From 647b30b335786b43602f2988d9d62aa676d380d9 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Wed, 5 Mar 2025 09:33:22 +0000 Subject: [PATCH 01/34] Update ScS2 parity data --- example/data/ScS2-Li.xyz | 37770 ++++++++++++++---------------- tools/check_accuracy_ScS2-Li.py | 62 + 2 files changed, 17975 insertions(+), 19857 deletions(-) create mode 100644 tools/check_accuracy_ScS2-Li.py diff --git a/example/data/ScS2-Li.xyz b/example/data/ScS2-Li.xyz index 634544f6..f0cef6d8 100644 --- a/example/data/ScS2-Li.xyz +++ b/example/data/ScS2-Li.xyz @@ -1,19934 +1,17990 @@ 16 -Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.89346606 stress="-0.05031732949626124 0.023370273341839044 -0.0257594759430408 0.023370273341839044 -0.07285672587814608 -0.0016532144993336806 -0.0257594759430408 -0.0016532144993336806 -0.12849989918539698" free_energy=-73.98421704 pbc="T T T" -Sc 1.81914144 3.92943949 3.25031473 0.83471620 1.83761534 0.89703826 -Sc 0.97726867 3.24972337 0.46414120 -0.87587926 -0.63468827 1.08536262 -Sc 2.44317165 6.49944682 1.85656519 0.66725410 -0.17220424 -1.12643871 -Sc 5.37497760 0.81243059 1.39242393 -1.54315078 -1.73955526 -0.51670148 -S 3.90907463 8.93673935 2.78484784 -0.74833372 -1.39083444 -0.32276478 -S 3.90907463 8.12430842 0.46414085 -0.91679498 -2.42604908 1.33771716 -S 4.88634324 -0.00000022 4.64141377 2.97222939 2.69179309 0.09914147 -S 0.97726867 6.49944689 3.71313090 1.16350496 1.21684521 2.94569042 -S 0.48863431 4.87458515 1.85656535 -4.46421049 3.03428388 -3.36699000 -S 1.46590298 1.62486169 2.32070689 0.08632505 0.47696536 -1.56546235 -S 2.44317165 -0.00000011 4.17727250 -1.12440659 -0.49373708 0.08315477 -S 2.44317165 2.43729248 4.64141377 4.28687308 -2.71608464 2.23323899 -Li 3.42044026 6.49944678 4.17727217 0.57102059 0.40137708 1.12442167 -Li 5.37497760 2.43729235 4.17727226 -0.95385787 -0.91832769 -0.76925449 -Li 0.97726867 8.12430855 0.46414098 -0.39357610 0.44377535 -1.38206535 -Li 3.90907463 3.24972324 1.85656527 0.43828640 0.38882539 -0.75608821 -16 -Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.89346606 stress="-0.05031732949626124 0.023370273341839044 -0.0257594759430408 0.023370273341839044 -0.07285672587814608 -0.0016532144993336806 -0.0257594759430408 -0.0016532144993336806 -0.12849989918539698" free_energy=-73.98421704 pbc="T T T" -Sc 1.81914144 3.92943949 3.25031473 0.83471620 1.83761534 0.89703826 -Sc 0.97726867 3.24972337 0.46414120 -0.87587926 -0.63468827 1.08536262 -Sc 2.44317165 6.49944682 1.85656519 0.66725410 -0.17220424 -1.12643871 -Sc 5.37497760 0.81243059 1.39242393 -1.54315078 -1.73955526 -0.51670148 -S 3.90907463 8.93673935 2.78484784 -0.74833372 -1.39083444 -0.32276478 -S 3.90907463 8.12430842 0.46414085 -0.91679498 -2.42604908 1.33771716 -S 4.88634324 -0.00000022 4.64141377 2.97222939 2.69179309 0.09914147 -S 0.97726867 6.49944689 3.71313090 1.16350496 1.21684521 2.94569042 -S 0.48863431 4.87458515 1.85656535 -4.46421049 3.03428388 -3.36699000 -S 1.46590298 1.62486169 2.32070689 0.08632505 0.47696536 -1.56546235 -S 2.44317165 -0.00000011 4.17727250 -1.12440659 -0.49373708 0.08315477 -S 2.44317165 2.43729248 4.64141377 4.28687308 -2.71608464 2.23323899 -Li 3.42044026 6.49944678 4.17727217 0.57102059 0.40137708 1.12442167 -Li 5.37497760 2.43729235 4.17727226 -0.95385787 -0.91832769 -0.76925449 -Li 0.97726867 8.12430855 0.46414098 -0.39357610 0.44377535 -1.38206535 -Li 3.90907463 3.24972324 1.85656527 0.43828640 0.38882539 -0.75608821 -16 -Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.89346606 stress="-0.05031732949626124 0.023370273341839044 -0.0257594759430408 0.023370273341839044 -0.07285672587814608 -0.0016532144993336806 -0.0257594759430408 -0.0016532144993336806 -0.12849989918539698" free_energy=-73.98421704 pbc="T T T" -Sc 1.81914144 3.92943949 3.25031473 0.83471620 1.83761534 0.89703826 -Sc 0.97726867 3.24972337 0.46414120 -0.87587926 -0.63468827 1.08536262 -Sc 2.44317165 6.49944682 1.85656519 0.66725410 -0.17220424 -1.12643871 -Sc 5.37497760 0.81243059 1.39242393 -1.54315078 -1.73955526 -0.51670148 -S 3.90907463 8.93673935 2.78484784 -0.74833372 -1.39083444 -0.32276478 -S 3.90907463 8.12430842 0.46414085 -0.91679498 -2.42604908 1.33771716 -S 4.88634324 -0.00000022 4.64141377 2.97222939 2.69179309 0.09914147 -S 0.97726867 6.49944689 3.71313090 1.16350496 1.21684521 2.94569042 -S 0.48863431 4.87458515 1.85656535 -4.46421049 3.03428388 -3.36699000 -S 1.46590298 1.62486169 2.32070689 0.08632505 0.47696536 -1.56546235 -S 2.44317165 -0.00000011 4.17727250 -1.12440659 -0.49373708 0.08315477 -S 2.44317165 2.43729248 4.64141377 4.28687308 -2.71608464 2.23323899 -Li 3.42044026 6.49944678 4.17727217 0.57102059 0.40137708 1.12442167 -Li 5.37497760 2.43729235 4.17727226 -0.95385787 -0.91832769 -0.76925449 -Li 0.97726867 8.12430855 0.46414098 -0.39357610 0.44377535 -1.38206535 -Li 3.90907463 3.24972324 1.85656527 0.43828640 0.38882539 -0.75608821 +Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.78654479980469 pbc="T T T" +Sc 1.81914144 3.92943949 3.25031473 1.12584770 1.82058311 1.12113392 +Sc 0.97726867 3.24972337 0.46414120 -0.51019359 -0.29987341 1.02610350 +Sc 2.44317165 6.49944682 1.85656519 0.90591246 0.60234207 -1.52999043 +Sc 5.37497760 0.81243059 1.39242393 -1.66288161 -2.11288285 0.23300396 +S 3.90907463 8.93673935 2.78484784 -0.55339110 -0.21695703 0.22416361 +S 3.90907463 8.12430842 0.46414085 0.08461925 -1.93292165 0.25397563 +S 4.88634324 -0.00000022 4.64141377 2.32365131 1.17302024 -0.03051800 +S 0.97726867 6.49944689 3.71313090 0.35686678 1.23857820 2.46570110 +S 0.48863431 4.87458515 1.85656535 -4.26190424 2.76671886 -2.88613653 +S 1.46590298 1.62486169 2.32070689 -0.23751307 0.08061181 -1.86150229 +S 2.44317165 -0.00000011 4.17727250 -1.21173978 -0.84375489 -0.05759007 +S 2.44317165 2.43729248 4.64141377 4.10920286 -2.46746826 2.55183244 +Li 3.42044026 6.49944678 4.17727217 0.72328359 0.33914027 1.60824716 +Li 5.37497760 2.43729235 4.17727226 -1.18806338 -0.83101255 -1.07464314 +Li 0.97726867 8.12430855 0.46414098 -0.54797262 0.36494714 -1.42292213 +Li 3.90907463 3.24972324 1.85656527 0.54427516 0.31892774 -0.62085992 +16 +Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.78654479980469 pbc="T T T" +Sc 1.81914144 3.92943949 3.25031473 1.12584770 1.82058311 1.12113392 +Sc 0.97726867 3.24972337 0.46414120 -0.51019359 -0.29987341 1.02610350 +Sc 2.44317165 6.49944682 1.85656519 0.90591246 0.60234207 -1.52999043 +Sc 5.37497760 0.81243059 1.39242393 -1.66288161 -2.11288285 0.23300396 +S 3.90907463 8.93673935 2.78484784 -0.55339110 -0.21695703 0.22416361 +S 3.90907463 8.12430842 0.46414085 0.08461925 -1.93292165 0.25397563 +S 4.88634324 -0.00000022 4.64141377 2.32365131 1.17302024 -0.03051800 +S 0.97726867 6.49944689 3.71313090 0.35686678 1.23857820 2.46570110 +S 0.48863431 4.87458515 1.85656535 -4.26190424 2.76671886 -2.88613653 +S 1.46590298 1.62486169 2.32070689 -0.23751307 0.08061181 -1.86150229 +S 2.44317165 -0.00000011 4.17727250 -1.21173978 -0.84375489 -0.05759007 +S 2.44317165 2.43729248 4.64141377 4.10920286 -2.46746826 2.55183244 +Li 3.42044026 6.49944678 4.17727217 0.72328359 0.33914027 1.60824716 +Li 5.37497760 2.43729235 4.17727226 -1.18806338 -0.83101255 -1.07464314 +Li 0.97726867 8.12430855 0.46414098 -0.54797262 0.36494714 -1.42292213 +Li 3.90907463 3.24972324 1.85656527 0.54427516 0.31892774 -0.62085992 +16 +Lattice="5.86361191 -2.6e-07 -2.6e-07 0.0 9.74917035 -4.3e-07 0.0 0.0 5.56969681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.78654479980469 pbc="T T T" +Sc 1.81914144 3.92943949 3.25031473 1.12584770 1.82058311 1.12113392 +Sc 0.97726867 3.24972337 0.46414120 -0.51019359 -0.29987341 1.02610350 +Sc 2.44317165 6.49944682 1.85656519 0.90591246 0.60234207 -1.52999043 +Sc 5.37497760 0.81243059 1.39242393 -1.66288161 -2.11288285 0.23300396 +S 3.90907463 8.93673935 2.78484784 -0.55339110 -0.21695703 0.22416361 +S 3.90907463 8.12430842 0.46414085 0.08461925 -1.93292165 0.25397563 +S 4.88634324 -0.00000022 4.64141377 2.32365131 1.17302024 -0.03051800 +S 0.97726867 6.49944689 3.71313090 0.35686678 1.23857820 2.46570110 +S 0.48863431 4.87458515 1.85656535 -4.26190424 2.76671886 -2.88613653 +S 1.46590298 1.62486169 2.32070689 -0.23751307 0.08061181 -1.86150229 +S 2.44317165 -0.00000011 4.17727250 -1.21173978 -0.84375489 -0.05759007 +S 2.44317165 2.43729248 4.64141377 4.10920286 -2.46746826 2.55183244 +Li 3.42044026 6.49944678 4.17727217 0.72328359 0.33914027 1.60824716 +Li 5.37497760 2.43729235 4.17727226 -1.18806338 -0.83101255 -1.07464314 +Li 0.97726867 8.12430855 0.46414098 -0.54797262 0.36494714 -1.42292213 +Li 3.90907463 3.24972324 1.85656527 0.54427516 0.31892774 -0.62085992 12 -Lattice="4.35495586 -2.51433528 -2.2e-07 0.0 5.02867005 -2.2e-07 0.0 0.0 7.59447827" Properties=species:S:1:pos:R:3:forces:R:3 energy=67.91947666 stress="-1.774585990213945 -0.19830312529548552 0.10386615594659412 -0.19830312529548552 -1.5765740645364934 0.019995245301984127 0.10386615594659412 0.019995245301984127 -0.9468826072761528" free_energy=67.8745021 pbc="T T T" -Li 2.85080658 -0.54541055 2.92325947 -7.76816615 1.62238732 -7.82579108 -Li 2.33296327 1.54120582 3.02725456 -2.04995195 -0.43487323 -2.41637928 -Li 0.15696907 0.16111637 4.24605972 26.18314416 31.19244815 -4.95266092 -S 0.43549559 2.76576855 4.55668711 43.15047737 4.27782465 25.96603119 -S 2.61297352 3.01720218 4.55668716 -24.30302419 -10.56429767 23.57574212 -S 2.17747793 0.25143363 4.55668747 -38.49972208 19.87872567 6.53952648 -S 0.87099117 4.02293609 3.03779152 43.01860985 22.20931680 -12.85529812 -S 0.43549559 1.76003454 3.03779143 27.29639017 -12.05785649 -14.93734028 -S 3.91946027 1.76003474 4.55668758 -21.07808759 -21.81415510 38.27053673 -Sc 3.48396469 -2.01146782 3.03779174 -5.39412324 -9.89665051 -34.74528168 -Sc 3.48396469 -0.50286681 4.55668748 7.92403656 -18.65905094 13.21905890 -Sc 3.91946027 0.75430073 3.03779189 -48.47958292 -5.75381865 -29.83814406 +Lattice="4.35495586 -2.51433528 -2.2e-07 0.0 5.02867005 -2.2e-07 0.0 0.0 7.59447827" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.895397186279297 pbc="T T T" +Li 2.85080658 -0.54541055 2.92325947 -4.66178513 1.62261188 -2.40071869 +Li 2.33296327 1.54120582 3.02725456 -4.31743479 -0.06373155 -0.28042412 +Li 0.15696907 0.16111637 4.24605972 9.62705135 8.59183025 1.85730112 +S 0.43549559 2.76576855 4.55668711 25.65272903 9.77922916 7.72832298 +S 2.61297352 3.01720218 4.55668716 -9.94035053 -0.92107737 4.75111151 +S 2.17747793 0.25143363 4.55668747 -22.87705612 12.41798782 -0.31680048 +S 0.87099117 4.02293609 3.03779152 26.76432610 12.58794022 -3.93048191 +S 0.43549559 1.76003454 3.03779143 7.70099115 -4.54119444 -3.47855806 +S 3.91946027 1.76003474 4.55668758 -4.66702795 -7.03906870 11.61789322 +Sc 3.48396469 -2.01146782 3.03779174 -3.29303098 -2.98750949 -12.65282726 +Sc 3.48396469 -0.50286681 4.55668748 1.36004531 -22.83626747 1.16453600 +Sc 3.91946027 0.75430073 3.03779189 -21.34845352 -6.61075163 -4.05935431 12 -Lattice="4.35495586 -2.51433528 -2.2e-07 0.0 5.02867005 -2.2e-07 0.0 0.0 7.59447827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46705972 stress="-0.7670365346963876 0.06352060473781194 -0.005773971470998512 0.06352060473781194 -0.7780898390824903 -0.005946977153643908 -0.005773971470998512 -0.005946977153643908 -0.01386269121122854" free_energy=-25.59786584 pbc="T T T" -Li 2.44528703 -0.27181221 1.69235747 0.02440600 -0.01114418 0.00165911 -Li 2.45712572 1.40081502 1.68130150 0.02802303 -0.00718795 -0.00161738 -Li 0.82946466 -0.24192690 3.96608514 0.06229305 0.00117740 -0.01290302 -S 1.04060255 3.10066640 6.28334386 -0.04656948 0.01084240 0.01320765 -S 2.69582355 2.69601667 6.26252190 -0.04278647 0.00809672 0.01438676 -S 1.44261985 0.56231302 5.96102418 -0.04247250 0.01155886 -0.01905960 -S 0.70936639 4.61052654 1.68631825 0.02105045 -0.00505073 0.00236172 -S 0.73628629 1.60869695 1.66301989 0.02202661 -0.01029511 -0.00792593 -S 3.86849993 1.45975996 6.26231643 -0.03767948 0.01179722 0.01554565 -Sc 2.94268910 3.09969903 1.70144855 0.02429746 -0.01128732 -0.01449810 -Sc 3.68743524 -0.59737788 6.29677002 -0.04031307 0.01067654 0.02001405 -Sc 3.82482225 0.57558097 1.67466971 0.02772440 -0.00918384 -0.01117091 -16 -Lattice="4.18088369 0.0 0.0 0.0 4.18088369 0.0 0.0 0.0 9.14091542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.64041981 stress="-1.0030027414690386 -5.30528275700077e-10 -2.6457757184619132e-08 -5.30528275700077e-10 -1.0030013084185432 -2.7568745809026352e-08 -2.6457757184619132e-08 -2.7568745809026352e-08 -0.8393588388267162" free_energy=-61.65673657 pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 -0.00000470 0.00000474 -0.00000014 -Li 0.00000000 2.09044184 2.28522886 0.00000479 -0.00000479 0.00000016 -Li 2.09044184 2.09044184 4.57045771 -0.00000474 0.00000482 0.00000005 -Li 2.09044184 0.00000000 6.85568657 0.00000467 -0.00000482 -0.00000003 -Sc 2.09044184 0.00000000 2.28522886 -0.00000001 -0.00000002 -0.00000281 -Sc 2.09044184 2.09044184 0.00000000 -0.00000002 0.00000001 0.00000278 -Sc 0.00000000 2.09044184 6.85568657 0.00000000 -0.00000004 -0.00000280 -Sc 0.00000000 0.00000000 4.57045771 -0.00000002 0.00000000 0.00000281 -S 0.00000000 0.00000000 2.45921731 0.00000009 0.00000156 -5.40220386 -S 2.09044184 0.00000000 0.17398846 0.00000155 0.00000009 -5.40220815 -S 2.09044184 2.09044184 2.11124040 -0.00000158 -0.00000004 5.40220813 -S 2.09044184 0.00000000 4.39646925 -0.00000008 -0.00000152 5.40220391 -S 2.09044184 2.09044184 7.02967502 0.00000010 0.00000152 -5.40220389 -S 0.00000000 2.09044184 4.74444617 0.00000158 0.00000007 -5.40220809 -S 0.00000000 0.00000000 6.68169811 -0.00000158 -0.00000006 5.40220806 -S 0.00000000 2.09044184 8.96692696 -0.00000006 -0.00000153 5.40220388 -16 -Lattice="4.18088369 0.0 0.0 0.0 4.18088369 0.0 0.0 0.0 9.14091542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.99848071 stress="-0.9691535048830493 -2.1221131028003078e-10 -3.648162084078764e-08 -2.1221131028003078e-10 -0.9691535053199548 -3.799830755837728e-08 -3.648162084078764e-08 -3.799830755837728e-08 -0.403868552349057" free_energy=-68.04933826 pbc="T T T" -Li -0.00000008 0.00000008 0.00000000 0.00000190 -0.00000193 0.00000028 -Li 0.00000008 2.09044176 2.28522886 -0.00000177 0.00000187 -0.00000004 -Li 2.09044176 2.09044193 4.57045771 0.00000179 -0.00000183 0.00000009 -Li 2.09044193 -0.00000008 6.85568657 -0.00000177 0.00000185 -0.00000002 -Sc 2.09044184 0.00000000 2.28522886 -0.00000042 0.00000039 0.00000002 -Sc 2.09044184 2.09044184 0.00000000 0.00000051 -0.00000041 0.00000010 -Sc 0.00000000 2.09044184 6.85568657 -0.00000050 0.00000047 -0.00000013 -Sc 0.00000000 0.00000004 4.57045771 0.00000039 -0.00000042 -0.00000011 -S 0.00000000 -0.00000004 2.20459382 0.00000013 -0.00000256 -0.00620703 -S 2.09044180 0.00000000 -0.08063503 -0.00000265 0.00000024 -0.00620707 -S 2.09044189 2.09044184 2.36586389 0.00000266 -0.00000029 0.00620692 -S 2.09044184 0.00000004 4.65109274 -0.00000020 0.00000242 0.00620718 -S 2.09044184 2.09044180 6.77505144 0.00000024 -0.00000245 -0.00620679 -S -0.00000004 2.09044184 4.48982268 -0.00000261 0.00000031 -0.00620747 -S 0.00000004 0.00000000 6.93632169 0.00000259 -0.00000031 0.00620650 -S 0.00000000 2.09044189 9.22155045 -0.00000029 0.00000265 0.00620755 -16 -Lattice="5.03229512 -0.0 -5.2e-07 1e-08 5.03229397 -5.1e-07 -1e-06 -9.9e-07 10.28130394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-97.90592503 stress="3.4119958617735937e-06 6.99049022098925e-10 -1.9161433016461603e-09 6.99049022098925e-10 3.4132753711443998e-06 -1.310716916435484e-09 -1.9161433016461603e-09 -1.310716916435484e-09 6.334732306187451e-06" free_energy=-97.90664278 pbc="T T T" -Li 5.03229548 -0.00000235 10.28130352 0.00000038 -0.00000036 0.00000003 -Li -0.00000160 2.51614810 2.57032563 -0.00000034 0.00000038 -0.00000002 -Li 2.51614842 2.51614513 5.14065156 0.00000038 -0.00000035 0.00000002 -Li 2.51614546 5.03229459 7.71097708 -0.00000036 0.00000036 -0.00000003 -Sc 2.51614722 5.03229382 2.57032532 0.00000005 -0.00000003 0.00000002 -Sc 2.51614667 2.51614589 10.28130332 -0.00000004 0.00000003 0.00000001 -Sc -0.00000085 2.51614634 7.71097780 0.00000003 -0.00000003 -0.00000001 -Sc 5.03229472 -0.00000060 5.14065135 -0.00000005 0.00000003 -0.00000001 -S -0.00000045 5.03229452 2.61769329 0.00000007 -0.00000010 -0.00007018 -S 2.51614736 -0.00000120 10.32867150 -0.00000011 0.00000009 -0.00007025 -S 2.51614651 2.51614694 2.52295765 0.00000008 -0.00000008 0.00007035 -S 2.51614727 -0.00000130 5.09328389 -0.00000007 0.00000006 0.00007008 -S 2.51614661 2.51614704 7.75834526 0.00000009 -0.00000009 -0.00007021 -S 5.03229543 2.51614628 5.18801901 -0.00000011 0.00000009 -0.00007025 -S -0.00000154 5.03229343 7.66360963 0.00000010 -0.00000009 0.00007036 -S 5.03229533 2.51614618 -0.04736859 -0.00000010 0.00000008 0.00007007 -4 -Lattice="3.27992818 -1.4e-07 -1.4e-07 0.0 3.27992818 -1.4e-07 0.0 0.0 4.73442175" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.75179268 stress="-1.212504408502726 -0.11428875592290756 -0.1103965512002558 -0.11428875592290756 -1.4008542661727996 0.027549060869431957 -0.1103965512002558 0.027549060869431957 -0.7333821819365298" free_energy=0.72256091 pbc="T T T" -Li 2.42929140 2.63361865 0.79338410 -1.89916651 -0.36175933 -7.03030835 -S 0.46334453 2.06526390 1.95534964 -6.49250932 -4.00011879 -15.85968243 -S 2.45532501 0.57585341 2.20920283 7.19270919 9.59809621 -10.60835399 -Sc 1.96795691 2.29594981 2.84065325 1.19896663 -5.23621809 33.49834476 -4 -Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.83415632 stress="-0.7331718520979682 0.2699235435504365 0.06343598122112856 0.2699235435504365 -0.8808651924875224 -0.14581896634051797 0.06343598122112856 -0.14581896634051797 -0.08294299674878891" free_energy=-8.85684092 pbc="T T T" -Li 1.64274227 2.26879261 1.03166417 -1.70852825 0.22526931 -3.20810549 -S 3.22699393 2.38436501 2.36175799 -6.79652099 15.41528562 7.23197904 -S 0.07223072 0.94886547 1.92038375 2.70440950 -11.25558313 -1.53006168 -Sc 1.89293585 0.37858724 1.51434876 5.80063974 -4.38497180 -2.49381187 -4 -Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.62145955 stress="-0.09613216853900557 -0.08413297232030115 -0.00022543141331050936 -0.08413297232030115 -0.6337168538279048 6.863227722365228e-05 -0.00022543141331050936 6.863227722365228e-05 -0.0032564388921084426" free_energy=-16.65849333 pbc="T T T" -Li 1.70534397 1.97031762 -0.58599245 -0.00147113 -0.00074784 -0.00858316 -S 3.40349702 2.92803201 3.08004746 -0.00387669 -0.00024618 0.00449418 -S 0.01118407 1.00515586 3.08035855 -0.00379186 0.00027764 0.00662470 -Sc 1.71487771 0.07710488 1.25374115 0.00913968 0.00071638 -0.00253572 -4 -Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.62145955 stress="-0.09613216853900557 -0.08413297232030115 -0.00022543141331050936 -0.08413297232030115 -0.6337168538279048 6.863227722365228e-05 -0.00022543141331050936 6.863227722365228e-05 -0.0032564388921084426" free_energy=-16.65849333 pbc="T T T" -Li 1.70534397 1.97031762 -0.58599245 -0.00147113 -0.00074784 -0.00858316 -S 3.40349702 2.92803201 3.08004746 -0.00387669 -0.00024618 0.00449418 -S 0.01118407 1.00515586 3.08035855 -0.00379186 0.00027764 0.00662470 -Sc 1.71487771 0.07710488 1.25374115 0.00913968 0.00071638 -0.00253572 -4 -Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.22163177 stress="-0.41289164298857806 0.13611512444308912 -0.009048901170933876 0.13611512444308912 -0.25007716276619885 -0.04837424272319029 -0.009048901170933876 -0.04837424272319029 -0.03503556225403636" free_energy=-15.24401145 pbc="T T T" -Sc 0.49967325 4.40288107 2.18426517 -9.28478478 9.61288442 -0.12993352 -Li 2.27864872 1.43656798 1.70969308 0.13327023 -3.60476071 -0.34348130 -S 2.02854434 3.25895311 2.24274241 9.46642441 -2.59250625 3.45028273 -S 0.37613929 2.21091788 1.48383180 -0.31490986 -3.41561745 -2.97686791 -4 -Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.53486356 stress="-0.12961333443144948 -3.0868943759337124e-06 -2.2889923322990485e-06 -3.0868943759337124e-06 -0.01925253005788961 -0.010366719264513189 -2.2889923322990485e-06 -0.010366719264513189 -0.02550296677004164" free_energy=-22.53486763 pbc="T T T" -Sc 0.35544422 5.21611486 3.04156085 0.00021872 0.00116340 -0.00160014 -Li 2.23600585 0.60445777 1.30704152 0.00033186 0.00173500 0.00033566 -S 2.23617932 4.04903405 2.18539798 -0.00009106 -0.00286089 -0.00380049 -S 0.35537621 1.43971337 1.08653211 -0.00045951 -0.00003751 0.00506497 -4 -Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.53486356 stress="-0.12961333443144948 -3.0868943759337124e-06 -2.2889923322990485e-06 -3.0868943759337124e-06 -0.01925253005788961 -0.010366719264513189 -2.2889923322990485e-06 -0.010366719264513189 -0.02550296677004164" free_energy=-22.53486763 pbc="T T T" -Sc 0.35544422 5.21611486 3.04156085 0.00021872 0.00116340 -0.00160014 -Li 2.23600585 0.60445777 1.30704152 0.00033186 0.00173500 0.00033566 -S 2.23617932 4.04903405 2.18539798 -0.00009106 -0.00286089 -0.00380049 -S 0.35537621 1.43971337 1.08653211 -0.00045951 -0.00003751 0.00506497 -4 -Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.93413836 stress="-0.29627961780704076 -0.11889499057531124 0.014147955403744212 -0.11889499057531124 -0.5870334546389606 -0.041610735660785894 0.014147955403744212 -0.041610735660785894 -0.08790424200527694" free_energy=-13.94815301 pbc="T T T" -Li 2.34081820 1.81506664 2.14815150 0.59662973 -0.01248667 2.34473560 -S 0.39672407 2.47076336 2.09834995 -1.55390998 3.50902546 1.47424410 -S 0.13007696 0.74247557 1.32667589 8.07411052 1.15398075 -1.26458152 -Sc 2.59315730 0.00000011 1.35881922 -7.11683027 -4.65051955 -2.55439818 -4 -Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23682462 stress="0.14004394462326186 4.617791761501155e-05 -2.6972119951683175e-06 4.617791761501155e-05 -0.23954774356173159 7.6136487336265595e-06 -2.6972119951683175e-06 7.6136487336265595e-06 -0.1936675160164714" free_energy=-18.30994296 pbc="T T T" -Li 2.44376663 1.35758398 2.58080967 -0.00387541 -0.00751405 0.00126271 -S 0.28674299 3.02547054 2.58346028 -0.00303718 0.00806198 -0.00171639 -S 0.28571360 1.16952348 0.88510195 0.00416645 0.00605444 -0.00224157 -Sc 2.44455335 -0.52427236 0.88262467 0.00274613 -0.00660236 0.00269525 -4 -Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23682462 stress="0.14004394462326186 4.617791761501155e-05 -2.6972119951683175e-06 4.617791761501155e-05 -0.23954774356173159 7.6136487336265595e-06 -2.6972119951683175e-06 7.6136487336265595e-06 -0.1936675160164714" free_energy=-18.30994296 pbc="T T T" -Li 2.44376663 1.35758398 2.58080967 -0.00387541 -0.00751405 0.00126271 -S 0.28674299 3.02547054 2.58346028 -0.00303718 0.00806198 -0.00171639 -S 0.28571360 1.16952348 0.88510195 0.00416645 0.00605444 -0.00224157 -Sc 2.44455335 -0.52427236 0.88262467 0.00274613 -0.00660236 0.00269525 -4 -Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.92648294 stress="-0.7943705696844482 0.038237286335766264 -0.004828368058533588 0.038237286335766264 -0.8851566121854123 -0.018431778342424307 -0.004828368058533588 -0.018431778342424307 -0.18982901000523703" free_energy=-11.9462829 pbc="T T T" -Li 3.17535101 -1.71579861 2.03345290 -3.65057499 -5.14274103 3.04882407 -S 1.06140560 1.33517925 1.57225652 4.50697467 6.39772869 1.48179766 -S 2.97778754 -0.02417259 1.60029640 3.27977303 8.44690261 0.81434493 -Sc 1.09952750 -0.63481246 1.25409109 -4.13617271 -9.70189027 -5.34496666 -4 -Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52991129 stress="-0.3474496547777862 0.11849870691235093 9.197238187536535e-06 0.11849870691235093 -0.21061891004345382 1.66842654255263e-05 9.197238187536535e-06 1.66842654255263e-05 -0.15590810476642303" free_energy=-18.57369542 pbc="T T T" -Li 2.99502263 -1.84634102 2.02945209 0.00134300 -0.00368063 -0.00303459 -S 1.16259867 1.32734606 1.99610177 -0.00263031 -0.00181621 0.00295247 -S 2.99439389 0.26950364 1.99588127 0.00338147 -0.00212363 0.00219105 -Sc 1.16205645 -0.79011308 0.43866178 -0.00209415 0.00762047 -0.00210893 -4 -Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52991129 stress="-0.3474496547777862 0.11849870691235093 9.197238187536535e-06 0.11849870691235093 -0.21061891004345382 1.66842654255263e-05 9.197238187536535e-06 1.66842654255263e-05 -0.15590810476642303" free_energy=-18.57369542 pbc="T T T" -Li 2.99502263 -1.84634102 2.02945209 0.00134300 -0.00368063 -0.00303459 -S 1.16259867 1.32734606 1.99610177 -0.00263031 -0.00181621 0.00295247 -S 2.99439389 0.26950364 1.99588127 0.00338147 -0.00212363 0.00219105 -Sc 1.16205645 -0.79011308 0.43866178 -0.00209415 0.00762047 -0.00210893 -4 -Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.87625359 stress="-0.3521500529063269 -0.023078772508574607 0.08794437668778646 -0.023078772508574607 -0.4365979397644198 -0.08204686574090847 0.08794437668778646 -0.08204686574090847 -0.24694817823046344" free_energy=-16.89348285 pbc="T T T" -Li 0.88159689 1.63425969 4.27155182 0.53419707 1.68415154 0.58194868 -S 2.91287031 1.33299118 1.68157960 3.11507054 -3.45615055 -2.38589628 -S 0.94611548 0.99052363 2.34025847 -2.14750264 -2.85802072 1.86818153 -Sc 1.75333512 3.07400678 2.27121962 -1.50176497 4.63001972 -0.06423394 -4 -Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.50446724 stress="-0.32914133322996997 -0.07304894604663552 0.09811470953901963 -0.07304894604663552 -0.18203138063790678 -0.005099405111728866 0.09811470953901963 -0.005099405111728866 -0.277899193447025" free_energy=-18.56321343 pbc="T T T" -Li 0.67578080 1.95898844 4.33128450 -0.00289553 0.00161063 -0.00208660 -S 2.98664420 1.25575546 1.36832261 0.00268310 0.00158776 0.00716022 -S 1.18307066 0.72521996 2.61106440 0.00028153 0.00235998 -0.00365320 -Sc 1.64842218 3.09181744 2.25393802 -0.00006910 -0.00555837 -0.00142041 -4 -Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.50446724 stress="-0.32914133322996997 -0.07304894604663552 0.09811470953901963 -0.07304894604663552 -0.18203138063790678 -0.005099405111728866 0.09811470953901963 -0.005099405111728866 -0.277899193447025" free_energy=-18.56321343 pbc="T T T" -Li 0.67578080 1.95898844 4.33128450 -0.00289553 0.00161063 -0.00208660 -S 2.98664420 1.25575546 1.36832261 0.00268310 0.00158776 0.00716022 -S 1.18307066 0.72521996 2.61106440 0.00028153 0.00235998 -0.00365320 -Sc 1.64842218 3.09181744 2.25393802 -0.00006910 -0.00555837 -0.00142041 -4 -Lattice="2.74636823 -1.58561665 -1.4e-07 0.0 3.17123298 -1.4e-07 0.0 0.0 5.36374247" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.19301481 stress="-2.038964156628892 -0.06450018114007922 -0.14195848335774194 -0.06450018114007922 -2.857280779059287 -0.4006274905381518 -0.14195848335774194 -0.4006274905381518 -0.7548969677862872" free_energy=19.18525743 pbc="T T T" -Li 2.63085541 -1.29587157 3.77015690 -0.01073008 -3.87507349 10.22552150 -S 1.29415347 0.70382737 2.44113755 -5.56493644 5.26793188 -2.36018550 -S 0.20541362 1.77550230 2.90377394 11.22218048 30.68748589 27.08070362 -Sc 1.92245776 -0.79280814 2.14549725 -5.64651396 -32.08034427 -34.94603962 -4 -Lattice="3.26873781 -1.2e-07 0.55186011 0.0 3.67364976 -1.6e-07 0.0 0.0 4.25825772" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.96204899 stress="-1.9350406480541251 0.1224640734378141 -0.3271380610449112 0.1224640734378141 -1.9789367818679384 -0.05566914495698027 -0.3271380610449112 -0.05566914495698027 -0.2570396068845196" free_energy=8.93986345 pbc="T T T" -Li 3.12116727 0.13909474 1.52364856 2.28991269 2.79765024 -5.23568951 -S 1.77485265 1.42376298 2.32275991 6.20586593 -54.06200800 3.67455568 -S 1.90906007 2.85203990 2.49071146 -1.32285325 49.83840681 15.54181898 -Sc 0.32687378 2.20418988 1.75848922 -7.17292536 1.42595096 -13.98068515 -16 -Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.51604309 stress="-0.04342693968737258 -0.009237397080859964 -0.0008784714130313691 -0.009237397080859964 -0.023669840170969497 0.006189141029313415 -0.0008784714130313691 0.006189141029313415 -0.03838656616977144" free_energy=-73.64578403 pbc="T T T" -Sc 1.40122558 6.71027278 2.98000128 1.91901027 2.20234686 -0.87274070 -Sc 2.96429219 4.15000887 2.96429188 3.39056070 -1.03785384 -1.74807642 -Sc 2.96429219 5.92858417 0.59285802 0.38783004 1.44652007 -1.13696467 -Sc 0.00000000 0.59285841 5.33572587 -0.57552469 1.05834017 2.19722707 -S 4.74286748 0.59285820 6.52144255 -0.81498987 -3.39920580 -0.22684620 -S 4.74286748 2.37143350 1.77857499 -1.02357843 0.00659657 0.28372238 -S 6.52144278 2.37143342 -0.00000039 2.06579447 0.78779868 -0.26599914 -S 1.77857530 2.37143363 6.52144260 -1.38488477 -1.03282430 -0.90272094 -S 3.55715059 2.96429203 4.74286720 -0.86743454 -1.10450934 2.71301879 -S 5.33572589 4.15000877 3.55715018 0.63804006 -0.68503622 -0.12123381 -S 6.52144278 5.92858402 3.55715005 -1.76802693 1.91875950 1.44188460 -S 1.18571689 4.74286743 1.77857504 -2.18109592 -1.39439661 -2.84552760 -Li 1.18571689 2.37143365 3.55715044 -0.38485203 0.63690146 0.30889003 -Li 5.33572589 5.33572566 5.92858384 0.29235793 -0.43812001 -0.27340326 -Li 6.52144278 -0.00000028 1.18571660 -0.84511041 0.51128663 -0.12382755 -Li 2.96429219 5.92858417 4.74286710 1.15190409 0.52339617 1.57259743 -16 -Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.51604309 stress="-0.04342693968737258 -0.009237397080859964 -0.0008784714130313691 -0.009237397080859964 -0.023669840170969497 0.006189141029313415 -0.0008784714130313691 0.006189141029313415 -0.03838656616977144" free_energy=-73.64578403 pbc="T T T" -Sc 1.40122558 6.71027278 2.98000128 1.91901027 2.20234686 -0.87274070 -Sc 2.96429219 4.15000887 2.96429188 3.39056070 -1.03785384 -1.74807642 -Sc 2.96429219 5.92858417 0.59285802 0.38783004 1.44652007 -1.13696467 -Sc 0.00000000 0.59285841 5.33572587 -0.57552469 1.05834017 2.19722707 -S 4.74286748 0.59285820 6.52144255 -0.81498987 -3.39920580 -0.22684620 -S 4.74286748 2.37143350 1.77857499 -1.02357843 0.00659657 0.28372238 -S 6.52144278 2.37143342 -0.00000039 2.06579447 0.78779868 -0.26599914 -S 1.77857530 2.37143363 6.52144260 -1.38488477 -1.03282430 -0.90272094 -S 3.55715059 2.96429203 4.74286720 -0.86743454 -1.10450934 2.71301879 -S 5.33572589 4.15000877 3.55715018 0.63804006 -0.68503622 -0.12123381 -S 6.52144278 5.92858402 3.55715005 -1.76802693 1.91875950 1.44188460 -S 1.18571689 4.74286743 1.77857504 -2.18109592 -1.39439661 -2.84552760 -Li 1.18571689 2.37143365 3.55715044 -0.38485203 0.63690146 0.30889003 -Li 5.33572589 5.33572566 5.92858384 0.29235793 -0.43812001 -0.27340326 -Li 6.52144278 -0.00000028 1.18571660 -0.84511041 0.51128663 -0.12382755 -Li 2.96429219 5.92858417 4.74286710 1.15190409 0.52339617 1.57259743 -16 -Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.51604309 stress="-0.04342693968737258 -0.009237397080859964 -0.0008784714130313691 -0.009237397080859964 -0.023669840170969497 0.006189141029313415 -0.0008784714130313691 0.006189141029313415 -0.03838656616977144" free_energy=-73.64578403 pbc="T T T" -Sc 1.40122558 6.71027278 2.98000128 1.91901027 2.20234686 -0.87274070 -Sc 2.96429219 4.15000887 2.96429188 3.39056070 -1.03785384 -1.74807642 -Sc 2.96429219 5.92858417 0.59285802 0.38783004 1.44652007 -1.13696467 -Sc 0.00000000 0.59285841 5.33572587 -0.57552469 1.05834017 2.19722707 -S 4.74286748 0.59285820 6.52144255 -0.81498987 -3.39920580 -0.22684620 -S 4.74286748 2.37143350 1.77857499 -1.02357843 0.00659657 0.28372238 -S 6.52144278 2.37143342 -0.00000039 2.06579447 0.78779868 -0.26599914 -S 1.77857530 2.37143363 6.52144260 -1.38488477 -1.03282430 -0.90272094 -S 3.55715059 2.96429203 4.74286720 -0.86743454 -1.10450934 2.71301879 -S 5.33572589 4.15000877 3.55715018 0.63804006 -0.68503622 -0.12123381 -S 6.52144278 5.92858402 3.55715005 -1.76802693 1.91875950 1.44188460 -S 1.18571689 4.74286743 1.77857504 -2.18109592 -1.39439661 -2.84552760 -Li 1.18571689 2.37143365 3.55715044 -0.38485203 0.63690146 0.30889003 -Li 5.33572589 5.33572566 5.92858384 0.29235793 -0.43812001 -0.27340326 -Li 6.52144278 -0.00000028 1.18571660 -0.84511041 0.51128663 -0.12382755 -Li 2.96429219 5.92858417 4.74286710 1.15190409 0.52339617 1.57259743 -16 -Lattice="6.14479591 -2.7e-07 -2.7e-07 0.0 6.14479591 -2.7e-07 0.0 0.0 9.4326086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.85969095 stress="-0.05901752557891276 -0.02230281323301157 0.004579277774217288 -0.02230281323301157 -0.02001355900074809 0.013164852417749125 0.004579277774217288 0.013164852417749125 -0.047656152030152006" free_energy=-74.97807829 pbc="T T T" -Sc 0.34197221 6.04274767 1.41077849 2.35747785 1.28166203 -1.77208170 -Sc 2.56033165 4.60859682 -0.00000032 2.64732893 -0.97882636 0.45248525 -Sc 5.12066324 0.51206608 3.93025337 0.88924033 0.92178781 -0.35626898 -Sc 1.02413267 3.58446422 7.07445625 -6.33477370 -3.31859844 -0.03488820 -S 5.63272960 1.53619873 6.28840545 1.58664060 0.17525818 0.33249457 -S 1.02413267 2.04826524 4.71630417 -0.48202653 0.06899262 1.59731235 -S 3.58446426 -0.00000016 5.50235483 -2.07612332 -0.51107246 0.07596332 -S 3.07239796 4.09653049 7.07445613 3.20942217 0.79631898 0.56121738 -S 3.58446426 4.60859678 3.93025325 -0.66577139 0.99548350 1.00994472 -S 4.60859693 5.12066304 1.57210104 -4.38290113 -1.18931051 -0.30419313 -S 0.51206631 2.04826526 2.35815204 0.74234075 0.54730477 -1.93051756 -S 4.60859693 3.07239775 8.64655758 0.01024413 -0.11046915 0.72494334 -Li 2.04826528 1.53619889 -0.00000016 0.36139519 0.56646447 -0.29065114 -Li 2.56033165 0.51206619 2.35815201 0.71126064 -0.01428649 0.80852546 -Li 1.53619898 -0.00000007 7.07445638 0.10484020 1.26488317 -0.22277146 -Li 1.02413267 5.12066319 4.71630403 1.32140528 -0.49559210 -0.65151423 -16 -Lattice="6.14479591 -2.7e-07 -2.7e-07 0.0 6.14479591 -2.7e-07 0.0 0.0 9.4326086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.85969095 stress="-0.05901752557891276 -0.02230281323301157 0.004579277774217288 -0.02230281323301157 -0.02001355900074809 0.013164852417749125 0.004579277774217288 0.013164852417749125 -0.047656152030152006" free_energy=-74.97807829 pbc="T T T" -Sc 0.34197221 6.04274767 1.41077849 2.35747785 1.28166203 -1.77208170 -Sc 2.56033165 4.60859682 -0.00000032 2.64732893 -0.97882636 0.45248525 -Sc 5.12066324 0.51206608 3.93025337 0.88924033 0.92178781 -0.35626898 -Sc 1.02413267 3.58446422 7.07445625 -6.33477370 -3.31859844 -0.03488820 -S 5.63272960 1.53619873 6.28840545 1.58664060 0.17525818 0.33249457 -S 1.02413267 2.04826524 4.71630417 -0.48202653 0.06899262 1.59731235 -S 3.58446426 -0.00000016 5.50235483 -2.07612332 -0.51107246 0.07596332 -S 3.07239796 4.09653049 7.07445613 3.20942217 0.79631898 0.56121738 -S 3.58446426 4.60859678 3.93025325 -0.66577139 0.99548350 1.00994472 -S 4.60859693 5.12066304 1.57210104 -4.38290113 -1.18931051 -0.30419313 -S 0.51206631 2.04826526 2.35815204 0.74234075 0.54730477 -1.93051756 -S 4.60859693 3.07239775 8.64655758 0.01024413 -0.11046915 0.72494334 -Li 2.04826528 1.53619889 -0.00000016 0.36139519 0.56646447 -0.29065114 -Li 2.56033165 0.51206619 2.35815201 0.71126064 -0.01428649 0.80852546 -Li 1.53619898 -0.00000007 7.07445638 0.10484020 1.26488317 -0.22277146 -Li 1.02413267 5.12066319 4.71630403 1.32140528 -0.49559210 -0.65151423 -16 -Lattice="6.60979416 0.13774065 0.13850775 0.13253467 5.80822854 0.06119353 0.22947137 0.15100719 10.23577159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.76468387 stress="-0.000458387015804344 0.0002416918428173334 -0.00045861974295512077 0.0002416918428173334 -2.9382029040277954e-06 -6.500096721421339e-05 -0.00045861974295512077 -6.500096721421339e-05 0.0004891046965900154" free_energy=-84.96091582 pbc="T T T" -Sc 0.26255890 5.48026871 0.98662421 -0.19577807 -0.01085799 -0.15551390 -Sc 3.69885069 4.52341082 -0.32320455 0.06045709 0.10784366 -0.16148796 -Sc 5.74429971 0.86430356 4.56506401 0.02504002 0.03223927 -0.01062252 -Sc 0.25843908 3.35026021 8.25054536 0.04687553 -0.02520370 -0.09226292 -S 6.85793293 1.54610823 6.79994688 0.00089231 -0.13757542 0.00005526 -S 1.10332448 2.10379727 4.79644849 0.01679991 -0.01941582 -0.09951285 -S 3.91735895 0.48703731 6.12094018 0.01188738 -0.01056790 0.09542874 -S 2.62347695 3.67935744 8.06555048 -0.01607091 -0.05509257 -0.03350425 -S 4.01527615 4.85001432 4.65044837 0.06916228 -0.00792589 0.01355331 -S 4.49393003 5.85002163 1.56322731 -0.14689655 0.08908609 -0.01918663 -S 0.97718725 1.61078702 1.96130389 -0.02417254 -0.10017711 -0.12029731 -S 5.43979548 2.85268524 10.17648595 0.04093922 0.17044050 0.08637854 -Li 2.67952099 1.66698495 0.23578131 0.18050730 0.02727878 0.13387009 -Li 2.70678228 0.52162436 3.09036276 -0.12009257 0.03746044 0.14222122 -Li 2.10362260 0.32544480 7.67188324 -0.09922959 0.00240542 0.02534825 -Li 1.78340982 4.32851561 5.12527229 0.14967920 -0.09993776 0.19553292 -4 -Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.84935194 stress="-0.13296062758900545 -0.013738651110143574 -0.0694155834545055 -0.013738651110143574 -0.056468162920031546 -0.006183652221222077 -0.0694155834545055 -0.006183652221222077 -0.1999378567202221" free_energy=-17.86647141 pbc="T T T" -Sc 3.01178110 1.85769913 -0.42758926 -3.90244908 -1.04345304 -4.86331803 -Li 2.48528405 2.29254347 2.05797500 -1.99807241 1.17240754 -0.36162319 -S 1.04498438 0.79183717 2.93438331 7.28014615 1.25263690 6.39595046 -S 0.00000000 3.26797103 2.88342291 -1.37962467 -1.38159140 -1.17100924 -4 -Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.98472752 stress="0.016491933690061248 0.013842863272418562 -0.014501191621682162 0.013842863272418562 -0.0046337181204735255 0.017168998294498146 -0.014501191621682162 0.017168998294498146 -0.0012894795262762082" free_energy=-23.98552627 pbc="T T T" -Sc 4.28782349 2.13818087 -1.05836074 -0.00058487 -0.00086453 0.00120006 -Li 1.17845918 3.17174326 3.06349858 0.00020075 -0.00045973 -0.00064934 -S 2.10767238 0.90916371 3.08011942 0.00132526 0.00012059 0.00137054 -S -1.03190552 1.99096296 2.36293465 -0.00094114 0.00120368 -0.00192127 -4 -Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.98472752 stress="0.016491933690061248 0.013842863272418562 -0.014501191621682162 0.013842863272418562 -0.0046337181204735255 0.017168998294498146 -0.014501191621682162 0.017168998294498146 -0.0012894795262762082" free_energy=-23.98552627 pbc="T T T" -Sc 4.28782349 2.13818087 -1.05836074 -0.00058487 -0.00086453 0.00120006 -Li 1.17845918 3.17174326 3.06349858 0.00020075 -0.00045973 -0.00064934 -S 2.10767238 0.90916371 3.08011942 0.00132526 0.00012059 0.00137054 -S -1.03190552 1.99096296 2.36293465 -0.00094114 0.00120368 -0.00192127 -4 -Lattice="3.24487583 -1.4e-07 -1.4e-07 0.0 4.58538753 -2e-07 0.0 0.0 4.62257615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.11862745 stress="-0.20134864230444274 0.06701570924583049 0.07005011605022667 0.06701570924583049 -0.2947103306339795 0.004556975070797388 0.07005011605022667 0.004556975070797388 -0.07808201171824265" free_energy=-17.15004824 pbc="T T T" -Sc 2.95410322 4.28117248 3.54037464 -3.12729406 -0.46358740 5.36920472 -Li 2.28395910 1.66475497 2.69008893 -0.05396423 2.46304313 0.88005089 -S 1.02602717 3.28451923 2.20572586 2.13384860 -2.43909372 -2.51175989 -S 0.64897517 0.91707752 1.84903053 1.04740970 0.43963798 -3.73749572 -4 -Lattice="3.24487583 -1.4e-07 -1.4e-07 0.0 4.58538753 -2e-07 0.0 0.0 4.62257615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.53916531 stress="-0.07401299148953354 0.009046396484529205 -0.017010885383155382 0.009046396484529205 -0.05383156331224878 -0.0006479470031722486 -0.017010885383155382 -0.0006479470031722486 0.040332382342300126" free_energy=-19.59738998 pbc="T T T" -Sc 3.27244524 4.08283735 4.04702867 -0.00098184 -0.00049428 0.00213711 -Li 1.92437617 1.68700801 2.99718004 -0.00161465 0.00461042 -0.00135785 -S 1.25916180 3.49650990 1.70878837 0.00012406 -0.00467722 -0.00048895 -S 0.45708152 0.88116895 1.53222289 0.00247242 0.00056108 -0.00029031 -4 -Lattice="3.93240712 0.16192329 -0.26754247 -0.1873291 4.18980289 -0.21512894 -0.92491155 0.33790228 7.37888986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.32144293 stress="8.789730056707616e-06 1.6759013738817877e-06 1.2618121958305385e-05 1.6759013738817877e-06 6.004575197955604e-06 6.466890020418903e-07 1.2618121958305385e-05 6.466890020418903e-07 1.4118980208751777e-06" free_energy=-22.33872745 pbc="T T T" -Sc -0.54624203 4.22964261 6.75256840 -0.00034523 -0.00010953 0.00009710 -Li 0.21220448 1.99922263 3.63453341 0.00068429 0.00014229 0.00030963 -S 2.41048579 4.04517224 0.59638388 -0.00009732 -0.00027447 -0.00049484 -S -0.29085249 4.12273465 4.44086910 -0.00024173 0.00024170 0.00008811 -4 -Lattice="3.99790178 -1.7e-07 -1.7e-07 0.0 3.99790178 -1.7e-07 0.0 0.0 4.57689521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78561073 stress="-0.10591333282922911 0.008115853633856746 0.007852344527233287 0.008115853633856746 -0.044129886232328185 0.005726953283975918 0.007852344527233287 0.005726953283975918 -0.03852246917645199" free_energy=-18.80606101 pbc="T T T" -Sc 3.29626534 3.72743603 4.30198315 -0.32112078 0.13988441 -2.18723559 -Li 1.31711074 3.21292179 1.88282589 -0.24704802 3.84114083 -1.81059430 -S 1.36856570 1.62222831 2.79659704 -0.35205709 -1.62698052 6.08392930 -S 3.19832142 0.79958050 1.83075828 0.92022590 -2.35404472 -2.08609941 -4 -Lattice="3.99790178 -1.7e-07 -1.7e-07 0.0 3.99790178 -1.7e-07 0.0 0.0 4.57689521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.1631295 stress="0.010165813243403434 2.4113483805992133e-05 -1.1574254523037915e-07 2.4113483805992133e-05 0.0075279156326583194 -2.5205928906786357e-05 -1.1574254523037915e-07 -2.5205928906786357e-05 -0.07568929012298817" free_energy=-24.16312962 pbc="T T T" -Sc 3.29459174 3.81195891 3.84720833 -0.00112245 -0.00096559 0.00035004 -Li 1.29650348 2.84503119 1.55819799 -0.00164772 -0.00623524 0.00636215 -S 1.29511972 2.26948733 3.84795868 0.00186109 0.00299691 -0.00718938 -S 3.29404830 0.43568928 1.55879936 0.00090908 0.00420392 0.00047719 -4 -Lattice="3.71253208 -3.84e-06 -2.99e-06 -2.17e-06 3.7126385 1.066e-05 -3.8e-06 9.9e-07 5.0300438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.65791813 stress="-1.2638119753544714e-06 -6.586664580544602e-07 -3.210070558533019e-07 -6.586664580544602e-07 1.1343480964617508e-05 6.655383596020577e-07 -3.210070558533019e-07 6.655383596020577e-07 1.6177180258103042e-06" free_energy=-24.67979493 pbc="T T T" -Sc 3.05936201 4.02900561 4.22819179 0.00000411 0.00045377 -0.00000399 -Li 1.20312131 2.17465389 1.71314936 0.00000026 -0.00080559 0.00000763 -S 1.20310103 2.17293629 4.22817860 -0.00000010 0.00067851 -0.00001267 -S 3.05937882 0.31754378 1.71315280 -0.00000427 -0.00032669 0.00000903 -4 -Lattice="2.86859826 -1.6561862 -1.4e-07 0.0 3.31237207 -1.4e-07 0.0 0.0 5.18069084" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.02034285 stress="-1.842953357861156 -0.07201864297107587 -0.12277474640204163 -0.07201864297107587 -1.7504893562980646 0.15149490079864236 -0.12277474640204163 0.15149490079864236 -0.5384630988493825" free_energy=8.00524641 pbc="T T T" -Li 0.86732691 2.17222306 1.28777334 1.44820162 -1.40563257 -7.36528214 -S 1.01918680 0.20266504 2.67462217 4.77155458 -8.60185905 11.63510877 -S 2.73168749 -0.22531908 2.86770911 5.39313565 -4.18937986 18.29782030 -Sc 2.29487861 1.32494896 2.07227647 -11.61289185 14.19687148 -22.56764693 -4 -Lattice="3.22250143 -1e-07 1.29253647 0.0 3.0936988 -1.4e-07 0.0 0.0 4.64164162" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.03853594 stress="-1.09646728002611 0.06020962043612415 -0.2704669424920372 0.06020962043612415 -2.0151830246704345 0.006985007872859856 -0.2704669424920372 0.006985007872859856 -0.48061287428193133" free_energy=3.01490757 pbc="T T T" -Li 2.93354553 2.99451259 4.88394722 -1.76023075 -0.80826506 4.46174512 -S 1.64170335 2.96180478 2.63545484 -4.58404468 6.39249743 8.96033064 -S 1.87287955 1.45880499 2.35474454 9.62793255 -5.80110210 -19.79284566 -Sc 0.00000000 1.23747952 2.32082085 -3.28365712 0.21686974 6.37076990 -4 -Lattice="6.93531872 -3e-07 0.05123863 0.0 3.21042512 -1.4e-07 0.0 0.0 4.14556615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.12887103 stress="-0.05124129744759786 0.03242906689903935 0.015111340688463502 0.03242906689903935 -0.03544146998078578 -0.018800255751428827 0.015111340688463502 -0.018800255751428827 -0.011186879934030306" free_energy=-16.17018812 pbc="T T T" -Sc 0.39094891 1.67309258 1.16192146 -1.15758901 2.51161099 1.34220883 -S 4.16119123 1.92625489 2.93263940 1.70491137 0.03281717 -0.54809689 -S 2.08059562 0.64208493 0.42992818 0.74335443 -2.31398161 -0.73309251 -Na 4.86497052 0.32104249 0.82911337 -1.29067678 -0.23044655 -0.06101943 -4 -Lattice="6.93531872 -3e-07 0.05123863 0.0 3.21042512 -1.4e-07 0.0 0.0 4.14556615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.35123467 stress="-0.04351558553837063 3.94657737350002e-05 0.01080535833893002 3.94657737350002e-05 -0.0774286392645382 9.101434767359702e-05 0.01080535833893002 9.101434767359702e-05 -0.023866973998725824" free_energy=-15.42462746 pbc="T T T" -Sc 0.80600908 1.94701586 0.74202002 -0.00402053 -0.00283279 0.00174311 -S 3.30583237 1.94204024 2.75457693 0.00214752 0.00161206 -0.00040802 -S 2.44832744 0.34245202 0.61488684 -0.00079503 -0.00582488 -0.00463591 -Na 4.93753740 0.33096678 1.24211857 0.00266804 0.00704561 0.00330082 -4 -Lattice="5.20473348 1.01808158 -5.22684302 0.21086505 2.7037292 -0.12651263 0.13158815 -0.06270873 4.97070621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.97579016 stress="-2.3020233550520676e-05 -1.078278123380291e-05 1.1096672969252705e-05 -1.078278123380291e-05 -0.00021496370345738103 7.905944847500798e-06 1.1096672969252705e-05 7.905944847500798e-06 4.448072645350138e-05" free_energy=-20.02997098 pbc="T T T" -Sc 1.02389469 1.65798754 0.67937014 0.00125409 -0.00536713 0.00105048 -S 3.62976103 2.22689197 0.50932148 -0.00188051 0.00335788 -0.00043634 -S 0.98885428 0.66366663 3.15154087 -0.00043230 0.00041087 -0.00084602 -Na 3.58464336 0.83926020 -1.89729309 0.00105871 0.00159838 0.00023187 -16 -Lattice="6.33691335 -2.8e-07 -2.8e-07 0.0 6.33691335 -2.8e-07 0.0 0.0 8.66208431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.50702714 stress="-0.03406058082582152 -0.007404175261324598 -0.013337370438803498 -0.007404175261324598 -0.005456677133158178 0.0036466761804841838 -0.013337370438803498 0.0036466761804841838 -0.042520937370802016" free_energy=-73.61713063 pbc="T T T" -Sc 2.20424303 1.78614334 2.14243047 -0.04727259 0.18610001 -0.16110171 -Sc 0.00000000 3.69653277 1.44368058 -1.46287475 1.56778769 -0.78559543 -Sc 3.16845667 -0.00000014 4.33104201 2.83618642 -3.41610602 1.20150347 -Sc 2.11230443 2.64038049 7.94024377 -0.03719190 0.98857689 -0.54415060 -S 3.16845667 4.75268487 6.49656288 0.15999883 -1.42068567 0.70078222 -S 5.28076110 5.80883703 5.77472241 -0.84952530 0.03718856 0.58147322 -S 5.80883726 5.80883700 -0.00000051 0.52952659 -0.93375783 1.01067681 -S 1.05615225 5.28076106 5.05288221 0.07839903 -0.03091776 0.09358194 -S 0.00000000 2.64038058 3.60920171 -0.10710809 -0.13145590 -0.87385121 -S 0.52807609 2.11230441 6.49656312 -0.95888391 0.06601333 0.21433589 -S 1.05615225 0.52807604 3.60920175 -2.74695624 -0.72026087 -0.34298215 -S 4.75268501 4.75268480 2.88736099 -2.21590404 1.07021040 0.21921211 -Li 4.75268501 3.16845646 7.94024363 0.98512822 0.65064765 -0.56711427 -Li 3.69653277 2.11230427 5.77472265 0.81633650 1.01370775 -0.48432797 -Li 2.64038058 4.22460880 1.44368044 1.59749611 1.65255305 0.20896565 -Li 4.75268501 1.05615204 2.16552082 1.42264511 -0.57960127 -0.47140797 -16 -Lattice="6.33691335 -2.8e-07 -2.8e-07 0.0 6.33691335 -2.8e-07 0.0 0.0 8.66208431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.50702714 stress="-0.03406058082582152 -0.007404175261324598 -0.013337370438803498 -0.007404175261324598 -0.005456677133158178 0.0036466761804841838 -0.013337370438803498 0.0036466761804841838 -0.042520937370802016" free_energy=-73.61713063 pbc="T T T" -Sc 2.20424303 1.78614334 2.14243047 -0.04727259 0.18610001 -0.16110171 -Sc 0.00000000 3.69653277 1.44368058 -1.46287475 1.56778769 -0.78559543 -Sc 3.16845667 -0.00000014 4.33104201 2.83618642 -3.41610602 1.20150347 -Sc 2.11230443 2.64038049 7.94024377 -0.03719190 0.98857689 -0.54415060 -S 3.16845667 4.75268487 6.49656288 0.15999883 -1.42068567 0.70078222 -S 5.28076110 5.80883703 5.77472241 -0.84952530 0.03718856 0.58147322 -S 5.80883726 5.80883700 -0.00000051 0.52952659 -0.93375783 1.01067681 -S 1.05615225 5.28076106 5.05288221 0.07839903 -0.03091776 0.09358194 -S 0.00000000 2.64038058 3.60920171 -0.10710809 -0.13145590 -0.87385121 -S 0.52807609 2.11230441 6.49656312 -0.95888391 0.06601333 0.21433589 -S 1.05615225 0.52807604 3.60920175 -2.74695624 -0.72026087 -0.34298215 -S 4.75268501 4.75268480 2.88736099 -2.21590404 1.07021040 0.21921211 -Li 4.75268501 3.16845646 7.94024363 0.98512822 0.65064765 -0.56711427 -Li 3.69653277 2.11230427 5.77472265 0.81633650 1.01370775 -0.48432797 -Li 2.64038058 4.22460880 1.44368044 1.59749611 1.65255305 0.20896565 -Li 4.75268501 1.05615204 2.16552082 1.42264511 -0.57960127 -0.47140797 -4 -Lattice="5.52650217 -2.4e-07 -2.4e-07 0.0 5.52650217 -2.4e-07 0.0 0.0 3.12376483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.72980914 stress="-0.07541113485957067 -0.01723866363510477 0.02527793186108137 -0.01723866363510477 0.026585822147829962 0.03673452717130049 0.02527793186108137 0.03673452717130049 -0.0019283988044072702" free_energy=-15.75913904 pbc="T T T" -Sc 3.46564271 0.50035913 1.69757200 -2.54234160 -2.46708951 2.40432932 -S 1.65795032 3.31590112 2.49901187 0.50687366 0.97253679 -0.22416058 -S 4.42120174 2.21060068 0.93712916 1.47874269 1.83302119 -1.99445262 -Na 0.55264994 0.00000020 0.62475344 0.55672526 -0.33846847 -0.18571612 -4 -Lattice="5.52650217 -2.4e-07 -2.4e-07 0.0 5.52650217 -2.4e-07 0.0 0.0 3.12376483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83181147 stress="-0.060552162764401264 0.010492409664301601 2.772410321267871e-05 0.010492409664301601 0.0012969702484876007 -1.4648116627916783e-05 2.772410321267871e-05 -1.4648116627916783e-05 -0.0884127012034852" free_energy=-17.88250967 pbc="T T T" -Sc 3.35762457 0.28421007 2.22072946 0.00231600 0.00331820 0.00027502 -S 1.92759449 3.91824453 2.22067510 0.00303498 -0.00047926 -0.00121495 -S 4.22357943 1.80502003 0.65895237 -0.00273920 -0.00570071 -0.00052024 -Na 0.58864620 0.01938645 0.65810950 -0.00261177 0.00286178 0.00146017 -4 -Lattice="6.12510777 -1.40630457 0.00021501 -0.91561136 4.92358831 -0.00093466 1.401e-05 0.00105375 4.64035762" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.20704023 stress="2.3957096553334004e-06 -2.25844014512785e-06 -2.822410426724409e-07 -2.25844014512785e-06 -1.4050011532910769e-06 7.434136689657031e-07 -2.822410426724409e-07 7.434136689657031e-07 2.2423245685648195e-07" free_energy=-20.20705302 pbc="T T T" -Sc 3.95927723 -0.31153786 3.29866251 -0.00000447 0.00094762 0.00000022 -S 0.82684448 4.19981153 3.29783381 -0.00010952 -0.00018313 0.00000907 -S 4.81998755 -0.14899912 0.97844425 0.00008281 -0.00029894 0.00000207 -Na -0.32904990 3.98616517 0.97771046 0.00003118 -0.00046555 -0.00001136 -4 -Lattice="3.07484376 -0.74769783 -1.71485637 0.0 5.53365331 -0.15106317 0.0 0.0 4.84298992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.97610545 stress="-0.1418072904574991 0.015079818639430745 0.06613643108029554 0.015079818639430745 -0.00024015572628183492 -0.02198789610499352 0.06613643108029554 -0.02198789610499352 -0.09645721537419154" free_energy=-12.9879992 pbc="T T T" -Na 1.67593547 1.82003295 0.15074098 1.19681109 3.39769877 0.20636142 -S 1.53742188 -0.37384892 1.07976778 -0.49303422 -4.11672084 1.59200162 -S 2.76735938 0.43380262 -1.08928437 -1.18453194 -0.65508630 -1.70651637 -Sc 1.22993750 3.02111285 2.45207951 0.48075507 1.37410837 -0.09184667 -4 -Lattice="3.07484376 -0.74769783 -1.71485637 0.0 5.53365331 -0.15106317 0.0 0.0 4.84298992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.17278794 stress="-0.05749176686525771 0.03186185438438774 -0.0003365361302867914 0.03186185438438774 -0.0024959463445442384 0.030923751256126182 -0.0003365361302867914 0.030923751256126182 -0.12237197801706932" free_energy=-14.25033319 pbc="T T T" -Na 1.68869088 2.23107237 -0.21706444 0.00373029 0.00339206 -0.01724517 -S 1.18889720 5.11271931 1.43013784 -0.05611920 -0.00170076 0.05277570 -S 2.88573500 0.10650569 -0.99303102 -0.00423510 0.00821892 -0.00535365 -Sc 1.44733117 2.98445538 2.22219835 0.05662402 -0.00991022 -0.03017688 -4 -Lattice="3.138815 -1.4e-07 -1.4e-07 0.0 3.138815 -1.4e-07 0.0 0.0 4.68444212" Properties=species:S:1:pos:R:3:forces:R:3 energy=15.63278499 stress="-2.023909301123663 -0.6739463056331723 -0.13013127711593683 -0.6739463056331723 -2.41200800931073 0.1024043995274856 -0.13013127711593683 0.1024043995274856 -0.4479454231529379" free_energy=15.61405945 pbc="T T T" -Li 0.60795096 0.01245146 1.55365432 -1.48922746 2.88128735 -8.46577144 -S 2.38554284 1.47243756 2.41835928 -7.63376696 2.02551142 -24.66857193 -S 0.58757810 1.99531698 2.89109108 8.77419419 -4.65786735 17.51290673 -Sc 1.88328900 0.00000007 2.81066538 0.34880022 -0.24893143 15.62143663 -4 -Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.79638581 stress="-0.7517261089907923 0.35199753728050404 0.12059287734053048 0.35199753728050404 -1.008120809579348 -0.24719606965194832 0.12059287734053048 -0.24719606965194832 -0.2448933918559399" free_energy=-7.80642923 pbc="T T T" -Li 0.22406092 2.05899772 1.42088022 0.12292597 -1.23378726 -4.60815746 -S 1.15940994 3.32283382 2.36078857 -11.59523644 14.60608684 5.93915068 -S 2.81162944 0.34439326 1.46264507 6.90738143 -12.63305026 -11.59377991 -Sc 2.26959879 1.89133241 2.26959898 4.56492904 -0.73924933 10.26278668 -4 -Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49433544 stress="-0.20152918816701784 -1.100665168313009e-06 -1.599492819162725e-06 -1.100665168313009e-06 0.10051145350603784 -3.3198337380208016e-06 -1.599492819162725e-06 -3.3198337380208016e-06 -0.20153142926825066" free_energy=-20.52468487 pbc="T T T" -Li 0.67137021 1.91696299 0.93539823 -0.00037763 0.00832206 -0.00347062 -S 0.67039806 3.79322692 2.82023212 -0.00209592 0.00026016 0.00772449 -S 2.56004302 0.00937094 0.93162964 0.00518048 -0.00709173 0.00357682 -Sc 2.56288784 1.89799636 2.82665285 -0.00270693 -0.00149049 -0.00783069 -4 -Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49433544 stress="-0.20152918816701784 -1.100665168313009e-06 -1.599492819162725e-06 -1.100665168313009e-06 0.10051145350603784 -3.3198337380208016e-06 -1.599492819162725e-06 -3.3198337380208016e-06 -0.20153142926825066" free_energy=-20.52468487 pbc="T T T" -Li 0.67137021 1.91696299 0.93539823 -0.00037763 0.00832206 -0.00347062 -S 0.67039806 3.79322692 2.82023212 -0.00209592 0.00026016 0.00772449 -S 2.56004302 0.00937094 0.93162964 0.00518048 -0.00709173 0.00357682 -Sc 2.56288784 1.89799636 2.82665285 -0.00270693 -0.00149049 -0.00783069 -4 -Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23110238 stress="-0.40989706920207236 -0.05424539137052424 0.04742017061269054 -0.05424539137052424 -0.203482132642289 -0.04101078551950869 0.04742017061269054 -0.04101078551950869 -0.10580755927230667" free_energy=-14.25578584 pbc="T T T" -Sc 3.09263570 3.27308904 1.62869505 1.99916434 -1.55026806 -5.42526423 -Li 1.34470337 1.78573630 3.39944760 2.95552121 4.84906928 0.12444600 -S 0.00595772 0.67895968 3.45467033 -3.64097878 -1.15832512 2.17753330 -S 1.86289283 0.00000007 3.32308423 -1.31370677 -2.14047609 3.12328493 -4 -Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.64734648 stress="-0.29096105835524627 0.002045050119607887 0.000757411426584212 0.002045050119607887 -0.20606202704115756 -0.003499404608213841 0.000757411426584212 -0.003499404608213841 0.03664948037419272" free_energy=-15.70436358 pbc="T T T" -Sc 2.87381290 3.61064971 1.29037944 -0.00099656 0.00220090 0.00073008 -Li 1.78576866 1.67378327 3.50752076 0.00128540 0.00156632 -0.00235548 -S -0.08363972 0.66196437 3.46844247 -0.00232896 -0.00128826 0.00152764 -S 1.73024778 -0.20861225 3.53955455 0.00204013 -0.00247897 0.00009776 -4 -Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.64734648 stress="-0.29096105835524627 0.002045050119607887 0.000757411426584212 0.002045050119607887 -0.20606202704115756 -0.003499404608213841 0.000757411426584212 -0.003499404608213841 0.03664948037419272" free_energy=-15.70436358 pbc="T T T" -Sc 2.87381290 3.61064971 1.29037944 -0.00099656 0.00220090 0.00073008 -Li 1.78576866 1.67378327 3.50752076 0.00128540 0.00156632 -0.00235548 -S -0.08363972 0.66196437 3.46844247 -0.00232896 -0.00128826 0.00152764 -S 1.73024778 -0.20861225 3.53955455 0.00204013 -0.00247897 0.00009776 -4 -Lattice="4.15765189 0.89162264 1.17012429 0.0 4.25218299 1.17012429 0.0 0.0 4.41024387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.63363625 stress="-0.08330669228799173 -0.012904777763937274 0.04829683805482228 -0.012904777763937274 -0.07684202582392345 0.021111874078595966 0.04829683805482228 0.021111874078595966 -0.031261504374586864" free_energy=-21.63365402 pbc="T T T" -Sc 2.01883115 2.08117615 2.02450769 4.08394184 0.04136161 0.07348964 -Li 0.68164462 4.25945935 1.97660253 -0.91469486 0.09608250 -0.71308585 -S 0.12703414 1.12939879 2.58249192 -2.08163542 0.84070744 0.03191826 -S 2.91035632 4.45110054 1.87219886 -1.08761156 -0.97815156 0.60767794 -4 -Lattice="4.15765189 0.89162264 1.17012429 0.0 4.25218299 1.17012429 0.0 0.0 4.41024387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.12311711 stress="-0.054960539185768154 0.04897529665039037 0.012724897158853863 0.04897529665039037 -0.030280283815261128 0.015738262038432062 0.012724897158853863 0.015738262038432062 0.014861676029269895" free_energy=-23.12311924 pbc="T T T" -Sc 2.53497042 2.09125337 2.13159081 -0.00388927 -0.00648813 0.00447355 -Li 0.40121104 3.80927836 2.07865823 0.00192931 -0.00062125 -0.00180178 -S 0.22025755 1.54944521 2.60295410 -0.00203912 0.00594546 -0.00436225 -S 2.58142723 4.47115788 1.64259787 0.00399908 0.00116392 0.00169048 -4 -Lattice="4.34866527 0.44546354 0.61684214 -0.47553895 4.34600945 0.62119657 -0.38023982 -0.47412068 4.05217284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.07740084 stress="-2.4130860167398595e-06 -4.011299326531779e-06 -4.2620956462280195e-06 -4.011299326531779e-06 1.9190768109353256e-07 3.5362268594151743e-06 -4.2620956462280195e-06 3.5362268594151743e-06 1.0595648307190678e-06" free_energy=-24.07740088 pbc="T T T" -Sc 2.33689995 1.79454105 1.49730772 0.00023920 0.00086708 -0.00035473 -Li -0.09159921 3.75803206 1.50027593 0.00033262 -0.00052602 0.00067724 -S 0.02536749 1.43918669 2.25787411 -0.00029490 0.00016792 0.00021388 -S 1.81882596 3.65624808 4.79228996 -0.00027692 -0.00050899 -0.00053639 -4 -Lattice="3.92294988 1.19018565 1.83791055 0.0 4.09952164 1.83791055 0.0 0.0 4.49265989" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.34783813 stress="-0.04711182338455953 -0.04843144787698552 -0.07090749521315197 -0.04843144787698552 -0.25585586454589215 -0.10611245052690262 -0.07090749521315197 -0.10611245052690262 -0.30333543724245066" free_energy=-17.3655835 pbc="T T T" -Sc 3.79346048 2.01727229 4.30290311 3.24854482 2.61033864 12.46206346 -Li 1.59490521 3.00240070 2.60056472 -1.49688666 -0.26714567 -0.55151418 -S 3.32280096 1.01764109 2.70107216 -3.91520076 -5.66900144 -7.71976521 -S 3.53065489 3.53088007 2.75686582 2.16354260 3.32580848 -4.19078407 -4 -Lattice="3.92294988 1.19018565 1.83791055 0.0 4.09952164 1.83791055 0.0 0.0 4.49265989" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.44507387 stress="0.005716529957494185 0.01693133597621399 0.00472590250144786 0.01693133597621399 0.013801428439867548 0.007534605163550768 0.00472590250144786 0.007534605163550768 0.03209341059060347" free_energy=-23.44533146 pbc="T T T" -Sc 3.73917015 1.87898420 4.77750867 -0.00115740 0.00346568 -0.00056546 -Li 1.84110519 3.29324193 2.54272055 -0.00220249 -0.00081470 -0.00517319 -S 2.36542466 0.89881437 2.69176855 0.00213627 -0.00026389 0.00377031 -S 4.29612151 3.49715364 2.34940802 0.00122362 -0.00238709 0.00196833 -4 -Lattice="3.80030269 1.14916808 1.76077463 -0.00346403 3.97035851 1.76136261 0.00071259 4.639e-05 4.34353468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.51791724 stress="1.1911801578074807e-05 3.3440757594657323e-06 2.1625892894816605e-06 3.3440757594657323e-06 -9.92193981214284e-07 4.5215052485179795e-06 2.1625892894816605e-06 4.5215052485179795e-06 -1.2345642635905828e-06" free_energy=-23.5190099 pbc="T T T" -Sc 3.43978731 1.96114199 4.59836172 0.00055125 -0.00018709 -0.00027858 -Li 1.53781103 3.37165930 2.42677042 0.00067066 -0.00037181 -0.00007084 -S 2.45931594 0.64086570 2.56942438 -0.00041282 0.00029518 0.00027501 -S 0.61827660 2.13300307 4.86676735 -0.00080909 0.00026372 0.00007440 -4 -Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.0131667 stress="-0.6318878424680107 0.0307079385825975 0.0998640704793887 0.0307079385825975 -0.6103450276672518 0.0055849899903869585 0.0998640704793887 0.0055849899903869585 -0.05924556435145306" free_energy=-15.02372798 pbc="T T T" -Sc 3.79825218 0.16360163 2.64532138 -5.18152990 1.59209347 5.90330034 -Li 1.15153722 1.80977273 1.83003366 6.01955672 -1.43638545 -2.79623039 -S 3.61157040 2.14923983 2.21942817 -6.01130293 -0.80866106 -0.88151427 -S 1.61909156 3.72289798 2.26410933 5.17327612 0.65295304 -2.22555568 -4 -Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.37072953 stress="-0.10657697748999635 0.005430217022924618 0.007019344898681972 0.005430217022924618 -0.10733076132651057 0.006696972125733818 0.007019344898681972 0.006696972125733818 0.05204483156692434" free_energy=-21.42814141 pbc="T T T" -Sc 3.56248351 -0.10057526 3.66168661 0.00335696 -0.00916641 -0.00020153 -Li 1.54058148 2.01042718 1.06363641 -0.00306461 0.00722881 0.00121406 -S 3.58201809 1.87806784 2.11771613 -0.00184657 -0.00185021 0.00623270 -S 1.49536827 4.05759242 2.11585343 0.00155423 0.00378781 -0.00724523 -4 -Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.37072953 stress="-0.10657697748999635 0.005430217022924618 0.007019344898681972 0.005430217022924618 -0.10733076132651057 0.006696972125733818 0.007019344898681972 0.006696972125733818 0.05204483156692434" free_energy=-21.42814141 pbc="T T T" -Sc 3.56248351 -0.10057526 3.66168661 0.00335696 -0.00916641 -0.00020153 -Li 1.54058148 2.01042718 1.06363641 -0.00306461 0.00722881 0.00121406 -S 3.58201809 1.87806784 2.11771613 -0.00184657 -0.00185021 0.00623270 -S 1.49536827 4.05759242 2.11585343 0.00155423 0.00378781 -0.00724523 -4 -Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.39945788 stress="-0.12485601224171851 -0.007920765573063593 -0.03953709170239317 -0.007920765573063593 -0.05327414951753614 0.0064799081919046314 -0.03953709170239317 0.0064799081919046314 -0.11701153616658742" free_energy=-19.40981724 pbc="T T T" -Sc 0.68096426 1.42965861 0.15618802 0.38818497 -1.54247186 -1.87623430 -Li 1.63431931 2.57825890 1.88412888 0.30448872 3.56891247 0.74713326 -S 1.23793509 0.67878833 2.32854924 -0.17053699 -0.15261481 2.21838552 -S 0.00000000 4.28761313 2.17038252 -0.52213671 -1.87382580 -1.08928448 -4 -Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.48337445 stress="-0.04075857863747453 0.04749488759984782 0.020902945770908603 0.04749488759984782 0.005979383449757552 0.019828624758072615 0.020902945770908603 0.019828624758072615 -0.1471861355474349" free_energy=-22.51745367 pbc="T T T" -Sc 0.82497922 0.97390762 0.23455581 0.00270718 -0.00120703 -0.00591512 -Li 1.91904354 3.35689179 2.26783567 -0.00014413 0.00687679 0.00410114 -S 1.09522807 0.93345880 2.53162072 0.00362638 -0.00331791 -0.00566601 -S -0.28603220 3.71006081 1.50523643 -0.00618944 -0.00235185 0.00747998 -4 -Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.48337445 stress="-0.04075857863747453 0.04749488759984782 0.020902945770908603 0.04749488759984782 0.005979383449757552 0.019828624758072615 0.020902945770908603 0.019828624758072615 -0.1471861355474349" free_energy=-22.51745367 pbc="T T T" -Sc 0.82497922 0.97390762 0.23455581 0.00270718 -0.00120703 -0.00591512 -Li 1.91904354 3.35689179 2.26783567 -0.00014413 0.00687679 0.00410114 -S 1.09522807 0.93345880 2.53162072 0.00362638 -0.00331791 -0.00566601 -S -0.28603220 3.71006081 1.50523643 -0.00618944 -0.00235185 0.00747998 -16 -Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9237944 stress="-0.04988714040783487 -0.0078786974333061 -0.0011287975660866667 -0.0078786974333061 -0.046805612100715537 0.0029868656350824216 -0.0011287975660866667 0.0029868656350824216 -0.010158565921323423" free_energy=-72.05548856 pbc="T T T" -Sc 6.54717195 3.47432421 0.88791828 1.48353663 -0.11081194 1.71920817 -Sc 4.68871871 4.72800605 5.94021928 -0.70744639 1.34947187 -1.66518629 -Sc 5.27480852 1.80234534 2.98983703 2.11701924 1.22960031 1.19873908 -Sc 2.34435932 6.46677472 6.52141848 2.03510007 0.32475239 2.97519167 -S 3.51653902 4.13211474 3.58089983 1.68574534 0.41311563 2.81708675 -S 1.75826951 4.70355348 1.81264319 -1.23749241 0.49677465 -3.16441922 -S 0.58608981 2.93544174 2.96024600 -1.94658241 0.43106542 0.32772400 -S 0.00000000 0.00000000 2.93065497 -0.50803677 0.39818006 -0.20831594 -S 1.75826951 0.60078176 4.70877529 -1.59219131 0.79335135 -0.16107150 -S 4.68871871 0.03912411 6.48689561 0.66556112 0.12531181 -0.61795099 -S 4.10262883 0.03423359 2.37904680 -1.88145459 -1.73486209 -0.66821869 -S 2.93044920 1.78278329 2.97010968 0.56797695 -1.69239555 -1.13492146 -Li 0.00000000 5.86110238 0.04931838 -1.18716057 1.06303277 0.53205437 -Li 3.51653902 2.37378402 5.32449729 -0.10923072 -1.28271593 -0.07356921 -Li 1.75826951 4.11744320 5.91062825 -0.39526033 -0.94830711 -0.54038393 -Li 6.44698822 2.98434687 5.35408832 1.00991615 -0.85556367 -1.33596680 -16 -Lattice="7.32097394 0.13316223 -0.06976934 0.05243365 7.62316109 0.5807915 -0.13523044 0.48659317 7.21055191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.4117089 stress="0.00030477697880535695 4.613398987378358e-06 -0.000394601763496161 4.613398987378358e-06 0.0007708937478960872 9.971893730431847e-05 -0.000394601763496161 9.971893730431847e-05 0.0004928853783958549" free_energy=-88.44061997 pbc="T T T" -Sc 7.73966531 4.06980062 1.58043759 0.20838168 -0.06500992 0.01808118 -Sc 5.23965330 5.61359430 6.21623585 -0.06341238 -0.00481902 -0.12567596 -Sc 5.66351365 1.34247079 3.33812718 0.01164436 0.05219003 -0.02431406 -Sc 2.80605561 7.85011351 7.86972898 0.02894228 0.09079312 0.14551747 -S 3.69575586 4.44532792 5.08667287 -0.08854238 0.07017929 -0.17108474 -S 2.27491070 5.07376234 0.69792364 0.23760859 0.03150634 -0.02987494 -S -0.64630601 3.57762249 3.71981598 0.05149253 0.09169389 0.05842631 -S -0.09721406 -0.14789854 2.31587869 0.09972365 -0.14719554 0.08332487 -S 1.19407332 1.37240165 5.97002069 -0.03767104 0.04099019 0.07453985 -S 4.87094103 0.46553419 5.78780408 0.01776691 0.09576446 0.01751755 -S 3.56817692 0.34672674 2.34946283 -0.00848707 -0.26779875 0.28584514 -S 3.42892150 2.40091872 2.71347520 -0.04037273 -0.11497131 -0.25218533 -Li -0.29667460 7.57762485 0.65579956 -0.05306827 -0.04136586 0.07010166 -Li 3.16065042 2.22194163 5.06618561 -0.14672535 0.02595501 -0.19455210 -Li 1.60541758 5.21614400 5.57137712 -0.12092577 0.13967989 -0.05394973 -Li 6.94009024 3.11560796 5.84609171 -0.09635501 0.00240819 0.09828283 -16 -Lattice="7.32097394 0.13316223 -0.06976934 0.05243365 7.62316109 0.5807915 -0.13523044 0.48659317 7.21055191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.4117089 stress="0.00030477697880535695 4.613398987378358e-06 -0.000394601763496161 4.613398987378358e-06 0.0007708937478960872 9.971893730431847e-05 -0.000394601763496161 9.971893730431847e-05 0.0004928853783958549" free_energy=-88.44061997 pbc="T T T" -Sc 7.73966531 4.06980062 1.58043759 0.20838168 -0.06500992 0.01808118 -Sc 5.23965330 5.61359430 6.21623585 -0.06341238 -0.00481902 -0.12567596 -Sc 5.66351365 1.34247079 3.33812718 0.01164436 0.05219003 -0.02431406 -Sc 2.80605561 7.85011351 7.86972898 0.02894228 0.09079312 0.14551747 -S 3.69575586 4.44532792 5.08667287 -0.08854238 0.07017929 -0.17108474 -S 2.27491070 5.07376234 0.69792364 0.23760859 0.03150634 -0.02987494 -S -0.64630601 3.57762249 3.71981598 0.05149253 0.09169389 0.05842631 -S -0.09721406 -0.14789854 2.31587869 0.09972365 -0.14719554 0.08332487 -S 1.19407332 1.37240165 5.97002069 -0.03767104 0.04099019 0.07453985 -S 4.87094103 0.46553419 5.78780408 0.01776691 0.09576446 0.01751755 -S 3.56817692 0.34672674 2.34946283 -0.00848707 -0.26779875 0.28584514 -S 3.42892150 2.40091872 2.71347520 -0.04037273 -0.11497131 -0.25218533 -Li -0.29667460 7.57762485 0.65579956 -0.05306827 -0.04136586 0.07010166 -Li 3.16065042 2.22194163 5.06618561 -0.14672535 0.02595501 -0.19455210 -Li 1.60541758 5.21614400 5.57137712 -0.12092577 0.13967989 -0.05394973 -Li 6.94009024 3.11560796 5.84609171 -0.09635501 0.00240819 0.09828283 -16 -Lattice="8.54562925 -5.19152501 -3.73953786 0.0 8.41041752 -2.18192177 0.0 0.0 5.13371813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.75560915 stress="-0.045500834067594455 0.00631349930380909 0.006550749339207933 0.00631349930380909 -0.046805572023985435 0.006732995214106673 0.006550749339207933 0.006732995214106673 -0.022990894069848108" free_energy=-61.89852592 pbc="T T T" -Sc 1.71857236 -0.17912329 2.25946195 0.80818246 0.67798685 1.79226021 -Sc 1.42427157 1.23735019 -0.31311706 2.46330260 3.74581747 -1.19561474 -Sc 2.84854305 5.97904110 -1.53536821 -0.43143147 0.37899308 -0.05235377 -Sc 4.27281462 -2.59576251 -1.86976893 -1.43738287 5.76114582 -1.84731619 -S 0.00000000 2.10260438 2.87699833 1.91614051 -1.84494334 0.48651003 -S 6.40922194 -1.79103938 -2.49451413 1.21261527 1.07443077 -1.42918654 -S 7.12135768 -0.82193016 0.25268281 -0.43867209 0.53428552 0.21598199 -S 7.12135768 0.57980603 -2.25001999 0.01607203 -0.27465869 0.77404164 -S 5.69708620 2.14592835 0.75826853 0.16541520 0.05568022 -0.79490297 -S 5.69708620 2.84679645 -1.56260751 0.87511020 -0.44263847 1.72681893 -S 3.56067888 4.14467770 -2.76677229 -3.95181464 -2.39974537 2.45747639 -S 5.69708620 4.24853273 -3.63750051 4.45008069 -3.01910073 -0.95279577 -Li 0.71213574 7.27692235 -2.31172311 1.34868651 -5.67222244 -1.14262902 -Li 3.56067888 3.44380960 -0.01808642 0.61145369 -0.59092758 -0.30926133 -Li 7.83349351 2.95065148 -2.86114562 -1.46574956 0.14233658 -0.92312905 -Li 0.00000000 0.00000000 0.00000000 -6.14200854 1.87356030 1.19410019 -16 -Lattice="8.54562925 -5.19152501 -3.73953786 0.0 8.41041752 -2.18192177 0.0 0.0 5.13371813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.75560915 stress="-0.045500834067594455 0.00631349930380909 0.006550749339207933 0.00631349930380909 -0.046805572023985435 0.006732995214106673 0.006550749339207933 0.006732995214106673 -0.022990894069848108" free_energy=-61.89852592 pbc="T T T" -Sc 1.71857236 -0.17912329 2.25946195 0.80818246 0.67798685 1.79226021 -Sc 1.42427157 1.23735019 -0.31311706 2.46330260 3.74581747 -1.19561474 -Sc 2.84854305 5.97904110 -1.53536821 -0.43143147 0.37899308 -0.05235377 -Sc 4.27281462 -2.59576251 -1.86976893 -1.43738287 5.76114582 -1.84731619 -S 0.00000000 2.10260438 2.87699833 1.91614051 -1.84494334 0.48651003 -S 6.40922194 -1.79103938 -2.49451413 1.21261527 1.07443077 -1.42918654 -S 7.12135768 -0.82193016 0.25268281 -0.43867209 0.53428552 0.21598199 -S 7.12135768 0.57980603 -2.25001999 0.01607203 -0.27465869 0.77404164 -S 5.69708620 2.14592835 0.75826853 0.16541520 0.05568022 -0.79490297 -S 5.69708620 2.84679645 -1.56260751 0.87511020 -0.44263847 1.72681893 -S 3.56067888 4.14467770 -2.76677229 -3.95181464 -2.39974537 2.45747639 -S 5.69708620 4.24853273 -3.63750051 4.45008069 -3.01910073 -0.95279577 -Li 0.71213574 7.27692235 -2.31172311 1.34868651 -5.67222244 -1.14262902 -Li 3.56067888 3.44380960 -0.01808642 0.61145369 -0.59092758 -0.30926133 -Li 7.83349351 2.95065148 -2.86114562 -1.46574956 0.14233658 -0.92312905 -Li 0.00000000 0.00000000 0.00000000 -6.14200854 1.87356030 1.19410019 -4 -Lattice="3.61039271 0.0 0.0 -1.80519635 3.1266918 0.0 0.0 0.0 6.13539242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.95683555 stress="-0.01941353006665968 1.1340822081729881e-08 1.3340601605662876e-07 1.1340822081729881e-08 -0.01941353091550492 -6.65844193549226e-08 1.3340601605662876e-07 -6.65844193549226e-08 -0.009176676247253353" free_energy=-24.9568356 pbc="T T T" -Sc -0.00000001 2.08446127 3.06769621 0.00000068 -0.00000075 -0.00000016 -S 0.00000000 0.00000000 4.56060045 0.00000301 -0.00000183 -0.10385944 -S 1.80519627 1.04223053 1.57479197 -0.00000120 0.00000126 0.10385280 -Li -0.00000001 2.08446127 0.00000000 -0.00000248 0.00000133 0.00000680 -4 -Lattice="3.61039271 0.0 0.0 -1.80519635 3.1266918 0.0 0.0 0.0 6.13539242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.95683555 stress="-0.01941353006665968 1.1340822081729881e-08 1.3340601605662876e-07 1.1340822081729881e-08 -0.01941353091550492 -6.65844193549226e-08 1.3340601605662876e-07 -6.65844193549226e-08 -0.009176676247253353" free_energy=-24.9568356 pbc="T T T" -Sc -0.00000001 2.08446127 3.06769621 0.00000068 -0.00000075 -0.00000016 -S 0.00000000 0.00000000 4.56060045 0.00000301 -0.00000183 -0.10385944 -S 1.80519627 1.04223053 1.57479197 -0.00000120 0.00000126 0.10385280 -Li -0.00000001 2.08446127 0.00000000 -0.00000248 0.00000133 0.00000680 -16 -Lattice="8.38844957 3.09263333 2.04157685 0.0 9.27059 -1.63734393 0.0 0.0 4.30146631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.66772306 stress="-0.11212941042061673 0.02723980025261395 -0.022927553169299123 0.02723980025261395 -0.044767248597215335 -0.013936545284783126 -0.022927553169299123 -0.013936545284783126 -0.07440665115964223" free_energy=-69.81003282 pbc="T T T" -Sc 0.98092491 7.22856721 0.26100288 0.39239962 -1.49113752 0.16237824 -Sc 6.99037461 2.57719443 4.92741377 -0.51304708 1.14163522 -1.03651473 -Sc 3.49518735 7.46899060 2.98519413 2.14137023 3.53842760 -0.12614603 -Sc 4.89326222 2.57658523 2.84675214 -1.52158513 -0.40682128 0.95237804 -S 6.99037461 7.21248943 4.82565287 -1.06362649 0.16075439 -0.14327311 -S 5.59229974 6.69705056 3.05156794 1.70197036 -2.18939870 -1.21154965 -S 0.00000000 3.09019664 0.88804078 0.37123060 -0.16987175 -0.95171222 -S 2.09711239 2.31825670 2.74669222 5.65363309 -5.33823951 -0.66347043 -S 4.19422479 3.09141503 0.74789776 0.96289506 1.28986451 -0.98283550 -S 0.69903744 3.34791607 3.20890534 -3.37794803 3.58563250 2.11935618 -S 2.09711239 6.18100247 2.06446559 -3.78228179 -3.24218069 -1.25730668 -S 4.89326222 7.98442946 0.45781271 -1.14303008 2.69841648 3.07764689 -Li 0.69903744 8.75576030 2.61224359 0.71106833 1.13988622 0.16265652 -Li 6.99037461 10.30268607 1.05377183 -0.00603789 -2.02638497 -0.27546367 -Li 5.59229974 5.15195220 0.81526994 -0.26457003 0.71021700 0.02378124 -Li 2.79614983 1.03087777 0.68052561 -0.26244076 0.59920049 0.15007489 -16 -Lattice="8.85109222 3.48478671 2.37514015 0.00872922 10.55378102 -1.91958213 0.19766571 -0.11554777 4.43593863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.13231829 stress="-0.0004177119247101674 0.005694472158409366 -0.002214525061680391 0.005694472158409366 0.0004133324637263363 -0.0004573899222384659 -0.002214525061680391 -0.0004573899222384659 0.0009123024833992136" free_energy=-79.42408047 pbc="T T T" -Sc 1.13823881 7.89371238 0.41081574 -0.05636885 -0.13278664 0.07805254 -Sc 7.48604258 2.75856545 5.01406519 0.03726590 0.03287446 -0.11735887 -Sc 4.07736982 8.57214482 2.89499798 0.42917087 0.08734667 -0.07402264 -Sc 4.65977205 2.91893647 3.09454733 -0.19636708 0.00049820 0.03229279 -S 6.74118105 7.91894992 5.23669301 0.82238603 -0.39777977 0.10067668 -S 6.25813606 7.44491482 3.02021687 0.08957927 0.11317856 0.23536181 -S 0.42120671 3.64403535 0.46039357 0.58252348 0.21516075 -0.37015831 -S 2.55351319 1.70535099 2.91072164 -0.13470018 -0.37414605 0.10283993 -S 5.02742716 3.92214412 0.89415234 0.02712136 -0.20053583 -0.01168262 -S 1.97468419 3.76244041 3.41476381 -0.06618182 -0.19312761 0.17412562 -S 2.13873514 7.09874075 2.55233896 -0.09532449 0.03120796 0.18284415 -S 4.59150535 9.62178336 0.73228506 -1.22374812 1.01990856 -0.29589778 -Li 0.89639051 9.95279255 2.77026981 -0.02521576 -0.00152985 -0.11320564 -Li 7.25291096 11.20626547 0.82061895 -0.13673468 -0.38834543 -0.02277636 -Li 5.65979314 6.04704488 0.65757012 -0.06033887 0.12103373 -0.05438930 -Li 2.86168553 1.22998287 0.67761359 0.00693295 0.06704228 0.15329801 -16 -Lattice="8.85109222 3.48478671 2.37514015 0.00872922 10.55378102 -1.91958213 0.19766571 -0.11554777 4.43593863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.13231829 stress="-0.0004177119247101674 0.005694472158409366 -0.002214525061680391 0.005694472158409366 0.0004133324637263363 -0.0004573899222384659 -0.002214525061680391 -0.0004573899222384659 0.0009123024833992136" free_energy=-79.42408047 pbc="T T T" -Sc 1.13823881 7.89371238 0.41081574 -0.05636885 -0.13278664 0.07805254 -Sc 7.48604258 2.75856545 5.01406519 0.03726590 0.03287446 -0.11735887 -Sc 4.07736982 8.57214482 2.89499798 0.42917087 0.08734667 -0.07402264 -Sc 4.65977205 2.91893647 3.09454733 -0.19636708 0.00049820 0.03229279 -S 6.74118105 7.91894992 5.23669301 0.82238603 -0.39777977 0.10067668 -S 6.25813606 7.44491482 3.02021687 0.08957927 0.11317856 0.23536181 -S 0.42120671 3.64403535 0.46039357 0.58252348 0.21516075 -0.37015831 -S 2.55351319 1.70535099 2.91072164 -0.13470018 -0.37414605 0.10283993 -S 5.02742716 3.92214412 0.89415234 0.02712136 -0.20053583 -0.01168262 -S 1.97468419 3.76244041 3.41476381 -0.06618182 -0.19312761 0.17412562 -S 2.13873514 7.09874075 2.55233896 -0.09532449 0.03120796 0.18284415 -S 4.59150535 9.62178336 0.73228506 -1.22374812 1.01990856 -0.29589778 -Li 0.89639051 9.95279255 2.77026981 -0.02521576 -0.00152985 -0.11320564 -Li 7.25291096 11.20626547 0.82061895 -0.13673468 -0.38834543 -0.02277636 -Li 5.65979314 6.04704488 0.65757012 -0.06033887 0.12103373 -0.05438930 -Li 2.86168553 1.22998287 0.67761359 0.00693295 0.06704228 0.15329801 -16 -Lattice="7.25614315 -3.2e-07 -3.2e-07 0.0 7.25614315 -3.2e-07 0.0 0.0 7.25614315" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.35915727 stress="-0.011351987230295752 0.02513806603287567 -0.005457545807673791 0.02513806603287567 -0.016019596551836043 0.008420809587936286 -0.005457545807673791 0.008420809587936286 -0.022058297893744923" free_energy=-75.48263624 pbc="T T T" -Sc 2.17881785 6.69756864 2.74669186 -1.60637506 -0.79091752 -0.71866127 -Sc 3.02339300 4.23275001 4.23274983 2.41684170 -2.81740337 -2.77684187 -Sc 0.00000000 1.20935722 3.62807152 -0.14406238 0.22010653 0.01096554 -Sc 3.02339300 1.81403565 1.20935700 -1.96516935 2.69954715 0.28035737 -S 0.60467857 1.20935719 1.20935714 1.26448875 0.17247941 0.88396356 -S 6.65146458 2.41871407 6.04678553 0.57787495 -2.33331301 -1.80444131 -S 5.44210736 4.83742855 4.83742834 -1.48906977 1.30513260 -1.81183287 -S 6.04678593 4.23274988 -0.00000045 0.03834981 -0.24369001 1.59468110 -S 4.23275015 5.44210718 6.65146415 -0.09279934 -0.58263710 0.34437747 -S 4.23275015 -0.00000019 1.20935703 0.43178645 -1.35268959 1.35767028 -S 6.65146458 6.04678564 3.02339244 1.46440953 1.18845530 -0.11378305 -S 1.81403579 5.44210728 5.44210704 -2.56304021 3.45499615 1.29938469 -Li 4.23275015 3.02339282 6.04678561 1.25951654 -0.36776673 0.55559589 -Li 0.60467857 4.23275012 1.81403557 -0.45041937 -0.08362396 -0.25380609 -Li 6.04678593 -0.00000027 6.04678567 0.32497047 -0.38710694 1.02661536 -Li 4.23275015 -0.00000019 4.23274996 0.53269728 -0.08156891 0.12575521 -16 -Lattice="7.86328924 0.42492897 0.13683058 0.34503928 7.84621497 -0.27250835 0.1332709 -0.29303604 7.98518872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.36773042 stress="0.0007673382472564913 0.0001877250835490409 -2.0942260400258614e-05 0.0001877250835490409 0.000471186441119738 -2.2897700243361337e-05 -2.0942260400258614e-05 -2.2897700243361337e-05 0.0009060517618058605" free_energy=-83.51977377 pbc="T T T" -Sc 1.94981171 6.67245638 2.46915798 0.00620631 0.02044520 0.00222130 -Sc 3.93639134 4.61722237 3.93472948 0.02266867 0.05996151 -0.02558477 -Sc 0.23023765 1.06814062 4.19111936 0.01087946 0.00290612 0.07330845 -Sc 3.15301036 1.80433507 2.20434077 -0.02397994 -0.00083593 -0.00473340 -S 0.83547334 2.11637385 2.03554834 0.04758403 0.02685820 0.02595102 -S 7.40013384 1.94692329 6.54039752 -0.04090078 -0.05933664 -0.04860484 -S 5.98909341 5.56667757 4.84000115 -0.03742957 -0.03517186 -0.00904573 -S 7.12274083 5.98769194 -0.06478878 -0.06719998 0.00132298 0.01589292 -S 5.40239027 5.76460232 6.90359089 -0.00996805 -0.02140757 -0.03104342 -S 3.87963558 -0.49948494 2.17654294 -0.00930922 -0.00918270 -0.00996739 -S 7.47996240 7.49798970 2.89735149 0.00697151 0.03105256 0.00407651 -S 2.36814879 6.15883815 4.83940877 0.03077574 0.01531840 -0.01970810 -Li 6.26402455 3.65237788 7.33952173 -0.03093092 -0.00819702 -0.03217410 -Li 0.39808204 4.13328529 1.17990528 -0.03433614 -0.01820875 0.03562347 -Li 6.92671238 -0.06767595 7.35989326 0.05346923 0.00451720 0.03713838 -Li 4.11070235 -0.34772441 4.59935631 0.07549964 -0.01004169 -0.01335030 -16 -Lattice="7.86328924 0.42492897 0.13683058 0.34503928 7.84621497 -0.27250835 0.1332709 -0.29303604 7.98518872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.36773042 stress="0.0007673382472564913 0.0001877250835490409 -2.0942260400258614e-05 0.0001877250835490409 0.000471186441119738 -2.2897700243361337e-05 -2.0942260400258614e-05 -2.2897700243361337e-05 0.0009060517618058605" free_energy=-83.51977377 pbc="T T T" -Sc 1.94981171 6.67245638 2.46915798 0.00620631 0.02044520 0.00222130 -Sc 3.93639134 4.61722237 3.93472948 0.02266867 0.05996151 -0.02558477 -Sc 0.23023765 1.06814062 4.19111936 0.01087946 0.00290612 0.07330845 -Sc 3.15301036 1.80433507 2.20434077 -0.02397994 -0.00083593 -0.00473340 -S 0.83547334 2.11637385 2.03554834 0.04758403 0.02685820 0.02595102 -S 7.40013384 1.94692329 6.54039752 -0.04090078 -0.05933664 -0.04860484 -S 5.98909341 5.56667757 4.84000115 -0.03742957 -0.03517186 -0.00904573 -S 7.12274083 5.98769194 -0.06478878 -0.06719998 0.00132298 0.01589292 -S 5.40239027 5.76460232 6.90359089 -0.00996805 -0.02140757 -0.03104342 -S 3.87963558 -0.49948494 2.17654294 -0.00930922 -0.00918270 -0.00996739 -S 7.47996240 7.49798970 2.89735149 0.00697151 0.03105256 0.00407651 -S 2.36814879 6.15883815 4.83940877 0.03077574 0.01531840 -0.01970810 -Li 6.26402455 3.65237788 7.33952173 -0.03093092 -0.00819702 -0.03217410 -Li 0.39808204 4.13328529 1.17990528 -0.03433614 -0.01820875 0.03562347 -Li 6.92671238 -0.06767595 7.35989326 0.05346923 0.00451720 0.03713838 -Li 4.11070235 -0.34772441 4.59935631 0.07549964 -0.01004169 -0.01335030 -16 -Lattice="5.91315737 -4.44146735 -2.99365985 0.0 7.39540819 -2.99365985 0.0 0.0 7.97834955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.93266742 stress="-0.03712210972115067 -0.029233264717477524 -0.015984794620965175 -0.029233264717477524 -0.059689186890174856 -0.030847782808940117 -0.015984794620965175 -0.030847782808940117 -0.014584287179482479" free_energy=-62.10826198 pbc="T T T" -Sc 0.58111406 5.21431373 1.60106005 10.56906005 15.55135593 12.15779484 -Sc 2.46381559 3.69594473 -0.16829083 2.01660744 -2.26984360 -0.38584790 -Sc 3.44934178 -1.35828788 4.40337971 0.78091246 0.15584239 0.53207739 -Sc 0.00000000 4.31398809 -1.74630157 -1.43109524 1.28682325 -3.30032116 -S 4.43486803 -2.09853246 1.90984901 -1.34811857 -0.40106669 4.14026751 -S 5.42039428 -0.37364099 0.41301908 1.79759086 0.44522134 -0.03945451 -S 0.00000000 6.77912420 4.56929891 1.07117704 -0.40315825 0.90747304 -S 4.43486803 1.59917164 -0.91670579 -2.29364569 1.32008556 -0.65169523 -S 5.42039428 -2.83877703 0.08118081 0.51099463 -1.29064451 -0.96915605 -S 3.94210493 3.20186189 -3.82562734 0.19840183 -0.86771012 0.42503965 -S 3.94210493 -1.72841019 -1.16499161 -1.13889391 0.40175980 -1.61162066 -S 2.95657869 1.47697042 0.99551493 -0.72928332 0.80405532 -0.27581915 -Li 0.00000000 4.31398809 0.91314825 -10.68571315 -15.61363284 -10.91854483 -Li 0.00000000 1.84885205 -0.74841496 0.46445388 -1.56966547 0.48153486 -Li 1.47828934 -1.11036684 1.91103486 0.51549294 1.70624216 -0.62000961 -Li 1.47828934 0.73848521 4.48693224 -0.29794126 0.74433574 0.12828181 -16 -Lattice="5.91315737 -4.44146735 -2.99365985 0.0 7.39540819 -2.99365985 0.0 0.0 7.97834955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.93266742 stress="-0.03712210972115067 -0.029233264717477524 -0.015984794620965175 -0.029233264717477524 -0.059689186890174856 -0.030847782808940117 -0.015984794620965175 -0.030847782808940117 -0.014584287179482479" free_energy=-62.10826198 pbc="T T T" -Sc 0.58111406 5.21431373 1.60106005 10.56906005 15.55135593 12.15779484 -Sc 2.46381559 3.69594473 -0.16829083 2.01660744 -2.26984360 -0.38584790 -Sc 3.44934178 -1.35828788 4.40337971 0.78091246 0.15584239 0.53207739 -Sc 0.00000000 4.31398809 -1.74630157 -1.43109524 1.28682325 -3.30032116 -S 4.43486803 -2.09853246 1.90984901 -1.34811857 -0.40106669 4.14026751 -S 5.42039428 -0.37364099 0.41301908 1.79759086 0.44522134 -0.03945451 -S 0.00000000 6.77912420 4.56929891 1.07117704 -0.40315825 0.90747304 -S 4.43486803 1.59917164 -0.91670579 -2.29364569 1.32008556 -0.65169523 -S 5.42039428 -2.83877703 0.08118081 0.51099463 -1.29064451 -0.96915605 -S 3.94210493 3.20186189 -3.82562734 0.19840183 -0.86771012 0.42503965 -S 3.94210493 -1.72841019 -1.16499161 -1.13889391 0.40175980 -1.61162066 -S 2.95657869 1.47697042 0.99551493 -0.72928332 0.80405532 -0.27581915 -Li 0.00000000 4.31398809 0.91314825 -10.68571315 -15.61363284 -10.91854483 -Li 0.00000000 1.84885205 -0.74841496 0.46445388 -1.56966547 0.48153486 -Li 1.47828934 -1.11036684 1.91103486 0.51549294 1.70624216 -0.62000961 -Li 1.47828934 0.73848521 4.48693224 -0.29794126 0.74433574 0.12828181 -16 -Lattice="5.92321364 -3.41976945 -3e-07 0.0 6.8395382 -3e-07 0.0 0.0 9.44172884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.06069451 stress="-0.009634164048837929 -0.01230779541031735 0.005517928676044254 -0.01230779541031735 0.0032454436623870126 0.008416723509088918 0.005517928676044254 0.008416723509088918 -0.006464506718883711" free_energy=-74.17188896 pbc="T T T" -Sc 0.34465770 2.06583988 2.22496207 -1.53095662 -0.43012855 0.88881046 -Sc 1.97440453 -0.00000008 0.78681056 1.38788403 -2.01614198 -0.79220747 -Sc 1.97440453 2.27984596 4.72086417 0.76763790 0.46811604 2.93372838 -Sc 5.42961252 3.13478803 8.65491758 -2.13410825 -2.35362612 -0.49013979 -S 4.44241023 1.99486507 6.29448550 -0.64756128 0.84547738 0.72660374 -S 0.00000000 2.84980761 6.29448580 0.37287524 -0.63755618 0.97310475 -S 4.44241023 -1.99486559 7.08129638 0.95044826 -0.39382754 0.37454787 -S 1.48080341 4.84467278 8.65491781 -0.58406986 1.06001044 1.59734848 -S 1.97440453 4.55969201 6.29448557 -0.27207491 -0.41212196 -0.95080093 -S 0.00000000 3.98973059 3.93405354 1.97768238 -0.92289301 -1.31662066 -S 4.44241023 -0.28498104 1.57362118 -2.83471365 0.89849871 -1.88048898 -S 2.96160682 -0.00000018 4.72086419 -1.28003290 1.31676092 -0.69527980 -Li 2.96160682 1.70988437 2.36043191 2.52789500 -0.73620225 0.29552630 -Li 0.49360112 1.99486527 8.65491801 0.03224539 2.18601119 -0.21820029 -Li 1.48080341 0.28498069 7.08129650 0.96601686 -0.43233870 -1.32661538 -Li 1.97440453 3.98973051 2.36043189 0.30083241 1.55996162 -0.11931667 -16 -Lattice="5.92321364 -3.41976945 -3e-07 0.0 6.8395382 -3e-07 0.0 0.0 9.44172884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.06069451 stress="-0.009634164048837929 -0.01230779541031735 0.005517928676044254 -0.01230779541031735 0.0032454436623870126 0.008416723509088918 0.005517928676044254 0.008416723509088918 -0.006464506718883711" free_energy=-74.17188896 pbc="T T T" -Sc 0.34465770 2.06583988 2.22496207 -1.53095662 -0.43012855 0.88881046 -Sc 1.97440453 -0.00000008 0.78681056 1.38788403 -2.01614198 -0.79220747 -Sc 1.97440453 2.27984596 4.72086417 0.76763790 0.46811604 2.93372838 -Sc 5.42961252 3.13478803 8.65491758 -2.13410825 -2.35362612 -0.49013979 -S 4.44241023 1.99486507 6.29448550 -0.64756128 0.84547738 0.72660374 -S 0.00000000 2.84980761 6.29448580 0.37287524 -0.63755618 0.97310475 -S 4.44241023 -1.99486559 7.08129638 0.95044826 -0.39382754 0.37454787 -S 1.48080341 4.84467278 8.65491781 -0.58406986 1.06001044 1.59734848 -S 1.97440453 4.55969201 6.29448557 -0.27207491 -0.41212196 -0.95080093 -S 0.00000000 3.98973059 3.93405354 1.97768238 -0.92289301 -1.31662066 -S 4.44241023 -0.28498104 1.57362118 -2.83471365 0.89849871 -1.88048898 -S 2.96160682 -0.00000018 4.72086419 -1.28003290 1.31676092 -0.69527980 -Li 2.96160682 1.70988437 2.36043191 2.52789500 -0.73620225 0.29552630 -Li 0.49360112 1.99486527 8.65491801 0.03224539 2.18601119 -0.21820029 -Li 1.48080341 0.28498069 7.08129650 0.96601686 -0.43233870 -1.32661538 -Li 1.97440453 3.98973051 2.36043189 0.30083241 1.55996162 -0.11931667 -4 -Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.35561712 stress="-0.4239175822643486 -0.06677435564911721 -0.14822202550391878 -0.06677435564911721 -0.6987880655822887 -0.058604930986395284 -0.14822202550391878 -0.058604930986395284 -0.23514540064370912" free_energy=-13.37096294 pbc="T T T" -Li 3.70260865 0.97814368 3.54031319 1.12434654 0.63542765 3.49454225 -S 2.83129698 1.59744919 1.85172928 -2.78356139 -2.16426805 -1.19554014 -S 1.98594669 3.75688558 1.45349557 -5.37254805 1.45207307 -6.93338536 -Sc 0.00000000 3.01178750 2.13432288 7.03176290 0.07676732 4.63438325 -4 -Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.27984132 stress="-0.10540985019221673 0.010799577334588955 0.01172529697170326 0.010799577334588955 -0.3025978036291166 0.04406221783135884 0.01172529697170326 0.04406221783135884 -0.2958100457634639" free_energy=-21.28369479 pbc="T T T" -Li 4.00554633 1.54542403 4.20086093 0.00398127 0.00243529 0.00250058 -S 2.67585595 1.47144565 2.19452414 -0.00172917 -0.00148498 0.00296184 -S 1.58500161 3.25729766 0.35528471 -0.00363820 -0.00021980 -0.00213403 -Sc 0.25344846 3.07009857 2.22919114 0.00138611 -0.00073051 -0.00332839 -4 -Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.27984132 stress="-0.10540985019221673 0.010799577334588955 0.01172529697170326 0.010799577334588955 -0.3025978036291166 0.04406221783135884 0.01172529697170326 0.04406221783135884 -0.2958100457634639" free_energy=-21.28369479 pbc="T T T" -Li 4.00554633 1.54542403 4.20086093 0.00398127 0.00243529 0.00250058 -S 2.67585595 1.47144565 2.19452414 -0.00172917 -0.00148498 0.00296184 -S 1.58500161 3.25729766 0.35528471 -0.00363820 -0.00021980 -0.00213403 -Sc 0.25344846 3.07009857 2.22919114 0.00138611 -0.00073051 -0.00332839 -4 -Lattice="2.57963675 -1.48935418 -1.3e-07 0.0 2.97870805 -1.3e-07 0.0 0.0 6.12121677" Properties=species:S:1:pos:R:3:forces:R:3 energy=71.31418737 stress="-0.34925498640755104 -0.2075025542901743 -0.4782889718534083 -0.2075025542901743 -3.3074780954823932 -0.20378473010483217 -0.4782889718534083 -0.20378473010483217 -1.264607671648781" free_energy=71.30232688 pbc="T T T" -Li 1.64802085 -0.30897711 0.79851103 -1.22800103 2.46218779 -4.41565457 -S 2.31663953 -1.21830028 2.37856380 -11.57653427 175.18206920 -44.88412691 -S 0.30613821 0.78449903 3.70876610 15.59741268 20.53695122 40.31988401 -Sc 2.32167308 1.04254795 2.44848710 -2.79287738 -198.18120821 8.97989747 -4 -Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.52496302 stress="-1.0737937819245953 -0.0007519462301218969 -0.16043928449139933 -0.0007519462301218969 -0.9862571936862955 0.037879233052156645 -0.16043928449139933 0.037879233052156645 -0.22604756433729634" free_energy=-9.5548229 pbc="T T T" -Li 2.06526812 1.80926516 0.37965024 -1.76056638 -0.48544128 -2.76484078 -S 3.27977082 1.89353104 1.98924470 1.05279480 -1.18612304 5.33765263 -S 1.33636908 3.20946115 1.75909139 0.54184575 -3.27391098 7.79940133 -Sc 3.12455084 0.00000011 1.42488612 0.16592583 4.94547529 -10.37221318 -4 -Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52530889 stress="-0.3132812311225557 -2.6065191226637578e-05 0.008209513332826183 -2.6065191226637578e-05 -0.4623359156808388 0.00012147210081172096 0.008209513332826183 0.00012147210081172096 -0.17634740840802066" free_energy=-20.52811551 pbc="T T T" -Li 1.62154291 1.72862835 0.08304984 -0.00580562 -0.00487113 0.00051139 -S 3.41506964 1.72748909 1.93672018 0.00056773 0.00572392 0.00090030 -S 1.58125794 3.66187132 2.74951760 0.00135926 -0.00573584 -0.00175418 -Sc 3.18808834 -0.20573134 0.78358479 0.00387862 0.00488305 0.00034248 -4 -Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52530889 stress="-0.3132812311225557 -2.6065191226637578e-05 0.008209513332826183 -2.6065191226637578e-05 -0.4623359156808388 0.00012147210081172096 0.008209513332826183 0.00012147210081172096 -0.17634740840802066" free_energy=-20.52811551 pbc="T T T" -Li 1.62154291 1.72862835 0.08304984 -0.00580562 -0.00487113 0.00051139 -S 3.41506964 1.72748909 1.93672018 0.00056773 0.00572392 0.00090030 -S 1.58125794 3.66187132 2.74951760 0.00135926 -0.00573584 -0.00175418 -Sc 3.18808834 -0.20573134 0.78358479 0.00387862 0.00488305 0.00034248 -4 -Lattice="3.28114916 -1.4e-07 -1.4e-07 0.0 3.28114916 -1.4e-07 0.0 0.0 4.81118451" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.5514651 stress="-1.6555872788953383 -0.7839770578307519 -0.12456384540198129 -0.7839770578307519 -1.8489848852936155 0.030464075512242055 -0.12456384540198129 0.030464075512242055 -0.3478557725500422" free_energy=8.53323309 pbc="T T T" -Li 1.92290339 0.59352604 1.41419321 -4.00000576 -2.07680586 -9.65450994 -S 3.24056669 1.12879658 2.42266797 4.54231433 10.80249807 -7.06241893 -S 1.32967093 1.95715380 2.43730918 -6.13734118 -0.57198347 -3.45403922 -Sc 2.62491933 2.95303436 2.88671095 5.59503261 -8.15370873 20.17096809 -4 -Lattice="3.08415457 -1.78063771 -1.6e-07 0.0 3.56127506 -1.6e-07 0.0 0.0 4.16472662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.48704 stress="-1.5789621009429227 -0.16771343099853078 -0.007414907405194862 -0.16771343099853078 -1.375435048814813 -0.07032958243625871 -0.007414907405194862 -0.07032958243625871 -0.20418640166316426" free_energy=-4.51245535 pbc="T T T" -Li 0.52042663 1.05171930 3.52527536 -1.24191405 1.46546525 1.70917880 -S 2.10896445 2.00778778 1.99196308 4.73028320 7.87298095 7.71183402 -S 0.00876208 2.14623553 1.58427257 11.66757134 -0.53069489 -4.17387073 -Sc 1.23366183 0.35612758 1.66589099 -15.15594048 -8.80775131 -5.24714210 -4 -Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.34081894 stress="-0.38653846444268375 -0.0349103565948127 -0.07158817242179547 -0.0349103565948127 -0.5446888425099157 -0.06271732149594478 -0.07158817242179547 -0.06271732149594478 -0.27749282650748314" free_energy=-15.36129608 pbc="T T T" -Li 1.43763727 0.13354965 -0.46848058 4.30741552 0.26176572 0.84364919 -S 2.76716990 -0.96222330 1.43356474 -6.61912362 -1.28210770 -2.01396106 -S 3.96008464 0.62784348 1.74572267 1.42775340 1.61459591 3.15907490 -Sc 0.43437831 1.35982660 1.49129294 0.88395470 -0.59425392 -1.98876302 -4 -Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.73900388 stress="-0.32205480634360784 -0.045937501717663316 -0.03436710620112926 -0.045937501717663316 -0.40368979466636346 0.049702576124371324 -0.03436710620112926 0.049702576124371324 -0.2608825775533374" free_energy=-19.76054405 pbc="T T T" -Li 2.43997057 -0.09184074 -0.80181474 0.00574975 -0.00529913 0.00230324 -S 1.94507354 -0.98191585 0.96269163 -0.00629215 0.00620661 0.00241177 -S 3.86706543 0.96772161 1.97384976 -0.00133250 0.00338842 -0.00404829 -Sc 0.34716053 1.26503142 2.06737308 0.00187491 -0.00429589 -0.00066672 -4 -Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.73900388 stress="-0.32205480634360784 -0.045937501717663316 -0.03436710620112926 -0.045937501717663316 -0.40368979466636346 0.049702576124371324 -0.03436710620112926 0.049702576124371324 -0.2608825775533374" free_energy=-19.76054405 pbc="T T T" -Li 2.43997057 -0.09184074 -0.80181474 0.00574975 -0.00529913 0.00230324 -S 1.94507354 -0.98191585 0.96269163 -0.00629215 0.00620661 0.00241177 -S 3.86706543 0.96772161 1.97384976 -0.00133250 0.00338842 -0.00404829 -Sc 0.34716053 1.26503142 2.06737308 0.00187491 -0.00429589 -0.00066672 -4 -Lattice="3.98644214 -2.30157375 -2e-07 0.0 4.60314704 -2e-07 0.0 0.0 4.00080642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.3839701 stress="-0.08005848544709959 -0.05497096622594781 -0.024241529077241673 -0.05497096622594781 -0.028222892028858648 -0.006194401136027362 -0.024241529077241673 -0.006194401136027362 0.01712771868827909" free_energy=-19.41663914 pbc="T T T" -Sc 3.48760468 -1.53074421 3.71563834 1.60796372 1.18172032 1.01824382 -Li 1.98292564 2.09651598 2.32412430 -1.83047943 -0.56521970 -1.17384885 -S 2.27757395 -0.15130343 1.79656516 0.22883171 -1.14459872 0.06213372 -S 0.00000000 3.68251763 1.60032273 -0.00631600 0.52809810 0.09347132 -4 -Lattice="3.98644214 -2.30157375 -2e-07 0.0 4.60314704 -2e-07 0.0 0.0 4.00080642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45511663 stress="-0.09933709709266032 -0.03633860022931125 -0.015920203202855275 -0.03633860022931125 -0.04196338139451148 0.03207604354777014 -0.015920203202855275 0.03207604354777014 0.017007259603123027" free_energy=-20.49059165 pbc="T T T" -Sc 3.63615092 -1.34009959 3.91790874 -0.00094031 0.00351957 -0.00059529 -Li 1.65103193 1.95025570 1.88143378 0.00045728 -0.00489302 -0.00052239 -S 2.45408934 -0.41551785 2.01446716 -0.00448782 -0.00246622 0.00007610 -S 0.00683212 3.90234769 1.62284090 0.00497085 0.00383967 0.00104159 -4 -Lattice="4.75847708 -3.86832974 -0.02509173 -1.06235434 6.03968802 0.0283921 0.00428638 -0.01328122 3.9416661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.39347666 stress="-3.833559871154001e-06 -1.8992412949332686e-06 1.8128463256127922e-07 -1.8992412949332686e-06 -4.2774934492415737e-07 5.104368578238588e-07 1.8128463256127922e-07 5.104368578238588e-07 2.253265934062493e-06" free_energy=-21.4484644 pbc="T T T" -Sc 4.00366335 -2.79610554 3.78338396 0.00031962 0.00047336 -0.00000732 -Li 1.09251685 2.16185803 1.83929019 0.00070449 -0.00046348 -0.00002098 -S 3.21951448 -1.45642237 1.81786576 -0.00069329 -0.00033491 0.00015211 -S -1.03488387 5.78578086 1.86071102 -0.00033082 0.00032503 -0.00012381 -4 -Lattice="5.67169977 -2.58205036 -2.0164559 0.0 3.8667595 -0.74437727 0.0 0.0 3.24376877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.1768522 stress="-0.28203223321557036 0.060086389059859635 -0.0020468877447247296 0.060086389059859635 -0.14782221910200027 0.036475957807210566 -0.0020468877447247296 0.036475957807210566 -0.08145673459199188" free_energy=-17.19828115 pbc="T T T" -Sc 2.22832996 -0.56876443 1.85400682 9.67861369 2.85511435 -1.59839091 -Li 0.81938553 1.64287636 1.30393027 -1.29308152 -3.87685072 -0.03508464 -S 0.21959114 3.44854727 1.26828707 -6.62575888 2.24998621 2.02929771 -S 3.97018984 1.80743526 -1.83224966 -1.75977329 -1.22824984 -0.39582216 -4 -Lattice="5.67169977 -2.58205036 -2.0164559 0.0 3.8667595 -0.74437727 0.0 0.0 3.24376877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.50258982 stress="-0.060368556028301774 0.04396074879986166 -0.013846662160706522 0.04396074879986166 0.03119554054848433 0.0048580123869948815 -0.013846662160706522 0.0048580123869948815 -0.06304539156835512" free_energy=-23.50308118 pbc="T T T" -Sc 2.66754877 -0.12648593 1.82172167 0.00133176 -0.00420354 -0.00545610 -Li 0.00379664 1.48359799 1.10554055 -0.00145636 -0.00492571 0.00566876 -S 0.90461859 3.31572447 2.71360584 0.00258251 0.00690012 0.00082384 -S 3.66153242 1.65725792 -3.04689349 -0.00245791 0.00222913 -0.00103650 -4 -Lattice="6.5788161 -3.16683885 -2.64921718 -0.32833935 3.58934678 -0.43073943 -0.18013691 0.26713537 3.29370567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.19305179 stress="-2.0304428099666354e-05 -1.4476724787320029e-05 -1.4745359340098044e-05 -1.4476724787320029e-05 -2.45384619208644e-05 2.710918349208757e-06 -1.4745359340098044e-05 2.710918349208757e-06 -3.492704192129478e-05" free_energy=-24.19524265 pbc="T T T" -Sc 2.83014574 -0.25574678 1.75205369 -0.00011656 0.00026428 0.00000110 -Li -0.16502002 1.22380599 1.34989162 0.00010130 -0.00074935 0.00009319 -S 0.75091805 2.99600836 -0.41520374 -0.00008634 0.00066855 0.00037395 -S 3.77186711 1.50739061 -0.01145093 0.00010160 -0.00018348 -0.00046824 -4 -Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.23054917 stress="-1.098283572775749 -0.017596862295944947 0.32830003309957173 -0.017596862295944947 -0.7458019432797356 -0.026794531802969625 0.32830003309957173 -0.026794531802969625 -0.1308982504096717" free_energy=-8.23900447 pbc="T T T" -Sc 2.69659612 0.91212581 1.97116954 0.96519680 -15.11328802 -5.48442516 -Li 0.84788371 3.08204969 2.65062235 0.15609272 0.26432412 0.16632594 -S 2.57374998 2.78605642 2.02728345 -1.69456576 14.77851618 -2.11949875 -S 1.04023354 0.91758745 2.75898294 0.57327625 0.07044772 7.43759797 -4 -Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.06999403 stress="-1.1089817848813788 -0.04924554910219796 0.335632928735094 -0.04924554910219796 -0.5435862000502361 -0.028598512963646412 0.335632928735094 -0.028598512963646412 -0.09418050034624499" free_energy=-9.11184191 pbc="T T T" -Sc 2.65693642 0.95451673 2.01040672 -0.00163968 -0.00185977 0.00003022 -Li 0.92233815 2.89434591 2.69343725 -0.00263492 0.00029337 -0.00130515 -S 2.65610094 3.03590311 2.18039604 0.00016898 -0.00238815 0.00265581 -S 0.92308781 0.81305367 2.52381827 0.00410562 0.00395456 -0.00138088 -4 -Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.06999403 stress="-1.1089817848813788 -0.04924554910219796 0.335632928735094 -0.04924554910219796 -0.5435862000502361 -0.028598512963646412 0.335632928735094 -0.028598512963646412 -0.09418050034624499" free_energy=-9.11184191 pbc="T T T" -Sc 2.65693642 0.95451673 2.01040672 -0.00163968 -0.00185977 0.00003022 -Li 0.92233815 2.89434591 2.69343725 -0.00263492 0.00029337 -0.00130515 -S 2.65610094 3.03590311 2.18039604 0.00016898 -0.00238815 0.00265581 -S 0.92308781 0.81305367 2.52381827 0.00410562 0.00395456 -0.00138088 -4 -Lattice="3.66388991 -2.5575717 -1.71454123 0.0 3.88697395 -1.43418205 0.0 0.0 6.66483907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.66530642 stress="-0.002534269822245056 0.024297403716053524 0.039177427129512145 0.024297403716053524 -0.02918029052043948 -0.04025196705703921 0.039177427129512145 -0.04025196705703921 -0.06942075989378961" free_energy=-16.66615647 pbc="T T T" -Na 0.77367952 0.34096359 1.31795133 -1.44922456 0.08780443 2.74727089 -S 0.36638899 2.55757168 1.71454123 0.46527385 1.70869281 0.46808526 -S 1.09916697 -0.37857411 -0.65778057 1.22012741 -1.14324948 -2.38622028 -Sc 2.44259329 -1.70504781 1.52290814 -0.23617670 -0.65324775 -0.82913587 -4 -Lattice="3.66388991 -2.5575717 -1.71454123 0.0 3.88697395 -1.43418205 0.0 0.0 6.66483907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.69361744 stress="0.011800233435287438 0.02837397068451843 0.042278044124859075 0.02837397068451843 -0.021541048085427165 -0.007859172937945295 0.042278044124859075 -0.007859172937945295 -0.022252004171798737" free_energy=-16.72638248 pbc="T T T" -Na 1.01035102 0.34460205 1.48298716 0.00082835 0.00248683 -0.00809406 -S 0.24190291 2.60559029 1.72105102 0.00404368 0.00126031 -0.00402281 -S 0.80490983 -0.38680291 -0.85761345 -0.00200189 -0.00251485 0.00558792 -Sc 2.62466498 -1.74847606 1.55119534 -0.00287013 -0.00123229 0.00652895 -4 -Lattice="3.5663249 -6.41335133 -1.78785918 -1.04086869 8.69549726 -2.9592735 2.60915726 -1.80738782 7.56750777" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.66851958 stress="0.00020722806442788908 -2.733180563958957e-05 0.00016413506887192746 -2.733180563958957e-05 0.0004212997064349624 0.00017360673997421995 0.00016413506887192746 0.00017360673997421995 0.0003224549236912695" free_energy=-17.66888879 pbc="T T T" -Na 2.73610218 -1.22909361 2.23666476 0.03191472 0.01363442 -0.04695800 -S -0.32979825 5.94019384 -1.31296394 -0.09639293 0.04329887 0.08571824 -S 1.34030603 4.91706301 2.59643062 0.01254209 0.01791850 -0.12518095 -Sc 4.25877411 -3.86072149 4.31866239 0.05193612 -0.07485180 0.08642071 -4 -Lattice="3.39478086 -0.62437832 1.5236488 0.0 3.49022018 0.07147163 0.0 0.0 7.74250601" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7305122 stress="-0.07176965429852813 0.025486465761565557 -0.06885102497933043 0.025486465761565557 0.017709236098971792 0.004412115779389108 -0.06885102497933043 0.004412115779389108 -0.029190551811102798" free_energy=-16.77336321 pbc="T T T" -Na 1.60326470 2.41162482 5.82793904 0.09397652 1.02909483 1.49380169 -S 3.11048151 0.37046351 2.32275178 1.03962124 0.01217461 -1.56898694 -S 0.33947809 2.38071629 4.07364803 -0.61921467 -0.91877951 -1.52753583 -Sc 2.15408449 2.10127928 8.51675662 -0.51438310 -0.12248992 1.60272108 -4 -Lattice="3.39478086 -0.62437832 1.5236488 0.0 3.49022018 0.07147163 0.0 0.0 7.74250601" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.18061616 stress="-0.1449436442431953 0.014928017685127365 -0.06615725461470921 0.014928017685127365 -0.040500917450411476 0.005522422525165835 -0.06615725461470921 0.005522422525165835 -0.028943786457728344" free_energy=-17.18621934 pbc="T T T" -Na 1.11853392 1.86816593 6.24017103 -0.00017985 0.00132348 -0.00413413 -S 0.36880811 0.78939499 0.59676006 0.00300555 0.00927868 -0.00094571 -S 3.30221048 1.54500479 5.93974257 -0.00113560 -0.00385429 0.00019470 -Sc 2.41775627 3.06151813 7.96442196 -0.00169010 -0.00674788 0.00488515 -4 -Lattice="3.88936525 -0.93908661 1.94899964 -0.01346418 3.91792788 -0.05968009 -2.23703241 -0.42079259 13.86843595" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.46032441 stress="6.1022841508685684e-05 1.9988682636006172e-05 1.079143820696051e-05 1.9988682636006172e-05 -4.352050148202986e-05 2.2275952311786475e-05 1.079143820696051e-05 2.2275952311786475e-05 6.546482993093991e-05" free_energy=-20.4612856 pbc="T T T" -Na 0.15501064 1.74968785 10.07597882 0.03939533 0.00716799 -0.06287362 -S -1.52007862 0.12933976 13.35254201 -0.02036898 0.00137027 0.05764552 -S 1.58450862 1.21502016 12.05592581 -0.00403524 -0.01225218 -0.00780050 -Sc 0.77394119 -0.72608872 13.47698600 -0.01499111 0.00371393 0.01302859 -4 -Lattice="3.57182942 -2.06219696 -1.8e-07 0.0 4.12439349 -1.8e-07 0.0 0.0 4.63256159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.0821094 stress="-0.9312901481891354 -0.16702693828872528 0.06611979840718446 -0.16702693828872528 -0.7464912957741244 -0.32502090424960967 0.06611979840718446 -0.32502090424960967 -0.31011248436012634" free_energy=-3.09045773 pbc="T T T" -Sc 3.10023317 -1.47821216 2.73174070 -10.54798464 27.46947753 24.26409599 -Li 0.68163571 2.67248016 2.42511414 7.38951808 -2.72399628 2.44902157 -S 1.18545732 0.65557058 1.94682073 6.44762063 -3.60424764 -5.71478469 -S 2.85746354 1.23731820 1.85302511 -3.28915408 -21.14123361 -20.99833287 -4 -Lattice="3.72418397 -2.15015891 -1.9e-07 0.0 4.30031738 -1.9e-07 0.0 0.0 4.32399587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83537625 stress="-0.18351907833556128 -0.0021543619942953045 0.005816884005801117 -0.0021543619942953045 -0.07103439968632952 0.014079144737948234 0.005816884005801117 0.014079144737948234 0.0012672592856748795" free_energy=-18.86256008 pbc="T T T" -Sc 2.64764342 -1.44007083 0.59716068 0.57516950 0.28094147 -0.91074408 -Li 1.13230823 1.81286987 2.28472298 -3.15373918 0.76879249 0.81879679 -S 2.66074864 0.69490488 2.41889144 2.27801563 -1.91635281 0.50137451 -S 0.74483679 -0.43003170 1.72959874 0.30055404 0.86661885 -0.40942722 -4 -Lattice="3.72418397 -2.15015891 -1.9e-07 0.0 4.30031738 -1.9e-07 0.0 0.0 4.32399587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.56167153 stress="-0.1454395122827647 -0.019326947009461692 0.00011962860243479095 -0.019326947009461692 -0.023608835804327825 -0.0011608537759534383 0.00011962860243479095 -0.0011608537759534383 0.0030425663729670128" free_energy=-19.64075674 pbc="T T T" -Sc 2.72610002 -1.44131472 0.45045857 0.00271414 0.00633968 0.00060977 -Li 0.87177560 1.76928262 2.72306263 0.00265934 -0.00254217 -0.00776623 -S 2.73095781 0.68768673 2.25670263 -0.00158398 -0.00298149 0.00664997 -S 0.85670365 -0.37798236 1.60015006 -0.00378950 -0.00081602 0.00050649 -4 -Lattice="3.8054184 -2.6712231 -1.56440325 0.78028553 5.68533897 1.3513101 -1.07497149 0.77171509 3.18700068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.63883701 stress="6.7634241189896165e-06 -3.8125634344545296e-06 -4.771907104837465e-05 -3.8125634344545296e-06 -2.7676536671630354e-05 2.0500068203217166e-05 -4.771907104837465e-05 2.0500068203217166e-05 -2.2612032612178786e-05" free_energy=-22.64835324 pbc="T T T" -Sc 2.90541483 -2.18196169 -0.63419609 -0.00012573 -0.00067432 -0.00002450 -Li 0.16317940 3.16602056 2.38444656 0.00012810 0.00077425 -0.00038188 -S 2.16519644 1.96694118 1.70773474 -0.00022426 0.00011933 0.00036849 -S 1.22914492 -0.52242659 0.20935673 0.00022188 -0.00021925 0.00003788 -4 -Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.38324714 stress="-0.2748305900757281 0.09795111731916242 0.02470467431376964 0.09795111731916242 -0.3972476464187837 -0.08844967585361485 0.02470467431376964 -0.08844967585361485 -0.07312770595884606" free_energy=-15.40336585 pbc="T T T" -Sc 3.16222133 2.51905216 1.18448911 1.72131145 -10.80069448 -7.66948558 -Li 0.46135341 1.06703356 1.92375116 1.32890079 0.29999745 0.54095812 -S 2.56743216 0.00361482 1.95434241 -1.62431359 15.22717304 3.41820586 -S 0.82498807 3.29995231 2.47496439 -1.42589865 -4.72647601 3.71032160 -4 -Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.74196117 stress="-0.08926659166240158 1.4417886080790325e-09 4.292597901326211e-05 1.4417886080790325e-09 -0.08910199739946174 3.075038629349097e-05 4.292597901326211e-05 3.075038629349097e-05 -0.055560244191774445" free_energy=-23.74196149 pbc="T T T" -Sc 2.78557286 2.75287888 0.33797575 0.00069434 0.00269829 -0.00194224 -Li 0.72259496 0.69204026 2.39892651 -0.00243838 -0.00292064 0.00330230 -S 2.78465936 0.69064351 1.52196077 0.00407370 -0.00086504 -0.00141892 -S 0.72316775 2.75409022 3.27868400 -0.00232967 0.00108739 0.00005887 -4 -Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.74196117 stress="-0.08926659166240158 1.4417886080790325e-09 4.292597901326211e-05 1.4417886080790325e-09 -0.08910199739946174 3.075038629349097e-05 4.292597901326211e-05 3.075038629349097e-05 -0.055560244191774445" free_energy=-23.74196149 pbc="T T T" -Sc 2.78557286 2.75287888 0.33797575 0.00069434 0.00269829 -0.00194224 -Li 0.72259496 0.69204026 2.39892651 -0.00243838 -0.00292064 0.00330230 -S 2.78465936 0.69064351 1.52196077 0.00407370 -0.00086504 -0.00141892 -S 0.72316775 2.75409022 3.27868400 -0.00232967 0.00108739 0.00005887 -4 -Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.66590254 stress="-0.5655430544652222 0.30758596890767964 0.05262875196487201 0.30758596890767964 -0.7119418486024635 -0.07084429905944113 0.05262875196487201 -0.07084429905944113 -0.1317186710380439" free_energy=-12.69317669 pbc="T T T" -Li 2.07101564 1.15636269 0.28456372 -0.88939296 0.22311657 -2.43214626 -S 2.91699535 2.11726211 1.96629526 6.79113282 -6.00934158 -0.97962296 -S 1.86267547 3.33725066 2.30792120 -9.46638580 9.83578167 6.01884698 -Sc 0.00000000 0.38062360 1.52317046 3.56464594 -4.04955666 -2.60707776 -4 -Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.04518557 stress="-0.20304490389303279 -4.459291133853001e-05 0.07643703137351385 -4.459291133853001e-05 -0.3798124215457283 -0.00021379596079049214 0.07643703137351385 -0.00021379596079049214 -0.22056673770682453" free_energy=-21.04522205 pbc="T T T" -Li 2.06157851 1.74763692 -0.02036781 -0.00029562 -0.00004800 0.00045044 -S 3.06678489 1.74572313 1.85529814 -0.00072762 0.00024711 -0.00153683 -S 1.53327576 3.64973988 3.12380075 0.00088711 -0.00018031 -0.00037397 -Sc 0.18904730 -0.15160088 1.12321952 0.00013614 -0.00001880 0.00146036 -4 -Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.04518557 stress="-0.20304490389303279 -4.459291133853001e-05 0.07643703137351385 -4.459291133853001e-05 -0.3798124215457283 -0.00021379596079049214 0.07643703137351385 -0.00021379596079049214 -0.22056673770682453" free_energy=-21.04522205 pbc="T T T" -Li 2.06157851 1.74763692 -0.02036781 -0.00029562 -0.00004800 0.00045044 -S 3.06678489 1.74572313 1.85529814 -0.00072762 0.00024711 -0.00153683 -S 1.53327576 3.64973988 3.12380075 0.00088711 -0.00018031 -0.00037397 -Sc 0.18904730 -0.15160088 1.12321952 0.00013614 -0.00001880 0.00146036 -16 -Lattice="6.37518119 -3.80095379 -2.67156474 0.0 7.42227626 -2.67156474 0.0 0.0 7.8884373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58885873 stress="0.00615817631583805 0.01908602784050811 0.01436087706017786 0.01908602784050811 -0.1013383686181423 0.013518686154080225 0.01436087706017786 0.013518686154080225 -0.03648200963687411" free_energy=-62.69343701 pbc="T T T" -Sc 0.55575393 1.57448346 1.30318860 3.21946618 1.20369192 1.26599972 -Sc 4.78138589 -2.85071534 0.62580552 -0.52525435 -0.81478113 -2.61528312 -Sc 0.00000000 6.18523019 -2.22630394 -0.88130656 -15.13780874 7.79166402 -Sc 0.00000000 3.71113813 -0.67841262 -1.31185472 -0.24295164 -0.68035257 -S 1.59379530 2.14237669 -1.12367342 -0.18365054 -1.81644177 1.72582104 -S 0.53126508 4.01291499 4.79265458 0.32833770 -1.31690147 -0.41415435 -S 2.65632552 3.36445344 4.33687240 1.22912326 0.95232964 0.30264442 -S 2.12506038 0.58858448 5.01528497 -0.04269328 0.38630593 -1.34026522 -S 0.53126508 5.86848406 3.46739365 0.00211992 0.44211154 -2.03294603 -S 2.65632552 -1.58373076 4.14580624 0.09801557 -0.91804206 -0.12194537 -S 3.71885567 -2.21722303 2.38580589 -1.08428127 0.68806121 2.02521644 -S 2.65632552 0.89036130 2.59791484 -0.91736703 0.37868577 -0.33852942 -Li 5.84391611 0.22693048 -0.49786782 -0.36131451 0.54898354 1.05408372 -Li 0.00000000 6.18523019 0.40317513 1.36418585 0.40064619 1.20765258 -Li 4.78138589 -2.85071534 4.57002417 -2.19355117 0.66879553 -0.66382199 -Li 0.00000000 0.00000000 0.00000000 1.26002493 14.57731555 -7.16578387 -16 -Lattice="6.37518119 -3.80095379 -2.67156474 0.0 7.42227626 -2.67156474 0.0 0.0 7.8884373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58885873 stress="0.00615817631583805 0.01908602784050811 0.01436087706017786 0.01908602784050811 -0.1013383686181423 0.013518686154080225 0.01436087706017786 0.013518686154080225 -0.03648200963687411" free_energy=-62.69343701 pbc="T T T" -Sc 0.55575393 1.57448346 1.30318860 3.21946618 1.20369192 1.26599972 -Sc 4.78138589 -2.85071534 0.62580552 -0.52525435 -0.81478113 -2.61528312 -Sc 0.00000000 6.18523019 -2.22630394 -0.88130656 -15.13780874 7.79166402 -Sc 0.00000000 3.71113813 -0.67841262 -1.31185472 -0.24295164 -0.68035257 -S 1.59379530 2.14237669 -1.12367342 -0.18365054 -1.81644177 1.72582104 -S 0.53126508 4.01291499 4.79265458 0.32833770 -1.31690147 -0.41415435 -S 2.65632552 3.36445344 4.33687240 1.22912326 0.95232964 0.30264442 -S 2.12506038 0.58858448 5.01528497 -0.04269328 0.38630593 -1.34026522 -S 0.53126508 5.86848406 3.46739365 0.00211992 0.44211154 -2.03294603 -S 2.65632552 -1.58373076 4.14580624 0.09801557 -0.91804206 -0.12194537 -S 3.71885567 -2.21722303 2.38580589 -1.08428127 0.68806121 2.02521644 -S 2.65632552 0.89036130 2.59791484 -0.91736703 0.37868577 -0.33852942 -Li 5.84391611 0.22693048 -0.49786782 -0.36131451 0.54898354 1.05408372 -Li 0.00000000 6.18523019 0.40317513 1.36418585 0.40064619 1.20765258 -Li 4.78138589 -2.85071534 4.57002417 -2.19355117 0.66879553 -0.66382199 -Li 0.00000000 0.00000000 0.00000000 1.26002493 14.57731555 -7.16578387 -4 -Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.23616981 stress="-0.8589049477159866 -0.13029072045488183 -0.0926578782717936 -0.13029072045488183 -0.8770298057266472 -0.017943051500555262 -0.0926578782717936 -0.017943051500555262 -0.23032292045663585" free_energy=-11.25674051 pbc="T T T" -Li 0.70506555 0.80867926 0.39799629 -1.05268362 0.91377808 -2.01368306 -S 1.90728123 1.11934900 1.95154981 -0.00208135 2.43477541 3.80774635 -S 0.60138432 3.42453722 2.21316711 4.66312399 0.26029657 8.32953657 -Sc 2.58603213 2.95546541 1.50124502 -3.60835901 -3.60885007 -10.12359987 -4 -Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.94611676 stress="-0.26078750784752436 1.950471601838518e-08 1.2128001212686278e-06 1.950471601838518e-08 -0.2607984848957297 1.394446761359208e-06 1.2128001212686278e-06 1.394446761359208e-06 0.07425501860125508" free_energy=-19.97919614 pbc="T T T" -Li 0.52677016 1.15384821 0.55400864 -0.00145535 -0.00116600 -0.00949869 -S 2.37309345 1.15330447 2.46027375 0.00096181 -0.00035707 0.00067275 -S 0.52618177 3.00001352 2.46098275 0.00050246 0.00176088 0.00288665 -Sc 2.37371790 3.00086465 0.58869309 -0.00000892 -0.00023781 0.00593929 -4 -Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.94611676 stress="-0.26078750784752436 1.950471601838518e-08 1.2128001212686278e-06 1.950471601838518e-08 -0.2607984848957297 1.394446761359208e-06 1.2128001212686278e-06 1.394446761359208e-06 0.07425501860125508" free_energy=-19.97919614 pbc="T T T" -Li 0.52677016 1.15384821 0.55400864 -0.00145535 -0.00116600 -0.00949869 -S 2.37309345 1.15330447 2.46027375 0.00096181 -0.00035707 0.00067275 -S 0.52618177 3.00001352 2.46098275 0.00050246 0.00176088 0.00288665 -Sc 2.37371790 3.00086465 0.58869309 -0.00000892 -0.00023781 0.00593929 -4 -Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.74911841 stress="-0.8676577293056954 -0.026289986080915356 -0.014018422050613412 -0.026289986080915356 -1.01943841105636 -0.1600537177929591 -0.014018422050613412 -0.1600537177929591 -0.12473852533200067" free_energy=-8.77091087 pbc="T T T" -Li 2.68639605 0.03424225 1.24782177 -1.12393199 1.98023212 -2.72864268 -S 1.23835384 1.70623114 1.62963476 10.29804186 -13.58406907 -5.78606180 -S 3.28426960 2.01937160 1.71454998 -11.25790070 -7.39004524 -1.36803941 -Sc 0.76063228 3.42284528 2.16052403 2.08379083 18.99388218 9.88274390 -4 -Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53713108 stress="-0.25870340238333855 -4.925174851234479e-07 -0.004337933758220522 -4.925174851234479e-07 -0.09459779385266635 -1.780945972470403e-06 -0.004337933758220522 -1.780945972470403e-06 -0.2081141044134752" free_energy=-18.57792945 pbc="T T T" -Li 2.46749658 -0.10569023 1.23840871 0.00390019 -0.00298875 -0.00462756 -S 1.61826810 1.79558571 0.47054797 0.00049012 0.00189972 0.00121723 -S 3.31732988 1.79559659 2.00592399 -0.00643883 0.00180557 -0.00112872 -Sc 0.56655726 3.69719817 3.03764990 0.00204852 -0.00071654 0.00453905 -4 -Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53713108 stress="-0.25870340238333855 -4.925174851234479e-07 -0.004337933758220522 -4.925174851234479e-07 -0.09459779385266635 -1.780945972470403e-06 -0.004337933758220522 -1.780945972470403e-06 -0.2081141044134752" free_energy=-18.57792945 pbc="T T T" -Li 2.46749658 -0.10569023 1.23840871 0.00390019 -0.00298875 -0.00462756 -S 1.61826810 1.79558571 0.47054797 0.00049012 0.00189972 0.00121723 -S 3.31732988 1.79559659 2.00592399 -0.00643883 0.00180557 -0.00112872 -Sc 0.56655726 3.69719817 3.03764990 0.00204852 -0.00071654 0.00453905 -4 -Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.55138619 stress="-0.934842219849723 0.02795210362490393 0.025175858414323456 0.02795210362490393 -0.9875208923096028 -0.005941327782730308 0.025175858414323456 -0.005941327782730308 -0.18325240655015806" free_energy=-9.56947485 pbc="T T T" -Li 2.50095926 0.34496800 3.51191648 -1.86419083 -1.46921100 0.30115296 -S 1.20225912 1.74871860 1.90551092 -4.16016686 1.43047854 5.38018731 -S 3.38296661 3.47945074 1.75430354 3.37151720 -6.20913126 2.09046530 -Sc 3.03100634 1.51550330 1.51550335 2.65284049 6.24786371 -7.77180556 -4 -Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.14889765 stress="-0.7725971695192521 0.1508337108984483 4.2053185101625974e-05 0.1508337108984483 -0.7708703911827798 3.4956682848133596e-05 4.2053185101625974e-05 3.4956682848133596e-05 -0.03386115884833663" free_energy=-12.20365355 pbc="T T T" -Li 1.62320771 -0.08748871 3.59339639 0.00063480 0.00376192 -0.00411659 -S 1.38696160 2.19767507 1.69801172 0.00145680 0.00398813 0.00236002 -S 3.90251542 3.47510505 1.69778938 -0.00655763 -0.00547926 -0.00135940 -Sc 3.20450660 1.50334926 1.69803683 0.00446603 -0.00227080 0.00311597 -4 -Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.14889765 stress="-0.7725971695192521 0.1508337108984483 4.2053185101625974e-05 0.1508337108984483 -0.7708703911827798 3.4956682848133596e-05 4.2053185101625974e-05 3.4956682848133596e-05 -0.03386115884833663" free_energy=-12.20365355 pbc="T T T" -Li 1.62320771 -0.08748871 3.59339639 0.00063480 0.00376192 -0.00411659 -S 1.38696160 2.19767507 1.69801172 0.00145680 0.00398813 0.00236002 -S 3.90251542 3.47510505 1.69778938 -0.00655763 -0.00547926 -0.00135940 -Sc 3.20450660 1.50334926 1.69803683 0.00446603 -0.00227080 0.00311597 -16 -Lattice="9.04689277 0.51223739 1.93272746 0.0 7.44004365 3.18260255 0.0 0.0 5.43273994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.58494274 stress="-0.04622428274045128 0.0011379005699694205 0.005085304968394656 0.0011379005699694205 -0.04316767133043413 0.03320697051080075 0.005085304968394656 0.03320697051080075 0.03562565866271315" free_energy=-74.69673449 pbc="T T T" -Sc 7.82801395 6.78178638 9.51829686 -1.92779614 0.90967085 -3.85451265 -Sc 6.78516958 1.62418534 4.69634933 0.74084278 0.84696664 -1.47311548 -Sc 1.50781549 5.04540202 7.42386792 1.03292390 -0.16272179 -1.66767287 -Sc 4.52344638 3.35613691 5.46154642 0.49666123 -1.61692102 0.28341451 -S 3.01563089 5.13077492 4.57689082 -0.22658962 -0.55600470 0.47349946 -S 5.27735409 3.39882335 2.90623706 -0.46461299 -0.07516178 1.48067747 -S 7.53907728 1.66687179 2.14103998 -0.06492118 -1.33265542 -1.54063088 -S 8.29298507 4.80957638 7.70273994 0.48117894 0.87542532 2.30141990 -S 0.00000000 5.58003274 3.74513690 1.16566584 -2.05695311 2.18627955 -S 2.26172319 3.22807756 5.43109292 -1.71396035 -0.34481533 0.53625620 -S 3.01563089 1.41075309 1.62740456 0.50723388 -0.43436095 -0.31134969 -S 2.26172319 6.94809938 3.85329586 0.84049555 2.70188423 -0.18255139 -Li 0.75390770 0.66269006 4.50083244 0.50662882 0.42122148 0.44520452 -Li 6.03126188 5.30152072 5.22113332 0.45240697 0.01726369 0.26540115 -Li 5.27735409 0.29880514 1.12742435 -1.35682406 0.62086489 0.64419323 -Li 0.00000000 3.10001821 3.13699770 -0.46933357 0.18629699 0.41348698 -16 -Lattice="9.04689277 0.51223739 1.93272746 0.0 7.44004365 3.18260255 0.0 0.0 5.43273994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.58494274 stress="-0.04622428274045128 0.0011379005699694205 0.005085304968394656 0.0011379005699694205 -0.04316767133043413 0.03320697051080075 0.005085304968394656 0.03320697051080075 0.03562565866271315" free_energy=-74.69673449 pbc="T T T" -Sc 7.82801395 6.78178638 9.51829686 -1.92779614 0.90967085 -3.85451265 -Sc 6.78516958 1.62418534 4.69634933 0.74084278 0.84696664 -1.47311548 -Sc 1.50781549 5.04540202 7.42386792 1.03292390 -0.16272179 -1.66767287 -Sc 4.52344638 3.35613691 5.46154642 0.49666123 -1.61692102 0.28341451 -S 3.01563089 5.13077492 4.57689082 -0.22658962 -0.55600470 0.47349946 -S 5.27735409 3.39882335 2.90623706 -0.46461299 -0.07516178 1.48067747 -S 7.53907728 1.66687179 2.14103998 -0.06492118 -1.33265542 -1.54063088 -S 8.29298507 4.80957638 7.70273994 0.48117894 0.87542532 2.30141990 -S 0.00000000 5.58003274 3.74513690 1.16566584 -2.05695311 2.18627955 -S 2.26172319 3.22807756 5.43109292 -1.71396035 -0.34481533 0.53625620 -S 3.01563089 1.41075309 1.62740456 0.50723388 -0.43436095 -0.31134969 -S 2.26172319 6.94809938 3.85329586 0.84049555 2.70188423 -0.18255139 -Li 0.75390770 0.66269006 4.50083244 0.50662882 0.42122148 0.44520452 -Li 6.03126188 5.30152072 5.22113332 0.45240697 0.01726369 0.26540115 -Li 5.27735409 0.29880514 1.12742435 -1.35682406 0.62086489 0.64419323 -Li 0.00000000 3.10001821 3.13699770 -0.46933357 0.18629699 0.41348698 -16 -Lattice="6.64705256 2.25703775 3.7777637 0.0 7.01979537 3.7777637 0.0 0.0 7.97176428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.20566335 stress="0.003873657348027632 0.011351647916893633 0.00528631088485797 0.011351647916893633 -0.03358438230931899 -0.0111309397406481 0.00528631088485797 -0.0111309397406481 -0.04887372087660412" free_energy=-67.30904575 pbc="T T T" -Sc 0.09323249 6.08253560 10.42589245 0.75008963 -5.19783328 -4.53857095 -Sc 0.00000000 6.43481245 7.44883221 2.60304179 -2.01313291 0.21334314 -Sc 4.43136840 2.67465776 9.12695965 -2.79061521 -0.28711715 2.01226261 -Sc 6.09313154 7.33379781 8.95352758 -1.12983069 -2.01866102 0.09772060 -S 4.43136840 1.50469184 3.84713655 1.75567844 1.43491888 -1.46501271 -S 2.21568416 2.50729475 2.20369548 -0.81626109 0.00184702 -1.56024897 -S 2.21568416 3.09227768 7.83301865 0.66462267 -0.35355793 1.88163621 -S 6.09313154 6.16383189 10.98115510 0.68386270 0.65581820 0.70214478 -S 3.87744730 6.58145187 9.02290039 -2.41670420 -0.64484360 0.70799325 -S 2.76960526 6.20527893 11.05052787 -0.88169943 0.08998887 0.06281118 -S 3.87744730 5.41148596 5.73601836 -0.67013898 -0.23886675 -0.61609707 -S 5.53921044 3.63581363 7.41414581 0.46114806 2.34373483 -1.65950079 -Li 1.66176314 4.07415712 4.16195018 1.83160713 0.03825469 -0.58015341 -Li 0.55392102 1.94303531 5.90945036 0.00065142 0.19481020 0.48228389 -Li 0.00000000 0.58498292 0.97912729 -0.17594066 6.70343961 8.61113266 -Li 0.00000000 0.00000000 0.00000000 0.13048840 -0.70879966 -4.35174443 -16 -Lattice="6.41888431 1.42532916 3.19542467 -0.69328196 6.66217395 3.0896313 -0.45048855 -0.86281442 7.88147234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.83052597 stress="-0.00010958908507373473 1.2990284422954428e-05 -6.173620855271939e-05 1.2990284422954428e-05 -6.687500529529635e-05 9.998510646099175e-06 -6.173620855271939e-05 9.998510646099175e-06 0.00029154396833400603" free_energy=-89.96521682 pbc="T T T" -Sc -0.89512978 3.65963770 9.14498917 0.01164656 -0.00050137 0.00431902 -Sc -0.46917102 5.69015008 6.71967750 0.01755323 0.01141398 -0.03756624 -Sc 4.04651062 1.66143015 9.09918548 -0.01663540 0.01801119 0.03057104 -Sc 3.93073169 5.26551467 7.23550078 -0.02228798 -0.02000155 -0.00315559 -S 5.14748540 0.89381361 3.01122978 0.01978110 -0.00551603 0.01691623 -S 1.17821133 2.30839874 1.25625011 -0.00719386 -0.00883744 0.02314876 -S 2.13664196 1.87455597 7.60743257 0.00372308 0.01715906 0.00034356 -S 5.09555066 4.82264712 9.61900048 0.00921968 0.01134001 -0.01001445 -S 1.70531811 5.99225736 7.57283517 -0.00922468 0.02581939 -0.00152368 -S 0.94268835 4.39123021 10.44705805 0.01311554 -0.01385379 0.02194974 -S 4.05558926 4.40598745 4.94826472 -0.01392785 0.00648746 -0.04970245 -S 5.48304024 2.53313061 7.29385096 -0.00685059 0.00094915 0.00060532 -Li 2.04408528 3.86834089 4.09130716 -0.01859808 -0.05653105 0.01156252 -Li 0.48933243 1.80826038 5.90335045 -0.01014163 -0.01516096 0.01331585 -Li -1.37628142 0.95810609 1.68544973 0.00707331 0.02056779 -0.00588101 -Li 0.93024356 0.29263385 0.17311229 0.02274757 0.00865414 -0.01488863 -16 -Lattice="6.41888431 1.42532916 3.19542467 -0.69328196 6.66217395 3.0896313 -0.45048855 -0.86281442 7.88147234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.83052597 stress="-0.00010958908507373473 1.2990284422954428e-05 -6.173620855271939e-05 1.2990284422954428e-05 -6.687500529529635e-05 9.998510646099175e-06 -6.173620855271939e-05 9.998510646099175e-06 0.00029154396833400603" free_energy=-89.96521682 pbc="T T T" -Sc -0.89512978 3.65963770 9.14498917 0.01164656 -0.00050137 0.00431902 -Sc -0.46917102 5.69015008 6.71967750 0.01755323 0.01141398 -0.03756624 -Sc 4.04651062 1.66143015 9.09918548 -0.01663540 0.01801119 0.03057104 -Sc 3.93073169 5.26551467 7.23550078 -0.02228798 -0.02000155 -0.00315559 -S 5.14748540 0.89381361 3.01122978 0.01978110 -0.00551603 0.01691623 -S 1.17821133 2.30839874 1.25625011 -0.00719386 -0.00883744 0.02314876 -S 2.13664196 1.87455597 7.60743257 0.00372308 0.01715906 0.00034356 -S 5.09555066 4.82264712 9.61900048 0.00921968 0.01134001 -0.01001445 -S 1.70531811 5.99225736 7.57283517 -0.00922468 0.02581939 -0.00152368 -S 0.94268835 4.39123021 10.44705805 0.01311554 -0.01385379 0.02194974 -S 4.05558926 4.40598745 4.94826472 -0.01392785 0.00648746 -0.04970245 -S 5.48304024 2.53313061 7.29385096 -0.00685059 0.00094915 0.00060532 -Li 2.04408528 3.86834089 4.09130716 -0.01859808 -0.05653105 0.01156252 -Li 0.48933243 1.80826038 5.90335045 -0.01014163 -0.01516096 0.01331585 -Li -1.37628142 0.95810609 1.68544973 0.00707331 0.02056779 -0.00588101 -Li 0.93024356 0.29263385 0.17311229 0.02274757 0.00865414 -0.01488863 -4 -Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.05338551 stress="-0.5404948103646677 -0.04802527971702632 -0.07671465397405955 -0.04802527971702632 -0.4441284970908496 -0.10486391822775998 -0.07671465397405955 -0.10486391822775998 -0.3068776880819156" free_energy=-14.07970771 pbc="T T T" -Li 3.02011301 2.56545333 2.88710571 -0.99139986 0.06373822 -0.72486752 -S 1.96201768 0.99474375 1.17626321 2.34424719 2.81875357 3.64286226 -S 0.10478933 1.67621774 1.25724200 -5.64946186 -7.38146956 -3.76650361 -Sc 1.10213721 3.34751338 1.76898902 4.29661453 4.49897777 0.84850887 -4 -Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99935193 stress="-0.2645892399792531 -0.06302721456488251 0.059247729930425416 -0.06302721456488251 -0.24762956515486811 -0.05539404191011398 0.059247729930425416 -0.05539404191011398 -0.40152082018821583" free_energy=-20.03977357 pbc="T T T" -Li 2.57421585 4.06916862 2.70757040 -0.00359168 -0.00019120 0.00022521 -S 2.34178786 1.45970807 2.56347108 0.00183852 -0.00056414 -0.00152461 -S 0.29249774 0.34271134 0.83340795 -0.00263216 0.00163268 0.00078883 -Sc 0.98055579 2.71234025 0.98515045 0.00438533 -0.00087734 0.00051056 -4 -Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99935193 stress="-0.2645892399792531 -0.06302721456488251 0.059247729930425416 -0.06302721456488251 -0.24762956515486811 -0.05539404191011398 0.059247729930425416 -0.05539404191011398 -0.40152082018821583" free_energy=-20.03977357 pbc="T T T" -Li 2.57421585 4.06916862 2.70757040 -0.00359168 -0.00019120 0.00022521 -S 2.34178786 1.45970807 2.56347108 0.00183852 -0.00056414 -0.00152461 -S 0.29249774 0.34271134 0.83340795 -0.00263216 0.00163268 0.00078883 -Sc 0.98055579 2.71234025 0.98515045 0.00438533 -0.00087734 0.00051056 -4 -Lattice="3.30447143 -1.90783773 -1.7e-07 0.0 3.81567507 -1.7e-07 0.0 0.0 3.68961056" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.37261715 stress="-1.046766864393881 -0.30363682821503823 -0.276131549603498 -0.30363682821503823 -2.268120534692051 0.26185187942045896 -0.276131549603498 0.26185187942045896 -0.7050535378340231" free_energy=13.35228626 pbc="T T T" -Li 1.65767293 0.62164867 1.93328184 -8.17195339 3.73880996 1.79697126 -S 0.34264127 2.55927282 2.21030969 24.81332587 18.22650440 15.33250387 -S 2.57230905 2.19290885 2.29666203 -2.30985358 -32.90937131 26.73857388 -Sc 2.64357714 -0.38156736 1.47584459 -14.33151890 10.94405694 -43.86804901 -4 -Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.96220282 stress="-0.28265214892093377 -0.09524020526763638 0.12909018111044954 -0.09524020526763638 -0.6289062202810544 -0.04653242050977755 0.12909018111044954 -0.04653242050977755 -1.0943741006309908" free_energy=-7.98503779 pbc="T T T" -Li 1.74805771 -0.18763944 0.71414137 3.04056289 -1.91171276 0.21303057 -S 0.76182465 1.21697955 1.91518551 1.55635422 11.58104101 -1.59391151 -S 0.54717366 -0.48859785 2.13674600 0.39206213 -17.01249034 -19.74021890 -Sc 0.28958869 -0.12883603 3.83921448 -4.98897924 7.34316210 21.12109984 -4 -Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.71671927 stress="-0.29240658050925417 0.004096351016982709 0.0071191037067465865 0.004096351016982709 -0.3090441002458048 0.03924358670182388 0.0071191037067465865 0.03924358670182388 -0.1611614173168192" free_energy=-19.72422256 pbc="T T T" -Li 1.94620399 -0.51837394 0.20145562 0.00453455 0.00700123 -0.00021759 -S 1.00147319 1.38284809 2.27286312 -0.00336760 -0.00305427 0.00148347 -S 0.53583438 -1.01796048 1.93840481 0.00165487 0.00002003 -0.00213402 -Sc -0.13686688 0.56539259 4.19256387 -0.00282183 -0.00396700 0.00086815 -4 -Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.71671927 stress="-0.29240658050925417 0.004096351016982709 0.0071191037067465865 0.004096351016982709 -0.3090441002458048 0.03924358670182388 0.0071191037067465865 0.03924358670182388 -0.1611614173168192" free_energy=-19.72422256 pbc="T T T" -Li 1.94620399 -0.51837394 0.20145562 0.00453455 0.00700123 -0.00021759 -S 1.00147319 1.38284809 2.27286312 -0.00336760 -0.00305427 0.00148347 -S 0.53583438 -1.01796048 1.93840481 0.00165487 0.00002003 -0.00213402 -Sc -0.13686688 0.56539259 4.19256387 -0.00282183 -0.00396700 0.00086815 -4 -Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.96802708 stress="-1.285604962717229 0.09552241468458207 -0.2391369663343923 0.09552241468458207 -0.7413222504064142 0.05307685676223294 -0.2391369663343923 0.05307685676223294 -0.3302312785689102" free_energy=-5.98179617 pbc="T T T" -Li 1.54336917 0.80694909 1.48801776 1.64804225 1.75626640 -3.49609889 -S 0.06774653 1.98348334 2.06423223 15.57826007 -11.98465380 11.43090376 -S 2.47118655 5.05652171 2.54408350 -8.75510819 13.11201590 9.46404085 -Sc 1.42543000 3.62893589 1.68030933 -8.47119414 -2.88362850 -17.39884572 -4 -Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.9187568 stress="-0.24416190070522345 -0.02405658238275549 -0.008947942813471867 -0.02405658238275549 -0.29155908762839944 -0.03968667011771191 -0.008947942813471867 -0.03968667011771191 -0.07457693218013534" free_energy=-18.94719535 pbc="T T T" -Li 1.04362308 1.00595208 1.03182319 0.00126421 0.00056280 0.00114005 -S -0.01334776 1.88797453 2.41003779 -0.00447368 -0.00412583 0.00306243 -S 2.83594659 5.31572597 3.61631352 0.00161416 0.00419995 0.00055639 -Sc 1.64151031 3.26623742 0.71846834 0.00159531 -0.00063693 -0.00475887 -4 -Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.9187568 stress="-0.24416190070522345 -0.02405658238275549 -0.008947942813471867 -0.02405658238275549 -0.29155908762839944 -0.03968667011771191 -0.008947942813471867 -0.03968667011771191 -0.07457693218013534" free_energy=-18.94719535 pbc="T T T" -Li 1.04362308 1.00595208 1.03182319 0.00126421 0.00056280 0.00114005 -S -0.01334776 1.88797453 2.41003779 -0.00447368 -0.00412583 0.00306243 -S 2.83594659 5.31572597 3.61631352 0.00161416 0.00419995 0.00055639 -Sc 1.64151031 3.26623742 0.71846834 0.00159531 -0.00063693 -0.00475887 -4 -Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.29291354 stress="-0.9512703875737395 0.05879467887439542 -0.09384162361258694 0.05879467887439542 -0.8458917506568575 0.016830396655354816 -0.09384162361258694 0.016830396655354816 -0.11535126717035665" free_energy=-8.31510877 pbc="T T T" -Li 1.37506942 0.33106046 2.05218601 5.43890828 1.22837461 -1.32808207 -S 3.06959087 1.85053069 1.53079351 -7.35529449 1.53372251 -10.35499834 -S 3.35542033 0.14735883 2.06707475 -4.91809394 -3.75814793 3.41995503 -Sc 1.11482802 2.22965610 2.22965619 6.83448015 0.99605081 8.26312538 -4 -Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14234758 stress="0.05702855343400103 -3.250425659937329e-05 -5.447614131107411e-06 -3.250425659937329e-05 -0.2548519224778842 1.4899730585308515e-07 -5.447614131107411e-06 1.4899730585308515e-07 -0.25493863573296255" free_energy=-20.17335516 pbc="T T T" -Li 1.48881105 0.21118842 1.04064955 -0.00183202 -0.00269122 0.00212146 -S 3.10738596 2.06782486 1.04112068 0.00441627 0.00392760 -0.00157469 -S 3.10611249 0.21068895 2.89872494 -0.00163210 -0.00286036 0.00132733 -Sc 1.21259914 2.06890384 2.89921528 -0.00095214 0.00162397 -0.00187410 -4 -Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14234758 stress="0.05702855343400103 -3.250425659937329e-05 -5.447614131107411e-06 -3.250425659937329e-05 -0.2548519224778842 1.4899730585308515e-07 -5.447614131107411e-06 1.4899730585308515e-07 -0.25493863573296255" free_energy=-20.17335516 pbc="T T T" -Li 1.48881105 0.21118842 1.04064955 -0.00183202 -0.00269122 0.00212146 -S 3.10738596 2.06782486 1.04112068 0.00441627 0.00392760 -0.00157469 -S 3.10611249 0.21068895 2.89872494 -0.00163210 -0.00286036 0.00132733 -Sc 1.21259914 2.06890384 2.89921528 -0.00095214 0.00162397 -0.00187410 -4 -Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.37608485 stress="-0.18443628730049189 0.07919248461923382 -0.04496559264110815 0.07919248461923382 -0.14034939569129434 0.0038282308644208124 -0.04496559264110815 0.0038282308644208124 -0.17180640022231436" free_energy=-15.41217354 pbc="T T T" -Sc 2.03632618 2.33141352 1.18868692 -1.21994484 -0.47119825 -5.58222200 -Li 1.89391151 3.25766082 3.14219350 0.64757693 1.89307264 1.45984577 -S 2.78267665 1.56956023 3.09271901 3.35328228 -1.59060892 0.14474275 -S 0.58431254 0.41063193 3.75712347 -2.78091437 0.16873453 3.97763348 -4 -Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.52103094 stress="-0.07559613257215245 4.483348406627805e-05 -0.012668850997129716 4.483348406627805e-05 0.04300752464830874 -0.00013735547451074128 -0.012668850997129716 -0.00013735547451074128 -0.00817853184217429" free_energy=-23.53089822 pbc="T T T" -Sc 1.71580393 1.89526377 0.16427180 0.00066832 -0.00246104 0.00187913 -Li 2.09029136 3.94167137 3.33459395 -0.00189038 0.00677993 -0.00071458 -S 3.03002384 1.88971341 2.59435747 -0.00116130 0.00443924 -0.00416737 -S 0.46110773 -0.15738213 5.08749955 0.00238337 -0.00875812 0.00300282 -4 -Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.52103094 stress="-0.07559613257215245 4.483348406627805e-05 -0.012668850997129716 4.483348406627805e-05 0.04300752464830874 -0.00013735547451074128 -0.012668850997129716 -0.00013735547451074128 -0.00817853184217429" free_energy=-23.53089822 pbc="T T T" -Sc 1.71580393 1.89526377 0.16427180 0.00066832 -0.00246104 0.00187913 -Li 2.09029136 3.94167137 3.33459395 -0.00189038 0.00677993 -0.00071458 -S 3.03002384 1.88971341 2.59435747 -0.00116130 0.00443924 -0.00416737 -S 0.46110773 -0.15738213 5.08749955 0.00238337 -0.00875812 0.00300282 -4 -Lattice="3.38297007 -1.5e-07 -1.5e-07 0.0 3.38297007 -1.5e-07 0.0 0.0 4.70177537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.75652423 stress="-1.2381044855338836 -0.046505244542137815 -0.12474601103603872 -0.046505244542137815 -1.168657076805349 -0.011856681313021943 -0.12474601103603872 -0.011856681313021943 -0.33630100078539354" free_energy=-1.78348285 pbc="T T T" -Li 1.26619566 2.22062744 3.41474987 1.45519431 -1.00191458 5.01865225 -S 0.05511992 0.69214038 2.66573405 16.96532231 2.41508807 17.83603867 -S 1.91525227 0.34424939 2.35494526 -19.05280090 0.55032468 -5.71092278 -Sc 0.00000000 2.36807905 1.88071023 0.63228427 -1.96349818 -17.14376814 +Lattice="4.35495586 -2.51433528 -2.2e-07 0.0 5.02867005 -2.2e-07 0.0 0.0 7.59447827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.53815746307373 pbc="T T T" +Li 2.44528703 -0.27181221 1.69235747 -3.43483138 0.79235768 -0.13743788 +Li 2.45712572 1.40081502 1.68130150 -3.84828830 0.19780439 -0.13580668 +Li 0.82946466 -0.24192690 3.96608514 -0.03842645 -0.17357378 0.23243122 +S 1.04060255 3.10066640 6.28334386 2.61708164 0.42340246 0.51804322 +S 2.69582355 2.69601667 6.26252190 -0.04926968 -0.41266751 0.37398979 +S 1.44261985 0.56231302 5.96102418 -0.04049374 -0.35978371 -0.42561799 +S 0.70936639 4.61052654 1.68631825 2.64344049 -0.66664410 -0.28514248 +S 0.73628629 1.60869695 1.66301989 3.26040149 0.18734550 -0.02612726 +S 3.86849993 1.45975996 6.26231643 -1.08227885 2.58212209 0.16855173 +Sc 2.94268910 3.09969903 1.70144855 -0.62684786 -0.75908685 -0.20028041 +Sc 3.68743524 -0.59737788 6.29677002 -1.38586295 -1.99212098 0.02431962 +Sc 3.82482225 0.57558097 1.67466971 1.98537874 0.18084373 -0.10692316 +16 +Lattice="4.18088369 0.0 0.0 0.0 4.18088369 0.0 0.0 0.0 9.14091542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.351505279541016 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00000090 0.00000085 0.00000527 +Li 0.00000000 2.09044184 2.28522886 -0.00000111 0.00000136 -0.00000124 +Li 2.09044184 2.09044184 4.57045771 0.00000266 -0.00000192 -0.00000330 +Li 2.09044184 0.00000000 6.85568657 0.00000130 0.00000081 -0.00000218 +Sc 2.09044184 0.00000000 2.28522886 -0.00000011 -0.00000241 0.00001816 +Sc 2.09044184 2.09044184 0.00000000 -0.00000213 -0.00000120 0.00001687 +Sc 0.00000000 2.09044184 6.85568657 -0.00000054 -0.00000194 -0.00002092 +Sc 0.00000000 0.00000000 4.57045771 -0.00000296 0.00000250 -0.00002082 +S 0.00000000 0.00000000 2.45921731 0.00000193 0.00000362 -4.88473034 +S 2.09044184 0.00000000 0.17398846 0.00000249 0.00000188 -4.88474464 +S 2.09044184 2.09044184 2.11124040 0.00000004 -0.00000182 4.88472509 +S 2.09044184 0.00000000 4.39646925 0.00000195 0.00000166 4.88473082 +S 2.09044184 2.09044184 7.02967502 0.00001538 0.00000233 -4.88475037 +S 0.00000000 2.09044184 4.74444617 -0.00000186 -0.00000128 -4.88473272 +S 0.00000000 0.00000000 6.68169811 -0.00001249 -0.00000232 4.88475370 +S 0.00000000 2.09044184 8.96692696 -0.00000495 -0.00000106 4.88475466 +16 +Lattice="4.18088369 0.0 0.0 0.0 4.18088369 0.0 0.0 0.0 9.14091542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.23908996582031 pbc="T T T" +Li -0.00000008 0.00000008 0.00000000 -0.00000027 0.00000148 0.00000019 +Li 0.00000008 2.09044176 2.28522886 -0.00000050 -0.00000161 -0.00000095 +Li 2.09044176 2.09044193 4.57045771 -0.00000212 0.00000176 -0.00000224 +Li 2.09044193 -0.00000008 6.85568657 0.00000167 -0.00000077 -0.00000030 +Sc 2.09044184 0.00000000 2.28522886 -0.00000032 0.00000406 0.00000130 +Sc 2.09044184 2.09044184 0.00000000 0.00000153 -0.00000369 0.00000870 +Sc 0.00000000 2.09044184 6.85568657 -0.00000062 0.00000070 0.00001025 +Sc 0.00000000 0.00000004 4.57045771 0.00000423 -0.00000023 -0.00001365 +S 0.00000000 -0.00000004 2.20459382 0.00000726 0.00000715 -1.46436334 +S 2.09044180 0.00000000 -0.08063503 0.00000057 -0.00000127 -1.46436727 +S 2.09044189 2.09044184 2.36586389 -0.00001381 -0.00000853 1.46436393 +S 2.09044184 0.00000004 4.65109274 0.00000383 -0.00000342 1.46435833 +S 2.09044184 2.09044180 6.77505144 -0.00001151 0.00000476 -1.46435952 +S -0.00000004 2.09044184 4.48982268 0.00000023 0.00000419 -1.46436501 +S 0.00000004 0.00000000 6.93632169 0.00000728 -0.00000535 1.46437156 +S 0.00000000 2.09044189 9.22155045 0.00000106 0.00000117 1.46435750 +16 +Lattice="5.03229512 -0.0 -5.2e-07 1e-08 5.03229397 -5.1e-07 -1e-06 -9.9e-07 10.28130394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-97.0759048461914 pbc="T T T" +Li 5.03229548 -0.00000235 10.28130352 -0.00000124 0.00000246 0.00000172 +Li -0.00000160 2.51614810 2.57032563 0.00000187 -0.00000234 -0.00000091 +Li 2.51614842 2.51614513 5.14065156 -0.00000291 0.00000249 0.00000023 +Li 2.51614546 5.03229459 7.71097708 0.00000236 -0.00000143 0.00000085 +Sc 2.51614722 5.03229382 2.57032532 -0.00000098 0.00000517 -0.00000188 +Sc 2.51614667 2.51614589 10.28130332 -0.00000022 -0.00000102 -0.00000300 +Sc -0.00000085 2.51614634 7.71097780 -0.00000084 -0.00000230 -0.00000043 +Sc 5.03229472 -0.00000060 5.14065135 0.00000330 -0.00000033 0.00000122 +S -0.00000045 5.03229452 2.61769329 0.00000048 -0.00000006 -0.18530288 +S 2.51614736 -0.00000120 10.32867150 -0.00000120 0.00000019 -0.18530264 +S 2.51614651 2.51614694 2.52295765 0.00000055 -0.00000500 0.18530197 +S 2.51614727 -0.00000130 5.09328389 -0.00000358 0.00000050 0.18530247 +S 2.51614661 2.51614704 7.75834526 0.00000064 -0.00000048 -0.18529882 +S 5.03229543 2.51614628 5.18801901 -0.00000001 0.00000008 -0.18530101 +S -0.00000154 5.03229343 7.66360963 0.00000097 0.00000194 0.18530113 +S 5.03229533 2.51614618 -0.04736859 0.00000082 0.00000011 0.18530199 +4 +Lattice="3.27992818 -1.4e-07 -1.4e-07 0.0 3.27992818 -1.4e-07 0.0 0.0 4.73442175" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.600706100463867 pbc="T T T" +Li 2.42929140 2.63361865 0.79338410 -2.04485941 -0.42549393 -4.62230206 +S 0.46334453 2.06526390 1.95534964 -3.98447108 -2.70858240 -7.85332012 +S 2.45532501 0.57585341 2.20920283 2.03620315 6.99112988 -4.95855713 +Sc 1.96795691 2.29594981 2.84065325 3.99312711 -3.85705280 17.43417740 +4 +Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.043966293334961 pbc="T T T" +Li 1.64274227 2.26879261 1.03166417 -1.73110497 -0.20377927 -2.83793545 +S 3.22699393 2.38436501 2.36175799 -2.52230382 6.50476456 4.19590282 +S 0.07223072 0.94886547 1.92038375 1.35467887 -2.66650677 -0.07718158 +Sc 1.89293585 0.37858724 1.51434876 2.89873171 -3.63447809 -1.28078604 +4 +Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.430145263671875 pbc="T T T" +Li 1.70534397 1.97031762 -0.58599245 0.02414111 -0.00989365 0.21005602 +S 3.40349702 2.92803201 3.08004746 0.63617468 3.76320910 -0.07211417 +S 0.01118407 1.00515586 3.08035855 -0.69374257 -3.78345823 -0.08524147 +Sc 1.71487771 0.07710488 1.25374115 0.03342703 0.03014329 -0.05270071 +4 +Lattice="3.78587169 -1.7e-07 -1.7e-07 0.0 3.78587169 -1.7e-07 0.0 0.0 3.78587169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.430145263671875 pbc="T T T" +Li 1.70534397 1.97031762 -0.58599245 0.02414111 -0.00989365 0.21005602 +S 3.40349702 2.92803201 3.08004746 0.63617468 3.76320910 -0.07211417 +S 0.01118407 1.00515586 3.08035855 -0.69374257 -3.78345823 -0.08524147 +Sc 1.71487771 0.07710488 1.25374115 0.03342703 0.03014329 -0.05270071 +4 +Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.166561126708984 pbc="T T T" +Sc 0.49967325 4.40288107 2.18426517 -8.12497711 8.32677937 0.31229511 +Li 2.27864872 1.43656798 1.70969308 0.42089903 -3.67512798 -0.70556527 +S 2.02854434 3.25895311 2.24274241 9.25147820 -0.87904072 3.06623316 +S 0.37613929 2.21091788 1.48383180 -1.54739857 -3.77261138 -2.67296290 +4 +Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.158945083618164 pbc="T T T" +Sc 0.35544422 5.21611486 3.04156085 -0.00004467 0.43578047 0.34233108 +Li 2.23600585 0.60445777 1.30704152 0.00091295 0.00657332 -0.16069709 +S 2.23617932 4.04903405 2.18539798 -0.00039706 -0.25309137 -0.10383910 +S 0.35537621 1.43971337 1.08653211 -0.00047153 -0.18926251 -0.07779506 +4 +Lattice="3.76139288 -1.6e-07 -1.6e-07 0.0 5.5272946 -2.4e-07 0.0 0.0 3.70957922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.158945083618164 pbc="T T T" +Sc 0.35544422 5.21611486 3.04156085 -0.00004467 0.43578047 0.34233108 +Li 2.23600585 0.60445777 1.30704152 0.00091295 0.00657332 -0.16069709 +S 2.23617932 4.04903405 2.18539798 -0.00039706 -0.25309137 -0.10383910 +S 0.35537621 1.43971337 1.08653211 -0.00047153 -0.18926251 -0.07779506 +4 +Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.443710327148438 pbc="T T T" +Li 2.34081820 1.81506664 2.14815150 0.88908964 0.18758734 2.43140316 +S 0.39672407 2.47076336 2.09834995 0.12327921 1.44842935 3.91722536 +S 0.13007696 0.74247557 1.32667589 5.64985704 1.75719702 -4.09200239 +Sc 2.59315730 0.00000011 1.35881922 -6.66222620 -3.39321303 -2.25662613 +4 +Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.645999908447266 pbc="T T T" +Li 2.44376663 1.35758398 2.58080967 0.00221713 0.01947203 0.00381588 +S 0.28674299 3.02547054 2.58346028 -0.01013502 0.49637944 -0.00402578 +S 0.28571360 1.16952348 0.88510195 -0.00749022 0.16878106 -0.00759786 +Sc 2.44455335 -0.52427236 0.88262467 0.01540804 -0.68463278 0.00780769 +4 +Lattice="4.32192883 -1.9e-07 -1.9e-07 0.0 3.76539748 -1.6e-07 0.0 0.0 3.39704775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.645999908447266 pbc="T T T" +Li 2.44376663 1.35758398 2.58080967 0.00221713 0.01947203 0.00381588 +S 0.28674299 3.02547054 2.58346028 -0.01013502 0.49637944 -0.00402578 +S 0.28571360 1.16952348 0.88510195 -0.00749022 0.16878106 -0.00759786 +Sc 2.44455335 -0.52427236 0.88262467 0.01540804 -0.68463278 0.00780769 +4 +Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.23232364654541 pbc="T T T" +Li 3.17535101 -1.71579861 2.03345290 -4.52832699 -6.42352772 3.73525620 +S 1.06140560 1.33517925 1.57225652 7.96367741 6.49091530 0.72408551 +S 2.97778754 -0.02417259 1.60029640 0.70553350 7.84175014 0.24354553 +Sc 1.09952750 -0.63481246 1.25409109 -4.14088535 -7.90913773 -4.70288658 +4 +Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.499492645263672 pbc="T T T" +Li 2.99502263 -1.84634102 2.02945209 0.00083610 -0.00317853 0.03622974 +S 1.16259867 1.32734606 1.99610177 0.04104335 -0.02809811 -0.02495073 +S 2.99439389 0.26950364 1.99588127 -0.03904242 0.02658569 -0.02343421 +Sc 1.16205645 -0.79011308 0.43866178 -0.00283714 0.00469077 0.01215526 +4 +Lattice="3.66509166 -2.11604194 -1.8e-07 0.0 4.23208345 -1.8e-07 0.0 0.0 3.13522677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.499492645263672 pbc="T T T" +Li 2.99502263 -1.84634102 2.02945209 0.00083610 -0.00317853 0.03622974 +S 1.16259867 1.32734606 1.99610177 0.04104335 -0.02809811 -0.02495073 +S 2.99439389 0.26950364 1.99588127 -0.03904242 0.02658569 -0.02343421 +Sc 1.16205645 -0.79011308 0.43866178 -0.00283714 0.00469077 0.01215526 +4 +Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.932220458984375 pbc="T T T" +Li 0.88159689 1.63425969 4.27155182 0.83053482 1.86595762 0.44528267 +S 2.91287031 1.33299118 1.68157960 3.11222935 -3.64179564 -1.61227047 +S 0.94611548 0.99052363 2.34025847 -2.59851956 -2.94592023 0.95089602 +Sc 1.75333512 3.07400678 2.27121962 -1.34424520 4.72175884 0.21609193 +4 +Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.980018615722656 pbc="T T T" +Li 0.67578080 1.95898844 4.33128450 0.03397457 0.38833821 0.21547961 +S 2.98664420 1.25575546 1.36832261 0.39223164 0.03744695 -0.10224587 +S 1.18307066 0.72521996 2.61106440 -0.23779747 -0.13810770 0.27769399 +Sc 1.64842218 3.09181744 2.25393802 -0.18840857 -0.28767741 -0.39092782 +4 +Lattice="3.50667025 1.03091743 1.56146372 0.0 3.65506867 1.56146372 0.0 0.0 3.97463155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.980018615722656 pbc="T T T" +Li 0.67578080 1.95898844 4.33128450 0.03397457 0.38833821 0.21547961 +S 2.98664420 1.25575546 1.36832261 0.39223164 0.03744695 -0.10224587 +S 1.18307066 0.72521996 2.61106440 -0.23779747 -0.13810770 0.27769399 +Sc 1.64842218 3.09181744 2.25393802 -0.18840857 -0.28767741 -0.39092782 +4 +Lattice="2.74636823 -1.58561665 -1.4e-07 0.0 3.17123298 -1.4e-07 0.0 0.0 5.36374247" Properties=species:S:1:pos:R:3:forces:R:3 energy=5.113042831420898 pbc="T T T" +Li 2.63085541 -1.29587157 3.77015690 -1.23267221 -3.18399310 6.59604025 +S 1.29415347 0.70382737 2.44113755 0.87022746 -1.33687043 -1.60458934 +S 0.20541362 1.77550230 2.90377394 5.80608988 19.95302200 11.04915524 +Sc 1.92245776 -0.79280814 2.14549725 -5.44364691 -15.43215656 -16.04060555 +4 +Lattice="3.26873781 -1.2e-07 0.55186011 0.0 3.67364976 -1.6e-07 0.0 0.0 4.25825772" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.7630672454833984 pbc="T T T" +Li 3.12116727 0.13909474 1.52364856 3.35185909 4.35678387 -4.21517706 +S 1.77485265 1.42376298 2.32275991 2.22152948 -35.09398270 0.29761106 +S 1.90906007 2.85203990 2.49071146 -3.12975216 31.99971008 9.10976028 +Sc 0.32687378 2.20418988 1.75848922 -2.44363403 -1.26250625 -5.19219303 +16 +Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.76344299316406 pbc="T T T" +Sc 1.40122558 6.71027278 2.98000128 2.29141021 2.12769556 -0.77590549 +Sc 2.96429219 4.15000887 2.96429188 2.66481924 -1.37212968 -1.57089615 +Sc 2.96429219 5.92858417 0.59285802 0.68897265 1.15445733 -1.53843069 +Sc 0.00000000 0.59285841 5.33572587 -0.41926432 0.77123702 2.10016680 +S 4.74286748 0.59285820 6.52144255 -0.18125162 -2.55253029 -0.57322627 +S 4.74286748 2.37143350 1.77857499 -0.17090991 0.43152267 0.28725255 +S 6.52144278 2.37143342 -0.00000039 1.01854503 0.38457888 0.07599148 +S 1.77857530 2.37143363 6.52144260 -1.53915977 -0.72796828 -0.81425583 +S 3.55715059 2.96429203 4.74286720 -0.72776490 -0.83448529 2.29538560 +S 5.33572589 4.15000877 3.55715018 1.06235683 -0.38789243 0.12479512 +S 6.52144278 5.92858402 3.55715005 -3.22301769 0.94033217 1.93201137 +S 1.18571689 4.74286743 1.77857504 -1.45715690 -0.99646825 -2.79126954 +Li 1.18571689 2.37143365 3.55715044 -0.29722583 0.75807941 0.08353974 +Li 5.33572589 5.33572566 5.92858384 0.36419171 -0.67961836 -0.20937482 +Li 6.52144278 -0.00000028 1.18571660 -0.92704386 0.34567687 -0.26464769 +Li 2.96429219 5.92858417 4.74286710 0.85249889 0.63751233 1.63886428 +16 +Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.76344299316406 pbc="T T T" +Sc 1.40122558 6.71027278 2.98000128 2.29141021 2.12769556 -0.77590549 +Sc 2.96429219 4.15000887 2.96429188 2.66481924 -1.37212968 -1.57089615 +Sc 2.96429219 5.92858417 0.59285802 0.68897265 1.15445733 -1.53843069 +Sc 0.00000000 0.59285841 5.33572587 -0.41926432 0.77123702 2.10016680 +S 4.74286748 0.59285820 6.52144255 -0.18125162 -2.55253029 -0.57322627 +S 4.74286748 2.37143350 1.77857499 -0.17090991 0.43152267 0.28725255 +S 6.52144278 2.37143342 -0.00000039 1.01854503 0.38457888 0.07599148 +S 1.77857530 2.37143363 6.52144260 -1.53915977 -0.72796828 -0.81425583 +S 3.55715059 2.96429203 4.74286720 -0.72776490 -0.83448529 2.29538560 +S 5.33572589 4.15000877 3.55715018 1.06235683 -0.38789243 0.12479512 +S 6.52144278 5.92858402 3.55715005 -3.22301769 0.94033217 1.93201137 +S 1.18571689 4.74286743 1.77857504 -1.45715690 -0.99646825 -2.79126954 +Li 1.18571689 2.37143365 3.55715044 -0.29722583 0.75807941 0.08353974 +Li 5.33572589 5.33572566 5.92858384 0.36419171 -0.67961836 -0.20937482 +Li 6.52144278 -0.00000028 1.18571660 -0.92704386 0.34567687 -0.26464769 +Li 2.96429219 5.92858417 4.74286710 0.85249889 0.63751233 1.63886428 +16 +Lattice="7.11430119 -3.1e-07 -3.1e-07 0.0 7.11430119 -3.1e-07 0.0 0.0 7.11430119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.76344299316406 pbc="T T T" +Sc 1.40122558 6.71027278 2.98000128 2.29141021 2.12769556 -0.77590549 +Sc 2.96429219 4.15000887 2.96429188 2.66481924 -1.37212968 -1.57089615 +Sc 2.96429219 5.92858417 0.59285802 0.68897265 1.15445733 -1.53843069 +Sc 0.00000000 0.59285841 5.33572587 -0.41926432 0.77123702 2.10016680 +S 4.74286748 0.59285820 6.52144255 -0.18125162 -2.55253029 -0.57322627 +S 4.74286748 2.37143350 1.77857499 -0.17090991 0.43152267 0.28725255 +S 6.52144278 2.37143342 -0.00000039 1.01854503 0.38457888 0.07599148 +S 1.77857530 2.37143363 6.52144260 -1.53915977 -0.72796828 -0.81425583 +S 3.55715059 2.96429203 4.74286720 -0.72776490 -0.83448529 2.29538560 +S 5.33572589 4.15000877 3.55715018 1.06235683 -0.38789243 0.12479512 +S 6.52144278 5.92858402 3.55715005 -3.22301769 0.94033217 1.93201137 +S 1.18571689 4.74286743 1.77857504 -1.45715690 -0.99646825 -2.79126954 +Li 1.18571689 2.37143365 3.55715044 -0.29722583 0.75807941 0.08353974 +Li 5.33572589 5.33572566 5.92858384 0.36419171 -0.67961836 -0.20937482 +Li 6.52144278 -0.00000028 1.18571660 -0.92704386 0.34567687 -0.26464769 +Li 2.96429219 5.92858417 4.74286710 0.85249889 0.63751233 1.63886428 +16 +Lattice="6.14479591 -2.7e-07 -2.7e-07 0.0 6.14479591 -2.7e-07 0.0 0.0 9.4326086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.13555908203125 pbc="T T T" +Sc 0.34197221 6.04274767 1.41077849 0.80299985 -0.15437713 -1.93295205 +Sc 2.56033165 4.60859682 -0.00000032 2.37180734 -1.00797367 0.65271473 +Sc 5.12066324 0.51206608 3.93025337 0.85596699 1.37654924 -1.40776372 +Sc 1.02413267 3.58446422 7.07445625 -6.04689026 -3.90920520 -0.14154202 +S 5.63272960 1.53619873 6.28840545 2.00281835 0.45331931 -0.38484767 +S 1.02413267 2.04826524 4.71630417 -0.18564786 0.24512854 2.96134830 +S 3.58446426 -0.00000016 5.50235483 -2.48374271 -1.14449239 -0.37908852 +S 3.07239796 4.09653049 7.07445613 2.79800034 0.32857838 0.53798997 +S 3.58446426 4.60859678 3.93025325 -0.68762755 0.95189011 1.84605908 +S 4.60859693 5.12066304 1.57210104 -2.68707228 -0.19760400 -0.38088179 +S 0.51206631 2.04826526 2.35815204 -0.20842588 0.43410799 -1.76159573 +S 4.60859693 3.07239775 8.64655758 0.25470671 -0.01748437 0.56220448 +Li 2.04826528 1.53619889 -0.00000016 0.58484846 0.97270477 -0.49427083 +Li 2.56033165 0.51206619 2.35815201 1.50197411 0.28519574 1.29863036 +Li 1.53619898 -0.00000007 7.07445638 0.02762037 1.66801918 -0.35770166 +Li 1.02413267 5.12066319 4.71630403 1.09866464 -0.28435642 -0.61830342 +16 +Lattice="6.14479591 -2.7e-07 -2.7e-07 0.0 6.14479591 -2.7e-07 0.0 0.0 9.4326086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.13555908203125 pbc="T T T" +Sc 0.34197221 6.04274767 1.41077849 0.80299985 -0.15437713 -1.93295205 +Sc 2.56033165 4.60859682 -0.00000032 2.37180734 -1.00797367 0.65271473 +Sc 5.12066324 0.51206608 3.93025337 0.85596699 1.37654924 -1.40776372 +Sc 1.02413267 3.58446422 7.07445625 -6.04689026 -3.90920520 -0.14154202 +S 5.63272960 1.53619873 6.28840545 2.00281835 0.45331931 -0.38484767 +S 1.02413267 2.04826524 4.71630417 -0.18564786 0.24512854 2.96134830 +S 3.58446426 -0.00000016 5.50235483 -2.48374271 -1.14449239 -0.37908852 +S 3.07239796 4.09653049 7.07445613 2.79800034 0.32857838 0.53798997 +S 3.58446426 4.60859678 3.93025325 -0.68762755 0.95189011 1.84605908 +S 4.60859693 5.12066304 1.57210104 -2.68707228 -0.19760400 -0.38088179 +S 0.51206631 2.04826526 2.35815204 -0.20842588 0.43410799 -1.76159573 +S 4.60859693 3.07239775 8.64655758 0.25470671 -0.01748437 0.56220448 +Li 2.04826528 1.53619889 -0.00000016 0.58484846 0.97270477 -0.49427083 +Li 2.56033165 0.51206619 2.35815201 1.50197411 0.28519574 1.29863036 +Li 1.53619898 -0.00000007 7.07445638 0.02762037 1.66801918 -0.35770166 +Li 1.02413267 5.12066319 4.71630403 1.09866464 -0.28435642 -0.61830342 +16 +Lattice="6.60979416 0.13774065 0.13850775 0.13253467 5.80822854 0.06119353 0.22947137 0.15100719 10.23577159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.93083953857422 pbc="T T T" +Sc 0.26255890 5.48026871 0.98662421 -0.29235312 -0.23692009 -0.36501583 +Sc 3.69885069 4.52341082 -0.32320455 0.08074190 0.03048441 -0.12606141 +Sc 5.74429971 0.86430356 4.56506401 0.11911470 -0.02039144 -0.78551459 +Sc 0.25843908 3.35026021 8.25054536 -0.09636576 0.01009219 -0.77137780 +S 6.85793293 1.54610823 6.79994688 -0.05904066 -0.02039039 0.01285957 +S 1.10332448 2.10379727 4.79644849 -0.04005876 0.25664675 1.19150150 +S 3.91735895 0.48703731 6.12094018 -0.25483340 0.36182338 0.49926686 +S 2.62347695 3.67935744 8.06555048 0.11703253 0.04463742 0.15151125 +S 4.01527615 4.85001432 4.65044837 0.26005650 -0.37738460 -0.13325587 +S 4.49393003 5.85002163 1.56322731 -0.02770385 -0.05687338 0.21266180 +S 0.97718725 1.61078702 1.96130389 -0.08684111 -0.11212344 -0.20404430 +S 5.43979548 2.85268524 10.17648595 -0.07609613 0.04423630 0.07152420 +Li 2.67952099 1.66698495 0.23578131 0.15096420 0.09872975 0.04916626 +Li 2.70678228 0.52162436 3.09036276 -0.06817292 0.03453588 0.22882870 +Li 2.10362260 0.32544480 7.67188324 0.17451279 0.05787736 -0.35263503 +Li 1.78340982 4.32851561 5.12527229 0.09904315 -0.11498004 0.32058474 +4 +Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.700607299804688 pbc="T T T" +Sc 3.01178110 1.85769913 -0.42758926 -3.22011185 -0.64439392 -3.27232385 +Li 2.48528405 2.29254347 2.05797500 -1.75634813 1.00736761 -0.52052236 +S 1.04498438 0.79183717 2.93438331 5.98339462 1.12333846 4.65818071 +S 0.00000000 3.26797103 2.88342291 -1.00693500 -1.48631239 -0.86533552 +4 +Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.8048095703125 pbc="T T T" +Sc 4.28782349 2.13818087 -1.05836074 0.02706858 -0.05304964 0.04032116 +Li 1.17845918 3.17174326 3.06349858 -0.07158528 0.08099254 -0.07420850 +S 2.10767238 0.90916371 3.08011942 0.02044579 -0.02623264 -0.01737039 +S -1.03190552 1.99096296 2.36293465 0.02407090 -0.00171022 0.05125762 +4 +Lattice="3.23525157 1.23600869 -1.81002046 0.0 4.66853004 -0.04097401 0.0 0.0 4.75790187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.8048095703125 pbc="T T T" +Sc 4.28782349 2.13818087 -1.05836074 0.02706858 -0.05304964 0.04032116 +Li 1.17845918 3.17174326 3.06349858 -0.07158528 0.08099254 -0.07420850 +S 2.10767238 0.90916371 3.08011942 0.02044579 -0.02623264 -0.01737039 +S -1.03190552 1.99096296 2.36293465 0.02407090 -0.00171022 0.05125762 +4 +Lattice="3.24487583 -1.4e-07 -1.4e-07 0.0 4.58538753 -2e-07 0.0 0.0 4.62257615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.009170532226562 pbc="T T T" +Sc 2.95410322 4.28117248 3.54037464 -2.72219157 -0.45465645 4.19648886 +Li 2.28395910 1.66475497 2.69008893 -0.17614394 2.68910551 1.06878805 +S 1.02602717 3.28451923 2.20572586 2.47596502 -0.73340774 -1.83299744 +S 0.64897517 0.91707752 1.84903053 0.42237109 -1.50104117 -3.43227959 +4 +Lattice="3.24487583 -1.4e-07 -1.4e-07 0.0 4.58538753 -2e-07 0.0 0.0 4.62257615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.62238311767578 pbc="T T T" +Sc 3.27244524 4.08283735 4.04702867 0.23531462 -0.04580709 -0.06017730 +Li 1.92437617 1.68700801 2.99718004 0.16312158 0.07766673 0.17320585 +S 1.25916180 3.49650990 1.70878837 0.07677901 0.72536170 -0.15943521 +S 0.45708152 0.88116895 1.53222289 -0.47521520 -0.75722116 0.04640687 +4 +Lattice="3.93240712 0.16192329 -0.26754247 -0.1873291 4.18980289 -0.21512894 -0.92491155 0.33790228 7.37888986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.94411849975586 pbc="T T T" +Sc -0.54624203 4.22964261 6.75256840 -0.25486633 -0.00977512 0.03152329 +Li 0.21220448 1.99922263 3.63453341 -0.01693511 -0.00344537 -0.05390710 +S 2.41048579 4.04517224 0.59638388 0.08829060 0.01346682 0.19025925 +S -0.29085249 4.12273465 4.44086910 0.18351094 -0.00024632 -0.16787545 +4 +Lattice="3.99790178 -1.7e-07 -1.7e-07 0.0 3.99790178 -1.7e-07 0.0 0.0 4.57689521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.315021514892578 pbc="T T T" +Sc 3.29626534 3.72743603 4.30198315 -0.14774707 0.26735032 -2.11625981 +Li 1.31711074 3.21292179 1.88282589 -0.32806933 3.40247560 -2.00598979 +S 1.36856570 1.62222831 2.79659704 1.31606281 -2.99884224 4.33926964 +S 3.19832142 0.79958050 1.83075828 -0.84024662 -0.67098355 -0.21701989 +4 +Lattice="3.99790178 -1.7e-07 -1.7e-07 0.0 3.99790178 -1.7e-07 0.0 0.0 4.57689521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.728885650634766 pbc="T T T" +Sc 3.29459174 3.81195891 3.84720833 -0.00080262 0.40872023 0.00024358 +Li 1.29650348 2.84503119 1.55819799 -0.00248559 -0.06768566 0.00569573 +S 1.29511972 2.26948733 3.84795868 0.00168495 -0.45218441 -0.00630403 +S 3.29404830 0.43568928 1.55879936 0.00160325 0.11114978 0.00036468 +4 +Lattice="3.71253208 -3.84e-06 -2.99e-06 -2.17e-06 3.7126385 1.066e-05 -3.8e-06 9.9e-07 5.0300438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.217727661132812 pbc="T T T" +Sc 3.05936201 4.02900561 4.22819179 0.00000729 0.00110639 -0.00000002 +Li 1.20312131 2.17465389 1.71314936 -0.00000643 -0.00051830 0.00001129 +S 1.20310103 2.17293629 4.22817860 0.00000545 0.00041281 -0.00002941 +S 3.05937882 0.31754378 1.71315280 -0.00000625 -0.00100090 0.00001814 +4 +Lattice="2.86859826 -1.6561862 -1.4e-07 0.0 3.31237207 -1.4e-07 0.0 0.0 5.18069084" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.7963600158691406 pbc="T T T" +Li 0.86732691 2.17222306 1.28777334 0.33229440 -1.09511757 -4.77988005 +S 1.01918680 0.20266504 2.67462217 -0.13450816 -5.36375475 4.82355595 +S 2.73168749 -0.22531908 2.86770911 3.22348571 1.36199689 7.34464931 +Sc 2.29487861 1.32494896 2.07227647 -3.42127085 5.09687662 -7.38832521 +4 +Lattice="3.22250143 -1e-07 1.29253647 0.0 3.0936988 -1.4e-07 0.0 0.0 4.64164162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.6704864501953125 pbc="T T T" +Li 2.93354553 2.99451259 4.88394722 -1.64149618 -1.38553190 5.61181116 +S 1.64170335 2.96180478 2.63545484 -3.64133120 4.21791172 6.04340935 +S 1.87287955 1.45880499 2.35474454 7.83381224 -3.18658352 -14.75541019 +Sc 0.00000000 1.23747952 2.32082085 -2.55098557 0.35420394 3.10019016 +16 +Lattice="6.33691335 -2.8e-07 -2.8e-07 0.0 6.33691335 -2.8e-07 0.0 0.0 8.66208431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.30211639404297 pbc="T T T" +Sc 2.20424303 1.78614334 2.14243047 0.00609569 0.41873997 -0.85539812 +Sc 0.00000000 3.69653277 1.44368058 -1.33871496 1.85618663 -0.54786128 +Sc 3.16845667 -0.00000014 4.33104201 2.43173099 -2.95945525 1.13366413 +Sc 2.11230443 2.64038049 7.94024377 -1.15625036 0.09371029 -0.90717906 +S 3.16845667 4.75268487 6.49656288 0.07144403 -1.22454858 0.81526601 +S 5.28076110 5.80883703 5.77472241 0.48981690 -0.08673424 -0.03554964 +S 5.80883726 5.80883700 -0.00000051 0.37351280 -0.83011812 1.16640937 +S 1.05615225 5.28076106 5.05288221 -1.40615845 0.24727762 0.27948833 +S 0.00000000 2.64038058 3.60920171 -0.01532680 -0.48847771 -0.65902364 +S 0.52807609 2.11230441 6.49656312 -0.57855189 0.34768075 0.59918284 +S 1.05615225 0.52807604 3.60920175 -2.53482604 -1.62334394 0.41589370 +S 4.75268501 4.75268480 2.88736099 -2.31932807 0.99672145 -0.10312782 +Li 4.75268501 3.16845646 7.94024363 1.24929559 0.63366693 -0.78992414 +Li 3.69653277 2.11230427 5.77472265 0.95586538 0.96647328 -0.41392377 +Li 2.64038058 4.22460880 1.44368044 1.79424977 2.39842844 0.62196726 +Li 4.75268501 1.05615204 2.16552082 1.97714436 -0.74620718 -0.71988475 +16 +Lattice="6.33691335 -2.8e-07 -2.8e-07 0.0 6.33691335 -2.8e-07 0.0 0.0 8.66208431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.30211639404297 pbc="T T T" +Sc 2.20424303 1.78614334 2.14243047 0.00609569 0.41873997 -0.85539812 +Sc 0.00000000 3.69653277 1.44368058 -1.33871496 1.85618663 -0.54786128 +Sc 3.16845667 -0.00000014 4.33104201 2.43173099 -2.95945525 1.13366413 +Sc 2.11230443 2.64038049 7.94024377 -1.15625036 0.09371029 -0.90717906 +S 3.16845667 4.75268487 6.49656288 0.07144403 -1.22454858 0.81526601 +S 5.28076110 5.80883703 5.77472241 0.48981690 -0.08673424 -0.03554964 +S 5.80883726 5.80883700 -0.00000051 0.37351280 -0.83011812 1.16640937 +S 1.05615225 5.28076106 5.05288221 -1.40615845 0.24727762 0.27948833 +S 0.00000000 2.64038058 3.60920171 -0.01532680 -0.48847771 -0.65902364 +S 0.52807609 2.11230441 6.49656312 -0.57855189 0.34768075 0.59918284 +S 1.05615225 0.52807604 3.60920175 -2.53482604 -1.62334394 0.41589370 +S 4.75268501 4.75268480 2.88736099 -2.31932807 0.99672145 -0.10312782 +Li 4.75268501 3.16845646 7.94024363 1.24929559 0.63366693 -0.78992414 +Li 3.69653277 2.11230427 5.77472265 0.95586538 0.96647328 -0.41392377 +Li 2.64038058 4.22460880 1.44368044 1.79424977 2.39842844 0.62196726 +Li 4.75268501 1.05615204 2.16552082 1.97714436 -0.74620718 -0.71988475 +4 +Lattice="3.138815 -1.4e-07 -1.4e-07 0.0 3.138815 -1.4e-07 0.0 0.0 4.68444212" Properties=species:S:1:pos:R:3:forces:R:3 energy=5.0462188720703125 pbc="T T T" +Li 0.60795096 0.01245146 1.55365432 -2.19743061 3.02641082 -6.76899338 +S 2.38554284 1.47243756 2.41835928 -4.80608034 6.99003696 -14.62612820 +S 0.58757810 1.99531698 2.89109108 7.19866133 -1.42694330 12.09776115 +Sc 1.88328900 0.00000007 2.81066538 -0.19515191 -8.58950329 9.29736423 +4 +Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.202377319335938 pbc="T T T" +Li 0.22406092 2.05899772 1.42088022 0.52148652 -1.39567745 -3.97368550 +S 1.15940994 3.32283382 2.36078857 -10.48688316 10.87860775 5.50202370 +S 2.81162944 0.34439326 1.46264507 6.35035563 -8.30365276 -9.60471344 +Sc 2.26959879 1.89133241 2.26959898 3.61504292 -1.17927921 8.07637596 +4 +Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.88519859313965 pbc="T T T" +Li 0.67137021 1.91696299 0.93539823 -0.00079801 0.00114686 -0.00468083 +S 0.67039806 3.79322692 2.82023212 -0.01104248 -0.00922574 0.02177557 +S 2.56004302 0.00937094 0.93162964 0.00917966 0.01655336 -0.01806328 +Sc 2.56288784 1.89799636 2.82665285 0.00266023 -0.00847448 0.00096854 +4 +Lattice="3.78266465 -1.7e-07 -1.7e-07 0.0 3.78266465 -1.7e-07 0.0 0.0 3.78266465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.88519859313965 pbc="T T T" +Li 0.67137021 1.91696299 0.93539823 -0.00079801 0.00114686 -0.00468083 +S 0.67039806 3.79322692 2.82023212 -0.01104248 -0.00922574 0.02177557 +S 2.56004302 0.00937094 0.93162964 0.00917966 0.01655336 -0.01806328 +Sc 2.56288784 1.89799636 2.82665285 0.00266023 -0.00847448 0.00096854 +4 +Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.220907211303711 pbc="T T T" +Sc 3.09263570 3.27308904 1.62869505 2.59145069 -2.09515095 -6.49945736 +Li 1.34470337 1.78573630 3.39944760 4.13192654 7.08725452 0.67134303 +S 0.00595772 0.67895968 3.45467033 -6.17264795 -0.21016169 3.37443495 +S 1.86289283 0.00000007 3.32308423 -0.55072933 -4.78194427 2.45367932 +4 +Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.74176025390625 pbc="T T T" +Sc 2.87381290 3.61064971 1.29037944 -0.04571381 -0.18127809 -0.74999201 +Li 1.78576866 1.67378327 3.50752076 -0.02609336 1.18212581 0.26243415 +S -0.08363972 0.66196437 3.46844247 0.41845077 2.04409790 0.20444006 +S 1.73024778 -0.20861225 3.53955455 -0.34664384 -3.04494524 0.28311768 +4 +Lattice="3.72578566 -1.6e-07 -1.6e-07 0.0 3.72578566 -1.6e-07 0.0 0.0 5.53847358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.74176025390625 pbc="T T T" +Sc 2.87381290 3.61064971 1.29037944 -0.04571381 -0.18127809 -0.74999201 +Li 1.78576866 1.67378327 3.50752076 -0.02609336 1.18212581 0.26243415 +S -0.08363972 0.66196437 3.46844247 0.41845077 2.04409790 0.20444006 +S 1.73024778 -0.20861225 3.53955455 -0.34664384 -3.04494524 0.28311768 +4 +Lattice="4.15765189 0.89162264 1.17012429 0.0 4.25218299 1.17012429 0.0 0.0 4.41024387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.17266845703125 pbc="T T T" +Sc 2.01883115 2.08117615 2.02450769 4.44688988 0.56277531 0.24559885 +Li 0.68164462 4.25945935 1.97660253 -1.13594174 -0.00168949 -1.30454290 +S 0.12703414 1.12939879 2.58249192 -2.28021955 0.77382815 0.33670950 +S 2.91035632 4.45110054 1.87219886 -1.03072929 -1.33491361 0.72223461 +4 +Lattice="4.15765189 0.89162264 1.17012429 0.0 4.25218299 1.17012429 0.0 0.0 4.41024387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.76369285583496 pbc="T T T" +Sc 2.53497042 2.09125337 2.13159081 0.14685833 -0.14371696 0.01173498 +Li 0.40121104 3.80927836 2.07865823 -0.03395447 0.04341562 -0.00946429 +S 0.22025755 1.54944521 2.60295410 -0.07797089 0.01261801 0.15042530 +S 2.58142723 4.47115788 1.64259787 -0.03493309 0.08768328 -0.15269586 +4 +Lattice="4.34866527 0.44546354 0.61684214 -0.47553895 4.34600945 0.62119657 -0.38023982 -0.47412068 4.05217284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.527828216552734 pbc="T T T" +Sc 2.33689995 1.79454105 1.49730772 0.04392085 -0.03453761 -0.00160917 +Li -0.09159921 3.75803206 1.50027593 -0.02798075 0.02214938 0.00068753 +S 0.02536749 1.43918669 2.25787411 -0.00666650 0.00813705 0.07359776 +S 1.81882596 3.65624808 4.79228996 -0.00927357 0.00425120 -0.07267611 +4 +Lattice="3.92294988 1.19018565 1.83791055 0.0 4.09952164 1.83791055 0.0 0.0 4.49265989" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.332136154174805 pbc="T T T" +Sc 3.79346048 2.01727229 4.30290311 1.35222650 1.09698796 8.55907917 +Li 1.59490521 3.00240070 2.60056472 -1.34329772 -0.25454652 -0.53117788 +S 3.32280096 1.01764109 2.70107216 -2.11068654 -4.39044666 -4.78032064 +S 3.53065489 3.53088007 2.75686582 2.10175753 3.54800558 -3.24758220 +4 +Lattice="3.92294988 1.19018565 1.83791055 0.0 4.09952164 1.83791055 0.0 0.0 4.49265989" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.3124942779541 pbc="T T T" +Sc 3.73917015 1.87898420 4.77750867 -0.02675973 0.00830380 0.02811178 +Li 1.84110519 3.29324193 2.54272055 -0.10396546 0.07737899 -0.00456991 +S 2.36542466 0.89881437 2.69176855 0.10586791 0.02581605 -0.05872118 +S 4.29612151 3.49715364 2.34940802 0.02485734 -0.11149883 0.03517931 +4 +Lattice="3.80030269 1.14916808 1.76077463 -0.00346403 3.97035851 1.76136261 0.00071259 4.639e-05 4.34353468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.368812561035156 pbc="T T T" +Sc 3.43978731 1.96114199 4.59836172 -0.00046799 0.00015757 -0.00020186 +Li 1.53781103 3.37165930 2.42677042 0.00215871 -0.00099330 -0.00040490 +S 2.45931594 0.64086570 2.56942438 0.10429662 0.14197935 0.21776196 +S 0.61827660 2.13300307 4.86676735 -0.10598744 -0.14114359 -0.21715520 +4 +Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.016656875610352 pbc="T T T" +Sc 3.79825218 0.16360163 2.64532138 -4.52740431 0.86895365 5.62600327 +Li 1.15153722 1.80977273 1.83003366 6.30509090 -2.33604908 -3.45747018 +S 3.61157040 2.14923983 2.21942817 -7.35166883 1.00020123 -0.71599245 +S 1.61909156 3.72289798 2.26410933 5.57398272 0.46689424 -1.45254135 +4 +Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.63416290283203 pbc="T T T" +Sc 3.56248351 -0.10057526 3.66168661 0.21814519 0.16793105 0.50227392 +Li 1.54058148 2.01042718 1.06363641 -0.03884585 -0.02029218 -0.07036412 +S 3.58201809 1.87806784 2.11771613 -0.24815391 0.04823250 -0.20612505 +S 1.49536827 4.05759242 2.11585343 0.06885438 -0.19587144 -0.22578491 +4 +Lattice="4.04772889 -0.18984353 -0.18152932 0.0 4.0521784 -0.18152932 0.0 0.0 4.05624243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.63416290283203 pbc="T T T" +Sc 3.56248351 -0.10057526 3.66168661 0.21814519 0.16793105 0.50227392 +Li 1.54058148 2.01042718 1.06363641 -0.03884585 -0.02029218 -0.07036412 +S 3.58201809 1.87806784 2.11771613 -0.24815391 0.04823250 -0.20612505 +S 1.49536827 4.05759242 2.11585343 0.06885438 -0.19587144 -0.22578491 +4 +Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.87859344482422 pbc="T T T" +Sc 0.68096426 1.42965861 0.15618802 0.53800839 -1.84831560 -1.27100563 +Li 1.63431931 2.57825890 1.88412888 0.32908273 3.70137310 0.92739338 +S 1.23793509 0.67878833 2.32854924 -0.29043555 -0.60636222 1.60264254 +S 0.00000000 4.28761313 2.17038252 -0.57665610 -1.24669528 -1.25903082 +4 +Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.65363121032715 pbc="T T T" +Sc 0.82497922 0.97390762 0.23455581 -0.06707066 -0.19694066 0.37308222 +Li 1.91904354 3.35689179 2.26783567 0.07431778 0.07036803 -0.02662621 +S 1.09522807 0.93345880 2.53162072 -0.03220034 -0.00423711 -0.20094088 +S -0.28603220 3.71006081 1.50523643 0.02495325 0.13080974 -0.14551529 +4 +Lattice="2.69318383 -0.19895051 -1.55520669 0.0 5.35951641 0.99562883 0.0 0.0 4.57959818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.65363121032715 pbc="T T T" +Sc 0.82497922 0.97390762 0.23455581 -0.06707066 -0.19694066 0.37308222 +Li 1.91904354 3.35689179 2.26783567 0.07431778 0.07036803 -0.02662621 +S 1.09522807 0.93345880 2.53162072 -0.03220034 -0.00423711 -0.20094088 +S -0.28603220 3.71006081 1.50523643 0.02495325 0.13080974 -0.14551529 +16 +Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.50640106201172 pbc="T T T" +Sc 6.54717195 3.47432421 0.88791828 0.99877042 -0.47614241 1.52574444 +Sc 4.68871871 4.72800605 5.94021928 -0.50953889 1.09284759 -1.20192242 +Sc 5.27480852 1.80234534 2.98983703 2.72578502 1.96760106 1.15649867 +Sc 2.34435932 6.46677472 6.52141848 1.41949666 0.70883310 2.95682526 +S 3.51653902 4.13211474 3.58089983 1.79842615 0.01782575 1.93101954 +S 1.75826951 4.70355348 1.81264319 -0.93337953 0.54807860 -2.44204903 +S 0.58608981 2.93544174 2.96024600 -1.34307027 1.01119018 0.24633303 +S 0.00000000 0.00000000 2.93065497 -0.08675358 -0.28476411 -0.06421226 +S 1.75826951 0.60078176 4.70877529 -1.42272818 0.66413289 -0.62852329 +S 4.68871871 0.03912411 6.48689561 0.85981822 0.49613959 -0.74186742 +S 4.10262883 0.03423359 2.37904680 -2.51190472 -1.03548765 -0.42234504 +S 2.93044920 1.78278329 2.97010968 -0.22201359 -1.95485795 -1.21146286 +Li 0.00000000 5.86110238 0.04931838 -1.27180219 1.41826129 0.78807980 +Li 3.51653902 2.37378402 5.32449729 -0.38652498 -1.63375926 0.21493492 +Li 1.75826951 4.11744320 5.91062825 -0.26370114 -1.19095170 -0.68876976 +Li 6.44698822 2.98434687 5.35408832 1.14912081 -1.34894669 -1.41828322 +16 +Lattice="7.32097394 0.13316223 -0.06976934 0.05243365 7.62316109 0.5807915 -0.13523044 0.48659317 7.21055191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.15983581542969 pbc="T T T" +Sc 7.73966531 4.06980062 1.58043759 0.00983190 -0.15120789 0.21068679 +Sc 5.23965330 5.61359430 6.21623585 0.29532683 0.63964057 0.24098963 +Sc 5.66351365 1.34247079 3.33812718 0.09078865 0.25516027 0.45207077 +Sc 2.80605561 7.85011351 7.86972898 0.13689938 0.28451881 0.10430987 +S 3.69575586 4.44532792 5.08667287 -0.41537178 0.12121284 -0.25366586 +S 2.27491070 5.07376234 0.69792364 0.31401166 -0.13797422 -0.15756647 +S -0.64630601 3.57762249 3.71981598 0.10235693 0.14232326 0.27157140 +S -0.09721406 -0.14789854 2.31587869 0.42548263 -0.50511348 -0.17918542 +S 1.19407332 1.37240165 5.97002069 0.07707462 0.03200644 0.00789834 +S 4.87094103 0.46553419 5.78780408 -0.05861355 -0.06704777 -0.12468970 +S 3.56817692 0.34672674 2.34946283 0.01426616 -0.36346596 0.22393346 +S 3.42892150 2.40091872 2.71347520 -0.43293202 -0.02425651 -0.63628787 +Li -0.29667460 7.57762485 0.65579956 -0.12261174 -0.02923284 -0.00081939 +Li 3.16065042 2.22194163 5.06618561 -0.09312712 -0.05619254 -0.15419383 +Li 1.60541758 5.21614400 5.57137712 -0.21876299 0.16784182 -0.11630809 +Li 6.94009024 3.11560796 5.84609171 -0.12461955 -0.30821282 0.11125658 +16 +Lattice="7.32097394 0.13316223 -0.06976934 0.05243365 7.62316109 0.5807915 -0.13523044 0.48659317 7.21055191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.15983581542969 pbc="T T T" +Sc 7.73966531 4.06980062 1.58043759 0.00983190 -0.15120789 0.21068679 +Sc 5.23965330 5.61359430 6.21623585 0.29532683 0.63964057 0.24098963 +Sc 5.66351365 1.34247079 3.33812718 0.09078865 0.25516027 0.45207077 +Sc 2.80605561 7.85011351 7.86972898 0.13689938 0.28451881 0.10430987 +S 3.69575586 4.44532792 5.08667287 -0.41537178 0.12121284 -0.25366586 +S 2.27491070 5.07376234 0.69792364 0.31401166 -0.13797422 -0.15756647 +S -0.64630601 3.57762249 3.71981598 0.10235693 0.14232326 0.27157140 +S -0.09721406 -0.14789854 2.31587869 0.42548263 -0.50511348 -0.17918542 +S 1.19407332 1.37240165 5.97002069 0.07707462 0.03200644 0.00789834 +S 4.87094103 0.46553419 5.78780408 -0.05861355 -0.06704777 -0.12468970 +S 3.56817692 0.34672674 2.34946283 0.01426616 -0.36346596 0.22393346 +S 3.42892150 2.40091872 2.71347520 -0.43293202 -0.02425651 -0.63628787 +Li -0.29667460 7.57762485 0.65579956 -0.12261174 -0.02923284 -0.00081939 +Li 3.16065042 2.22194163 5.06618561 -0.09312712 -0.05619254 -0.15419383 +Li 1.60541758 5.21614400 5.57137712 -0.21876299 0.16784182 -0.11630809 +Li 6.94009024 3.11560796 5.84609171 -0.12461955 -0.30821282 0.11125658 +16 +Lattice="8.54562925 -5.19152501 -3.73953786 0.0 8.41041752 -2.18192177 0.0 0.0 5.13371813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.21479797363281 pbc="T T T" +Sc 1.71857236 -0.17912329 2.25946195 1.00483334 0.25852352 0.96718276 +Sc 1.42427157 1.23735019 -0.31311706 2.27442980 4.03345156 -0.69052744 +Sc 2.84854305 5.97904110 -1.53536821 -0.76423728 0.78556979 0.26600826 +Sc 4.27281462 -2.59576251 -1.86976893 -1.23437810 6.04439449 -2.04986477 +S 0.00000000 2.10260438 2.87699833 2.16905308 -1.67137051 0.34267086 +S 6.40922194 -1.79103938 -2.49451413 0.87155753 1.75558031 -1.46152687 +S 7.12135768 -0.82193016 0.25268281 -0.23629506 0.22650051 0.51706165 +S 7.12135768 0.57980603 -2.25001999 0.76568019 -0.45578688 0.60534149 +S 5.69708620 2.14592835 0.75826853 0.26692015 0.78895420 -1.48922181 +S 5.69708620 2.84679645 -1.56260751 1.16734803 -1.03565013 2.52798367 +S 3.56067888 4.14467770 -2.76677229 -3.32320428 -2.26030278 1.55986619 +S 5.69708620 4.24853273 -3.63750051 3.27543402 -3.61904693 -0.26750103 +Li 0.71213574 7.27692235 -2.31172311 0.84838891 -5.79327250 -1.24954891 +Li 3.56067888 3.44380960 -0.01808642 0.23442397 -1.00009763 -0.41135848 +Li 7.83349351 2.95065148 -2.86114562 -1.40833688 -0.26725593 -0.72252023 +Li 0.00000000 0.00000000 0.00000000 -5.91161633 2.20980763 1.55595422 +16 +Lattice="8.54562925 -5.19152501 -3.73953786 0.0 8.41041752 -2.18192177 0.0 0.0 5.13371813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.21479797363281 pbc="T T T" +Sc 1.71857236 -0.17912329 2.25946195 1.00483334 0.25852352 0.96718276 +Sc 1.42427157 1.23735019 -0.31311706 2.27442980 4.03345156 -0.69052744 +Sc 2.84854305 5.97904110 -1.53536821 -0.76423728 0.78556979 0.26600826 +Sc 4.27281462 -2.59576251 -1.86976893 -1.23437810 6.04439449 -2.04986477 +S 0.00000000 2.10260438 2.87699833 2.16905308 -1.67137051 0.34267086 +S 6.40922194 -1.79103938 -2.49451413 0.87155753 1.75558031 -1.46152687 +S 7.12135768 -0.82193016 0.25268281 -0.23629506 0.22650051 0.51706165 +S 7.12135768 0.57980603 -2.25001999 0.76568019 -0.45578688 0.60534149 +S 5.69708620 2.14592835 0.75826853 0.26692015 0.78895420 -1.48922181 +S 5.69708620 2.84679645 -1.56260751 1.16734803 -1.03565013 2.52798367 +S 3.56067888 4.14467770 -2.76677229 -3.32320428 -2.26030278 1.55986619 +S 5.69708620 4.24853273 -3.63750051 3.27543402 -3.61904693 -0.26750103 +Li 0.71213574 7.27692235 -2.31172311 0.84838891 -5.79327250 -1.24954891 +Li 3.56067888 3.44380960 -0.01808642 0.23442397 -1.00009763 -0.41135848 +Li 7.83349351 2.95065148 -2.86114562 -1.40833688 -0.26725593 -0.72252023 +Li 0.00000000 0.00000000 0.00000000 -5.91161633 2.20980763 1.55595422 +4 +Lattice="3.61039271 0.0 0.0 -1.80519635 3.1266918 0.0 0.0 0.0 6.13539242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.349407196044922 pbc="T T T" +Sc -0.00000001 2.08446127 3.06769621 -0.00000119 -0.00000158 -0.00000212 +S 0.00000000 0.00000000 4.56060045 -0.00000058 0.00000096 0.15353751 +S 1.80519627 1.04223053 1.57479197 0.00000151 0.00000090 -0.15353619 +Li -0.00000001 2.08446127 0.00000000 0.00000028 -0.00000027 0.00000077 +4 +Lattice="3.61039271 0.0 0.0 -1.80519635 3.1266918 0.0 0.0 0.0 6.13539242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.349407196044922 pbc="T T T" +Sc -0.00000001 2.08446127 3.06769621 -0.00000119 -0.00000158 -0.00000212 +S 0.00000000 0.00000000 4.56060045 -0.00000058 0.00000096 0.15353751 +S 1.80519627 1.04223053 1.57479197 0.00000151 0.00000090 -0.15353619 +Li -0.00000001 2.08446127 0.00000000 0.00000028 -0.00000027 0.00000077 +16 +Lattice="8.38844957 3.09263333 2.04157685 0.0 9.27059 -1.63734393 0.0 0.0 4.30146631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.327392578125 pbc="T T T" +Sc 0.98092491 7.22856721 0.26100288 0.19654442 -1.35290897 0.14189088 +Sc 6.99037461 2.57719443 4.92741377 -0.57546055 1.05546725 -0.60642123 +Sc 3.49518735 7.46899060 2.98519413 0.57092249 3.03663039 -1.12610865 +Sc 4.89326222 2.57658523 2.84675214 -1.18789995 -0.18931060 0.68641657 +S 6.99037461 7.21248943 4.82565287 -0.05033842 1.18533897 0.18686470 +S 5.59229974 6.69705056 3.05156794 1.39153445 -2.15232468 -0.82295394 +S 0.00000000 3.09019664 0.88804078 0.07410967 -0.86823750 -1.40764022 +S 2.09711239 2.31825670 2.74669222 6.28565168 -5.10871267 -0.83166629 +S 4.19422479 3.09141503 0.74789776 0.22205654 1.12404990 -0.89916348 +S 0.69903744 3.34791607 3.20890534 -3.99489260 3.90536213 2.79340839 +S 2.09711239 6.18100247 2.06446559 -2.56856894 -2.81623435 -0.53371114 +S 4.89326222 7.98442946 0.45781271 -0.49834564 1.89897764 2.66242385 +Li 0.69903744 8.75576030 2.61224359 0.68702555 1.33056903 -0.04826747 +Li 6.99037461 10.30268607 1.05377183 -0.13671394 -2.18656564 -0.35873941 +Li 5.59229974 5.15195220 0.81526994 -0.23463452 0.46962535 0.18006934 +Li 2.79614983 1.03087777 0.68052561 -0.18099049 0.66827387 -0.01640127 +16 +Lattice="8.85109222 3.48478671 2.37514015 0.00872922 10.55378102 -1.91958213 0.19766571 -0.11554777 4.43593863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.72418212890625 pbc="T T T" +Sc 1.13823881 7.89371238 0.41081574 0.10344459 -0.48065943 0.18740344 +Sc 7.48604258 2.75856545 5.01406519 -0.42082855 0.47539279 0.08230513 +Sc 4.07736982 8.57214482 2.89499798 0.56542975 -0.08960346 -0.21300486 +Sc 4.65977205 2.91893647 3.09454733 -0.35807791 0.11137793 -0.11585111 +S 6.74118105 7.91894992 5.23669301 1.08261108 0.79425144 0.35262108 +S 6.25813606 7.44491482 3.02021687 -0.47003609 -1.04325557 -0.13403830 +S 0.42120671 3.64403535 0.46039357 0.73958838 -0.13425340 -0.32293907 +S 2.55351319 1.70535099 2.91072164 -0.43461809 -0.23291276 0.24216485 +S 5.02742716 3.92214412 0.89415234 -0.12934670 -0.00019759 0.07874709 +S 1.97468419 3.76244041 3.41476381 0.50169623 -0.36893845 0.19958635 +S 2.13873514 7.09874075 2.55233896 -0.13406023 0.03603464 0.06010840 +S 4.59150535 9.62178336 0.73228506 -0.92797393 1.37290204 -0.06529690 +Li 0.89639051 9.95279255 2.77026981 0.19086421 0.28748021 -0.11414538 +Li 7.25291096 11.20626547 0.82061895 -0.12736081 -0.79311335 -0.07741641 +Li 5.65979314 6.04704488 0.65757012 -0.15320443 -0.12700097 -0.20016448 +Li 2.86168553 1.22998287 0.67761359 -0.02812736 0.19249634 0.03992011 +16 +Lattice="8.85109222 3.48478671 2.37514015 0.00872922 10.55378102 -1.91958213 0.19766571 -0.11554777 4.43593863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.72418212890625 pbc="T T T" +Sc 1.13823881 7.89371238 0.41081574 0.10344459 -0.48065943 0.18740344 +Sc 7.48604258 2.75856545 5.01406519 -0.42082855 0.47539279 0.08230513 +Sc 4.07736982 8.57214482 2.89499798 0.56542975 -0.08960346 -0.21300486 +Sc 4.65977205 2.91893647 3.09454733 -0.35807791 0.11137793 -0.11585111 +S 6.74118105 7.91894992 5.23669301 1.08261108 0.79425144 0.35262108 +S 6.25813606 7.44491482 3.02021687 -0.47003609 -1.04325557 -0.13403830 +S 0.42120671 3.64403535 0.46039357 0.73958838 -0.13425340 -0.32293907 +S 2.55351319 1.70535099 2.91072164 -0.43461809 -0.23291276 0.24216485 +S 5.02742716 3.92214412 0.89415234 -0.12934670 -0.00019759 0.07874709 +S 1.97468419 3.76244041 3.41476381 0.50169623 -0.36893845 0.19958635 +S 2.13873514 7.09874075 2.55233896 -0.13406023 0.03603464 0.06010840 +S 4.59150535 9.62178336 0.73228506 -0.92797393 1.37290204 -0.06529690 +Li 0.89639051 9.95279255 2.77026981 0.19086421 0.28748021 -0.11414538 +Li 7.25291096 11.20626547 0.82061895 -0.12736081 -0.79311335 -0.07741641 +Li 5.65979314 6.04704488 0.65757012 -0.15320443 -0.12700097 -0.20016448 +Li 2.86168553 1.22998287 0.67761359 -0.02812736 0.19249634 0.03992011 +16 +Lattice="7.25614315 -3.2e-07 -3.2e-07 0.0 7.25614315 -3.2e-07 0.0 0.0 7.25614315" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.59709167480469 pbc="T T T" +Sc 2.17881785 6.69756864 2.74669186 -1.78959906 -0.85778880 -0.61903918 +Sc 3.02339300 4.23275001 4.23274983 1.79414678 -1.97037768 -2.25428367 +Sc 0.00000000 1.20935722 3.62807152 -0.55807221 0.78240174 0.17337181 +Sc 3.02339300 1.81403565 1.20935700 -1.24324024 2.57954478 0.13605461 +S 0.60467857 1.20935719 1.20935714 1.18581152 -0.21244854 1.00407171 +S 6.65146458 2.41871407 6.04678553 -0.25638115 -0.37852657 -0.90405512 +S 5.44210736 4.83742855 4.83742834 -1.49044728 0.77490556 -1.03520131 +S 6.04678593 4.23274988 -0.00000045 0.88706213 -0.70503491 1.39973378 +S 4.23275015 5.44210718 6.65146415 0.57364553 -1.04313815 -1.14873970 +S 4.23275015 -0.00000019 1.20935703 0.53714383 -0.69935739 1.05569482 +S 6.65146458 6.04678564 3.02339244 1.12512374 0.70752800 -0.03043938 +S 1.81403579 5.44210728 5.44210704 -2.29607248 2.56874466 0.81817228 +Li 4.23275015 3.02339282 6.04678561 0.97339946 -0.80558962 0.56784099 +Li 0.60467857 4.23275012 1.81403557 -0.48688936 -0.46285620 -0.41648543 +Li 6.04678593 -0.00000027 6.04678567 0.16037548 -0.33204845 0.89086336 +Li 4.23275015 -0.00000019 4.23274996 0.88399285 0.05404112 0.36244017 +16 +Lattice="7.86328924 0.42492897 0.13683058 0.34503928 7.84621497 -0.27250835 0.1332709 -0.29303604 7.98518872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.95750427246094 pbc="T T T" +Sc 1.94981171 6.67245638 2.46915798 -0.24983817 -0.70431322 -0.75038815 +Sc 3.93639134 4.61722237 3.93472948 0.64210045 -0.32063872 0.16237962 +Sc 0.23023765 1.06814062 4.19111936 -0.36105639 0.61843437 0.91243327 +Sc 3.15301036 1.80433507 2.20434077 0.87063932 -0.00617720 -0.05514564 +S 0.83547334 2.11637385 2.03554834 -0.19071132 -0.12644301 -0.10987668 +S 7.40013384 1.94692329 6.54039752 0.11845706 -0.16158141 -0.12088427 +S 5.98909341 5.56667757 4.84000115 -0.30002746 -0.31587374 0.47313774 +S 7.12274083 5.98769194 -0.06478878 0.28625757 0.01039726 0.05119655 +S 5.40239027 5.76460232 6.90359089 -0.15399888 -0.00832012 -0.72532254 +S 3.87963558 -0.49948494 2.17654294 -0.43294531 0.17953275 0.19408861 +S 7.47996240 7.49798970 2.89735149 0.04336169 0.04252693 -0.00079282 +S 2.36814879 6.15883815 4.83940877 -0.24402541 0.32099122 -0.02655968 +Li 6.26402455 3.65237788 7.33952173 -0.24411350 -0.21068823 -0.01553411 +Li 0.39808204 4.13328529 1.17990528 -0.12194481 0.27792239 -0.13791780 +Li 6.92671238 -0.06767595 7.35989326 -0.00363484 0.12588993 -0.03996614 +Li 4.11070235 -0.34772441 4.59935631 0.34148020 0.27834082 0.18915190 +16 +Lattice="7.86328924 0.42492897 0.13683058 0.34503928 7.84621497 -0.27250835 0.1332709 -0.29303604 7.98518872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.95750427246094 pbc="T T T" +Sc 1.94981171 6.67245638 2.46915798 -0.24983817 -0.70431322 -0.75038815 +Sc 3.93639134 4.61722237 3.93472948 0.64210045 -0.32063872 0.16237962 +Sc 0.23023765 1.06814062 4.19111936 -0.36105639 0.61843437 0.91243327 +Sc 3.15301036 1.80433507 2.20434077 0.87063932 -0.00617720 -0.05514564 +S 0.83547334 2.11637385 2.03554834 -0.19071132 -0.12644301 -0.10987668 +S 7.40013384 1.94692329 6.54039752 0.11845706 -0.16158141 -0.12088427 +S 5.98909341 5.56667757 4.84000115 -0.30002746 -0.31587374 0.47313774 +S 7.12274083 5.98769194 -0.06478878 0.28625757 0.01039726 0.05119655 +S 5.40239027 5.76460232 6.90359089 -0.15399888 -0.00832012 -0.72532254 +S 3.87963558 -0.49948494 2.17654294 -0.43294531 0.17953275 0.19408861 +S 7.47996240 7.49798970 2.89735149 0.04336169 0.04252693 -0.00079282 +S 2.36814879 6.15883815 4.83940877 -0.24402541 0.32099122 -0.02655968 +Li 6.26402455 3.65237788 7.33952173 -0.24411350 -0.21068823 -0.01553411 +Li 0.39808204 4.13328529 1.17990528 -0.12194481 0.27792239 -0.13791780 +Li 6.92671238 -0.06767595 7.35989326 -0.00363484 0.12588993 -0.03996614 +Li 4.11070235 -0.34772441 4.59935631 0.34148020 0.27834082 0.18915190 +16 +Lattice="5.91315737 -4.44146735 -2.99365985 0.0 7.39540819 -2.99365985 0.0 0.0 7.97834955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.549293518066406 pbc="T T T" +Sc 0.58111406 5.21431373 1.60106005 14.90144920 21.18745041 16.37719154 +Sc 2.46381559 3.69594473 -0.16829083 2.25683069 -2.57998848 -0.07907651 +Sc 3.44934178 -1.35828788 4.40337971 0.08020884 0.27820492 0.88145941 +Sc 0.00000000 4.31398809 -1.74630157 -1.28074074 1.51790869 -3.91103554 +S 4.43486803 -2.09853246 1.90984901 -1.03485155 -0.76304388 3.11198974 +S 5.42039428 -0.37364099 0.41301908 1.88809967 1.26623595 1.31213427 +S 0.00000000 6.77912420 4.56929891 1.15367842 -0.64355218 0.89126354 +S 4.43486803 1.59917164 -0.91670579 -2.77770567 1.73702443 -0.28593367 +S 5.42039428 -2.83877703 0.08118081 0.58265805 -2.30723524 -0.75879449 +S 3.94210493 3.20186189 -3.82562734 0.44659966 -0.53871566 0.54633999 +S 3.94210493 -1.72841019 -1.16499161 -1.10122716 1.08970368 -2.36084127 +S 2.95657869 1.47697042 0.99551493 -0.92265105 0.63601303 -0.46148309 +Li 0.00000000 4.31398809 0.91314825 -14.70292568 -21.79730606 -15.47056293 +Li 0.00000000 1.84885205 -0.74841496 0.51979029 -1.82565439 0.61322421 +Li 1.47828934 -1.11036684 1.91103486 0.44058529 1.97751760 -0.52308547 +Li 1.47828934 0.73848521 4.48693224 -0.44979951 0.76543868 0.11721180 +16 +Lattice="5.91315737 -4.44146735 -2.99365985 0.0 7.39540819 -2.99365985 0.0 0.0 7.97834955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.549293518066406 pbc="T T T" +Sc 0.58111406 5.21431373 1.60106005 14.90144920 21.18745041 16.37719154 +Sc 2.46381559 3.69594473 -0.16829083 2.25683069 -2.57998848 -0.07907651 +Sc 3.44934178 -1.35828788 4.40337971 0.08020884 0.27820492 0.88145941 +Sc 0.00000000 4.31398809 -1.74630157 -1.28074074 1.51790869 -3.91103554 +S 4.43486803 -2.09853246 1.90984901 -1.03485155 -0.76304388 3.11198974 +S 5.42039428 -0.37364099 0.41301908 1.88809967 1.26623595 1.31213427 +S 0.00000000 6.77912420 4.56929891 1.15367842 -0.64355218 0.89126354 +S 4.43486803 1.59917164 -0.91670579 -2.77770567 1.73702443 -0.28593367 +S 5.42039428 -2.83877703 0.08118081 0.58265805 -2.30723524 -0.75879449 +S 3.94210493 3.20186189 -3.82562734 0.44659966 -0.53871566 0.54633999 +S 3.94210493 -1.72841019 -1.16499161 -1.10122716 1.08970368 -2.36084127 +S 2.95657869 1.47697042 0.99551493 -0.92265105 0.63601303 -0.46148309 +Li 0.00000000 4.31398809 0.91314825 -14.70292568 -21.79730606 -15.47056293 +Li 0.00000000 1.84885205 -0.74841496 0.51979029 -1.82565439 0.61322421 +Li 1.47828934 -1.11036684 1.91103486 0.44058529 1.97751760 -0.52308547 +Li 1.47828934 0.73848521 4.48693224 -0.44979951 0.76543868 0.11721180 +16 +Lattice="5.92321364 -3.41976945 -3e-07 0.0 6.8395382 -3e-07 0.0 0.0 9.44172884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.2442398071289 pbc="T T T" +Sc 0.34465770 2.06583988 2.22496207 -2.01745534 -0.97917980 0.81841993 +Sc 1.97440453 -0.00000008 0.78681056 1.68131351 -2.03011656 -0.23057711 +Sc 1.97440453 2.27984596 4.72086417 0.87274170 0.59037668 3.50744534 +Sc 5.42961252 3.13478803 8.65491758 -3.21320200 -2.85260487 -0.83302331 +S 4.44241023 1.99486507 6.29448550 -1.30497205 1.09971845 0.83619726 +S 0.00000000 2.84980761 6.29448580 -0.28444684 -1.99974680 1.07889128 +S 4.44241023 -1.99486559 7.08129638 1.58868074 0.88606811 0.05953762 +S 1.48080341 4.84467278 8.65491781 -0.27361643 0.28486282 0.85536504 +S 1.97440453 4.55969201 6.29448557 0.21952809 -0.47588640 -0.01394641 +S 0.00000000 3.98973059 3.93405354 2.16860461 -0.78630853 -1.18307459 +S 4.44241023 -0.28498104 1.57362118 -2.72119164 0.63651246 -2.25781536 +S 2.96160682 -0.00000018 4.72086419 -1.77102733 1.13216472 -0.47869661 +Li 2.96160682 1.70988437 2.36043191 2.86312389 -0.39890188 0.28552511 +Li 0.49360112 1.99486527 8.65491801 0.14165673 2.93517756 -0.55326653 +Li 1.48080341 0.28498069 7.08129650 1.44613957 -0.42787895 -1.62124228 +Li 1.97440453 3.98973051 2.36043189 0.60412323 2.38574266 -0.26973972 +16 +Lattice="5.92321364 -3.41976945 -3e-07 0.0 6.8395382 -3e-07 0.0 0.0 9.44172884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.2442398071289 pbc="T T T" +Sc 0.34465770 2.06583988 2.22496207 -2.01745534 -0.97917980 0.81841993 +Sc 1.97440453 -0.00000008 0.78681056 1.68131351 -2.03011656 -0.23057711 +Sc 1.97440453 2.27984596 4.72086417 0.87274170 0.59037668 3.50744534 +Sc 5.42961252 3.13478803 8.65491758 -3.21320200 -2.85260487 -0.83302331 +S 4.44241023 1.99486507 6.29448550 -1.30497205 1.09971845 0.83619726 +S 0.00000000 2.84980761 6.29448580 -0.28444684 -1.99974680 1.07889128 +S 4.44241023 -1.99486559 7.08129638 1.58868074 0.88606811 0.05953762 +S 1.48080341 4.84467278 8.65491781 -0.27361643 0.28486282 0.85536504 +S 1.97440453 4.55969201 6.29448557 0.21952809 -0.47588640 -0.01394641 +S 0.00000000 3.98973059 3.93405354 2.16860461 -0.78630853 -1.18307459 +S 4.44241023 -0.28498104 1.57362118 -2.72119164 0.63651246 -2.25781536 +S 2.96160682 -0.00000018 4.72086419 -1.77102733 1.13216472 -0.47869661 +Li 2.96160682 1.70988437 2.36043191 2.86312389 -0.39890188 0.28552511 +Li 0.49360112 1.99486527 8.65491801 0.14165673 2.93517756 -0.55326653 +Li 1.48080341 0.28498069 7.08129650 1.44613957 -0.42787895 -1.62124228 +Li 1.97440453 3.98973051 2.36043189 0.60412323 2.38574266 -0.26973972 +4 +Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.490409851074219 pbc="T T T" +Li 3.70260865 0.97814368 3.54031319 0.57520223 1.45678413 3.68398213 +S 2.83129698 1.59744919 1.85172928 -0.90941429 -1.80238533 -0.79853833 +S 1.98594669 3.75688558 1.45349557 -5.91931152 1.22250485 -6.82935047 +Sc 0.00000000 3.01178750 2.13432288 6.25352287 -0.87690341 3.94390535 +4 +Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.18567657470703 pbc="T T T" +Li 4.00554633 1.54542403 4.20086093 0.00308579 0.04827305 -0.04013084 +S 2.67585595 1.47144565 2.19452414 -0.81315291 0.04237030 -0.08182788 +S 1.58500161 3.25729766 0.35528471 0.81067777 0.08728287 -0.03926510 +Sc 0.25344846 3.07009857 2.22919114 -0.00061061 -0.17792583 0.16122366 +4 +Lattice="3.7540756 0.28309253 0.30712774 0.0 3.76473438 0.30712774 0.0 0.0 3.77724138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.18567657470703 pbc="T T T" +Li 4.00554633 1.54542403 4.20086093 0.00308579 0.04827305 -0.04013084 +S 2.67585595 1.47144565 2.19452414 -0.81315291 0.04237030 -0.08182788 +S 1.58500161 3.25729766 0.35528471 0.81067777 0.08728287 -0.03926510 +Sc 0.25344846 3.07009857 2.22919114 -0.00061061 -0.17792583 0.16122366 +4 +Lattice="2.57963675 -1.48935418 -1.3e-07 0.0 2.97870805 -1.3e-07 0.0 0.0 6.12121677" Properties=species:S:1:pos:R:3:forces:R:3 energy=21.59967803955078 pbc="T T T" +Li 1.64802085 -0.30897711 0.79851103 -1.06161451 0.47300524 -0.35088769 +S 2.31663953 -1.21830028 2.37856380 -1.98233747 -170.70072937 7.92134666 +S 0.30613821 0.78449903 3.70876610 3.77656412 4.92951918 7.76854515 +Sc 2.32167308 1.04254795 2.44848710 -0.73261291 165.29821777 -15.33900452 +4 +Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.52288818359375 pbc="T T T" +Li 2.06526812 1.80926516 0.37965024 -1.70961142 -0.35771289 -2.92108512 +S 3.27977082 1.89353104 1.98924470 0.05315411 -2.29850769 4.94657040 +S 1.33636908 3.20946115 1.75909139 1.91309130 -0.47742796 6.14150333 +Sc 3.12455084 0.00000011 1.42488612 -0.25663182 3.13364792 -8.16698837 +4 +Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.496906280517578 pbc="T T T" +Li 1.62154291 1.72862835 0.08304984 0.07885066 -0.00250459 -0.32158023 +S 3.41506964 1.72748909 1.93672018 0.20548669 0.00911542 0.92406893 +S 1.58125794 3.66187132 2.74951760 -0.15546642 -0.00717383 -0.60449302 +Sc 3.18808834 -0.20573134 0.78358479 -0.12887062 0.00056321 0.00200400 +4 +Lattice="3.47172316 -1.4e-07 0.35392291 0.0 3.86625374 -1.7e-07 0.0 0.0 3.68785166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.496906280517578 pbc="T T T" +Li 1.62154291 1.72862835 0.08304984 0.07885066 -0.00250459 -0.32158023 +S 3.41506964 1.72748909 1.93672018 0.20548669 0.00911542 0.92406893 +S 1.58125794 3.66187132 2.74951760 -0.15546642 -0.00717383 -0.60449302 +Sc 3.18808834 -0.20573134 0.78358479 -0.12887062 0.00056321 0.00200400 +4 +Lattice="3.28114916 -1.4e-07 -1.4e-07 0.0 3.28114916 -1.4e-07 0.0 0.0 4.81118451" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.9029045104980469 pbc="T T T" +Li 1.92290339 0.59352604 1.41419321 -5.06137753 -4.70583010 -9.37911129 +S 3.24056669 1.12879658 2.42266797 9.19733524 11.72584057 -2.73218274 +S 1.32967093 1.95715380 2.43730918 -6.99275255 0.35713577 -2.96269488 +Sc 2.62491933 2.95303436 2.88671095 2.85679197 -7.37715101 15.07398796 +4 +Lattice="3.08415457 -1.78063771 -1.6e-07 0.0 3.56127506 -1.6e-07 0.0 0.0 4.16472662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.293972015380859 pbc="T T T" +Li 0.52042663 1.05171930 3.52527536 -1.19473243 1.54054558 1.30176771 +S 2.10896445 2.00778778 1.99196308 2.50050569 4.96325493 4.74398041 +S 0.00876208 2.14623553 1.58427257 7.22126818 -1.72408640 -2.83866596 +Sc 1.23366183 0.35612758 1.66589099 -8.52704048 -4.77971125 -3.20708084 +4 +Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.869029998779297 pbc="T T T" +Li 1.43763727 0.13354965 -0.46848058 4.71972418 0.42999744 0.93176317 +S 2.76716990 -0.96222330 1.43356474 -6.12207842 -0.27030391 -2.75184393 +S 3.96008464 0.62784348 1.74572267 2.44268227 0.54999638 4.57297230 +Sc 0.43437831 1.35982660 1.49129294 -1.04032755 -0.70968944 -2.75289083 +4 +Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.69307518005371 pbc="T T T" +Li 2.43997057 -0.09184074 -0.80181474 -0.26217932 -0.01391591 -0.00387600 +S 1.94507354 -0.98191585 0.96269163 -0.35969645 -0.28143060 -0.00792801 +S 3.86706543 0.96772161 1.97384976 0.44299293 0.52634323 0.02439028 +Sc 0.34716053 1.26503142 2.06737308 0.17888281 -0.23099649 -0.01258613 +4 +Lattice="4.34378312 -2.01991251 -1.39721999 0.0 2.89458837 -0.59867471 0.0 0.0 3.70700347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.69307518005371 pbc="T T T" +Li 2.43997057 -0.09184074 -0.80181474 -0.26217932 -0.01391591 -0.00387600 +S 1.94507354 -0.98191585 0.96269163 -0.35969645 -0.28143060 -0.00792801 +S 3.86706543 0.96772161 1.97384976 0.44299293 0.52634323 0.02439028 +Sc 0.34716053 1.26503142 2.06737308 0.17888281 -0.23099649 -0.01258613 +4 +Lattice="3.98644214 -2.30157375 -2e-07 0.0 4.60314704 -2e-07 0.0 0.0 4.00080642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.921098709106445 pbc="T T T" +Sc 3.48760468 -1.53074421 3.71563834 1.41378117 1.16403270 1.26921153 +Li 1.98292564 2.09651598 2.32412430 -2.46471167 -0.32412171 -1.05744267 +S 2.27757395 -0.15130343 1.79656516 0.53659481 -0.89404607 -0.36805251 +S 0.00000000 3.68251763 1.60032273 0.51433575 0.05413489 0.15628356 +4 +Lattice="3.98644214 -2.30157375 -2e-07 0.0 4.60314704 -2e-07 0.0 0.0 4.00080642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.198776245117188 pbc="T T T" +Sc 3.63615092 -1.34009959 3.91790874 0.07720690 0.00220219 -0.25114375 +Li 1.65103193 1.95025570 1.88143378 -0.06093888 -0.01875685 0.03693062 +S 2.45408934 -0.41551785 2.01446716 0.50334013 -0.51000476 0.08087045 +S 0.00683212 3.90234769 1.62284090 -0.51960820 0.52655941 0.13334273 +4 +Lattice="4.75847708 -3.86832974 -0.02509173 -1.06235434 6.03968802 0.0283921 0.00428638 -0.01328122 3.9416661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.021011352539062 pbc="T T T" +Sc 4.00366335 -2.79610554 3.78338396 0.00649802 -0.00044930 -0.00002354 +Li 1.09251685 2.16185803 1.83929019 0.00163449 -0.00078446 -0.00001578 +S 3.21951448 -1.45642237 1.81786576 0.23226514 -0.40198022 -0.00355962 +S -1.03488387 5.78578086 1.86071102 -0.24039783 0.40321392 0.00359898 +4 +Lattice="5.67169977 -2.58205036 -2.0164559 0.0 3.8667595 -0.74437727 0.0 0.0 3.24376877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.941287994384766 pbc="T T T" +Sc 2.22832996 -0.56876443 1.85400682 8.79160404 2.43211794 -0.95067638 +Li 0.81938553 1.64287636 1.30393027 -2.01173735 -4.14495325 0.06045894 +S 0.21959114 3.44854727 1.26828707 -4.91384792 2.04912806 0.88316828 +S 3.97018984 1.80743526 -1.83224966 -1.86601758 -0.33629352 0.00704908 +4 +Lattice="5.67169977 -2.58205036 -2.0164559 0.0 3.8667595 -0.74437727 0.0 0.0 3.24376877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.389537811279297 pbc="T T T" +Sc 2.66754877 -0.12648593 1.82172167 0.44031128 0.31078333 0.19374993 +Li 0.00379664 1.48359799 1.10554055 -0.06241613 0.08029531 0.06111788 +S 0.90461859 3.31572447 2.71360584 -0.35393047 -0.40733132 -0.07196331 +S 3.66153242 1.65725792 -3.04689349 -0.02396466 0.01625268 -0.18290454 +4 +Lattice="6.5788161 -3.16683885 -2.64921718 -0.32833935 3.58934678 -0.43073943 -0.18013691 0.26713537 3.29370567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.912336349487305 pbc="T T T" +Sc 2.83014574 -0.25574678 1.75205369 0.34855396 0.05340666 0.06786549 +Li -0.16502002 1.22380599 1.34989162 0.00358239 0.01083636 0.02995157 +S 0.75091805 2.99600836 -0.41520374 -0.39922678 -0.06073837 -0.04477638 +S 3.77186711 1.50739061 -0.01145093 0.04709058 -0.00350448 -0.05304065 +4 +Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.40650463104248 pbc="T T T" +Sc 2.69659612 0.91212581 1.97116954 0.30270886 -13.98578453 -6.40002346 +Li 0.84788371 3.08204969 2.65062235 -0.05158859 0.76949948 -0.14211814 +S 2.57374998 2.78605642 2.02728345 -0.95878255 9.79638004 -0.66247809 +S 1.04023354 0.91758745 2.75898294 0.70766306 3.41990447 7.20462227 +4 +Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.752008438110352 pbc="T T T" +Sc 2.65693642 0.95451673 2.01040672 -0.02035592 0.03447082 0.00865463 +Li 0.92233815 2.89434591 2.69343725 -0.00017043 0.00465872 0.00267002 +S 2.65610094 3.03590311 2.18039604 0.00596165 0.00128953 -0.00373209 +S 0.92308781 0.81305367 2.52381827 0.01455960 -0.04041962 -0.00759308 +4 +Lattice="3.46744513 0.28350394 -1.02670902 0.0 4.16268134 0.33930437 0.0 0.0 4.76621869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.752008438110352 pbc="T T T" +Sc 2.65693642 0.95451673 2.01040672 -0.02035592 0.03447082 0.00865463 +Li 0.92233815 2.89434591 2.69343725 -0.00017043 0.00465872 0.00267002 +S 2.65610094 3.03590311 2.18039604 0.00596165 0.00128953 -0.00373209 +S 0.92308781 0.81305367 2.52381827 0.01455960 -0.04041962 -0.00759308 +4 +Lattice="3.57182942 -2.06219696 -1.8e-07 0.0 4.12439349 -1.8e-07 0.0 0.0 4.63256159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.642969131469727 pbc="T T T" +Sc 3.10023317 -1.47821216 2.73174070 -13.17316818 22.42792511 22.60929298 +Li 0.68163571 2.67248016 2.42511414 8.50375271 -3.23795986 3.50255632 +S 1.18545732 0.65557058 1.94682073 8.99464989 -3.54444098 -8.43853092 +S 2.85746354 1.23731820 1.85302511 -4.32524014 -15.64552689 -17.67331886 +4 +Lattice="3.72418397 -2.15015891 -1.9e-07 0.0 4.30031738 -1.9e-07 0.0 0.0 4.32399587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.001142501831055 pbc="T T T" +Sc 2.64764342 -1.44007083 0.59716068 0.54321051 0.56887615 -0.63254303 +Li 1.13230823 1.81286987 2.28472298 -2.97595596 1.03529596 0.99966919 +S 2.66074864 0.69490488 2.41889144 2.78693318 -1.91803849 1.08566022 +S 0.74483679 -0.43003170 1.72959874 -0.35418761 0.31386581 -1.45278609 +4 +Lattice="3.72418397 -2.15015891 -1.9e-07 0.0 4.30031738 -1.9e-07 0.0 0.0 4.32399587" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.876216888427734 pbc="T T T" +Sc 2.72610002 -1.44131472 0.45045857 0.01146412 -0.01754788 0.01922859 +Li 0.87177560 1.76928262 2.72306263 0.02139425 -0.00901033 0.47153926 +S 2.73095781 0.68768673 2.25670263 0.08121789 0.07460584 0.42404675 +S 0.85670365 -0.37798236 1.60015006 -0.11407596 -0.04804746 -0.91481471 +4 +Lattice="3.8054184 -2.6712231 -1.56440325 0.78028553 5.68533897 1.3513101 -1.07497149 0.77171509 3.18700068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.090961456298828 pbc="T T T" +Sc 2.90541483 -2.18196169 -0.63419609 0.32504818 0.48722950 -0.05528791 +Li 0.16317940 3.16602056 2.38444656 -0.11859928 -0.12524791 0.04055069 +S 2.16519644 1.96694118 1.70773474 -0.06970164 -0.13074283 0.03639151 +S 1.22914492 -0.52242659 0.20935673 -0.13674730 -0.23123896 -0.02165441 +4 +Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.43103313446045 pbc="T T T" +Sc 3.16222133 2.51905216 1.18448911 0.65799773 -9.12773132 -6.38067579 +Li 0.46135341 1.06703356 1.92375116 1.74733782 0.20485818 0.45731777 +S 2.56743216 0.00361482 1.95434241 -2.02567601 13.35791016 3.03721142 +S 0.82498807 3.29995231 2.47496439 -0.37965837 -4.43503809 2.88614678 +4 +Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.142244338989258 pbc="T T T" +Sc 2.78557286 2.75287888 0.33797575 0.00124890 0.00271638 -0.00214093 +Li 0.72259496 0.69204026 2.39892651 -0.00219493 -0.00261145 0.00231003 +S 2.78465936 0.69064351 1.52196077 0.00219749 -0.00267770 0.41748413 +S 0.72316775 2.75409022 3.27868400 -0.00125153 0.00257278 -0.41765285 +4 +Lattice="4.12494033 -1.8e-07 -1.8e-07 0.0 4.12494033 -1.8e-07 0.0 0.0 4.12494033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.142244338989258 pbc="T T T" +Sc 2.78557286 2.75287888 0.33797575 0.00124890 0.00271638 -0.00214093 +Li 0.72259496 0.69204026 2.39892651 -0.00219493 -0.00261145 0.00231003 +S 2.78465936 0.69064351 1.52196077 0.00219749 -0.00267770 0.41748413 +S 0.72316775 2.75409022 3.27868400 -0.00125153 0.00257278 -0.41765285 +4 +Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.709705352783203 pbc="T T T" +Li 2.07101564 1.15636269 0.28456372 -0.97269213 1.03731573 -2.52210164 +S 2.91699535 2.11726211 1.96629526 1.49534011 -0.64038837 1.20020366 +S 1.86267547 3.33725066 2.30792120 -5.41505718 3.67849398 4.34714699 +Sc 0.00000000 0.38062360 1.52317046 4.89240980 -4.07542038 -3.02524900 +4 +Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.75784683227539 pbc="T T T" +Li 2.06157851 1.74763692 -0.02036781 -0.21457438 -0.00265964 0.14525482 +S 3.06678489 1.74572313 1.85529814 -0.35854757 0.00328399 0.46995029 +S 1.53327576 3.64973988 3.12380075 1.28399813 0.00232118 -0.85493308 +Sc 0.18904730 -0.15160088 1.12321952 -0.71087646 -0.00294600 0.23972823 +4 +Lattice="3.80622998 -0.0067488 -0.00673687 0.0 3.80623597 -0.00673687 0.0 0.0 3.80624193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.75784683227539 pbc="T T T" +Li 2.06157851 1.74763692 -0.02036781 -0.21457438 -0.00265964 0.14525482 +S 3.06678489 1.74572313 1.85529814 -0.35854757 0.00328399 0.46995029 +S 1.53327576 3.64973988 3.12380075 1.28399813 0.00232118 -0.85493308 +Sc 0.18904730 -0.15160088 1.12321952 -0.71087646 -0.00294600 0.23972823 +16 +Lattice="6.37518119 -3.80095379 -2.67156474 0.0 7.42227626 -2.67156474 0.0 0.0 7.8884373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.46160125732422 pbc="T T T" +Sc 0.55575393 1.57448346 1.30318860 2.70598888 -0.29673871 0.92417991 +Sc 4.78138589 -2.85071534 0.62580552 -0.68188745 -1.14401948 -3.17148542 +Sc 0.00000000 6.18523019 -2.22630394 -0.69666833 -21.14571381 9.39387512 +Sc 0.00000000 3.71113813 -0.67841262 -1.09766543 0.11006378 -0.64936173 +S 1.59379530 2.14237669 -1.12367342 0.28831500 -1.65127611 2.15498614 +S 0.53126508 4.01291499 4.79265458 0.96555448 -1.39012980 -1.22026968 +S 2.65632552 3.36445344 4.33687240 0.97238207 1.70349455 0.42407113 +S 2.12506038 0.58858448 5.01528497 0.58562917 -0.74309301 -1.54568613 +S 0.53126508 5.86848406 3.46739365 -0.71795648 0.26793331 -1.54760408 +S 2.65632552 -1.58373076 4.14580624 -0.26554459 -0.16752872 0.24901116 +S 3.71885567 -2.21722303 2.38580589 -1.32855713 0.57483685 2.69662786 +S 2.65632552 0.89036130 2.59791484 -1.12185824 0.61020380 -0.74832284 +Li 5.84391611 0.22693048 -0.49786782 -0.45011890 0.66457140 0.88699961 +Li 0.00000000 6.18523019 0.40317513 1.22748923 0.52194381 1.44947720 +Li 4.78138589 -2.85071534 4.57002417 -0.85621756 0.03578807 -0.42543602 +Li 0.00000000 0.00000000 0.00000000 0.47111508 22.04966545 -8.87106133 +16 +Lattice="6.37518119 -3.80095379 -2.67156474 0.0 7.42227626 -2.67156474 0.0 0.0 7.8884373" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.46160125732422 pbc="T T T" +Sc 0.55575393 1.57448346 1.30318860 2.70598888 -0.29673871 0.92417991 +Sc 4.78138589 -2.85071534 0.62580552 -0.68188745 -1.14401948 -3.17148542 +Sc 0.00000000 6.18523019 -2.22630394 -0.69666833 -21.14571381 9.39387512 +Sc 0.00000000 3.71113813 -0.67841262 -1.09766543 0.11006378 -0.64936173 +S 1.59379530 2.14237669 -1.12367342 0.28831500 -1.65127611 2.15498614 +S 0.53126508 4.01291499 4.79265458 0.96555448 -1.39012980 -1.22026968 +S 2.65632552 3.36445344 4.33687240 0.97238207 1.70349455 0.42407113 +S 2.12506038 0.58858448 5.01528497 0.58562917 -0.74309301 -1.54568613 +S 0.53126508 5.86848406 3.46739365 -0.71795648 0.26793331 -1.54760408 +S 2.65632552 -1.58373076 4.14580624 -0.26554459 -0.16752872 0.24901116 +S 3.71885567 -2.21722303 2.38580589 -1.32855713 0.57483685 2.69662786 +S 2.65632552 0.89036130 2.59791484 -1.12185824 0.61020380 -0.74832284 +Li 5.84391611 0.22693048 -0.49786782 -0.45011890 0.66457140 0.88699961 +Li 0.00000000 6.18523019 0.40317513 1.22748923 0.52194381 1.44947720 +Li 4.78138589 -2.85071534 4.57002417 -0.85621756 0.03578807 -0.42543602 +Li 0.00000000 0.00000000 0.00000000 0.47111508 22.04966545 -8.87106133 +4 +Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.081269264221191 pbc="T T T" +Li 0.70506555 0.80867926 0.39799629 -0.96826446 0.90241241 -2.77832985 +S 1.90728123 1.11934900 1.95154981 1.46485317 5.55770302 4.34056044 +S 0.60138432 3.42453722 2.21316711 0.32619429 -1.74404621 7.34459019 +Sc 2.58603213 2.95546541 1.50124502 -0.82278144 -4.71606970 -8.90682125 +4 +Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.27159309387207 pbc="T T T" +Li 0.52677016 1.15384821 0.55400864 -0.00207904 -0.00198279 0.01970425 +S 2.37309345 1.15330447 2.46027375 0.00361491 -0.00743254 -0.00508778 +S 0.52618177 3.00001352 2.46098275 -0.00397515 0.00653380 -0.02732958 +Sc 2.37371790 3.00086465 0.58869309 0.00243966 0.00288127 0.01271312 +4 +Lattice="3.69433162 -1.6e-07 -1.6e-07 0.0 3.69433162 -1.6e-07 0.0 0.0 3.75311194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.27159309387207 pbc="T T T" +Li 0.52677016 1.15384821 0.55400864 -0.00207904 -0.00198279 0.01970425 +S 2.37309345 1.15330447 2.46027375 0.00361491 -0.00743254 -0.00508778 +S 0.52618177 3.00001352 2.46098275 -0.00397515 0.00653380 -0.02732958 +Sc 2.37371790 3.00086465 0.58869309 0.00243966 0.00288127 0.01271312 +4 +Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.966121673583984 pbc="T T T" +Li 2.68639605 0.03424225 1.24782177 -0.94849491 1.87889051 -2.67093754 +S 1.23835384 1.70623114 1.62963476 5.27909136 -9.37878036 -4.71638918 +S 3.28426960 2.01937160 1.71454998 -6.00867891 -3.70913982 -0.40997267 +Sc 0.76063228 3.42284528 2.16052403 1.67808187 11.20902920 7.79729939 +4 +Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.957599639892578 pbc="T T T" +Li 2.46749658 -0.10569023 1.23840871 0.00509006 -0.00400588 -0.00441191 +S 1.61826810 1.79558571 0.47054797 -1.16527069 0.00199438 -1.05573750 +S 3.31732988 1.79559659 2.00592399 1.15699220 0.00192528 1.06152344 +Sc 0.56655726 3.69719817 3.03764990 0.00318840 0.00008628 -0.00137375 +4 +Lattice="3.80316138 -1.7e-07 -1.7e-07 0.0 3.80316138 -1.7e-07 0.0 0.0 3.60087309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.957599639892578 pbc="T T T" +Li 2.46749658 -0.10569023 1.23840871 0.00509006 -0.00400588 -0.00441191 +S 1.61826810 1.79558571 0.47054797 -1.16527069 0.00199438 -1.05573750 +S 3.31732988 1.79559659 2.00592399 1.15699220 0.00192528 1.06152344 +Sc 0.56655726 3.69719817 3.03764990 0.00318840 0.00008628 -0.00137375 +4 +Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.407781600952148 pbc="T T T" +Li 2.50095926 0.34496800 3.51191648 -1.60996389 -1.27379632 0.57809800 +S 1.20225912 1.74871860 1.90551092 -4.37481594 1.84509873 5.01570225 +S 3.38296661 3.47945074 1.75430354 3.53337979 -4.78048706 1.72872615 +Sc 3.03100634 1.51550330 1.51550335 2.45139885 4.20918369 -7.32252741 +4 +Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.112845420837402 pbc="T T T" +Li 1.62320771 -0.08748871 3.59339639 -0.01920159 -0.02127146 -0.00406823 +S 1.38696160 2.19767507 1.69801172 2.81997871 -0.47253880 0.00223858 +S 3.90251542 3.47510505 1.69778938 -0.46807575 2.80700970 -0.00309705 +Sc 3.20450660 1.50334926 1.69803683 -2.33270264 -2.31319880 0.00492672 +4 +Lattice="3.78875793 -1.7e-07 -1.7e-07 0.0 3.78875793 -1.7e-07 0.0 0.0 3.78875793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.112845420837402 pbc="T T T" +Li 1.62320771 -0.08748871 3.59339639 -0.01920159 -0.02127146 -0.00406823 +S 1.38696160 2.19767507 1.69801172 2.81997871 -0.47253880 0.00223858 +S 3.90251542 3.47510505 1.69778938 -0.46807575 2.80700970 -0.00309705 +Sc 3.20450660 1.50334926 1.69803683 -2.33270264 -2.31319880 0.00492672 +16 +Lattice="9.04689277 0.51223739 1.93272746 0.0 7.44004365 3.18260255 0.0 0.0 5.43273994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.99677276611328 pbc="T T T" +Sc 7.82801395 6.78178638 9.51829686 -1.76005220 0.24075748 -3.40552139 +Sc 6.78516958 1.62418534 4.69634933 0.71326840 0.96180999 -2.23292184 +Sc 1.50781549 5.04540202 7.42386792 1.64361882 -0.56068742 -1.84071755 +Sc 4.52344638 3.35613691 5.46154642 0.88083953 -1.56795454 1.47841930 +S 3.01563089 5.13077492 4.57689082 0.63257939 0.37940434 -0.17349336 +S 5.27735409 3.39882335 2.90623706 -0.54342574 -0.09329247 0.93908143 +S 7.53907728 1.66687179 2.14103998 0.19703025 -1.69686937 -1.27263737 +S 8.29298507 4.80957638 7.70273994 0.74358517 1.34719992 2.64910531 +S 0.00000000 5.58003274 3.74513690 0.57271099 -1.66820979 1.97655010 +S 2.26172319 3.22807756 5.43109292 -3.02539539 -0.31292301 0.21629798 +S 3.01563089 1.41075309 1.62740456 0.37563717 -1.00026989 -0.07906780 +S 2.26172319 6.94809938 3.85329586 0.47430176 2.27746558 -0.65867138 +Li 0.75390770 0.66269006 4.50083244 0.65217924 1.01236391 0.31865510 +Li 6.03126188 5.30152072 5.22113332 0.54352081 0.25563756 0.42304569 +Li 5.27735409 0.29880514 1.12742435 -1.60218680 0.46217528 1.04787350 +Li 0.00000000 3.10001821 3.13699770 -0.49821138 -0.03660712 0.61400199 +16 +Lattice="9.04689277 0.51223739 1.93272746 0.0 7.44004365 3.18260255 0.0 0.0 5.43273994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.99677276611328 pbc="T T T" +Sc 7.82801395 6.78178638 9.51829686 -1.76005220 0.24075748 -3.40552139 +Sc 6.78516958 1.62418534 4.69634933 0.71326840 0.96180999 -2.23292184 +Sc 1.50781549 5.04540202 7.42386792 1.64361882 -0.56068742 -1.84071755 +Sc 4.52344638 3.35613691 5.46154642 0.88083953 -1.56795454 1.47841930 +S 3.01563089 5.13077492 4.57689082 0.63257939 0.37940434 -0.17349336 +S 5.27735409 3.39882335 2.90623706 -0.54342574 -0.09329247 0.93908143 +S 7.53907728 1.66687179 2.14103998 0.19703025 -1.69686937 -1.27263737 +S 8.29298507 4.80957638 7.70273994 0.74358517 1.34719992 2.64910531 +S 0.00000000 5.58003274 3.74513690 0.57271099 -1.66820979 1.97655010 +S 2.26172319 3.22807756 5.43109292 -3.02539539 -0.31292301 0.21629798 +S 3.01563089 1.41075309 1.62740456 0.37563717 -1.00026989 -0.07906780 +S 2.26172319 6.94809938 3.85329586 0.47430176 2.27746558 -0.65867138 +Li 0.75390770 0.66269006 4.50083244 0.65217924 1.01236391 0.31865510 +Li 6.03126188 5.30152072 5.22113332 0.54352081 0.25563756 0.42304569 +Li 5.27735409 0.29880514 1.12742435 -1.60218680 0.46217528 1.04787350 +Li 0.00000000 3.10001821 3.13699770 -0.49821138 -0.03660712 0.61400199 +16 +Lattice="6.64705256 2.25703775 3.7777637 0.0 7.01979537 3.7777637 0.0 0.0 7.97176428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.4526596069336 pbc="T T T" +Sc 0.09323249 6.08253560 10.42589245 2.18371010 -7.00651646 -8.46487427 +Sc 0.00000000 6.43481245 7.44883221 2.76108837 -1.80959797 0.55538112 +Sc 4.43136840 2.67465776 9.12695965 -3.21567154 -0.48644435 2.32138181 +Sc 6.09313154 7.33379781 8.95352758 -0.60918778 -2.60220528 0.02852535 +S 4.43136840 1.50469184 3.84713655 1.03004992 1.60544038 -0.97164226 +S 2.21568416 2.50729475 2.20369548 -1.67510831 0.43499175 -1.38824368 +S 2.21568416 3.09227768 7.83301865 0.45929813 -0.97738707 1.48893106 +S 6.09313154 6.16383189 10.98115510 0.54393107 0.13594928 0.76801974 +S 3.87744730 6.58145187 9.02290039 -2.49356365 -1.03256011 0.88197458 +S 2.76960526 6.20527893 11.05052787 -1.20169735 0.05899359 -0.44681895 +S 3.87744730 5.41148596 5.73601836 -0.53461313 0.09316819 -0.51711559 +S 5.53921044 3.63581363 7.41414581 1.11792541 2.76186895 -1.81039643 +Li 1.66176314 4.07415712 4.16195018 1.79642475 -0.35895032 -0.50022674 +Li 0.55392102 1.94303531 5.90945036 0.08811659 0.53200889 0.12017103 +Li 0.00000000 0.58498292 0.97912729 0.13287485 7.79359770 10.98329163 +Li 0.00000000 0.00000000 0.00000000 -0.38357764 0.85764277 -3.04835939 +16 +Lattice="6.41888431 1.42532916 3.19542467 -0.69328196 6.66217395 3.0896313 -0.45048855 -0.86281442 7.88147234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.28308868408203 pbc="T T T" +Sc -0.89512978 3.65963770 9.14498917 -0.01883511 -0.77274716 0.07370979 +Sc -0.46917102 5.69015008 6.71967750 0.37735099 0.22656778 -0.52280635 +Sc 4.04651062 1.66143015 9.09918548 -0.60200465 0.52466023 -0.05541658 +Sc 3.93073169 5.26551467 7.23550078 0.56991100 -0.28382689 0.15814260 +S 5.14748540 0.89381361 3.01122978 0.08578938 -0.10308564 -0.19135843 +S 1.17821133 2.30839874 1.25625011 0.04182094 0.11689088 0.14047195 +S 2.13664196 1.87455597 7.60743257 -0.19379604 -0.06693745 -0.23770601 +S 5.09555066 4.82264712 9.61900048 -0.28097269 0.05616710 0.32972050 +S 1.70531811 5.99225736 7.57283517 -0.31609759 0.05162486 0.03606334 +S 0.94268835 4.39123021 10.44705805 0.01231397 0.17360184 -0.17703611 +S 4.05558926 4.40598745 4.94826472 0.01767141 0.20013991 -0.00644818 +S 5.48304024 2.53313061 7.29385096 0.14419752 -0.08625168 0.14820912 +Li 2.04408528 3.86834089 4.09130716 -0.13740838 -0.30617034 0.08051101 +Li 0.48933243 1.80826038 5.90335045 0.24174900 0.04992578 0.13003218 +Li -1.37628142 0.95810609 1.68544973 -0.00863901 -0.00903168 0.03777702 +Li 0.93024356 0.29263385 0.17311229 0.06694921 0.22847259 0.05613422 +16 +Lattice="6.41888431 1.42532916 3.19542467 -0.69328196 6.66217395 3.0896313 -0.45048855 -0.86281442 7.88147234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.28308868408203 pbc="T T T" +Sc -0.89512978 3.65963770 9.14498917 -0.01883511 -0.77274716 0.07370979 +Sc -0.46917102 5.69015008 6.71967750 0.37735099 0.22656778 -0.52280635 +Sc 4.04651062 1.66143015 9.09918548 -0.60200465 0.52466023 -0.05541658 +Sc 3.93073169 5.26551467 7.23550078 0.56991100 -0.28382689 0.15814260 +S 5.14748540 0.89381361 3.01122978 0.08578938 -0.10308564 -0.19135843 +S 1.17821133 2.30839874 1.25625011 0.04182094 0.11689088 0.14047195 +S 2.13664196 1.87455597 7.60743257 -0.19379604 -0.06693745 -0.23770601 +S 5.09555066 4.82264712 9.61900048 -0.28097269 0.05616710 0.32972050 +S 1.70531811 5.99225736 7.57283517 -0.31609759 0.05162486 0.03606334 +S 0.94268835 4.39123021 10.44705805 0.01231397 0.17360184 -0.17703611 +S 4.05558926 4.40598745 4.94826472 0.01767141 0.20013991 -0.00644818 +S 5.48304024 2.53313061 7.29385096 0.14419752 -0.08625168 0.14820912 +Li 2.04408528 3.86834089 4.09130716 -0.13740838 -0.30617034 0.08051101 +Li 0.48933243 1.80826038 5.90335045 0.24174900 0.04992578 0.13003218 +Li -1.37628142 0.95810609 1.68544973 -0.00863901 -0.00903168 0.03777702 +Li 0.93024356 0.29263385 0.17311229 0.06694921 0.22847259 0.05613422 +4 +Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.530770301818848 pbc="T T T" +Li 3.02011301 2.56545333 2.88710571 -0.81865716 0.17601348 -0.38020241 +S 1.96201768 0.99474375 1.17626321 2.19051123 1.80783725 2.87065578 +S 0.10478933 1.67621774 1.25724200 -4.11948919 -5.18255568 -2.98335218 +Sc 1.10213721 3.34751338 1.76898902 2.74763513 3.19870472 0.49289852 +4 +Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.970075607299805 pbc="T T T" +Li 2.57421585 4.06916862 2.70757040 -0.16738559 -0.27084357 -0.14901686 +S 2.34178786 1.45970807 2.56347108 0.08753853 0.31118584 0.55108380 +S 0.29249774 0.34271134 0.83340795 0.24577481 0.12599042 -0.20661783 +Sc 0.98055579 2.71234025 0.98515045 -0.16592729 -0.16633242 -0.19544828 +4 +Lattice="3.6737907 -1.36697384 2.21355717 0.0 4.19631607 -1.57845982 0.0 0.0 3.04224938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.970075607299805 pbc="T T T" +Li 2.57421585 4.06916862 2.70757040 -0.16738559 -0.27084357 -0.14901686 +S 2.34178786 1.45970807 2.56347108 0.08753853 0.31118584 0.55108380 +S 0.29249774 0.34271134 0.83340795 0.24577481 0.12599042 -0.20661783 +Sc 0.98055579 2.71234025 0.98515045 -0.16592729 -0.16633242 -0.19544828 +4 +Lattice="3.30447143 -1.90783773 -1.7e-07 0.0 3.81567507 -1.7e-07 0.0 0.0 3.68961056" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.343267440795898 pbc="T T T" +Li 1.65767293 0.62164867 1.93328184 -11.39991283 8.01904392 4.26450396 +S 0.34264127 2.55927282 2.21030969 13.67337513 7.02218246 9.46599579 +S 2.57230905 2.19290885 2.29666203 -3.63123941 -31.96881294 27.98886299 +Sc 2.64357714 -0.38156736 1.47584459 1.35777605 16.92757797 -41.71936417 +4 +Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.878360748291016 pbc="T T T" +Li 1.74805771 -0.18763944 0.71414137 3.36918759 -2.62086630 0.28268224 +S 0.76182465 1.21697955 1.91518551 1.29800081 9.75367641 -1.54206109 +S 0.54717366 -0.48859785 2.13674600 -0.26817060 -12.05641747 -12.78618240 +Sc 0.28958869 -0.12883603 3.83921448 -4.39901781 4.92360783 14.04555702 +4 +Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.818836212158203 pbc="T T T" +Li 1.94620399 -0.51837394 0.20145562 0.00379834 -0.38690463 0.02040408 +S 1.00147319 1.38284809 2.27286312 -0.25592029 0.52558696 -0.18453608 +S 0.53583438 -1.01796048 1.93840481 0.05686583 -0.30096740 0.11627015 +Sc -0.13686688 0.56539259 4.19256387 0.19525602 0.16228504 0.04786182 +4 +Lattice="2.89588691 -2.61040692 -1.70680701 0.0 3.89876715 -1.70680701 0.0 0.0 4.25600464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.818836212158203 pbc="T T T" +Li 1.94620399 -0.51837394 0.20145562 0.00379834 -0.38690463 0.02040408 +S 1.00147319 1.38284809 2.27286312 -0.25592029 0.52558696 -0.18453608 +S 0.53583438 -1.01796048 1.93840481 0.05686583 -0.30096740 0.11627015 +Sc -0.13686688 0.56539259 4.19256387 0.19525602 0.16228504 0.04786182 +4 +Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.097023963928223 pbc="T T T" +Li 1.54336917 0.80694909 1.48801776 1.80050230 1.54222488 -3.76354694 +S 0.06774653 1.98348334 2.06423223 13.18527317 -14.27042866 8.94597530 +S 2.47118655 5.05652171 2.54408350 -10.52276707 14.43231010 7.97442627 +Sc 1.42543000 3.62893589 1.68030933 -4.46300650 -1.70410633 -13.15685940 +4 +Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23307991027832 pbc="T T T" +Li 1.04362308 1.00595208 1.03182319 -0.22952670 -0.12669529 0.29585135 +S -0.01334776 1.88797453 2.41003779 -0.42505825 0.34886694 -0.49313116 +S 2.83594659 5.31572597 3.61631352 0.53746235 -0.06993085 0.29538012 +Sc 1.64151031 3.26623742 0.71846834 0.11712280 -0.15224113 -0.09809950 +4 +Lattice="2.85086001 1.13288244 0.40974598 0.0 4.37499238 -0.88042178 0.0 0.0 4.29570549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23307991027832 pbc="T T T" +Li 1.04362308 1.00595208 1.03182319 -0.22952670 -0.12669529 0.29585135 +S -0.01334776 1.88797453 2.41003779 -0.42505825 0.34886694 -0.49313116 +S 2.83594659 5.31572597 3.61631352 0.53746235 -0.06993085 0.29538012 +Sc 1.64151031 3.26623742 0.71846834 0.11712280 -0.15224113 -0.09809950 +4 +Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.959419250488281 pbc="T T T" +Li 1.37506942 0.33106046 2.05218601 3.88048887 2.08222651 -1.21811616 +S 3.06959087 1.85053069 1.53079351 -5.57496452 -2.41135812 -7.41036415 +S 3.35542033 0.14735883 2.06707475 -3.36695313 0.81345797 2.78841543 +Sc 1.11482802 2.22965610 2.22965619 5.06142712 -0.48432648 5.84006643 +4 +Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45709800720215 pbc="T T T" +Li 1.48881105 0.21118842 1.04064955 0.03276590 -0.00251258 0.00285059 +S 3.10738596 2.06782486 1.04112068 0.00746448 0.00695837 -0.00364111 +S 3.10611249 0.21068895 2.89872494 0.02767137 -0.00757097 0.00320149 +Sc 1.21259914 2.06890384 2.89921528 -0.06790173 0.00312503 -0.00241133 +4 +Lattice="3.71609339 -1.6e-07 -1.6e-07 0.0 3.71609339 -1.6e-07 0.0 0.0 3.71609339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45709800720215 pbc="T T T" +Li 1.48881105 0.21118842 1.04064955 0.03276590 -0.00251258 0.00285059 +S 3.10738596 2.06782486 1.04112068 0.00746448 0.00695837 -0.00364111 +S 3.10611249 0.21068895 2.89872494 0.02767137 -0.00757097 0.00320149 +Sc 1.21259914 2.06890384 2.89921528 -0.06790173 0.00312503 -0.00241133 +4 +Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.45960807800293 pbc="T T T" +Sc 2.03632618 2.33141352 1.18868692 -0.94318247 -0.66586882 -5.42184925 +Li 1.89391151 3.25766082 3.14219350 0.42958656 1.88319826 2.02773738 +S 2.78267665 1.56956023 3.09271901 3.28973985 -1.52001452 0.18840861 +S 0.58431254 0.41063193 3.75712347 -2.77614355 0.30268484 3.20570374 +4 +Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.267593383789062 pbc="T T T" +Sc 1.71580393 1.89526377 0.16427180 0.65433800 -0.00057881 0.00092500 +Li 2.09029136 3.94167137 3.33459395 -0.03463633 0.00405939 -0.07942420 +S 3.03002384 1.88971341 2.59435747 -0.48517716 0.00316847 -0.02021226 +S 0.46110773 -0.15738213 5.08749955 -0.13452464 -0.00664905 0.09871149 +4 +Lattice="2.92156272 -1e-07 0.68793881 0.0 4.10631911 -1.8e-07 0.0 0.0 6.03255945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.267593383789062 pbc="T T T" +Sc 1.71580393 1.89526377 0.16427180 0.65433800 -0.00057881 0.00092500 +Li 2.09029136 3.94167137 3.33459395 -0.03463633 0.00405939 -0.07942420 +S 3.03002384 1.88971341 2.59435747 -0.48517716 0.00316847 -0.02021226 +S 0.46110773 -0.15738213 5.08749955 -0.13452464 -0.00664905 0.09871149 +4 +Lattice="3.38297007 -1.5e-07 -1.5e-07 0.0 3.38297007 -1.5e-07 0.0 0.0 4.70177537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.945529937744141 pbc="T T T" +Li 1.26619566 2.22062744 3.41474987 1.56823349 -1.24332571 4.63107634 +S 0.05511992 0.69214038 2.66573405 5.83003378 2.43988609 12.59845829 +S 1.91525227 0.34424939 2.35494526 -8.09517288 0.91780663 -3.86948419 +Sc 0.00000000 2.36807905 1.88071023 0.69690490 -2.11436629 -13.36004734 12 -Lattice="4.01758993 -2.31955694 -2e-07 0.0 4.63911341 -2e-07 0.0 0.0 8.78224797" Properties=species:S:1:pos:R:3:forces:R:3 energy=86.86601421 stress="-1.5132703481651006 -0.2240272829476055 0.02855147063446652 -0.2240272829476055 -2.1162890505398644 0.050172996045755314 0.02855147063446652 0.050172996045755314 -0.872184004508974" free_energy=86.81758928 pbc="T T T" -Li 0.03389259 0.57583076 5.10735000 3.55820512 3.40652259 3.82053017 -Li 0.87652089 3.09837254 4.19418091 10.90161422 7.18255424 -12.07765491 -Li 2.62036596 1.17266466 4.89878466 -8.27777509 -5.23131036 6.97090357 -S 2.81231295 -0.69586685 3.51289962 -4.50534384 -12.66381697 -13.04494213 -S 1.20527698 0.69586708 3.51289924 -6.07474666 -13.40630290 -3.64109448 -S 3.61583094 2.08760124 3.51289935 15.61014052 39.48447876 -15.61184127 -S 2.41055396 -0.92782254 5.26934917 8.58436042 26.45127870 13.07929707 -S 2.00879496 2.08760115 3.51289930 -8.90054360 12.81852536 -26.13054394 -S 0.00000000 2.31955671 5.26934886 -25.25151908 -55.23802189 21.04063591 -Sc 1.60703597 2.31955680 5.26934891 10.75218771 -27.55949846 25.33928383 -Sc 3.61583094 0.69586722 3.51289968 1.27544723 -25.16513708 -17.70184811 -Sc 0.00000000 3.71129073 5.26934897 2.32797305 49.92072800 17.95727429 +Lattice="4.01758993 -2.31955694 -2e-07 0.0 4.63911341 -2e-07 0.0 0.0 8.78224797" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.100292205810547 pbc="T T T" +Li 0.03389259 0.57583076 5.10735000 1.47889996 4.22865200 -1.01076329 +Li 0.87652089 3.09837254 4.19418091 6.25352907 4.76158714 -7.19992352 +Li 2.62036596 1.17266466 4.89878466 -4.51798248 -4.41114998 -1.73046970 +S 2.81231295 -0.69586685 3.51289962 -3.25042200 -4.55790615 -1.01917779 +S 1.20527698 0.69586708 3.51289924 -3.43648720 -5.75853157 1.38870275 +S 3.61583094 2.08760124 3.51289935 8.41406250 37.81389618 -0.23118606 +S 2.41055396 -0.92782254 5.26934917 2.66867352 9.08832264 0.73968339 +S 2.00879496 2.08760115 3.51289930 -5.91307735 5.89143658 -3.96911192 +S 0.00000000 2.31955671 5.26934886 -11.42152119 -30.86512566 0.71658266 +Sc 1.60703597 2.31955680 5.26934891 5.99421310 -10.84042358 7.29046726 +Sc 3.61583094 0.69586722 3.51289968 1.32385778 -35.14334869 -3.44324994 +Sc 0.00000000 3.71129073 5.26934897 2.40625334 29.79258537 8.46844769 12 -Lattice="4.01758993 -2.31955694 -2e-07 0.0 4.63911341 -2e-07 0.0 0.0 8.78224797" Properties=species:S:1:pos:R:3:forces:R:3 energy=86.86601421 stress="-1.5132703481651006 -0.2240272829476055 0.02855147063446652 -0.2240272829476055 -2.1162890505398644 0.050172996045755314 0.02855147063446652 0.050172996045755314 -0.872184004508974" free_energy=86.81758928 pbc="T T T" -Li 0.03389259 0.57583076 5.10735000 3.55820512 3.40652259 3.82053017 -Li 0.87652089 3.09837254 4.19418091 10.90161422 7.18255424 -12.07765491 -Li 2.62036596 1.17266466 4.89878466 -8.27777509 -5.23131036 6.97090357 -S 2.81231295 -0.69586685 3.51289962 -4.50534384 -12.66381697 -13.04494213 -S 1.20527698 0.69586708 3.51289924 -6.07474666 -13.40630290 -3.64109448 -S 3.61583094 2.08760124 3.51289935 15.61014052 39.48447876 -15.61184127 -S 2.41055396 -0.92782254 5.26934917 8.58436042 26.45127870 13.07929707 -S 2.00879496 2.08760115 3.51289930 -8.90054360 12.81852536 -26.13054394 -S 0.00000000 2.31955671 5.26934886 -25.25151908 -55.23802189 21.04063591 -Sc 1.60703597 2.31955680 5.26934891 10.75218771 -27.55949846 25.33928383 -Sc 3.61583094 0.69586722 3.51289968 1.27544723 -25.16513708 -17.70184811 -Sc 0.00000000 3.71129073 5.26934897 2.32797305 49.92072800 17.95727429 -4 -Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.21828852 stress="-0.17252541802911822 0.0573260712755496 0.03665135378188138 0.0573260712755496 -0.1228318862696514 -0.06145478418030852 0.03665135378188138 -0.06145478418030852 -0.08621729841559302" free_energy=-17.24997633 pbc="T T T" -Sc 1.24407235 3.45076038 1.18724109 3.26751230 -4.80815994 -2.91349093 -Li 4.06848980 1.82199253 1.64615479 -0.75477601 1.01693848 0.28319505 -S 0.17887141 0.04422541 1.86496704 -1.31901020 3.78808891 2.93984026 -S 2.99546684 0.00000012 1.19759551 -1.19372608 0.00313255 -0.30954438 -4 -Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30708194 stress="-0.06652881212108622 -0.0002008798442204806 -0.0002447200045923926 -0.0002008798442204806 0.048171107621994336 -9.951987061225755e-05 -0.0002447200045923926 -9.951987061225755e-05 -0.03578910853871324" free_energy=-18.3847799 pbc="T T T" -Sc 1.50060992 3.00519810 1.46805323 -0.00245399 0.00497519 0.00082359 -Li 3.99756738 2.04000046 1.46124388 -0.00348594 0.00440771 -0.00821109 -S 0.20410427 0.13242793 1.47756783 0.00420597 -0.00098706 0.00781242 -S 2.78461878 0.13935194 1.48909343 0.00173396 -0.00839584 -0.00042491 -4 -Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30708194 stress="-0.06652881212108622 -0.0002008798442204806 -0.0002447200045923926 -0.0002008798442204806 0.048171107621994336 -9.951987061225755e-05 -0.0002447200045923926 -9.951987061225755e-05 -0.03578910853871324" free_energy=-18.3847799 pbc="T T T" -Sc 1.50060992 3.00519810 1.46805323 -0.00245399 0.00497519 0.00082359 -Li 3.99756738 2.04000046 1.46124388 -0.00348594 0.00440771 -0.00821109 -S 0.20410427 0.13242793 1.47756783 0.00420597 -0.00098706 0.00781242 -S 2.78461878 0.13935194 1.48909343 0.00173396 -0.00839584 -0.00042491 -4 -Lattice="4.17157884 0.56197021 0.65639622 0.0 4.20926128 0.65639622 0.0 0.0 4.26013339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.64774124 stress="0.030960417769191804 0.019462072929531542 -0.027345875623951684 0.019462072929531542 -0.11599990580763817 0.010820808408340994 -0.027345875623951684 0.010820808408340994 -0.04509937161230109" free_energy=-19.66932222 pbc="T T T" -Sc 2.36084572 1.35572462 0.98943623 0.69005671 -2.16259300 -1.39029132 -Li 1.34183894 2.88971604 2.35674623 -0.44082679 1.50050528 1.67869435 -S 0.15654901 0.81586123 2.38985270 1.58945870 -2.43356759 2.22101378 -S 3.75442096 3.03132996 1.83662101 -1.83868862 3.09565531 -2.50941682 -4 -Lattice="4.17157884 0.56197021 0.65639622 0.0 4.20926128 0.65639622 0.0 0.0 4.26013339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68911461 stress="-0.0007019505935858929 0.01314709914408957 -0.02602231042990888 0.01314709914408957 -0.0739559930794866 0.0004009768658833747 -0.02602231042990888 0.0004009768658833747 -0.006872740612393787" free_energy=-23.68913004 pbc="T T T" -Sc 2.55797239 1.16172272 0.49443582 0.00765990 -0.00023570 -0.00453820 -Li 0.68126976 2.97525291 2.61583121 -0.00174927 0.00125087 0.00497101 -S 1.07143853 0.77318536 2.88345603 -0.00326091 0.00022364 0.00175285 -S 3.30297395 3.18247089 1.57893312 -0.00264972 -0.00123882 -0.00218566 -4 -Lattice="3.69305073 0.28090444 0.28201292 -0.35763151 4.97260136 0.36190214 -0.25872161 -0.25192357 3.69674285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.60031152 stress="-3.911921394078553e-05 1.9748434466732672e-05 -7.713007317401496e-07 1.9748434466732672e-05 2.1791324094198146e-05 2.6548365172599577e-05 -7.713007317401496e-07 2.6548365172599577e-05 -4.6094618434217515e-05" free_energy=-24.62114397 pbc="T T T" -Sc 2.27405428 0.77556323 4.17740059 -0.00048155 0.00027108 -0.00049235 -Li 0.37717974 3.24726685 2.36834868 0.00017174 -0.00017779 0.00004741 -S 0.55661171 0.76088929 2.18767797 -0.00029660 0.00064501 0.00016743 -S 2.35307187 3.51378980 0.66095736 0.00060641 -0.00073830 0.00027751 -4 -Lattice="3.94134224 -2.27553531 -2e-07 0.0 4.55107016 -2e-07 0.0 0.0 4.22644789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.92773337 stress="-0.2867552199398565 -0.1311602940037109 -0.05817720157685128 -0.1311602940037109 -0.21236554805681013 -0.08790408142373014 -0.05817720157685128 -0.08790408142373014 -0.16505923740040135" free_energy=-15.94619268 pbc="T T T" -Sc 1.31589195 -0.42320630 1.19138761 -2.86603108 -5.39304894 -11.50467433 -Li 0.24593223 2.15287510 2.38937060 2.47975906 -1.43859119 0.59824115 -S 3.32683015 2.17111058 2.19382022 -1.12573902 4.11881721 0.02337001 -S 2.36480534 0.45510715 2.53586921 1.51201104 2.71282291 10.88306316 -4 -Lattice="3.94134224 -2.27553531 -2e-07 0.0 4.55107016 -2e-07 0.0 0.0 4.22644789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.24359463 stress="-0.038177837996074195 -0.007451882604577326 3.685861423350012e-05 -0.007451882604577326 -0.04644729183031155 6.353849424489119e-05 3.685861423350012e-05 6.353849424489119e-05 -0.10691593551306924" free_energy=-23.24360216 pbc="T T T" -Sc 1.74580615 -0.16637760 1.02027817 0.00475508 0.00097065 0.00408920 -Li -0.08983896 1.20645885 3.13527278 0.00066991 0.00021366 -0.00564399 -S 3.33534786 2.58592793 1.02123958 -0.00741725 -0.00069884 0.00029339 -S 2.26214457 0.72987738 3.13365715 0.00199225 -0.00048547 0.00126139 -4 -Lattice="3.78927003 -2.18769292 3.68e-06 -0.00036995 4.37450509 -0.00076832 0.00049432 0.00086615 4.99032832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.48019911 stress="1.215627524902653e-06 -1.3528471030351964e-07 -2.8323968413258226e-07 -1.3528471030351964e-07 -3.56937551438274e-06 -4.1967907362439027e-07 -2.8323968413258226e-07 -4.1967907362439027e-07 -7.557219249619449e-08" free_energy=-24.4805551 pbc="T T T" -Sc 2.05951500 0.50045567 1.20530360 -0.00028826 -0.00059538 -0.00004669 -Li 3.32218628 -1.68769907 3.70051414 0.00052142 0.00067663 0.00049271 -S 3.32240659 2.68755918 1.20475997 -0.00021837 -0.00022824 -0.00029642 -S 2.05903277 0.49977832 3.70045395 -0.00001479 0.00014699 -0.00014959 -4 -Lattice="4.2173139 -1.8e-07 -1.8e-07 0.0 4.2173139 -1.8e-07 0.0 0.0 4.2173139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.9552886 stress="-0.21756279364877373 -0.04422662167833825 0.029705225967057127 -0.04422662167833825 -0.09074146434455325 0.05166179548835918 0.029705225967057127 0.05166179548835918 -0.049314876427636364" free_energy=-17.97978993 pbc="T T T" -Sc 3.45157305 0.10899937 1.01786049 1.60621940 3.38458519 -4.10598771 -Li 1.23980004 0.21710368 2.51909672 -0.02064573 0.38622833 1.34250335 -S 2.52868277 2.76359426 2.07128955 -1.72283916 -4.61132548 3.48557514 -S 0.42173139 2.10865697 1.68692566 0.13726550 0.84051196 -0.72209078 -4 -Lattice="4.2173139 -1.8e-07 -1.8e-07 0.0 4.2173139 -1.8e-07 0.0 0.0 4.2173139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.63017127 stress="-0.12090484745263361 4.131628132667857e-05 0.0016385376467977484 4.131628132667857e-05 0.016722620491504803 -0.0001903553054267611 0.0016385376467977484 -0.0001903553054267611 0.006058914188345145" free_energy=-19.68934411 pbc="T T T" -Sc 3.42446656 0.24795594 0.86507733 0.00356855 -0.00322852 -0.00185648 -Li 1.31063552 0.23906656 2.83057010 0.00166020 0.00501053 0.00649432 -S 2.47633882 2.35555936 2.14590339 -0.00550714 -0.00686537 -0.00276934 -S 0.43034631 2.35577242 1.45362161 0.00027839 0.00508336 -0.00186850 -4 -Lattice="5.73556284 0.0003585 0.06890011 0.00128355 3.3211197 0.00100815 -0.04424023 -0.00089916 3.69242568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.92801926 stress="2.6376742396165163e-06 -1.3574964031830668e-05 4.3779567801317905e-06 -1.3574964031830668e-05 -1.947632339337154e-05 -1.6410475386210307e-05 4.3779567801317905e-06 -1.6410475386210307e-05 -4.259347509759893e-05" free_energy=-23.92919731 pbc="T T T" -Sc 4.55507050 0.19316435 0.72875914 -0.00017641 0.00022226 -0.00016940 -Li 1.53226159 0.19292362 2.53826220 -0.00009695 -0.00030242 0.00076471 -S 3.58316024 1.85395937 2.56409269 -0.00007449 0.00073577 -0.00035102 -S 0.64742186 1.85273269 0.68218940 0.00034784 -0.00065561 -0.00024429 -4 -Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.51060081 stress="-0.3439254120652814 -0.0246669969321275 0.014223756915527202 -0.0246669969321275 -0.9417113023510673 0.06803462279057118 0.014223756915527202 0.06803462279057118 -0.30317329245976726" free_energy=-11.54252262 pbc="T T T" -Li 3.31931367 0.59856205 2.47476893 1.03181785 0.50000418 2.59206321 -S 0.29566411 3.88477222 1.26509789 -5.97833171 15.28150843 -2.74222691 -S 0.42206838 2.29965698 1.42828051 0.06087718 -19.70258713 2.22513974 -Sc 1.77343886 0.48319709 1.20592809 4.88563669 3.92107451 -2.07497604 -4 -Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13943491 stress="-0.30997210780795337 6.276720599616929e-05 -0.0001375802250128552 6.276720599616929e-05 -0.4190569374522233 5.521923666307439e-05 -0.0001375802250128552 5.521923666307439e-05 -0.35430774476446536" free_energy=-16.18814544 pbc="T T T" -Li 3.67022015 0.60779690 2.74936840 -0.00361185 0.00236875 -0.00213736 -S 0.12206622 4.03243023 1.37688995 0.00261110 -0.00143959 0.00189649 -S 0.12224023 2.01683438 1.37813154 0.00056498 -0.00066853 -0.00022178 -Sc 1.89595838 0.60912678 0.86968551 0.00043577 -0.00026062 0.00046265 -4 -Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13943491 stress="-0.30997210780795337 6.276720599616929e-05 -0.0001375802250128552 6.276720599616929e-05 -0.4190569374522233 5.521923666307439e-05 -0.0001375802250128552 5.521923666307439e-05 -0.35430774476446536" free_energy=-16.18814544 pbc="T T T" -Li 3.67022015 0.60779690 2.74936840 -0.00361185 0.00236875 -0.00213736 -S 0.12206622 4.03243023 1.37688995 0.00261110 -0.00143959 0.00189649 -S 0.12224023 2.01683438 1.37813154 0.00056498 -0.00066853 -0.00022178 -Sc 1.89595838 0.60912678 0.86968551 0.00043577 -0.00026062 0.00046265 -4 -Lattice="3.04817588 -0.36914932 1.06616435 0.0 5.65817852 1.78411032 0.0 0.0 4.85225821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08816658 stress="-0.18154121781827465 0.04392339834222602 -0.058068243988946375 0.04392339834222602 -0.20794821061840327 -0.018950712927541927 -0.058068243988946375 -0.018950712927541927 -0.07826256996397185" free_energy=-18.09578018 pbc="T T T" -Sc 0.15511307 0.69679327 0.73190840 0.93425619 -2.31159514 3.48706319 -S 1.82890553 4.87087108 2.24539790 -0.03127996 -3.58612472 -2.14694660 -S 2.13372312 2.00486688 5.82699156 -1.08558470 4.79669514 -1.23464782 -Na 1.28212036 2.38051293 3.39658075 0.18260846 1.10102472 -0.10546877 -4 -Lattice="3.04817588 -0.36914932 1.06616435 0.0 5.65817852 1.78411032 0.0 0.0 4.85225821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.27344714 stress="-0.07197468030860435 -0.008029811509530173 -0.032519099844301014 -0.008029811509530173 -0.05167646378378611 0.03309721840375016 -0.032519099844301014 0.03309721840375016 0.024251087779947215" free_energy=-20.27420443 pbc="T T T" -Sc 0.39193805 -0.79825440 -0.09823213 -0.00270056 0.00047839 -0.00022374 -S 2.56713837 5.55432903 0.65238222 -0.00226187 0.00152685 -0.00274951 -S 1.69444759 2.91073514 7.09027104 -0.00196668 0.00273169 -0.00051443 -Na 0.74633809 2.28623434 4.55645752 0.00692912 -0.00473694 0.00348768 -4 -Lattice="3.52379551 -0.41098707 1.25764199 0.65555288 6.88652342 0.41275245 0.62327058 -0.77021889 3.63456983" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43088988 stress="3.452345345819692e-05 1.341379578318211e-05 8.553033306126746e-06 1.341379578318211e-05 2.155056412117632e-05 -2.1175649151002768e-05 8.553033306126746e-06 -2.1175649151002768e-05 2.4802134473887337e-06" free_energy=-22.43089374 pbc="T T T" -Sc 1.09002339 5.81197741 0.22266970 0.00022833 0.00012131 -0.00028416 -S 3.26340454 -0.49201559 3.33932811 0.00006917 -0.00013623 -0.00048552 -S 2.41497425 4.00357800 1.55207559 0.00021107 0.00019647 -0.00001514 -Na 1.59792962 1.75208330 3.10667650 -0.00050857 -0.00018155 0.00078482 -4 -Lattice="4.42376018 -1.5e-07 1.27315715 0.0 2.99788111 -1.3e-07 0.0 0.0 3.81993355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.02937089 stress="-0.6317811209694068 -0.19483902331824615 -0.42856422148835793 -0.19483902331824615 -1.136598172029699 0.25814039341273604 -0.42856422148835793 0.25814039341273604 -1.129365767125292" free_energy=-0.05236707 pbc="T T T" -Li 1.52817269 0.27674569 2.33418288 2.81462543 0.02716979 0.60478229 -S 3.40712647 1.43917360 2.17116459 -25.01046704 -10.45410088 -19.28566273 -S 4.33941708 2.83407497 2.16549445 10.01495951 20.23999717 -20.14631299 -Sc 0.00000000 1.79872867 2.29196020 12.18088209 -9.81306609 38.82719343 -16 -Lattice="6.5880178 -2.65248066 -2.0068233 0.0 7.10194566 -2.0068233 0.0 0.0 7.38003875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.39649011 stress="-0.01774408129598392 -0.003163971714597123 -0.007018440497768123 -0.003163971714597123 0.00930933609713549 0.0011515166093728087 -0.007018440497768123 0.0011515166093728087 -0.04717238862358514" free_energy=-75.50825603 pbc="T T T" -Sc 3.03815802 1.23368981 3.11542934 2.12971015 2.97441277 -0.83399884 -Sc 2.19600591 -0.88416021 1.17606859 3.68638215 -0.79096540 -1.53522328 -Sc 1.64700445 1.11236625 5.76162390 -0.01743261 1.46509121 0.92176236 -Sc 1.64700445 5.84699671 1.96372872 -0.25232095 -1.20580789 2.09255940 -S 0.00000000 2.95914405 -0.83617638 -0.35878282 -3.14941885 -0.76468223 -S 0.00000000 3.55097283 2.07160452 -0.06272228 -0.89114266 1.98024084 -S 5.49001481 1.34057229 2.24426146 -0.09203463 0.55778341 -1.11672117 -S 4.39201189 3.55813880 3.92203586 -0.44529845 0.29756841 0.68112382 -S 2.19600591 5.62595667 4.25650642 -0.99581650 1.68256471 0.03833523 -S 4.39201189 4.74179643 -1.33246055 0.13898001 0.05931864 -0.35298786 -S 4.39201189 2.96631001 1.01425496 -0.12063979 -0.70594145 0.89493033 -S 0.54900146 5.10541920 0.17265694 -2.22150789 0.40808219 -2.20318358 -Li 0.54900146 0.96261759 2.57331035 -2.04791553 0.69472641 0.00324378 -Li 4.39201189 0.00716597 -1.22458483 0.86371484 -0.26351083 0.23965515 -Li 4.39201189 -1.17649167 3.41490838 1.37517303 -0.63511582 -0.19051802 -Li 0.00000000 0.00000000 0.00000000 -1.57948873 -0.49764484 0.14546408 -16 -Lattice="6.5880178 -2.65248066 -2.0068233 0.0 7.10194566 -2.0068233 0.0 0.0 7.38003875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.39649011 stress="-0.01774408129598392 -0.003163971714597123 -0.007018440497768123 -0.003163971714597123 0.00930933609713549 0.0011515166093728087 -0.007018440497768123 0.0011515166093728087 -0.04717238862358514" free_energy=-75.50825603 pbc="T T T" -Sc 3.03815802 1.23368981 3.11542934 2.12971015 2.97441277 -0.83399884 -Sc 2.19600591 -0.88416021 1.17606859 3.68638215 -0.79096540 -1.53522328 -Sc 1.64700445 1.11236625 5.76162390 -0.01743261 1.46509121 0.92176236 -Sc 1.64700445 5.84699671 1.96372872 -0.25232095 -1.20580789 2.09255940 -S 0.00000000 2.95914405 -0.83617638 -0.35878282 -3.14941885 -0.76468223 -S 0.00000000 3.55097283 2.07160452 -0.06272228 -0.89114266 1.98024084 -S 5.49001481 1.34057229 2.24426146 -0.09203463 0.55778341 -1.11672117 -S 4.39201189 3.55813880 3.92203586 -0.44529845 0.29756841 0.68112382 -S 2.19600591 5.62595667 4.25650642 -0.99581650 1.68256471 0.03833523 -S 4.39201189 4.74179643 -1.33246055 0.13898001 0.05931864 -0.35298786 -S 4.39201189 2.96631001 1.01425496 -0.12063979 -0.70594145 0.89493033 -S 0.54900146 5.10541920 0.17265694 -2.22150789 0.40808219 -2.20318358 -Li 0.54900146 0.96261759 2.57331035 -2.04791553 0.69472641 0.00324378 -Li 4.39201189 0.00716597 -1.22458483 0.86371484 -0.26351083 0.23965515 -Li 4.39201189 -1.17649167 3.41490838 1.37517303 -0.63511582 -0.19051802 -Li 0.00000000 0.00000000 0.00000000 -1.57948873 -0.49764484 0.14546408 -4 -Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.84098088 stress="-0.957802675989466 0.1002852935463331 -0.19596952774359194 0.1002852935463331 -1.113461679342962 -0.25025300046495347 -0.19596952774359194 -0.25025300046495347 -0.3371372393702076" free_energy=-9.86111629 pbc="T T T" -Li 0.69722117 0.84643492 2.13449650 1.21407201 -2.30202928 2.66370906 -S 2.86570052 1.12148377 1.95950664 -7.56556134 -2.72229747 1.62321499 -S 1.06410838 2.86583007 2.15012033 0.69861742 -3.47685726 2.44432377 -Sc 3.05322860 3.01091829 2.23784960 5.65287191 8.50118400 -6.73124782 -4 -Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.66115343 stress="-0.5454264022674722 0.017777939735369282 0.027145062726158086 0.017777939735369282 -0.5346396671000532 0.036188408660619 0.027145062726158086 0.036188408660619 -0.21874889202602452" free_energy=-16.69972024 pbc="T T T" -Li 0.88606641 0.58094531 2.63707177 -0.00669313 -0.00010229 0.00550571 -S 2.73885383 1.26676336 2.10043704 0.00307852 0.00109645 0.00152286 -S 1.02356958 2.55296813 2.10085963 0.00338453 -0.00182904 -0.00144509 -Sc 3.03176885 3.44399028 1.64360464 0.00023009 0.00083488 -0.00558347 -4 -Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.66115343 stress="-0.5454264022674722 0.017777939735369282 0.027145062726158086 0.017777939735369282 -0.5346396671000532 0.036188408660619 0.027145062726158086 0.036188408660619 -0.21874889202602452" free_energy=-16.69972024 pbc="T T T" -Li 0.88606641 0.58094531 2.63707177 -0.00669313 -0.00010229 0.00550571 -S 2.73885383 1.26676336 2.10043704 0.00307852 0.00109645 0.00152286 -S 1.02356958 2.55296813 2.10085963 0.00338453 -0.00182904 -0.00144509 -Sc 3.03176885 3.44399028 1.64360464 0.00023009 0.00083488 -0.00558347 -4 -Lattice="3.94722259 -2.27893033 -2e-07 0.0 4.5578602 -2e-07 0.0 0.0 4.48948976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.58758334 stress="-0.2118157219211871 -0.04561437767922771 0.06448262748236452 -0.04561437767922771 0.01900954528645685 -0.005852991554275463 0.06448262748236452 -0.005852991554275463 -0.09519740152857935" free_energy=-16.58776262 pbc="T T T" -Na 2.89590784 0.74236621 2.34349064 3.02686976 1.45048128 -1.89811134 -S 2.76305581 1.59525091 -0.00000028 2.65759962 1.39484944 2.56771509 -S 1.18416678 -0.22789308 3.14264275 -3.05542699 -2.20995240 0.23315246 -Sc 0.66731690 1.82314404 0.44894898 -2.62904239 -0.63537832 -0.90275621 -4 -Lattice="3.94722259 -2.27893033 -2e-07 0.0 4.5578602 -2e-07 0.0 0.0 4.48948976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05618508 stress="-0.023020624006848574 -0.005048073892104069 -0.011677928292735703 -0.005048073892104069 -0.016478291592357256 0.020559497050676227 -0.011677928292735703 0.020559497050676227 -0.12015922010762624" free_energy=-19.05666131 pbc="T T T" -Na 3.05594944 1.21730428 2.57957905 0.00517561 -0.00145387 0.00628459 -S 2.62592401 1.96910320 0.43015429 -0.00194029 0.00071843 0.00205181 -S 1.46534453 -0.58451473 3.13878161 0.00141188 -0.00184876 -0.00008664 -Sc 0.36322930 1.33097535 -0.21343281 -0.00464720 0.00258420 -0.00824975 -4 -Lattice="3.30539447 -1.90742095 0.0929851 0.00048178 3.81628632 -0.09271536 -0.09838387 0.17317892 7.12717396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.31898672 stress="5.207678037290207e-06 9.490838776818083e-08 -2.6956953084507276e-06 9.490838776818083e-08 5.161172552793251e-06 -5.469496862102759e-07 -2.6956953084507276e-06 -5.469496862102759e-07 -7.060145462834106e-07" free_energy=-22.31898718 pbc="T T T" -Na 2.34980553 1.38857382 3.61343646 0.00026196 -0.00003118 -0.00089745 -S 2.38565502 1.32317419 0.92302016 -0.00026910 -0.00002647 0.00045670 -S 1.22430986 -0.47952363 5.30303940 0.00008999 -0.00000061 0.00018326 -Sc 0.10188686 1.46425254 6.71848298 -0.00008284 0.00005826 0.00025750 -4 -Lattice="5.08306606 -1.7e-07 1.46461909 0.0 4.13311405 -1.8e-07 0.0 0.0 4.40457542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.67770509 stress="0.0007226215418259585 -0.03041884858216501 0.042609197134528556 -0.03041884858216501 -0.14030691609253074 0.010527131217017946 0.042609197134528556 0.010527131217017946 0.034532408238720946" free_energy=-17.67856258 pbc="T T T" -Na 2.67521157 1.68841581 4.04486848 -2.55822578 -1.94250175 -0.83864428 -S 0.58584761 0.82662275 1.76183017 -1.20913388 0.93356219 -1.39532304 -S 3.04983964 3.71980254 4.40243163 2.00058062 -0.50134698 1.55220248 -Sc 4.29045569 2.89317973 2.20228774 1.76677904 1.51028654 0.68176484 -4 -Lattice="5.08306606 -1.7e-07 1.46461909 0.0 4.13311405 -1.8e-07 0.0 0.0 4.40457542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.08456431 stress="-0.03767959309620704 7.312708129612972e-06 0.018975689574610977 7.312708129612972e-06 -0.03860433832764114 -6.329401433243034e-05 0.018975689574610977 -6.329401433243034e-05 0.001931323575583659" free_energy=-21.08456432 pbc="T T T" -Na 2.04783129 1.24781339 3.66041796 0.00516009 -0.00002327 0.00378868 -S 0.60080011 1.24981126 1.42584155 -0.00368587 0.00087314 -0.00659568 -S 3.42777327 3.31374908 4.75124520 0.00254980 0.00524567 -0.00336464 -Sc 4.52494983 3.31664714 2.57391326 -0.00402402 -0.00609554 0.00617164 -4 -Lattice="6.42316168 0.00015402 0.79005255 -0.0001304 4.08358322 0.00056132 -0.48235792 0.00060164 4.05484089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.83060217 stress="5.252229929430762e-08 4.013165537760418e-07 1.0941371739182477e-05 4.013165537760418e-07 4.524357618188508e-06 6.218009844024308e-06 1.0941371739182477e-05 6.218009844024308e-06 -4.687922606341405e-06" free_energy=-21.83060217 pbc="T T T" -Na 2.17048926 1.23431505 3.47308623 -0.00072859 0.00004111 0.00056501 -S 0.55323114 1.23392983 1.22377615 0.00062363 -0.00008422 0.00024477 -S 4.02573681 3.27614376 3.71584212 0.00010737 -0.00005389 -0.00024256 -Sc 5.62185424 3.27584255 1.85011078 -0.00000241 0.00009700 -0.00056722 -4 -Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.16280704 stress="-0.28815595238774316 0.13599522575807144 -0.005791163913855557 0.13599522575807144 -0.8627161489161084 0.04920064892136517 -0.005791163913855557 0.04920064892136517 -0.06393585737685482" free_energy=-12.17615468 pbc="T T T" -Li 3.56617830 1.44097175 1.56343005 0.88215452 -0.44197545 -1.63814755 -S 1.36821891 0.73815921 1.89804254 -4.36929454 0.51179405 1.50942392 -S 0.87615263 2.44317329 1.53003226 -1.75824560 4.16666328 -3.01447084 -Sc 3.03348230 3.26772236 2.09949052 5.24538562 -4.23648188 3.14319446 -4 -Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56319409 stress="0.07800115661879967 -4.273024528707442e-05 -0.01416614506499732 -4.273024528707442e-05 -0.22840214513758061 4.372376870973251e-05 -0.01416614506499732 4.372376870973251e-05 -0.26538287417257017" free_energy=-17.63476844 pbc="T T T" -Li 3.23712261 1.06731598 0.71574206 -0.00203337 0.00827473 -0.00320010 -S 1.23188069 1.06191290 2.82736186 -0.00498327 -0.00231412 0.00157640 -S 1.01560814 2.87686901 1.16299071 -0.00222379 -0.00492270 0.00343505 -Sc 3.35942070 2.88392873 2.38490071 0.00924042 -0.00103791 -0.00181135 -4 -Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56319409 stress="0.07800115661879967 -4.273024528707442e-05 -0.01416614506499732 -4.273024528707442e-05 -0.22840214513758061 4.372376870973251e-05 -0.01416614506499732 4.372376870973251e-05 -0.26538287417257017" free_energy=-17.63476844 pbc="T T T" -Li 3.23712261 1.06731598 0.71574206 -0.00203337 0.00827473 -0.00320010 -S 1.23188069 1.06191290 2.82736186 -0.00498327 -0.00231412 0.00157640 -S 1.01560814 2.87686901 1.16299071 -0.00222379 -0.00492270 0.00343505 -Sc 3.35942070 2.88392873 2.38490071 0.00924042 -0.00103791 -0.00181135 -4 -Lattice="3.08450588 -1.78084054 -1.6e-07 0.0 3.56168072 -1.6e-07 0.0 0.0 4.3443882" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.75299457 stress="-1.9709252223785791 0.4296338812797636 -0.06487001602738654 0.4296338812797636 -2.466366752859561 0.02262033157861443 -0.06487001602738654 0.02262033157861443 -0.32136967186732773" free_energy=16.72089119 pbc="T T T" -Li 2.20318174 -0.81162642 2.71685587 6.28247774 3.70601099 8.81002838 -S 1.43052948 0.64964539 2.00648018 -14.36107103 -40.67503321 1.29210712 -S 2.92902735 1.12528838 2.27480301 1.84567975 11.57289914 14.09368237 -Sc 1.23380235 2.13700850 1.73775539 6.23291354 25.39612308 -24.19581788 -4 -Lattice="4.29572334 0.06093458 0.06181768 0.0 4.2961555 0.06181768 0.0 0.0 4.29660022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.24404087 stress="-0.19410850729722495 0.001458693467161595 9.80500825942398e-05 0.001458693467161595 -0.08503476149962305 -0.0036836290914375575 9.80500825942398e-05 -0.0036836290914375575 0.014127267771950253" free_energy=-17.2440483 pbc="T T T" -Sc 3.30985007 0.07615662 1.06111488 5.57491750 -0.13724345 0.79897759 -S 0.07373966 2.19135014 3.00762015 -2.51456588 0.00832391 -0.12710831 -S 1.28871700 0.01828037 0.44820533 -1.48338368 0.01730201 -1.21030847 -Na 2.20305604 2.17280482 1.71864011 -1.57696794 0.11161752 0.53843919 -4 -Lattice="4.29572334 0.06093458 0.06181768 0.0 4.2961555 0.06181768 0.0 0.0 4.29660022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33171459 stress="-0.07241572489184583 0.004345817208669133 0.000708358339065835 0.004345817208669133 -0.0723453535117269 0.0006556745719304407 0.000708358339065835 0.0006556745719304407 -0.004501878167713181" free_energy=-20.3317211 pbc="T T T" -Sc 3.86224598 0.07520291 1.57449942 0.00085735 -0.00040368 -0.00076690 -S -0.43725670 2.15102163 2.82356697 -0.00404573 0.00113516 0.00048448 -S 1.72524141 0.04962347 0.26326063 0.00210445 -0.00113108 0.00033674 -Na 1.72513208 2.18274390 1.57425341 0.00108392 0.00039960 -0.00005433 -4 -Lattice="4.65680464 0.0329825 0.03875148 -0.03307738 4.65686978 0.03887369 -0.01630997 -0.01635771 3.94796689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89370797 stress="3.488297686686604e-05 -1.1322291041135132e-05 3.802538946647449e-05 -1.1322291041135132e-05 1.1293948348194498e-06 3.7127354891933277e-05 3.802538946647449e-05 3.7127354891933277e-05 4.445217154925046e-05" free_energy=-20.89372626 pbc="T T T" -Sc 4.18369266 0.04364621 1.43040213 0.00049909 -0.00053162 -0.00003456 -S 4.16244970 2.36229669 2.55323929 0.00028066 0.00091957 -0.00007920 -S 1.86495914 0.03196183 0.30744948 -0.00086417 -0.00047067 0.00005537 -Na 1.84234760 2.35197222 1.43018711 0.00008442 0.00008273 0.00005839 -4 -Lattice="3.84828227 -1.6e-07 0.23438246 0.0 3.39355429 -1.5e-07 0.0 0.0 3.73702883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.69978174 stress="-1.308149664381871 -0.0858207727069088 -0.09687895269155584 -0.0858207727069088 -1.5186745422206076 -0.027274753215522644 -0.09687895269155584 -0.027274753215522644 -0.11801507754843404" free_energy=-3.72303882 pbc="T T T" -Li 0.38056091 2.09392333 2.58838205 -3.54084940 0.28710857 4.67356588 -S 0.85265517 0.42155396 1.63090585 -10.43815078 0.13342530 -5.92547159 -S 1.93635712 1.79651746 1.82149755 -1.23635896 -5.79836234 -4.07065558 -Sc 2.69379759 0.00000013 2.03258214 15.21535914 5.37782847 5.32256129 -4 -Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.46637362 stress="-0.25364656991879136 0.05691339981260573 -0.1661121550426259 0.05691339981260573 -0.3873976022319449 -0.06405912997204559 -0.1661121550426259 -0.06405912997204559 -0.2586861210239425" free_energy=-14.49464764 pbc="T T T" -Sc 0.88501922 3.51368105 3.30152430 8.09663632 1.48350665 12.57125184 -Li 1.56051044 1.15458231 2.35227530 -2.11132039 2.51621383 0.51719763 -S 3.12137255 2.76474296 1.77736650 -4.64043640 -10.43480625 -8.91206907 -S 2.90518603 0.00000015 1.85980728 -1.34487953 6.43508577 -4.17638039 -4 -Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.55052572 stress="-0.08089512894981822 1.0767539468517503e-06 3.6161681082994873e-06 1.0767539468517503e-06 -0.12272495228511078 -0.0008929668373800303 3.6161681082994873e-06 -0.0008929668373800303 0.004421586994861235" free_energy=-19.60483448 pbc="T T T" -Sc 1.31101743 3.57701253 4.36245077 -0.00023882 -0.00373687 0.00021872 -Li 1.31109654 1.29935987 2.46402675 -0.00037957 -0.00659707 0.00082382 -S 2.92497329 2.40558870 1.21668060 0.00041898 0.00447221 0.00688424 -S 2.92500101 0.15104533 1.24781527 0.00019941 0.00586173 -0.00792677 -4 -Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.55052572 stress="-0.08089512894981822 1.0767539468517503e-06 3.6161681082994873e-06 1.0767539468517503e-06 -0.12272495228511078 -0.0008929668373800303 3.6161681082994873e-06 -0.0008929668373800303 0.004421586994861235" free_energy=-19.60483448 pbc="T T T" -Sc 1.31101743 3.57701253 4.36245077 -0.00023882 -0.00373687 0.00021872 -Li 1.31109654 1.29935987 2.46402675 -0.00037957 -0.00659707 0.00082382 -S 2.92497329 2.40558870 1.21668060 0.00041898 0.00447221 0.00688424 -S 2.92500101 0.15104533 1.24781527 0.00019941 0.00586173 -0.00792677 -4 -Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.44232173 stress="-0.09616233606196935 -0.020100983319753612 0.11722963467424478 -0.020100983319753612 -0.34228489434964554 0.05222065721332488 0.11722963467424478 0.05222065721332488 -0.4369165990578909" free_energy=-15.44233551 pbc="T T T" -Sc 3.39691286 -0.18701763 -0.20886855 5.47996197 7.76948333 -8.81154760 -Li 2.63880361 -0.91769295 2.39140518 -1.01399205 2.94096083 10.63850502 -S 1.78884851 0.87239334 2.34709947 0.00376617 2.41019637 -0.65792073 -S 2.83005562 -1.53043683 0.95909461 -4.46973609 -13.12064053 -1.16903670 -4 -Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.93049582 stress="0.051032724163191094 0.004967440740725606 0.003853219613776055 0.004967440740725606 0.04139928239427222 0.015259233827661657 0.003853219613776055 0.015259233827661657 -0.09762954249818998" free_energy=-21.98289521 pbc="T T T" -Sc 3.56709899 -0.21244599 -0.05765518 0.00000227 -0.00341531 0.00503749 -Li 3.14177506 -0.77148463 2.59735015 0.00087430 0.00410845 0.00701867 -S 2.10835411 1.17124542 2.09956266 -0.00098400 0.00232482 -0.00920821 -S 1.83739245 -1.95006893 0.84947307 0.00010743 -0.00301796 -0.00284796 -4 -Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.93049582 stress="0.051032724163191094 0.004967440740725606 0.003853219613776055 0.004967440740725606 0.04139928239427222 0.015259233827661657 0.003853219613776055 0.015259233827661657 -0.09762954249818998" free_energy=-21.98289521 pbc="T T T" -Sc 3.56709899 -0.21244599 -0.05765518 0.00000227 -0.00341531 0.00503749 -Li 3.14177506 -0.77148463 2.59735015 0.00087430 0.00410845 0.00701867 -S 2.10835411 1.17124542 2.09956266 -0.00098400 0.00232482 -0.00920821 -S 1.83739245 -1.95006893 0.84947307 0.00010743 -0.00301796 -0.00284796 -4 -Lattice="3.17739812 -1.1e-07 0.83225414 0.0 6.93373111 -3e-07 0.0 0.0 3.11292817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78079392 stress="-0.13620774469361174 0.07298290017589552 -0.01902401307964461 0.07298290017589552 -0.11507848482893054 -0.02573749368494093 -0.01902401307964461 -0.02573749368494093 -0.07946505460579494" free_energy=-17.8074414 pbc="T T T" -Sc 0.85162347 3.66683447 2.46933555 -2.11612769 1.42079639 1.92348176 -Li 2.60674612 6.17135702 1.77834311 -0.09939256 -0.91277845 -0.30792567 -S 2.40186667 2.22078205 1.82874665 0.78813681 1.16006486 -2.61988611 -S 0.95321944 0.69337315 1.49484754 1.42738344 -1.66808280 1.00433003 -4 -Lattice="3.17739812 -1.1e-07 0.83225414 0.0 6.93373111 -3e-07 0.0 0.0 3.11292817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.97487914 stress="-0.25165174639028165 1.0463721528796882e-05 0.03607903905197217 1.0463721528796882e-05 -0.002698485550139417 0.00026430272075032396 0.03607903905197217 0.00026430272075032396 -0.10052051194554544" free_energy=-20.01204825 pbc="T T T" -Sc 0.90744682 4.33916807 2.84872995 -0.00088210 0.00472801 0.00198222 -Li 2.49842589 5.58411895 1.71464932 0.00033162 -0.00300913 -0.00543961 -S 2.49770885 3.10029387 1.71035398 0.00062020 0.00148366 0.00559243 -S 0.90987413 -0.27123421 1.29753964 -0.00006971 -0.00320254 -0.00213504 -4 -Lattice="5.40596613 0.01139313 2.08609595 -0.00470229 4.61045212 -0.02055065 0.85208989 0.00903621 3.55925619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.72261131 stress="-3.5016114498030254e-07 1.9345807196040193e-06 -3.2178100298491143e-07 1.9345807196040193e-06 2.759402392098618e-06 -3.2940188562761488e-06 -3.2178100298491143e-07 -3.2940188562761488e-06 -3.281535838024382e-07" free_energy=-23.72268144 pbc="T T T" -Sc 2.25842865 2.50951035 3.56641381 0.00014475 0.00015360 0.00056626 -Li 4.52393767 4.38426412 2.83406792 0.00090699 -0.00005813 -0.00035493 -S 4.54182288 2.03632904 2.84730077 -0.00051234 0.00005162 -0.00085140 -S 1.83869880 4.20100656 1.78350063 -0.00053940 -0.00014710 0.00064006 -4 -Lattice="4.14783498 -1.8e-07 -1.8e-07 0.0 4.14783498 -1.8e-07 0.0 0.0 4.20238374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.22203119 stress="-0.1713875404403854 -0.018160921350525803 0.04913125152250381 -0.018160921350525803 -0.3197557731145742 0.028975155315161122 0.04913125152250381 0.028975155315161122 -0.03094024065539529" free_energy=-17.23991565 pbc="T T T" -Sc 0.96311135 2.72724870 2.85764940 -1.84655590 -0.22317287 3.51500175 -Li 3.88105076 0.07007282 1.88184004 0.35711112 3.64956213 -1.06892989 -S 1.96222380 0.85614918 2.14973273 -3.47634745 -5.42957188 1.15028420 -S 2.90348449 2.48870111 1.68095372 4.96579224 2.00318262 -3.59635606 -4 -Lattice="4.14783498 -1.8e-07 -1.8e-07 0.0 4.14783498 -1.8e-07 0.0 0.0 4.20238374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.32260045 stress="-0.01092693305639328 3.876744872795987e-06 0.03696171201176973 3.876744872795987e-06 -0.12718287682181612 2.3511633805510593e-05 0.03696171201176973 2.3511633805510593e-05 -0.02495104184583543" free_energy=-23.32260098 pbc="T T T" -Sc 0.83003325 2.57300250 3.37975626 -0.00142066 -0.00203086 -0.00013049 -Li 3.79039932 0.49801458 1.52104790 -0.00513738 0.00215388 -0.00786952 -S 1.72677402 0.49903582 2.77069462 0.00218650 -0.00075012 0.00538849 -S 3.36266384 2.57211891 0.89867715 0.00437154 0.00062710 0.00261152 -4 -Lattice="3.71537838 9.473e-05 0.00592321 0.00017704 4.99865264 -0.00021848 -0.00563526 -0.00018776 3.71717714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.60941009 stress="-3.8766531226118366e-05 1.4917986999501722e-05 2.7656957057502463e-05 1.4917986999501722e-05 -4.0157682470659105e-06 -2.2733342583549454e-05 2.7656957057502463e-05 -2.2733342583549454e-05 4.4377554307650526e-05" free_energy=-24.63022846 pbc="T T T" -Sc 1.24205824 3.09994900 2.82540976 -0.00064748 0.00001682 0.00070046 -Li 3.10126077 0.60105452 0.97167637 0.00021009 -0.00000677 -0.00054492 -S 1.24083700 0.60068976 2.82684820 0.00055611 -0.00001342 -0.00041526 -S 3.10212535 3.10022057 0.97027342 -0.00011873 0.00000338 0.00025973 -4 -Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.9389207 stress="-0.3766868376650326 0.02168657875724759 0.06836537738598863 0.02168657875724759 -0.37129330302733127 -0.009676916644969185 0.06836537738598863 -0.009676916644969185 -0.38685753834712305" free_energy=-17.95376529 pbc="T T T" -Li 2.34546625 1.55868963 0.41937875 1.27560860 0.45011406 -0.78260711 -S 4.72488826 3.13368313 1.31851339 -6.68715898 3.60206508 3.04423794 -S 1.38043248 0.01876824 1.69792012 8.33667894 0.40391902 0.78647604 -Sc 0.00000000 1.67003725 1.21188246 -2.92512856 -4.45609816 -3.04810687 -4 -Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50251575 stress="-0.2652376175716569 0.0023432115980605377 0.011235056513939115 0.0023432115980605377 -0.07720924236694492 0.0003937402604745336 0.011235056513939115 0.0003937402604745336 -0.2288347537345366" free_energy=-21.53470901 pbc="T T T" -Li 2.54581616 1.60279671 0.07597870 -0.00344676 -0.00672560 0.00524196 -S 4.24318068 3.25869921 1.56639943 0.00263217 0.00667799 -0.00158593 -S 1.67328137 -0.07313189 1.63912386 0.00037389 -0.00084480 0.00313888 -Sc -0.01149122 1.59281423 1.36619269 0.00044069 0.00089241 -0.00679491 -4 -Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50251575 stress="-0.2652376175716569 0.0023432115980605377 0.011235056513939115 0.0023432115980605377 -0.07720924236694492 0.0003937402604745336 0.011235056513939115 0.0003937402604745336 -0.2288347537345366" free_energy=-21.53470901 pbc="T T T" -Li 2.54581616 1.60279671 0.07597870 -0.00344676 -0.00672560 0.00524196 -S 4.24318068 3.25869921 1.56639943 0.00263217 0.00667799 -0.00158593 -S 1.67328137 -0.07313189 1.63912386 0.00037389 -0.00084480 0.00313888 -Sc -0.01149122 1.59281423 1.36619269 0.00044069 0.00089241 -0.00679491 -4 -Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.50592962 stress="-1.44466271718799 0.21045948499837203 0.15336943092285574 0.21045948499837203 -0.39773300795127925 -0.012123457381559616 0.15336943092285574 -0.012123457381559616 -0.20021963294522693" free_energy=-7.52969788 pbc="T T T" -Li 2.48283058 3.73871630 2.53263718 2.42933760 -1.89274654 1.66473700 -S 4.31613141 1.39666279 1.57046132 38.53292670 -2.26711271 -1.85223968 -S 2.87657330 1.59921918 1.69100249 -43.19422259 8.20930293 2.30058103 -Sc 0.89004868 3.45053041 1.18547875 2.23195830 -4.04944367 -2.11307835 -4 -Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20907389 stress="-0.22978186341664036 -0.00017947937591076353 -0.003268490653287156 -0.00017947937591076353 -0.011006797547198363 -0.00030420186118846156 -0.003268490653287156 -0.00030420186118846156 -0.2659650749099235" free_energy=-19.26377529 pbc="T T T" -Li 3.06051183 3.50382165 2.36250588 -0.00148255 0.00163116 -0.00171882 -S 4.39795750 1.59037920 2.32528671 -0.00001806 -0.00941577 0.00188557 -S 2.25530188 1.58571084 1.49936783 -0.00048649 0.00874751 0.00039397 -Sc 0.85181281 3.50521694 0.79241932 0.00198710 -0.00096290 -0.00056072 -4 -Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20907389 stress="-0.22978186341664036 -0.00017947937591076353 -0.003268490653287156 -0.00017947937591076353 -0.011006797547198363 -0.00030420186118846156 -0.003268490653287156 -0.00030420186118846156 -0.2659650749099235" free_energy=-19.26377529 pbc="T T T" -Li 3.06051183 3.50382165 2.36250588 -0.00148255 0.00163116 -0.00171882 -S 4.39795750 1.59037920 2.32528671 -0.00001806 -0.00941577 0.00188557 -S 2.25530188 1.58571084 1.49936783 -0.00048649 0.00874751 0.00039397 -Sc 0.85181281 3.50521694 0.79241932 0.00198710 -0.00096290 -0.00056072 -4 -Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.54842096 stress="-1.310791046957961 0.2675054225706999 -0.13707711881998272 0.2675054225706999 -0.5883433390067353 0.07028243732190653 -0.13707711881998272 0.07028243732190653 -0.18106374528492933" free_energy=-8.56341851 pbc="T T T" -Li 2.69358492 0.68775961 3.49771930 -0.81179623 -0.97727778 3.89213217 -S 3.02150823 1.93139892 2.01828501 26.43078699 -2.41689051 4.72947397 -S 1.56958712 2.25785754 1.69074050 -24.60633464 5.75162625 -10.52873622 -Sc 0.74688376 0.37344192 2.24065133 -1.01265613 -2.35745796 1.90713009 -4 -Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.24887639 stress="-0.2385806235951287 -3.73554321184113e-08 -3.7449054755299554e-08 -3.73554321184113e-08 0.07752047767866169 -6.418143834145755e-08 -3.7449054755299554e-08 -6.418143834145755e-08 -0.23858242582464728" free_energy=-20.27985195 pbc="T T T" -Li 2.94117853 0.37905141 4.22896316 0.00156641 0.00006421 -0.00004087 -S 2.94155518 2.24627503 2.36201671 0.00038323 -0.00147274 -0.00015257 -S 1.07459282 2.24650205 0.49472901 -0.00091241 -0.00039850 -0.00081153 -Sc 1.07423749 0.37862950 2.36168723 -0.00103724 0.00180704 0.00100497 -4 -Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.24887639 stress="-0.2385806235951287 -3.73554321184113e-08 -3.7449054755299554e-08 -3.73554321184113e-08 0.07752047767866169 -6.418143834145755e-08 -3.7449054755299554e-08 -6.418143834145755e-08 -0.23858242582464728" free_energy=-20.27985195 pbc="T T T" -Li 2.94117853 0.37905141 4.22896316 0.00156641 0.00006421 -0.00004087 -S 2.94155518 2.24627503 2.36201671 0.00038323 -0.00147274 -0.00015257 -S 1.07459282 2.24650205 0.49472901 -0.00091241 -0.00039850 -0.00081153 -Sc 1.07423749 0.37862950 2.36168723 -0.00103724 0.00180704 0.00100497 -16 -Lattice="5.66576321 -2.8e-07 -0.73655277 0.0 6.24274444 -2.7e-07 0.0 0.0 9.62777389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.67695539 stress="-0.030740785117315827 -0.01567301380135081 0.006221740337855266 -0.01567301380135081 -0.01524234078375587 -0.005928801404714643 0.006221740337855266 -0.005928801404714643 -0.029169499831213617" free_energy=-72.80518244 pbc="T T T" -Sc 3.15217592 2.04728791 6.52324090 -0.84712388 1.85550877 -0.54816444 -Sc 4.72146932 1.04045719 4.20009293 0.90701237 -0.30241093 -1.97987209 -Sc 4.72146932 2.60114330 -0.61379409 2.26682761 -0.05133068 -0.73403591 -Sc 2.36073469 1.56068599 -0.30689706 -1.30083373 -1.00623249 1.30454663 -S 3.30502852 -0.00000016 1.97728769 -0.39835639 0.20357460 0.47450413 -S 0.00000000 5.72251576 3.20925768 0.08532519 0.47693759 1.93055089 -S 1.41644080 5.72251569 0.61817602 0.34608869 0.69643796 -0.28310195 -S 0.00000000 4.16182965 1.60462883 0.79590816 0.46885563 1.09768707 -S 0.94429389 2.60114349 4.69112804 0.54692641 -0.72994498 0.19016623 -S 1.41644080 4.16182958 6.23437759 1.25213227 0.02636150 -0.11658154 -S 0.00000000 4.68205833 8.82545923 -0.88643945 -0.36522204 -2.19747472 -S 3.30502852 3.12137206 1.17497310 -0.51096945 0.31477231 1.34291997 -Li 2.36073469 -0.00000012 4.50698996 -1.45076452 -0.27846062 -0.56415499 -Li 0.94429389 0.52022864 7.09807160 -0.79093859 -0.94624725 0.20999481 -Li 3.30502852 3.64160074 4.38423101 -0.29141097 0.57431511 -0.91533518 -Li 3.77717549 5.72251557 6.72979499 0.27661629 -0.93691448 0.78835109 -16 -Lattice="5.66576321 -2.8e-07 -0.73655277 0.0 6.24274444 -2.7e-07 0.0 0.0 9.62777389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.66318781 stress="-0.03321134940380725 -0.0026014457556613477 0.011798895037278028 -0.0026014457556613477 -0.041503684591775565 -0.002308752419663319 0.011798895037278028 -0.002308752419663319 -0.03218884440109289" free_energy=-75.93690886 pbc="T T T" -Sc 2.59430816 2.28502269 6.31079927 -0.00600527 0.04196457 0.00715554 -Sc 5.01351874 1.07012457 4.48783863 0.04496469 -0.00133143 -0.00153562 -Sc 4.95411774 3.01430435 -0.49814128 -0.00133200 -0.06867021 -0.05258019 -Sc 2.17215792 1.59762932 -0.07706872 0.00728809 0.00619514 -0.00847388 -S 2.84768449 0.46535295 2.42644426 -0.02271825 0.00673119 -0.01692559 -S 0.26902166 6.19598215 3.40990346 -0.02339061 -0.05463788 0.00618168 -S 1.92105379 5.70254899 0.83177559 -0.01821240 0.01435417 -0.01011435 -S 5.48107060 4.75202967 1.34118304 0.02916845 -0.00595765 0.03377556 -S 1.09716649 2.49305498 4.34482368 0.05475330 -0.12115379 -0.07494175 -S 1.00094461 4.07489245 6.02541780 -0.03090353 0.10467377 0.10662905 -S 0.08533761 4.80077635 8.61594206 -0.03635733 -0.02249723 0.05615104 -S 3.18273472 3.31676278 1.07668837 -0.00104178 0.03126268 -0.04696305 -Li 2.14344355 5.76811584 4.61614844 -0.01995771 0.00922037 0.00514179 -Li 1.52257313 5.95534689 7.40104035 -0.00273064 -0.02286839 0.03508863 -Li 3.07745170 3.17390170 3.30582768 0.00062698 0.00158442 -0.06783469 -Li 4.03349258 5.12682652 6.50184241 0.02584798 0.08113027 0.02924581 -16 -Lattice="5.2116249 -2.3e-07 -2.3e-07 0.0 5.2116249 -2.3e-07 0.0 0.0 12.47474547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.4183143 stress="-0.0292767193897628 0.0017846973129418417 0.013060633327399008 0.0017846973129418417 -0.04567493296304627 -0.009444741830300961 0.013060633327399008 -0.009444741830300961 -0.02517392313455483" free_energy=-74.5415502 pbc="T T T" -Sc 5.05438429 2.46130434 9.17427603 0.66942997 0.56403612 1.14525614 -Sc 3.90871868 0.86860399 11.43518318 -4.67131774 2.22230436 1.17538685 -Sc 0.00000000 3.04011451 6.23737260 0.04261486 0.62593492 -1.05982713 -Sc 4.34302073 0.43430187 5.19781044 -2.82374342 3.05585207 -2.39795965 -S 3.04011451 3.47441648 -0.00000029 0.62948457 0.70224342 -0.50611084 -S 2.60581245 1.30290611 1.03956191 -0.33604651 -0.08109265 -0.18240091 -S 1.73720828 3.90871860 2.07912404 -0.27508071 -0.03915484 -0.61057540 -S 4.77732284 2.17151018 3.11868606 -1.11594094 -1.00859052 1.19509413 -S 2.60581245 0.86860405 3.11868621 1.00206654 -0.19002774 0.85719613 -S 0.43430206 4.34302071 4.15824824 3.01531679 -2.40902420 -0.77095020 -S 0.00000000 0.86860417 7.27693478 0.98433530 -0.66697992 1.92898054 -S 0.00000000 4.77732284 10.39562097 3.07154254 -2.48504951 -2.29832855 -Li 0.43430206 3.04011449 -0.00000015 0.31166379 0.62395850 0.17121528 -Li 2.60581245 1.73720817 8.31649683 -0.32931453 -0.23650353 -0.52287463 -Li 0.00000000 0.43430206 1.03956206 0.76197488 -0.49976288 1.67247889 -Li 2.17151039 4.77732275 6.23737243 -0.93698539 -0.17814358 0.20341937 -16 -Lattice="5.228486 0.39740328 0.14627445 0.43581493 5.39986951 -0.33287477 0.38132413 -0.76761312 13.04528227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.04002987 stress="0.0009925186270699576 -6.37568721661876e-05 -0.00036837622165857036 -6.37568721661876e-05 0.0008298543011669442 0.0006702637874367366 -0.00036837622165857036 0.0006702637874367366 0.0006168059545810594" free_energy=-83.25644936 pbc="T T T" -Sc 5.91445882 2.28376114 9.79352949 0.02257280 -0.05846103 0.07363277 -Sc 3.51933878 0.45058210 11.72686631 -0.14887383 -0.14503524 -0.08081410 -Sc 0.47348701 2.68845084 6.21206606 0.04792350 0.00937618 0.00353709 -Sc 4.71358117 0.23691244 5.41346765 -0.02577188 -0.03574197 0.00992986 -S 3.37984528 3.99522402 -0.74196771 -0.06269325 -0.04696917 -0.08596858 -S 1.81125027 1.55524183 0.62571766 -0.08795097 0.04622798 -0.09053616 -S 2.28623569 4.15902210 1.08037199 0.08892061 0.00221134 -0.02867371 -S 4.59727478 2.38230647 4.11989196 -0.00773631 0.01505780 0.02857860 -S 2.92350784 1.01454285 4.07317197 -0.00185044 0.01017510 0.02444689 -S 1.78162077 3.83873790 4.49769086 -0.02330839 0.02614595 -0.01727284 -S 0.39352974 0.56714185 7.52666176 0.04462842 0.02059058 0.00585136 -S 0.77217665 4.35876153 10.18896174 -0.01289320 0.11885125 0.01751712 -Li 0.66734361 3.56394630 -0.46444163 -0.04362723 0.07527822 0.05599746 -Li 3.35678232 1.19123499 8.38755372 0.05245137 -0.05764919 0.01957374 -Li 0.18307457 0.67636677 2.02107480 0.13476977 0.04551630 0.07698446 -Li 2.68360829 4.65783866 6.45618728 0.02343904 -0.02557410 -0.01278395 -16 -Lattice="5.228486 0.39740328 0.14627445 0.43581493 5.39986951 -0.33287477 0.38132413 -0.76761312 13.04528227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.04002987 stress="0.0009925186270699576 -6.37568721661876e-05 -0.00036837622165857036 -6.37568721661876e-05 0.0008298543011669442 0.0006702637874367366 -0.00036837622165857036 0.0006702637874367366 0.0006168059545810594" free_energy=-83.25644936 pbc="T T T" -Sc 5.91445882 2.28376114 9.79352949 0.02257280 -0.05846103 0.07363277 -Sc 3.51933878 0.45058210 11.72686631 -0.14887383 -0.14503524 -0.08081410 -Sc 0.47348701 2.68845084 6.21206606 0.04792350 0.00937618 0.00353709 -Sc 4.71358117 0.23691244 5.41346765 -0.02577188 -0.03574197 0.00992986 -S 3.37984528 3.99522402 -0.74196771 -0.06269325 -0.04696917 -0.08596858 -S 1.81125027 1.55524183 0.62571766 -0.08795097 0.04622798 -0.09053616 -S 2.28623569 4.15902210 1.08037199 0.08892061 0.00221134 -0.02867371 -S 4.59727478 2.38230647 4.11989196 -0.00773631 0.01505780 0.02857860 -S 2.92350784 1.01454285 4.07317197 -0.00185044 0.01017510 0.02444689 -S 1.78162077 3.83873790 4.49769086 -0.02330839 0.02614595 -0.01727284 -S 0.39352974 0.56714185 7.52666176 0.04462842 0.02059058 0.00585136 -S 0.77217665 4.35876153 10.18896174 -0.01289320 0.11885125 0.01751712 -Li 0.66734361 3.56394630 -0.46444163 -0.04362723 0.07527822 0.05599746 -Li 3.35678232 1.19123499 8.38755372 0.05245137 -0.05764919 0.01957374 -Li 0.18307457 0.67636677 2.02107480 0.13476977 0.04551630 0.07698446 -Li 2.68360829 4.65783866 6.45618728 0.02343904 -0.02557410 -0.01278395 -16 -Lattice="5.43714056 -3.13913499 -2.7e-07 0.0 6.27826935 -2.7e-07 0.0 0.0 10.97184878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.73898167 stress="-0.029414040423626185 -0.00709967254691325 0.005107068055901568 -0.00709967254691325 -0.03200661206402744 0.004573106525759635 0.005107068055901568 0.004573106525759635 -0.038553613426937354" free_energy=-75.83908528 pbc="T T T" -Sc 3.51171403 1.35807942 9.83035970 -0.38714477 0.87742378 -3.56963561 -Sc 1.81238017 -0.00000007 0.91432056 -1.35008048 -1.39940923 -1.81915860 -Sc 4.53095045 2.61594529 7.31456544 0.60753389 1.72300036 -1.85888857 -Sc 1.81238017 -1.04637832 3.65728280 -0.26119591 -0.38048903 2.59073496 -S 0.45309503 0.78478367 5.48592432 -0.44600576 -1.44552061 -0.68256374 -S 0.00000000 4.18551292 5.48592421 0.70388177 -0.29569454 -1.31686665 -S 3.17166531 0.78478352 7.31456562 -0.53536088 -3.26419438 0.72050732 -S 1.35928514 2.87754002 4.57160347 -0.09614397 1.02242110 0.25042330 -S 2.71857028 1.04637809 2.74296195 -1.06179732 0.49991179 2.36954583 -S 4.07785542 0.78478343 0.91432036 1.17420779 -0.87022737 3.62768525 -S 0.45309503 4.44710744 -0.00000022 2.29009316 0.52015464 -1.92782609 -S 2.26547525 2.87754000 8.22888629 -0.46002340 1.46661726 0.91753742 -Li 0.00000000 0.52318909 2.74296217 -1.09421301 1.00793394 0.92369619 -Li 4.98404553 -0.78478399 8.22888625 0.67090527 0.56082675 -0.68618207 -Li 3.62476039 -2.09275667 10.05752790 -0.49915462 0.24987461 0.09732776 -Li 0.90619011 -0.00000008 9.14320721 0.74449822 -0.27262907 0.36366330 -16 -Lattice="4.97314556 -3.60314351 -0.50565621 -0.04926428 6.94858752 0.33102903 -0.63688855 0.63010493 10.96006039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.11669763 stress="-0.002605618535311984 0.002056542129765173 0.010683665213797135 0.002056542129765173 0.004798537639477707 -0.0033437019367596557 0.010683665213797135 -0.0033437019367596557 0.0013050682258463776" free_energy=-87.29793809 pbc="T T T" -Sc 2.70991620 1.98813619 9.76167761 0.41909983 -0.03339673 0.61958060 -Sc 1.31657643 -0.22673300 0.84095146 0.02778326 -0.05001462 0.14240105 -Sc 2.95693516 2.55615919 6.46911547 -0.38716685 0.34616655 -0.95388692 -Sc 2.10060289 -1.17354226 4.18333413 -0.03646409 0.23921535 0.08947535 -S -0.89039380 1.36672003 5.68690954 -0.06325917 -0.42994778 0.48054111 -S -0.25223445 5.34018377 5.10453075 -0.38908722 0.38872385 0.56578202 -S 2.69386603 0.43127852 7.80634257 -0.01310468 -0.09298552 -0.16226597 -S 0.72176918 3.69135562 4.23474043 0.70216527 -0.00656120 0.19024401 -S 1.97604623 0.99093270 2.83126373 -0.84701091 -0.63857004 1.05404472 -S 3.58525738 1.48772454 1.26269420 0.10316636 0.26958998 -0.94704633 -S 0.85014297 4.78016022 -0.13547075 0.42626469 0.08412221 -0.35493991 -S 2.02529311 3.83372134 8.34294314 -0.01027644 -0.06517286 -0.23108313 -Li -0.29714458 1.46769023 3.34120632 0.20753584 0.02688771 0.09782714 -Li 4.68983739 -0.66898771 7.06927902 -0.02013665 0.14108130 -0.14933175 -Li 2.60804544 -1.46454449 9.70939072 -0.05909180 -0.08029634 -0.17558305 -Li 0.50738218 0.05161815 8.76726143 -0.06041745 -0.09884184 -0.26575894 -16 -Lattice="4.97314556 -3.60314351 -0.50565621 -0.04926428 6.94858752 0.33102903 -0.63688855 0.63010493 10.96006039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.11669763 stress="-0.002605618535311984 0.002056542129765173 0.010683665213797135 0.002056542129765173 0.004798537639477707 -0.0033437019367596557 0.010683665213797135 -0.0033437019367596557 0.0013050682258463776" free_energy=-87.29793809 pbc="T T T" -Sc 2.70991620 1.98813619 9.76167761 0.41909983 -0.03339673 0.61958060 -Sc 1.31657643 -0.22673300 0.84095146 0.02778326 -0.05001462 0.14240105 -Sc 2.95693516 2.55615919 6.46911547 -0.38716685 0.34616655 -0.95388692 -Sc 2.10060289 -1.17354226 4.18333413 -0.03646409 0.23921535 0.08947535 -S -0.89039380 1.36672003 5.68690954 -0.06325917 -0.42994778 0.48054111 -S -0.25223445 5.34018377 5.10453075 -0.38908722 0.38872385 0.56578202 -S 2.69386603 0.43127852 7.80634257 -0.01310468 -0.09298552 -0.16226597 -S 0.72176918 3.69135562 4.23474043 0.70216527 -0.00656120 0.19024401 -S 1.97604623 0.99093270 2.83126373 -0.84701091 -0.63857004 1.05404472 -S 3.58525738 1.48772454 1.26269420 0.10316636 0.26958998 -0.94704633 -S 0.85014297 4.78016022 -0.13547075 0.42626469 0.08412221 -0.35493991 -S 2.02529311 3.83372134 8.34294314 -0.01027644 -0.06517286 -0.23108313 -Li -0.29714458 1.46769023 3.34120632 0.20753584 0.02688771 0.09782714 -Li 4.68983739 -0.66898771 7.06927902 -0.02013665 0.14108130 -0.14933175 -Li 2.60804544 -1.46454449 9.70939072 -0.05909180 -0.08029634 -0.17558305 -Li 0.50738218 0.05161815 8.76726143 -0.06041745 -0.09884184 -0.26575894 -16 -Lattice="7.01444554 -3.1e-07 -3.1e-07 0.0 7.01444554 -3.1e-07 0.0 0.0 7.01444554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.67398189 stress="-0.01773817957461485 -0.005815059999657186 0.001308336542168073 -0.005815059999657186 0.022436903312226888 -0.017010248624394358 0.001308336542168073 -0.017010248624394358 -0.006440143587195702" free_energy=-73.79400116 pbc="T T T" -Sc 1.20619346 1.02151540 5.25668859 -0.78011975 -2.97699241 -0.29631649 -Sc 0.00000000 3.50722277 4.09175972 0.16056263 3.13230739 -0.29439517 -Sc 2.92268567 1.75361126 0.58453690 -0.54372849 -1.43615474 0.44465330 -Sc 5.26083415 2.92268543 1.75361102 0.43781487 3.13135905 -0.59244179 -S 4.67629705 4.67629684 3.50722236 1.02708941 -2.51613039 1.04648335 -S 2.92268567 4.09175975 1.16907397 -0.33659926 -2.57574034 -0.43287156 -S 1.16907428 6.42990838 0.58453677 0.44347854 1.58788935 -1.06456803 -S 3.50722277 6.42990828 2.33814805 -0.14985880 2.27760216 -0.04722527 -S 1.75361138 5.26083408 4.67629674 -1.41267393 0.13997128 -0.88946348 -S 0.00000000 6.42990844 3.50722249 1.81192720 0.63432430 1.94867771 -S 5.26083415 0.58453687 1.16907402 -1.38830727 1.09747441 0.01890906 -S 5.84537126 5.26083390 0.58453661 1.03184150 -2.27712881 -0.95350431 -Li 3.50722277 -0.00000015 5.26083400 1.09145161 -1.37282590 -0.30514226 -Li 0.58453710 3.50722274 -0.00000018 0.48041097 1.17793054 0.16376171 -Li 5.84537126 1.75361113 5.84537092 -1.32424442 -0.39189472 0.47483070 -Li 3.50722277 2.33814833 3.50722251 -0.54904482 0.36800883 0.77861252 -16 -Lattice="7.01444554 -3.1e-07 -3.1e-07 0.0 7.01444554 -3.1e-07 0.0 0.0 7.01444554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.67398189 stress="-0.01773817957461485 -0.005815059999657186 0.001308336542168073 -0.005815059999657186 0.022436903312226888 -0.017010248624394358 0.001308336542168073 -0.017010248624394358 -0.006440143587195702" free_energy=-73.79400116 pbc="T T T" -Sc 1.20619346 1.02151540 5.25668859 -0.78011975 -2.97699241 -0.29631649 -Sc 0.00000000 3.50722277 4.09175972 0.16056263 3.13230739 -0.29439517 -Sc 2.92268567 1.75361126 0.58453690 -0.54372849 -1.43615474 0.44465330 -Sc 5.26083415 2.92268543 1.75361102 0.43781487 3.13135905 -0.59244179 -S 4.67629705 4.67629684 3.50722236 1.02708941 -2.51613039 1.04648335 -S 2.92268567 4.09175975 1.16907397 -0.33659926 -2.57574034 -0.43287156 -S 1.16907428 6.42990838 0.58453677 0.44347854 1.58788935 -1.06456803 -S 3.50722277 6.42990828 2.33814805 -0.14985880 2.27760216 -0.04722527 -S 1.75361138 5.26083408 4.67629674 -1.41267393 0.13997128 -0.88946348 -S 0.00000000 6.42990844 3.50722249 1.81192720 0.63432430 1.94867771 -S 5.26083415 0.58453687 1.16907402 -1.38830727 1.09747441 0.01890906 -S 5.84537126 5.26083390 0.58453661 1.03184150 -2.27712881 -0.95350431 -Li 3.50722277 -0.00000015 5.26083400 1.09145161 -1.37282590 -0.30514226 -Li 0.58453710 3.50722274 -0.00000018 0.48041097 1.17793054 0.16376171 -Li 5.84537126 1.75361113 5.84537092 -1.32424442 -0.39189472 0.47483070 -Li 3.50722277 2.33814833 3.50722251 -0.54904482 0.36800883 0.77861252 -16 -Lattice="7.77859361 -3.4e-07 -3.4e-07 0.0 7.50703936 -3.3e-07 0.0 0.0 4.91022697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.30695191 stress="-0.10420325924281519 -0.03363179258170337 -0.0021491873837733637 -0.03363179258170337 -0.1351192499001169 0.024700867548697165 -0.0021491873837733637 0.024700867548697165 -0.13483033169098158" free_energy=-77.38797575 pbc="T T T" -Sc 6.84247199 0.25459891 0.30042265 2.07966045 -1.24881360 0.21855709 -Sc 0.00000000 2.50234643 2.04592781 -0.91901024 -0.05091740 -2.75061344 -Sc 3.88929680 -0.00000017 -0.00000017 -0.10790389 2.44854374 -1.04482508 -Sc 2.59286451 3.75351957 1.22755646 -0.58625516 -0.03384991 3.86964481 -Li 5.18572910 5.00469271 0.81837073 -0.68963665 -0.55577333 0.93727602 -Li 0.00000000 5.00469293 1.22755652 0.10780434 1.50589233 -0.33464907 -Li 5.83394521 2.50234617 -0.00000036 -1.69780175 1.47738204 -0.52108841 -Li 2.59286451 6.88145266 2.04592750 -0.81384769 -0.98668047 1.35466686 -S 1.94464840 1.25117317 1.22755660 0.29202295 0.05958087 0.54498454 -S 0.00000000 1.87675984 4.09185571 1.43378415 3.85074944 3.02195950 -S 0.64821611 6.25586608 3.68266992 1.97293299 -0.05360691 -0.94547005 -S 2.59286451 5.63027941 -0.00000036 0.08912405 0.22403297 -0.19525469 -S 3.24108070 2.50234629 4.50104115 1.63777592 -2.84039664 -3.80079267 -S 4.53751291 3.12793289 2.45511315 2.23753104 0.54406992 0.12616653 -S 5.83394521 6.25586585 4.09185526 -5.04291373 -3.89857075 -0.84799672 -S 7.13037750 -0.00000031 2.45511317 0.00673322 -0.44164231 0.36743477 -16 -Lattice="7.77859361 -3.4e-07 -3.4e-07 0.0 7.50703936 -3.3e-07 0.0 0.0 4.91022697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.31132441 stress="-0.04930452616426046 0.00017554627645206992 -0.0025449216940664522 0.00017554627645206992 -0.03797904262865649 -0.008647540864178863 -0.0025449216940664522 -0.008647540864178863 -0.04422114875488763" free_energy=-94.31258901 pbc="T T T" -Sc 6.87939752 -0.36626973 -1.14978743 -0.00019771 0.00056718 0.00166601 -Sc -0.13148499 1.99606239 1.45635787 -0.00042830 -0.00034453 -0.00412435 -Sc 4.04534224 0.50079547 0.67577308 -0.00142962 -0.00090294 0.00149473 -Sc 3.24275169 3.36108260 1.96791056 0.00131089 -0.00409353 -0.00417383 -Li 5.07842558 5.56129576 1.63546646 0.00117908 0.00109467 0.00967098 -Li 0.43161922 5.48130140 1.20035584 0.00039053 -0.00086125 0.00404368 -Li 5.81359291 3.58678605 -0.76536485 0.00441537 0.00066610 -0.00202591 -Li 2.23960606 6.38858927 3.33632797 -0.00292159 0.00078911 0.00040013 -S 2.06880798 1.10334492 1.97568183 -0.00212749 -0.00121230 -0.00089364 -S -0.16112509 1.95538700 3.97185747 -0.00136960 -0.00116666 -0.00378707 -S 0.29292931 5.11102150 3.66156613 -0.00239174 0.00053533 0.00471037 -S 2.78556859 5.58463224 1.13986129 0.00150917 -0.00168261 0.00169195 -S 3.52060944 2.61071286 4.41421173 0.00478347 -0.00051256 -0.00233699 -S 5.68604801 3.42478843 1.72274090 0.00094171 0.00167259 -0.00183697 -S 4.52739250 6.68069310 3.63907213 -0.00368320 0.00672462 -0.00427742 -S 6.54633658 -0.17635085 1.28893474 0.00001903 -0.00127321 -0.00022168 -16 -Lattice="8.07965641 -0.00262781 -0.09773924 0.08146101 8.14910063 0.40336836 -0.10191828 0.24172559 5.04035812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-96.48284578 stress="0.000457620583449722 -0.0003362023531032666 4.686737967909312e-05 -0.0003362023531032666 9.918819057579898e-05 8.738658284134163e-05 4.686737967909312e-05 8.738658284134163e-05 0.00010200196275389317" free_energy=-96.48362707 pbc="T T T" -Sc 6.70756590 8.22731468 4.26175579 -0.00425762 -0.01765751 -0.00139609 -Sc 7.86137781 2.21813338 1.41412392 0.05301392 -0.01949759 0.01128800 -Sc 3.78706145 0.31189226 0.64811666 -0.02369546 0.01027687 0.00486660 -Sc 3.92437206 3.52427081 1.71858069 0.00393783 0.00504366 0.00159158 -Li 5.34076423 6.15736909 2.41786790 -0.00097789 0.00675193 0.00004568 -Li 0.33660218 5.97830499 1.72867401 0.00614201 -0.01928353 0.00135929 -Li 6.38039624 4.09188815 4.16613900 0.01043144 -0.00299255 0.00080687 -Li 2.44030396 5.95112432 4.16247735 0.00243465 -0.01579650 0.00226603 -S 2.16833335 1.69671911 1.79989392 -0.07080687 0.04670265 -0.01168274 -S 7.89728856 2.19303638 3.97566268 0.02300636 -0.02068485 -0.00235102 -S -0.00997893 6.28700071 4.23812729 0.00718929 -0.01989023 0.00166301 -S 2.95951182 5.76062408 1.62873362 -0.01095335 0.02211370 -0.00114959 -S 4.11459595 2.94431639 4.39326633 0.00306030 0.02562357 -0.01164329 -S 6.40140736 4.21372791 1.63068848 0.00822268 -0.01106919 -0.00192312 -S 4.27392215 7.65014974 3.95801562 -0.00224031 0.00659220 0.00548841 -S 6.31210125 0.20893048 1.29003764 -0.00450700 0.00376738 0.00077039 -16 -Lattice="9.10345643 -4e-07 -4e-07 0.0 5.44727755 -2.4e-07 0.0 0.0 6.75878511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.27806123 stress="-0.04138297778736381 0.007364129033482399 0.016576837163394965 0.007364129033482399 -0.027717236110851633 -0.002879564506250471 0.016576837163394965 -0.002879564506250471 -0.012608284522285297" free_energy=-73.40958617 pbc="T T T" -Sc 0.55314668 5.20789196 3.93248531 2.36936519 -0.89145955 -4.10849089 -Sc 3.03448545 3.63151825 4.50585647 -0.52633936 0.49600006 2.38817277 -Sc 6.82759232 0.45393948 3.37939224 0.73603225 -0.51590852 -0.45182244 -Sc 5.31034955 2.72363854 2.81616013 0.47741866 0.92550540 -0.48125532 -S 0.00000000 2.72363877 0.56323195 0.44680629 -0.04340942 0.74943290 -S 1.51724277 4.99333771 6.19555275 1.75423581 -0.14553854 -0.76750104 -S 1.51724277 0.90787954 1.68969617 -0.71716833 1.11149299 2.60931831 -S 6.82759232 1.81575887 1.12646383 -0.58529320 -1.32884699 0.90037498 -S 3.79310688 -0.00000017 -0.00000017 -0.54898571 -0.76799752 -0.31237600 -S 6.82759232 3.63151808 -0.00000046 0.74715736 -0.33485658 0.94791886 -S 5.31034955 4.53939771 4.50585633 -0.50854685 -0.35146652 -1.13211948 -S 8.34483509 -0.00000037 5.63232054 -3.33476211 0.94297548 1.22464612 -Li 3.03448545 0.90787948 3.94262445 0.57598830 -0.09159986 -0.28931038 -Li 0.00000000 2.26969900 3.37939245 0.12170977 0.75295876 -0.80838125 -Li 5.31034955 1.81575893 5.63232059 0.12843880 -0.23175906 0.57606456 -Li 3.03448545 3.63151825 1.68969598 -1.13605688 0.47390988 -1.04467169 -16 -Lattice="9.10345643 -4e-07 -4e-07 0.0 5.44727755 -2.4e-07 0.0 0.0 6.75878511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.27806123 stress="-0.04138297778736381 0.007364129033482399 0.016576837163394965 0.007364129033482399 -0.027717236110851633 -0.002879564506250471 0.016576837163394965 -0.002879564506250471 -0.012608284522285297" free_energy=-73.40958617 pbc="T T T" -Sc 0.55314668 5.20789196 3.93248531 2.36936519 -0.89145955 -4.10849089 -Sc 3.03448545 3.63151825 4.50585647 -0.52633936 0.49600006 2.38817277 -Sc 6.82759232 0.45393948 3.37939224 0.73603225 -0.51590852 -0.45182244 -Sc 5.31034955 2.72363854 2.81616013 0.47741866 0.92550540 -0.48125532 -S 0.00000000 2.72363877 0.56323195 0.44680629 -0.04340942 0.74943290 -S 1.51724277 4.99333771 6.19555275 1.75423581 -0.14553854 -0.76750104 -S 1.51724277 0.90787954 1.68969617 -0.71716833 1.11149299 2.60931831 -S 6.82759232 1.81575887 1.12646383 -0.58529320 -1.32884699 0.90037498 -S 3.79310688 -0.00000017 -0.00000017 -0.54898571 -0.76799752 -0.31237600 -S 6.82759232 3.63151808 -0.00000046 0.74715736 -0.33485658 0.94791886 -S 5.31034955 4.53939771 4.50585633 -0.50854685 -0.35146652 -1.13211948 -S 8.34483509 -0.00000037 5.63232054 -3.33476211 0.94297548 1.22464612 -Li 3.03448545 0.90787948 3.94262445 0.57598830 -0.09159986 -0.28931038 -Li 0.00000000 2.26969900 3.37939245 0.12170977 0.75295876 -0.80838125 -Li 5.31034955 1.81575893 5.63232059 0.12843880 -0.23175906 0.57606456 -Li 3.03448545 3.63151825 1.68969598 -1.13605688 0.47390988 -1.04467169 +Lattice="4.01758993 -2.31955694 -2e-07 0.0 4.63911341 -2e-07 0.0 0.0 8.78224797" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.100292205810547 pbc="T T T" +Li 0.03389259 0.57583076 5.10735000 1.47889996 4.22865200 -1.01076329 +Li 0.87652089 3.09837254 4.19418091 6.25352907 4.76158714 -7.19992352 +Li 2.62036596 1.17266466 4.89878466 -4.51798248 -4.41114998 -1.73046970 +S 2.81231295 -0.69586685 3.51289962 -3.25042200 -4.55790615 -1.01917779 +S 1.20527698 0.69586708 3.51289924 -3.43648720 -5.75853157 1.38870275 +S 3.61583094 2.08760124 3.51289935 8.41406250 37.81389618 -0.23118606 +S 2.41055396 -0.92782254 5.26934917 2.66867352 9.08832264 0.73968339 +S 2.00879496 2.08760115 3.51289930 -5.91307735 5.89143658 -3.96911192 +S 0.00000000 2.31955671 5.26934886 -11.42152119 -30.86512566 0.71658266 +Sc 1.60703597 2.31955680 5.26934891 5.99421310 -10.84042358 7.29046726 +Sc 3.61583094 0.69586722 3.51289968 1.32385778 -35.14334869 -3.44324994 +Sc 0.00000000 3.71129073 5.26934897 2.40625334 29.79258537 8.46844769 +4 +Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.361431121826172 pbc="T T T" +Sc 1.24407235 3.45076038 1.18724109 2.62637758 -3.04578972 -2.52573204 +Li 4.06848980 1.82199253 1.64615479 -0.90972686 1.14881003 0.22497079 +S 0.17887141 0.04422541 1.86496704 -1.17905641 2.67759919 2.82074499 +S 2.99546684 0.00000012 1.19759551 -0.53759426 -0.78061950 -0.51998401 +4 +Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.993684768676758 pbc="T T T" +Sc 1.50060992 3.00519810 1.46805323 0.01391529 -0.63784659 0.00172317 +Li 3.99756738 2.04000046 1.46124388 0.00964080 0.66761816 -0.03049493 +S 0.20410427 0.13242793 1.47756783 0.84839368 -0.01399903 0.04996288 +S 2.78461878 0.13935194 1.48909343 -0.87194943 -0.01577234 -0.02119124 +4 +Lattice="4.99244474 -2.2e-07 -2.2e-07 0.0 4.99244474 -2.2e-07 0.0 0.0 2.99398844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.993684768676758 pbc="T T T" +Sc 1.50060992 3.00519810 1.46805323 0.01391529 -0.63784659 0.00172317 +Li 3.99756738 2.04000046 1.46124388 0.00964080 0.66761816 -0.03049493 +S 0.20410427 0.13242793 1.47756783 0.84839368 -0.01399903 0.04996288 +S 2.78461878 0.13935194 1.48909343 -0.87194943 -0.01577234 -0.02119124 +4 +Lattice="4.17157884 0.56197021 0.65639622 0.0 4.20926128 0.65639622 0.0 0.0 4.26013339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.80112648010254 pbc="T T T" +Sc 2.36084572 1.35572462 0.98943623 0.73962843 -2.46133041 -2.02306747 +Li 1.34183894 2.88971604 2.35674623 -0.01013601 1.62639260 2.29972577 +S 0.15654901 0.81586123 2.38985270 0.16087306 -0.52835459 0.86533356 +S 3.75442096 3.03132996 1.83662101 -0.89036554 1.36329257 -1.14199197 +4 +Lattice="4.17157884 0.56197021 0.65639622 0.0 4.20926128 0.65639622 0.0 0.0 4.26013339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.257244110107422 pbc="T T T" +Sc 2.55797239 1.16172272 0.49443582 0.07020482 0.29431534 0.30939230 +Li 0.68126976 2.97525291 2.61583121 0.04149020 0.05665137 0.04839383 +S 1.07143853 0.77318536 2.88345603 -0.24163327 -0.04004627 -0.36314651 +S 3.30297395 3.18247089 1.57893312 0.12993820 -0.31092039 0.00536044 +4 +Lattice="3.69305073 0.28090444 0.28201292 -0.35763151 4.97260136 0.36190214 -0.25872161 -0.25192357 3.69674285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.210630416870117 pbc="T T T" +Sc 2.27405428 0.77556323 4.17740059 -0.00094355 0.00057919 -0.00076977 +Li 0.37717974 3.24726685 2.36834868 0.00002349 -0.00006020 -0.00000500 +S 0.55661171 0.76088929 2.18767797 -0.00018052 0.00006350 0.00007788 +S 2.35307187 3.51378980 0.66095736 0.00110061 -0.00058252 0.00069685 +4 +Lattice="3.94134224 -2.27553531 -2e-07 0.0 4.55107016 -2e-07 0.0 0.0 4.22644789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.869688987731934 pbc="T T T" +Sc 1.31589195 -0.42320630 1.19138761 -2.22488856 -4.50935555 -8.88309193 +Li 0.24593223 2.15287510 2.38937060 2.83016157 -1.90440440 0.65405172 +S 3.32683015 2.17111058 2.19382022 -0.89787078 4.61202240 0.02609015 +S 2.36480534 0.45510715 2.53586921 0.29259783 1.80173886 8.20294952 +4 +Lattice="3.94134224 -2.27553531 -2e-07 0.0 4.55107016 -2e-07 0.0 0.0 4.22644789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.80708122253418 pbc="T T T" +Sc 1.74580615 -0.16637760 1.02027817 0.03230917 0.04612492 0.00332422 +Li -0.08983896 1.20645885 3.13527278 0.02181254 0.03927969 -0.00346485 +S 3.33534786 2.58592793 1.02123958 -0.15864486 -0.26499039 0.00012053 +S 2.26214457 0.72987738 3.13365715 0.10452309 0.17958581 0.00001999 +4 +Lattice="3.78927003 -2.18769292 3.68e-06 -0.00036995 4.37450509 -0.00076832 0.00049432 0.00086615 4.99032832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.970609664916992 pbc="T T T" +Sc 2.05951500 0.50045567 1.20530360 0.00057185 0.00079845 -0.00009425 +Li 3.32218628 -1.68769907 3.70051414 0.00053927 0.00068592 0.00040309 +S 3.32240659 2.68755918 1.20475997 0.00014853 0.00029255 -0.00023635 +S 2.05903277 0.49977832 3.70045395 -0.00125970 -0.00177686 -0.00007249 +4 +Lattice="4.2173139 -1.8e-07 -1.8e-07 0.0 4.2173139 -1.8e-07 0.0 0.0 4.2173139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.406391143798828 pbc="T T T" +Sc 3.45157305 0.10899937 1.01786049 1.05787158 3.94063282 -4.02068949 +Li 1.23980004 0.21710368 2.51909672 0.10356590 0.19696853 1.79366541 +S 2.52868277 2.76359426 2.07128955 -1.13909090 -3.47088337 3.02354383 +S 0.42173139 2.10865697 1.68692566 -0.02234600 -0.66671968 -0.79651946 +4 +Lattice="4.2173139 -1.8e-07 -1.8e-07 0.0 4.2173139 -1.8e-07 0.0 0.0 4.2173139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.025314331054688 pbc="T T T" +Sc 3.42446656 0.24795594 0.86507733 -0.47882876 -0.00554390 -0.71224451 +Li 1.31063552 0.23906656 2.83057010 -0.19129246 0.00763887 0.61995053 +S 2.47633882 2.35555936 2.14590339 -0.53372562 0.00330922 1.38868642 +S 0.43034631 2.35577242 1.45362161 1.20384657 -0.00540429 -1.29639232 +4 +Lattice="5.73556284 0.0003585 0.06890011 0.00128355 3.3211197 0.00100815 -0.04424023 -0.00089916 3.69242568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.8455753326416 pbc="T T T" +Sc 4.55507050 0.19316435 0.72875914 -0.41869923 0.00028837 -0.00511679 +Li 1.53226159 0.19292362 2.53826220 -0.02127318 0.00007362 0.00023367 +S 3.58316024 1.85395937 2.56409269 0.04906663 0.00033581 0.00033479 +S 0.64742186 1.85273269 0.68218940 0.39090595 -0.00069776 0.00454835 +4 +Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.690415382385254 pbc="T T T" +Li 3.31931367 0.59856205 2.47476893 1.98525524 0.86369169 2.82725596 +S 0.29566411 3.88477222 1.26509789 -5.86631393 3.81510139 -1.68791723 +S 0.42206838 2.29965698 1.42828051 -0.83368075 -8.06100941 0.36865348 +Sc 1.77343886 0.48319709 1.20592809 4.71474123 3.38221502 -1.50799131 +4 +Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.102621078491211 pbc="T T T" +Li 3.67022015 0.60779690 2.74936840 -0.00541040 0.00033311 0.97068298 +S 0.12206622 4.03243023 1.37688995 0.00162639 -1.73446858 -0.98219043 +S 0.12224023 2.01683438 1.37813154 -0.00009966 1.73455608 -0.98567736 +Sc 1.89595838 0.60912678 0.86968551 0.00388347 -0.00042097 0.99718481 +4 +Lattice="3.54687773 -1.6e-07 -1.6e-07 0.0 4.83197027 -2.1e-07 0.0 0.0 3.01481996" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.102621078491211 pbc="T T T" +Li 3.67022015 0.60779690 2.74936840 -0.00541040 0.00033311 0.97068298 +S 0.12206622 4.03243023 1.37688995 0.00162639 -1.73446858 -0.98219043 +S 0.12224023 2.01683438 1.37813154 -0.00009966 1.73455608 -0.98567736 +Sc 1.89595838 0.60912678 0.86968551 0.00388347 -0.00042097 0.99718481 +4 +Lattice="4.42376018 -1.5e-07 1.27315715 0.0 2.99788111 -1.3e-07 0.0 0.0 3.81993355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.793804168701172 pbc="T T T" +Li 1.52817269 0.27674569 2.33418288 3.81628537 -0.33383742 0.24805091 +S 3.40712647 1.43917360 2.17116459 -16.78951073 -3.85079479 -11.75377846 +S 4.33941708 2.83407497 2.16549445 6.40300465 8.08439350 -11.42045784 +Sc 0.00000000 1.79872867 2.29196020 6.57021809 -3.89976215 22.92618752 +16 +Lattice="6.5880178 -2.65248066 -2.0068233 0.0 7.10194566 -2.0068233 0.0 0.0 7.38003875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.36412048339844 pbc="T T T" +Sc 3.03815802 1.23368981 3.11542934 2.85057473 3.68697667 -0.78468823 +Sc 2.19600591 -0.88416021 1.17606859 3.60510111 -0.42334950 -1.84380782 +Sc 1.64700445 1.11236625 5.76162390 -0.10415941 1.73787427 0.72776639 +Sc 1.64700445 5.84699671 1.96372872 -0.57835400 -1.99553692 2.47578669 +S 0.00000000 2.95914405 -0.83617638 -0.06051835 -2.60053182 -0.71764320 +S 0.00000000 3.55097283 2.07160452 0.26632681 -0.66041106 1.49989939 +S 5.49001481 1.34057229 2.24426146 -1.01350653 0.90589070 -2.19215131 +S 4.39201189 3.55813880 3.92203586 -0.13077271 0.40883043 1.27320635 +S 2.19600591 5.62595667 4.25650642 -1.15607512 1.37744462 -0.29632941 +S 4.39201189 4.74179643 -1.33246055 0.45211509 0.19552964 -0.59648871 +S 4.39201189 2.96631001 1.01425496 0.15766893 -1.45030427 1.64716291 +S 0.54900146 5.10541920 0.17265694 -2.11504149 -0.32582825 -1.24547625 +Li 0.54900146 0.96261759 2.57331035 -2.54929662 1.06060946 -0.27368787 +Li 4.39201189 0.00716597 -1.22458483 0.66917616 -0.37648100 0.32217371 +Li 4.39201189 -1.17649167 3.41490838 1.82649767 -1.04133606 -0.08618703 +Li 0.00000000 0.00000000 0.00000000 -2.11973572 -0.49937639 0.09046379 +16 +Lattice="6.5880178 -2.65248066 -2.0068233 0.0 7.10194566 -2.0068233 0.0 0.0 7.38003875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.36412048339844 pbc="T T T" +Sc 3.03815802 1.23368981 3.11542934 2.85057473 3.68697667 -0.78468823 +Sc 2.19600591 -0.88416021 1.17606859 3.60510111 -0.42334950 -1.84380782 +Sc 1.64700445 1.11236625 5.76162390 -0.10415941 1.73787427 0.72776639 +Sc 1.64700445 5.84699671 1.96372872 -0.57835400 -1.99553692 2.47578669 +S 0.00000000 2.95914405 -0.83617638 -0.06051835 -2.60053182 -0.71764320 +S 0.00000000 3.55097283 2.07160452 0.26632681 -0.66041106 1.49989939 +S 5.49001481 1.34057229 2.24426146 -1.01350653 0.90589070 -2.19215131 +S 4.39201189 3.55813880 3.92203586 -0.13077271 0.40883043 1.27320635 +S 2.19600591 5.62595667 4.25650642 -1.15607512 1.37744462 -0.29632941 +S 4.39201189 4.74179643 -1.33246055 0.45211509 0.19552964 -0.59648871 +S 4.39201189 2.96631001 1.01425496 0.15766893 -1.45030427 1.64716291 +S 0.54900146 5.10541920 0.17265694 -2.11504149 -0.32582825 -1.24547625 +Li 0.54900146 0.96261759 2.57331035 -2.54929662 1.06060946 -0.27368787 +Li 4.39201189 0.00716597 -1.22458483 0.66917616 -0.37648100 0.32217371 +Li 4.39201189 -1.17649167 3.41490838 1.82649767 -1.04133606 -0.08618703 +Li 0.00000000 0.00000000 0.00000000 -2.11973572 -0.49937639 0.09046379 +4 +Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.551065444946289 pbc="T T T" +Li 0.69722117 0.84643492 2.13449650 0.63402504 -1.71111608 2.47591424 +S 2.86570052 1.12148377 1.95950664 -6.44422388 -2.72939420 1.65196240 +S 1.06410838 2.86583007 2.15012033 0.09880877 -0.67051876 2.55631852 +Sc 3.05322860 3.01091829 2.23784960 5.71139050 5.11102819 -6.68419361 +4 +Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.217920303344727 pbc="T T T" +Li 0.88606641 0.58094531 2.63707177 0.10967897 0.15922958 0.04899097 +S 2.73885383 1.26676336 2.10043704 0.39376891 -0.52155232 -0.02773991 +S 1.02356958 2.55296813 2.10085963 -0.60096306 0.22888017 -0.05177392 +Sc 3.03176885 3.44399028 1.64360464 0.09751567 0.13344270 0.03052248 +4 +Lattice="3.39247622 0.98956179 1.49189973 0.0 3.53385447 1.49189973 0.0 0.0 3.83586916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.217920303344727 pbc="T T T" +Li 0.88606641 0.58094531 2.63707177 0.10967897 0.15922958 0.04899097 +S 2.73885383 1.26676336 2.10043704 0.39376891 -0.52155232 -0.02773991 +S 1.02356958 2.55296813 2.10085963 -0.60096306 0.22888017 -0.05177392 +Sc 3.03176885 3.44399028 1.64360464 0.09751567 0.13344270 0.03052248 +4 +Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.150012969970703 pbc="T T T" +Li 3.56617830 1.44097175 1.56343005 -0.01336753 -0.75365633 -1.40208435 +S 1.36821891 0.73815921 1.89804254 -2.00123858 5.69043350 1.19942164 +S 0.87615263 2.44317329 1.53003226 -1.68759406 -1.31720245 -2.08536267 +Sc 3.03348230 3.26772236 2.09949052 3.70220065 -3.61957479 2.28802490 +4 +Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.913902282714844 pbc="T T T" +Li 3.23712261 1.06731598 0.71574206 -0.00644169 0.01172516 0.18890488 +S 1.23188069 1.06191290 2.82736186 0.42201951 -0.00276164 -0.31801242 +S 1.01560814 2.87686901 1.16299071 -0.43296584 0.01325037 0.18200412 +Sc 3.35942070 2.88392873 2.38490071 0.01738793 -0.02221401 -0.05289681 +4 +Lattice="4.33354614 -2.2e-07 -0.59619934 0.0 3.63080247 -1.6e-07 0.0 0.0 3.36430166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.913902282714844 pbc="T T T" +Li 3.23712261 1.06731598 0.71574206 -0.00644169 0.01172516 0.18890488 +S 1.23188069 1.06191290 2.82736186 0.42201951 -0.00276164 -0.31801242 +S 1.01560814 2.87686901 1.16299071 -0.43296584 0.01325037 0.18200412 +Sc 3.35942070 2.88392873 2.38490071 0.01738793 -0.02221401 -0.05289681 +4 +Lattice="3.08450588 -1.78084054 -1.6e-07 0.0 3.56168072 -1.6e-07 0.0 0.0 4.3443882" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.308795928955078 pbc="T T T" +Li 2.20318174 -0.81162642 2.71685587 8.34355927 4.30117130 8.63802528 +S 1.43052948 0.64964539 2.00648018 -6.05138254 -34.49533463 3.55072165 +S 2.92902735 1.12528838 2.27480301 -1.52521420 4.13027954 6.47351742 +Sc 1.23380235 2.13700850 1.73775539 -0.76696014 26.06388283 -18.66226578 +4 +Lattice="3.84828227 -1.6e-07 0.23438246 0.0 3.39355429 -1.5e-07 0.0 0.0 3.73702883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.021385192871094 pbc="T T T" +Li 0.38056091 2.09392333 2.58838205 -5.68248129 0.66306853 5.62388754 +S 0.85265517 0.42155396 1.63090585 -8.83384800 -2.03423715 -5.32700825 +S 1.93635712 1.79651746 1.82149755 2.37009811 -3.21587753 -4.62274599 +Sc 2.69379759 0.00000013 2.03258214 12.14623070 4.58704567 4.32586622 +4 +Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.703847885131836 pbc="T T T" +Sc 0.88501922 3.51368105 3.30152430 7.81093884 1.16908491 10.17610359 +Li 1.56051044 1.15458231 2.35227530 -2.32588148 2.66430354 0.42558664 +S 3.12137255 2.76474296 1.77736650 -4.43884611 -9.25080872 -7.32493877 +S 2.90518603 0.00000015 1.85980728 -1.04621029 5.41741800 -3.27675033 +4 +Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.474193572998047 pbc="T T T" +Sc 1.31101743 3.57701253 4.36245077 -0.00031775 0.02866483 -0.15825509 +Li 1.31109654 1.29935987 2.46402675 -0.00078657 -0.03628508 0.47349602 +S 2.92497329 2.40558870 1.21668060 0.00069275 0.76659715 -0.14141130 +S 2.92500101 0.15104533 1.24781527 0.00041163 -0.75897682 -0.17382947 +4 +Lattice="3.22798448 -1.4e-07 -1.4e-07 0.0 4.56808335 -2e-07 0.0 0.0 4.64951794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.474193572998047 pbc="T T T" +Sc 1.31101743 3.57701253 4.36245077 -0.00031775 0.02866483 -0.15825509 +Li 1.31109654 1.29935987 2.46402675 -0.00078657 -0.03628508 0.47349602 +S 2.92497329 2.40558870 1.21668060 0.00069275 0.76659715 -0.14141130 +S 2.92500101 0.15104533 1.24781527 0.00041163 -0.75897682 -0.17382947 +4 +Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.961112976074219 pbc="T T T" +Sc 3.39691286 -0.18701763 -0.20886855 5.26446009 8.32451153 -9.67025471 +Li 2.63880361 -0.91769295 2.39140518 -0.23282488 1.97786641 10.90024090 +S 1.78884851 0.87239334 2.34709947 -0.46728578 2.77390480 -0.55237257 +S 2.83005562 -1.53043683 0.95909461 -4.56435013 -13.07628059 -0.67761421 +4 +Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.60271644592285 pbc="T T T" +Sc 3.56709899 -0.21244599 -0.05765518 -0.27121484 -0.02608256 0.47450072 +Li 3.14177506 -0.77148463 2.59735015 0.04654552 0.16935113 -0.00218549 +S 2.10835411 1.17124542 2.09956266 -0.19614267 -0.15756790 -0.54520506 +S 1.83739245 -1.95006893 0.84947307 0.42081192 0.01429932 0.07289002 +4 +Lattice="3.53756952 -2.9568052 -2.32033024 0.0 3.54171001 -1.59011695 0.0 0.0 5.50850873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.60271644592285 pbc="T T T" +Sc 3.56709899 -0.21244599 -0.05765518 -0.27121484 -0.02608256 0.47450072 +Li 3.14177506 -0.77148463 2.59735015 0.04654552 0.16935113 -0.00218549 +S 2.10835411 1.17124542 2.09956266 -0.19614267 -0.15756790 -0.54520506 +S 1.83739245 -1.95006893 0.84947307 0.42081192 0.01429932 0.07289002 +4 +Lattice="3.17739812 -1.1e-07 0.83225414 0.0 6.93373111 -3e-07 0.0 0.0 3.11292817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.596651077270508 pbc="T T T" +Sc 0.85162347 3.66683447 2.46933555 -2.37243962 0.82035470 0.96616244 +Li 2.60674612 6.17135702 1.77834311 -0.32992861 -0.56062531 -0.34663546 +S 2.40186667 2.22078205 1.82874665 2.27451539 0.38611555 -1.15872395 +S 0.95321944 0.69337315 1.49484754 0.42785311 -0.64584512 0.53919661 +4 +Lattice="3.17739812 -1.1e-07 0.83225414 0.0 6.93373111 -3e-07 0.0 0.0 3.11292817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.948747634887695 pbc="T T T" +Sc 0.90744682 4.33916807 2.84872995 -0.01170702 -0.32773599 -0.00102031 +Li 2.49842589 5.58411895 1.71464932 0.00925810 0.47508121 -0.00931053 +S 2.49770885 3.10029387 1.71035398 0.00342643 -0.41627401 0.01187986 +S 0.90987413 -0.27123421 1.29753964 -0.00097775 0.26892871 -0.00154907 +4 +Lattice="5.40596613 0.01139313 2.08609595 -0.00470229 4.61045212 -0.02055065 0.85208989 0.00903621 3.55925619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.397689819335938 pbc="T T T" +Sc 2.25842865 2.50951035 3.56641381 -0.01290371 -0.53605491 -0.00280981 +Li 4.52393767 4.38426412 2.83406792 -0.01117930 0.03773391 -0.00374018 +S 4.54182288 2.03632904 2.84730077 0.01532120 0.09201151 0.00099646 +S 1.83869880 4.20100656 1.78350063 0.00876175 0.40630937 0.00555356 +4 +Lattice="4.14783498 -1.8e-07 -1.8e-07 0.0 4.14783498 -1.8e-07 0.0 0.0 4.20238374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.605430603027344 pbc="T T T" +Sc 0.96311135 2.72724870 2.85764940 -1.35516965 0.72701299 3.39180470 +Li 3.88105076 0.07007282 1.88184004 0.39073837 3.70937395 -1.47663629 +S 1.96222380 0.85614918 2.14973273 -2.51443887 -3.90012980 0.54911929 +S 2.90348449 2.48870111 1.68095372 3.47887015 -0.53625822 -2.46428728 +4 +Lattice="4.14783498 -1.8e-07 -1.8e-07 0.0 4.14783498 -1.8e-07 0.0 0.0 4.20238374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.798715591430664 pbc="T T T" +Sc 0.83003325 2.57300250 3.37975626 0.23735587 -0.00231074 -0.43312770 +Li 3.79039932 0.49801458 1.52104790 0.04862183 0.00239469 0.02413309 +S 1.72677402 0.49903582 2.77069462 0.13651305 -0.00107771 -0.02993795 +S 3.36266384 2.57211891 0.89867715 -0.42249134 0.00099373 0.43893287 +4 +Lattice="3.71537838 9.473e-05 0.00592321 0.00017704 4.99865264 -0.00021848 -0.00563526 -0.00018776 3.71717714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.211896896362305 pbc="T T T" +Sc 1.24205824 3.09994900 2.82540976 -0.00119169 -0.00010170 0.00142069 +Li 3.10126077 0.60105452 0.97167637 0.00006155 -0.00021834 -0.00023578 +S 1.24083700 0.60068976 2.82684820 0.00108890 -0.00006633 -0.00113828 +S 3.10212535 3.10022057 0.97027342 0.00004120 0.00038636 -0.00004658 +4 +Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.70741081237793 pbc="T T T" +Li 2.34546625 1.55868963 0.41937875 0.98196489 0.36609685 -0.63400787 +S 4.72488826 3.13368313 1.31851339 -6.73514032 4.54986191 3.26126933 +S 1.38043248 0.01876824 1.69792012 8.53816605 -0.09976280 0.80570173 +Sc 0.00000000 1.67003725 1.21188246 -2.78498983 -4.81619596 -3.43296385 +4 +Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.645124435424805 pbc="T T T" +Li 2.54581616 1.60279671 0.07597870 0.02978186 -0.01883368 0.10922532 +S 4.24318068 3.25869921 1.56639943 0.25633857 0.02325082 0.15499723 +S 1.67328137 -0.07313189 1.63912386 -0.09581304 0.00332829 -0.12499404 +Sc -0.01149122 1.59281423 1.36619269 -0.19030714 -0.00774550 -0.13922846 +4 +Lattice="5.26357031 -2.9e-07 -1.300291 0.0 3.34007451 -1.5e-07 0.0 0.0 3.02970596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.645124435424805 pbc="T T T" +Li 2.54581616 1.60279671 0.07597870 0.02978186 -0.01883368 0.10922532 +S 4.24318068 3.25869921 1.56639943 0.25633857 0.02325082 0.15499723 +S 1.67328137 -0.07313189 1.63912386 -0.09581304 0.00332829 -0.12499404 +Sc -0.01149122 1.59281423 1.36619269 -0.19030714 -0.00774550 -0.13922846 +4 +Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.703447341918945 pbc="T T T" +Li 2.48283058 3.73871630 2.53263718 4.03844833 -2.24443460 2.47261286 +S 4.31613141 1.39666279 1.57046132 30.66131592 -2.01840949 -1.47495055 +S 2.87657330 1.59921918 1.69100249 -34.77411270 8.69626904 -0.01857957 +Sc 0.89004868 3.45053041 1.18547875 0.07435153 -4.43342686 -0.97908247 +4 +Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.830829620361328 pbc="T T T" +Li 3.06051183 3.50382165 2.36250588 0.08488993 -0.00345279 0.28181791 +S 4.39795750 1.59037920 2.32528671 0.75745893 0.00254524 0.62014353 +S 2.25530188 1.58571084 1.49936783 -0.64200956 0.00064030 -1.02551508 +Sc 0.85181281 3.50521694 0.79241932 -0.20034000 0.00026712 0.12355357 +4 +Lattice="4.45024341 -1.9e-07 -1.9e-07 0.0 3.83392263 -1.7e-07 0.0 0.0 2.96369639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.830829620361328 pbc="T T T" +Li 3.06051183 3.50382165 2.36250588 0.08488993 -0.00345279 0.28181791 +S 4.39795750 1.59037920 2.32528671 0.75745893 0.00254524 0.62014353 +S 2.25530188 1.58571084 1.49936783 -0.64200956 0.00064030 -1.02551508 +Sc 0.85181281 3.50521694 0.79241932 -0.20034000 0.00026712 0.12355357 +4 +Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.055623054504395 pbc="T T T" +Li 2.69358492 0.68775961 3.49771930 -0.98334104 -0.22413629 3.87184048 +S 3.02150823 1.93139892 2.01828501 8.70783997 0.59219617 1.72353697 +S 1.56958712 2.25785754 1.69074050 -7.39297390 3.37701917 -6.13072872 +Sc 0.74688376 0.37344192 2.24065133 -0.33152652 -3.74507976 0.53535122 +4 +Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.584144592285156 pbc="T T T" +Li 2.94117853 0.37905141 4.22896316 0.00070156 -0.00052375 -0.00102562 +S 2.94155518 2.24627503 2.36201671 0.00402147 0.00388843 0.00139131 +S 1.07459282 2.24650205 0.49472901 -0.00022054 -0.00039149 0.00218750 +Sc 1.07423749 0.37862950 2.36168723 -0.00450259 -0.00297320 -0.00255317 +4 +Lattice="3.73441878 -1.6e-07 -1.6e-07 0.0 3.73441878 -1.6e-07 0.0 0.0 3.73441878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.584144592285156 pbc="T T T" +Li 2.94117853 0.37905141 4.22896316 0.00070156 -0.00052375 -0.00102562 +S 2.94155518 2.24627503 2.36201671 0.00402147 0.00388843 0.00139131 +S 1.07459282 2.24650205 0.49472901 -0.00022054 -0.00039149 0.00218750 +Sc 1.07423749 0.37862950 2.36168723 -0.00450259 -0.00297320 -0.00255317 +16 +Lattice="5.66576321 -2.8e-07 -0.73655277 0.0 6.24274444 -2.7e-07 0.0 0.0 9.62777389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.28468322753906 pbc="T T T" +Sc 3.15217592 2.04728791 6.52324090 -0.73245692 1.78283393 -0.19289872 +Sc 4.72146932 1.04045719 4.20009293 1.33903861 -0.59526503 -2.01024389 +Sc 4.72146932 2.60114330 -0.61379409 2.87962270 -0.32641533 -1.27400172 +Sc 2.36073469 1.56068599 -0.30689706 -2.45646214 -1.38636327 1.69657230 +S 3.30502852 -0.00000016 1.97728769 0.09953253 0.97735965 0.74892414 +S 0.00000000 5.72251576 3.20925768 -0.13318184 0.36181244 1.21403313 +S 1.41644080 5.72251569 0.61817602 0.05006772 0.06447363 -1.06939995 +S 0.00000000 4.16182965 1.60462883 1.00675285 0.55658740 2.19405365 +S 0.94429389 2.60114349 4.69112804 0.72773153 0.09109165 0.49622509 +S 1.41644080 4.16182958 6.23437759 1.05056489 -0.14360720 -0.81037152 +S 0.00000000 4.68205833 8.82545923 -0.46932900 0.81154603 -1.15692997 +S 3.30502852 3.12137206 1.17497310 -0.69244993 -0.21276963 1.21335459 +Li 2.36073469 -0.00000012 4.50698996 -1.91978955 -0.66737318 -0.67368579 +Li 0.94429389 0.52022864 7.09807160 -0.85651851 -0.81089461 0.12537761 +Li 3.30502852 3.64160074 4.38423101 -0.05599429 1.00643492 -1.17252934 +Li 3.77717549 5.72251557 6.72979499 0.16287085 -1.50945151 0.67152017 +16 +Lattice="5.66576321 -2.8e-07 -0.73655277 0.0 6.24274444 -2.7e-07 0.0 0.0 9.62777389" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.42637634277344 pbc="T T T" +Sc 2.59430816 2.28502269 6.31079927 0.29570061 -0.02664060 0.50737381 +Sc 5.01351874 1.07012457 4.48783863 -0.80761623 0.15007424 0.39730117 +Sc 4.95411774 3.01430435 -0.49814128 0.53360748 -0.27883363 -0.56545788 +Sc 2.17215792 1.59762932 -0.07706872 -0.56206769 -0.08026412 -0.37042874 +S 2.84768449 0.46535295 2.42644426 1.09902203 0.04824409 -0.20887235 +S 0.26902166 6.19598215 3.40990346 -0.49704579 -0.73330843 -0.65569305 +S 1.92105379 5.70254899 0.83177559 0.39906088 0.68591166 0.29706258 +S 5.48107060 4.75202967 1.34118304 -0.02205050 0.11691296 1.11559141 +S 1.09716649 2.49305498 4.34482368 0.00543462 0.04601127 -0.51907659 +S 1.00094461 4.07489245 6.02541780 0.09172639 0.91458774 -0.10115379 +S 0.08533761 4.80077635 8.61594206 -0.56510216 0.28498799 0.45902032 +S 3.18273472 3.31676278 1.07668837 0.03835901 -0.54789001 0.13527066 +Li 2.14344355 5.76811584 4.61614844 -0.00851333 -0.22118756 -0.18042022 +Li 1.52257313 5.95534689 7.40104035 -0.08131616 -0.42205650 -0.17033026 +Li 3.07745170 3.17390170 3.30582768 0.00957394 0.20749772 -0.03570817 +Li 4.03349258 5.12682652 6.50184241 0.07122713 -0.14404644 -0.10447954 +16 +Lattice="5.2116249 -2.3e-07 -2.3e-07 0.0 5.2116249 -2.3e-07 0.0 0.0 12.47474547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.55882263183594 pbc="T T T" +Sc 5.05438429 2.46130434 9.17427603 0.85920262 0.55845892 1.01501215 +Sc 3.90871868 0.86860399 11.43518318 -4.11534452 1.70488977 0.88209939 +Sc 0.00000000 3.04011451 6.23737260 -0.15869215 0.35043648 -0.64051414 +Sc 4.34302073 0.43430187 5.19781044 -2.98742580 3.10472965 -2.60810804 +S 3.04011451 3.47441648 -0.00000029 0.53391385 0.65487498 -1.03469646 +S 2.60581245 1.30290611 1.03956191 -0.62716353 -0.94693565 0.38451546 +S 1.73720828 3.90871860 2.07912404 -0.15593997 0.53118300 -0.56066591 +S 4.77732284 2.17151018 3.11868606 -0.73912472 -1.13449824 1.28280067 +S 2.60581245 0.86860405 3.11868621 1.08683872 -0.09878632 -0.04316217 +S 0.43430206 4.34302071 4.15824824 2.46847391 -2.19002223 -0.61329597 +S 0.00000000 0.86860417 7.27693478 1.10222769 -0.44454321 1.75842416 +S 0.00000000 4.77732284 10.39562097 2.72411442 -1.99307191 -1.86836135 +Li 0.43430206 3.04011449 -0.00000015 0.31149173 0.45066315 0.18369722 +Li 2.60581245 1.73720817 8.31649683 -0.54668283 -0.40147281 -0.68168706 +Li 0.00000000 0.43430206 1.03956206 0.93949169 -0.29024810 2.08087587 +Li 2.17151039 4.77732275 6.23737243 -0.69538015 0.14434259 0.46306536 +16 +Lattice="5.228486 0.39740328 0.14627445 0.43581493 5.39986951 -0.33287477 0.38132413 -0.76761312 13.04528227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.14696502685547 pbc="T T T" +Sc 5.91445882 2.28376114 9.79352949 -0.26689589 -0.23786540 0.60938460 +Sc 3.51933878 0.45058210 11.72686631 -0.14060791 -0.12862352 0.16288862 +Sc 0.47348701 2.68845084 6.21206606 0.37609640 -0.53212619 0.33604813 +Sc 4.71358117 0.23691244 5.41346765 0.03282425 0.25899458 -0.22102085 +S 3.37984528 3.99522402 -0.74196771 0.35708532 -0.10880783 -0.34730414 +S 1.81125027 1.55524183 0.62571766 -0.69865364 0.08693859 -0.21287167 +S 2.28623569 4.15902210 1.08037199 0.49924734 0.00922084 -0.33561307 +S 4.59727478 2.38230647 4.11989196 -0.09835273 -0.46048281 -0.14736065 +S 2.92350784 1.01454285 4.07317197 0.00698382 0.27787858 -0.19204225 +S 1.78162077 3.83873790 4.49769086 -0.29754186 0.24546875 0.21359730 +S 0.39352974 0.56714185 7.52666176 0.11917196 0.03436399 -0.08407009 +S 0.77217665 4.35876153 10.18896174 0.33574095 0.52700502 0.06294589 +Li 0.66734361 3.56394630 -0.46444163 -0.33309919 -0.00593677 0.05954232 +Li 3.35678232 1.19123499 8.38755372 -0.16112405 0.01697926 -0.16839567 +Li 0.18307457 0.67636677 2.02107480 0.04873593 0.01148240 0.17911763 +Li 2.68360829 4.65783866 6.45618728 0.22038932 0.00551026 0.08515378 +16 +Lattice="5.228486 0.39740328 0.14627445 0.43581493 5.39986951 -0.33287477 0.38132413 -0.76761312 13.04528227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.14696502685547 pbc="T T T" +Sc 5.91445882 2.28376114 9.79352949 -0.26689589 -0.23786540 0.60938460 +Sc 3.51933878 0.45058210 11.72686631 -0.14060791 -0.12862352 0.16288862 +Sc 0.47348701 2.68845084 6.21206606 0.37609640 -0.53212619 0.33604813 +Sc 4.71358117 0.23691244 5.41346765 0.03282425 0.25899458 -0.22102085 +S 3.37984528 3.99522402 -0.74196771 0.35708532 -0.10880783 -0.34730414 +S 1.81125027 1.55524183 0.62571766 -0.69865364 0.08693859 -0.21287167 +S 2.28623569 4.15902210 1.08037199 0.49924734 0.00922084 -0.33561307 +S 4.59727478 2.38230647 4.11989196 -0.09835273 -0.46048281 -0.14736065 +S 2.92350784 1.01454285 4.07317197 0.00698382 0.27787858 -0.19204225 +S 1.78162077 3.83873790 4.49769086 -0.29754186 0.24546875 0.21359730 +S 0.39352974 0.56714185 7.52666176 0.11917196 0.03436399 -0.08407009 +S 0.77217665 4.35876153 10.18896174 0.33574095 0.52700502 0.06294589 +Li 0.66734361 3.56394630 -0.46444163 -0.33309919 -0.00593677 0.05954232 +Li 3.35678232 1.19123499 8.38755372 -0.16112405 0.01697926 -0.16839567 +Li 0.18307457 0.67636677 2.02107480 0.04873593 0.01148240 0.17911763 +Li 2.68360829 4.65783866 6.45618728 0.22038932 0.00551026 0.08515378 +16 +Lattice="5.43714056 -3.13913499 -2.7e-07 0.0 6.27826935 -2.7e-07 0.0 0.0 10.97184878" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.9502182006836 pbc="T T T" +Sc 3.51171403 1.35807942 9.83035970 -0.68536282 0.30869323 -2.57935476 +Sc 1.81238017 -0.00000007 0.91432056 -0.53361028 -0.53279215 -1.89403355 +Sc 4.53095045 2.61594529 7.31456544 1.11705685 1.57706928 -2.26635456 +Sc 1.81238017 -1.04637832 3.65728280 -0.05305627 -1.15838671 3.29831100 +S 0.45309503 0.78478367 5.48592432 -0.43644497 -1.02705443 -0.76309329 +S 0.00000000 4.18551292 5.48592421 0.85378134 -0.22584593 -1.19893098 +S 3.17166531 0.78478352 7.31456562 -0.41876000 -3.65191698 0.70288318 +S 1.35928514 2.87754002 4.57160347 -0.02657545 0.78654832 -0.14416218 +S 2.71857028 1.04637809 2.74296195 -0.55373299 0.65162039 2.38819504 +S 4.07785542 0.78478343 0.91432036 1.54346323 -1.08402777 1.67172182 +S 0.45309503 4.44710744 -0.00000022 1.01272392 -0.09883785 -0.98423517 +S 2.26547525 2.87754000 8.22888629 -0.94183421 1.98288190 1.27440810 +Li 0.00000000 0.52318909 2.74296217 -1.71730542 1.47318339 0.83079374 +Li 4.98404553 -0.78478399 8.22888625 0.58007973 0.53553927 -0.77653724 +Li 3.62476039 -2.09275667 10.05752790 -0.48105904 0.49680445 0.38208210 +Li 0.90619011 -0.00000008 9.14320721 0.74063683 -0.03347903 0.05830612 +16 +Lattice="4.97314556 -3.60314351 -0.50565621 -0.04926428 6.94858752 0.33102903 -0.63688855 0.63010493 10.96006039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.57550048828125 pbc="T T T" +Sc 2.70991620 1.98813619 9.76167761 0.80800432 0.03374772 0.31231216 +Sc 1.31657643 -0.22673300 0.84095146 -0.33013475 0.26259464 0.52291852 +Sc 2.95693516 2.55615919 6.46911547 0.18285912 0.31768647 -1.25704837 +Sc 2.10060289 -1.17354226 4.18333413 0.18516912 0.01900331 0.19584215 +S -0.89039380 1.36672003 5.68690954 -0.21209642 -0.16119029 0.55188507 +S -0.25223445 5.34018377 5.10453075 -0.54846197 -0.12377745 0.79811382 +S 2.69386603 0.43127852 7.80634257 0.05667065 -0.16196482 0.04827753 +S 0.72176918 3.69135562 4.23474043 0.49928087 0.37209553 0.19950502 +S 1.97604623 0.99093270 2.83126373 -0.86998433 -0.34932214 1.03557682 +S 3.58525738 1.48772454 1.26269420 -0.03848428 0.35190484 -0.95074666 +S 0.85014297 4.78016022 -0.13547075 0.32658845 -0.31790227 -0.65250236 +S 2.02529311 3.83372134 8.34294314 -0.12614283 -0.07086162 -0.08562469 +Li -0.29714458 1.46769023 3.34120632 0.18138516 -0.13831446 0.11284432 +Li 4.68983739 -0.66898771 7.06927902 0.13020298 0.03702754 -0.21366179 +Li 2.60804544 -1.46454449 9.70939072 0.03955451 -0.03423589 -0.07760315 +Li 0.50738218 0.05161815 8.76726143 -0.28441069 -0.03649081 -0.54008818 +16 +Lattice="4.97314556 -3.60314351 -0.50565621 -0.04926428 6.94858752 0.33102903 -0.63688855 0.63010493 10.96006039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.57550048828125 pbc="T T T" +Sc 2.70991620 1.98813619 9.76167761 0.80800432 0.03374772 0.31231216 +Sc 1.31657643 -0.22673300 0.84095146 -0.33013475 0.26259464 0.52291852 +Sc 2.95693516 2.55615919 6.46911547 0.18285912 0.31768647 -1.25704837 +Sc 2.10060289 -1.17354226 4.18333413 0.18516912 0.01900331 0.19584215 +S -0.89039380 1.36672003 5.68690954 -0.21209642 -0.16119029 0.55188507 +S -0.25223445 5.34018377 5.10453075 -0.54846197 -0.12377745 0.79811382 +S 2.69386603 0.43127852 7.80634257 0.05667065 -0.16196482 0.04827753 +S 0.72176918 3.69135562 4.23474043 0.49928087 0.37209553 0.19950502 +S 1.97604623 0.99093270 2.83126373 -0.86998433 -0.34932214 1.03557682 +S 3.58525738 1.48772454 1.26269420 -0.03848428 0.35190484 -0.95074666 +S 0.85014297 4.78016022 -0.13547075 0.32658845 -0.31790227 -0.65250236 +S 2.02529311 3.83372134 8.34294314 -0.12614283 -0.07086162 -0.08562469 +Li -0.29714458 1.46769023 3.34120632 0.18138516 -0.13831446 0.11284432 +Li 4.68983739 -0.66898771 7.06927902 0.13020298 0.03702754 -0.21366179 +Li 2.60804544 -1.46454449 9.70939072 0.03955451 -0.03423589 -0.07760315 +Li 0.50738218 0.05161815 8.76726143 -0.28441069 -0.03649081 -0.54008818 +16 +Lattice="7.01444554 -3.1e-07 -3.1e-07 0.0 7.01444554 -3.1e-07 0.0 0.0 7.01444554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.19625091552734 pbc="T T T" +Sc 1.20619346 1.02151540 5.25668859 -0.92839670 -2.87611175 -0.58387470 +Sc 0.00000000 3.50722277 4.09175972 0.19803742 2.91068101 -0.89398658 +Sc 2.92268567 1.75361126 0.58453690 -0.81074584 -2.01241088 0.83593696 +Sc 5.26083415 2.92268543 1.75361102 1.17827487 2.36438322 -1.25623274 +S 4.67629705 4.67629684 3.50722236 0.27915925 -0.97632563 1.18915617 +S 2.92268567 4.09175975 1.16907397 -0.26237422 -2.19079018 -0.41943768 +S 1.16907428 6.42990838 0.58453677 0.23841381 1.77259612 -1.67418718 +S 3.50722277 6.42990828 2.33814805 0.24838115 1.76434159 0.33913064 +S 1.75361138 5.26083408 4.67629674 -1.22037542 0.32256162 -0.00599214 +S 0.00000000 6.42990844 3.50722249 1.74714494 -0.03835583 2.38472748 +S 5.26083415 0.58453687 1.16907402 -1.34204066 0.66811210 -0.61413181 +S 5.84537126 5.26083390 0.58453661 1.29180849 -1.24818623 -1.17002141 +Li 3.50722277 -0.00000015 5.26083400 1.50853181 -1.49827230 -0.55503589 +Li 0.58453710 3.50722274 -0.00000018 0.42691720 1.38688517 0.51393998 +Li 5.84537126 1.75361113 5.84537092 -1.62299728 -0.55978936 0.79194355 +Li 3.50722277 2.33814833 3.50722251 -0.92973828 0.21068108 1.11806524 +16 +Lattice="7.01444554 -3.1e-07 -3.1e-07 0.0 7.01444554 -3.1e-07 0.0 0.0 7.01444554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.19625091552734 pbc="T T T" +Sc 1.20619346 1.02151540 5.25668859 -0.92839670 -2.87611175 -0.58387470 +Sc 0.00000000 3.50722277 4.09175972 0.19803742 2.91068101 -0.89398658 +Sc 2.92268567 1.75361126 0.58453690 -0.81074584 -2.01241088 0.83593696 +Sc 5.26083415 2.92268543 1.75361102 1.17827487 2.36438322 -1.25623274 +S 4.67629705 4.67629684 3.50722236 0.27915925 -0.97632563 1.18915617 +S 2.92268567 4.09175975 1.16907397 -0.26237422 -2.19079018 -0.41943768 +S 1.16907428 6.42990838 0.58453677 0.23841381 1.77259612 -1.67418718 +S 3.50722277 6.42990828 2.33814805 0.24838115 1.76434159 0.33913064 +S 1.75361138 5.26083408 4.67629674 -1.22037542 0.32256162 -0.00599214 +S 0.00000000 6.42990844 3.50722249 1.74714494 -0.03835583 2.38472748 +S 5.26083415 0.58453687 1.16907402 -1.34204066 0.66811210 -0.61413181 +S 5.84537126 5.26083390 0.58453661 1.29180849 -1.24818623 -1.17002141 +Li 3.50722277 -0.00000015 5.26083400 1.50853181 -1.49827230 -0.55503589 +Li 0.58453710 3.50722274 -0.00000018 0.42691720 1.38688517 0.51393998 +Li 5.84537126 1.75361113 5.84537092 -1.62299728 -0.55978936 0.79194355 +Li 3.50722277 2.33814833 3.50722251 -0.92973828 0.21068108 1.11806524 +16 +Lattice="7.77859361 -3.4e-07 -3.4e-07 0.0 7.50703936 -3.3e-07 0.0 0.0 4.91022697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.27899169921875 pbc="T T T" +Sc 6.84247199 0.25459891 0.30042265 2.04527545 -0.52573472 0.37786242 +Sc 0.00000000 2.50234643 2.04592781 -0.80997354 -0.18040454 -2.24480414 +Sc 3.88929680 -0.00000017 -0.00000017 -0.16004825 2.29086566 -1.09756362 +Sc 2.59286451 3.75351957 1.22755646 -0.32066226 -0.81874502 3.49003959 +Li 5.18572910 5.00469271 0.81837073 -0.46386307 -0.63801205 0.78172070 +Li 0.00000000 5.00469293 1.22755652 -0.05156843 1.72200954 -0.36421418 +Li 5.83394521 2.50234617 -0.00000036 -1.82599378 1.50956631 -0.37691951 +Li 2.59286451 6.88145266 2.04592750 -0.88919383 -1.05016875 1.65040731 +S 1.94464840 1.25117317 1.22755660 -0.62583435 -0.47514677 1.08428574 +S 0.00000000 1.87675984 4.09185571 1.43465650 3.55136108 2.67723179 +S 0.64821611 6.25586608 3.68266992 0.52206975 -0.31509185 -0.77359068 +S 2.59286451 5.63027941 -0.00000036 0.52056414 0.51857674 -0.36676428 +S 3.24108070 2.50234629 4.50104115 1.55054808 -1.88800740 -3.36666059 +S 4.53751291 3.12793289 2.45511315 2.65093350 0.69309962 -0.64357919 +S 5.83394521 6.25586585 4.09185526 -4.09599829 -4.09871674 -1.07048690 +S 7.13037750 -0.00000031 2.45511317 0.51908827 -0.29545131 0.24303612 +16 +Lattice="7.77859361 -3.4e-07 -3.4e-07 0.0 7.50703936 -3.3e-07 0.0 0.0 4.91022697" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.23381042480469 pbc="T T T" +Sc 6.87939752 -0.36626973 -1.14978743 0.00670758 0.31945544 -0.18355606 +Sc -0.13148499 1.99606239 1.45635787 0.22152139 0.66314930 0.35946438 +Sc 4.04534224 0.50079547 0.67577308 0.11099627 -0.27424103 0.41476583 +Sc 3.24275169 3.36108260 1.96791056 -0.35628620 -0.26115710 0.19750960 +Li 5.07842558 5.56129576 1.63546646 0.03128034 -0.00176513 0.02760634 +Li 0.43161922 5.48130140 1.20035584 -0.03933252 -0.15663892 0.00881901 +Li 5.81359291 3.58678605 -0.76536485 0.06997435 0.07970504 0.02174497 +Li 2.23960606 6.38858927 3.33632797 -0.01543599 0.04614260 0.14889987 +S 2.06880798 1.10334492 1.97568183 0.11659927 -0.13721649 -0.04806340 +S -0.16112509 1.95538700 3.97185747 0.05086139 0.05502144 -0.10880425 +S 0.29292931 5.11102150 3.66156613 0.27339834 -0.53653127 0.00426310 +S 2.78556859 5.58463224 1.13986129 -0.00451005 0.30195519 -0.29171920 +S 3.52060944 2.61071286 4.41421173 0.12923390 0.34859636 -0.11090043 +S 5.68604801 3.42478843 1.72274090 -0.14641908 0.05620434 -0.20935929 +S 4.52739250 6.68069310 3.63907213 -0.20764998 -0.20065139 -0.31680846 +S 6.54633658 -0.17635085 1.28893474 -0.24093902 -0.30202812 0.08613791 +16 +Lattice="8.07965641 -0.00262781 -0.09773924 0.08146101 8.14910063 0.40336836 -0.10191828 0.24172559 5.04035812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.7330551147461 pbc="T T T" +Sc 6.70756590 8.22731468 4.26175579 -0.20509177 0.16609222 -0.04105225 +Sc 7.86137781 2.21813338 1.41412392 0.06268101 -0.02711348 0.17766348 +Sc 3.78706145 0.31189226 0.64811666 0.12451267 -0.30301413 0.35235417 +Sc 3.92437206 3.52427081 1.71858069 0.11999404 -0.32704908 0.25355312 +Li 5.34076423 6.15736909 2.41786790 0.02053812 0.01059854 0.03168635 +Li 0.33660218 5.97830499 1.72867401 0.03290363 -0.06389879 -0.01262066 +Li 6.38039624 4.09188815 4.16613900 0.05648419 0.13969482 -0.02355038 +Li 2.44030396 5.95112432 4.16247735 -0.01950600 0.01239860 -0.00159070 +S 2.16833335 1.69671911 1.79989392 -0.09178888 0.12486631 -0.12932214 +S 7.89728856 2.19303638 3.97566268 0.03226304 0.20789778 -0.01110009 +S -0.00997893 6.28700071 4.23812729 0.12978707 -0.28486148 -0.07336868 +S 2.95951182 5.76062408 1.62873362 0.00297058 0.37865973 -0.13492966 +S 4.11459595 2.94431639 4.39326633 0.01197395 0.01604225 -0.07069837 +S 6.40140736 4.21372791 1.63068848 -0.19319427 0.11022127 -0.08677707 +S 4.27392215 7.65014974 3.95801562 -0.05479768 -0.12487862 -0.25799096 +S 6.31210125 0.20893048 1.29003764 -0.02972974 -0.03565567 0.02774383 +16 +Lattice="9.10345643 -4e-07 -4e-07 0.0 5.44727755 -2.4e-07 0.0 0.0 6.75878511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.4311294555664 pbc="T T T" +Sc 0.55314668 5.20789196 3.93248531 1.55504441 -1.22121334 -3.20274043 +Sc 3.03448545 3.63151825 4.50585647 -0.33111495 0.63174862 2.94320154 +Sc 6.82759232 0.45393948 3.37939224 0.63409448 -1.33058774 0.00610173 +Sc 5.31034955 2.72363854 2.81616013 0.67042494 1.19568789 -1.01171887 +S 0.00000000 2.72363877 0.56323195 0.67186415 -0.05330148 0.63171089 +S 1.51724277 4.99333771 6.19555275 1.91225672 -0.48757565 -0.53740740 +S 1.51724277 0.90787954 1.68969617 -0.43531358 0.92940879 2.37841463 +S 6.82759232 1.81575887 1.12646383 -0.47599140 -0.00670451 -0.37111270 +S 3.79310688 -0.00000017 -0.00000017 -0.72210884 -0.50810516 -0.52786481 +S 6.82759232 3.63151808 -0.00000046 0.37991115 -1.51545906 1.69642186 +S 5.31034955 4.53939771 4.50585633 -0.97847587 -0.34134400 -1.05539620 +S 8.34483509 -0.00000037 5.63232054 -2.56560779 1.21954358 0.63340306 +Li 3.03448545 0.90787948 3.94262445 0.73350304 -0.00636789 -0.26091054 +Li 0.00000000 2.26969900 3.37939245 0.24561624 1.19168699 -0.65038401 +Li 5.31034955 1.81575893 5.63232059 0.04799035 -0.21426755 0.88222528 +Li 3.03448545 3.63151825 1.68969598 -1.34209335 0.51685059 -1.55394506 +16 +Lattice="9.10345643 -4e-07 -4e-07 0.0 5.44727755 -2.4e-07 0.0 0.0 6.75878511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.4311294555664 pbc="T T T" +Sc 0.55314668 5.20789196 3.93248531 1.55504441 -1.22121334 -3.20274043 +Sc 3.03448545 3.63151825 4.50585647 -0.33111495 0.63174862 2.94320154 +Sc 6.82759232 0.45393948 3.37939224 0.63409448 -1.33058774 0.00610173 +Sc 5.31034955 2.72363854 2.81616013 0.67042494 1.19568789 -1.01171887 +S 0.00000000 2.72363877 0.56323195 0.67186415 -0.05330148 0.63171089 +S 1.51724277 4.99333771 6.19555275 1.91225672 -0.48757565 -0.53740740 +S 1.51724277 0.90787954 1.68969617 -0.43531358 0.92940879 2.37841463 +S 6.82759232 1.81575887 1.12646383 -0.47599140 -0.00670451 -0.37111270 +S 3.79310688 -0.00000017 -0.00000017 -0.72210884 -0.50810516 -0.52786481 +S 6.82759232 3.63151808 -0.00000046 0.37991115 -1.51545906 1.69642186 +S 5.31034955 4.53939771 4.50585633 -0.97847587 -0.34134400 -1.05539620 +S 8.34483509 -0.00000037 5.63232054 -2.56560779 1.21954358 0.63340306 +Li 3.03448545 0.90787948 3.94262445 0.73350304 -0.00636789 -0.26091054 +Li 0.00000000 2.26969900 3.37939245 0.24561624 1.19168699 -0.65038401 +Li 5.31034955 1.81575893 5.63232059 0.04799035 -0.21426755 0.88222528 +Li 3.03448545 3.63151825 1.68969598 -1.34209335 0.51685059 -1.55394506 12 -Lattice="5.3429928 -2.3e-07 -2.3e-07 0.0 5.3429928 -2.3e-07 0.0 0.0 5.3429928" Properties=species:S:1:pos:R:3:forces:R:3 energy=61.92016711 stress="-1.937591620841357 -0.1498761526679244 0.030837156315094823 -0.1498761526679244 -1.4926043425885946 -0.2359080081640897 0.030837156315094823 -0.2359080081640897 -1.0753824259897726" free_energy=61.87740969 pbc="T T T" -Li 1.70368779 4.91552766 2.37090687 -0.11065194 0.90676326 -4.31051520 -Li 1.23633664 2.54376874 2.79509980 -6.22600610 7.04369923 1.07562276 -Li 4.37455698 2.85994132 2.28936540 6.44839327 -1.22313698 -6.48649543 -S 4.27439424 0.00000019 3.20579587 9.07341819 0.81956989 32.45836292 -S 2.67149640 1.06859866 3.20579584 13.51509363 -11.11651281 9.03320063 -S 0.00000000 1.06859856 2.13719718 -12.83095986 -0.57142663 -49.22289498 -S 2.67149640 3.74009506 3.20579594 -21.73710802 21.18759060 60.02255567 -S 0.00000000 4.27439424 2.13719731 38.85119074 -3.72873253 -5.76273629 -S 4.27439424 1.60289803 3.20579596 -2.66876725 23.37902143 22.50400808 -Sc 3.74009496 4.27439440 2.13719747 -28.07882068 -10.00024627 -46.07078761 -Sc 2.67149640 2.67149650 2.13719737 3.25913037 -21.62232349 -45.78109611 -Sc 1.06859856 1.06859862 3.20579575 0.50508765 -5.07426570 32.54077555 +Lattice="5.3429928 -2.3e-07 -2.3e-07 0.0 5.3429928 -2.3e-07 0.0 0.0 5.3429928" Properties=species:S:1:pos:R:3:forces:R:3 energy=23.876392364501953 pbc="T T T" +Li 1.70368779 4.91552766 2.37090687 0.12217146 0.75023454 -2.94882107 +Li 1.23633664 2.54376874 2.79509980 -5.48997068 6.89495993 0.38394406 +Li 4.37455698 2.85994132 2.28936540 4.77044106 -1.31261957 -2.64486694 +S 4.27439424 0.00000019 3.20579587 1.94801927 -8.91304207 14.38929749 +S 2.67149640 1.06859866 3.20579584 10.22761536 -1.89903235 1.18783724 +S 0.00000000 1.06859856 2.13719718 -10.08150101 -0.35255456 -35.38241959 +S 2.67149640 3.74009506 3.20579594 -6.85840654 9.78081322 29.80496979 +S 0.00000000 4.27439424 2.13719731 18.46026421 -4.49259758 -2.06087637 +S 4.27439424 1.60289803 3.20579596 -4.67076206 20.05805206 15.06947136 +Sc 3.74009496 4.27439440 2.13719747 -13.57867050 1.25319195 -20.75284004 +Sc 2.67149640 2.67149650 2.13719737 0.32011104 -17.17639351 -23.84832954 +Sc 1.06859856 1.06859862 3.20579575 4.83069277 -4.59100962 26.80263138 12 -Lattice="5.3429928 -2.3e-07 -2.3e-07 0.0 5.3429928 -2.3e-07 0.0 0.0 5.3429928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.83961264 stress="-0.20438541955910686 -0.013810432328585382 0.017862517414409647 -0.013810432328585382 -0.21307960773983606 0.009809470039671671 0.017862517414409647 0.009809470039671671 -0.25008027808440736" free_energy=-60.92639872 pbc="T T T" -Li 2.18814630 5.17721845 2.37449723 0.00015515 0.00200370 -0.00204548 -Li 0.70435050 3.46671525 3.23180492 0.00103401 0.00243505 -0.00081781 -Li 3.87517821 2.33150723 2.73919757 0.00069201 -0.00858404 0.00468530 -S 4.20887568 4.93502493 3.09761037 0.00131813 0.00288683 -0.00278756 -S 1.92711860 1.73130569 3.15356873 -0.00327936 -0.00171325 -0.00137659 -S -0.33959865 1.04013998 1.39691058 -0.00150696 -0.00169280 -0.00257946 -S 2.62243031 4.41834173 4.50916258 -0.00265081 -0.00192301 -0.00078598 -S 1.30524468 3.73938033 1.11892576 0.00043633 0.00023276 0.00270837 -S 4.76935702 2.40836278 4.60347522 0.00542669 0.00421690 0.00256825 -Sc 4.23766394 4.08310476 0.87702220 -0.00097812 0.00114539 0.00355695 -Sc 2.64393730 1.77410966 0.28570358 -0.00157179 0.00214892 -0.00343630 -Sc 0.54384876 0.32609399 4.64526186 0.00092472 -0.00115645 0.00031030 +Lattice="5.3429928 -2.3e-07 -2.3e-07 0.0 5.3429928 -2.3e-07 0.0 0.0 5.3429928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.83793258666992 pbc="T T T" +Li 2.18814630 5.17721845 2.37449723 -0.28961313 -0.04491783 -0.28006059 +Li 0.70435050 3.46671525 3.23180492 -0.07043122 0.14675039 0.02547202 +Li 3.87517821 2.33150723 2.73919757 0.16086465 0.42999241 0.18585034 +S 4.20887568 4.93502493 3.09761037 1.76560354 -1.42124629 0.86092359 +S 1.92711860 1.73130569 3.15356873 -0.01305854 -0.23618579 0.65429848 +S -0.33959865 1.04013998 1.39691058 -0.30799443 0.78376126 -0.80074573 +S 2.62243031 4.41834173 4.50916258 -1.19181061 0.28861159 0.28474927 +S 1.30524468 3.73938033 1.11892576 0.15468359 -0.36817738 0.46487015 +S 4.76935702 2.40836278 4.60347522 -0.57156289 0.65403110 -0.87070656 +Sc 4.23766394 4.08310476 0.87702220 -0.52538812 -0.10338408 0.74046957 +Sc 2.64393730 1.77410966 0.28570358 0.78686255 0.20206553 -0.04426146 +Sc 0.54384876 0.32609399 4.64526186 0.10184535 -0.33130118 -1.22085929 12 -Lattice="4.75423537 0.88033522 -0.78581362 0.90838996 7.00861502 -0.45858551 -0.74559878 -0.36775701 7.5248716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.75190697 stress="7.085485989885192e-07 1.6073820866978413e-06 2.1316001966716502e-07 1.6073820866978413e-06 1.1901309601234197e-07 1.5321032451305634e-07 2.1316001966716502e-07 1.5321032451305634e-07 3.114088631195186e-06" free_energy=-72.75197831 pbc="T T T" -Li 2.31118835 6.89258136 3.18426957 0.00032166 -0.00052668 0.00048649 -Li 1.28745745 4.45528232 4.05245869 -0.00045275 -0.00017411 0.00005466 -Li 3.01643012 2.41789645 2.28000639 0.00089962 0.00028672 0.00017057 -S 4.63509773 7.24576644 2.70456238 -0.00004139 -0.00001828 -0.00006311 -S 1.48753357 2.12181726 4.71986342 -0.00005137 -0.00015469 -0.00000977 -S 3.92818156 1.61713991 0.14531989 0.00008652 0.00020688 -0.00003785 -S 1.91667718 5.80391912 6.03687085 -0.00029260 0.00015493 0.00004740 -S 2.45465365 4.79067293 1.70443404 0.00007844 -0.00002056 -0.00003847 -S 4.24720502 3.86546736 6.37960851 -0.00023693 0.00030324 -0.00044479 -Sc 4.54081574 6.27674045 0.36296533 -0.00012795 -0.00003612 -0.00018979 -Sc 1.86423434 3.36579408 6.91986030 -0.00001102 -0.00007744 0.00006093 -Sc 4.15263888 1.53817113 5.31722593 -0.00017221 0.00005610 -0.00003628 -16 -Lattice="11.61464266 -5.1e-07 -5.1e-07 0.0 5.596748 -2.4e-07 0.0 0.0 5.89314951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.20975129 stress="-0.029672494862808575 0.006603163005035906 0.013206818446417315 0.006603163005035906 -0.020259113738529472 -0.014376820464711651 0.013206818446417315 -0.014376820464711651 0.01888201658746861" free_energy=-74.33815264 pbc="T T T" -Sc 1.13698826 3.87253876 2.43233165 -1.79840565 1.81998220 1.77610871 -Sc 10.64675581 2.33197788 0.98219104 0.12206817 -0.47670357 -0.13057463 -Sc 3.87154751 2.79837383 2.94657447 2.36904907 -0.61429823 2.22445595 -Sc 7.74309515 2.79837366 0.49109531 -2.28234602 1.32407195 -2.17316399 -S 5.80732133 1.86558239 4.91095757 -1.30892750 -0.94589031 -0.54155472 -S 6.77520818 3.26476935 2.45547854 -1.48733522 0.57832382 1.99728853 -S 8.71098199 1.39918662 4.91095746 1.05147976 -0.52253346 0.86063329 -S 10.64675581 5.13035188 3.92876567 1.32715465 -0.94534839 -1.29005526 -S 0.00000000 0.93279135 5.40205370 0.84833987 -1.19927302 -0.42551589 -S 2.90366066 0.93279122 4.91095774 0.47957071 -0.14695609 -1.49692108 -S 4.83943448 -0.00000021 -0.00000021 0.07194151 1.77406528 -0.45055084 -S 2.90366066 3.73116522 0.98219132 0.47360478 -0.17538562 -0.34965315 -Li 8.71098199 0.93279097 1.96438273 -0.78050627 -1.14601351 1.75182990 -Li 1.93577382 1.39918691 1.96438301 -0.30972012 -1.19208641 -0.91665865 -Li 4.83943448 -0.00000021 2.94657454 0.48862177 0.04559792 0.19702208 -Li 9.67886884 4.66395622 0.49109515 0.73541048 1.82244744 -1.03269025 -16 -Lattice="12.43167184 1.18075757 -0.33999978 0.53583629 5.94536833 -0.24588297 -0.19063161 -0.14046278 4.55928667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.42483755 stress="-0.00011809765386884868 0.00012968515911576084 0.0001775952203433875 0.00012968515911576084 -0.00013669736978850816 -0.0002731875526815826 0.0001775952203433875 -0.0002731875526815826 0.0004813632217494907" free_energy=-91.58458971 pbc="T T T" -Sc 1.77118108 4.87009049 2.41206564 0.01572213 0.04149685 -0.01819999 -Sc 11.52336782 3.52854224 0.36954131 0.01865411 -0.03295919 0.03795991 -Sc 4.49240189 3.53588402 2.76599430 0.01579798 0.02697381 0.02964561 -Sc 7.70297771 3.99583587 -0.36577162 0.03745524 -0.02022171 -0.02034170 -S 6.23983673 1.76699120 3.33094763 0.00144584 -0.01111712 -0.02781854 -S 6.83106093 4.13932767 1.85930553 -0.01660032 -0.02308408 -0.03416472 -S 9.28487492 2.11722980 4.69508281 0.01083981 -0.00668269 -0.00419316 -S 11.69230334 5.38731651 1.93656432 0.03718920 -0.02965077 0.02161044 -S 0.34145555 0.66931548 4.24230473 -0.01555052 -0.03378857 0.01569681 -S 2.75704911 1.85566679 2.39307950 0.00784685 0.03520313 0.01418188 -S 5.67073352 0.25867758 -0.06929602 0.05874620 -0.03635744 -0.01213707 -S 3.34833555 4.45051203 0.32941339 0.04034024 0.07070528 0.03167412 -Li 8.84799135 1.28981985 2.33892947 -0.07143807 0.03744470 -0.01245301 -Li 2.76659198 1.70783897 0.10942115 -0.06494483 -0.00132722 0.00839418 -Li 4.71217571 0.46335535 2.07984171 -0.04620029 0.00493722 -0.04962752 -Li 11.68234869 6.53528822 -0.40262635 -0.02930358 -0.02157220 0.01977277 -16 -Lattice="12.43167184 1.18075757 -0.33999978 0.53583629 5.94536833 -0.24588297 -0.19063161 -0.14046278 4.55928667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.42483755 stress="-0.00011809765386884868 0.00012968515911576084 0.0001775952203433875 0.00012968515911576084 -0.00013669736978850816 -0.0002731875526815826 0.0001775952203433875 -0.0002731875526815826 0.0004813632217494907" free_energy=-91.58458971 pbc="T T T" -Sc 1.77118108 4.87009049 2.41206564 0.01572213 0.04149685 -0.01819999 -Sc 11.52336782 3.52854224 0.36954131 0.01865411 -0.03295919 0.03795991 -Sc 4.49240189 3.53588402 2.76599430 0.01579798 0.02697381 0.02964561 -Sc 7.70297771 3.99583587 -0.36577162 0.03745524 -0.02022171 -0.02034170 -S 6.23983673 1.76699120 3.33094763 0.00144584 -0.01111712 -0.02781854 -S 6.83106093 4.13932767 1.85930553 -0.01660032 -0.02308408 -0.03416472 -S 9.28487492 2.11722980 4.69508281 0.01083981 -0.00668269 -0.00419316 -S 11.69230334 5.38731651 1.93656432 0.03718920 -0.02965077 0.02161044 -S 0.34145555 0.66931548 4.24230473 -0.01555052 -0.03378857 0.01569681 -S 2.75704911 1.85566679 2.39307950 0.00784685 0.03520313 0.01418188 -S 5.67073352 0.25867758 -0.06929602 0.05874620 -0.03635744 -0.01213707 -S 3.34833555 4.45051203 0.32941339 0.04034024 0.07070528 0.03167412 -Li 8.84799135 1.28981985 2.33892947 -0.07143807 0.03744470 -0.01245301 -Li 2.76659198 1.70783897 0.10942115 -0.06494483 -0.00132722 0.00839418 -Li 4.71217571 0.46335535 2.07984171 -0.04620029 0.00493722 -0.04962752 -Li 11.68234869 6.53528822 -0.40262635 -0.02930358 -0.02157220 0.01977277 -4 -Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.90937201 stress="-0.08623264772832216 0.01322921522810427 0.01051928135212994 0.01322921522810427 0.008984635135177726 -0.005809223115084916 0.01051928135212994 -0.005809223115084916 -0.10569507076906662" free_energy=-17.9334299 pbc="T T T" -Sc 4.25261821 1.08606995 0.81104418 2.22684288 -1.66900490 -0.90970530 -Li 2.29284388 1.65381297 1.80574056 -1.50778551 0.37509868 0.90056431 -S 1.37849613 3.81564477 1.68176023 -0.62144784 -0.05685008 0.00217017 -S 3.62081177 3.37299673 1.20145601 -0.09760953 1.35075630 0.00697082 -4 -Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.88075211 stress="-0.06356581934090846 0.003873416407050845 -0.022248640541391182 0.003873416407050845 0.024960174652924258 0.020252014777121383 -0.022248640541391182 0.020252014777121383 -0.13885903370560532" free_energy=-18.93922006 pbc="T T T" -Sc 4.60289486 0.94102603 0.55381394 -0.00158631 0.00593889 0.00604603 -Li 2.41033031 2.02605696 2.39076819 0.00119199 -0.00313224 -0.00216966 -S 1.05444945 3.55830528 1.65627418 -0.00441108 0.00286379 0.00061149 -S 3.47709537 3.40313615 0.89914474 0.00480540 -0.00567045 -0.00448786 -4 -Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.88075211 stress="-0.06356581934090846 0.003873416407050845 -0.022248640541391182 0.003873416407050845 0.024960174652924258 0.020252014777121383 -0.022248640541391182 0.020252014777121383 -0.13885903370560532" free_energy=-18.93922006 pbc="T T T" -Sc 4.60289486 0.94102603 0.55381394 -0.00158631 0.00593889 0.00604603 -Li 2.41033031 2.02605696 2.39076819 0.00119199 -0.00313224 -0.00216966 -S 1.05444945 3.55830528 1.65627418 -0.00441108 0.00286379 0.00061149 -S 3.47709537 3.40313615 0.89914474 0.00480540 -0.00567045 -0.00448786 -4 -Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.64786588 stress="-0.4860982958427651 0.0415317152030184 0.11875060456505696 0.0415317152030184 -0.43446556793621643 0.1425546670416126 0.11875060456505696 0.1425546670416126 -0.3761392557077063" free_energy=-10.66008015 pbc="T T T" -Sc 0.86691110 1.49305040 3.28648986 -9.70407804 -5.45576429 17.80627114 -Li 4.52608093 3.04513522 2.05938136 -6.51427952 1.64358393 -1.70943941 -S 2.56766699 0.68373917 2.51048112 12.49709698 -1.66217727 1.14297497 -S 1.42566367 2.46503389 1.79070552 3.72126059 5.47435764 -17.23980670 -4 -Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.44471435 stress="-0.015097434431368779 4.103077597473329e-05 -1.4935931338238636e-08 4.103077597473329e-05 -0.07298852503640278 8.48317833598986e-06 -1.4935931338238636e-08 8.48317833598986e-06 0.03555387475418091" free_energy=-23.46145839 pbc="T T T" -Sc 1.15875049 1.67778240 3.53058827 -0.00160404 -0.00225637 0.00044712 -Li 3.53489781 2.23290954 1.29352434 -0.00141062 0.00169906 -0.00172244 -S 3.53437564 0.86943422 3.53082519 0.00197038 0.00190629 -0.00007662 -S 1.15829875 2.90683249 1.29212001 0.00104428 -0.00134898 0.00135194 -4 -Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.44471435 stress="-0.015097434431368779 4.103077597473329e-05 -1.4935931338238636e-08 4.103077597473329e-05 -0.07298852503640278 8.48317833598986e-06 -1.4935931338238636e-08 8.48317833598986e-06 0.03555387475418091" free_energy=-23.46145839 pbc="T T T" -Sc 1.15875049 1.67778240 3.53058827 -0.00160404 -0.00225637 0.00044712 -Li 3.53489781 2.23290954 1.29352434 -0.00141062 0.00169906 -0.00172244 -S 3.53437564 0.86943422 3.53082519 0.00197038 0.00190629 -0.00007662 -S 1.15829875 2.90683249 1.29212001 0.00104428 -0.00134898 0.00135194 -4 -Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.13371362 stress="-0.8409595167087336 -0.06657053601664939 0.29268390728723337 -0.06657053601664939 -0.9449379042518108 0.2021128586299741 0.29268390728723337 0.2021128586299741 -0.33802657937898184" free_energy=-9.15807204 pbc="T T T" -Li 0.24893673 0.49629495 1.24153170 0.58627988 -2.09642398 -1.63064408 -S 2.31537381 3.11882213 1.33275684 -2.96913105 13.93695658 -2.52397229 -S 2.86625350 1.55646400 1.79663857 -7.33695747 -14.95225941 13.15087030 -Sc 0.38051112 2.37700716 1.33582604 9.71980864 3.11172681 -8.99625394 -4 -Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.93582851 stress="-0.21943649647343552 -0.11105861277088985 -0.02097798309103875 -0.11105861277088985 -0.5422063277307311 -0.005702845142901739 -0.02097798309103875 -0.005702845142901739 -0.19256924791846272" free_energy=-15.97856843 pbc="T T T" -Li 0.19838377 0.25897615 1.16691482 0.00368851 0.00346006 0.00122235 -S 2.32244732 3.63205303 1.39433002 0.00135352 -0.00209422 -0.00466172 -S 2.52132679 1.51671658 2.36383257 -0.00294976 -0.00008495 0.00042535 -Sc 0.76891728 2.14084244 0.78167577 -0.00209228 -0.00128089 0.00301403 -4 -Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.93582851 stress="-0.21943649647343552 -0.11105861277088985 -0.02097798309103875 -0.11105861277088985 -0.5422063277307311 -0.005702845142901739 -0.02097798309103875 -0.005702845142901739 -0.19256924791846272" free_energy=-15.97856843 pbc="T T T" -Li 0.19838377 0.25897615 1.16691482 0.00368851 0.00346006 0.00122235 -S 2.32244732 3.63205303 1.39433002 0.00135352 -0.00209422 -0.00466172 -S 2.52132679 1.51671658 2.36383257 -0.00294976 -0.00008495 0.00042535 -Sc 0.76891728 2.14084244 0.78167577 -0.00209228 -0.00128089 0.00301403 -4 -Lattice="3.61169598 -1.6e-07 -1.6e-07 0.0 3.61169598 -1.6e-07 0.0 0.0 3.61169598" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.41531353 stress="-2.0033689904657983 -0.018393675820388054 -0.1703341970024083 -0.018393675820388054 -1.5231716416892058 -0.085836560448205 -0.1703341970024083 -0.085836560448205 -0.05775416517674354" free_energy=2.39619998 pbc="T T T" -Li 2.68303616 1.12915033 1.92270215 -2.68317972 -1.48580547 2.68058115 -S 1.33222730 3.06543167 1.72624407 -28.65066316 21.41385128 -0.09255263 -S 2.78662787 2.94473079 1.91166967 37.59734134 -1.87642792 6.45656533 -Sc 0.72233920 1.44467843 1.44467848 -6.26349846 -18.05161788 -9.04459385 -4 -Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.21913303 stress="-0.9075778234324364 -0.07390083294367343 0.055616030020152946 -0.07390083294367343 -0.8675155598238524 0.05588766012906234 0.055616030020152946 0.05588766012906234 -0.2135924064471282" free_energy=-11.23105371 pbc="T T T" -Li 2.58921884 0.04943308 2.76992626 0.36380784 2.24156390 -0.14782411 -S 1.16033737 1.34451564 2.00497400 -9.30630429 -13.52774772 0.99072462 -S 2.47361765 2.35709131 1.85398957 15.59397940 5.97517982 -0.06942249 -Sc 0.65599194 3.31533543 2.08006436 -6.65148295 5.31100401 -0.77347803 -4 -Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.09670454 stress="-0.630468089451727 -0.002030951805035851 -0.14117534959851039 -0.002030951805035851 -0.8235879262369523 0.02197762027161394 -0.14117534959851039 0.02197762027161394 -0.41845807322118683" free_energy=-16.10118399 pbc="T T T" -Li 2.46258770 0.47010932 2.83988199 0.00036932 -0.00691575 0.00126553 -S 0.84608003 0.98485977 1.92104121 -0.00022366 0.00337134 0.00898259 -S 2.83041396 2.50059767 2.02035463 -0.00136960 -0.00088944 -0.00671189 -Sc 0.74008407 3.11080874 1.92767636 0.00122393 0.00443385 -0.00353623 -4 -Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.09670454 stress="-0.630468089451727 -0.002030951805035851 -0.14117534959851039 -0.002030951805035851 -0.8235879262369523 0.02197762027161394 -0.14117534959851039 0.02197762027161394 -0.41845807322118683" free_energy=-16.10118399 pbc="T T T" -Li 2.46258770 0.47010932 2.83988199 0.00036932 -0.00691575 0.00126553 -S 0.84608003 0.98485977 1.92104121 -0.00022366 0.00337134 0.00898259 -S 2.83041396 2.50059767 2.02035463 -0.00136960 -0.00088944 -0.00671189 -Sc 0.74008407 3.11080874 1.92767636 0.00122393 0.00443385 -0.00353623 -4 -Lattice="2.97669631 -1.3e-07 -1.3e-07 0.0 2.97669631 -1.3e-07 0.0 0.0 5.99423032" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.87993882 stress="-0.8769512891022209 0.03518772039118248 -0.5838832794182788 0.03518772039118248 -2.54744126854257 -0.027942747452928008 -0.5838832794182788 -0.027942747452928008 -0.8866986752375909" free_energy=16.85150377 pbc="T T T" -Li 1.24114567 1.54316090 3.49679678 6.77281515 -1.55445157 3.57997603 -S 2.56274933 2.89124823 2.32180278 -33.16849859 4.67575276 -28.99869838 -S 2.80543069 1.42403264 2.30800309 8.21619788 -5.66013709 -8.58582273 -Sc 0.59533926 0.00000003 3.59653823 18.17948556 2.53883590 34.00454508 -4 -Lattice="3.87601025 -0.0 0.0 -1.93800513 3.35672335 0.0 0.0 0.0 6.17200675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.11552577 stress="0.045261342350502484 -0.0 -0.0 -0.0 0.045261342350502484 0.0 -0.0 0.0 -0.013135152015569845" free_energy=-23.11552577 pbc="T T T" -Sc -0.00000002 2.23781564 3.08600338 -0.00000000 -0.00000000 -0.00000000 -S 0.00000000 0.00000000 4.59104259 -0.00000000 -0.00000000 -1.42930986 -S 1.93800503 1.11890771 1.58096416 0.00000000 0.00000000 1.42930986 -Na -0.00000002 2.23781564 0.00000000 -0.00000000 -0.00000000 -0.00000000 -4 -Lattice="3.69377684 1.027e-05 -4.35e-06 -1.84687953 3.19890507 5.85e-06 -9.42e-06 7.96e-06 6.7357401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.6163306 stress="0.0002428572449183001 6.844314077261064e-07 2.106446914894341e-07 6.844314077261064e-07 0.00024121053508260006 1.0132029009320071e-06 2.106446914894341e-07 1.0132029009320071e-06 0.0004089326179737" free_energy=-23.6163306 pbc="T T T" -Sc 0.00000120 2.13261079 3.36787250 -0.00000001 0.00000001 -0.00000001 -S -0.00000827 0.00000649 4.81870987 0.00000902 -0.00001224 0.00519953 -S 1.84689018 1.06631006 1.91702928 -0.00000903 0.00001225 -0.00519956 -Na 0.00000589 2.13260678 0.00000252 0.00000002 -0.00000002 0.00000004 -4 -Lattice="3.69274164 -1.258e-05 1.594e-05 -1.84638171 3.1980152 -2.775e-05 2.758e-05 -4.143e-05 6.73328439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.61832778 stress="-3.204926930862378e-05 1.351099480479949e-07 -1.5444988822545677e-06 1.351099480479949e-07 -3.0154322171969122e-05 9.116036153808792e-07 -1.5444988822545677e-06 9.116036153808792e-07 1.7493395944078427e-05" free_energy=-23.61832778 pbc="T T T" -Sc 0.00000651 2.13198524 3.36662901 -0.00000009 -0.00000003 0.00000002 -S 0.00001866 -0.00002536 4.81809537 -0.00002397 0.00004639 -0.00015864 -S 1.84637605 1.06598066 1.91519033 0.00002408 -0.00004632 0.00015861 -Na -0.00000726 2.13200592 -0.00001312 -0.00000002 -0.00000003 0.00000001 -16 -Lattice="3.37719865 -1.1e-07 0.94362868 0.0 12.44531086 -5.4e-07 0.0 0.0 7.85070993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.95142538 stress="-0.11490425423139466 0.023348847327032473 -0.014966196072707045 0.023348847327032473 -0.056079894328464296 -0.045432987259328254 -0.014966196072707045 -0.045432987259328254 -0.13491105387124622" free_energy=-61.11010941 pbc="T T T" -Sc 1.69055837 1.58790562 7.08401005 -0.32003004 0.49463233 -0.36417078 -Sc 2.81433220 3.11132762 1.44058290 0.06630103 1.17908761 -0.40934030 -Sc 2.53289899 11.40820158 5.94152766 -1.65668057 1.76346154 -0.20444256 -Sc 1.12573287 9.33398311 4.23989745 0.43680993 -0.61840993 -0.47168388 -S 0.00000000 5.18554623 4.57958054 5.28875332 -6.45156855 -4.17665094 -S 2.25146578 5.18554616 3.24598885 0.70361151 -2.73921005 -2.29638615 -S 1.40716612 7.25976458 3.01008159 0.13376793 0.57216537 -0.59427094 -S 0.56286645 7.25976461 0.15727113 0.04757221 -0.16904301 5.33695805 -S 2.53289899 6.22265535 6.59575369 -6.72914680 -3.24019316 -6.58053019 -S 2.53289899 7.25976454 7.90420532 0.44588733 8.90022698 6.74994653 -S 1.40716612 9.33398310 1.70162990 -0.33798922 1.15909244 2.14276374 -S 0.28143321 10.37109233 6.62089352 1.48144133 -0.82853850 0.71398144 -Li 0.56286645 3.11132770 2.77417460 -0.02589733 0.14464664 0.86000115 -Li 0.00000000 11.40820166 2.61690279 0.45158808 -0.05527222 -1.43556981 -Li 1.68859932 3.11132766 5.05139497 -0.24608491 1.10441253 -0.34283414 -Li 2.81433220 -0.00000009 0.78635723 0.26009619 -1.21549003 1.07222879 -16 -Lattice="3.37719865 -1.1e-07 0.94362868 0.0 12.44531086 -5.4e-07 0.0 0.0 7.85070993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.95142538 stress="-0.11490425423139466 0.023348847327032473 -0.014966196072707045 0.023348847327032473 -0.056079894328464296 -0.045432987259328254 -0.014966196072707045 -0.045432987259328254 -0.13491105387124622" free_energy=-61.11010941 pbc="T T T" -Sc 1.69055837 1.58790562 7.08401005 -0.32003004 0.49463233 -0.36417078 -Sc 2.81433220 3.11132762 1.44058290 0.06630103 1.17908761 -0.40934030 -Sc 2.53289899 11.40820158 5.94152766 -1.65668057 1.76346154 -0.20444256 -Sc 1.12573287 9.33398311 4.23989745 0.43680993 -0.61840993 -0.47168388 -S 0.00000000 5.18554623 4.57958054 5.28875332 -6.45156855 -4.17665094 -S 2.25146578 5.18554616 3.24598885 0.70361151 -2.73921005 -2.29638615 -S 1.40716612 7.25976458 3.01008159 0.13376793 0.57216537 -0.59427094 -S 0.56286645 7.25976461 0.15727113 0.04757221 -0.16904301 5.33695805 -S 2.53289899 6.22265535 6.59575369 -6.72914680 -3.24019316 -6.58053019 -S 2.53289899 7.25976454 7.90420532 0.44588733 8.90022698 6.74994653 -S 1.40716612 9.33398310 1.70162990 -0.33798922 1.15909244 2.14276374 -S 0.28143321 10.37109233 6.62089352 1.48144133 -0.82853850 0.71398144 -Li 0.56286645 3.11132770 2.77417460 -0.02589733 0.14464664 0.86000115 -Li 0.00000000 11.40820166 2.61690279 0.45158808 -0.05527222 -1.43556981 -Li 1.68859932 3.11132766 5.05139497 -0.24608491 1.10441253 -0.34283414 -Li 2.81433220 -0.00000009 0.78635723 0.26009619 -1.21549003 1.07222879 -4 -Lattice="3.93324128 -1.7e-07 -1.7e-07 0.0 5.33963907 -2.3e-07 0.0 0.0 3.46055746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.32498653 stress="-0.2516463387030844 -0.018322923190167175 -0.009444249050672454 -0.018322923190167175 -0.3785428048170905 -0.009358018551358954 -0.009444249050672454 -0.009358018551358954 -0.03037401925494381" free_energy=-15.34470971 pbc="T T T" -Sc 2.44879736 4.68458646 1.56389399 1.14066540 11.67202409 -0.54433800 -Li 0.99537471 1.14385904 2.10372829 -1.54741422 -0.19381937 1.03766722 -S 1.90668721 2.81703736 1.39309215 -1.74291005 -9.51741905 -2.12111563 -S 0.00000000 3.20378344 2.07633461 2.14965887 -1.96078567 1.62778641 -4 -Lattice="3.93324128 -1.7e-07 -1.7e-07 0.0 5.33963907 -2.3e-07 0.0 0.0 3.46055746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82101389 stress="-0.09132768265394976 -0.0023018357977028347 -0.004021420882288785 -0.0023018357977028347 -0.07768419452897313 0.0010892017505090286 -0.004021420882288785 0.0010892017505090286 -0.06720797159443859" free_energy=-17.87282966 pbc="T T T" -Sc 2.82311158 4.76428301 1.78447315 0.00642925 -0.00059445 -0.00017167 -Li 0.84242052 1.23403877 1.76893283 -0.00267680 0.00299893 -0.00795005 -S 1.78605839 2.93093582 0.84678042 0.00011790 0.00233194 0.00150367 -S -0.10073125 2.92000876 2.73686265 -0.00387035 -0.00473642 0.00661804 -4 -Lattice="3.76338101 -0.02958113 -0.69123618 -0.04989038 5.45363239 0.02892307 -0.36343323 0.03626422 4.72376259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63598067 stress="-0.005233042762672175 0.002047181988189451 -0.0007710275408857096 0.002047181988189451 0.012685759519978137 0.002540082090305334 -0.0007710275408857096 0.002540082090305334 0.00016198176694802514" free_energy=-18.72558609 pbc="T T T" -Sc 2.46926349 4.64051177 2.04251481 -0.10362239 -0.07597792 -0.04156124 -Li 0.61071409 1.72926826 2.25232402 -0.01204857 0.40532036 -0.00536894 -S 1.66266862 2.93128493 0.61295770 -0.13394809 0.04112806 0.81451117 -S 3.28025607 2.80613312 3.26706214 0.24961905 -0.37047050 -0.76758099 -4 -Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.97585024 stress="-0.14165291748339062 -0.0010452570947913312 0.023194837458958884 -0.0010452570947913312 -0.09954670030721248 -0.006830618015469172 0.023194837458958884 -0.006830618015469172 -0.06450795133834474" free_energy=-19.98102805 pbc="T T T" -Sc 1.32455909 2.02259742 1.56831696 -1.78696468 0.40074654 0.24952492 -Li 3.54576293 3.44145939 1.83323681 -0.70503050 0.56876110 0.52616340 -S 0.35382299 4.37473328 1.60294122 3.03930807 -2.49658250 0.54834762 -S 3.51886258 1.34488296 1.21934573 -0.54731289 1.52707487 -1.32403594 -4 -Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16825438 stress="0.051636010278748916 1.1975583559832207e-07 2.2996447159241934e-05 1.1975583559832207e-07 -0.16659465502419096 3.2272035010835684e-06 2.2996447159241934e-05 3.2272035010835684e-06 -0.04578458068085673" free_energy=-22.20204009 pbc="T T T" -Sc 0.92871178 1.67312117 1.81892524 -0.00332058 0.00419823 0.00128660 -Li 3.44207954 3.92241755 2.07319335 0.00126233 -0.00838106 0.00219223 -S 0.92915250 3.91466840 1.79584936 0.00205818 0.00155557 -0.00032821 -S 3.44306376 1.67346594 0.53587280 0.00000007 0.00262726 -0.00315063 -4 -Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16825438 stress="0.051636010278748916 1.1975583559832207e-07 2.2996447159241934e-05 1.1975583559832207e-07 -0.16659465502419096 3.2272035010835684e-06 2.2996447159241934e-05 3.2272035010835684e-06 -0.04578458068085673" free_energy=-22.20204009 pbc="T T T" -Sc 0.92871178 1.67312117 1.81892524 -0.00332058 0.00419823 0.00128660 -Li 3.44207954 3.92241755 2.07319335 0.00126233 -0.00838106 0.00219223 -S 0.92915250 3.91466840 1.79584936 0.00205818 0.00155557 -0.00032821 -S 3.44306376 1.67346594 0.53587280 0.00000007 0.00262726 -0.00315063 -4 -Lattice="3.73975351 -1.6e-07 -1.6e-07 0.0 4.15474533 -1.8e-07 0.0 0.0 4.75209661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.44077489 stress="-0.6897915714799077 -0.06938108730140823 0.016776762150341823 -0.06938108730140823 -0.39428049937127135 -0.04552123034574242 0.016776762150341823 -0.04552123034574242 -0.1287011407188298" free_energy=-11.45765987 pbc="T T T" -Sc 0.20137133 4.06124456 2.44712894 -14.44438362 -7.03614734 7.04311771 -Li 1.27213370 2.20525684 1.93085245 -3.47498650 2.58703234 -2.85096463 -S 2.75705306 1.74666998 2.81671816 7.44834066 7.78622979 7.72674017 -S 1.86987675 0.41547462 1.90083874 10.47102946 -3.33711480 -11.91889325 -4 -Lattice="3.73975351 -1.6e-07 -1.6e-07 0.0 4.15474533 -1.8e-07 0.0 0.0 4.75209661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.26789058 stress="-0.04396989517599132 4.0111607650291835e-05 0.012350322844006887 4.0111607650291835e-05 -0.1264119609664947 6.057641132694776e-05 0.012350322844006887 6.057641132694776e-05 -0.01502962676984782" free_energy=-23.2678914 pbc="T T T" -Sc -0.30929284 4.18490393 2.70750436 0.00658985 -0.00152517 0.00223577 -Li 1.85065001 2.10687057 1.54365131 -0.00276256 -0.00092140 -0.00310043 -S 3.07344574 2.10757658 3.73495031 -0.00694337 -0.00161141 -0.00446916 -S 1.48563193 0.02929492 1.10943235 0.00311607 0.00405798 0.00533382 -4 -Lattice="3.703715 3.45e-06 0.00655405 -4e-07 4.99866718 8.302e-05 -0.00656517 -6.54e-05 3.72455285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.60411641 stress="7.469588461492049e-07 2.656823189614727e-07 2.6461564505185925e-06 2.656823189614727e-07 -5.480325880436166e-06 -2.731034733121478e-07 2.6461564505185925e-06 -2.731034733121478e-07 -7.20426190855075e-07" free_energy=-24.62504965 pbc="T T T" -Sc 3.35711323 0.03574624 2.71949759 0.00003160 0.00000196 -0.00024394 -Li 1.50934725 2.53523228 0.85376227 -0.00022076 -0.00000009 -0.00014926 -S 3.35778853 2.53510388 2.71911145 -0.00049575 0.00000109 0.00038644 -S 1.50854720 0.03582751 0.85377394 0.00068491 -0.00000296 0.00000677 -4 -Lattice="3.32169213 -1.5e-07 -1.5e-07 0.0 3.42457965 -1.5e-07 0.0 0.0 6.8220336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.27186615 stress="-0.20694358785765152 0.021323293959277328 0.038069715802958246 0.021323293959277328 -0.24687960469208217 0.013710098721220837 0.038069715802958246 0.013710098721220837 -0.10232550065431588" free_energy=-13.3086565 pbc="T T T" -Sc 1.15447609 3.05469736 5.21639727 -0.54445926 0.92655869 0.12609128 -Li 0.72892996 1.48303374 3.01991866 3.01706591 -0.39372374 -3.42005766 -S 2.45074993 1.13624179 3.70910185 -2.46302173 -3.34673218 9.92804024 -S 2.65735370 2.73966384 2.72881368 -0.00958492 2.81389723 -6.63407385 -4 -Lattice="3.32169213 -1.5e-07 -1.5e-07 0.0 3.42457965 -1.5e-07 0.0 0.0 6.8220336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.22130904 stress="-0.05924283026462197 -1.0113117236668644e-07 -9.72033906737681e-07 -1.0113117236668644e-07 -0.0889384762953595 -1.741012797083002e-06 -9.72033906737681e-07 -1.741012797083002e-06 0.02819682452203212" free_energy=-22.28832474 pbc="T T T" -Sc 0.91866026 2.95680073 5.37281573 0.00186540 0.00352629 0.00870981 -Li 0.91669821 1.25034820 1.97015334 -0.00328055 -0.00399573 -0.00541009 -S 2.57952878 1.24462168 5.36680225 0.00104897 0.00090055 0.00279807 -S 2.57662247 2.96186612 1.96446007 0.00036618 -0.00043110 -0.00609779 -4 -Lattice="3.2932195 9.76e-06 1.25e-05 1.203e-05 3.88620003 -8.912e-05 4.341e-05 -0.00010201 5.29374598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1067363 stress="-9.592706447261623e-06 2.201804691319585e-06 -2.411810252274529e-05 2.201804691319585e-06 6.8547748465560445e-06 -1.633255014477365e-05 -2.411810252274529e-05 -1.633255014477365e-05 -4.898879997438046e-05" free_energy=-23.12807289 pbc="T T T" -Sc 0.90967713 3.35853827 4.16994322 0.00036915 -0.00026178 0.00015063 -Li 0.90944744 1.41523147 1.52361146 0.00017691 0.00028975 -0.00052414 -S 2.55633942 1.41542386 4.16992728 -0.00011593 -0.00028598 0.00058634 -S 2.55623936 3.35837104 1.52320227 -0.00043012 0.00025801 -0.00021283 -4 -Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.21199095 stress="-1.5468802625284197 -0.08408759441435984 0.02001079184640166 -0.08408759441435984 -0.9135951628723206 -0.008816724789646863 0.02001079184640166 -0.008816724789646863 -0.19220046020659048" free_energy=-7.22269479 pbc="T T T" -Li 0.65002678 3.32821099 2.47674218 -1.82094468 -1.64589646 3.86996723 -S 3.31265234 1.25677945 1.93677138 -2.12201299 -0.11350521 4.97830061 -S 2.39923561 3.13460555 2.02872287 3.29082664 3.61670510 4.20174077 -Sc 1.45368438 1.45368443 1.45368451 0.65213102 -1.85730344 -13.05000862 -4 -Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37215834 stress="-0.4118874597174499 3.9255572190658694e-05 -0.07681626036868956 3.9255572190658694e-05 -0.6967555711882725 0.00012635936473652482 -0.07681626036868956 0.00012635936473652482 -0.2776602909283945" free_energy=-18.37426577 pbc="T T T" -Li 0.46458510 3.20228042 2.75386382 -0.00099666 -0.00180045 0.00492197 -S 3.53273758 1.38519273 2.83990448 0.00218415 -0.00339319 -0.00460574 -S 2.16277749 3.20149627 1.72383318 -0.00158019 0.00281146 -0.00728260 -Sc 1.65549891 1.38431104 0.57831945 0.00039271 0.00238218 0.00696637 -4 -Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37215834 stress="-0.4118874597174499 3.9255572190658694e-05 -0.07681626036868956 3.9255572190658694e-05 -0.6967555711882725 0.00012635936473652482 -0.07681626036868956 0.00012635936473652482 -0.2776602909283945" free_energy=-18.37426577 pbc="T T T" -Li 0.46458510 3.20228042 2.75386382 -0.00099666 -0.00180045 0.00492197 -S 3.53273758 1.38519273 2.83990448 0.00218415 -0.00339319 -0.00460574 -S 2.16277749 3.20149627 1.72383318 -0.00158019 0.00281146 -0.00728260 -Sc 1.65549891 1.38431104 0.57831945 0.00039271 0.00238218 0.00696637 -4 -Lattice="5.25978965 -1.5e-07 2.39843539 0.0 5.96044198 -2.6e-07 0.0 0.0 3.04162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.77335511 stress="-0.05279651792557227 0.018410945664199773 -0.027637291978390103 0.018410945664199773 0.031259293282529965 0.01833937249398166 -0.027637291978390103 0.01833937249398166 -0.09678328193465549" free_energy=-17.80466535 pbc="T T T" -Sc 0.94498570 2.99102558 2.96329481 4.07922574 -1.39852728 2.37588868 -S 1.00566589 5.96044195 0.60832558 0.73975696 1.30972736 -0.27392424 -S 4.73381068 3.57626505 3.98356849 -4.97030096 0.41540422 -1.95804519 -Na 3.49668517 0.59604398 2.43330237 0.15131827 -0.32660430 -0.14391925 -4 -Lattice="5.25978965 -1.5e-07 2.39843539 0.0 5.96044198 -2.6e-07 0.0 0.0 3.04162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.89042266 stress="0.039930526865418606 -0.007492817504730375 0.004218514870492361 -0.007492817504730375 0.014477450056921966 0.0017091993944042454 0.004218514870492361 0.0017091993944042454 -0.07287821526299482" free_energy=-19.89666694 pbc="T T T" -Sc 0.85072721 2.69398594 2.78756542 -0.00594611 0.00417488 0.00602259 -S 1.35410139 0.83463815 1.15819605 -0.00144238 0.00172250 0.00241360 -S 4.21589114 3.44178766 3.39359760 -0.00092789 0.00557682 0.00963991 -Na 3.76042770 0.19292283 2.64913248 0.00831637 -0.01147421 -0.01807611 -4 -Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.91462355 stress="-0.7587215636831742 0.025163100501285257 -0.12668395911223124 0.025163100501285257 -0.7822511770732237 -0.030511844315635143 -0.12668395911223124 -0.030511844315635143 -0.28911672722992715" free_energy=-8.93355753 pbc="T T T" -Li 2.33150467 -0.90655003 2.74741947 -0.92940637 1.37186616 -3.16475077 -S 2.48899727 1.15701857 2.16857788 6.48875452 -10.08198885 -11.16383601 -S 0.89038607 1.57861210 2.56152885 -7.94231618 12.27127226 2.39693604 -Sc 0.31436143 3.82087373 2.30387461 2.38296804 -3.56114958 11.93165075 -4 -Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14222054 stress="-0.2266679435995425 0.04698374185014197 0.13569222405170675 0.04698374185014197 -0.1615724351605768 0.06761421290488476 0.13569222405170675 0.06761421290488476 -0.3324378692931181" free_energy=-18.19214519 pbc="T T T" -Li 2.34368835 -0.85194696 2.54025852 0.00017189 0.00078360 -0.00296582 -S 2.53681403 0.88940028 1.43668382 -0.00162820 -0.00205055 -0.00065704 -S 1.08706347 1.75670365 2.86952561 0.00216764 -0.00069261 0.00243117 -Sc 0.05768359 3.85579740 2.93493286 -0.00071133 0.00195955 0.00119170 -4 -Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14222054 stress="-0.2266679435995425 0.04698374185014197 0.13569222405170675 0.04698374185014197 -0.1615724351605768 0.06761421290488476 0.13569222405170675 0.06761421290488476 -0.3324378692931181" free_energy=-18.19214519 pbc="T T T" -Li 2.34368835 -0.85194696 2.54025852 0.00017189 0.00078360 -0.00296582 -S 2.53681403 0.88940028 1.43668382 -0.00162820 -0.00205055 -0.00065704 -S 1.08706347 1.75670365 2.86952561 0.00216764 -0.00069261 0.00243117 -Sc 0.05768359 3.85579740 2.93493286 -0.00071133 0.00195955 0.00119170 -4 -Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.50334425 stress="-0.8955172453044448 0.2231781510839033 -0.13269472528181334 0.2231781510839033 -0.3004715651634105 -0.010545495241069992 -0.13269472528181334 -0.010545495241069992 -0.2634482582009226" free_energy=-12.51566548 pbc="T T T" -Li 1.85399784 1.53286730 2.74247842 -0.67952098 -3.31943782 1.59272560 -S 0.70251855 3.65503939 2.04251046 -13.72204519 1.05692606 -5.22963893 -S 2.26868394 3.29609349 2.37749951 14.26684833 1.99962103 3.88608115 -Sc 0.00000000 0.79782236 1.71108223 0.13471784 0.26289073 -0.24916782 -4 -Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.06493975 stress="-0.791288229987384 0.38716562736402155 -0.033647989790964256 0.38716562736402155 -0.3689677418241354 -0.013833861761715704 -0.033647989790964256 -0.013833861761715704 -0.17062241100703499" free_energy=-12.11376799 pbc="T T T" -Li 2.09592439 1.07513180 2.28391281 0.00287311 0.00054871 0.00147621 -S 0.52587593 3.95109948 2.35258146 -0.00427897 -0.00385560 -0.00579286 -S 2.08869129 3.05017365 2.35953654 0.00068368 0.00642589 -0.00010527 -Sc 0.11470872 1.20541761 1.87753982 0.00072219 -0.00311901 0.00442192 -4 -Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.06493975 stress="-0.791288229987384 0.38716562736402155 -0.033647989790964256 0.38716562736402155 -0.3689677418241354 -0.013833861761715704 -0.033647989790964256 -0.013833861761715704 -0.17062241100703499" free_energy=-12.11376799 pbc="T T T" -Li 2.09592439 1.07513180 2.28391281 0.00287311 0.00054871 0.00147621 -S 0.52587593 3.95109948 2.35258146 -0.00427897 -0.00385560 -0.00579286 -S 2.08869129 3.05017365 2.35953654 0.00068368 0.00642589 -0.00010527 -Sc 0.11470872 1.20541761 1.87753982 0.00072219 -0.00311901 0.00442192 -4 -Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.20802718 stress="-1.1161713350411162 -0.08408557234016531 -0.17620778855144809 -0.08408557234016531 -0.8331074580114107 -0.08548715692256843 -0.17620778855144809 -0.08548715692256843 -0.12039325696419499" free_energy=-7.22645266 pbc="T T T" -Li 2.97994338 3.03810214 0.94635119 -2.40923768 0.08279315 -3.14448805 -S 1.38841036 0.70708999 1.83399714 12.14565180 -6.78969040 2.96687210 -S 0.78891948 2.49394091 2.19211408 5.26078180 9.91491548 7.37801356 -Sc 3.36081822 1.12027290 1.49369717 -14.99719592 -3.20801823 -7.20039761 -4 -Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08252968 stress="-0.32218044553181385 -0.08363346230398322 1.5261600801408974e-05 -0.08363346230398322 -0.2537185925151156 5.219370256335724e-05 1.5261600801408974e-05 5.219370256335724e-05 -0.47446970523788085" free_energy=-20.08272459 pbc="T T T" -Li 2.45985758 3.37039070 -0.25063883 0.00500365 0.00129362 -0.00033752 -S 1.86016666 0.11435310 1.61653223 -0.00335878 -0.00468252 -0.00003404 -S 0.55336006 2.44964425 3.48375089 0.00237511 -0.00035576 -0.00233790 -Sc 3.64470714 1.42501784 1.61651533 -0.00401998 0.00374465 0.00270947 -4 -Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08252968 stress="-0.32218044553181385 -0.08363346230398322 1.5261600801408974e-05 -0.08363346230398322 -0.2537185925151156 5.219370256335724e-05 1.5261600801408974e-05 5.219370256335724e-05 -0.47446970523788085" free_energy=-20.08272459 pbc="T T T" -Li 2.45985758 3.37039070 -0.25063883 0.00500365 0.00129362 -0.00033752 -S 1.86016666 0.11435310 1.61653223 -0.00335878 -0.00468252 -0.00003404 -S 0.55336006 2.44964425 3.48375089 0.00237511 -0.00035576 -0.00233790 -Sc 3.64470714 1.42501784 1.61651533 -0.00401998 0.00374465 0.00270947 -16 -Lattice="5.95808838 -2.6e-07 -2.6e-07 0.0 5.95808838 -2.6e-07 0.0 0.0 10.43068399" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.25816497 stress="-0.03763959869785662 0.0133824356576206 0.002013027251882866 0.0133824356576206 -0.026642485931848148 0.009438674222102343 0.002013027251882866 0.009438674222102343 -0.053045731261240986" free_energy=-72.37776892 pbc="T T T" -Sc 3.02518154 0.14998116 3.93596423 1.42046561 0.33687870 -0.12518174 -Sc 0.99301475 -0.00000004 1.73844732 -0.24963237 0.68145727 2.10345675 -Sc 0.99301475 0.49650730 6.08456556 2.15595966 0.71184208 0.47319294 -Sc 1.98602944 0.99301466 9.56146023 2.59885754 4.25755035 -1.71834797 -S 3.47555154 2.97904404 8.69223634 0.54401951 -0.49121523 0.99744159 -S 2.48253684 5.46158093 7.82301265 -1.76225664 -0.88677856 -2.02433589 -S 4.96507363 0.99301453 5.21534173 -2.05301386 0.24077166 -0.63488823 -S 4.96507363 0.99301453 2.60767074 -0.67340037 -0.68625411 0.29571630 -S 3.97205894 2.97904402 0.86922333 -1.07943389 0.17485107 -0.53066702 -S 0.00000000 0.99301475 -0.00000004 -3.49075084 0.30766716 -0.46983660 -S 4.96507363 2.48253663 6.95378904 0.22401212 0.15330535 0.33584130 -S 3.97205894 -0.00000017 9.56146019 2.62101947 -1.45914298 0.30733085 -Li 0.00000000 4.46856629 3.47689443 -0.94380666 -0.38914276 0.45647051 -Li 1.98602944 4.46856620 -0.00000028 1.21819103 -1.70986277 -0.88113304 -Li 0.00000000 4.96507363 7.82301278 -0.91323961 -0.89232714 0.98826276 -Li 1.48952210 3.47555147 5.21534178 0.38300929 -0.34960009 0.42667750 -16 -Lattice="5.95808838 -2.6e-07 -2.6e-07 0.0 5.95808838 -2.6e-07 0.0 0.0 10.43068399" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.25816497 stress="-0.03763959869785662 0.0133824356576206 0.002013027251882866 0.0133824356576206 -0.026642485931848148 0.009438674222102343 0.002013027251882866 0.009438674222102343 -0.053045731261240986" free_energy=-72.37776892 pbc="T T T" -Sc 3.02518154 0.14998116 3.93596423 1.42046561 0.33687870 -0.12518174 -Sc 0.99301475 -0.00000004 1.73844732 -0.24963237 0.68145727 2.10345675 -Sc 0.99301475 0.49650730 6.08456556 2.15595966 0.71184208 0.47319294 -Sc 1.98602944 0.99301466 9.56146023 2.59885754 4.25755035 -1.71834797 -S 3.47555154 2.97904404 8.69223634 0.54401951 -0.49121523 0.99744159 -S 2.48253684 5.46158093 7.82301265 -1.76225664 -0.88677856 -2.02433589 -S 4.96507363 0.99301453 5.21534173 -2.05301386 0.24077166 -0.63488823 -S 4.96507363 0.99301453 2.60767074 -0.67340037 -0.68625411 0.29571630 -S 3.97205894 2.97904402 0.86922333 -1.07943389 0.17485107 -0.53066702 -S 0.00000000 0.99301475 -0.00000004 -3.49075084 0.30766716 -0.46983660 -S 4.96507363 2.48253663 6.95378904 0.22401212 0.15330535 0.33584130 -S 3.97205894 -0.00000017 9.56146019 2.62101947 -1.45914298 0.30733085 -Li 0.00000000 4.46856629 3.47689443 -0.94380666 -0.38914276 0.45647051 -Li 1.98602944 4.46856620 -0.00000028 1.21819103 -1.70986277 -0.88113304 -Li 0.00000000 4.96507363 7.82301278 -0.91323961 -0.89232714 0.98826276 -Li 1.48952210 3.47555147 5.21534178 0.38300929 -0.34960009 0.42667750 -4 -Lattice="3.50213452 0.29475034 -0.03710094 0.0 4.39253571 -0.35741389 0.0 0.0 6.08894304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.06508361 stress="-0.18923757602243002 -0.02099228872357791 0.014862354562451498 -0.02099228872357791 -0.01597766536327179 0.03800998613972535 0.014862354562451498 0.03800998613972535 -0.1062503162447844" free_energy=-19.06555449 pbc="T T T" -Sc 1.29603156 2.97439605 4.24605714 0.84764352 2.87881210 -1.71770434 -S 1.40085381 3.63192870 2.13480573 0.16260323 0.82001949 -1.77602961 -S 3.15192107 2.46154316 5.26795094 -0.91159725 -3.36975433 3.69769846 -Na 3.25869092 1.64979013 1.82668293 -0.09864950 -0.32907725 -0.20396450 -4 -Lattice="3.50213452 0.29475034 -0.03710094 0.0 4.39253571 -0.35741389 0.0 0.0 6.08894304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.82022126 stress="-0.08070979186766074 -0.002486261981535463 0.020485754781274613 -0.002486261981535463 0.02977727258070848 0.004731932023957793 0.020485754781274613 0.004731932023957793 -0.0606081867625265" free_energy=-19.82206131 pbc="T T T" -Sc 1.63405713 2.76081387 4.13431877 0.00127163 -0.00156422 0.00096552 -S 1.22566198 4.29477742 2.40841550 -0.00041823 -0.00453464 -0.00235224 -S 3.50484584 2.00030150 5.35169015 0.00198540 -0.00191667 -0.00089509 -Na 2.74293241 1.66176521 1.58107226 -0.00283880 0.00801553 0.00228181 -4 -Lattice="3.98370621 -0.20204345 -0.25424505 -0.31261169 3.78176572 -0.28804438 -0.34254753 0.48853137 6.93079015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.58077663 stress="4.719454710445367e-06 7.73897199536517e-07 5.492740242087548e-06 7.73897199536517e-07 -4.1176671250550805e-06 -8.817130281770244e-06 5.492740242087548e-06 -8.817130281770244e-06 3.000349610394215e-06" free_energy=-21.5807769 pbc="T T T" -Sc 1.31287623 2.00477787 4.65361342 0.00003575 -0.00092765 -0.00006585 -S 0.99653887 3.76338672 2.91836897 -0.00001655 0.00035173 0.00005460 -S 3.39448762 1.90987017 5.88009462 0.00042865 0.00003147 0.00004274 -Na 3.13866236 1.51788353 1.60426695 -0.00044785 0.00054445 -0.00003149 -4 -Lattice="2.92412859 -1.3e-07 -1.3e-07 0.0 4.28240013 -1.9e-07 0.0 0.0 4.0300849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.64803634 stress="-1.0359627644368135 0.3270118641965894 0.021451070708321248 0.3270118641965894 -1.289615454248925 -0.028035679304552242 0.021451070708321248 -0.028035679304552242 -0.25385001989788114" free_energy=-4.66906371 pbc="T T T" -Li 1.18152281 1.23423040 3.45527116 -0.44791983 0.75421942 2.41333437 -S 2.12016131 2.47661172 2.04927903 -5.47213910 15.55429406 3.59850834 -S 1.05400338 4.04503589 2.03061439 5.72939195 -14.24069935 6.73212569 -Sc 2.63171573 0.85648012 1.61203413 0.19066699 -2.06781413 -12.74396840 -4 -Lattice="3.96111714 -1.8e-07 -0.20958148 0.0 2.94274843 -1.3e-07 0.0 0.0 4.49417656" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.1681534 stress="-1.8878658576229301 -0.05139588247697891 0.042409544683077685 -0.05139588247697891 -1.8852162482384913 0.1749219864100017 0.042409544683077685 0.1749219864100017 -0.06684257940084405" free_energy=13.14996671 pbc="T T T" -Li 3.86500242 0.57991663 2.03300156 -3.68928422 0.54031316 -5.63836788 -S 1.74392207 2.90773989 2.52413078 5.29274174 47.96425329 -10.71059828 -S 2.47518446 1.66254978 2.70070118 17.97917089 -30.85039888 9.25357658 -Sc 0.39611171 2.05992391 2.71746416 -19.58262841 -17.65416757 7.09538957 -4 -Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.27446113 stress="-0.13012433696972842 0.1265771913016296 0.029794131421144253 0.1265771913016296 -0.5475245925770533 -0.03307502268603819 0.029794131421144253 -0.03307502268603819 -0.18784778503366364" free_energy=-16.30637934 pbc="T T T" -Li 0.61734197 2.56095903 0.12538676 -0.28851800 -0.61203343 -2.47755004 -S 3.30708108 -0.60739153 2.36706541 -2.95615401 7.43594009 3.12864009 -S 0.29676398 2.89544456 2.01422258 0.96742659 -5.74214539 -0.14547421 -Sc 1.43782654 0.91651812 1.70224407 2.27724542 -1.08176126 -0.50561583 -4 -Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.44768536 stress="-0.3133666088444773 0.16105126089104896 0.03156083719705717 0.16105126089104896 -0.44006504755259007 0.0484770990674039 0.03156083719705717 0.0484770990674039 -0.159944904727198" free_energy=-16.50411949 pbc="T T T" -Li 0.73638861 2.44155129 0.14266388 0.00315341 0.00015400 -0.00066196 -S 3.08931442 -0.55182757 1.91026780 -0.00130753 -0.00122946 -0.00008499 -S 0.21043274 2.81130915 2.17599388 0.00007006 0.00087342 0.00742191 -Sc 1.62287776 1.06449737 1.97999324 -0.00191594 0.00020204 -0.00667496 -4 -Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.44768536 stress="-0.3133666088444773 0.16105126089104896 0.03156083719705717 0.16105126089104896 -0.44006504755259007 0.0484770990674039 0.03156083719705717 0.0484770990674039 -0.159944904727198" free_energy=-16.50411949 pbc="T T T" -Li 0.73638861 2.44155129 0.14266388 0.00315341 0.00015400 -0.00066196 -S 3.08931442 -0.55182757 1.91026780 -0.00130753 -0.00122946 -0.00008499 -S 0.21043274 2.81130915 2.17599388 0.00007006 0.00087342 0.00742191 -Sc 1.62287776 1.06449737 1.97999324 -0.00191594 0.00020204 -0.00667496 -4 -Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.16761145 stress="-0.6644203931077609 0.09663283305974953 0.10916125784101817 0.09663283305974953 -1.0832448630310212 0.08406337839504194 0.10916125784101817 0.08406337839504194 -0.2607439065434652" free_energy=-10.18800642 pbc="T T T" -Li 2.54481489 2.48772787 2.80098683 -0.79385732 0.66072816 2.37962032 -S 1.70124350 0.92150744 1.76049962 9.97328831 -6.24982587 -0.98796965 -S 3.89258982 0.72516707 2.28510243 -9.75049228 -4.62361000 12.77596983 -Sc 0.39886854 2.38673743 1.49820056 0.57106129 10.21270771 -14.16762050 -4 -Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.18366445 stress="-0.22241642874058848 2.866475481153145e-06 2.0025482573812378e-05 2.866475481153145e-06 -0.035717630052188566 -3.827792716721685e-07 2.0025482573812378e-05 -3.827792716721685e-07 -0.2191288172553017" free_energy=-21.21343763 pbc="T T T" -Li 2.15964728 2.48217398 3.02196729 -0.00514593 0.00057780 0.00324815 -S 2.12397898 0.77797252 1.15063720 0.00446954 -0.00155643 -0.00297062 -S 4.07277051 0.77811403 3.02258431 0.00514677 0.00089036 0.00093248 -Sc 0.18112002 2.48287928 1.14960064 -0.00447037 0.00008827 -0.00121001 -4 -Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.18366445 stress="-0.22241642874058848 2.866475481153145e-06 2.0025482573812378e-05 2.866475481153145e-06 -0.035717630052188566 -3.827792716721685e-07 2.0025482573812378e-05 -3.827792716721685e-07 -0.2191288172553017" free_energy=-21.21343763 pbc="T T T" -Li 2.15964728 2.48217398 3.02196729 -0.00514593 0.00057780 0.00324815 -S 2.12397898 0.77797252 1.15063720 0.00446954 -0.00155643 -0.00297062 -S 4.07277051 0.77811403 3.02258431 0.00514677 0.00089036 0.00093248 -Sc 0.18112002 2.48287928 1.14960064 -0.00447037 0.00008827 -0.00121001 -4 -Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80558195 stress="-0.18603331673331583 -0.007219318850267922 0.031011269210251605 -0.007219318850267922 -0.026665478322026457 0.023410839861881978 0.031011269210251605 0.023410839861881978 -0.00805790451089823" free_energy=-18.81980917 pbc="T T T" -Sc 2.52319617 3.33356904 3.45200469 -1.18993943 -2.63573818 0.66785542 -Li 0.45864004 3.70598645 1.57835818 0.59917243 -0.68697029 -1.10263059 -S 3.50954092 0.97016592 2.49934143 -1.45991527 1.96913497 1.55180919 -S 1.24438975 1.65918640 1.65918645 2.05068227 1.35357350 -1.11703402 -4 -Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.81539008 stress="-0.035503659560078386 6.403519978263811e-06 -0.0008756554313590444 6.403519978263811e-06 0.17592395390794108 3.0353582350812944e-06 -0.0008756554313590444 3.0353582350812944e-06 -0.033376125588013575" free_energy=-20.85875156 pbc="T T T" -Sc 2.00182656 3.45377873 3.36560834 -0.00757385 -0.00182817 -0.00321379 -Li -0.08093212 3.45426447 1.28758212 -0.00720114 -0.00007489 -0.00345284 -S 3.95088577 1.38043693 3.30177709 0.00521623 0.00094721 0.00528811 -S 1.86398667 1.38042764 1.23392321 0.00955875 0.00095585 0.00137852 -4 -Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.81539008 stress="-0.035503659560078386 6.403519978263811e-06 -0.0008756554313590444 6.403519978263811e-06 0.17592395390794108 3.0353582350812944e-06 -0.0008756554313590444 3.0353582350812944e-06 -0.033376125588013575" free_energy=-20.85875156 pbc="T T T" -Sc 2.00182656 3.45377873 3.36560834 -0.00757385 -0.00182817 -0.00321379 -Li -0.08093212 3.45426447 1.28758212 -0.00720114 -0.00007489 -0.00345284 -S 3.95088577 1.38043693 3.30177709 0.00521623 0.00094721 0.00528811 -S 1.86398667 1.38042764 1.23392321 0.00955875 0.00095585 0.00137852 -4 -Lattice="2.82161989 -3.98580213 -2.45664475 0.0 4.88345753 -2.45664475 0.0 0.0 5.46655841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.0903092 stress="-0.017861756387201926 -0.04211289568456547 -0.009299082533460472 -0.04211289568456547 0.09928239072080211 0.03685839163007714 -0.009299082533460472 0.03685839163007714 -0.0803302382578369" free_energy=-18.12102385 pbc="T T T" -Sc 2.05958636 -0.77806860 -2.53213437 0.55529281 0.58190336 -2.43780776 -Li 0.35887297 3.22455898 2.06347822 -0.27057786 0.25921583 2.16579955 -S 0.62474395 1.30499962 3.15757285 -0.22022231 -0.40622025 -0.63504931 -S 1.41080995 1.01620958 0.18372449 -0.06449264 -0.43489894 0.90705753 -4 -Lattice="2.82161989 -3.98580213 -2.45664475 0.0 4.88345753 -2.45664475 0.0 0.0 5.46655841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30898135 stress="0.004091931778861219 -0.04430540393515148 0.010786904050172994 -0.04430540393515148 0.1317763858422668 0.0015848172898267274 0.010786904050172994 0.0015848172898267274 -0.06183398251719141" free_energy=-19.40019382 pbc="T T T" -Sc 2.05392283 -0.87308449 -3.31495102 0.00094716 0.00627228 -0.00011894 -Li 0.79932141 3.46269384 2.24643099 0.00140219 -0.00459524 -0.00429211 -S 0.48136511 1.04693794 3.32615096 -0.00716193 -0.00651508 -0.00109647 -S 1.11940391 1.13115219 0.61501039 0.00481258 0.00483804 0.00550751 -4 -Lattice="2.67315462 -2.60337766 -3.11825671 0.92923006 3.6699236 -2.84756148 -0.24935184 0.16515818 6.51080543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.63071641 stress="-8.269774897466785e-06 2.3103776150170622e-05 7.2722506674589975e-06 2.3103776150170622e-05 -7.944067985241694e-07 -9.268391391571604e-07 7.2722506674589975e-06 -9.268391391571604e-07 -1.1067294185797172e-05" free_energy=-23.63123321 pbc="T T T" -Sc 1.86463057 -0.56430483 2.53344454 -0.00012041 -0.00017362 0.00002118 -Li 1.38644913 2.88703848 2.59371489 0.00026982 0.00057471 0.00055291 -S 0.82127733 1.11943028 4.01053127 0.00011876 0.00015240 -0.00029492 -S 1.44065296 1.29667832 0.66836418 -0.00026816 -0.00055350 -0.00027917 -4 -Lattice="4.19549342 -1.8e-07 -1.8e-07 0.0 4.19549342 -1.8e-07 0.0 0.0 4.19549342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69602679 stress="-0.004039415820940183 -0.013932565798428609 0.027576961295277442 -0.013932565798428609 -0.17099931782377437 -0.025262699408127576 0.027576961295277442 -0.025262699408127576 -0.06881705784406363" free_energy=-18.71870755 pbc="T T T" -Sc 1.10243995 1.45284101 0.75034455 1.62806070 -1.27253081 -2.78619316 -Li 1.13945955 3.37616830 2.60562174 1.93551391 2.68187219 0.56544905 -S 4.09071508 1.88087036 2.50689252 -1.70848803 -2.46112926 4.61027988 -S 3.35639474 3.77594423 1.67819769 -1.85508658 1.05178789 -2.38953577 -4 -Lattice="4.19549342 -1.8e-07 -1.8e-07 0.0 4.19549342 -1.8e-07 0.0 0.0 4.19549342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.55950551 stress="0.06336806259805836 -0.00039526630945581207 0.0013447522464309824 -0.00039526630945581207 -0.12951158098686444 -0.007797422804585717 0.0013447522464309824 -0.007797422804585717 0.015055765005455758" free_energy=-19.62354706 pbc="T T T" -Sc 1.35902672 1.18530327 0.79560087 0.00395066 0.00209645 0.00040356 -Li 1.39210550 3.26803318 2.75927383 -0.00312223 -0.00180651 0.00156308 -S 3.48374495 1.92033513 2.44537126 -0.00593792 -0.00488861 -0.00151245 -S 3.45413220 4.11215231 1.54081053 0.00510950 0.00459866 -0.00045419 -4 -Lattice="3.32100464 0.0003434 -0.00442287 0.00178051 5.72399346 0.03671041 0.00481975 -0.02375145 3.69412689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.91331788 stress="-3.789981030286171e-05 -3.701460827108332e-05 -3.4117961334815657e-06 -3.701460827108332e-05 1.1521388940741683e-06 -6.776912020210651e-06 -3.4117961334815657e-06 -6.776912020210651e-06 3.1430554750484105e-06" free_energy=-23.91449783 pbc="T T T" -Sc 1.08786816 1.61219866 0.74535608 0.00055083 -0.00008202 -0.00000100 -Li 1.09402981 4.59430665 2.61164462 -0.00094183 0.00000404 -0.00003262 -S 2.75017829 2.54805359 2.59628391 -0.00045375 -0.00000928 0.00006661 -S 2.75051502 5.50955743 0.76814375 0.00084475 0.00008726 -0.00003300 -4 -Lattice="3.79828402 1.20195295 1.9085869 0.0 3.98392425 1.9085869 0.0 0.0 4.41750567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.97932082 stress="-0.19340446256498017 0.12010774938403097 -0.09840115823889573 0.12010774938403097 -0.3068193939470572 -0.08129399366404737 -0.09840115823889573 -0.08129399366404737 -0.24136003712681314" free_energy=-16.98932993 pbc="T T T" -Sc 3.19371928 2.03779913 2.62924951 -5.67955549 -3.96453918 -8.20036255 -Li 0.10036806 2.46497200 2.16204441 -1.10224425 4.56889621 0.98177410 -S 0.74310772 0.78267612 2.16941329 5.66345500 -2.49041308 10.05868762 -S 1.89914201 3.78811587 2.48116297 1.11834473 1.88605605 -2.84009917 -4 -Lattice="3.79828402 1.20195295 1.9085869 0.0 3.98392425 1.9085869 0.0 0.0 4.41750567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.60397523 stress="-0.08001512839201705 0.05363041462126421 0.0025747061943396945 0.05363041462126421 -0.13574418927134554 0.0019021964560175912 0.0025747061943396945 0.0019021964560175912 0.01428945909756718" free_energy=-21.60400573 pbc="T T T" -Sc 2.84097249 1.76921713 2.32166734 -0.00217265 -0.00169404 0.00236441 -Li 0.30406688 2.67078938 2.30123505 -0.00074993 0.00031870 -0.00012973 -S 0.50701451 0.63427668 2.55373585 0.00131194 0.00125727 -0.00335885 -S 2.28428319 3.99927993 2.26523197 0.00161064 0.00011808 0.00112416 -4 -Lattice="4.34228417 0.86590575 1.46390256 -0.54427445 4.39868105 1.45193801 -0.06992344 -0.08449712 3.59583851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.80928629 stress="4.0887502132748637e-07 3.2571377788513043e-06 4.538201285429717e-07 3.2571377788513043e-06 -5.23816156786102e-06 6.896168535078902e-06 4.538201285429717e-07 6.896168535078902e-06 -1.1264238764755293e-05" free_energy=-23.80978947 pbc="T T T" -Sc 2.82533839 1.30855168 1.84373059 -0.00032481 -0.00079979 0.00003094 -Li 0.19086566 3.21135247 1.83750352 0.00084455 0.00041262 0.00019500 -S 0.30813089 0.89144999 2.10589946 -0.00047643 0.00053982 0.00011709 -S 2.36165191 3.74394830 5.17062302 -0.00004331 -0.00015264 -0.00034303 -4 -Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.1462851 stress="-0.31870398488590906 0.03674343500319288 0.024157474255662288 0.03674343500319288 -0.5077721090723334 -0.02182209940907908 0.024157474255662288 -0.02182209940907908 -0.24260243606345852" free_energy=-16.16771492 pbc="T T T" -Li 3.36716666 -0.61533996 2.67432072 -0.37228565 -1.80700766 0.80789988 -S 1.78410884 2.39256834 1.23879788 1.40398014 1.42240195 -1.07643336 -S 1.80072525 0.46822819 1.10841968 -1.58557667 -3.23260153 -1.38396082 -Sc 0.00000000 3.50270304 1.76707291 0.55388218 3.61720724 1.65249429 -4 -Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.34257574 stress="-0.4296021815661736 8.800378071276374e-06 -7.38812428438102e-06 8.800378071276374e-06 -0.46543784942239996 7.557843400532038e-08 -7.38812428438102e-06 7.557843400532038e-08 -0.24177944804648094" free_energy=-16.41188067 pbc="T T T" -Li 3.62169515 -0.74975962 2.80059387 0.00401966 -0.00432721 0.00074612 -S 1.74008433 2.52897549 1.33027331 0.00473397 0.00234552 0.00442205 -S 1.74356190 0.34133264 1.32941874 -0.00682683 0.00504421 -0.00110792 -Sc -0.15334059 3.62761108 1.32832527 -0.00192680 -0.00306252 -0.00406026 -4 -Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.34257574 stress="-0.4296021815661736 8.800378071276374e-06 -7.38812428438102e-06 8.800378071276374e-06 -0.46543784942239996 7.557843400532038e-08 -7.38812428438102e-06 7.557843400532038e-08 -0.24177944804648094" free_energy=-16.41188067 pbc="T T T" -Li 3.62169515 -0.74975962 2.80059387 0.00401966 -0.00432721 0.00074612 -S 1.74008433 2.52897549 1.33027331 0.00473397 0.00234552 0.00442205 -S 1.74356190 0.34133264 1.32941874 -0.00682683 0.00504421 -0.00110792 -Sc -0.15334059 3.62761108 1.32832527 -0.00192680 -0.00306252 -0.00406026 -4 -Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.71000405 stress="-0.46942036516202795 0.06834180501605781 1.6981610920283378e-05 0.06834180501605781 -0.4838169235941956 0.043004324944896866 1.6981610920283378e-05 0.043004324944896866 -0.22708656803912838" free_energy=-14.73266373 pbc="T T T" -Li 0.50167112 3.33534095 0.01532899 1.84781195 1.80028552 -0.90512050 -S 3.36131117 3.87583722 1.60965993 1.59992186 -8.91301384 -0.01124926 -S 1.88266672 0.79651506 1.76524880 -1.17758045 2.16592789 2.75779303 -Sc 0.00000000 1.64686234 1.26631246 -2.27015336 4.94680043 -1.84142327 -4 -Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.07463331 stress="-0.5295307225344328 -0.0033082227022844845 3.4033076810703644e-07 -0.0033082227022844845 -0.529314565716574 1.1935144822205611e-05 3.4033076810703644e-07 1.1935144822205611e-05 -0.14073706922362303" free_energy=-17.1084271 pbc="T T T" -Li 1.32275246 3.33067885 -0.02335828 -0.00147080 -0.00273427 0.00086362 -S 3.22614276 3.61299120 1.55964583 0.00024013 0.00166431 -0.00510528 -S 1.60718597 1.11554924 1.56027128 0.00083407 -0.00064188 0.00415967 -Sc -0.41043223 1.59533628 1.55999134 0.00039660 0.00171184 0.00008198 -4 -Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.07463331 stress="-0.5295307225344328 -0.0033082227022844845 3.4033076810703644e-07 -0.0033082227022844845 -0.529314565716574 1.1935144822205611e-05 3.4033076810703644e-07 1.1935144822205611e-05 -0.14073706922362303" free_energy=-17.1084271 pbc="T T T" -Li 1.32275246 3.33067885 -0.02335828 -0.00147080 -0.00273427 0.00086362 -S 3.22614276 3.61299120 1.55964583 0.00024013 0.00166431 -0.00510528 -S 1.60718597 1.11554924 1.56027128 0.00083407 -0.00064188 0.00415967 -Sc -0.41043223 1.59533628 1.55999134 0.00039660 0.00171184 0.00008198 -4 -Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30461092 stress="-0.4710532641296173 0.01817078457022009 -0.030542970290981793 0.01817078457022009 -0.3626126445160022 0.006587666623627217 -0.030542970290981793 0.006587666623627217 -0.3329585522684966" free_energy=-18.30462465 pbc="T T T" -Li 3.15238471 1.84572190 1.69435267 -5.54656680 -1.74721964 -3.37413598 -S 2.14634237 3.78450291 1.59510514 3.75691691 0.54085511 1.32946014 -S 0.59580506 1.42079121 1.21437369 3.54056936 -2.05178234 2.01086898 -Sc 0.00000000 3.44288468 1.85298215 -1.75091947 3.25814687 0.03380686 -4 -Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33244564 stress="-0.329928822576413 1.1119055020978123e-05 0.008866477444232596 1.1119055020978123e-05 -0.4243540627378003 -1.7669025769371657e-06 0.008866477444232596 -1.7669025769371657e-06 -0.3203122875639954" free_energy=-20.34496629 pbc="T T T" -Li 2.87250511 1.54735653 1.56468037 0.00472909 0.00412758 0.00642920 -S 2.35990264 3.69966459 1.57168218 -0.00434666 -0.00421084 -0.00296413 -S 0.60814775 1.54757372 1.60146529 -0.00017567 -0.00074725 -0.00329526 -Sc 0.05397664 3.69930587 1.61898581 -0.00020677 0.00083050 -0.00016981 -4 -Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33244564 stress="-0.329928822576413 1.1119055020978123e-05 0.008866477444232596 1.1119055020978123e-05 -0.4243540627378003 -1.7669025769371657e-06 0.008866477444232596 -1.7669025769371657e-06 -0.3203122875639954" free_energy=-20.34496629 pbc="T T T" -Li 2.87250511 1.54735653 1.56468037 0.00472909 0.00412758 0.00642920 -S 2.35990264 3.69966459 1.57168218 -0.00434666 -0.00421084 -0.00296413 -S 0.60814775 1.54757372 1.60146529 -0.00017567 -0.00074725 -0.00329526 -Sc 0.05397664 3.69930587 1.61898581 -0.00020677 0.00083050 -0.00016981 -4 -Lattice="4.27048203 -2.46556428 -2.2e-07 0.0 4.93112807 -2.2e-07 0.0 0.0 4.50278932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.3579391 stress="-0.06320910011745942 -0.009824754384532335 -0.01881074649869214 -0.009824754384532335 -0.07326181362663409 -0.02807107902220115 -0.01881074649869214 -0.02807107902220115 -0.03498405666537111" free_energy=-16.38158079 pbc="T T T" -Sc 1.02921649 2.17914991 0.44238298 0.70680194 0.74623464 3.49336841 -S 1.70819281 3.45178955 3.15195224 0.85248434 1.32350926 -1.12095419 -S 0.42704820 1.23278199 3.15195244 -1.48324758 -2.38658762 -3.48961401 -Na 3.53081268 1.47933832 1.80111570 -0.07603869 0.31684372 1.11719980 -4 -Lattice="4.27048203 -2.46556428 -2.2e-07 0.0 4.93112807 -2.2e-07 0.0 0.0 4.50278932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96771132 stress="-0.041614316008873324 0.013651456216530508 0.022274525877290847 0.013651456216530508 -0.02592517786163916 0.03861742626671588 0.022274525877290847 0.03861742626671588 0.005835890680598802" free_energy=-18.00515265 pbc="T T T" -Sc 1.15353842 2.38707313 0.44805819 0.00718058 -0.00665842 0.00120400 -S 1.88075881 3.69800969 3.16971594 -0.00317411 0.00180027 0.00161913 -S 0.38290701 1.10132993 2.22991294 -0.00900994 -0.00158280 -0.00135096 -Na 3.27806595 1.15664701 2.69971633 0.00500347 0.00644096 -0.00147217 -4 -Lattice="5.93023472 -3.42557466 0.00088148 -0.95004368 5.20085324 -0.88657701 -0.46089072 -0.79611137 3.59986381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89468136 stress="-1.349851178654772e-07 -5.557939046416524e-07 -8.73156543316351e-06 -5.557939046416524e-07 -2.149117616184354e-05 9.591701564292356e-06 -8.73156543316351e-06 9.591701564292356e-06 7.297828371856867e-06" free_energy=-20.89477508 pbc="T T T" -Sc 0.94928770 2.22534237 -0.19005156 -0.00051099 -0.00020766 -0.00026695 -S 1.52527481 3.22377869 2.02246107 0.00031257 0.00031010 -0.00038082 -S -0.08774215 0.43080936 1.19721050 -0.00009154 -0.00025039 0.00037472 -Na 3.68359377 0.11459804 1.61018755 0.00028996 0.00014794 0.00027304 -4 -Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.62965592 stress="-0.8683840550146668 -0.16075317884828294 0.16794945441510717 -0.16075317884828294 -0.4411422723588903 0.013019029456056336 0.16794945441510717 0.013019029456056336 -0.9539941516540197" free_energy=-8.64957734 pbc="T T T" -Li 0.62614865 1.00489009 0.62021800 5.57643657 6.08536554 -1.47267822 -S 2.88750487 3.88545426 1.49616014 -1.55059754 -1.90176354 -8.81184600 -S 1.56579183 2.91160648 2.11793792 0.13418802 -12.55157672 2.67865477 -Sc 0.00000000 0.36011298 2.23527282 -4.16002705 8.36797472 7.60586945 -4 -Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.03515572 stress="-0.48296156273559326 -0.00714057889216205 0.07763034491658961 -0.00714057889216205 -0.20526301612477008 0.042014579370399464 0.07763034491658961 0.042014579370399464 -0.45662850303900776" free_energy=-19.05242162 pbc="T T T" -Li 1.26089281 1.13951723 0.58541666 0.00450127 -0.00024825 -0.00369088 -S 3.04047039 3.59438450 1.23681322 -0.00390208 -0.00089010 -0.00063070 -S 1.19302020 2.50083050 2.59959135 -0.00236919 0.00086685 0.00563874 -Sc -0.41493805 0.92733158 2.04776764 0.00177000 0.00027149 -0.00131716 -4 -Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.03515572 stress="-0.48296156273559326 -0.00714057889216205 0.07763034491658961 -0.00714057889216205 -0.20526301612477008 0.042014579370399464 0.07763034491658961 0.042014579370399464 -0.45662850303900776" free_energy=-19.05242162 pbc="T T T" -Li 1.26089281 1.13951723 0.58541666 0.00450127 -0.00024825 -0.00369088 -S 3.04047039 3.59438450 1.23681322 -0.00390208 -0.00089010 -0.00063070 -S 1.19302020 2.50083050 2.59959135 -0.00236919 0.00086685 0.00563874 -Sc -0.41493805 0.92733158 2.04776764 0.00177000 0.00027149 -0.00131716 -4 -Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.54545949 stress="-0.5618941553650213 -0.00809843083562239 -0.05335045051232844 -0.00809843083562239 -0.34695542377995486 -0.08645204252252688 -0.05335045051232844 -0.08645204252252688 -0.14277599377637856" free_energy=-14.57440343 pbc="T T T" -Li 1.68255570 0.22136452 1.09266519 0.71645632 -2.08219207 -2.93873157 -S 3.53620759 -0.25528429 1.23690403 -4.86115325 -4.73448664 -4.48816526 -S 1.48959043 1.91261683 1.76407092 4.71357298 4.13280774 4.35335456 -Sc 0.00000000 3.92766396 1.96382969 -0.56887605 2.68387097 3.07354226 -4 -Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.19101368 stress="-0.18079658177471267 -0.014145092036534603 -5.252595681865538e-05 -0.014145092036534603 -0.06859380508568709 2.714296253947685e-05 -5.252595681865538e-05 2.714296253947685e-05 -0.2473116516468395" free_energy=-20.21722979 pbc="T T T" -Li 1.73641180 0.72489405 0.69573286 -0.00086389 -0.00102490 0.00024410 -S 3.18198280 -0.69665392 0.69670396 -0.00043191 -0.00033391 -0.00212671 -S 1.62281377 1.89266176 2.33229347 0.00215285 -0.00012405 0.00216813 -Sc 0.16714535 3.88545917 2.33273954 -0.00085704 0.00148287 -0.00028552 -4 -Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.19101368 stress="-0.18079658177471267 -0.014145092036534603 -5.252595681865538e-05 -0.014145092036534603 -0.06859380508568709 2.714296253947685e-05 -5.252595681865538e-05 2.714296253947685e-05 -0.2473116516468395" free_energy=-20.21722979 pbc="T T T" -Li 1.73641180 0.72489405 0.69573286 -0.00086389 -0.00102490 0.00024410 -S 3.18198280 -0.69665392 0.69670396 -0.00043191 -0.00033391 -0.00212671 -S 1.62281377 1.89266176 2.33229347 0.00215285 -0.00012405 0.00216813 -Sc 0.16714535 3.88545917 2.33273954 -0.00085704 0.00148287 -0.00028552 -4 -Lattice="3.37809059 -1.95034177 -1.7e-07 0.0 3.90068315 -1.7e-07 0.0 0.0 5.0923307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.86231161 stress="-0.879108134967488 0.004801243358649814 0.05808944809313748 0.004801243358649814 -0.6804620709704468 0.2907156003421318 0.05808944809313748 0.2907156003421318 -0.4838859540921845" free_energy=-2.87985199 pbc="T T T" -Sc 0.97474328 2.76307415 2.16664123 20.71473696 10.60748789 -15.95775278 -Li 3.04485499 -1.43439012 3.02867121 1.03335258 -8.12134820 1.43169692 -S 2.03596760 0.83331884 2.01508696 -13.83113768 9.83750134 -18.48592094 -S 3.04028153 0.19503433 3.05539884 -7.91695185 -12.32364104 33.01197679 -16 -Lattice="6.85902054 0.77191642 0.87608598 0.0 6.90231973 0.87608598 0.0 0.0 6.95769677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.14985995 stress="-0.053480198798067494 0.01596257905525418 0.014847003477133748 0.01596257905525418 -0.04291537707975523 0.011308025784918508 0.014847003477133748 0.011308025784918508 -0.04497756119672871" free_energy=-79.24539111 pbc="T T T" -Sc 0.18442116 1.25824715 0.53677610 3.28769680 1.01115546 -0.87943685 -Sc 1.14317011 5.88058582 6.67416660 0.13442271 1.12399900 -1.86467862 -Sc 5.14426541 1.72932396 3.70211916 -1.83277657 -2.02484905 -1.00297000 -Sc 2.85792525 3.77279171 5.44154335 0.83842448 -0.91223971 -0.65106565 -S 2.85792525 0.32163184 0.36503583 -0.66933788 -0.42628095 -0.53734959 -S 4.00109529 4.47663773 3.34133254 -2.11496189 2.90966775 -0.85676565 -S 2.85792525 2.04721178 3.48309767 -2.77336575 -1.10478002 -0.38544627 -S 0.57158502 3.51548623 6.30913077 0.40378109 0.25287963 0.34795789 -S 6.28743552 3.58355663 2.90753884 2.67798860 1.27563897 -2.15332862 -S 6.28743552 7.03471650 5.66481406 2.49954882 -1.67986677 0.81880153 -S 4.00109529 5.62702437 6.96619526 -1.82077225 -0.60499218 0.29952421 -S 5.14426541 3.45490389 5.08075674 1.49542839 1.81591295 5.38405471 -Li 6.28743552 6.45952314 2.69276662 -1.53971716 -1.51054760 0.63207192 -Li 2.28634016 4.28365862 1.38288685 0.55222177 -0.56642396 0.61929023 -Li 1.14317011 4.73019925 3.62911200 -0.57911055 0.12408624 0.14688135 -Li 4.57268038 2.81538417 0.87608598 -0.55947061 0.31664023 0.08245941 -16 -Lattice="6.85902054 0.77191642 0.87608598 0.0 6.90231973 0.87608598 0.0 0.0 6.95769677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.14985995 stress="-0.053480198798067494 0.01596257905525418 0.014847003477133748 0.01596257905525418 -0.04291537707975523 0.011308025784918508 0.014847003477133748 0.011308025784918508 -0.04497756119672871" free_energy=-79.24539111 pbc="T T T" -Sc 0.18442116 1.25824715 0.53677610 3.28769680 1.01115546 -0.87943685 -Sc 1.14317011 5.88058582 6.67416660 0.13442271 1.12399900 -1.86467862 -Sc 5.14426541 1.72932396 3.70211916 -1.83277657 -2.02484905 -1.00297000 -Sc 2.85792525 3.77279171 5.44154335 0.83842448 -0.91223971 -0.65106565 -S 2.85792525 0.32163184 0.36503583 -0.66933788 -0.42628095 -0.53734959 -S 4.00109529 4.47663773 3.34133254 -2.11496189 2.90966775 -0.85676565 -S 2.85792525 2.04721178 3.48309767 -2.77336575 -1.10478002 -0.38544627 -S 0.57158502 3.51548623 6.30913077 0.40378109 0.25287963 0.34795789 -S 6.28743552 3.58355663 2.90753884 2.67798860 1.27563897 -2.15332862 -S 6.28743552 7.03471650 5.66481406 2.49954882 -1.67986677 0.81880153 -S 4.00109529 5.62702437 6.96619526 -1.82077225 -0.60499218 0.29952421 -S 5.14426541 3.45490389 5.08075674 1.49542839 1.81591295 5.38405471 -Li 6.28743552 6.45952314 2.69276662 -1.53971716 -1.51054760 0.63207192 -Li 2.28634016 4.28365862 1.38288685 0.55222177 -0.56642396 0.61929023 -Li 1.14317011 4.73019925 3.62911200 -0.57911055 0.12408624 0.14688135 -Li 4.57268038 2.81538417 0.87608598 -0.55947061 0.31664023 0.08245941 -16 -Lattice="6.97235991 -3e-07 -3e-07 0.0 6.97235991 -3e-07 0.0 0.0 6.97235991" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.4970109 stress="-0.04188640516829592 0.013510550584111982 -0.01169613166658436 0.013510550584111982 -0.04010488870940839 0.040059970509338745 -0.01169613166658436 0.040059970509338745 -0.007143601293024186" free_energy=-78.59383334 pbc="T T T" -Sc 5.29099219 3.24268045 4.42945768 -0.69463850 1.03144667 0.71786106 -Sc 4.06720992 5.81029973 3.48617953 -0.47728191 0.18349467 1.48877066 -Sc 0.00000000 1.74308998 6.39132987 1.55040059 0.46106946 0.75881389 -Sc 1.74308998 6.39132987 1.74308963 -0.51688616 1.49631178 -1.44659885 -S 2.32411995 1.74308988 1.16205983 -0.01982341 -1.55237226 -2.65419855 -S 0.58102997 4.06720990 0.58102977 -0.07585286 -0.69107103 -0.33649252 -S 5.22926993 5.22926971 5.81029945 -2.94416406 -0.70598212 -1.08243994 -S 0.00000000 6.39132994 6.39132967 1.64580421 2.16656393 1.16178662 -S 5.81029990 1.16205976 4.06720962 1.64008200 -3.58836352 0.16708854 -S 4.64823996 3.48617975 2.32411960 0.26551430 2.50818968 -1.75577345 -S 1.74308998 4.06720985 2.32411970 -0.09955276 0.25588140 2.21572450 -S 2.90514999 1.16205988 3.48617978 -0.45146843 -1.87140484 1.36259831 -Li 2.90514999 2.90514986 5.81029965 -0.68276999 0.25809341 0.49265669 -Li 5.81029990 6.39132969 1.74308945 0.40762107 -0.16323895 -0.97166589 -Li 4.06720992 0.58102979 6.39132974 -0.19507997 -0.42364315 -0.18799285 -Li 0.58102997 4.64823994 4.64823974 0.64809589 0.63502487 0.06986179 -16 -Lattice="8.78520803 -0.66661855 -0.79128117 -0.53963269 6.55606153 -1.17294261 -0.5981827 -1.11504829 6.53139007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.23965542 stress="-6.769228722476688e-07 -5.06411084437664e-07 4.198669430490794e-06 -5.06411084437664e-07 8.42650543312684e-06 -8.488211488948972e-05 4.198669430490794e-06 -8.488211488948972e-05 -8.054976481654076e-05" free_energy=-93.23967538 pbc="T T T" -Sc 5.93408984 1.83216590 3.31285936 0.00404155 0.00236003 0.01060846 -Sc 4.11799934 4.34285254 2.02747384 -0.00268025 -0.00197009 0.00628689 -Sc 0.05804193 0.28345426 5.59526016 0.00057643 0.00304210 -0.00077116 -Sc 1.29695864 5.50341319 0.03552558 -0.00211313 -0.00212894 -0.00438809 -S 2.69746756 1.02685916 0.31774702 0.00488397 0.00036046 -0.00339619 -S 1.47560361 3.62746991 -1.46064205 -0.00524212 0.00546038 -0.00468907 -S 4.30703911 3.60816657 4.33368723 -0.00256939 -0.00501291 0.00210438 -S -1.40274764 4.70013644 5.30987235 -0.00551578 0.00782695 0.00790583 -S 7.38157416 -0.16294361 2.82562544 0.00881895 0.01079022 -0.00453734 -S 5.96717768 2.87165138 1.13619878 0.00390340 0.00637897 0.01047045 -S 1.65816122 4.09704902 2.01140221 0.00012874 -0.00645991 -0.00456913 -S 4.09191828 0.18384772 3.35329026 0.00573609 0.00035921 0.00577143 -Li 2.87032537 1.81620989 4.36175199 -0.00458784 -0.00260459 -0.00529396 -Li 6.45287888 4.93612471 -0.21796762 -0.00173193 0.00754224 0.00561476 -Li 3.64043856 -0.90994961 5.46878689 -0.00006704 -0.00424241 -0.00054192 -Li -0.22026188 3.45824305 3.19070509 -0.00358164 -0.02170170 -0.02057534 -16 -Lattice="8.78520803 -0.66661855 -0.79128117 -0.53963269 6.55606153 -1.17294261 -0.5981827 -1.11504829 6.53139007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.23965542 stress="-6.769228722476688e-07 -5.06411084437664e-07 4.198669430490794e-06 -5.06411084437664e-07 8.42650543312684e-06 -8.488211488948972e-05 4.198669430490794e-06 -8.488211488948972e-05 -8.054976481654076e-05" free_energy=-93.23967538 pbc="T T T" -Sc 5.93408984 1.83216590 3.31285936 0.00404155 0.00236003 0.01060846 -Sc 4.11799934 4.34285254 2.02747384 -0.00268025 -0.00197009 0.00628689 -Sc 0.05804193 0.28345426 5.59526016 0.00057643 0.00304210 -0.00077116 -Sc 1.29695864 5.50341319 0.03552558 -0.00211313 -0.00212894 -0.00438809 -S 2.69746756 1.02685916 0.31774702 0.00488397 0.00036046 -0.00339619 -S 1.47560361 3.62746991 -1.46064205 -0.00524212 0.00546038 -0.00468907 -S 4.30703911 3.60816657 4.33368723 -0.00256939 -0.00501291 0.00210438 -S -1.40274764 4.70013644 5.30987235 -0.00551578 0.00782695 0.00790583 -S 7.38157416 -0.16294361 2.82562544 0.00881895 0.01079022 -0.00453734 -S 5.96717768 2.87165138 1.13619878 0.00390340 0.00637897 0.01047045 -S 1.65816122 4.09704902 2.01140221 0.00012874 -0.00645991 -0.00456913 -S 4.09191828 0.18384772 3.35329026 0.00573609 0.00035921 0.00577143 -Li 2.87032537 1.81620989 4.36175199 -0.00458784 -0.00260459 -0.00529396 -Li 6.45287888 4.93612471 -0.21796762 -0.00173193 0.00754224 0.00561476 -Li 3.64043856 -0.90994961 5.46878689 -0.00006704 -0.00424241 -0.00054192 -Li -0.22026188 3.45824305 3.19070509 -0.00358164 -0.02170170 -0.02057534 -16 -Lattice="5.29538394 0.84778002 -2.20639202 0.0 9.91767825 -3.717164 0.0 0.0 6.53347166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.19394675 stress="-0.025574718260175478 -0.023976370558209063 0.00967403726204716 -0.023976370558209063 -0.031249553682165428 -0.010377920925907447 0.00967403726204716 -0.010377920925907447 -0.05954409970878537" free_energy=-74.30668373 pbc="T T T" -Sc 2.57385118 10.21334708 -1.20055515 0.62276690 0.93170741 0.06722133 -Sc 1.32384598 1.03841816 5.12765405 -1.09164179 3.01291194 -5.23466147 -Sc 3.08897395 7.93279703 -2.98602304 -0.55998053 1.36550355 0.99381113 -Sc 2.20640999 5.31208080 2.66664768 -2.65769585 -6.44915476 1.70363725 -S 3.97153795 5.59467414 -1.88000810 -0.11073048 0.89694372 0.39376192 -S 0.88256401 4.27366264 0.80572952 -0.34510516 -0.97693396 -0.38529748 -S 1.76512796 6.89437887 1.14207445 -1.07762788 3.50202861 -1.39864393 -S 1.32384598 0.21194500 0.53731396 -0.31530203 -2.85977618 3.57684531 -S 0.00000000 1.65294641 2.64720848 -0.14494646 -1.14706143 0.77363424 -S 3.53025598 3.87107940 1.10120910 -0.73263064 -1.46026242 -0.29678098 -S 3.97153795 6.42114729 2.16587604 5.72678004 2.46876165 -2.36825190 -S 1.32384598 3.51783772 -1.79065266 0.60748621 -0.46606940 -0.36170588 -Li 3.97153795 1.46230817 -1.96455767 0.93386605 1.00963882 0.93992269 -Li 1.32384598 5.99725728 -1.63103169 -0.32073718 -0.42059520 2.15498795 -Li 0.00000000 9.09120510 -1.22957648 -0.22815284 0.46065421 0.27263604 -Li 0.00000000 7.43825869 3.20114271 -0.30634837 0.13170345 -0.83111623 -16 -Lattice="5.44600704 0.62208285 -2.48049789 0.45482407 9.810693 -2.49188248 -0.46792538 1.00893384 6.79663661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.12086259 stress="0.00030141522709204675 0.00012670191124037155 -2.657500393354885e-05 0.00012670191124037155 0.00018752015607991076 -0.00010378982431847504 -2.657500393354885e-05 -0.00010378982431847504 -9.94315782241628e-05" free_energy=-91.15953783 pbc="T T T" -Sc 2.50885814 11.95704504 -0.76148124 -0.00995215 -0.01382491 -0.01883381 -Sc 0.76546451 1.77317679 4.99776122 -0.04865355 -0.05413776 -0.01758266 -Sc 3.37359631 7.85287551 -2.88927820 0.04617423 0.05865637 0.02499615 -Sc 2.32496814 5.96172028 3.57430342 -0.01765459 0.01618853 0.03462711 -S 3.06388087 6.31754328 -1.11967635 0.01639249 0.03287435 0.01741918 -S 1.19153164 4.49841736 1.81343013 0.02134181 0.02294310 0.01263544 -S 1.09803191 8.05276236 2.44888138 0.03946309 0.04909653 0.00915427 -S 1.68805495 0.00663622 0.49842990 -0.00933509 -0.02822688 -0.01848651 -S -0.06464861 1.26327108 2.81674166 -0.02684381 -0.04873177 -0.03524410 -S 3.33780120 4.22731468 1.94355022 0.00715339 0.01042009 0.07007427 -S 4.35262016 7.33550960 2.70062457 0.02363442 0.01623704 0.02547684 -S 2.19891350 2.92842121 -1.45431536 -0.05354003 -0.01338138 0.01388766 -Li 4.23319137 1.64923908 -1.71369795 -0.03740790 0.03490999 -0.03457102 -Li 1.24956014 5.00635775 -0.46826645 0.02007386 -0.00931556 0.01682790 -Li 1.58921994 8.89538349 0.29725723 0.02628678 -0.07407982 -0.06638518 -Li -0.73454195 8.48836067 3.73076169 0.00286705 0.00037207 -0.03399555 -16 -Lattice="5.44600704 0.62208285 -2.48049789 0.45482407 9.810693 -2.49188248 -0.46792538 1.00893384 6.79663661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.12086259 stress="0.00030141522709204675 0.00012670191124037155 -2.657500393354885e-05 0.00012670191124037155 0.00018752015607991076 -0.00010378982431847504 -2.657500393354885e-05 -0.00010378982431847504 -9.94315782241628e-05" free_energy=-91.15953783 pbc="T T T" -Sc 2.50885814 11.95704504 -0.76148124 -0.00995215 -0.01382491 -0.01883381 -Sc 0.76546451 1.77317679 4.99776122 -0.04865355 -0.05413776 -0.01758266 -Sc 3.37359631 7.85287551 -2.88927820 0.04617423 0.05865637 0.02499615 -Sc 2.32496814 5.96172028 3.57430342 -0.01765459 0.01618853 0.03462711 -S 3.06388087 6.31754328 -1.11967635 0.01639249 0.03287435 0.01741918 -S 1.19153164 4.49841736 1.81343013 0.02134181 0.02294310 0.01263544 -S 1.09803191 8.05276236 2.44888138 0.03946309 0.04909653 0.00915427 -S 1.68805495 0.00663622 0.49842990 -0.00933509 -0.02822688 -0.01848651 -S -0.06464861 1.26327108 2.81674166 -0.02684381 -0.04873177 -0.03524410 -S 3.33780120 4.22731468 1.94355022 0.00715339 0.01042009 0.07007427 -S 4.35262016 7.33550960 2.70062457 0.02363442 0.01623704 0.02547684 -S 2.19891350 2.92842121 -1.45431536 -0.05354003 -0.01338138 0.01388766 -Li 4.23319137 1.64923908 -1.71369795 -0.03740790 0.03490999 -0.03457102 -Li 1.24956014 5.00635775 -0.46826645 0.02007386 -0.00931556 0.01682790 -Li 1.58921994 8.89538349 0.29725723 0.02628678 -0.07407982 -0.06638518 -Li -0.73454195 8.48836067 3.73076169 0.00286705 0.00037207 -0.03399555 +Lattice="4.75423537 0.88033522 -0.78581362 0.90838996 7.00861502 -0.45858551 -0.74559878 -0.36775701 7.5248716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.25630569458008 pbc="T T T" +Li 2.31118835 6.89258136 3.18426957 -0.00519240 -0.00696846 -0.03647275 +Li 1.28745745 4.45528232 4.05245869 -0.00695968 -0.00456463 -0.11959959 +Li 3.01643012 2.41789645 2.28000639 -0.05481598 -0.01178971 0.12325159 +S 4.63509773 7.24576644 2.70456238 0.05090087 0.00465832 0.09177807 +S 1.48753357 2.12181726 4.71986342 -0.11786117 -0.09095094 -0.15634334 +S 3.92818156 1.61713991 0.14531989 -0.07526936 0.00307161 -0.06472177 +S 1.91667718 5.80391912 6.03687085 -0.04669641 0.04086119 0.05814499 +S 2.45465365 4.79067293 1.70443404 0.09461634 0.11431229 0.10151115 +S 4.24720502 3.86546736 6.37960851 0.05206341 0.09935039 0.00897321 +Sc 4.54081574 6.27674045 0.36296533 -0.08183714 -0.23898682 0.10934387 +Sc 1.86423434 3.36579408 6.91986030 0.09678441 -0.06768328 0.01911809 +Sc 4.15263888 1.53817113 5.31722593 0.09426694 0.15869018 -0.13498342 +16 +Lattice="11.61464266 -5.1e-07 -5.1e-07 0.0 5.596748 -2.4e-07 0.0 0.0 5.89314951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.85820770263672 pbc="T T T" +Sc 1.13698826 3.87253876 2.43233165 -2.43864751 2.73263192 1.85362554 +Sc 10.64675581 2.33197788 0.98219104 0.28101069 -0.33763438 0.00594771 +Sc 3.87154751 2.79837383 2.94657447 3.43625641 -0.69439197 2.47151637 +Sc 7.74309515 2.79837366 0.49109531 -2.97938204 1.29360545 -1.85341406 +S 5.80732133 1.86558239 4.91095757 -1.55760014 -1.02273023 0.79198575 +S 6.77520818 3.26476935 2.45547854 -1.55362713 0.60566479 1.00610256 +S 8.71098199 1.39918662 4.91095746 1.21326756 -0.74274427 0.15338686 +S 10.64675581 5.13035188 3.92876567 1.36119962 -0.32992011 -0.31404394 +S 0.00000000 0.93279135 5.40205370 0.83379310 -2.09813619 -1.44717467 +S 2.90366066 0.93279122 4.91095774 1.71528506 -0.13561678 -0.99166256 +S 4.83943448 -0.00000021 -0.00000021 -0.35924754 2.59801483 -1.57881057 +S 2.90366066 3.73116522 0.98219132 0.09749497 -0.56415951 -0.22386530 +Li 8.71098199 0.93279097 1.96438273 -0.79918444 -1.36555016 2.11780500 +Li 1.93577382 1.39918691 1.96438301 -0.33723155 -1.97095501 -1.14753711 +Li 4.83943448 -0.00000021 2.94657454 0.44691679 -0.08975768 0.08418290 +Li 9.67886884 4.66395622 0.49109515 0.63969582 2.12167978 -0.92804438 +16 +Lattice="12.43167184 1.18075757 -0.33999978 0.53583629 5.94536833 -0.24588297 -0.19063161 -0.14046278 4.55928667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.39443969726562 pbc="T T T" +Sc 1.77118108 4.87009049 2.41206564 -0.35398173 0.25216264 0.32501420 +Sc 11.52336782 3.52854224 0.36954131 0.01997654 0.32034472 -0.14961156 +Sc 4.49240189 3.53588402 2.76599430 0.64417076 0.00050509 -0.04915692 +Sc 7.70297771 3.99583587 -0.36577162 -0.00745082 0.13768286 -0.00181058 +S 6.23983673 1.76699120 3.33094763 0.01313427 0.17218080 0.47203869 +S 6.83106093 4.13932767 1.85930553 -0.05697927 -0.28343910 0.03657740 +S 9.28487492 2.11722980 4.69508281 -0.10261402 0.00383373 0.07804138 +S 11.69230334 5.38731651 1.93656432 0.07605299 -0.07105344 0.08633530 +S 0.34145555 0.66931548 4.24230473 0.21810532 -0.28344291 -0.15373231 +S 2.75704911 1.85566679 2.39307950 -0.23141879 0.03342050 -0.14638630 +S 5.67073352 0.25867758 -0.06929602 0.05897601 0.25310642 -0.64873600 +S 3.34833555 4.45051203 0.32941339 -0.16235088 -0.11638423 -0.04431641 +Li 8.84799135 1.28981985 2.33892947 0.00852111 0.01921035 0.01457810 +Li 2.76659198 1.70783897 0.10942115 0.00132345 0.01189352 0.04173868 +Li 4.71217571 0.46335535 2.07984171 -0.09530032 -0.22809830 0.03172107 +Li 11.68234869 6.53528822 -0.40262635 -0.03016433 -0.22192244 0.10770521 +16 +Lattice="12.43167184 1.18075757 -0.33999978 0.53583629 5.94536833 -0.24588297 -0.19063161 -0.14046278 4.55928667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.39443969726562 pbc="T T T" +Sc 1.77118108 4.87009049 2.41206564 -0.35398173 0.25216264 0.32501420 +Sc 11.52336782 3.52854224 0.36954131 0.01997654 0.32034472 -0.14961156 +Sc 4.49240189 3.53588402 2.76599430 0.64417076 0.00050509 -0.04915692 +Sc 7.70297771 3.99583587 -0.36577162 -0.00745082 0.13768286 -0.00181058 +S 6.23983673 1.76699120 3.33094763 0.01313427 0.17218080 0.47203869 +S 6.83106093 4.13932767 1.85930553 -0.05697927 -0.28343910 0.03657740 +S 9.28487492 2.11722980 4.69508281 -0.10261402 0.00383373 0.07804138 +S 11.69230334 5.38731651 1.93656432 0.07605299 -0.07105344 0.08633530 +S 0.34145555 0.66931548 4.24230473 0.21810532 -0.28344291 -0.15373231 +S 2.75704911 1.85566679 2.39307950 -0.23141879 0.03342050 -0.14638630 +S 5.67073352 0.25867758 -0.06929602 0.05897601 0.25310642 -0.64873600 +S 3.34833555 4.45051203 0.32941339 -0.16235088 -0.11638423 -0.04431641 +Li 8.84799135 1.28981985 2.33892947 0.00852111 0.01921035 0.01457810 +Li 2.76659198 1.70783897 0.10942115 0.00132345 0.01189352 0.04173868 +Li 4.71217571 0.46335535 2.07984171 -0.09530032 -0.22809830 0.03172107 +Li 11.68234869 6.53528822 -0.40262635 -0.03016433 -0.22192244 0.10770521 +4 +Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55403709411621 pbc="T T T" +Sc 4.25261821 1.08606995 0.81104418 2.30806088 -1.53473258 -1.08094227 +Li 2.29284388 1.65381297 1.80574056 -2.02457213 0.26072723 1.19963109 +S 1.37849613 3.81564477 1.68176023 -0.94403785 0.54390383 -0.23929030 +S 3.62081177 3.37299673 1.20145601 0.66054881 0.73010164 0.12060153 +4 +Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.90188980102539 pbc="T T T" +Sc 4.60289486 0.94102603 0.55381394 0.28082445 0.14566958 0.22898901 +Li 2.41033031 2.02605696 2.39076819 0.16702664 -0.09448922 0.28307506 +S 1.05444945 3.55830528 1.65627418 -2.16320324 0.07926747 -0.48377645 +S 3.47709537 3.40313615 0.89914474 1.71535242 -0.13044770 -0.02828717 +4 +Lattice="4.52601471 -2.1e-07 -0.35706061 0.0 4.81856652 -2.1e-07 0.0 0.0 3.0526913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.90188980102539 pbc="T T T" +Sc 4.60289486 0.94102603 0.55381394 0.28082445 0.14566958 0.22898901 +Li 2.41033031 2.02605696 2.39076819 0.16702664 -0.09448922 0.28307506 +S 1.05444945 3.55830528 1.65627418 -2.16320324 0.07926747 -0.48377645 +S 3.47709537 3.40313615 0.89914474 1.71535242 -0.13044770 -0.02828717 +4 +Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.573624610900879 pbc="T T T" +Sc 0.86691110 1.49305040 3.28648986 -5.57572079 -2.73563576 13.22096920 +Li 4.52608093 3.04513522 2.05938136 -5.81662083 0.70721638 -2.11238503 +S 2.56766699 0.68373917 2.51048112 10.07581997 -0.21417975 1.87922609 +S 1.42566367 2.46503389 1.79070552 1.31652200 2.24259901 -12.98780823 +4 +Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.47000503540039 pbc="T T T" +Sc 1.15875049 1.67778240 3.53058827 -0.00348213 -0.03542978 0.00003365 +Li 3.53489781 2.23290954 1.29352434 -0.00080513 -0.03153746 -0.00181749 +S 3.53437564 0.86943422 3.53082519 0.00308324 -0.02274078 0.00035077 +S 1.15829875 2.90683249 1.29212001 0.00120397 0.08970779 0.00143311 +4 +Lattice="4.75221224 -2.1e-07 -2.1e-07 0.0 3.08129229 -1.3e-07 0.0 0.0 4.47676333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.47000503540039 pbc="T T T" +Sc 1.15875049 1.67778240 3.53058827 -0.00348213 -0.03542978 0.00003365 +Li 3.53489781 2.23290954 1.29352434 -0.00080513 -0.03153746 -0.00181749 +S 3.53437564 0.86943422 3.53082519 0.00308324 -0.02274078 0.00035077 +S 1.15829875 2.90683249 1.29212001 0.00120397 0.08970779 0.00143311 +4 +Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.600078582763672 pbc="T T T" +Li 0.24893673 0.49629495 1.24153170 0.76903051 -2.41781473 -1.47322476 +S 2.31537381 3.11882213 1.33275684 -1.85759711 11.13729191 -1.01359749 +S 2.86625350 1.55646400 1.79663857 -5.46236897 -11.07730484 10.04063797 +Sc 0.38051112 2.37700716 1.33582604 6.55093622 2.35782838 -7.55381584 +4 +Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.39334487915039 pbc="T T T" +Li 0.19838377 0.25897615 1.16691482 -0.17434649 0.03565639 0.13849720 +S 2.32244732 3.63205303 1.39433002 -0.66193622 0.28368318 -1.66165876 +S 2.52132679 1.51671658 2.36383257 0.59631974 0.32389298 2.00578332 +Sc 0.76891728 2.14084244 0.78167577 0.23996352 -0.64323169 -0.48262212 +4 +Lattice="3.80511124 -2e-07 -0.62735037 0.0 3.96167856 -1.7e-07 0.0 0.0 3.18272727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.39334487915039 pbc="T T T" +Li 0.19838377 0.25897615 1.16691482 -0.17434649 0.03565639 0.13849720 +S 2.32244732 3.63205303 1.39433002 -0.66193622 0.28368318 -1.66165876 +S 2.52132679 1.51671658 2.36383257 0.59631974 0.32389298 2.00578332 +Sc 0.76891728 2.14084244 0.78167577 0.23996352 -0.64323169 -0.48262212 +4 +Lattice="3.61169598 -1.6e-07 -1.6e-07 0.0 3.61169598 -1.6e-07 0.0 0.0 3.61169598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.9245967864990234 pbc="T T T" +Li 2.68303616 1.12915033 1.92270215 -3.96546578 -1.22195327 2.67984724 +S 1.33222730 3.06543167 1.72624407 -14.01313972 13.22675896 0.19086325 +S 2.78662787 2.94473079 1.91166967 20.43080521 -0.34446406 4.09962034 +Sc 0.72233920 1.44467843 1.44467848 -2.45220208 -11.66033936 -6.97033024 +4 +Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.854604721069336 pbc="T T T" +Li 2.58921884 0.04943308 2.76992626 -0.20663702 4.24766588 -0.36449876 +S 1.16033737 1.34451564 2.00497400 -2.43626690 -9.74586678 -0.48540401 +S 2.47361765 2.35709131 1.85398957 9.60383034 -1.54247832 1.14311802 +Sc 0.65599194 3.31533543 2.08006436 -6.96092272 7.04068136 -0.29321504 +4 +Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.756269454956055 pbc="T T T" +Li 2.46258770 0.47010932 2.83988199 -0.12395666 0.09807861 0.24923174 +S 0.84608003 0.98485977 1.92104121 0.18028849 1.33096206 -0.37763312 +S 2.83041396 2.50059767 2.02035463 -0.04212344 -1.05649829 -0.05054835 +Sc 0.74008407 3.11080874 1.92767636 -0.01420727 -0.37254304 0.17894979 +4 +Lattice="3.27995969 -8e-08 1.8109314 0.0 4.14416926 -1.8e-07 0.0 0.0 3.4357559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.756269454956055 pbc="T T T" +Li 2.46258770 0.47010932 2.83988199 -0.12395666 0.09807861 0.24923174 +S 0.84608003 0.98485977 1.92104121 0.18028849 1.33096206 -0.37763312 +S 2.83041396 2.50059767 2.02035463 -0.04212344 -1.05649829 -0.05054835 +Sc 0.74008407 3.11080874 1.92767636 -0.01420727 -0.37254304 0.17894979 +4 +Lattice="2.97669631 -1.3e-07 -1.3e-07 0.0 2.97669631 -1.3e-07 0.0 0.0 5.99423032" Properties=species:S:1:pos:R:3:forces:R:3 energy=9.515758514404297 pbc="T T T" +Li 1.24114567 1.54316090 3.49679678 6.66259289 -2.83952880 -0.07665437 +S 2.56274933 2.89124823 2.32180278 -23.57535934 1.96615493 -16.41706085 +S 2.80543069 1.42403264 2.30800309 7.77284431 -3.41427588 -3.76682568 +Sc 0.59533926 0.00000003 3.59653823 9.13992214 4.28764677 20.26054192 +16 +Lattice="3.37719865 -1.1e-07 0.94362868 0.0 12.44531086 -5.4e-07 0.0 0.0 7.85070993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.104713439941406 pbc="T T T" +Sc 1.69055837 1.58790562 7.08401005 -0.25138235 0.39186496 -0.76263285 +Sc 2.81433220 3.11132762 1.44058290 0.26334241 1.36914432 -1.03243911 +Sc 2.53289899 11.40820158 5.94152766 -1.73435199 1.89156461 0.25692147 +Sc 1.12573287 9.33398311 4.23989745 0.52411556 -1.63584030 -0.35601524 +S 0.00000000 5.18554623 4.57958054 5.01225901 -7.49781370 -5.48002672 +S 2.25146578 5.18554616 3.24598885 0.13527170 -0.94917262 -1.11016130 +S 1.40716612 7.25976458 3.01008159 0.32816100 -0.38441670 -0.25090426 +S 0.56286645 7.25976461 0.15727113 0.91567284 -0.03453389 6.63942337 +S 2.53289899 6.22265535 6.59575369 -5.72728920 -4.36220741 -6.80839252 +S 2.53289899 7.25976454 7.90420532 -0.71154678 9.86283684 6.13305902 +S 1.40716612 9.33398310 1.70162990 -0.45873660 1.31692028 1.66334569 +S 0.28143321 10.37109233 6.62089352 1.34592307 -0.37131262 0.68432701 +Li 0.56286645 3.11132770 2.77417460 -0.22112623 0.29849458 1.42339849 +Li 0.00000000 11.40820166 2.61690279 0.60571355 0.27444580 -2.06519365 +Li 1.68859932 3.11132766 5.05139497 -0.16831386 1.40692103 -0.38046536 +Li 2.81433220 -0.00000009 0.78635723 0.14228687 -1.57689261 1.44575596 +16 +Lattice="3.37719865 -1.1e-07 0.94362868 0.0 12.44531086 -5.4e-07 0.0 0.0 7.85070993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.104713439941406 pbc="T T T" +Sc 1.69055837 1.58790562 7.08401005 -0.25138235 0.39186496 -0.76263285 +Sc 2.81433220 3.11132762 1.44058290 0.26334241 1.36914432 -1.03243911 +Sc 2.53289899 11.40820158 5.94152766 -1.73435199 1.89156461 0.25692147 +Sc 1.12573287 9.33398311 4.23989745 0.52411556 -1.63584030 -0.35601524 +S 0.00000000 5.18554623 4.57958054 5.01225901 -7.49781370 -5.48002672 +S 2.25146578 5.18554616 3.24598885 0.13527170 -0.94917262 -1.11016130 +S 1.40716612 7.25976458 3.01008159 0.32816100 -0.38441670 -0.25090426 +S 0.56286645 7.25976461 0.15727113 0.91567284 -0.03453389 6.63942337 +S 2.53289899 6.22265535 6.59575369 -5.72728920 -4.36220741 -6.80839252 +S 2.53289899 7.25976454 7.90420532 -0.71154678 9.86283684 6.13305902 +S 1.40716612 9.33398310 1.70162990 -0.45873660 1.31692028 1.66334569 +S 0.28143321 10.37109233 6.62089352 1.34592307 -0.37131262 0.68432701 +Li 0.56286645 3.11132770 2.77417460 -0.22112623 0.29849458 1.42339849 +Li 0.00000000 11.40820166 2.61690279 0.60571355 0.27444580 -2.06519365 +Li 1.68859932 3.11132766 5.05139497 -0.16831386 1.40692103 -0.38046536 +Li 2.81433220 -0.00000009 0.78635723 0.14228687 -1.57689261 1.44575596 +4 +Lattice="3.93324128 -1.7e-07 -1.7e-07 0.0 5.33963907 -2.3e-07 0.0 0.0 3.46055746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.896238327026367 pbc="T T T" +Sc 2.44879736 4.68458646 1.56389399 0.77776080 9.24900436 -0.28615031 +Li 0.99537471 1.14385904 2.10372829 -1.53696871 -0.07540452 1.10201776 +S 1.90668721 2.81703736 1.39309215 -2.37510514 -8.90365505 -3.95809841 +S 0.00000000 3.20378344 2.07633461 3.13431287 -0.26994479 3.14223051 +4 +Lattice="3.93324128 -1.7e-07 -1.7e-07 0.0 5.33963907 -2.3e-07 0.0 0.0 3.46055746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.736997604370117 pbc="T T T" +Sc 2.82311158 4.76428301 1.78447315 0.00784412 -0.41139773 0.01602132 +Li 0.84242052 1.23403877 1.76893283 -0.00626656 0.49278498 -0.00541184 +S 1.78605839 2.93093582 0.84678042 0.04510474 0.01327587 -1.20776868 +S -0.10073125 2.92000876 2.73686265 -0.04668234 -0.09466275 1.19715917 +4 +Lattice="3.76338101 -0.02958113 -0.69123618 -0.04989038 5.45363239 0.02892307 -0.36343323 0.03626422 4.72376259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25485610961914 pbc="T T T" +Sc 2.46926349 4.64051177 2.04251481 -0.02990842 0.87328780 0.03521121 +Li 0.61071409 1.72926826 2.25232402 -0.00915888 0.30205488 0.01369698 +S 1.66266862 2.93128493 0.61295770 -1.03136337 -0.27889055 -0.37632352 +S 3.28025607 2.80613312 3.26706214 1.07043064 -0.89645219 0.32741553 +4 +Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.793630599975586 pbc="T T T" +Sc 1.32455909 2.02259742 1.56831696 -1.65690792 0.15862910 -0.03103065 +Li 3.54576293 3.44145939 1.83323681 -0.38118058 0.60721481 0.62371469 +S 0.35382299 4.37473328 1.60294122 3.18256474 -1.95042706 0.24202567 +S 3.51886258 1.34488296 1.21934573 -1.14447606 1.18458343 -0.83470976 +4 +Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.393604278564453 pbc="T T T" +Sc 0.92871178 1.67312117 1.81892524 -0.00142041 0.00910138 -0.04535156 +Li 3.44207954 3.92241755 2.07319335 0.00063970 -0.01021073 0.03870062 +S 0.92915250 3.91466840 1.79584936 0.00172840 -0.00270125 0.13856626 +S 3.44306376 1.67346594 0.53587280 -0.00094752 0.00381058 -0.13191545 +4 +Lattice="5.02694654 -2.2e-07 -2.2e-07 0.0 4.48294266 -2e-07 0.0 0.0 3.04836379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.393604278564453 pbc="T T T" +Sc 0.92871178 1.67312117 1.81892524 -0.00142041 0.00910138 -0.04535156 +Li 3.44207954 3.92241755 2.07319335 0.00063970 -0.01021073 0.03870062 +S 0.92915250 3.91466840 1.79584936 0.00172840 -0.00270125 0.13856626 +S 3.44306376 1.67346594 0.53587280 -0.00094752 0.00381058 -0.13191545 +4 +Lattice="3.73975351 -1.6e-07 -1.6e-07 0.0 4.15474533 -1.8e-07 0.0 0.0 4.75209661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.17521858215332 pbc="T T T" +Sc 0.20137133 4.06124456 2.44712894 -11.19563484 -7.02585363 5.90532732 +Li 1.27213370 2.20525684 1.93085245 -4.72471905 5.04972315 -3.91934347 +S 2.75705306 1.74666998 2.81671816 7.25034046 7.71212864 7.81616831 +S 1.86987675 0.41547462 1.90083874 8.67001152 -5.73600006 -9.80215359 +4 +Lattice="3.73975351 -1.6e-07 -1.6e-07 0.0 4.15474533 -1.8e-07 0.0 0.0 4.75209661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.78626251220703 pbc="T T T" +Sc -0.30929284 4.18490393 2.70750436 0.11095024 -0.00133638 0.23958853 +Li 1.85065001 2.10687057 1.54365131 -0.06722683 -0.00082025 -0.06401911 +S 3.07344574 2.10757658 3.73495031 -0.21321997 -0.00181168 0.29438773 +S 1.48563193 0.02929492 1.10943235 0.16949655 0.00396823 -0.46995717 +4 +Lattice="3.703715 3.45e-06 0.00655405 -4e-07 4.99866718 8.302e-05 -0.00656517 -6.54e-05 3.72455285" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.211275100708008 pbc="T T T" +Sc 3.35711323 0.03574624 2.71949759 0.00036256 -0.00005136 -0.00050875 +Li 1.50934725 2.53523228 0.85376227 -0.00007258 -0.00009185 -0.00011287 +S 3.35778853 2.53510388 2.71911145 -0.00075781 -0.00001208 0.00055152 +S 1.50854720 0.03582751 0.85377394 0.00046780 0.00015532 0.00007005 +4 +Lattice="3.32169213 -1.5e-07 -1.5e-07 0.0 3.42457965 -1.5e-07 0.0 0.0 6.8220336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.260214805603027 pbc="T T T" +Sc 1.15447609 3.05469736 5.21639727 0.37421381 -0.06168459 -0.16519183 +Li 0.72892996 1.48303374 3.01991866 4.44207335 -1.31114769 -3.94072747 +S 2.45074993 1.13624179 3.70910185 -2.75209761 -1.87537718 10.24751759 +S 2.65735370 2.73966384 2.72881368 -2.06419015 3.24821019 -6.14160013 +4 +Lattice="3.32169213 -1.5e-07 -1.5e-07 0.0 3.42457965 -1.5e-07 0.0 0.0 6.8220336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.099098205566406 pbc="T T T" +Sc 0.91866026 2.95680073 5.37281573 0.00196052 0.00419231 0.01727074 +Li 0.91669821 1.25034820 1.97015334 -0.00236825 -0.00121063 0.00238540 +S 2.57952878 1.24462168 5.36680225 -0.00055051 -0.00058223 -0.00786127 +S 2.57662247 2.96186612 1.96446007 0.00095785 -0.00239938 -0.01179486 +4 +Lattice="3.2932195 9.76e-06 1.25e-05 1.203e-05 3.88620003 -8.912e-05 4.341e-05 -0.00010201 5.29374598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.22920799255371 pbc="T T T" +Sc 0.90967713 3.35853827 4.16994322 0.00070184 -0.00049059 -0.00078630 +Li 0.90944744 1.41523147 1.52361146 -0.00002578 0.00016360 0.00000221 +S 2.55633942 1.41542386 4.16992728 -0.00052691 -0.00010560 0.00136723 +S 2.55623936 3.35837104 1.52320227 -0.00014913 0.00043262 -0.00058328 +4 +Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.819572448730469 pbc="T T T" +Li 0.65002678 3.32821099 2.47674218 -1.42355323 -1.97870088 4.01141739 +S 3.31265234 1.25677945 1.93677138 -0.10322821 0.61352599 4.31396723 +S 2.39923561 3.13460555 2.02872287 1.39861035 1.25179291 1.09977293 +Sc 1.45368438 1.45368443 1.45368451 0.12817106 0.11338092 -9.42515564 +4 +Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.338640213012695 pbc="T T T" +Li 0.46458510 3.20228042 2.75386382 -0.39447892 0.00226613 0.92225444 +S 3.53273758 1.38519273 2.83990448 -0.78669453 -0.00286179 -1.35165989 +S 2.16277749 3.20149627 1.72383318 1.13226962 -0.00017619 -0.07248473 +Sc 1.65549891 1.38431104 0.57831945 0.04890260 0.00077157 0.50188959 +4 +Lattice="3.63421096 -1.6e-07 -1.6e-07 0.0 3.63421096 -1.6e-07 0.0 0.0 3.63421096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.338640213012695 pbc="T T T" +Li 0.46458510 3.20228042 2.75386382 -0.39447892 0.00226613 0.92225444 +S 3.53273758 1.38519273 2.83990448 -0.78669453 -0.00286179 -1.35165989 +S 2.16277749 3.20149627 1.72383318 1.13226962 -0.00017619 -0.07248473 +Sc 1.65549891 1.38431104 0.57831945 0.04890260 0.00077157 0.50188959 +4 +Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.460139274597168 pbc="T T T" +Li 2.33150467 -0.90655003 2.74741947 -0.63992029 2.29796243 -3.30940962 +S 2.48899727 1.15701857 2.16857788 3.69317079 -7.61934137 -8.73087597 +S 0.89038607 1.57861210 2.56152885 -4.36173916 7.93966532 2.53526402 +Sc 0.31436143 3.82087373 2.30387461 1.30849028 -2.61828613 9.50502205 +4 +Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.816497802734375 pbc="T T T" +Li 2.34368835 -0.85194696 2.54025852 0.01573023 0.45415989 0.08419789 +S 2.53681403 0.88940028 1.43668382 -0.17185755 -1.18958735 0.88061821 +S 1.08706347 1.75670365 2.86952561 0.53962886 0.14744410 0.04648882 +Sc 0.05768359 3.85579740 2.93493286 -0.38350174 0.58798373 -1.01130486 +4 +Lattice="3.14361434 -1.43264391 1.07582337 0.0 4.08623258 -0.6073615 0.0 0.0 4.12416728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.816497802734375 pbc="T T T" +Li 2.34368835 -0.85194696 2.54025852 0.01573023 0.45415989 0.08419789 +S 2.53681403 0.88940028 1.43668382 -0.17185755 -1.18958735 0.88061821 +S 1.08706347 1.75670365 2.86952561 0.53962886 0.14744410 0.04648882 +Sc 0.05768359 3.85579740 2.93493286 -0.38350174 0.58798373 -1.01130486 +4 +Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.592262268066406 pbc="T T T" +Li 1.85399784 1.53286730 2.74247842 -1.31645095 -3.19672465 1.76738763 +S 0.70251855 3.65503939 2.04251046 -2.71569967 -2.01644135 -3.69164824 +S 2.26868394 3.29609349 2.37749951 4.24602509 5.29083157 1.97760963 +Sc 0.00000000 0.79782236 1.71108223 -0.21387368 -0.07766497 -0.05334857 +4 +Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.574169158935547 pbc="T T T" +Li 2.09592439 1.07513180 2.28391281 -0.15728728 -0.10034978 -0.28831092 +S 0.52587593 3.95109948 2.35258146 3.68858957 -2.08675885 -0.04438737 +S 2.08869129 3.05017365 2.35953654 -3.69132614 2.26759934 0.15392804 +Sc 0.11470872 1.20541761 1.87753982 0.16002376 -0.08049047 0.17877032 +4 +Lattice="3.13438599 2.23921835 -1.40184139 0.0 3.98911178 2.2507402 0.0 0.0 4.20311397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.574169158935547 pbc="T T T" +Li 2.09592439 1.07513180 2.28391281 -0.15728728 -0.10034978 -0.28831092 +S 0.52587593 3.95109948 2.35258146 3.68858957 -2.08675885 -0.04438737 +S 2.08869129 3.05017365 2.35953654 -3.69132614 2.26759934 0.15392804 +Sc 0.11470872 1.20541761 1.87753982 0.16002376 -0.08049047 0.17877032 +4 +Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.576812744140625 pbc="T T T" +Li 2.97994338 3.03810214 0.94635119 -2.31048274 -0.22510609 -2.50294399 +S 1.38841036 0.70708999 1.83399714 8.28177166 -5.17271614 0.95201075 +S 0.78891948 2.49394091 2.19211408 2.37590480 5.52125120 4.94548225 +Sc 3.36081822 1.12027290 1.49369717 -8.34719181 -0.12342840 -3.39454889 +4 +Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.7490177154541 pbc="T T T" +Li 2.45985758 3.37039070 -0.25063883 0.04973209 0.42247799 0.00084427 +S 1.86016666 0.11435310 1.61653223 -0.66907620 -1.31693554 -0.00033546 +S 0.55336006 2.44964425 3.48375089 0.58432066 0.16733003 -0.00236504 +Sc 3.64470714 1.42501784 1.61651533 0.03502414 0.72712803 0.00185678 +4 +Lattice="3.73424247 -1.6e-07 -1.6e-07 0.0 3.73424247 -1.6e-07 0.0 0.0 3.73424247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.7490177154541 pbc="T T T" +Li 2.45985758 3.37039070 -0.25063883 0.04973209 0.42247799 0.00084427 +S 1.86016666 0.11435310 1.61653223 -0.66907620 -1.31693554 -0.00033546 +S 0.55336006 2.44964425 3.48375089 0.58432066 0.16733003 -0.00236504 +Sc 3.64470714 1.42501784 1.61651533 0.03502414 0.72712803 0.00185678 +16 +Lattice="5.95808838 -2.6e-07 -2.6e-07 0.0 5.95808838 -2.6e-07 0.0 0.0 10.43068399" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.06684875488281 pbc="T T T" +Sc 3.02518154 0.14998116 3.93596423 1.66729367 -0.06397437 -0.51806599 +Sc 0.99301475 -0.00000004 1.73844732 -0.18298113 1.01544893 1.71640444 +Sc 0.99301475 0.49650730 6.08456556 1.58577907 1.20764792 0.21201581 +Sc 1.98602944 0.99301466 9.56146023 1.73319149 5.19239044 -1.59192991 +S 3.47555154 2.97904404 8.69223634 0.27488008 -1.17807269 0.40882939 +S 2.48253684 5.46158093 7.82301265 -1.25032806 -0.64540344 -2.13175654 +S 4.96507363 0.99301453 5.21534173 -1.90947437 0.46048808 0.30967855 +S 4.96507363 0.99301453 2.60767074 -0.39340353 -0.52545744 0.29874158 +S 3.97205894 2.97904402 0.86922333 -1.38051009 0.71068448 -0.63650024 +S 0.00000000 0.99301475 -0.00000004 -2.36096072 0.41589785 -0.60382426 +S 4.96507363 2.48253663 6.95378904 0.47548768 0.50202191 0.48592976 +S 3.97205894 -0.00000017 9.56146019 2.83641338 -2.03517056 0.43146145 +Li 0.00000000 4.46856629 3.47689443 -1.50667357 -0.77825648 0.67785090 +Li 1.98602944 4.46856620 -0.00000028 1.22647631 -2.35260987 -1.10496044 +Li 0.00000000 4.96507363 7.82301278 -1.19540596 -1.41423678 1.49017489 +Li 1.48952210 3.47555147 5.21534178 0.38021660 -0.51139748 0.55595040 +16 +Lattice="5.95808838 -2.6e-07 -2.6e-07 0.0 5.95808838 -2.6e-07 0.0 0.0 10.43068399" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.06684875488281 pbc="T T T" +Sc 3.02518154 0.14998116 3.93596423 1.66729367 -0.06397437 -0.51806599 +Sc 0.99301475 -0.00000004 1.73844732 -0.18298113 1.01544893 1.71640444 +Sc 0.99301475 0.49650730 6.08456556 1.58577907 1.20764792 0.21201581 +Sc 1.98602944 0.99301466 9.56146023 1.73319149 5.19239044 -1.59192991 +S 3.47555154 2.97904404 8.69223634 0.27488008 -1.17807269 0.40882939 +S 2.48253684 5.46158093 7.82301265 -1.25032806 -0.64540344 -2.13175654 +S 4.96507363 0.99301453 5.21534173 -1.90947437 0.46048808 0.30967855 +S 4.96507363 0.99301453 2.60767074 -0.39340353 -0.52545744 0.29874158 +S 3.97205894 2.97904402 0.86922333 -1.38051009 0.71068448 -0.63650024 +S 0.00000000 0.99301475 -0.00000004 -2.36096072 0.41589785 -0.60382426 +S 4.96507363 2.48253663 6.95378904 0.47548768 0.50202191 0.48592976 +S 3.97205894 -0.00000017 9.56146019 2.83641338 -2.03517056 0.43146145 +Li 0.00000000 4.46856629 3.47689443 -1.50667357 -0.77825648 0.67785090 +Li 1.98602944 4.46856620 -0.00000028 1.22647631 -2.35260987 -1.10496044 +Li 0.00000000 4.96507363 7.82301278 -1.19540596 -1.41423678 1.49017489 +Li 1.48952210 3.47555147 5.21534178 0.38021660 -0.51139748 0.55595040 +4 +Lattice="2.92412859 -1.3e-07 -1.3e-07 0.0 4.28240013 -1.9e-07 0.0 0.0 4.0300849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.052553176879883 pbc="T T T" +Li 1.18152281 1.23423040 3.45527116 -0.93607575 0.72789127 2.48038554 +S 2.12016131 2.47661172 2.04927903 -2.58529449 12.10058498 4.55105257 +S 1.05400338 4.04503589 2.03061439 2.98321176 -10.63978577 5.61943817 +Sc 2.63171573 0.85648012 1.61203413 0.53815913 -2.18869448 -12.65087891 +4 +Lattice="3.96111714 -1.8e-07 -0.20958148 0.0 2.94274843 -1.3e-07 0.0 0.0 4.49417656" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.405147552490234 pbc="T T T" +Li 3.86500242 0.57991663 2.03300156 -3.84218025 -0.34343380 -5.26900005 +S 1.74392207 2.90773989 2.52413078 7.62170124 30.59811211 -7.69173145 +S 2.47518446 1.66254978 2.70070118 10.75626183 -18.08946991 5.26023388 +Sc 0.39611171 2.05992391 2.71746416 -14.53578377 -12.16520786 7.70049763 +4 +Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.882123947143555 pbc="T T T" +Li 0.61734197 2.56095903 0.12538676 0.00212193 0.01175421 -2.52616477 +S 3.30708108 -0.60739153 2.36706541 -3.14265966 3.43400502 3.45698047 +S 0.29676398 2.89544456 2.01422258 1.12312996 -3.33848858 -0.78907895 +Sc 1.43782654 0.91651812 1.70224407 2.01740718 -0.10727108 -0.14173618 +4 +Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.430225372314453 pbc="T T T" +Li 0.73638861 2.44155129 0.14266388 -0.12351358 0.07762308 0.02790621 +S 3.08931442 -0.55182757 1.91026780 -1.65141034 -2.79992127 1.27227283 +S 0.21043274 2.81130915 2.17599388 2.01713991 2.14411354 -1.72995448 +Sc 1.62287776 1.06449737 1.97999324 -0.24221626 0.57818514 0.42977548 +4 +Lattice="3.59456634 -1.33286448 -1.02366534 0.0 3.83372337 -1.02366534 0.0 0.0 3.96803801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.430225372314453 pbc="T T T" +Li 0.73638861 2.44155129 0.14266388 -0.12351358 0.07762308 0.02790621 +S 3.08931442 -0.55182757 1.91026780 -1.65141034 -2.79992127 1.27227283 +S 0.21043274 2.81130915 2.17599388 2.01713991 2.14411354 -1.72995448 +Sc 1.62287776 1.06449737 1.97999324 -0.24221626 0.57818514 0.42977548 +4 +Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.425304412841797 pbc="T T T" +Li 2.54481489 2.48772787 2.80098683 -0.07853776 0.94234371 1.93718386 +S 1.70124350 0.92150744 1.76049962 9.36266232 -3.52595901 -2.26897550 +S 3.89258982 0.72516707 2.28510243 -7.81393909 -2.60949421 9.85454082 +Sc 0.39886854 2.38673743 1.49820056 -1.47018600 5.19310904 -9.52275085 +4 +Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.497318267822266 pbc="T T T" +Li 2.15964728 2.48217398 3.02196729 -0.00112770 0.00124994 0.00394595 +S 2.12397898 0.77797252 1.15063720 -0.35166746 -0.00089793 -0.00679566 +S 4.07277051 0.77811403 3.02258431 0.40006846 -0.00054549 0.00311398 +Sc 0.18112002 2.48287928 1.14960064 -0.04727337 0.00019343 -0.00026397 +4 +Lattice="3.98868543 -1.7e-07 -1.7e-07 0.0 3.40962487 -1.5e-07 0.0 0.0 3.74550106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.497318267822266 pbc="T T T" +Li 2.15964728 2.48217398 3.02196729 -0.00112770 0.00124994 0.00394595 +S 2.12397898 0.77797252 1.15063720 -0.35166746 -0.00089793 -0.00679566 +S 4.07277051 0.77811403 3.02258431 0.40006846 -0.00054549 0.00311398 +Sc 0.18112002 2.48287928 1.14960064 -0.04727337 0.00019343 -0.00026397 +4 +Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.431379318237305 pbc="T T T" +Sc 2.52319617 3.33356904 3.45200469 -1.10781407 -2.87447309 0.82772052 +Li 0.45864004 3.70598645 1.57835818 0.47412527 -1.41182315 -1.48020351 +S 3.50954092 0.97016592 2.49934143 0.02982980 2.33063006 1.86820054 +S 1.24438975 1.65918640 1.65918645 0.60385931 1.95566595 -1.21571767 +4 +Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.170740127563477 pbc="T T T" +Sc 2.00182656 3.45377873 3.36560834 0.01789901 -0.00052063 0.04620623 +Li -0.08093212 3.45426447 1.28758212 0.08897603 0.00027423 0.04437396 +S 3.95088577 1.38043693 3.30177709 -0.27934963 0.00010194 0.07664826 +S 1.86398667 1.38042764 1.23392321 0.17247441 0.00014438 -0.16722813 +4 +Lattice="4.14796583 -1.8e-07 -1.8e-07 0.0 4.14796583 -1.8e-07 0.0 0.0 4.14796583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.170740127563477 pbc="T T T" +Sc 2.00182656 3.45377873 3.36560834 0.01789901 -0.00052063 0.04620623 +Li -0.08093212 3.45426447 1.28758212 0.08897603 0.00027423 0.04437396 +S 3.95088577 1.38043693 3.30177709 -0.27934963 0.00010194 0.07664826 +S 1.86398667 1.38042764 1.23392321 0.17247441 0.00014438 -0.16722813 +4 +Lattice="2.82161989 -3.98580213 -2.45664475 0.0 4.88345753 -2.45664475 0.0 0.0 5.46655841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.50574493408203 pbc="T T T" +Sc 2.05958636 -0.77806860 -2.53213437 0.73037761 0.06057630 -3.12908435 +Li 0.35887297 3.22455898 2.06347822 -0.34376720 0.14976323 2.52696705 +S 0.62474395 1.30499962 3.15757285 0.04928875 -0.44314718 0.09274450 +S 1.41080995 1.01620958 0.18372449 -0.43589926 0.23280752 0.50937241 +4 +Lattice="2.82161989 -3.98580213 -2.45664475 0.0 4.88345753 -2.45664475 0.0 0.0 5.46655841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.403461456298828 pbc="T T T" +Sc 2.05392283 -0.87308449 -3.31495102 -0.00472844 -0.43526882 0.28533691 +Li 0.79932141 3.46269384 2.24643099 0.07417121 0.01900882 -0.15433770 +S 0.48136511 1.04693794 3.32615096 -0.05692381 0.16531228 -0.29194427 +S 1.11940391 1.13115219 0.61501039 -0.01251918 0.25094777 0.16094501 +4 +Lattice="2.67315462 -2.60337766 -3.11825671 0.92923006 3.6699236 -2.84756148 -0.24935184 0.16515818 6.51080543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.57984733581543 pbc="T T T" +Sc 1.86463057 -0.56430483 2.53344454 0.04766876 0.23286167 -0.32704946 +Li 1.38644913 2.88703848 2.59371489 0.05470828 0.02374978 0.04223826 +S 0.82127733 1.11943028 4.01053127 0.07079001 0.04768852 0.14268807 +S 1.44065296 1.29667832 0.66836418 -0.17316701 -0.30429995 0.14212321 +4 +Lattice="4.19549342 -1.8e-07 -1.8e-07 0.0 4.19549342 -1.8e-07 0.0 0.0 4.19549342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.306522369384766 pbc="T T T" +Sc 1.10243995 1.45284101 0.75034455 1.19353938 -1.31627297 -3.19528651 +Li 1.13945955 3.37616830 2.60562174 2.92182112 2.62818003 1.10336602 +S 4.09071508 1.88087036 2.50689252 -1.78046632 -1.43195558 4.78600264 +S 3.35639474 3.77594423 1.67819769 -2.33489394 0.12004857 -2.69408083 +4 +Lattice="4.19549342 -1.8e-07 -1.8e-07 0.0 4.19549342 -1.8e-07 0.0 0.0 4.19549342" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.27350616455078 pbc="T T T" +Sc 1.35902672 1.18530327 0.79560087 0.02931447 0.35744786 -0.37258595 +Li 1.39210550 3.26803318 2.75927383 -0.00834842 0.21428928 0.53645337 +S 3.48374495 1.92033513 2.44537126 0.03578207 -1.66417527 0.78055745 +S 3.45413220 4.11215231 1.54081053 -0.05674812 1.09243834 -0.94442487 +4 +Lattice="3.32100464 0.0003434 -0.00442287 0.00178051 5.72399346 0.03671041 0.00481975 -0.02375145 3.69412689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.841901779174805 pbc="T T T" +Sc 1.08786816 1.61219866 0.74535608 0.00047147 0.41997012 0.00268888 +Li 1.09402981 4.59430665 2.61164462 -0.00212798 0.02199674 0.00011857 +S 2.75017829 2.54805359 2.59628391 0.00091043 -0.04878494 -0.00026660 +S 2.75051502 5.50955743 0.76814375 0.00074598 -0.39318207 -0.00254087 +4 +Lattice="3.79828402 1.20195295 1.9085869 0.0 3.98392425 1.9085869 0.0 0.0 4.41750567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.316482543945312 pbc="T T T" +Sc 3.19371928 2.03779913 2.62924951 -5.15771198 -2.89832306 -7.08588123 +Li 0.10036806 2.46497200 2.16204441 -1.05496812 3.73552632 0.87024462 +S 0.74310772 0.78267612 2.16941329 5.58359718 -2.47709227 8.28747368 +S 1.89914201 3.78811587 2.48116297 0.62908423 1.63988972 -2.07183671 +4 +Lattice="3.79828402 1.20195295 1.9085869 0.0 3.98392425 1.9085869 0.0 0.0 4.41750567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.9337100982666 pbc="T T T" +Sc 2.84097249 1.76921713 2.32166734 -0.10991618 -0.78799474 -0.01203318 +Li 0.30406688 2.67078938 2.30123505 0.52075762 0.18585789 -0.20977554 +S 0.50701451 0.63427668 2.55373585 -0.44962308 0.65214634 0.19026276 +S 2.28428319 3.99927993 2.26523197 0.03878160 -0.05000939 0.03154583 +4 +Lattice="4.34228417 0.86590575 1.46390256 -0.54427445 4.39868105 1.45193801 -0.06992344 -0.08449712 3.59583851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69952964782715 pbc="T T T" +Sc 2.82533839 1.30855168 1.84373059 -0.16095939 0.11469174 -0.00073627 +Li 0.19086566 3.21135247 1.83750352 -0.08501980 0.06267852 -0.00005800 +S 0.30813089 0.89144999 2.10589946 0.20105769 0.02000266 -0.00083008 +S 2.36165191 3.74394830 5.17062302 0.04492155 -0.19737302 0.00162438 +4 +Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.93508529663086 pbc="T T T" +Li 3.36716666 -0.61533996 2.67432072 -0.45126906 -1.75592971 0.87435365 +S 1.78410884 2.39256834 1.23879788 1.63536417 1.69129026 -1.21437502 +S 1.80072525 0.46822819 1.10841968 -1.17474675 -2.95648384 -1.85961711 +Sc 0.00000000 3.50270304 1.76707291 -0.00934818 3.02112293 2.19963884 +4 +Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.57048225402832 pbc="T T T" +Li 3.62169515 -0.74975962 2.80059387 -0.01105270 -0.01134952 -0.00060000 +S 1.74008433 2.52897549 1.33027331 0.04408695 0.03933263 -0.00725174 +S 1.74356190 0.34133264 1.32941874 -0.03011379 -0.03195636 0.01088133 +Sc -0.15334059 3.62761108 1.32832527 -0.00291969 0.00397369 -0.00302958 +4 +Lattice="3.79178714 -2.18918962 -1.9e-07 0.0 4.3783788 -1.9e-07 0.0 0.0 2.94512128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.57048225402832 pbc="T T T" +Li 3.62169515 -0.74975962 2.80059387 -0.01105270 -0.01134952 -0.00060000 +S 1.74008433 2.52897549 1.33027331 0.04408695 0.03933263 -0.00725174 +S 1.74356190 0.34133264 1.32941874 -0.03011379 -0.03195636 0.01088133 +Sc -0.15334059 3.62761108 1.32832527 -0.00291969 0.00397369 -0.00302958 +4 +Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.038670539855957 pbc="T T T" +Li 0.50167112 3.33534095 0.01532899 2.62531519 2.17637300 -0.97615463 +S 3.36131117 3.87583722 1.60965993 -0.52092171 -8.77714825 0.57038110 +S 1.88266672 0.79651506 1.76524880 -0.41571283 0.51223564 2.09491706 +Sc 0.00000000 1.64686234 1.26631246 -1.68868041 6.08854246 -1.68914342 +4 +Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.446456909179688 pbc="T T T" +Li 1.32275246 3.33067885 -0.02335828 0.23735407 0.23548572 0.00051166 +S 3.22614276 3.61299120 1.55964583 -0.41064444 -0.79791886 -0.00319485 +S 1.60718597 1.11554924 1.56027128 -0.79617834 -0.41202617 0.00275660 +Sc -0.41043223 1.59533628 1.55999134 0.96946895 0.97445995 -0.00007325 +4 +Lattice="4.11715585 -1.8e-07 -1.8e-07 0.0 4.11715585 -1.8e-07 0.0 0.0 3.16578093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.446456909179688 pbc="T T T" +Li 1.32275246 3.33067885 -0.02335828 0.23735407 0.23548572 0.00051166 +S 3.22614276 3.61299120 1.55964583 -0.41064444 -0.79791886 -0.00319485 +S 1.60718597 1.11554924 1.56027128 -0.79617834 -0.41202617 0.00275660 +Sc -0.41043223 1.59533628 1.55999134 0.96946895 0.97445995 -0.00007325 +4 +Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.262727737426758 pbc="T T T" +Li 3.15238471 1.84572190 1.69435267 -5.18444729 -2.03724146 -2.69700193 +S 2.14634237 3.78450291 1.59510514 2.79584551 0.63605106 1.62092280 +S 0.59580506 1.42079121 1.21437369 3.38475966 -2.07495952 1.62743688 +Sc 0.00000000 3.44288468 1.85298215 -0.99615759 3.47615147 -0.55135679 +4 +Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.076906204223633 pbc="T T T" +Li 2.87250511 1.54735653 1.56468037 -0.27356923 0.00145923 -0.00936000 +S 2.35990264 3.69966459 1.57168218 -1.80018079 -0.00130498 -0.03892544 +S 0.60814775 1.54757372 1.60146529 0.48243392 -0.00013382 0.00648111 +Sc 0.05397664 3.69930587 1.61898581 1.59131598 -0.00002055 0.04180431 +4 +Lattice="3.90843621 -1.2e-07 1.50615633 0.0 4.30360585 -1.9e-07 0.0 0.0 3.08830333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.076906204223633 pbc="T T T" +Li 2.87250511 1.54735653 1.56468037 -0.27356923 0.00145923 -0.00936000 +S 2.35990264 3.69966459 1.57168218 -1.80018079 -0.00130498 -0.03892544 +S 0.60814775 1.54757372 1.60146529 0.48243392 -0.00013382 0.00648111 +Sc 0.05397664 3.69930587 1.61898581 1.59131598 -0.00002055 0.04180431 +4 +Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.66662311553955 pbc="T T T" +Li 0.62614865 1.00489009 0.62021800 5.63393784 6.86671495 -2.12061834 +S 2.88750487 3.88545426 1.49616014 -3.25855970 -2.62986732 -5.45627975 +S 1.56579183 2.91160648 2.11793792 1.07843447 -10.17448235 1.79947448 +Sc 0.00000000 0.36011298 2.23527282 -3.45381284 5.93763590 5.77742577 +4 +Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.998592376708984 pbc="T T T" +Li 1.26089281 1.13951723 0.58541666 0.06333041 0.00854108 -0.05434333 +S 3.04047039 3.59438450 1.23681322 -0.24337375 -0.49773854 -0.21412401 +S 1.19302020 2.50083050 2.59959135 0.10642320 0.47868860 0.33188421 +Sc -0.41493805 0.92733158 2.04776764 0.07362023 0.01050896 -0.06341656 +4 +Lattice="3.57277134 0.45104402 0.52099495 0.0 3.60112979 0.52099495 0.0 0.0 3.6386222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.998592376708984 pbc="T T T" +Li 1.26089281 1.13951723 0.58541666 0.06333041 0.00854108 -0.05434333 +S 3.04047039 3.59438450 1.23681322 -0.24337375 -0.49773854 -0.21412401 +S 1.19302020 2.50083050 2.59959135 0.10642320 0.47868860 0.33188421 +Sc -0.41493805 0.92733158 2.04776764 0.07362023 0.01050896 -0.06341656 +4 +Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.049022674560547 pbc="T T T" +Li 1.68255570 0.22136452 1.09266519 0.08044341 -2.51472235 -3.76169777 +S 3.53620759 -0.25528429 1.23690403 -1.86565399 -5.02396297 -2.98121858 +S 1.48959043 1.91261683 1.76407092 2.61361480 3.57462740 3.28754234 +Sc 0.00000000 3.92766396 1.96382969 -0.82840371 3.96405911 3.45537567 +4 +Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.962013244628906 pbc="T T T" +Li 1.73641180 0.72489405 0.69573286 -0.32481575 0.19969982 0.00006473 +S 3.18198280 -0.69665392 0.69670396 1.29114544 -0.31478214 -0.00349391 +S 1.62281377 1.89266176 2.33229347 -0.70894718 0.32495606 0.00369602 +Sc 0.16714535 3.88545917 2.33273954 -0.25738260 -0.20987357 -0.00026754 +4 +Lattice="3.77939628 -2.18203576 -1.9e-07 0.0 4.36407107 -1.9e-07 0.0 0.0 3.27304922" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.962013244628906 pbc="T T T" +Li 1.73641180 0.72489405 0.69573286 -0.32481575 0.19969982 0.00006473 +S 3.18198280 -0.69665392 0.69670396 1.29114544 -0.31478214 -0.00349391 +S 1.62281377 1.89266176 2.33229347 -0.70894718 0.32495606 0.00369602 +Sc 0.16714535 3.88545917 2.33273954 -0.25738260 -0.20987357 -0.00026754 +4 +Lattice="3.37809059 -1.95034177 -1.7e-07 0.0 3.90068315 -1.7e-07 0.0 0.0 5.0923307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.640264511108398 pbc="T T T" +Sc 0.97474328 2.76307415 2.16664123 17.07880783 8.35190582 -13.82935143 +Li 3.04485499 -1.43439012 3.02867121 1.58952057 -9.08850956 2.09656239 +S 2.03596760 0.83331884 2.01508696 -10.19375896 6.01841259 -12.01821613 +S 3.04028153 0.19503433 3.05539884 -8.47456741 -5.28181219 23.75100899 +16 +Lattice="6.85902054 0.77191642 0.87608598 0.0 6.90231973 0.87608598 0.0 0.0 6.95769677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.01570892333984 pbc="T T T" +Sc 0.18442116 1.25824715 0.53677610 3.37096405 1.02505052 -1.08097363 +Sc 1.14317011 5.88058582 6.67416660 0.32400322 1.46678877 -1.87605178 +Sc 5.14426541 1.72932396 3.70211916 -1.52382493 -1.02292871 -1.14612627 +Sc 2.85792525 3.77279171 5.44154335 0.77701819 -1.18713260 -0.00315851 +S 2.85792525 0.32163184 0.36503583 -0.87692875 0.09431943 -0.38467309 +S 4.00109529 4.47663773 3.34133254 -1.69060695 1.90753150 -0.77041572 +S 2.85792525 2.04721178 3.48309767 -2.85108256 -0.70875567 -0.24150127 +S 0.57158502 3.51548623 6.30913077 0.72018445 -0.20960887 0.20123817 +S 6.28743552 3.58355663 2.90753884 3.05701804 1.28551602 -1.54480505 +S 6.28743552 7.03471650 5.66481406 2.69343495 -1.35140216 0.45472813 +S 4.00109529 5.62702437 6.96619526 -2.54832578 -0.52886683 0.62872934 +S 5.14426541 3.45490389 5.08075674 1.06534028 1.16963696 4.28110313 +Li 6.28743552 6.45952314 2.69276662 -1.46050262 -1.66286302 0.83985686 +Li 2.28634016 4.28365862 1.38288685 0.64422286 -0.92973572 0.97358203 +Li 1.14317011 4.73019925 3.62911200 -0.70665532 0.09524920 -0.09087961 +Li 4.57268038 2.81538417 0.87608598 -0.99425870 0.55720085 -0.24065261 +16 +Lattice="6.85902054 0.77191642 0.87608598 0.0 6.90231973 0.87608598 0.0 0.0 6.95769677" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.01570892333984 pbc="T T T" +Sc 0.18442116 1.25824715 0.53677610 3.37096405 1.02505052 -1.08097363 +Sc 1.14317011 5.88058582 6.67416660 0.32400322 1.46678877 -1.87605178 +Sc 5.14426541 1.72932396 3.70211916 -1.52382493 -1.02292871 -1.14612627 +Sc 2.85792525 3.77279171 5.44154335 0.77701819 -1.18713260 -0.00315851 +S 2.85792525 0.32163184 0.36503583 -0.87692875 0.09431943 -0.38467309 +S 4.00109529 4.47663773 3.34133254 -1.69060695 1.90753150 -0.77041572 +S 2.85792525 2.04721178 3.48309767 -2.85108256 -0.70875567 -0.24150127 +S 0.57158502 3.51548623 6.30913077 0.72018445 -0.20960887 0.20123817 +S 6.28743552 3.58355663 2.90753884 3.05701804 1.28551602 -1.54480505 +S 6.28743552 7.03471650 5.66481406 2.69343495 -1.35140216 0.45472813 +S 4.00109529 5.62702437 6.96619526 -2.54832578 -0.52886683 0.62872934 +S 5.14426541 3.45490389 5.08075674 1.06534028 1.16963696 4.28110313 +Li 6.28743552 6.45952314 2.69276662 -1.46050262 -1.66286302 0.83985686 +Li 2.28634016 4.28365862 1.38288685 0.64422286 -0.92973572 0.97358203 +Li 1.14317011 4.73019925 3.62911200 -0.70665532 0.09524920 -0.09087961 +Li 4.57268038 2.81538417 0.87608598 -0.99425870 0.55720085 -0.24065261 +16 +Lattice="6.97235991 -3e-07 -3e-07 0.0 6.97235991 -3e-07 0.0 0.0 6.97235991" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.43946838378906 pbc="T T T" +Sc 5.29099219 3.24268045 4.42945768 -0.89799362 0.33768672 -0.13124683 +Sc 4.06720992 5.81029973 3.48617953 -0.23416720 0.00849342 1.36371064 +Sc 0.00000000 1.74308998 6.39132987 1.34202170 0.56995171 1.07093191 +Sc 1.74308998 6.39132987 1.74308963 -0.82028896 1.16813385 -1.36790586 +S 2.32411995 1.74308988 1.16205983 -0.40034509 -1.88619089 -2.83785748 +S 0.58102997 4.06720990 0.58102977 0.76719779 -0.92003471 0.71362662 +S 5.22926993 5.22926971 5.81029945 -1.37426960 0.89529002 -0.07220726 +S 0.00000000 6.39132994 6.39132967 0.85605657 0.21873626 0.78736818 +S 5.81029990 1.16205976 4.06720962 1.52438760 -3.12175465 -0.04340172 +S 4.64823996 3.48617975 2.32411960 0.56786430 2.60391569 -1.12521946 +S 1.74308998 4.06720985 2.32411970 -0.89722127 1.30581164 1.09990275 +S 2.90514999 1.16205988 3.48617978 -0.74533319 -1.81543887 1.17374384 +Li 2.90514999 2.90514986 5.81029965 -0.66745394 0.16616324 0.42962644 +Li 5.81029990 6.39132969 1.74308945 0.38177896 0.10493472 -0.93888140 +Li 4.06720992 0.58102979 6.39132974 -0.14642206 -0.28520504 -0.08430046 +Li 0.58102997 4.64823994 4.64823974 0.74418819 0.64950764 -0.03788941 +16 +Lattice="8.78520803 -0.66661855 -0.79128117 -0.53963269 6.55606153 -1.17294261 -0.5981827 -1.11504829 6.53139007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-92.45426177978516 pbc="T T T" +Sc 5.93408984 1.83216590 3.31285936 0.02443437 0.19713956 0.61410642 +Sc 4.11799934 4.34285254 2.02747384 0.25739470 -0.00087628 -0.52640581 +Sc 0.05804193 0.28345426 5.59526016 -0.28446642 0.21171829 -0.05359704 +Sc 1.29695864 5.50341319 0.03552558 0.15578273 -0.00670871 0.55423683 +S 2.69746756 1.02685916 0.31774702 0.38804680 0.17735165 -0.01519491 +S 1.47560361 3.62746991 -1.46064205 0.07716525 0.01031727 -0.22124560 +S 4.30703911 3.60816657 4.33368723 0.07201004 0.11472328 0.13767153 +S -1.40274764 4.70013644 5.30987235 -0.40085080 -0.47200158 -0.29964256 +S 7.38157416 -0.16294361 2.82562544 -0.08816075 -0.07957505 -0.27246788 +S 5.96717768 2.87165138 1.13619878 0.19328104 0.09176050 -0.15193862 +S 1.65816122 4.09704902 2.01140221 -0.10287164 -0.05625582 0.10341205 +S 4.09191828 0.18384772 3.35329026 -0.03696831 -0.17982973 0.02999458 +Li 2.87032537 1.81620989 4.36175199 0.00151500 -0.03283671 0.05535505 +Li 6.45287888 4.93612471 -0.21796762 -0.10469235 -0.10507592 0.05995581 +Li 3.64043856 -0.90994961 5.46878689 0.06098297 0.05208346 0.06531929 +Li -0.22026188 3.45824305 3.19070509 -0.21260285 0.07806574 -0.07955882 +16 +Lattice="8.78520803 -0.66661855 -0.79128117 -0.53963269 6.55606153 -1.17294261 -0.5981827 -1.11504829 6.53139007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-92.45426177978516 pbc="T T T" +Sc 5.93408984 1.83216590 3.31285936 0.02443437 0.19713956 0.61410642 +Sc 4.11799934 4.34285254 2.02747384 0.25739470 -0.00087628 -0.52640581 +Sc 0.05804193 0.28345426 5.59526016 -0.28446642 0.21171829 -0.05359704 +Sc 1.29695864 5.50341319 0.03552558 0.15578273 -0.00670871 0.55423683 +S 2.69746756 1.02685916 0.31774702 0.38804680 0.17735165 -0.01519491 +S 1.47560361 3.62746991 -1.46064205 0.07716525 0.01031727 -0.22124560 +S 4.30703911 3.60816657 4.33368723 0.07201004 0.11472328 0.13767153 +S -1.40274764 4.70013644 5.30987235 -0.40085080 -0.47200158 -0.29964256 +S 7.38157416 -0.16294361 2.82562544 -0.08816075 -0.07957505 -0.27246788 +S 5.96717768 2.87165138 1.13619878 0.19328104 0.09176050 -0.15193862 +S 1.65816122 4.09704902 2.01140221 -0.10287164 -0.05625582 0.10341205 +S 4.09191828 0.18384772 3.35329026 -0.03696831 -0.17982973 0.02999458 +Li 2.87032537 1.81620989 4.36175199 0.00151500 -0.03283671 0.05535505 +Li 6.45287888 4.93612471 -0.21796762 -0.10469235 -0.10507592 0.05995581 +Li 3.64043856 -0.90994961 5.46878689 0.06098297 0.05208346 0.06531929 +Li -0.22026188 3.45824305 3.19070509 -0.21260285 0.07806574 -0.07955882 +16 +Lattice="5.29538394 0.84778002 -2.20639202 0.0 9.91767825 -3.717164 0.0 0.0 6.53347166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.45711517333984 pbc="T T T" +Sc 2.57385118 10.21334708 -1.20055515 0.98255521 0.80259091 0.09944387 +Sc 1.32384598 1.03841816 5.12765405 -1.74262071 2.44059944 -4.17086458 +Sc 3.08897395 7.93279703 -2.98602304 -0.52670729 1.45981693 0.28911567 +Sc 2.20640999 5.31208080 2.66664768 -2.86933422 -6.51982355 1.92210531 +S 3.97153795 5.59467414 -1.88000810 0.40157250 0.44030276 1.09455025 +S 0.88256401 4.27366264 0.80572952 -1.22436464 -0.53043127 -0.67863351 +S 1.76512796 6.89437887 1.14207445 -2.19404340 4.24250650 -1.70294523 +S 1.32384598 0.21194500 0.53731396 -0.27070674 -2.83643770 2.36228037 +S 0.00000000 1.65294641 2.64720848 -0.90096527 -0.30623204 1.25934780 +S 3.53025598 3.87107940 1.10120910 0.36287206 -2.22159529 -0.36277860 +S 3.97153795 6.42114729 2.16587604 7.00481081 2.31219482 -2.60880542 +S 1.32384598 3.51783772 -1.79065266 1.08491147 -0.22627325 -0.59749562 +Li 3.97153795 1.46230817 -1.96455767 1.53352249 1.00570560 1.03263259 +Li 1.32384598 5.99725728 -1.63103169 -0.84261698 -0.40806657 2.68311429 +Li 0.00000000 9.09120510 -1.22957648 -0.33710223 0.15025920 0.26721090 +Li 0.00000000 7.43825869 3.20114271 -0.46178284 0.19488341 -0.88827944 +16 +Lattice="5.44600704 0.62208285 -2.48049789 0.45482407 9.810693 -2.49188248 -0.46792538 1.00893384 6.79663661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.39947509765625 pbc="T T T" +Sc 2.50885814 11.95704504 -0.76148124 -0.27061212 0.11907386 -0.53214526 +Sc 0.76546451 1.77317679 4.99776122 -0.60145509 0.06042064 0.27185595 +Sc 3.37359631 7.85287551 -2.88927820 0.41580734 0.50531977 0.11776901 +Sc 2.32496814 5.96172028 3.57430342 0.01873478 -0.60437882 -0.12229800 +S 3.06388087 6.31754328 -1.11967635 -0.07152200 0.30786330 0.19053018 +S 1.19153164 4.49841736 1.81343013 -0.07230819 -0.21984933 0.03427833 +S 1.09803191 8.05276236 2.44888138 -0.09965755 0.14538473 -0.22083023 +S 1.68805495 0.00663622 0.49842990 0.02311610 -0.07623732 -0.02977049 +S -0.06464861 1.26327108 2.81674166 -0.16055974 0.17732039 0.07822512 +S 3.33780120 4.22731468 1.94355022 0.40449470 -0.18456122 0.29699707 +S 4.35262016 7.33550960 2.70062457 0.07795975 -0.11976440 -0.03909391 +S 2.19891350 2.92842121 -1.45431536 0.07880582 0.02753553 0.06079233 +Li 4.23319137 1.64923908 -1.71369795 0.25183225 0.14472486 -0.04622200 +Li 1.24956014 5.00635775 -0.46826645 -0.00388658 -0.04586303 0.12547752 +Li 1.58921994 8.89538349 0.29725723 0.02451667 -0.25003558 -0.17311405 +Li -0.73454195 8.48836067 3.73076169 -0.01526608 0.01304666 -0.01245145 +16 +Lattice="5.44600704 0.62208285 -2.48049789 0.45482407 9.810693 -2.49188248 -0.46792538 1.00893384 6.79663661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.39947509765625 pbc="T T T" +Sc 2.50885814 11.95704504 -0.76148124 -0.27061212 0.11907386 -0.53214526 +Sc 0.76546451 1.77317679 4.99776122 -0.60145509 0.06042064 0.27185595 +Sc 3.37359631 7.85287551 -2.88927820 0.41580734 0.50531977 0.11776901 +Sc 2.32496814 5.96172028 3.57430342 0.01873478 -0.60437882 -0.12229800 +S 3.06388087 6.31754328 -1.11967635 -0.07152200 0.30786330 0.19053018 +S 1.19153164 4.49841736 1.81343013 -0.07230819 -0.21984933 0.03427833 +S 1.09803191 8.05276236 2.44888138 -0.09965755 0.14538473 -0.22083023 +S 1.68805495 0.00663622 0.49842990 0.02311610 -0.07623732 -0.02977049 +S -0.06464861 1.26327108 2.81674166 -0.16055974 0.17732039 0.07822512 +S 3.33780120 4.22731468 1.94355022 0.40449470 -0.18456122 0.29699707 +S 4.35262016 7.33550960 2.70062457 0.07795975 -0.11976440 -0.03909391 +S 2.19891350 2.92842121 -1.45431536 0.07880582 0.02753553 0.06079233 +Li 4.23319137 1.64923908 -1.71369795 0.25183225 0.14472486 -0.04622200 +Li 1.24956014 5.00635775 -0.46826645 -0.00388658 -0.04586303 0.12547752 +Li 1.58921994 8.89538349 0.29725723 0.02451667 -0.25003558 -0.17311405 +Li -0.73454195 8.48836067 3.73076169 -0.01526608 0.01304666 -0.01245145 12 -Lattice="6.11730499 -2.7e-07 -2.7e-07 0.0 6.11730499 -2.7e-07 0.0 0.0 3.8244941" Properties=species:S:1:pos:R:3:forces:R:3 energy=23.95712157 stress="-1.49855412203004 0.2768652668945499 0.31861385695112 0.2768652668945499 -1.2234985511342695 -0.04941097602614575 0.31861385695112 -0.04941097602614575 -0.5533295073157019" free_energy=23.91456715 pbc="T T T" -Li 1.60281667 3.25912672 1.12400652 -5.45616222 -0.72019453 -4.62155052 -Li 0.34800223 1.84568076 2.32157999 -0.97350643 -0.93076752 1.70405028 -Li 4.60042734 4.12890092 1.49354468 0.90803580 8.88278612 -3.80690422 -S 3.05865250 0.61173061 1.52979778 29.28017913 -17.28615903 -24.85204004 -S 0.61173050 5.50557453 1.91224732 -2.71430440 2.92114963 -3.06511228 -S 3.67038299 2.44692214 2.29469673 -29.90254903 -24.30189261 48.17905340 -S 4.89384399 0.61173071 2.29469671 3.25219566 -11.36261351 4.76222143 -S 2.44692200 4.89384407 2.29469679 -11.13511749 25.01860177 18.89300036 -S 0.00000000 3.67038299 2.29469660 8.67467973 5.47517741 10.01491269 -Sc 1.83519150 1.22346110 2.29469659 -30.70371371 14.02902574 23.07996246 -Sc 3.05865250 3.67038310 1.52979792 0.86614666 0.82018596 -32.42458563 -Sc 4.89384399 2.44692221 1.52979797 37.90411631 -2.54529944 -37.86300794 +Lattice="6.11730499 -2.7e-07 -2.7e-07 0.0 6.11730499 -2.7e-07 0.0 0.0 3.8244941" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.092288970947266 pbc="T T T" +Li 1.60281667 3.25912672 1.12400652 -9.81207561 -2.87538385 -4.96100187 +Li 0.34800223 1.84568076 2.32157999 -6.01265764 0.86967081 1.77586699 +Li 4.60042734 4.12890092 1.49354468 2.42502141 8.86758995 -1.94161296 +S 3.05865250 0.61173061 1.52979778 26.48987770 -15.39238834 -22.76818657 +S 0.61173050 5.50557453 1.91224732 -2.55425882 1.50297260 -2.23082733 +S 3.67038299 2.44692214 2.29469673 -35.01649094 -11.51472378 42.45333862 +S 4.89384399 0.61173071 2.29469671 1.83960605 -4.35077906 2.73087454 +S 2.44692200 4.89384407 2.29469679 -6.65268707 15.46342468 15.18817139 +S 0.00000000 3.67038299 2.29469660 5.08781147 2.91394949 5.76253033 +Sc 1.83519150 1.22346110 2.29469659 -20.33612251 13.04548454 21.41653633 +Sc 3.05865250 3.67038310 1.52979792 5.03732395 -2.87732816 -20.56511688 +Sc 4.89384399 2.44692221 1.52979797 39.50465012 -5.65249538 -36.86056519 12 -Lattice="6.11730499 -2.7e-07 -2.7e-07 0.0 6.11730499 -2.7e-07 0.0 0.0 3.8244941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.03869089 stress="-0.3076077698187319 -0.009263535054324519 -0.041925124744648885 -0.009263535054324519 -0.360402673234414 -0.007755276402545295 -0.041925124744648885 -0.007755276402545295 -0.32823291793972986" free_energy=-55.14892055 pbc="T T T" -Li 0.92292625 3.84888371 1.45217378 0.00290847 -0.00279913 -0.00053793 -Li 0.38980581 1.81688997 2.09887733 -0.00306770 -0.00702228 0.00612150 -Li 5.04673942 4.51166532 1.92810440 -0.00464191 -0.00402136 0.00138152 -S 3.38159194 0.04376513 1.06822339 -0.00236653 0.00100594 0.00155684 -S 0.49629573 6.12225662 0.98843504 0.00020321 -0.00053348 0.00071447 -S 3.30500658 2.58380450 2.26254941 -0.00401923 0.00058430 -0.00439771 -S 4.98652508 0.28156746 2.82991823 -0.00335864 0.00072149 -0.00149834 -S 2.24932387 4.96352232 2.47212085 -0.00108839 0.00230471 0.00142097 -S 0.08254557 3.41443366 3.45327822 0.00506279 -0.00082666 -0.00320698 -Sc 2.00260941 0.97664821 3.33740678 0.00322638 0.00381953 0.00166130 -Sc 3.29570400 3.99483320 0.35576448 0.00275927 0.00279018 -0.00332192 -Sc 4.86139261 1.75638981 0.66740372 0.00438229 0.00397676 0.00010626 +Lattice="6.11730499 -2.7e-07 -2.7e-07 0.0 6.11730499 -2.7e-07 0.0 0.0 3.8244941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.2473087310791 pbc="T T T" +Li 0.92292625 3.84888371 1.45217378 0.40421578 0.11446831 0.44128978 +Li 0.38980581 1.81688997 2.09887733 0.35164064 0.29161024 -0.29517102 +Li 5.04673942 4.51166532 1.92810440 0.08953696 0.25175631 -0.21474402 +S 3.38159194 0.04376513 1.06822339 -0.33215874 0.12596428 -0.22935671 +S 0.49629573 6.12225662 0.98843504 0.38466144 -0.03678817 0.36411756 +S 3.30500658 2.58380450 2.26254941 0.13860673 0.18554789 0.11870673 +S 4.98652508 0.28156746 2.82991823 0.03198136 -0.42932153 -0.50553775 +S 2.24932387 4.96352232 2.47212085 -0.31733537 0.34225139 0.12956834 +S 0.08254557 3.41443366 3.45327822 -0.41995168 0.38185608 0.13694113 +Sc 2.00260941 0.97664821 3.33740678 0.06206515 -0.43603957 -0.86423814 +Sc 3.29570400 3.99483320 0.35576448 -0.15914571 -0.09215784 0.59668219 +Sc 4.86139261 1.75638981 0.66740372 -0.23411718 -0.69914782 0.32173926 12 -Lattice="7.92402166 0.2930511 0.7495546 0.28677864 7.63396685 0.47053433 0.47956829 0.30276758 4.66029605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.69406761 stress="-5.977555704949655e-07 -4.797785649975202e-07 -1.2375851540075102e-06 -4.797785649975202e-07 -4.0040466929275024e-06 -2.0486630234069136e-06 -1.2375851540075102e-06 -2.0486630234069136e-06 -6.927700639182864e-07" free_energy=-68.69484231 pbc="T T T" -Li 1.57255182 5.00933594 2.77077337 -0.00022202 0.00080176 0.00025472 -Li 0.70685948 1.36142302 3.05836554 0.00001514 0.00010727 -0.00048787 -Li 7.22227995 7.04183324 3.10081880 -0.00032590 0.00048228 0.00009613 -S 4.29807854 0.70092344 1.69949301 0.00021241 -0.00028402 0.00025890 -S 0.85183327 0.26119792 0.91520740 -0.00002628 -0.00010673 -0.00007452 -S 4.80898341 3.75557208 2.40212884 0.00022061 -0.00005038 -0.00046234 -S 6.31159075 1.21563612 3.91609033 -0.00015603 0.00029862 -0.00005403 -S 3.55980366 6.28548031 4.38045917 0.00033983 -0.00035151 0.00069471 -S 0.68685267 3.54750703 4.13907296 -0.00020114 -0.00017997 -0.00093320 -Sc 3.68143727 1.19376654 4.10982153 0.00005659 -0.00077281 0.00018446 -Sc 4.14374883 5.94038180 1.95899921 0.00010695 -0.00000137 0.00074616 -Sc 6.53339033 2.17532206 1.44053663 -0.00002015 0.00005686 -0.00022311 +Lattice="7.92402166 0.2930511 0.7495546 0.28677864 7.63396685 0.47053433 0.47956829 0.30276758 4.66029605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.97594833374023 pbc="T T T" +Li 1.57255182 5.00933594 2.77077337 -0.02736040 0.09512432 0.01947455 +Li 0.70685948 1.36142302 3.05836554 0.30953702 0.09057477 -0.00841773 +Li 7.22227995 7.04183324 3.10081880 -0.09695733 -0.31755462 -0.00901958 +S 4.29807854 0.70092344 1.69949301 -0.47993085 0.10934573 -0.09102796 +S 0.85183327 0.26119792 0.91520740 0.07495511 0.03447148 -0.12586437 +S 4.80898341 3.75557208 2.40212884 0.03205317 -0.41819853 -0.05576009 +S 6.31159075 1.21563612 3.91609033 0.19530118 0.17377919 0.26983842 +S 3.55980366 6.28548031 4.38045917 -0.13179581 -0.28060603 0.01499579 +S 0.68685267 3.54750703 4.13907296 -0.03603703 -0.04199144 0.14831582 +Sc 3.68143727 1.19376654 4.10982153 0.14286882 0.26458365 -0.25066110 +Sc 4.14374883 5.94038180 1.95899921 0.12876549 0.26407918 0.07352443 +Sc 6.53339033 2.17532206 1.44053663 -0.11139907 0.02639230 0.01460192 12 -Lattice="4.00488717 -4.31611746 -2.74845927 0.0 5.88795305 -2.74845927 0.0 0.0 6.4978473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.6322379 stress="-1.060674440051098 0.31086788079038735 0.04104667302982031 0.31086788079038735 -0.984382053123765 0.11583109775833274 0.04104667302982031 0.11583109775833274 -0.5319454190477725" free_energy=-4.70020152 pbc="T T T" -Li 1.71999407 0.34679803 -1.92334159 5.69438586 6.93052180 -2.34201860 -Li 3.58614854 -1.92276831 2.83124515 0.08038611 -1.07685024 0.94816533 -Li 1.11506744 -1.11182552 2.72263727 0.68697247 -1.27562368 -1.08703802 -S 2.00244358 3.33564935 -3.27435634 20.67022866 -27.21764673 -4.87202829 -S 3.60439845 0.94052920 0.09845494 -36.74513398 20.86975604 3.24615682 -S 0.40048872 1.60920236 2.77389198 2.00223154 -0.45881852 -0.93159619 -S 1.20146615 0.70603994 0.19854783 -15.91922072 28.31924295 0.11918045 -S 3.60439845 -0.82585671 -0.72608282 5.91151643 -5.96116160 -15.59953638 -S 0.00000000 0.00000000 3.89870838 -7.64641084 4.57032950 -8.82305785 -Sc 0.40048872 3.96438358 3.87327570 -4.74176968 -4.81406473 21.21348724 -Sc 2.00244358 -0.78591779 0.29864069 3.25450147 -17.52384033 12.17425034 -Sc 1.20146615 -1.06034598 5.22207264 26.75231266 -2.36184445 -4.04596486 +Lattice="4.00488717 -4.31611746 -2.74845927 0.0 5.88795305 -2.74845927 0.0 0.0 6.4978473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.084386825561523 pbc="T T T" +Li 1.71999407 0.34679803 -1.92334159 5.64221096 7.55619478 -2.36906028 +Li 3.58614854 -1.92276831 2.83124515 0.24277440 -1.64645660 0.69591886 +Li 1.11506744 -1.11182552 2.72263727 0.18946952 -0.22224464 -0.90221286 +S 2.00244358 3.33564935 -3.27435634 10.44465446 -13.28567028 -2.58666730 +S 3.60439845 0.94052920 0.09845494 -13.68757343 11.25245667 3.86964989 +S 0.40048872 1.60920236 2.77389198 0.89069539 -0.57240963 0.15770824 +S 1.20146615 0.70603994 0.19854783 -8.04402828 16.26473427 0.92438543 +S 3.60439845 -0.82585671 -0.72608282 3.21150613 -4.05456114 -10.28219414 +S 0.00000000 0.00000000 3.89870838 -3.85656166 1.32033861 -5.06959057 +Sc 0.40048872 3.96438358 3.87327570 -10.59755325 -7.13446140 15.97350693 +Sc 2.00244358 -0.78591779 0.29864069 9.29254436 -7.25661564 15.86628342 +Sc 1.20146615 -1.06034598 5.22207264 6.27185583 -2.22130561 -16.27772141 12 -Lattice="4.00488717 -4.31611746 -2.74845927 0.0 5.88795305 -2.74845927 0.0 0.0 6.4978473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.75105973 stress="-0.27201087154323306 -0.022180103322351513 -0.05455357329228606 -0.022180103322351513 -0.2840721734241399 0.04767936881506641 -0.05455357329228606 0.04767936881506641 -0.20346911068844875" free_energy=-50.8470419 pbc="T T T" -Li 1.82844710 1.29668227 -2.67085650 -0.01024566 0.02227169 0.01418087 -Li 3.33839929 -2.40448906 3.43755977 -0.01469797 -0.01464899 -0.02434330 -Li 0.97455441 4.27837563 -0.20072156 0.01284775 -0.04010197 0.00048827 -S 1.99408270 3.25686936 -3.22349046 0.00680601 0.00834805 -0.00110705 -S 2.99945936 1.46094930 1.12663918 0.04694145 -0.00027060 0.05979482 -S 0.18366665 1.52956878 2.60354578 -0.00651984 -0.01450068 0.01348047 -S 1.26848513 0.88833275 -0.13583513 -0.00090368 0.04481082 -0.04507447 -S 0.11346226 3.34999293 1.45027049 -0.00355170 -0.01452278 0.01445009 -S 3.73225752 1.35980330 -1.82947834 -0.00098630 -0.02875209 -0.01739991 -Sc 0.02019693 3.66005570 4.38457874 -0.01372799 -0.00506842 -0.00501453 -Sc 2.57057716 -0.91760735 0.89457483 -0.02096296 0.03177591 -0.00252267 -Sc 1.81521535 -0.78673943 4.65998832 0.00500089 0.01065908 -0.00693258 -16 -Lattice="7.13718629 -3.1e-07 -3.1e-07 0.0 7.13718629 -3.1e-07 0.0 0.0 7.13718629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.42057484 stress="-0.006523942993738634 -0.004786486096751812 0.008780242451032526 -0.004786486096751812 -0.024473517901179454 -0.0006193409123049912 0.008780242451032526 -0.0006193409123049912 0.013909691847127472" free_energy=-77.517713 pbc="T T T" -Sc 2.94298472 6.77811147 5.69774843 0.53400171 -1.41937888 -1.22227799 -Sc 1.78429657 5.94765514 1.18953074 0.43559933 -0.58379427 0.64309361 -Sc 4.75812422 1.78429637 4.75812393 0.59157486 -0.41677057 -0.54920290 -Sc 6.54242079 4.16335836 1.18953061 -1.16735388 1.91377076 2.09734097 -S 6.54242079 2.97382736 6.54242038 -1.31565211 -2.15269267 -3.51258314 -S 1.78429657 4.16335857 6.54242053 0.81108260 1.86419783 0.96508368 -S 4.16335865 2.97382746 2.37906176 0.66402798 -0.74086874 0.77590959 -S 2.37906207 5.35288961 3.56859281 2.16782399 0.40555883 1.44939699 -S 5.94765522 4.16335839 3.56859271 -0.57309292 -1.32575010 -0.06969299 -S 3.56859314 -0.00000015 2.97382749 -0.29208581 0.20296412 0.63375165 -S 5.35288972 0.59476527 -0.00000026 -1.83241790 -1.55354274 -1.90144305 -S 0.00000000 5.94765522 2.97382739 -0.58344572 2.15591396 -0.86406039 -Li 2.97382764 1.18953094 0.59476532 0.64543864 1.42473058 0.71558225 -Li 4.16335865 4.16335846 5.35288936 -0.18236732 0.75471150 0.20320963 -Li 0.00000000 0.59476550 5.35288969 0.16845460 -0.35249547 0.97470164 -Li 0.00000000 1.78429657 2.97382757 -0.07158806 -0.17655416 -0.33880954 -16 -Lattice="7.13718629 -3.1e-07 -3.1e-07 0.0 7.13718629 -3.1e-07 0.0 0.0 7.13718629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.42057484 stress="-0.006523942993738634 -0.004786486096751812 0.008780242451032526 -0.004786486096751812 -0.024473517901179454 -0.0006193409123049912 0.008780242451032526 -0.0006193409123049912 0.013909691847127472" free_energy=-77.517713 pbc="T T T" -Sc 2.94298472 6.77811147 5.69774843 0.53400171 -1.41937888 -1.22227799 -Sc 1.78429657 5.94765514 1.18953074 0.43559933 -0.58379427 0.64309361 -Sc 4.75812422 1.78429637 4.75812393 0.59157486 -0.41677057 -0.54920290 -Sc 6.54242079 4.16335836 1.18953061 -1.16735388 1.91377076 2.09734097 -S 6.54242079 2.97382736 6.54242038 -1.31565211 -2.15269267 -3.51258314 -S 1.78429657 4.16335857 6.54242053 0.81108260 1.86419783 0.96508368 -S 4.16335865 2.97382746 2.37906176 0.66402798 -0.74086874 0.77590959 -S 2.37906207 5.35288961 3.56859281 2.16782399 0.40555883 1.44939699 -S 5.94765522 4.16335839 3.56859271 -0.57309292 -1.32575010 -0.06969299 -S 3.56859314 -0.00000015 2.97382749 -0.29208581 0.20296412 0.63375165 -S 5.35288972 0.59476527 -0.00000026 -1.83241790 -1.55354274 -1.90144305 -S 0.00000000 5.94765522 2.97382739 -0.58344572 2.15591396 -0.86406039 -Li 2.97382764 1.18953094 0.59476532 0.64543864 1.42473058 0.71558225 -Li 4.16335865 4.16335846 5.35288936 -0.18236732 0.75471150 0.20320963 -Li 0.00000000 0.59476550 5.35288969 0.16845460 -0.35249547 0.97470164 -Li 0.00000000 1.78429657 2.97382757 -0.07158806 -0.17655416 -0.33880954 -16 -Lattice="5.458573 -3.15150902 -2.8e-07 0.0 6.3030174 -2.8e-07 0.0 0.0 7.98943744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.68726983 stress="-0.08619963704815534 -0.014697815305931596 0.009893460835850439 -0.014697815305931596 -0.13341756340400596 0.012324380017566663 0.009893460835850439 0.012324380017566663 -0.11800489778436293" free_energy=-72.77264375 pbc="T T T" -Sc 4.43747787 1.87547577 0.03219837 -1.55749644 1.24870969 -0.19833022 -Sc 0.45488107 3.41413439 5.99207789 1.11656846 -1.73523721 -0.74497333 -Sc 4.54881082 0.52525119 2.66314541 0.56393294 1.25294701 2.72993298 -Sc 0.00000000 0.52525143 1.99735934 -1.41049286 1.84270475 -0.73325113 -Li 4.09392975 -0.78787742 -0.00000028 -0.52528616 -1.16241810 -0.50115343 -Li 3.18416757 1.31312845 5.32629135 -0.68986813 0.15431031 -0.42664858 -Li 0.00000000 5.77776597 4.66050489 0.46771960 0.08323874 -0.13355825 -Li 0.90976218 0.52525141 7.32365092 1.14750652 0.17511545 -0.19553195 -S 3.18416757 -1.31312882 2.66314560 0.72848523 -3.03896814 0.26589695 -S 1.81952432 0.52525135 3.32893213 1.36310246 2.41758850 4.89211050 -S 2.72928650 0.52525127 1.33157270 -1.14387115 2.02291049 -5.68429273 -S 2.72928650 3.67675997 0.66578605 1.08486283 -1.46520944 -2.16124327 -S 4.54881082 -2.10100608 5.99207782 0.09548331 0.01282175 2.78106660 -S 1.81952432 3.67676005 3.99471842 -0.29715999 -1.41587438 3.04764287 -S 5.00369193 -1.31312893 3.99471839 0.26952536 -0.33719947 0.85220563 -S 0.90976218 4.72726297 1.99735908 -1.21301196 -0.05543997 -3.78987263 -16 -Lattice="5.458573 -3.15150902 -2.8e-07 0.0 6.3030174 -2.8e-07 0.0 0.0 7.98943744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.01414126 stress="-0.09894110962675708 -0.015903776786654757 0.016581122727115507 -0.015903776786654757 -0.07133550781244805 0.0007889096268106024 0.016581122727115507 0.0007889096268106024 -0.06923499994314734" free_energy=-83.15892984 pbc="T T T" -Sc 4.32566599 2.24160325 7.68521497 -0.00178022 0.00169099 0.00518360 -Sc 0.45725560 3.08724096 5.91006378 -0.00113089 -0.01697963 -0.00981728 -Sc 4.39075445 0.67502432 3.18739864 -0.00351490 0.00619248 -0.00536366 -Sc 0.47381576 1.03861827 1.92479569 0.00047532 -0.00266715 0.01305665 -Li 3.74556799 -0.72863930 7.16484215 -0.00587826 -0.02989609 -0.02873999 -Li 2.83698573 1.69590410 5.55327863 -0.00207487 -0.01821272 0.01773247 -Li 0.22197817 5.74654588 4.89406186 0.00744452 -0.00500532 -0.00449170 -Li 1.67167548 5.21236545 7.81058513 -0.00131804 0.02419395 -0.00210037 -S 2.76617898 -0.99770520 2.70638941 -0.00629781 0.01071860 -0.01507474 -S 1.95379746 0.51772617 3.95083121 0.00611462 0.01135042 0.00623915 -S 2.42461341 1.05086300 0.29428079 -0.00762470 0.02099118 0.01536182 -S 3.59978801 4.17552225 0.90237638 0.00935048 0.01327002 -0.00452742 -S 0.03691567 0.88176610 6.61300425 0.00659238 -0.02241179 0.00022480 -S 1.35882310 3.32692027 3.84500632 -0.00497775 0.01711648 0.00968738 -S 4.33899790 -1.72829049 4.02138856 0.00567902 -0.00411403 0.00659607 -S 0.31169680 4.83146442 1.47889520 -0.00105892 -0.00623739 -0.00396679 -4 -Lattice="3.73110851 -1.6e-07 -1.6e-07 0.0 3.73110851 -1.6e-07 0.0 0.0 3.63436205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.48646115 stress="-1.0220260831620294 -0.26798297431503754 -0.2163648359235876 -0.26798297431503754 -1.2050414467076462 -0.24871561000623485 -0.2163648359235876 -0.24871561000623485 -0.26439908253590716" free_energy=-5.50347594 pbc="T T T" -Li 2.88176162 1.26342004 2.76692946 -2.08602138 3.07121617 2.98104509 -S 1.74900868 3.33540113 1.93794266 24.66698776 17.23376185 14.13143520 -S 0.83453062 2.25522727 1.40718484 -14.50241324 -23.77776385 -11.23896579 -Sc 0.00000000 0.37311085 1.45374484 -8.07855314 3.47278583 -5.87351450 -4 -Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.03846474 stress="-0.138456754686156 -0.09365002806936477 -0.02862900884616379 -0.09365002806936477 -0.2540846707566687 0.013133689311664684 -0.02862900884616379 0.013133689311664684 -0.10549211539212594" free_energy=-21.03857896 pbc="T T T" -Sc 0.36223139 0.14536222 0.36522235 2.43173645 5.20789698 -2.36979614 -Li 0.74712903 2.34115008 2.82612054 -0.57574436 -0.99748499 -1.87331189 -S 1.47398222 0.21908818 2.37736932 -0.45653121 0.69016389 0.70089975 -S 2.74625148 2.93368731 -1.88724835 -1.39946088 -4.90057588 3.54220829 -4 -Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.3211268 stress="-0.03887038034477354 -0.03855996544198231 -0.0070129176047954486 -0.03855996544198231 -0.05416149444040121 -0.03473735083726919 -0.0070129176047954486 -0.03473735083726919 -0.01213554619857801" free_energy=-23.3268309 pbc="T T T" -Sc 0.75991079 0.18531198 0.15858302 -0.00099124 0.00230709 -0.00363436 -Li 0.38100129 2.34623491 2.34307252 -0.00696787 -0.00538848 0.00272166 -S 1.48001403 0.23056251 2.65173839 -0.00075780 0.00528773 0.00244812 -S 2.70866802 2.87717835 -1.47193001 0.00871691 -0.00220635 -0.00153542 -4 -Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.3211268 stress="-0.03887038034477354 -0.03855996544198231 -0.0070129176047954486 -0.03855996544198231 -0.05416149444040121 -0.03473735083726919 -0.0070129176047954486 -0.03473735083726919 -0.01213554619857801" free_energy=-23.3268309 pbc="T T T" -Sc 0.75991079 0.18531198 0.15858302 -0.00099124 0.00230709 -0.00363436 -Li 0.38100129 2.34623491 2.34307252 -0.00696787 -0.00538848 0.00272166 -S 1.48001403 0.23056251 2.65173839 -0.00075780 0.00528773 0.00244812 -S 2.70866802 2.87717835 -1.47193001 0.00871691 -0.00220635 -0.00153542 -4 -Lattice="3.03362167 -1.6e-07 -0.63194685 0.0 5.89695908 -2.6e-07 0.0 0.0 4.10342593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13142135 stress="-0.1665458246274767 -0.0383635488634887 -0.007180687372816269 -0.0383635488634887 -0.12113349575847214 -0.007245999529192481 -0.007180687372816269 -0.007245999529192481 -0.10762161235001838" free_energy=-18.1514774 pbc="T T T" -Sc 1.41517944 0.04832668 0.63235742 0.22775495 2.19605341 -1.10304600 -Li 2.53702824 2.56801462 1.96842084 0.19871738 -0.63340845 0.33936047 -S 2.71925917 5.31293337 2.55148949 1.48599702 3.10232441 1.56378974 -S 0.91008650 4.12787143 1.83095459 -1.91246935 -4.66496936 -0.80010421 -4 -Lattice="3.03362167 -1.6e-07 -0.63194685 0.0 5.89695908 -2.6e-07 0.0 0.0 4.10342593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.66242471 stress="-0.10097126689392272 -0.0021886714638546297 0.020758066874920163 -0.0021886714638546297 -0.01705638048591353 -0.005672653315501432 0.020758066874920163 -0.005672653315501432 0.02424423872232302" free_energy=-23.66907406 pbc="T T T" -Sc 1.84437108 -0.50926626 0.64525856 0.00447996 0.00096515 0.00370465 -Li 2.28223105 2.72575051 2.57473070 -0.00294658 -0.00730841 0.00255879 -S 3.06140731 6.33423736 2.62179793 -0.00152454 0.00074692 -0.00004558 -S 0.39354394 3.50642455 1.14143513 -0.00000884 0.00559635 -0.00621785 -4 -Lattice="3.32037304 0.27746404 -0.48107417 0.50996678 6.26319134 -0.00856237 0.07916155 0.00258674 3.69205637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.30646921 stress="1.0510432983094995e-05 -7.5697896489989784e-06 5.507944558318199e-07 -7.5697896489989784e-06 9.842260706641815e-06 3.917427029278494e-06 5.507944558318199e-07 3.917427029278494e-06 4.202487985774009e-05" free_energy=-24.30658993 pbc="T T T" -Sc 2.39438780 5.83976849 0.66406058 -0.00020124 0.00017083 -0.00039209 -Li 2.91745167 3.10350936 2.39569536 -0.00041412 -0.00017182 0.00042175 -S -0.02991877 0.43043666 2.91797166 0.00015046 0.00023413 0.00074177 -S 0.90378453 3.85360942 0.98771999 0.00046491 -0.00023314 -0.00077143 -4 -Lattice="2.71656993 -1.56841259 -1.4e-07 0.0 3.13682487 -1.4e-07 0.0 0.0 8.80650278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.55764293 stress="-0.19719784589182293 0.0069886264439491695 0.009124696516105849 0.0069886264439491695 -0.3065692950099001 0.01296236051655161 0.009124696516105849 0.01296236051655161 -0.16793752951884292" free_energy=-14.62466693 pbc="T T T" -Sc 1.35190298 1.28206303 2.00013116 -0.26130943 0.88832418 -2.53780875 -Li 2.59654771 1.33900278 4.34820221 1.28633316 1.53751515 1.49274628 -S 1.79376316 -0.16623248 3.64913959 0.20930338 -2.06987290 -3.79794160 -S 0.81497098 1.41157124 5.28390172 -1.23432711 -0.35596644 4.84300407 -4 -Lattice="2.71656993 -1.56841259 -1.4e-07 0.0 3.13682487 -1.4e-07 0.0 0.0 8.80650278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.3656672 stress="-0.06192346589757453 3.0386674832198375e-05 -0.00032217293855047125 3.0386674832198375e-05 -0.06246528249178158 0.00012822812250088726 -0.00032217293855047125 0.00012822812250088726 0.10376762853210647" free_energy=-20.48757831 pbc="T T T" -Sc 0.97020111 1.35778805 0.90071567 -0.00295716 -0.00076955 0.00101925 -Li 2.74628798 1.35809496 4.66303159 0.00650665 0.00054275 -0.00471949 -S 1.87050952 -0.20901461 2.67802381 -0.00118082 -0.00248621 0.00061757 -S 0.97018622 1.35953614 7.03960371 -0.00236867 0.00271300 0.00308267 -4 -Lattice="3.3734677 -1.9453969 -0.00515317 0.00098199 3.89247232 0.00321817 -0.00045228 0.00393487 6.68246743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.668008 stress="3.074567395410093e-08 2.8999174870496276e-06 -4.222649308552437e-06 2.8999174870496276e-06 -8.690171744640653e-06 1.529870657316235e-05 -4.222649308552437e-06 1.529870657316235e-05 -2.619116360532528e-05" free_energy=-23.66801741 pbc="T T T" -Sc 1.20157797 1.68371412 0.61752363 -0.00027906 -0.00016148 -0.00021617 -Li 0.05755737 3.63963846 4.33764251 0.00043210 -0.00045967 0.00067411 -S 2.32821252 -0.26373760 1.65497217 -0.00053625 0.00051818 -0.00051597 -S 1.18358251 1.69244070 4.98609613 0.00038322 0.00010297 0.00005803 -4 -Lattice="3.46503868 -1.5e-07 -1.5e-07 0.0 3.46503868 -1.5e-07 0.0 0.0 5.61835023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.91835881 stress="-1.1267892306208842 0.0014710411008389118 -0.019124350619159906 0.0014710411008389118 -1.1752854642703323 0.04544766484212076 -0.019124350619159906 0.04544766484212076 -0.2014959054569173" free_energy=-0.94224849 pbc="T T T" -Sc 1.55344146 0.76911215 2.83597550 0.60587939 -4.49336972 18.57899692 -Li 3.10862307 2.24066391 3.29701314 0.87856939 -0.28033677 3.86356885 -S 3.27431266 0.39932169 2.31552569 0.10287165 -1.91979999 -9.99509979 -S 1.38601547 2.42552712 2.24734026 -1.58732044 6.69350648 -12.44746599 -4 -Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73459643 stress="-0.07199524379678178 0.02183132356689548 -0.05654897366106917 0.02183132356689548 -0.2192280477008943 0.06343562141061046 -0.05654897366106917 0.06343562141061046 -0.23128653801287577" free_energy=-17.76203414 pbc="T T T" -Sc 3.29418726 0.84167268 -1.25704857 1.79667419 0.64814953 -2.47767368 -Li 1.37800258 1.53806568 2.22416431 -0.23024082 1.49823324 -0.81492776 -S 3.59275967 -1.76190181 1.89709082 1.01733737 -0.11234548 2.10509683 -S 3.24155206 -1.03181438 -0.28353152 -2.58377074 -2.03403729 1.18750461 -4 -Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.11018324 stress="-0.06630652155375653 0.060937370850693166 -0.09200998720502614 0.060937370850693166 0.020683911255335176 0.03295941937015188 -0.09200998720502614 0.03295941937015188 -0.058177375452812506" free_energy=-21.14385078 pbc="T T T" -Sc 3.72470158 0.88516657 -1.61783616 0.00136845 -0.00006627 -0.00056994 -Li 1.25800249 1.66525614 2.00030090 0.00437978 -0.00445217 -0.00432692 -S 3.93508925 -2.10000653 2.05502396 0.00062360 0.00397895 0.00060598 -S 2.58870826 -0.86439401 0.14318635 -0.00637183 0.00053948 0.00429088 -4 -Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.11018324 stress="-0.06630652155375653 0.060937370850693166 -0.09200998720502614 0.060937370850693166 0.020683911255335176 0.03295941937015188 -0.09200998720502614 0.03295941937015188 -0.058177375452812506" free_energy=-21.14385078 pbc="T T T" -Sc 3.72470158 0.88516657 -1.61783616 0.00136845 -0.00006627 -0.00056994 -Li 1.25800249 1.66525614 2.00030090 0.00437978 -0.00445217 -0.00432692 -S 3.93508925 -2.10000653 2.05502396 0.00062360 0.00397895 0.00060598 -S 2.58870826 -0.86439401 0.14318635 -0.00637183 0.00053948 0.00429088 -4 -Lattice="3.83932682 -1.7e-07 -1.7e-07 0.0 3.83932682 -1.7e-07 0.0 0.0 5.52637491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.87189993 stress="-0.039357665872389196 -0.00674228570044055 0.028232614858288166 -0.00674228570044055 -0.10634656563951281 0.04152592013031576 0.028232614858288166 0.04152592013031576 -0.15248368524314945" free_energy=-17.88712416 pbc="T T T" -Sc 2.45160467 2.20638492 0.05306515 0.47352051 2.15261406 -5.94370982 -S 3.07146146 -0.00000014 3.86846230 0.77575929 0.28395023 -0.00503031 -S 2.30359609 0.38393258 1.10527486 -0.67177657 -2.35305668 4.14967501 -Na 0.76786521 2.30359602 2.21054994 -0.57750323 -0.08350761 1.79906511 -4 -Lattice="3.83932682 -1.7e-07 -1.7e-07 0.0 3.83932682 -1.7e-07 0.0 0.0 5.52637491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.47010957 stress="-0.011126396926887426 -2.601735630069681e-06 8.097428105973772e-06 -2.601735630069681e-06 0.12441732115056464 9.546257136346801e-06 8.097428105973772e-06 9.546257136346801e-06 -0.07003788244267957" free_energy=-20.47700512 pbc="T T T" -Sc 2.15130201 2.18990616 -0.43526809 -0.00607049 0.00271733 0.00290535 -S 4.06521511 0.26678854 4.22762699 0.00493459 0.00138462 0.00020828 -S 2.14768775 0.25664881 1.24290665 0.00334128 -0.00310006 -0.00272179 -Na 0.23032256 2.18056988 2.20208677 -0.00220538 -0.00100189 -0.00039184 -4 -Lattice="3.71149958 2.56e-06 -0.00010167 1.45e-06 3.38639803 0.00097887 -1.832e-05 0.00089115 6.68789933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.77060877 stress="1.3719442485076612e-05 3.0283802278785573e-08 -7.493118950896628e-07 3.0283802278785573e-08 3.399208882027397e-05 -5.955872702246337e-06 -7.493118950896628e-07 -5.955872702246337e-06 2.0945818060460368e-06" free_energy=-21.77187755 pbc="T T T" -Sc 2.07703250 1.92689506 6.21321698 0.00002290 -0.00034140 0.00011750 -S 0.22124711 0.23424473 5.17932451 0.00006270 -0.00039673 0.00091237 -S 2.07712997 0.23227600 1.33832325 -0.00004377 0.00018843 -0.00029868 -Na 0.22143002 1.92521997 2.71664429 -0.00004183 0.00054971 -0.00073119 -4 -Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.50856682 stress="-0.8817475276381215 0.2771677303581336 -0.1024096334635518 0.2771677303581336 -0.7793083295501799 -0.05026155216257666 -0.1024096334635518 -0.05026155216257666 -0.031152630173243885" free_energy=-9.53668797 pbc="T T T" -Li 1.55502202 0.89474638 1.36681072 0.54659841 0.31720566 -1.88015809 -S 0.87945450 2.82702822 1.60368106 2.69104072 -6.48813794 -3.30486355 -S 2.66647637 2.66117959 2.13905147 -1.91600813 8.69055001 0.98608058 -Sc 3.34722442 0.84713456 2.14812440 -1.32163100 -2.51961773 4.19894106 -4 -Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.34423042 stress="-0.7390348365517732 0.02642398917221799 -0.12752062741870712 0.02642398917221799 -0.8897512219272049 -0.08318354179544397 -0.12752062741870712 -0.08318354179544397 0.007704960227066622" free_energy=-9.40395992 pbc="T T T" -Li 1.31835261 0.90091123 1.58837535 -0.00092430 0.00134160 0.00115932 -S 1.04257576 2.82208691 1.74244774 -0.00263227 0.00457957 -0.00203836 -S 2.90688827 2.73704468 2.04378994 0.00409472 -0.00513478 0.00176967 -Sc 3.18036067 0.77004593 1.88305463 -0.00053815 -0.00078638 -0.00089063 -4 -Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.34423042 stress="-0.7390348365517732 0.02642398917221799 -0.12752062741870712 0.02642398917221799 -0.8897512219272049 -0.08318354179544397 -0.12752062741870712 -0.08318354179544397 0.007704960227066622" free_energy=-9.40395992 pbc="T T T" -Li 1.31835261 0.90091123 1.58837535 -0.00092430 0.00134160 0.00115932 -S 1.04257576 2.82208691 1.74244774 -0.00263227 0.00457957 -0.00203836 -S 2.90688827 2.73704468 2.04378994 0.00409472 -0.00513478 0.00176967 -Sc 3.18036067 0.77004593 1.88305463 -0.00053815 -0.00078638 -0.00089063 -16 -Lattice="7.21928122 -3.2e-07 -3.2e-07 0.0 7.21928122 -3.2e-07 0.0 0.0 6.48092739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.39952172 stress="-0.06486962193850032 0.008274699304612398 0.011692556311704233 0.008274699304612398 -0.06849825210606394 -0.010367015449087249 0.011692556311704233 -0.010367015449087249 -0.07025417981308245" free_energy=-70.51739488 pbc="T T T" -Sc 2.14225485 6.01168503 5.98526985 1.34113043 0.42590165 -0.03942088 -Sc 1.20321356 4.21124730 3.78054072 -0.06187409 0.39859427 3.54052969 -Sc 0.00000000 0.60160674 0.54007723 -0.94056925 2.51140258 -0.25965169 -Sc 6.01606766 3.60964034 2.16030868 -0.02686251 -2.03089516 -2.86605062 -S 5.41446092 2.40642681 -0.00000035 2.22915622 -0.06317230 -0.44783200 -S 2.40642705 3.60964050 5.94084986 -1.18255179 0.38461378 0.30809609 -S 3.60964061 1.20321340 5.40077259 -1.11355364 -1.12435577 0.38599941 -S 5.41446092 1.20321332 2.16030882 -0.07415258 -0.12926583 -0.23970727 -S 3.00803387 6.01606753 3.78054056 -4.52050226 -0.68735096 0.27653293 -S 4.81285417 5.41446070 2.70038598 -0.02653953 0.39793724 -4.82462874 -S 6.01606766 4.21124709 4.32061783 1.17835798 -0.53331247 3.70400421 -S 4.81285417 -0.00000021 3.78054074 1.75175841 1.17558139 2.53314253 -Li 0.60160674 5.41446089 1.62023158 0.00377110 0.68631214 -0.29324676 -Li 1.20321356 3.00803381 1.62023166 1.31749023 -0.89625321 -2.38691963 -Li 4.81285417 6.61767426 0.54007675 -0.26629638 -0.01956765 -0.02934140 -Li 3.60964061 3.00803371 3.24046340 0.39123767 -0.49616971 0.63849414 -16 -Lattice="7.21928122 -3.2e-07 -3.2e-07 0.0 7.21928122 -3.2e-07 0.0 0.0 6.48092739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.39952172 stress="-0.06486962193850032 0.008274699304612398 0.011692556311704233 0.008274699304612398 -0.06849825210606394 -0.010367015449087249 0.011692556311704233 -0.010367015449087249 -0.07025417981308245" free_energy=-70.51739488 pbc="T T T" -Sc 2.14225485 6.01168503 5.98526985 1.34113043 0.42590165 -0.03942088 -Sc 1.20321356 4.21124730 3.78054072 -0.06187409 0.39859427 3.54052969 -Sc 0.00000000 0.60160674 0.54007723 -0.94056925 2.51140258 -0.25965169 -Sc 6.01606766 3.60964034 2.16030868 -0.02686251 -2.03089516 -2.86605062 -S 5.41446092 2.40642681 -0.00000035 2.22915622 -0.06317230 -0.44783200 -S 2.40642705 3.60964050 5.94084986 -1.18255179 0.38461378 0.30809609 -S 3.60964061 1.20321340 5.40077259 -1.11355364 -1.12435577 0.38599941 -S 5.41446092 1.20321332 2.16030882 -0.07415258 -0.12926583 -0.23970727 -S 3.00803387 6.01606753 3.78054056 -4.52050226 -0.68735096 0.27653293 -S 4.81285417 5.41446070 2.70038598 -0.02653953 0.39793724 -4.82462874 -S 6.01606766 4.21124709 4.32061783 1.17835798 -0.53331247 3.70400421 -S 4.81285417 -0.00000021 3.78054074 1.75175841 1.17558139 2.53314253 -Li 0.60160674 5.41446089 1.62023158 0.00377110 0.68631214 -0.29324676 -Li 1.20321356 3.00803381 1.62023166 1.31749023 -0.89625321 -2.38691963 -Li 4.81285417 6.61767426 0.54007675 -0.26629638 -0.01956765 -0.02934140 -Li 3.60964061 3.00803371 3.24046340 0.39123767 -0.49616971 0.63849414 -4 -Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.55986723 stress="-0.7496812288025119 -0.03133645566799673 -0.0273029094121706 -0.03133645566799673 -1.5212075026054457 0.016722657353857702 -0.0273029094121706 0.016722657353857702 -0.12344625656267721" free_energy=-6.58031244 pbc="T T T" -Li 0.26223045 2.70919033 2.06615538 1.70046131 4.85291442 0.36076059 -S 0.33405625 0.98235272 2.29695767 2.51498222 -2.58798613 5.32861576 -S 2.31563838 0.34272243 1.44139874 -0.16656224 1.12159646 -10.24412442 -Sc 2.20509533 2.20509542 1.83757962 -4.04888128 -3.38652475 4.55474807 -4 -Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.47384562 stress="-1.028920165017053 3.3529387024244865e-08 6.670300802831438e-08 3.3529387024244865e-08 -1.4893821415447284 -3.326661949004518e-07 6.670300802831438e-08 -3.326661949004518e-07 0.057954581744949156" free_energy=-2.54008669 pbc="T T T" -Li 0.36045554 2.47851189 1.91043920 0.00043602 -0.00108681 -0.00079767 -S 0.36045878 0.64096750 1.91053788 0.00042378 -0.00240424 -0.00048598 -S 2.19804605 0.64116632 1.91058400 -0.00076559 -0.00229607 0.00208707 -Sc 2.19806005 2.47871519 1.91053034 -0.00009421 0.00578712 -0.00080342 -4 -Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.47384562 stress="-1.028920165017053 3.3529387024244865e-08 6.670300802831438e-08 3.3529387024244865e-08 -1.4893821415447284 -3.326661949004518e-07 6.670300802831438e-08 -3.326661949004518e-07 0.057954581744949156" free_energy=-2.54008669 pbc="T T T" -Li 0.36045554 2.47851189 1.91043920 0.00043602 -0.00108681 -0.00079767 -S 0.36045878 0.64096750 1.91053788 0.00042378 -0.00240424 -0.00048598 -S 2.19804605 0.64116632 1.91058400 -0.00076559 -0.00229607 0.00208707 -Sc 2.19806005 2.47871519 1.91053034 -0.00009421 0.00578712 -0.00080342 -4 -Lattice="3.47540953 -1.5e-07 -1.5e-07 0.0 3.47540953 -1.5e-07 0.0 0.0 4.10702952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.06313516 stress="-1.0488248951173311 -0.3119508903459341 -0.06535242875265404 -0.3119508903459341 -1.5921718174406159 0.2348437854511477 -0.06535242875265404 0.2348437854511477 -0.2071981965160879" free_energy=-3.08174121 pbc="T T T" -Li 2.16155751 1.80389246 0.33165864 -1.09560496 -0.43816659 -2.42112630 -S 0.63215597 1.37835636 2.46353693 -5.85210158 -28.32377755 12.14468953 -S 0.99435119 2.78653633 2.12069279 13.18099358 23.13232430 -2.44930319 -Sc 2.78032762 0.00000012 1.64281193 -6.23328703 5.62961985 -7.27426004 -4 -Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.31914021 stress="-1.0421940709921513 -0.03503434901076794 0.23628261790574248 -0.03503434901076794 -0.8095837710528649 0.1521540849212222 0.23628261790574248 0.1521540849212222 -0.31776492897255487" free_energy=-7.33447668 pbc="T T T" -Li 3.13418225 2.59035450 1.42488279 1.40078300 -2.06710034 -3.65192656 -S 3.37543422 0.70810248 2.13490768 -19.69935884 -0.63556807 12.22321542 -S 1.10572758 0.95191630 1.42744750 15.78188057 12.04546451 -19.66704487 -Sc 1.46942192 2.93884389 2.20413306 2.51669527 -9.34279611 11.09575601 -4 -Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33128503 stress="-0.39686450846630655 -9.700805016265532e-05 6.328890253645624e-09 -9.700805016265532e-05 -0.14730275125482598 4.5850431872685586e-05 6.328890253645624e-09 4.5850431872685586e-05 -0.39657779600649634" free_energy=-20.34242432 pbc="T T T" -Li 3.18992756 2.71515819 0.87942014 -0.00334654 0.00196216 0.00136982 -S 3.18934406 0.40718498 2.71652136 0.00488442 0.00132137 -0.00362343 -S 1.35256019 1.35090927 0.87924601 0.00194855 -0.00261748 0.00482514 -Sc 1.35293416 2.71596473 2.71618352 -0.00348643 -0.00066606 -0.00257152 -4 -Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33128503 stress="-0.39686450846630655 -9.700805016265532e-05 6.328890253645624e-09 -9.700805016265532e-05 -0.14730275125482598 4.5850431872685586e-05 6.328890253645624e-09 4.5850431872685586e-05 -0.39657779600649634" free_energy=-20.34242432 pbc="T T T" -Li 3.18992756 2.71515819 0.87942014 -0.00334654 0.00196216 0.00136982 -S 3.18934406 0.40718498 2.71652136 0.00488442 0.00132137 -0.00362343 -S 1.35256019 1.35090927 0.87924601 0.00194855 -0.00261748 0.00482514 -Sc 1.35293416 2.71596473 2.71618352 -0.00348643 -0.00066606 -0.00257152 -16 -Lattice="6.66247841 -2.9e-07 -2.9e-07 0.0 5.89502123 -2.6e-07 0.0 0.0 9.48585543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.50595203 stress="-0.012325659302243141 -0.002918556193676797 0.006135403489467771 -0.002918556193676797 -0.0031258541754899142 -0.026261454576082158 0.006135403489467771 -0.026261454576082158 -0.013355308523548269" free_energy=-69.63646951 pbc="T T T" -Sc 1.64390672 2.29971910 4.99481504 -1.36936686 -0.65015943 0.21776485 -Sc 1.66561960 4.42126585 7.11439131 -0.68714371 1.65175728 1.61692763 -Sc 3.33123921 3.93001403 3.16195146 -0.16574202 1.98344911 -0.21876728 -Sc 2.77603269 1.47375519 2.37146367 0.16254418 -2.00241952 -1.50959195 -S 2.77603269 1.47375519 -0.00000019 -1.53848907 -0.22067847 -0.46389396 -S 0.55520651 0.49125173 8.69536746 0.25644307 -1.37875345 0.48795924 -S 4.99685881 2.45625865 8.69536718 1.52805092 -0.80342484 -1.46924477 -S 4.99685881 0.49125153 7.90487925 0.49843448 -0.05327300 -0.61080466 -S 0.00000000 0.00000000 5.53341564 1.77692572 0.21021445 -0.39390538 -S 4.99685881 5.40376926 2.37146340 -0.45207675 1.23790899 0.60698270 -S 0.55520651 3.93001415 -0.00000020 0.49703354 1.24640486 -1.51619632 -S 3.88644572 3.43876220 0.79048760 -1.16463752 0.45015674 1.69660357 -Li 2.77603269 -0.00000012 4.74292759 0.00917452 -0.84617959 0.86367740 -Li 6.10727190 2.94751035 6.32390326 -0.93745076 0.14338367 0.88681321 -Li 5.55206532 2.45625862 2.37146351 0.93604399 -0.04439200 -0.67475889 -Li 4.44165230 1.96500686 4.74292744 0.65025627 -0.92399480 0.48043462 -16 -Lattice="6.66247841 -2.9e-07 -2.9e-07 0.0 5.89502123 -2.6e-07 0.0 0.0 9.48585543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.50595203 stress="-0.012325659302243141 -0.002918556193676797 0.006135403489467771 -0.002918556193676797 -0.0031258541754899142 -0.026261454576082158 0.006135403489467771 -0.026261454576082158 -0.013355308523548269" free_energy=-69.63646951 pbc="T T T" -Sc 1.64390672 2.29971910 4.99481504 -1.36936686 -0.65015943 0.21776485 -Sc 1.66561960 4.42126585 7.11439131 -0.68714371 1.65175728 1.61692763 -Sc 3.33123921 3.93001403 3.16195146 -0.16574202 1.98344911 -0.21876728 -Sc 2.77603269 1.47375519 2.37146367 0.16254418 -2.00241952 -1.50959195 -S 2.77603269 1.47375519 -0.00000019 -1.53848907 -0.22067847 -0.46389396 -S 0.55520651 0.49125173 8.69536746 0.25644307 -1.37875345 0.48795924 -S 4.99685881 2.45625865 8.69536718 1.52805092 -0.80342484 -1.46924477 -S 4.99685881 0.49125153 7.90487925 0.49843448 -0.05327300 -0.61080466 -S 0.00000000 0.00000000 5.53341564 1.77692572 0.21021445 -0.39390538 -S 4.99685881 5.40376926 2.37146340 -0.45207675 1.23790899 0.60698270 -S 0.55520651 3.93001415 -0.00000020 0.49703354 1.24640486 -1.51619632 -S 3.88644572 3.43876220 0.79048760 -1.16463752 0.45015674 1.69660357 -Li 2.77603269 -0.00000012 4.74292759 0.00917452 -0.84617959 0.86367740 -Li 6.10727190 2.94751035 6.32390326 -0.93745076 0.14338367 0.88681321 -Li 5.55206532 2.45625862 2.37146351 0.93604399 -0.04439200 -0.67475889 -Li 4.44165230 1.96500686 4.74292744 0.65025627 -0.92399480 0.48043462 -4 -Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.59768905 stress="-1.0366884294196288 0.22458132165249983 0.42733309363741284 0.22458132165249983 -0.1744129831519259 -0.09104612284079087 0.42733309363741284 -0.09104612284079087 -0.3186903948236666" free_energy=-8.63208304 pbc="T T T" -Li 3.05928700 2.29199070 0.43587449 0.09440368 0.44732314 -0.34781987 -S 2.67455944 0.92930889 2.45101111 -33.43825918 7.86882678 18.48519034 -S 0.83284819 2.03992874 2.00017413 33.66124215 -8.39955922 -19.81841463 -Sc 1.55374942 0.32481711 -0.28604385 -0.31738665 0.08340930 1.68104416 -4 -Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.28954685 stress="-0.1263737259871518 0.08117589160367307 -0.011825801134546178 0.08117589160367307 -0.022791867666728593 0.005167388896154338 -0.011825801134546178 0.005167388896154338 -0.17983940784014715" free_energy=-22.3230602 pbc="T T T" -Li 3.20847892 2.78742284 0.76458322 0.00147329 -0.00451240 0.00659901 -S 2.38508271 1.07695259 2.96401194 -0.00337546 0.00376539 -0.00480582 -S 0.92183515 2.05627114 0.77387390 -0.00243250 -0.00085700 -0.00506253 -Sc 1.60504727 -0.33460117 0.09854683 0.00433467 0.00160401 0.00326934 -4 -Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.28954685 stress="-0.1263737259871518 0.08117589160367307 -0.011825801134546178 0.08117589160367307 -0.022791867666728593 0.005167388896154338 -0.011825801134546178 0.005167388896154338 -0.17983940784014715" free_energy=-22.3230602 pbc="T T T" -Li 3.20847892 2.78742284 0.76458322 0.00147329 -0.00451240 0.00659901 -S 2.38508271 1.07695259 2.96401194 -0.00337546 0.00376539 -0.00480582 -S 0.92183515 2.05627114 0.77387390 -0.00243250 -0.00085700 -0.00506253 -Sc 1.60504727 -0.33460117 0.09854683 0.00433467 0.00160401 0.00326934 -4 -Lattice="7.47657104 -4.9e-07 -3.18551367 0.0 3.35001332 -1.5e-07 0.0 0.0 3.43434101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.26294332 stress="-0.04675535669881122 -0.02355415174586475 -0.011382640860714775 -0.02355415174586475 -0.020157947576262627 -0.014193044770960124 -0.011382640860714775 -0.014193044770960124 -0.0518254441314589" free_energy=-19.28229175 pbc="T T T" -Na 1.63320573 1.80334020 1.99085656 3.04367871 2.58806006 1.14218770 -S 5.23359973 0.67000232 0.51761321 -0.53997457 0.02977628 0.15084513 -S 0.74765710 0.67000262 0.36831680 -2.34315550 -2.77299607 -1.11863217 -Sc 6.31291962 2.34500874 -1.12490907 -0.16054864 0.15515974 -0.17440067 -4 -Lattice="7.47657104 -4.9e-07 -3.18551367 0.0 3.35001332 -1.5e-07 0.0 0.0 3.43434101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.98519216 stress="0.027200275665138454 0.0001048148548792006 -0.0034107585886950426 0.0001048148548792006 -0.03473094235529117 4.241702139310109e-05 -0.0034107585886950426 4.241702139310109e-05 0.004844448202049311" free_energy=-21.01182878 pbc="T T T" -Na 2.56552920 2.65555790 2.00137665 -0.00324568 0.00454449 -0.00571470 -S 4.87090222 0.93351175 0.58509233 -0.00014770 0.00248656 0.00210878 -S 0.41478476 -0.71009237 0.31077361 0.00287801 -0.00888460 -0.00140964 -Sc 6.07616599 2.60937663 -1.14536509 0.00051536 0.00185355 0.00501556 -4 -Lattice="7.13056952 -0.00243299 -3.29332925 -0.0024389 3.62440071 1.25e-06 -0.06228459 -0.00085263 3.41556461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.28571237 stress="4.717838159581763e-06 1.0242684724612853e-05 3.3305192016443136e-06 1.0242684724612853e-05 -3.0363194274866805e-06 3.147349633327018e-06 3.3305192016443136e-06 3.147349633327018e-06 -8.608145831708295e-06" free_energy=-21.28980797 pbc="T T T" -Na 2.44270364 2.84380514 2.07195008 -0.00021280 0.00041958 -0.00013774 -S 4.53570786 1.02719654 0.40528544 -0.00010461 -0.00016617 -0.00086217 -S 0.39344367 2.84438165 0.32576080 0.00021649 0.00019207 0.00027947 -Sc 5.76517004 2.84046301 -1.29397497 0.00010092 -0.00044548 0.00072045 -4 -Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53602411 stress="-0.3475282331432208 -0.19639768312365077 -0.06603318362439559 -0.19639768312365077 -0.8715099380384119 -0.11257618892849595 -0.06603318362439559 -0.11257618892849595 -0.2578199200870526" free_energy=-11.55701382 pbc="T T T" -Li 1.15106223 3.89928891 -0.54415651 1.72123228 -3.69706544 1.89457206 -S 1.37572918 1.88081267 1.35356120 -4.55177499 0.74180313 -1.72476221 -S 1.09358584 0.16504349 2.10088794 2.10131261 10.26631421 9.51989689 -Sc 0.64452629 5.41928157 -1.34909087 0.72923009 -7.31105190 -9.68970673 -4 -Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66816697 stress="-0.3166943400701007 0.015487743852865488 -0.03591768406361207 0.015487743852865488 -0.36152139759147334 0.03107613773888368 -0.03591768406361207 0.03107613773888368 -0.3565147806081381" free_energy=-19.66842518 pbc="T T T" -Li 0.90529202 2.76982722 -0.70129351 -0.00440971 0.00288265 -0.00423650 -S 1.77691403 2.13510566 1.03251993 -0.00295342 0.00592812 -0.00338314 -S 0.72690495 0.50632210 2.85261473 0.00533641 -0.00491811 0.00092418 -Sc 0.85579253 5.95317166 -1.62263944 0.00202672 -0.00389266 0.00669547 -4 -Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66816697 stress="-0.3166943400701007 0.015487743852865488 -0.03591768406361207 0.015487743852865488 -0.36152139759147334 0.03107613773888368 -0.03591768406361207 0.03107613773888368 -0.3565147806081381" free_energy=-19.66842518 pbc="T T T" -Li 0.90529202 2.76982722 -0.70129351 -0.00440971 0.00288265 -0.00423650 -S 1.77691403 2.13510566 1.03251993 -0.00295342 0.00592812 -0.00338314 -S 0.72690495 0.50632210 2.85261473 0.00533641 -0.00491811 0.00092418 -Sc 0.85579253 5.95317166 -1.62263944 0.00202672 -0.00389266 0.00669547 -4 -Lattice="4.4239606 -1.9e-07 -1.9e-07 0.0 4.4239606 -1.9e-07 0.0 0.0 4.4239606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.80973905 stress="-0.045794660449710145 -0.020029475847660554 -0.014812365928888733 -0.020029475847660554 -0.02952573035698113 -0.005625098932912853 -0.014812365928888733 -0.005625098932912853 -0.09201393379862755" free_energy=-15.82285177 pbc="T T T" -Sc 0.45131308 2.01841364 0.85252997 3.55953941 4.07912956 1.68937980 -S 2.21197999 3.98156445 2.65437636 -1.06717478 -1.69094589 -0.62305856 -S 0.00000000 0.00000000 0.44239606 -1.20563795 -2.14349440 -0.77412070 -Na 3.53916826 1.76958409 3.09677241 -1.28672667 -0.24468928 -0.29220054 -4 -Lattice="4.4239606 -1.9e-07 -1.9e-07 0.0 4.4239606 -1.9e-07 0.0 0.0 4.4239606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71956744 stress="-0.06601991001290737 0.0012320005387510896 -0.012532676484802193 0.0012320005387510896 0.06603884562188214 0.001363984233466603 -0.012532676484802193 0.001363984233466603 -0.06598714521075104" free_energy=-17.74908565 pbc="T T T" -Sc 0.99919030 1.94146821 1.21040788 -0.00031480 -0.00435408 -0.00214869 -S 2.03876410 3.81839569 2.24812836 -0.00321982 0.00107063 0.00051343 -S -0.04332951 0.07005466 0.16928223 0.00270604 -0.00313858 -0.00070275 -Na 3.20783648 1.93964367 3.41825642 0.00082858 0.00642202 0.00233801 -4 -Lattice="5.91511198 -0.001532 -0.55112558 0.00364743 3.59858394 0.00020985 -0.55096323 -0.00433341 5.91460862" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.77032616 stress="-1.216741634281623e-05 -1.2065554913881813e-05 1.3310729742986399e-05 -1.2065554913881813e-05 1.8543086707360349e-06 9.99031554461689e-06 1.3310729742986399e-05 9.99031554461689e-06 -7.86476337028822e-06" free_energy=-20.77039487 pbc="T T T" -Sc 1.18504393 1.57849696 1.49146632 -0.00002079 -0.00004195 0.00001882 -S 2.38787108 3.37650030 2.69206800 -0.00011690 -0.00019630 0.00013332 -S 5.89692819 -0.22105388 -0.25986497 0.00019696 0.00000466 -0.00016793 -Na 3.86723001 1.57547298 4.17312876 -0.00005927 0.00023359 0.00001579 -4 -Lattice="3.9673485 -1.7e-07 -1.7e-07 0.0 3.73056732 -1.6e-07 0.0 0.0 5.03773432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.51070348 stress="-0.15238763856015444 -0.06223348567538903 0.0820047561700134 -0.06223348567538903 -0.4246124529768198 -0.00831668560570223 0.0820047561700134 -0.00831668560570223 -0.2875862088287938" free_energy=-13.5421973 pbc="T T T" -Sc 0.66353511 0.98496469 1.22505455 3.74499501 -0.37352559 -13.66138169 -Li 2.02135232 2.40757984 2.51434661 -1.98686375 -0.34501823 0.99318240 -S 3.68588504 3.28529079 2.48849381 -0.26686084 0.78014171 0.66605753 -S 0.00000000 1.49222693 3.02264068 -1.49127042 -0.06159788 12.00214175 -4 -Lattice="3.9673485 -1.7e-07 -1.7e-07 0.0 3.73056732 -1.6e-07 0.0 0.0 5.03773432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.30852492 stress="-0.03605569051504163 -0.0005385425606629848 9.312324750157784e-05 -0.0005385425606629848 -0.3270965693834197 0.03056675144563438 9.312324750157784e-05 0.03056675144563438 -0.027924553260339276" free_energy=-17.34407819 pbc="T T T" -Sc 0.44447697 0.64362320 0.42501959 0.00124493 0.00261606 0.00322269 -Li 1.97892232 2.50811285 2.93859553 -0.00146772 -0.00278121 -0.00270353 -S 3.95468103 3.46874482 2.57241967 0.00547588 0.00032847 0.00454528 -S -0.00730786 1.54958142 3.31450086 -0.00525310 -0.00016333 -0.00506444 -4 -Lattice="3.93235145 0.00202206 0.00156883 -0.00331551 6.60850615 0.17077057 -0.00038319 -0.09356704 3.62167637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.91233229 stress="-6.169170035114271e-07 -2.431879200717894e-06 6.605551387159526e-06 -2.431879200717894e-06 3.428641966612324e-06 1.203206921742145e-06 6.605551387159526e-06 1.203206921742145e-06 3.7742449374779947e-05" free_energy=-22.93360529 pbc="T T T" -Sc 0.10342548 1.13218777 0.33475390 0.00005463 0.00001590 -0.00026654 -Li 2.06776293 4.39074772 2.22859765 -0.00008813 -0.00002370 0.00098582 -S 0.10041917 6.01115618 2.27282675 -0.00016347 0.00007540 -0.00018974 -S 0.10265043 2.76816214 2.18906598 0.00019697 -0.00006760 -0.00052954 -4 -Lattice="4.84576998 -2.1e-07 -2.1e-07 0.0 5.09112872 -2.2e-07 0.0 0.0 3.16764607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.96563991 stress="-0.07842554186520309 -0.023868450783475572 0.07432448955630148 -0.023868450783475572 -0.06357470605153398 0.017936133692708044 0.07432448955630148 0.017936133692708044 -0.20164276525186456" free_energy=-19.97125617 pbc="T T T" -Sc 1.86804903 1.28377624 2.60336080 -5.27552059 -3.64773600 4.59222458 -Li 3.73464403 4.56437146 1.38542806 0.63231487 -0.21080511 -0.18731243 -S 2.97771373 2.29330074 1.24522571 6.46747700 1.95572605 -4.93413738 -S 1.45373099 4.07290301 1.90058788 -1.82427128 1.90281505 0.52922523 -4 -Lattice="4.84576998 -2.1e-07 -2.1e-07 0.0 5.09112872 -2.2e-07 0.0 0.0 3.16764607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.13131515 stress="0.0614308157366916 1.5586795909885743e-06 -0.005369636105228081 1.5586795909885743e-06 0.043920092676713714 -8.504986168875695e-06 -0.005369636105228081 -8.504986168875695e-06 -0.05161520739748895" free_energy=-23.16054793 pbc="T T T" -Sc 1.62823856 1.78070692 2.66656695 -0.00129725 0.00035620 -0.00376533 -Li 3.66824414 4.32634267 1.16963925 0.00289158 0.00018180 -0.00383611 -S 3.54693519 1.78086807 1.02876952 0.00101766 -0.00023128 -0.00131572 -S 1.19071990 4.32643380 2.26962666 -0.00261200 -0.00030672 0.00891716 -4 -Lattice="3.73205334 5.72e-06 0.01484318 -6.22e-06 5.04836775 9.42e-06 -0.01455394 -7.7e-06 3.66180454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.63294358 stress="1.0926697951227527e-05 7.326907562874357e-08 8.521782069933449e-07 7.326907562874357e-08 5.9482393365853815e-06 -5.1916872909096944e-08 8.521782069933449e-07 -5.1916872909096944e-08 2.7612748448363827e-06" free_energy=-24.65590701 pbc="T T T" -Sc 0.98729779 1.76584343 2.98068843 0.00005164 0.00000011 0.00027141 -Li 2.85990532 4.29003502 1.15869283 0.00081675 -0.00000007 -0.00054739 -S 2.86063269 1.76585060 1.15724105 -0.00018381 -0.00000005 0.00097013 -S 0.98733318 4.29002766 2.98175040 -0.00068458 0.00000001 -0.00069414 -4 -Lattice="3.91847305 -1.97968444 1.23920908 0.0 3.90695202 0.23709186 0.0 0.0 4.78670934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.90069761 stress="-0.08667823269113577 0.03623136843740418 -0.009114124972506903 0.03623136843740418 -0.5239200040073385 -0.026754297306246153 -0.009114124972506903 -0.026754297306246153 -0.15911162718921132" free_energy=-15.92666245 pbc="T T T" -Sc 3.45469504 1.40763025 2.47351581 -0.46283394 -2.75886470 4.00504570 -Li 1.64446045 -0.22682746 2.67165935 0.05315251 -2.91268701 0.77479093 -S 0.27121300 1.07901860 2.84857844 -0.07563567 1.91074888 1.96074251 -S 3.52662575 -0.56245519 1.93037492 0.48531710 3.76080283 -6.74057915 -4 -Lattice="3.91847305 -1.97968444 1.23920908 0.0 3.90695202 0.23709186 0.0 0.0 4.78670934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.58845424 stress="-0.02617136366592524 -0.002521580328629896 0.04234994654716659 -0.002521580328629896 -0.040222377591443134 0.004174613037768777 0.04234994654716659 0.004174613037768777 -0.03660149036547469" free_energy=-21.60669491 pbc="T T T" -Sc 4.40250310 0.89075192 2.94077962 -0.12953525 0.09563995 -0.06462082 -Li 1.58063131 0.88927780 3.15755785 -0.01023903 -0.07390488 0.15280376 -S 2.48132282 -1.07339800 3.59730367 0.03780398 0.07199548 -0.21572997 -S 0.43253696 0.99073449 0.22848736 0.10197030 -0.09373056 0.12754703 -4 -Lattice="4.16851373 -1.8e-07 -1.8e-07 0.0 3.95247697 -1.7e-07 0.0 0.0 4.78142422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79730187 stress="-0.0355655967015344 -0.005698945685177233 -0.017672407250495313 -0.005698945685177233 -0.22496724638262805 -0.036640237273396124 -0.017672407250495313 -0.036640237273396124 -0.0782877926138816" free_energy=-17.82129088 pbc="T T T" -Sc 3.37563328 3.58377199 4.31535961 0.58764457 1.48387916 3.79917115 -Li 0.50222241 1.68416113 1.91794372 2.08303560 -0.38681305 -1.02181030 -S 2.48401758 0.12262316 2.26925407 -1.38048358 -0.84704827 -2.69805178 -S 2.91795961 1.97623860 2.86885475 -1.29019660 -0.25001784 -0.07930908 -4 -Lattice="4.16851373 -1.8e-07 -1.8e-07 0.0 3.95247697 -1.7e-07 0.0 0.0 4.78142422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64352452 stress="0.004776735623678376 0.00017239144949081012 0.0004835125790396255 0.00017239144949081012 -0.22491435300065019 -0.022072996697668452 0.0004835125790396255 -0.022072996697668452 -0.05391119730412185" free_energy=-18.7052925 pbc="T T T" -Sc 2.81165451 3.64630431 4.59428445 0.00878355 0.00138141 0.00159609 -Li 0.76564863 1.40990482 1.84477373 -0.00750039 -0.00219862 -0.00467300 -S 2.85419882 0.16125062 2.15183336 -0.00726062 0.00071606 0.00156177 -S 2.84833088 2.14933511 2.78052056 0.00597745 0.00010114 0.00151513 -4 -Lattice="3.85777721 0.00136095 -0.00088364 0.00502507 6.57921794 -0.09954823 -0.00047911 0.15794781 3.95810949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37517778 stress="1.2736985258098707e-06 -4.8835876759287195e-06 4.8711920388047145e-06 -4.8835876759287195e-06 3.642482310774211e-07 -6.0307645702478104e-06 4.8711920388047145e-06 -6.0307645702478104e-06 1.4869284503792456e-05" free_energy=-22.3949193 pbc="T T T" -Sc 2.63298123 5.84085784 3.23142990 0.00154036 -0.00047790 0.00304094 -Li 0.70267493 2.73717551 1.53619962 0.00061892 0.00167970 -0.00802517 -S 2.62757345 0.52534694 1.31256026 -0.00291421 -0.00089670 0.00160340 -S 2.63307651 3.53791569 3.14566698 0.00075493 -0.00030509 0.00338082 -4 -Lattice="4.26400225 1.26579089 1.92843381 0.0 4.44791432 1.92843381 0.0 0.0 4.84796852" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07113153 stress="-0.13588880926329394 0.006706356833889459 -0.0266202149977097 0.006706356833889459 -0.09894350289598236 0.035289054181659923 -0.0266202149977097 0.035289054181659923 -0.03132453374893236" free_energy=-18.07113461 pbc="T T T" -Sc 0.26562402 2.31193733 4.07502221 3.02149477 4.81716741 -0.81788177 -S 2.55840135 2.98343169 5.51485516 -4.43092854 -0.04552738 -2.03385891 -S 0.42640023 0.57137052 0.38568676 1.37850990 -4.55296589 3.30626167 -Na 2.28856974 0.91459096 2.43473788 0.03092387 -0.21867415 -0.45452099 -4 -Lattice="4.26400225 1.26579089 1.92843381 0.0 4.44791432 1.92843381 0.0 0.0 4.84796852" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.60176363 stress="-0.06235314146583758 0.0013035288013110422 0.0019789687658885104 0.0013035288013110422 0.01387363403099784 -0.022368580357954006 0.0019789687658885104 -0.022368580357954006 -0.005514009582532039" free_energy=-19.60540738 pbc="T T T" -Sc 0.34430782 2.45603103 4.26083494 0.00099657 0.00031680 0.00082605 -S 2.38289600 3.20199451 5.39789759 0.00033330 -0.00131835 0.00335297 -S 0.39796317 0.18459832 0.80031427 -0.00007088 -0.00158367 -0.00228233 -Na 2.41382831 0.93870659 1.95125512 -0.00125900 0.00258523 -0.00189669 -4 -Lattice="3.96674491 0.9083575 1.38324086 -1.45016587 4.90276892 2.97186998 -1.44995582 0.77568721 5.68144255" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.67088663 stress="-1.893338075602008e-05 -9.623907751381913e-07 1.2353943843043252e-06 -9.623907751381913e-07 -7.167799012237342e-06 7.323487215873373e-06 1.2353943843043252e-06 7.323487215873373e-06 -6.295566836422533e-06" free_energy=-20.67088665 pbc="T T T" -Sc -1.27147342 3.01771177 5.08096215 -0.00046287 -0.00008155 0.00022194 -S 0.23891586 4.10207798 6.73263193 0.00094080 0.00004181 -0.00026722 -S 0.43392587 -0.17315060 0.21881030 -0.00089356 0.00011757 0.00037278 -Na 1.78025454 1.12421160 2.19480958 0.00041563 -0.00007784 -0.00032750 -16 -Lattice="6.69863999 1.60775934 2.20172729 0.0 6.88888001 2.20172729 0.0 0.0 7.23216916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.52871102 stress="-0.04244046938223804 -0.015262551501837519 -0.008371856164835633 -0.015262551501837519 -0.046410062638956716 -0.016933379090535786 -0.008371856164835633 -0.016933379090535786 -0.09270578630453076" free_energy=-68.65658687 pbc="T T T" -Sc 6.30636167 5.35391901 5.35410724 -1.04097941 0.20047422 4.81311826 -Sc 0.00000000 4.01851332 6.10578704 -0.12117363 -0.84122636 -0.14722169 -Sc 5.02397999 3.50211282 7.20665069 -0.04937579 -2.38635146 -0.08439355 -Sc 4.46576002 4.51627957 3.17136258 -2.41774277 1.15889993 1.68595654 -S 2.79110002 0.66989973 4.53347096 0.24232914 1.53145794 0.09380089 -S 3.34932000 1.37795298 7.31114852 0.82850450 0.10933730 -0.71504145 -S 1.67466000 0.40193984 2.35847411 -0.36365309 0.03785947 -0.64198795 -S 1.67466000 6.71674653 8.59548945 0.60261518 0.97687978 0.25873169 -S 1.67466000 5.56859984 6.42049261 0.36529458 -1.02788012 -0.71255325 -S 1.67466000 4.42045315 2.43745347 1.84026990 1.86056198 2.66001198 -S 0.00000000 3.44444001 1.10086365 0.72336911 -1.87797624 -5.34230218 -S 3.34932000 3.10017298 1.83477273 0.64763624 -1.35957426 -0.97391967 -Li 3.90753997 5.53044631 8.17628598 -1.68998494 1.60770357 -0.83880314 -Li 5.58219997 7.65460614 6.86642660 -0.77883622 0.90893256 0.42497877 -Li 6.14042001 2.62192609 2.98788532 1.29637655 -0.36536716 -0.25554624 -Li 2.79110002 3.54026642 5.45085734 -0.08464936 -0.53373116 -0.22482900 -16 -Lattice="6.69863999 1.60775934 2.20172729 0.0 6.88888001 2.20172729 0.0 0.0 7.23216916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.52871102 stress="-0.04244046938223804 -0.015262551501837519 -0.008371856164835633 -0.015262551501837519 -0.046410062638956716 -0.016933379090535786 -0.008371856164835633 -0.016933379090535786 -0.09270578630453076" free_energy=-68.65658687 pbc="T T T" -Sc 6.30636167 5.35391901 5.35410724 -1.04097941 0.20047422 4.81311826 -Sc 0.00000000 4.01851332 6.10578704 -0.12117363 -0.84122636 -0.14722169 -Sc 5.02397999 3.50211282 7.20665069 -0.04937579 -2.38635146 -0.08439355 -Sc 4.46576002 4.51627957 3.17136258 -2.41774277 1.15889993 1.68595654 -S 2.79110002 0.66989973 4.53347096 0.24232914 1.53145794 0.09380089 -S 3.34932000 1.37795298 7.31114852 0.82850450 0.10933730 -0.71504145 -S 1.67466000 0.40193984 2.35847411 -0.36365309 0.03785947 -0.64198795 -S 1.67466000 6.71674653 8.59548945 0.60261518 0.97687978 0.25873169 -S 1.67466000 5.56859984 6.42049261 0.36529458 -1.02788012 -0.71255325 -S 1.67466000 4.42045315 2.43745347 1.84026990 1.86056198 2.66001198 -S 0.00000000 3.44444001 1.10086365 0.72336911 -1.87797624 -5.34230218 -S 3.34932000 3.10017298 1.83477273 0.64763624 -1.35957426 -0.97391967 -Li 3.90753997 5.53044631 8.17628598 -1.68998494 1.60770357 -0.83880314 -Li 5.58219997 7.65460614 6.86642660 -0.77883622 0.90893256 0.42497877 -Li 6.14042001 2.62192609 2.98788532 1.29637655 -0.36536716 -0.25554624 -Li 2.79110002 3.54026642 5.45085734 -0.08464936 -0.53373116 -0.22482900 -16 -Lattice="6.86882455 1.49377545 2.28357429 -0.46614495 8.05512026 2.33001416 -0.07220626 0.01751322 7.68045006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.01228663 stress="0.0003691582640275162 -0.00028878563948147706 0.0002357825567392027 -0.00028878563948147706 0.00014086284687346752 -0.0002645057071101159 0.0002357825567392027 -0.0002645057071101159 -0.00023059183064069838" free_energy=-75.27210778 pbc="T T T" -Sc 6.37513280 5.59929760 5.49756776 0.02219857 -0.15216719 0.08128366 -Sc -0.38468430 5.14219954 6.91312491 -0.03317534 0.11264080 0.07836146 -Sc 5.12805951 3.95691796 7.87854738 0.17977493 -0.07419297 0.15700167 -Sc 3.83103559 4.70967274 3.31990930 0.04547087 -0.17504156 -0.02668700 -S 3.08645976 0.52245631 4.97148845 -0.05376284 0.17889437 -0.00465738 -S 3.16567085 1.39958218 7.20505660 -0.09673742 0.14630116 -0.05198617 -S 1.69149974 0.22183877 1.94403143 0.01480200 -0.07722844 -0.12292170 -S 1.41954204 7.76918756 8.83615619 -0.15393637 0.17401314 -0.07919691 -S 1.38859680 6.40801599 6.23771914 0.03366935 0.02220991 0.07912435 -S 1.51147016 5.18684838 3.45906174 0.01616280 -0.10049621 0.20260110 -S -0.54781196 3.30623384 0.77391063 0.04721577 0.03759798 0.07226592 -S 3.32746787 3.39882885 1.44043232 0.03481687 0.03907315 -0.06765126 -Li 3.52915000 7.12170461 9.00460629 -0.14251661 -0.08536343 -0.13336567 -Li 5.10243871 8.53937858 7.25361345 0.10644865 0.07547429 -0.06277246 -Li 6.79276475 2.72274705 3.61853790 -0.01791157 -0.02018116 -0.11882459 -Li 2.39141574 4.21235339 6.04016353 -0.00251966 -0.10153382 -0.00257501 -16 -Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.80238493 stress="-0.02788643452910382 -0.006563630110111766 -0.0014046393080410127 -0.006563630110111766 -0.05933173547529024 -0.014048198617928553 -0.0014046393080410127 -0.014048198617928553 -0.02758149073348406" free_energy=-76.93814107 pbc="T T T" -Sc 0.41499887 7.10308063 6.08905031 2.34300638 0.89755240 0.05798440 -Sc 1.32754224 4.94949177 4.21775101 1.68108555 -1.33715738 -0.79942633 -Sc 0.00000000 0.00000000 5.56513377 0.37417187 -0.13261238 0.85518649 -Sc 0.00000000 2.33925127 0.57782704 -0.05506612 1.52348205 -1.68916341 -S 1.99131338 8.20398805 1.74912088 -1.63215741 -0.71673876 0.22550676 -S 0.00000000 0.00000000 0.00000000 1.44041993 -0.68754511 0.95744080 -S 1.99131338 1.18623425 6.37579271 -0.80665188 -0.29130327 -0.44692070 -S 0.00000000 2.33925127 7.73299907 -0.10534486 1.19927386 -0.19574690 -S 0.33188555 4.74624984 9.87136949 0.30531113 0.30101607 -0.65755869 -S 0.00000000 3.89875214 2.55308333 -0.68895189 -0.87604423 0.20167199 -S 3.31885561 6.13572602 5.02840995 -1.91594693 -3.41752240 -0.66288979 -S 2.32319892 8.27173536 6.48974069 -1.39884611 2.85442583 2.04229026 -Li 1.65942783 7.35649036 8.74117878 0.91626083 -0.63322558 1.26641698 -Li 3.65074120 3.08447168 4.22847903 0.35727809 1.19145363 0.33237720 -Li 0.33188555 7.08550111 3.29402451 -0.76727644 1.08689023 -1.31157000 -Li 3.65074120 1.52497080 2.25322273 -0.04729213 -0.96194495 -0.17559906 -16 -Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.80238493 stress="-0.02788643452910382 -0.006563630110111766 -0.0014046393080410127 -0.006563630110111766 -0.05933173547529024 -0.014048198617928553 -0.0014046393080410127 -0.014048198617928553 -0.02758149073348406" free_energy=-76.93814107 pbc="T T T" -Sc 0.41499887 7.10308063 6.08905031 2.34300638 0.89755240 0.05798440 -Sc 1.32754224 4.94949177 4.21775101 1.68108555 -1.33715738 -0.79942633 -Sc 0.00000000 0.00000000 5.56513377 0.37417187 -0.13261238 0.85518649 -Sc 0.00000000 2.33925127 0.57782704 -0.05506612 1.52348205 -1.68916341 -S 1.99131338 8.20398805 1.74912088 -1.63215741 -0.71673876 0.22550676 -S 0.00000000 0.00000000 0.00000000 1.44041993 -0.68754511 0.95744080 -S 1.99131338 1.18623425 6.37579271 -0.80665188 -0.29130327 -0.44692070 -S 0.00000000 2.33925127 7.73299907 -0.10534486 1.19927386 -0.19574690 -S 0.33188555 4.74624984 9.87136949 0.30531113 0.30101607 -0.65755869 -S 0.00000000 3.89875214 2.55308333 -0.68895189 -0.87604423 0.20167199 -S 3.31885561 6.13572602 5.02840995 -1.91594693 -3.41752240 -0.66288979 -S 2.32319892 8.27173536 6.48974069 -1.39884611 2.85442583 2.04229026 -Li 1.65942783 7.35649036 8.74117878 0.91626083 -0.63322558 1.26641698 -Li 3.65074120 3.08447168 4.22847903 0.35727809 1.19145363 0.33237720 -Li 0.33188555 7.08550111 3.29402451 -0.76727644 1.08689023 -1.31157000 -Li 3.65074120 1.52497080 2.25322273 -0.04729213 -0.96194495 -0.17559906 -16 -Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.80238493 stress="-0.02788643452910382 -0.006563630110111766 -0.0014046393080410127 -0.006563630110111766 -0.05933173547529024 -0.014048198617928553 -0.0014046393080410127 -0.014048198617928553 -0.02758149073348406" free_energy=-76.93814107 pbc="T T T" -Sc 0.41499887 7.10308063 6.08905031 2.34300638 0.89755240 0.05798440 -Sc 1.32754224 4.94949177 4.21775101 1.68108555 -1.33715738 -0.79942633 -Sc 0.00000000 0.00000000 5.56513377 0.37417187 -0.13261238 0.85518649 -Sc 0.00000000 2.33925127 0.57782704 -0.05506612 1.52348205 -1.68916341 -S 1.99131338 8.20398805 1.74912088 -1.63215741 -0.71673876 0.22550676 -S 0.00000000 0.00000000 0.00000000 1.44041993 -0.68754511 0.95744080 -S 1.99131338 1.18623425 6.37579271 -0.80665188 -0.29130327 -0.44692070 -S 0.00000000 2.33925127 7.73299907 -0.10534486 1.19927386 -0.19574690 -S 0.33188555 4.74624984 9.87136949 0.30531113 0.30101607 -0.65755869 -S 0.00000000 3.89875214 2.55308333 -0.68895189 -0.87604423 0.20167199 -S 3.31885561 6.13572602 5.02840995 -1.91594693 -3.41752240 -0.66288979 -S 2.32319892 8.27173536 6.48974069 -1.39884611 2.85442583 2.04229026 -Li 1.65942783 7.35649036 8.74117878 0.91626083 -0.63322558 1.26641698 -Li 3.65074120 3.08447168 4.22847903 0.35727809 1.19145363 0.33237720 -Li 0.33188555 7.08550111 3.29402451 -0.76727644 1.08689023 -1.31157000 -Li 3.65074120 1.52497080 2.25322273 -0.04729213 -0.96194495 -0.17559906 -4 -Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.27882997 stress="-0.8429235679869433 0.021634716597407486 -0.030226380994012318 0.021634716597407486 -0.6220125811050657 -0.03162383557606835 -0.030226380994012318 -0.03162383557606835 -0.09134075415913098" free_energy=-12.30849301 pbc="T T T" -Li 0.52180715 2.99458029 0.59384727 0.88660329 -0.89270472 -3.75268980 -S 1.47966051 -0.64831479 2.32391938 -17.32863998 1.12444579 1.97991186 -S 3.13579228 -0.61575575 2.42980605 19.00685572 1.44020399 2.84696303 -Sc 2.40621503 1.38922908 2.03048060 -2.56481903 -1.67194506 -1.07418509 -4 -Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.0631202 stress="-0.4019631510528655 0.00011286006651982723 0.03057574693328093 0.00011286006651982723 -0.37151194327925624 1.3920537667603445e-05 0.03057574693328093 1.3920537667603445e-05 -0.11276757276597006" free_energy=-17.10828842 pbc="T T T" -Li 0.80537038 3.26049171 0.51227630 0.00561781 0.00055619 -0.00537435 -S 1.14087093 -0.70883982 2.60704725 -0.00343398 0.00473537 -0.00294079 -S 3.37788989 -0.70794634 2.44701412 0.00148747 -0.00780265 0.00600018 -Sc 2.21934373 1.27603327 1.81171560 -0.00367129 0.00251109 0.00231496 -4 -Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.0631202 stress="-0.4019631510528655 0.00011286006651982723 0.03057574693328093 0.00011286006651982723 -0.37151194327925624 1.3920537667603445e-05 0.03057574693328093 1.3920537667603445e-05 -0.11276757276597006" free_energy=-17.10828842 pbc="T T T" -Li 0.80537038 3.26049171 0.51227630 0.00561781 0.00055619 -0.00537435 -S 1.14087093 -0.70883982 2.60704725 -0.00343398 0.00473537 -0.00294079 -S 3.37788989 -0.70794634 2.44701412 0.00148747 -0.00780265 0.00600018 -Sc 2.21934373 1.27603327 1.81171560 -0.00367129 0.00251109 0.00231496 -4 -Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.05315642 stress="-0.7928198843057291 0.11913615718889413 -0.1952149666332218 0.11913615718889413 -1.2608881316288898 -0.015983634368109238 -0.1952149666332218 -0.015983634368109238 -0.31641502744988753" free_energy=-9.07354859 pbc="T T T" -Li 1.28330523 1.82239659 3.83635843 -0.70949890 0.61968402 -0.77231631 -S 2.68189386 1.33084087 1.49949235 -2.78659399 18.23979126 -4.66491748 -S 2.61912876 3.28567189 2.02230740 4.02192412 -18.59643750 -2.78522300 -Sc 0.70885775 0.10078909 1.93339318 -0.52583123 -0.26303779 8.22245679 -4 -Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.31707285 stress="-0.13571158804041888 0.05482406227232348 -0.11021138805647462 0.05482406227232348 -1.130326012662536 -0.11814360273556178 -0.11021138805647462 -0.11814360273556178 -0.18192501086082508" free_energy=-13.356085 pbc="T T T" -Li 1.38133688 1.75847657 3.64013631 -0.00046241 0.00210438 -0.00331311 -S 2.66222083 1.44325742 1.45695488 -0.00026137 -0.00078717 0.00181499 -S 2.69353940 3.21336257 1.78740050 0.00022605 -0.00031152 0.00040352 -Sc 0.55608848 0.12460188 2.40705966 0.00049773 -0.00100570 0.00109461 -4 -Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.31707285 stress="-0.13571158804041888 0.05482406227232348 -0.11021138805647462 0.05482406227232348 -1.130326012662536 -0.11814360273556178 -0.11021138805647462 -0.11814360273556178 -0.18192501086082508" free_energy=-13.356085 pbc="T T T" -Li 1.38133688 1.75847657 3.64013631 -0.00046241 0.00210438 -0.00331311 -S 2.66222083 1.44325742 1.45695488 -0.00026137 -0.00078717 0.00181499 -S 2.69353940 3.21336257 1.78740050 0.00022605 -0.00031152 0.00040352 -Sc 0.55608848 0.12460188 2.40705966 0.00049773 -0.00100570 0.00109461 -4 -Lattice="3.34183049 -1.92940699 -1.7e-07 0.0 3.8588136 -1.7e-07 0.0 0.0 3.96126868" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.16350196 stress="-1.507701131023769 -0.29227843172881735 -0.6860427359632585 -0.29227843172881735 -1.3062492541895916 -0.2070139286980663 -0.6860427359632585 -0.2070139286980663 -0.5496518952387899" free_energy=10.16041154 pbc="T T T" -Li 2.11340344 0.53837706 1.78696872 0.18553744 -2.97559007 -2.48519791 -S 0.46190016 2.53093934 2.17497938 5.32160844 11.70431374 -0.07117221 -S 2.89647744 -1.58851227 1.55644593 -44.03845186 -13.45464518 -32.96082982 -Sc 0.66836610 0.77176276 2.37676124 38.53130598 4.72592152 35.51719993 -4 -Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.00203291 stress="-0.8938484296350058 0.23525763401278066 0.10683722234352055 0.23525763401278066 -0.7141789030966242 -0.023026947985034536 0.10683722234352055 -0.023026947985034536 -0.20545672280228047" free_energy=-9.02547009 pbc="T T T" -Li 0.35263242 1.20237033 1.00661785 4.17901005 -1.67461075 1.61818481 -S 2.23808912 2.39649099 1.64058818 6.40520092 6.48550400 -4.73745318 -S 2.19276392 0.76140498 2.31551824 -11.75574061 -6.54559203 9.13715499 -Sc 0.35460259 3.01929969 1.53998622 1.17152964 1.73469878 -6.01788661 -4 -Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90505214 stress="-0.32986512136602514 0.031047062567398066 0.04782445225155042 0.031047062567398066 -0.5050037639395818 0.03136025690782568 0.04782445225155042 0.03136025690782568 -0.3174079070920868" free_energy=-16.9280292 pbc="T T T" -Li 0.80542127 1.39009124 1.29864059 -0.00426355 -0.00222215 0.00139619 -S 2.47804546 2.49136022 1.65360599 0.00422638 -0.00053649 -0.00041312 -S 1.78334137 0.09098064 2.41352161 -0.00022892 0.00274201 -0.00037233 -Sc 0.07127994 3.40713386 1.13694224 0.00026610 0.00001663 -0.00061075 -4 -Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90505214 stress="-0.32986512136602514 0.031047062567398066 0.04782445225155042 0.031047062567398066 -0.5050037639395818 0.03136025690782568 0.04782445225155042 0.03136025690782568 -0.3174079070920868" free_energy=-16.9280292 pbc="T T T" -Li 0.80542127 1.39009124 1.29864059 -0.00426355 -0.00222215 0.00139619 -S 2.47804546 2.49136022 1.65360599 0.00422638 -0.00053649 -0.00041312 -S 1.78334137 0.09098064 2.41352161 -0.00022892 0.00274201 -0.00037233 -Sc 0.07127994 3.40713386 1.13694224 0.00026610 0.00001663 -0.00061075 -4 -Lattice="3.2579297 -1.4e-07 -1.4e-07 0.0 3.2579297 -1.4e-07 0.0 0.0 4.86747481" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.02737068 stress="-1.2095956553543539 0.36080313036983247 -0.03426033181197697 0.36080313036983247 -1.3939780345657633 -0.0967870636900009 -0.03426033181197697 -0.0967870636900009 -0.35142154348679905" free_energy=-2.05543485 pbc="T T T" -Li 1.22071912 0.93546562 4.66537458 -0.32832991 0.19988811 -0.34670448 -S 0.83775603 0.83038962 2.14341962 -3.79507076 -4.06463215 -8.41843712 -S 0.56341255 2.27439478 2.72650309 2.19929244 8.32123902 22.04711501 -Sc 2.28055079 2.93213683 1.94699014 1.92410823 -4.45649498 -13.28197341 -4 -Lattice="4.00805213 -2.5e-07 -1.52312812 0.0 4.11755499 -1.8e-07 0.0 0.0 4.53576221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60134896 stress="-0.21917652712012414 -0.18784141046180472 -0.049226865706365454 -0.18784141046180472 -0.10717829132611945 -0.016311363454393008 -0.049226865706365454 -0.016311363454393008 -0.17470500153112709" free_energy=-17.62948581 pbc="T T T" -Sc 0.53078530 2.43099789 4.20860526 7.53492915 5.19459953 -1.19191011 -Li 1.80506347 0.03162835 2.07074763 -3.24456520 -2.97262138 -1.95806316 -S 2.93355572 1.25616513 2.75478370 -5.49184643 -2.77973598 0.99136253 -S 0.00000000 1.64702200 1.81430495 1.20148248 0.55775784 2.15861074 -4 -Lattice="4.00805213 -2.5e-07 -1.52312812 0.0 4.11755499 -1.8e-07 0.0 0.0 4.53576221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.34916635 stress="-0.12522689155195543 -0.009088967028322275 -0.04561337891293739 -0.009088967028322275 0.007954468904705666 -0.017801877233583962 -0.04561337891293739 -0.017801877233583962 -0.1048190552650461" free_energy=-20.39582522 pbc="T T T" -Sc 0.67644220 2.37403706 4.24387505 -0.01107190 -0.00829907 0.01088277 -Li 2.02642190 3.89812097 1.73940526 0.03745249 0.00502186 -0.03915792 -S 2.45307464 1.59961400 2.96317664 -0.01488868 -0.01555230 0.01223928 -S 0.11346567 1.61159628 1.90198452 -0.01149191 0.01882950 0.01603587 -4 -Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.36776855 stress="-1.0143150568184849 0.17166567384603795 0.13261212454461502 0.17166567384603795 -0.5889955547215535 -0.049903082008572526 0.13261212454461502 -0.049903082008572526 -0.10855610995194469" free_energy=-10.39789976 pbc="T T T" -Li 2.83045898 1.47076980 2.16845319 -4.93757434 1.00493151 1.50850094 -S 1.99110815 3.95088379 1.56859791 17.54823067 -3.96507611 -6.46496869 -S 0.72611175 2.50256954 1.77682765 1.79219028 -7.19997079 -0.09269137 -Sc 0.36351864 0.00000003 1.94829487 -14.40284661 10.16011539 5.04915911 -4 -Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1848842 stress="-0.13453871796754158 1.841950482666786e-06 0.006003078702520036 1.841950482666786e-06 -0.249497110262664 -0.00011545288303335602 0.006003078702520036 -0.00011545288303335602 -0.18887675524743244" free_energy=-23.20423392 pbc="T T T" -Li 2.38324570 1.98327972 3.34014003 -0.00196968 -0.00304225 0.00392308 -S 2.38933038 4.27818678 0.38686942 0.00030319 -0.00514844 -0.00222778 -S 0.56551587 1.97925263 1.71167753 -0.00165505 0.00316978 0.00033994 -Sc 0.57310552 -0.31649597 2.02348664 0.00332153 0.00502092 -0.00203524 -4 -Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1848842 stress="-0.13453871796754158 1.841950482666786e-06 0.006003078702520036 1.841950482666786e-06 -0.249497110262664 -0.00011545288303335602 0.006003078702520036 -0.00011545288303335602 -0.18887675524743244" free_energy=-23.20423392 pbc="T T T" -Li 2.38324570 1.98327972 3.34014003 -0.00196968 -0.00304225 0.00392308 -S 2.38933038 4.27818678 0.38686942 0.00030319 -0.00514844 -0.00222778 -S 0.56551587 1.97925263 1.71167753 -0.00165505 0.00316978 0.00033994 -Sc 0.57310552 -0.31649597 2.02348664 0.00332153 0.00502092 -0.00203524 -16 -Lattice="3.58650093 0.30796105 -0.2068894 0.0 8.07174586 -2.0111804 0.0 0.0 10.58669192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.78090505 stress="-0.09371889919665966 -0.01645543220873842 0.010634998781527596 -0.01645543220873842 -0.15392407615888237 -0.006389475783817405 0.010634998781527596 -0.006389475783817405 -0.04707397084120528" free_energy=-78.87210245 pbc="T T T" -Sc 3.43985683 1.70395900 4.73553199 0.35893159 0.09435669 -3.21462449 -Sc 1.49437540 3.49154457 6.13359889 -2.44359072 3.75420931 -0.23349728 -Sc 0.59775017 6.10513624 7.27937636 2.06961563 3.43377579 -2.88335755 -Sc 0.00000000 0.67264546 -0.16759836 -1.93931863 -0.27630149 2.40059493 -Li 0.59775017 3.41455431 0.89197528 -0.62325356 1.06131798 0.19399228 -Li 3.28762586 6.33610703 1.83086335 -0.21212908 -0.33627825 -0.83469015 -Li 2.39100063 6.93176222 -1.81390993 -0.40064099 -0.70318001 2.13839061 -Li 2.39100063 3.56853484 3.43520356 -0.67501549 1.23155329 -0.99233978 -S 0.59775017 7.45042724 3.41528235 2.19575386 -3.15612656 0.00716825 -S 1.79325047 0.15398053 8.71879853 0.62776327 -2.87060082 -0.00024828 -S 2.68987570 4.93948918 7.49388762 -1.21665036 -2.87517719 1.83173552 -S 1.49437540 2.14625357 -0.58899902 2.27268844 3.69168021 -1.84136825 -S 2.09212553 1.52493495 6.60191243 0.24794089 -2.35397338 1.10646530 -S 1.49437540 0.12831711 3.44269335 -0.37746802 -0.24805075 1.59788878 -S 2.09212553 4.88816234 0.47057465 0.24016815 0.82945097 0.01604353 -S 3.28762586 2.30023410 1.95422926 -0.12479499 -1.27665578 0.70784656 -16 -Lattice="3.58650093 0.30796105 -0.2068894 0.0 8.07174586 -2.0111804 0.0 0.0 10.58669192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.27577088 stress="-0.0612956340424962 -0.011640965532680929 0.00047375824247203996 -0.011640965532680929 -0.10753946848504657 -0.012328637494496137 0.00047375824247203996 -0.012328637494496137 -0.03463479108332774" free_energy=-81.47476278 pbc="T T T" -Sc 3.45072181 1.69350545 4.64820200 0.03937479 -0.89334248 -1.49029396 -Sc 1.42535297 3.57048612 6.13313983 -1.49472632 0.39406236 0.21252681 -Sc 0.63460541 6.18882381 7.19425654 -0.61267701 0.72884468 -1.81954662 -Sc -0.03676716 0.68619036 -0.10237237 0.15584258 1.35320745 1.17171708 -Li 0.57704243 3.44675858 0.89830053 -0.58909600 0.70826240 0.16834656 -Li 3.28056609 6.32566056 1.80367772 -0.16436993 -0.20923714 -0.70485316 -Li 2.37987871 6.90542489 -1.74464906 -0.19213974 -1.01774179 1.89077658 -Li 2.36856793 3.60888172 3.40289906 -0.62018756 1.16113170 -0.96525183 -S 0.66318329 7.36641040 3.41160607 1.57633720 -1.57163900 -0.21973614 -S 1.81429347 0.06939488 8.72538515 1.03898791 -1.32625243 0.40359058 -S 2.67487878 4.87361287 7.54650941 0.53356696 -0.62262404 1.20065462 -S 1.54655927 2.24092489 -0.64341112 0.40343441 1.67858833 -1.22008694 -S 2.09475573 1.48734846 6.61749413 -0.09729075 0.47120596 -0.43908767 -S 1.48414516 0.11807044 3.49476367 0.00513892 -0.60105689 1.33561292 -S 2.09908370 4.91652767 0.47018152 0.04709033 0.75217839 -0.11010516 -S 3.28399604 2.25802150 1.97743748 -0.02928579 -1.00558752 0.58573632 +Lattice="4.00488717 -4.31611746 -2.74845927 0.0 5.88795305 -2.74845927 0.0 0.0 6.4978473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.665496826171875 pbc="T T T" +Li 1.82844710 1.29668227 -2.67085650 0.15166536 0.56100011 -0.23461501 +Li 3.33839929 -2.40448906 3.43755977 0.41488224 -0.06841610 -0.11921706 +Li 0.97455441 4.27837563 -0.20072156 -0.22161362 -0.07200175 0.14410149 +S 1.99408270 3.25686936 -3.22349046 -0.05738636 -1.00243390 -0.99500704 +S 2.99945936 1.46094930 1.12663918 -0.93044806 0.23807001 0.96567488 +S 0.18366665 1.52956878 2.60354578 0.92848200 -1.57205153 0.35835400 +S 1.26848513 0.88833275 -0.13583513 0.53488052 0.57167542 -0.92400336 +S 0.11346226 3.34999293 1.45027049 0.19104373 0.23311305 -1.17144990 +S 3.73225752 1.35980330 -1.82947834 -0.07542497 -0.04005580 -0.18541491 +Sc 0.02019693 3.66005570 4.38457874 32.81309509 5.81316471 17.75018692 +Sc 2.57057716 -0.91760735 0.89457483 -33.42757416 -5.46511173 -16.15653038 +Sc 1.81521535 -0.78673943 4.65998832 -0.32158703 0.80304796 0.56792259 +16 +Lattice="7.13718629 -3.1e-07 -3.1e-07 0.0 7.13718629 -3.1e-07 0.0 0.0 7.13718629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.90228271484375 pbc="T T T" +Sc 2.94298472 6.77811147 5.69774843 0.28546613 -1.44079649 -1.51360786 +Sc 1.78429657 5.94765514 1.18953074 0.65995711 -0.26295632 1.04612339 +Sc 4.75812422 1.78429637 4.75812393 0.01893148 0.05983174 -0.44602188 +Sc 6.54242079 4.16335836 1.18953061 -1.62254024 0.84987187 1.65660214 +S 6.54242079 2.97382736 6.54242038 -1.53261888 -1.92716074 -3.70802259 +S 1.78429657 4.16335857 6.54242053 1.60964239 1.60427773 0.91859204 +S 4.16335865 2.97382746 2.37906176 0.73343611 -0.18934794 -0.40746248 +S 2.37906207 5.35288961 3.56859281 1.66680646 0.22127530 0.47004950 +S 5.94765522 4.16335839 3.56859271 0.59525663 0.02910891 1.11225474 +S 3.56859314 -0.00000015 2.97382749 -0.56244814 -0.72287822 0.76011670 +S 5.35288972 0.59476527 -0.00000026 -1.56199455 -1.55187654 -1.67990768 +S 0.00000000 5.94765522 2.97382739 -1.39869106 1.02525103 -0.09175611 +Li 2.97382764 1.18953094 0.59476532 0.83814317 2.13426304 1.32615733 +Li 4.16335865 4.16335846 5.35288936 -0.47715628 0.96755761 0.36464351 +Li 0.00000000 0.59476550 5.35288969 0.55827993 -0.55801415 0.76027727 +Li 0.00000000 1.78429657 2.97382757 0.18952984 -0.23840615 -0.56803817 +16 +Lattice="7.13718629 -3.1e-07 -3.1e-07 0.0 7.13718629 -3.1e-07 0.0 0.0 7.13718629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.90228271484375 pbc="T T T" +Sc 2.94298472 6.77811147 5.69774843 0.28546613 -1.44079649 -1.51360786 +Sc 1.78429657 5.94765514 1.18953074 0.65995711 -0.26295632 1.04612339 +Sc 4.75812422 1.78429637 4.75812393 0.01893148 0.05983174 -0.44602188 +Sc 6.54242079 4.16335836 1.18953061 -1.62254024 0.84987187 1.65660214 +S 6.54242079 2.97382736 6.54242038 -1.53261888 -1.92716074 -3.70802259 +S 1.78429657 4.16335857 6.54242053 1.60964239 1.60427773 0.91859204 +S 4.16335865 2.97382746 2.37906176 0.73343611 -0.18934794 -0.40746248 +S 2.37906207 5.35288961 3.56859281 1.66680646 0.22127530 0.47004950 +S 5.94765522 4.16335839 3.56859271 0.59525663 0.02910891 1.11225474 +S 3.56859314 -0.00000015 2.97382749 -0.56244814 -0.72287822 0.76011670 +S 5.35288972 0.59476527 -0.00000026 -1.56199455 -1.55187654 -1.67990768 +S 0.00000000 5.94765522 2.97382739 -1.39869106 1.02525103 -0.09175611 +Li 2.97382764 1.18953094 0.59476532 0.83814317 2.13426304 1.32615733 +Li 4.16335865 4.16335846 5.35288936 -0.47715628 0.96755761 0.36464351 +Li 0.00000000 0.59476550 5.35288969 0.55827993 -0.55801415 0.76027727 +Li 0.00000000 1.78429657 2.97382757 0.18952984 -0.23840615 -0.56803817 +16 +Lattice="5.458573 -3.15150902 -2.8e-07 0.0 6.3030174 -2.8e-07 0.0 0.0 7.98943744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.14761352539062 pbc="T T T" +Sc 4.43747787 1.87547577 0.03219837 -1.48191833 1.18471575 -0.15039197 +Sc 0.45488107 3.41413439 5.99207789 1.29111958 -1.61625063 -0.67948824 +Sc 4.54881082 0.52525119 2.66314541 1.18130255 1.75098681 2.48062944 +Sc 0.00000000 0.52525143 1.99735934 -2.40947628 2.22664976 -0.66019619 +Li 4.09392975 -0.78787742 -0.00000028 -0.49238855 -1.05936587 -0.24387038 +Li 3.18416757 1.31312845 5.32629135 -0.90868533 0.38392675 -0.29213613 +Li 0.00000000 5.77776597 4.66050489 0.72364175 0.11715144 -0.44922692 +Li 0.90976218 0.52525141 7.32365092 1.31047916 0.27621803 -0.44870627 +S 3.18416757 -1.31312882 2.66314560 1.30358589 -3.58558202 0.42060098 +S 1.81952432 0.52525135 3.32893213 1.44449043 1.59947073 3.57003713 +S 2.72928650 0.52525127 1.33157270 -1.46538353 2.43711543 -4.61846399 +S 2.72928650 3.67675997 0.66578605 1.62927747 -1.79138291 -1.81292164 +S 4.54881082 -2.10100608 5.99207782 -0.29933426 -0.00938368 1.89165926 +S 1.81952432 3.67676005 3.99471842 -0.80666971 -1.38295627 2.42360353 +S 5.00369193 -1.31312893 3.99471839 0.56004667 -0.19433108 1.41874981 +S 0.90976218 4.72726297 1.99735908 -1.58008659 -0.33698249 -2.84987926 +16 +Lattice="5.458573 -3.15150902 -2.8e-07 0.0 6.3030174 -2.8e-07 0.0 0.0 7.98943744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.9083480834961 pbc="T T T" +Sc 4.32566599 2.24160325 7.68521497 -0.07241387 0.60056412 0.42611837 +Sc 0.45725560 3.08724096 5.91006378 -0.00541037 -0.42960829 0.29438999 +Sc 4.39075445 0.67502432 3.18739864 0.12094030 0.53275430 -0.47137994 +Sc 0.47381576 1.03861827 1.92479569 0.52019680 0.21414086 0.49349028 +Li 3.74556799 -0.72863930 7.16484215 -0.27314276 -0.06317422 0.03570175 +Li 2.83698573 1.69590410 5.55327863 -0.09022319 0.11196026 0.21443993 +Li 0.22197817 5.74654588 4.89406186 0.07685775 0.06945443 -0.36197570 +Li 1.67167548 5.21236545 7.81058513 0.39091772 -0.04474120 -0.26487771 +S 2.76617898 -0.99770520 2.70638941 -0.06157005 0.08523637 -0.07290041 +S 1.95379746 0.51772617 3.95083121 0.02116311 0.19700623 -0.07344860 +S 2.42461341 1.05086300 0.29428079 -0.24221355 -0.02676889 0.08431113 +S 3.59978801 4.17552225 0.90237638 0.06084514 -0.43801695 -0.57735628 +S 0.03691567 0.88176610 6.61300425 0.22973922 -0.00850942 -0.11243850 +S 1.35882310 3.32692027 3.84500632 -0.46219182 -0.55589056 -0.07291490 +S 4.33899790 -1.72829049 4.02138856 0.73571426 -0.01853037 0.61104798 +S 0.31169680 4.83146442 1.47889520 -0.94920897 -0.22587658 -0.15220742 +4 +Lattice="3.73110851 -1.6e-07 -1.6e-07 0.0 3.73110851 -1.6e-07 0.0 0.0 3.63436205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.356224060058594 pbc="T T T" +Li 2.88176162 1.26342004 2.76692946 -3.18154383 4.55394173 3.35221076 +S 1.74900868 3.33540113 1.93794266 18.51670456 6.24300241 10.78643990 +S 0.83453062 2.25522727 1.40718484 -4.92959595 -15.40086079 -7.09390116 +Sc 0.00000000 0.37311085 1.45374484 -10.40556431 4.60391760 -7.04475212 +4 +Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.935571670532227 pbc="T T T" +Sc 0.36223139 0.14536222 0.36522235 2.06071138 6.04488611 -2.84164333 +Li 0.74712903 2.34115008 2.82612054 -0.86556756 -0.90064752 -1.68159747 +S 1.47398222 0.21908818 2.37736932 0.06425205 0.16535366 1.08680618 +S 2.74625148 2.93368731 -1.88724835 -1.25939476 -5.30959129 3.43643498 +4 +Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.25630760192871 pbc="T T T" +Sc 0.75991079 0.18531198 0.15858302 0.02915341 0.27408543 0.15542771 +Li 0.38100129 2.34623491 2.34307252 -0.10037133 -0.09816808 -0.00284690 +S 1.48001403 0.23056251 2.65173839 -0.12111005 0.18307441 -0.21829700 +S 2.70866802 2.87717835 -1.47193001 0.19232805 -0.35899159 0.06571616 +4 +Lattice="3.05139053 0.38352327 -1.53941686 0.0 4.31419394 -1.23458189 0.0 0.0 5.01684082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.25630760192871 pbc="T T T" +Sc 0.75991079 0.18531198 0.15858302 0.02915341 0.27408543 0.15542771 +Li 0.38100129 2.34623491 2.34307252 -0.10037133 -0.09816808 -0.00284690 +S 1.48001403 0.23056251 2.65173839 -0.12111005 0.18307441 -0.21829700 +S 2.70866802 2.87717835 -1.47193001 0.19232805 -0.35899159 0.06571616 +4 +Lattice="3.03362167 -1.6e-07 -0.63194685 0.0 5.89695908 -2.6e-07 0.0 0.0 4.10342593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42396354675293 pbc="T T T" +Sc 1.41517944 0.04832668 0.63235742 0.58282799 2.11447954 -1.97276068 +Li 2.53702824 2.56801462 1.96842084 0.10062467 -0.71400058 0.13767485 +S 2.71925917 5.31293337 2.55148949 0.53180039 2.40090704 2.54318786 +S 0.91008650 4.12787143 1.83095459 -1.21525288 -3.80138588 -0.70810163 +4 +Lattice="3.03362167 -1.6e-07 -0.63194685 0.0 5.89695908 -2.6e-07 0.0 0.0 4.10342593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.473695755004883 pbc="T T T" +Sc 1.84437108 -0.50926626 0.64525856 0.12020743 0.41841105 -0.14613777 +Li 2.28223105 2.72575051 2.57473070 -0.03837857 0.00646193 0.01020047 +S 3.06140731 6.33423736 2.62179793 -0.07428032 0.02849077 0.04229793 +S 0.39354394 3.50642455 1.14143513 -0.00754857 -0.45336381 0.09363931 +4 +Lattice="3.32037304 0.27746404 -0.48107417 0.50996678 6.26319134 -0.00856237 0.07916155 0.00258674 3.69205637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.93071937561035 pbc="T T T" +Sc 2.39438780 5.83976849 0.66406058 -0.18281934 0.14654289 0.03005033 +Li 2.91745167 3.10350936 2.39569536 -0.04922538 0.05544057 0.00050514 +S -0.02991877 0.43043666 2.91797166 0.11785953 0.17458403 -0.06682241 +S 0.90378453 3.85360942 0.98771999 0.11418512 -0.37656766 0.03626695 +4 +Lattice="2.71656993 -1.56841259 -1.4e-07 0.0 3.13682487 -1.4e-07 0.0 0.0 8.80650278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.405104637145996 pbc="T T T" +Sc 1.35190298 1.28206303 2.00013116 -1.69627047 1.24927819 -1.34857130 +Li 2.59654771 1.33900278 4.34820221 1.59900665 1.62268603 2.07284307 +S 1.79376316 -0.16623248 3.64913959 0.27034068 -2.33788800 -5.09026814 +S 0.81497098 1.41157124 5.28390172 -0.17307699 -0.53407604 4.36599684 +4 +Lattice="2.71656993 -1.56841259 -1.4e-07 0.0 3.13682487 -1.4e-07 0.0 0.0 8.80650278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.797988891601562 pbc="T T T" +Sc 0.97020111 1.35778805 0.90071567 -0.01892602 0.00278878 -0.40490007 +Li 2.74628798 1.35809496 4.66303159 0.01483993 0.00027456 0.09837662 +S 1.87050952 -0.20901461 2.67802381 0.01383591 -0.00370610 -0.12127370 +S 0.97018622 1.35953614 7.03960371 -0.00975019 0.00064272 0.42779720 +4 +Lattice="3.3734677 -1.9453969 -0.00515317 0.00098199 3.89247232 0.00321817 -0.00045228 0.00393487 6.68246743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.355939865112305 pbc="T T T" +Sc 1.20157797 1.68371412 0.61752363 0.00510544 0.00060722 0.33949116 +Li 0.05755737 3.63963846 4.33764251 -0.00042197 0.00040250 -0.07192671 +S 2.32821252 -0.26373760 1.65497217 -0.00482972 0.00006317 0.16923112 +S 1.18358251 1.69244070 4.98609613 0.00014623 -0.00107290 -0.43679556 +4 +Lattice="3.46503868 -1.5e-07 -1.5e-07 0.0 3.46503868 -1.5e-07 0.0 0.0 5.61835023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.553815841674805 pbc="T T T" +Sc 1.55344146 0.76911215 2.83597550 0.87031865 -5.03212643 12.32840729 +Li 3.10862307 2.24066391 3.29701314 0.27247509 -1.38632607 3.57500792 +S 3.27431266 0.39932169 2.31552569 0.28224325 0.44370699 -8.00430107 +S 1.38601547 2.42552712 2.24734026 -1.42503643 5.97474289 -7.89911366 +4 +Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.456932067871094 pbc="T T T" +Sc 3.29418726 0.84167268 -1.25704857 1.55637288 0.33479211 -2.41130996 +Li 1.37800258 1.53806568 2.22416431 -0.08964550 1.46608746 -0.82861727 +S 3.59275967 -1.76190181 1.89709082 0.30428547 -0.65527010 2.53267097 +S 3.24155206 -1.03181438 -0.28353152 -1.77101290 -1.14560890 0.70725656 +4 +Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.922691345214844 pbc="T T T" +Sc 3.72470158 0.88516657 -1.61783616 0.13445017 -0.13009223 -0.08611884 +Li 1.25800249 1.66525614 2.00030090 0.09815778 -0.09331390 -0.17836972 +S 3.93508925 -2.10000653 2.05502396 -0.12823209 0.28699571 0.36496806 +S 2.58870826 -0.86439401 0.14318635 -0.10437586 -0.06358974 -0.10047922 +4 +Lattice="3.60172451 -2.09386934 -1.47867381 0.0 4.16613829 -1.47867381 0.0 0.0 4.42076741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.922691345214844 pbc="T T T" +Sc 3.72470158 0.88516657 -1.61783616 0.13445017 -0.13009223 -0.08611884 +Li 1.25800249 1.66525614 2.00030090 0.09815778 -0.09331390 -0.17836972 +S 3.93508925 -2.10000653 2.05502396 -0.12823209 0.28699571 0.36496806 +S 2.58870826 -0.86439401 0.14318635 -0.10437586 -0.06358974 -0.10047922 +4 +Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.265687942504883 pbc="T T T" +Li 1.55502202 0.89474638 1.36681072 0.21275002 0.56158519 -1.84941351 +S 0.87945450 2.82702822 1.60368106 4.99530888 -2.85893607 -1.62542844 +S 2.66647637 2.66117959 2.13905147 -4.14682198 4.06381226 0.37375683 +Sc 3.34722442 0.84713456 2.14812440 -1.06123364 -1.76646137 3.10108471 +4 +Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.72639274597168 pbc="T T T" +Li 1.31835261 0.90091123 1.58837535 -0.91425031 0.77003956 -0.05901759 +S 1.04257576 2.82208691 1.74244774 3.32254076 -0.07123214 0.51321054 +S 2.90688827 2.73704468 2.04378994 -2.81752348 -1.34117603 -0.64281702 +Sc 3.18036067 0.77004593 1.88305463 0.40923268 0.64237076 0.18862414 +4 +Lattice="3.71913824 0.50180458 0.66866685 0.0 3.95510441 0.42305156 0.0 0.0 3.76004769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.72639274597168 pbc="T T T" +Li 1.31835261 0.90091123 1.58837535 -0.91425031 0.77003956 -0.05901759 +S 1.04257576 2.82208691 1.74244774 3.32254076 -0.07123214 0.51321054 +S 2.90688827 2.73704468 2.04378994 -2.81752348 -1.34117603 -0.64281702 +Sc 3.18036067 0.77004593 1.88305463 0.40923268 0.64237076 0.18862414 +16 +Lattice="7.21928122 -3.2e-07 -3.2e-07 0.0 7.21928122 -3.2e-07 0.0 0.0 6.48092739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0639877319336 pbc="T T T" +Sc 2.14225485 6.01168503 5.98526985 0.93810660 0.80328029 0.13645138 +Sc 1.20321356 4.21124730 3.78054072 -0.14201142 -0.01078516 2.54620099 +Sc 0.00000000 0.60160674 0.54007723 -0.02979529 1.70574343 -0.74980247 +Sc 6.01606766 3.60964034 2.16030868 0.24682027 -2.09678578 -3.48852420 +S 5.41446092 2.40642681 -0.00000035 1.15233266 -0.07674834 -0.39396212 +S 2.40642705 3.60964050 5.94084986 -1.14559937 0.62901729 0.42573845 +S 3.60964061 1.20321340 5.40077259 -0.32402259 -1.02348542 0.31983447 +S 5.41446092 1.20321332 2.16030882 -0.71090150 -0.32355511 0.74410760 +S 3.00803387 6.01606753 3.78054056 -3.88477516 -0.32554334 -0.23065364 +S 4.81285417 5.41446070 2.70038598 -0.02606130 -0.09694099 -2.87499094 +S 6.01606766 4.21124709 4.32061783 0.96961099 -0.13100433 2.66864443 +S 4.81285417 -0.00000021 3.78054074 1.83865297 2.08833528 2.13769889 +Li 0.60160674 5.41446089 1.62023158 -0.06363933 0.67389357 -0.24669901 +Li 1.20321356 3.00803381 1.62023166 1.52656972 -0.93812907 -1.67411256 +Li 4.81285417 6.61767426 0.54007675 -0.58154100 -0.15660471 -0.12258319 +Li 3.60964061 3.00803371 3.24046340 0.23625492 -0.72068727 0.80265176 +16 +Lattice="7.21928122 -3.2e-07 -3.2e-07 0.0 7.21928122 -3.2e-07 0.0 0.0 6.48092739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0639877319336 pbc="T T T" +Sc 2.14225485 6.01168503 5.98526985 0.93810660 0.80328029 0.13645138 +Sc 1.20321356 4.21124730 3.78054072 -0.14201142 -0.01078516 2.54620099 +Sc 0.00000000 0.60160674 0.54007723 -0.02979529 1.70574343 -0.74980247 +Sc 6.01606766 3.60964034 2.16030868 0.24682027 -2.09678578 -3.48852420 +S 5.41446092 2.40642681 -0.00000035 1.15233266 -0.07674834 -0.39396212 +S 2.40642705 3.60964050 5.94084986 -1.14559937 0.62901729 0.42573845 +S 3.60964061 1.20321340 5.40077259 -0.32402259 -1.02348542 0.31983447 +S 5.41446092 1.20321332 2.16030882 -0.71090150 -0.32355511 0.74410760 +S 3.00803387 6.01606753 3.78054056 -3.88477516 -0.32554334 -0.23065364 +S 4.81285417 5.41446070 2.70038598 -0.02606130 -0.09694099 -2.87499094 +S 6.01606766 4.21124709 4.32061783 0.96961099 -0.13100433 2.66864443 +S 4.81285417 -0.00000021 3.78054074 1.83865297 2.08833528 2.13769889 +Li 0.60160674 5.41446089 1.62023158 -0.06363933 0.67389357 -0.24669901 +Li 1.20321356 3.00803381 1.62023166 1.52656972 -0.93812907 -1.67411256 +Li 4.81285417 6.61767426 0.54007675 -0.58154100 -0.15660471 -0.12258319 +Li 3.60964061 3.00803371 3.24046340 0.23625492 -0.72068727 0.80265176 +4 +Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.390494346618652 pbc="T T T" +Li 0.26223045 2.70919033 2.06615538 1.71287119 4.98558140 -0.15047255 +S 0.33405625 0.98235272 2.29695767 2.87017846 -2.75461245 5.69982815 +S 2.31563838 0.34272243 1.44139874 -0.81019795 -1.63864827 -8.89592743 +Sc 2.20509533 2.20509542 1.83757962 -3.77285361 -0.59231919 3.34657121 +4 +Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.208648681640625 pbc="T T T" +Li 0.36045554 2.47851189 1.91043920 0.00065198 0.00084914 0.00085858 +S 0.36045878 0.64096750 1.91053788 0.00029713 -0.00150284 -0.00088823 +S 2.19804605 0.64116632 1.91058400 0.00059256 -0.00218318 -0.00311393 +Sc 2.19806005 2.47871519 1.91053034 -0.00154252 0.00283553 0.00314359 +4 +Lattice="3.67515889 -1.6e-07 -1.6e-07 0.0 3.67515889 -1.6e-07 0.0 0.0 3.67515889" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.208648681640625 pbc="T T T" +Li 0.36045554 2.47851189 1.91043920 0.00065198 0.00084914 0.00085858 +S 0.36045878 0.64096750 1.91053788 0.00029713 -0.00150284 -0.00088823 +S 2.19804605 0.64116632 1.91058400 0.00059256 -0.00218318 -0.00311393 +Sc 2.19806005 2.47871519 1.91053034 -0.00154252 0.00283553 0.00314359 +4 +Lattice="3.47540953 -1.5e-07 -1.5e-07 0.0 3.47540953 -1.5e-07 0.0 0.0 4.10702952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.910787582397461 pbc="T T T" +Li 2.16155751 1.80389246 0.33165864 -1.77194858 -0.13543262 -2.42498803 +S 0.63215597 1.37835636 2.46353693 -2.77674031 -10.63424206 7.75452662 +S 0.99435119 2.78653633 2.12069279 10.74392319 6.39309502 -0.81744146 +Sc 2.78032762 0.00000012 1.64281193 -6.19523382 4.37657785 -4.51209593 +4 +Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.190657615661621 pbc="T T T" +Li 3.13418225 2.59035450 1.42488279 1.77249920 -2.05657649 -4.75520468 +S 3.37543422 0.70810248 2.13490768 -7.52842379 1.44039822 5.90806723 +S 1.10572758 0.95191630 1.42744750 3.99670696 9.75683022 -12.02752304 +Sc 1.46942192 2.93884389 2.20413306 1.75921941 -9.14065266 10.87466145 +4 +Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.388811111450195 pbc="T T T" +Li 3.18992756 2.71515819 0.87942014 -0.00255021 0.00293363 0.00182812 +S 3.18934406 0.40718498 2.71652136 0.00488125 1.59839487 -0.00437316 +S 1.35256019 1.35090927 0.87924601 0.00180128 -1.59801364 0.00618010 +Sc 1.35293416 2.71596473 2.71618352 -0.00413235 -0.00331472 -0.00363510 +4 +Lattice="3.6735548 -1.6e-07 -1.6e-07 0.0 3.6735548 -1.6e-07 0.0 0.0 3.6735548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.388811111450195 pbc="T T T" +Li 3.18992756 2.71515819 0.87942014 -0.00255021 0.00293363 0.00182812 +S 3.18934406 0.40718498 2.71652136 0.00488125 1.59839487 -0.00437316 +S 1.35256019 1.35090927 0.87924601 0.00180128 -1.59801364 0.00618010 +Sc 1.35293416 2.71596473 2.71618352 -0.00413235 -0.00331472 -0.00363510 +16 +Lattice="6.66247841 -2.9e-07 -2.9e-07 0.0 5.89502123 -2.6e-07 0.0 0.0 9.48585543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.63813781738281 pbc="T T T" +Sc 1.64390672 2.29971910 4.99481504 -1.35619581 -0.63413984 0.21154910 +Sc 1.66561960 4.42126585 7.11439131 -0.52848065 2.06537819 2.07601833 +Sc 3.33123921 3.93001403 3.16195146 -0.31152093 2.80853891 0.07841149 +Sc 2.77603269 1.47375519 2.37146367 -0.03629562 -2.76549578 -2.13794827 +S 2.77603269 1.47375519 -0.00000019 -1.41879296 -0.73701781 -0.22581106 +S 0.55520651 0.49125173 8.69536746 -0.29160216 -1.87355125 -0.27578515 +S 4.99685881 2.45625865 8.69536718 0.91521555 -0.09065461 -1.51037431 +S 4.99685881 0.49125153 7.90487925 1.03060746 0.33870494 0.25806531 +S 0.00000000 0.00000000 5.53341564 1.45392931 0.19226615 -0.42689028 +S 4.99685881 5.40376926 2.37146340 -0.61955023 1.84205437 0.96100521 +S 0.55520651 3.93001415 -0.00000020 0.65546262 1.02913463 -1.18287170 +S 3.88644572 3.43876220 0.79048760 -0.76756209 -0.07912445 0.29591385 +Li 2.77603269 -0.00000012 4.74292759 -0.03086045 -0.81351721 1.02458811 +Li 6.10727190 2.94751035 6.32390326 -1.39877582 -0.12220395 0.99967128 +Li 5.55206532 2.45625862 2.37146351 1.43948305 -0.16061056 -0.92748845 +Li 4.44165230 1.96500686 4.74292744 1.26493859 -0.99976122 0.78194678 +16 +Lattice="6.66247841 -2.9e-07 -2.9e-07 0.0 5.89502123 -2.6e-07 0.0 0.0 9.48585543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.63813781738281 pbc="T T T" +Sc 1.64390672 2.29971910 4.99481504 -1.35619581 -0.63413984 0.21154910 +Sc 1.66561960 4.42126585 7.11439131 -0.52848065 2.06537819 2.07601833 +Sc 3.33123921 3.93001403 3.16195146 -0.31152093 2.80853891 0.07841149 +Sc 2.77603269 1.47375519 2.37146367 -0.03629562 -2.76549578 -2.13794827 +S 2.77603269 1.47375519 -0.00000019 -1.41879296 -0.73701781 -0.22581106 +S 0.55520651 0.49125173 8.69536746 -0.29160216 -1.87355125 -0.27578515 +S 4.99685881 2.45625865 8.69536718 0.91521555 -0.09065461 -1.51037431 +S 4.99685881 0.49125153 7.90487925 1.03060746 0.33870494 0.25806531 +S 0.00000000 0.00000000 5.53341564 1.45392931 0.19226615 -0.42689028 +S 4.99685881 5.40376926 2.37146340 -0.61955023 1.84205437 0.96100521 +S 0.55520651 3.93001415 -0.00000020 0.65546262 1.02913463 -1.18287170 +S 3.88644572 3.43876220 0.79048760 -0.76756209 -0.07912445 0.29591385 +Li 2.77603269 -0.00000012 4.74292759 -0.03086045 -0.81351721 1.02458811 +Li 6.10727190 2.94751035 6.32390326 -1.39877582 -0.12220395 0.99967128 +Li 5.55206532 2.45625862 2.37146351 1.43948305 -0.16061056 -0.92748845 +Li 4.44165230 1.96500686 4.74292744 1.26493859 -0.99976122 0.78194678 +4 +Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.323833465576172 pbc="T T T" +Li 3.05928700 2.29199070 0.43587449 -0.13432445 0.55901361 0.55504602 +S 2.67455944 0.92930889 2.45101111 -12.88739109 2.18592334 8.04614258 +S 0.83284819 2.03992874 2.00017413 13.34833050 -3.46108246 -10.44704723 +Sc 1.55374942 0.32481711 -0.28604385 -0.32661551 0.71614528 1.84585822 +4 +Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.42677116394043 pbc="T T T" +Li 3.20847892 2.78742284 0.76458322 0.02371696 0.02957232 0.05646689 +S 2.38508271 1.07695259 2.96401194 0.02965859 0.32226196 0.24855262 +S 0.92183515 2.05627114 0.77387390 -0.14912538 -0.29903150 -0.35014385 +Sc 1.60504727 -0.33460117 0.09854683 0.09574970 -0.05280258 0.04512439 +4 +Lattice="3.10749885 -1.40071085 -0.23003681 0.0 3.75538298 -1.54066176 0.0 0.0 4.75474231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.42677116394043 pbc="T T T" +Li 3.20847892 2.78742284 0.76458322 0.02371696 0.02957232 0.05646689 +S 2.38508271 1.07695259 2.96401194 0.02965859 0.32226196 0.24855262 +S 0.92183515 2.05627114 0.77387390 -0.14912538 -0.29903150 -0.35014385 +Sc 1.60504727 -0.33460117 0.09854683 0.09574970 -0.05280258 0.04512439 +4 +Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.558234214782715 pbc="T T T" +Li 1.15106223 3.89928891 -0.54415651 1.07896936 -4.16651535 2.55399680 +S 1.37572918 1.88081267 1.35356120 -4.04620552 1.95075703 -1.85006988 +S 1.09358584 0.16504349 2.10088794 2.13656473 6.11717701 7.81514788 +Sc 0.64452629 5.41928157 -1.34909087 0.83067203 -3.90141702 -8.51907539 +4 +Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.431543350219727 pbc="T T T" +Li 0.90529202 2.76982722 -0.70129351 0.00274511 0.11310355 0.47444418 +S 1.77691403 2.13510566 1.03251993 -0.79728812 -1.14477944 0.15154457 +S 0.72690495 0.50632210 2.85261473 0.99493062 -0.05266237 -0.33349317 +Sc 0.85579253 5.95317166 -1.62263944 -0.20038754 1.08433712 -0.29249549 +4 +Lattice="2.14842096 -2.04102854 -1.08664237 0.0 6.86710425 -2.66434727 0.0 0.0 3.54012668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.431543350219727 pbc="T T T" +Li 0.90529202 2.76982722 -0.70129351 0.00274511 0.11310355 0.47444418 +S 1.77691403 2.13510566 1.03251993 -0.79728812 -1.14477944 0.15154457 +S 0.72690495 0.50632210 2.85261473 0.99493062 -0.05266237 -0.33349317 +Sc 0.85579253 5.95317166 -1.62263944 -0.20038754 1.08433712 -0.29249549 +4 +Lattice="3.9673485 -1.7e-07 -1.7e-07 0.0 3.73056732 -1.6e-07 0.0 0.0 5.03773432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.559931755065918 pbc="T T T" +Sc 0.66353511 0.98496469 1.22505455 3.01066089 0.25688982 -10.89271355 +Li 2.02135232 2.40757984 2.51434661 -2.03597164 -0.08098596 0.85633528 +S 3.68588504 3.28529079 2.48849381 -0.15146303 -2.77155876 -0.40664434 +S 0.00000000 1.49222693 3.02264068 -0.82322776 2.59565544 10.44302368 +4 +Lattice="3.9673485 -1.7e-07 -1.7e-07 0.0 3.73056732 -1.6e-07 0.0 0.0 5.03773432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.779565811157227 pbc="T T T" +Sc 0.44447697 0.64362320 0.42501959 0.50951707 -0.00050762 0.00137649 +Li 1.97892232 2.50811285 2.93859553 0.03362759 -0.01444739 -0.00895131 +S 3.95468103 3.46874482 2.57241967 -0.28165102 1.01700568 -3.64897203 +S -0.00730786 1.54958142 3.31450086 -0.26149374 -1.00205112 3.65654612 +4 +Lattice="3.93235145 0.00202206 0.00156883 -0.00331551 6.60850615 0.17077057 -0.00038319 -0.09356704 3.62167637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.020679473876953 pbc="T T T" +Sc 0.10342548 1.13218777 0.33475390 -0.00019889 0.00001099 0.00019225 +Li 2.06776293 4.39074772 2.22859765 -0.00010549 -0.00000797 0.00040654 +S 0.10041917 6.01115618 2.27282675 0.00020640 -0.16579637 -0.00443211 +S 0.10265043 2.76816214 2.18906598 0.00009799 0.16579336 0.00383326 +4 +Lattice="4.84576998 -2.1e-07 -2.1e-07 0.0 5.09112872 -2.2e-07 0.0 0.0 3.16764607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66368293762207 pbc="T T T" +Sc 1.86804903 1.28377624 2.60336080 -4.91870356 -2.44763231 4.00682354 +Li 3.73464403 4.56437146 1.38542806 0.81021321 -0.11998391 -0.18585759 +S 2.97771373 2.29330074 1.24522571 5.95416546 1.03009295 -4.18954277 +S 1.45373099 4.07290301 1.90058788 -1.84567547 1.53752327 0.36857671 +4 +Lattice="4.84576998 -2.1e-07 -2.1e-07 0.0 5.09112872 -2.2e-07 0.0 0.0 3.16764607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.070966720581055 pbc="T T T" +Sc 1.62823856 1.78070692 2.66656695 -0.41722232 0.00041219 -0.26020053 +Li 3.66824414 4.32634267 1.16963925 0.02413948 0.00002971 0.00819467 +S 3.54693519 1.78086807 1.02876952 0.24770182 0.00003451 0.05596566 +S 1.19071990 4.32643380 2.26962666 0.14538091 -0.00047636 0.19604021 +4 +Lattice="3.73205334 5.72e-06 0.01484318 -6.22e-06 5.04836775 9.42e-06 -0.01455394 -7.7e-06 3.66180454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.215255737304688 pbc="T T T" +Sc 0.98729779 1.76584343 2.98068843 0.00006808 -0.00000025 0.00081886 +Li 2.85990532 4.29003502 1.15869283 0.00016822 -0.00000094 -0.00009875 +S 2.86063269 1.76585060 1.15724105 -0.00006941 0.00000098 0.00059426 +S 0.98733318 4.29002766 2.98175040 -0.00016692 0.00000014 -0.00131433 +4 +Lattice="3.91847305 -1.97968444 1.23920908 0.0 3.90695202 0.23709186 0.0 0.0 4.78670934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.771793365478516 pbc="T T T" +Sc 3.45469504 1.40763025 2.47351581 -0.14976971 -1.92900336 3.02098131 +Li 1.64446045 -0.22682746 2.67165935 -0.07919186 -2.76464987 1.06032073 +S 0.27121300 1.07901860 2.84857844 -0.92048168 2.10368872 1.73602247 +S 3.52662575 -0.56245519 1.93037492 1.14944303 2.58996296 -5.81732321 +4 +Lattice="3.91847305 -1.97968444 1.23920908 0.0 3.90695202 0.23709186 0.0 0.0 4.78670934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.217267990112305 pbc="T T T" +Sc 4.40250310 0.89075192 2.94077962 0.04017320 0.02831738 0.39136848 +Li 1.58063131 0.88927780 3.15755785 -0.27925676 0.03013992 0.16591227 +S 2.48132282 -1.07339800 3.59730367 0.46963015 0.01049395 -0.82177830 +S 0.43253696 0.99073449 0.22848736 -0.23054673 -0.06895138 0.26449764 +4 +Lattice="4.16851373 -1.8e-07 -1.8e-07 0.0 3.95247697 -1.7e-07 0.0 0.0 4.78142422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.48891258239746 pbc="T T T" +Sc 3.37563328 3.58377199 4.31535961 1.20039606 2.78024554 4.95960903 +Li 0.50222241 1.68416113 1.91794372 2.11327505 -0.20411418 -1.24533939 +S 2.48401758 0.12262316 2.26925407 -2.57671547 -0.19592467 -5.19940376 +S 2.91795961 1.97623860 2.86885475 -0.73695564 -2.38020658 1.48513365 +4 +Lattice="4.16851373 -1.8e-07 -1.8e-07 0.0 3.95247697 -1.7e-07 0.0 0.0 4.78142422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.839433670043945 pbc="T T T" +Sc 2.81165451 3.64630431 4.59428445 -0.05715767 1.06775093 -0.03303561 +Li 0.76564863 1.40990482 1.84477373 -0.00983471 0.18236715 -0.33418766 +S 2.85419882 0.16125062 2.15183336 0.05928303 -0.62672573 -1.52973533 +S 2.84833088 2.14933511 2.78052056 0.00770934 -0.62339258 1.89695823 +4 +Lattice="3.85777721 0.00136095 -0.00088364 0.00502507 6.57921794 -0.09954823 -0.00047911 0.15794781 3.95810949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.09992027282715 pbc="T T T" +Sc 2.63298123 5.84085784 3.23142990 0.00062415 0.15048586 0.08977826 +Li 0.70267493 2.73717551 1.53619962 -0.00147241 -0.00820273 -0.02721649 +S 2.62757345 0.52534694 1.31256026 -0.00119771 0.12069818 -0.00201660 +S 2.63307651 3.53791569 3.14566698 0.00204597 -0.26298109 -0.06054519 +16 +Lattice="6.69863999 1.60775934 2.20172729 0.0 6.88888001 2.20172729 0.0 0.0 7.23216916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.07742309570312 pbc="T T T" +Sc 6.30636167 5.35391901 5.35410724 -1.22806382 0.41997582 4.08304691 +Sc 0.00000000 4.01851332 6.10578704 0.54523957 -0.09586233 -0.02304828 +Sc 5.02397999 3.50211282 7.20665069 0.24864280 -3.29102373 -0.61310244 +Sc 4.46576002 4.51627957 3.17136258 -2.50698090 1.62276113 2.21714401 +S 2.79110002 0.66989973 4.53347096 0.57306063 1.41475368 -0.53079283 +S 3.34932000 1.37795298 7.31114852 0.69209945 -0.19199598 -0.89851761 +S 1.67466000 0.40193984 2.35847411 -0.79828596 -0.15206146 0.54304898 +S 1.67466000 6.71674653 8.59548945 -0.04894312 1.06744993 0.37008446 +S 1.67466000 5.56859984 6.42049261 0.19799055 -1.33877063 -0.74292409 +S 1.67466000 4.42045315 2.43745347 2.72830176 1.81409025 1.82235539 +S 0.00000000 3.44444001 1.10086365 0.86984718 -1.91111934 -4.32320976 +S 3.34932000 3.10017298 1.83477273 0.06727287 -1.00451124 -0.56176174 +Li 3.90753997 5.53044631 8.17628598 -2.13041520 2.03211474 -0.95278072 +Li 5.58219997 7.65460614 6.86642660 -0.56527722 1.27115166 0.34632683 +Li 6.14042001 2.62192609 2.98788532 1.64717698 -1.09077263 -0.43120915 +Li 2.79110002 3.54026642 5.45085734 -0.29166502 -0.56618053 -0.30466071 +16 +Lattice="6.69863999 1.60775934 2.20172729 0.0 6.88888001 2.20172729 0.0 0.0 7.23216916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.07742309570312 pbc="T T T" +Sc 6.30636167 5.35391901 5.35410724 -1.22806382 0.41997582 4.08304691 +Sc 0.00000000 4.01851332 6.10578704 0.54523957 -0.09586233 -0.02304828 +Sc 5.02397999 3.50211282 7.20665069 0.24864280 -3.29102373 -0.61310244 +Sc 4.46576002 4.51627957 3.17136258 -2.50698090 1.62276113 2.21714401 +S 2.79110002 0.66989973 4.53347096 0.57306063 1.41475368 -0.53079283 +S 3.34932000 1.37795298 7.31114852 0.69209945 -0.19199598 -0.89851761 +S 1.67466000 0.40193984 2.35847411 -0.79828596 -0.15206146 0.54304898 +S 1.67466000 6.71674653 8.59548945 -0.04894312 1.06744993 0.37008446 +S 1.67466000 5.56859984 6.42049261 0.19799055 -1.33877063 -0.74292409 +S 1.67466000 4.42045315 2.43745347 2.72830176 1.81409025 1.82235539 +S 0.00000000 3.44444001 1.10086365 0.86984718 -1.91111934 -4.32320976 +S 3.34932000 3.10017298 1.83477273 0.06727287 -1.00451124 -0.56176174 +Li 3.90753997 5.53044631 8.17628598 -2.13041520 2.03211474 -0.95278072 +Li 5.58219997 7.65460614 6.86642660 -0.56527722 1.27115166 0.34632683 +Li 6.14042001 2.62192609 2.98788532 1.64717698 -1.09077263 -0.43120915 +Li 2.79110002 3.54026642 5.45085734 -0.29166502 -0.56618053 -0.30466071 +16 +Lattice="6.86882455 1.49377545 2.28357429 -0.46614495 8.05512026 2.33001416 -0.07220626 0.01751322 7.68045006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.97735595703125 pbc="T T T" +Sc 6.37513280 5.59929760 5.49756776 -0.42802042 0.06055064 -0.18879557 +Sc -0.38468430 5.14219954 6.91312491 -0.26202473 0.29456437 -0.05820003 +Sc 5.12805951 3.95691796 7.87854738 0.34449700 -0.37604690 0.00277987 +Sc 3.83103559 4.70967274 3.31990930 -0.00338514 -0.04708432 0.18243317 +S 3.08645976 0.52245631 4.97148845 -0.16901541 0.53716391 0.33682004 +S 3.16567085 1.39958218 7.20505660 0.24252006 0.30195549 -0.13677329 +S 1.69149974 0.22183877 1.94403143 -0.23424159 -0.64098787 0.94537646 +S 1.41954204 7.76918756 8.83615619 -0.54242474 1.38136840 -0.40444425 +S 1.38859680 6.40801599 6.23771914 -0.01717496 -0.49936122 -0.86107570 +S 1.51147016 5.18684838 3.45906174 0.21677539 -0.16487959 0.20205981 +S -0.54781196 3.30623384 0.77391063 0.28552806 -0.01031792 0.06149074 +S 3.32746787 3.39882885 1.44043232 -0.22822405 -0.02831347 -0.05439445 +Li 3.52915000 7.12170461 9.00460629 0.57257426 -0.62143975 0.38087642 +Li 5.10243871 8.53937858 7.25361345 0.39277351 0.31606090 -0.20627652 +Li 6.79276475 2.72274705 3.61853790 -0.19554105 -0.20290355 -0.23409779 +Li 2.39141574 4.21235339 6.04016353 0.02538393 -0.30032879 0.03222125 +16 +Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.28369140625 pbc="T T T" +Sc 0.41499887 7.10308063 6.08905031 1.76826704 0.25262493 -0.35403290 +Sc 1.32754224 4.94949177 4.21775101 1.79333127 -1.68012130 -0.74938977 +Sc 0.00000000 0.00000000 5.56513377 0.03854056 0.32680660 1.53433585 +Sc 0.00000000 2.33925127 0.57782704 0.22316195 1.38087535 -1.57223082 +S 1.99131338 8.20398805 1.74912088 -1.29332232 -0.14613508 0.33896410 +S 0.00000000 0.00000000 0.00000000 1.25353265 -1.65330160 0.84346032 +S 1.99131338 1.18623425 6.37579271 -0.56783867 -0.02014270 -0.61778367 +S 0.00000000 2.33925127 7.73299907 -0.27215445 0.37725264 -1.40697658 +S 0.33188555 4.74624984 9.87136949 0.36493206 1.36958563 -0.90312004 +S 0.00000000 3.89875214 2.55308333 -0.62905931 -0.93974042 1.08668971 +S 3.31885561 6.13572602 5.02840995 -1.44556868 -3.19029045 -0.81412923 +S 2.32319892 8.27173536 6.48974069 -1.38354480 3.23204088 2.45696497 +Li 1.65942783 7.35649036 8.74117878 1.09395134 -0.80850804 1.43733454 +Li 3.65074120 3.08447168 4.22847903 0.17451468 1.64556682 0.27443066 +Li 0.33188555 7.08550111 3.29402451 -0.87423986 1.15707636 -1.55143976 +Li 3.65074120 1.52497080 2.25322273 -0.24450289 -1.30358791 -0.00307741 +16 +Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.28369140625 pbc="T T T" +Sc 0.41499887 7.10308063 6.08905031 1.76826704 0.25262493 -0.35403290 +Sc 1.32754224 4.94949177 4.21775101 1.79333127 -1.68012130 -0.74938977 +Sc 0.00000000 0.00000000 5.56513377 0.03854056 0.32680660 1.53433585 +Sc 0.00000000 2.33925127 0.57782704 0.22316195 1.38087535 -1.57223082 +S 1.99131338 8.20398805 1.74912088 -1.29332232 -0.14613508 0.33896410 +S 0.00000000 0.00000000 0.00000000 1.25353265 -1.65330160 0.84346032 +S 1.99131338 1.18623425 6.37579271 -0.56783867 -0.02014270 -0.61778367 +S 0.00000000 2.33925127 7.73299907 -0.27215445 0.37725264 -1.40697658 +S 0.33188555 4.74624984 9.87136949 0.36493206 1.36958563 -0.90312004 +S 0.00000000 3.89875214 2.55308333 -0.62905931 -0.93974042 1.08668971 +S 3.31885561 6.13572602 5.02840995 -1.44556868 -3.19029045 -0.81412923 +S 2.32319892 8.27173536 6.48974069 -1.38354480 3.23204088 2.45696497 +Li 1.65942783 7.35649036 8.74117878 1.09395134 -0.80850804 1.43733454 +Li 3.65074120 3.08447168 4.22847903 0.17451468 1.64556682 0.27443066 +Li 0.33188555 7.08550111 3.29402451 -0.87423986 1.15707636 -1.55143976 +Li 3.65074120 1.52497080 2.25322273 -0.24450289 -1.30358791 -0.00307741 +16 +Lattice="3.98262675 0.81296772 -0.35393849 0.0 9.35700507 2.31130816 0.0 0.0 9.54022937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.28369140625 pbc="T T T" +Sc 0.41499887 7.10308063 6.08905031 1.76826704 0.25262493 -0.35403290 +Sc 1.32754224 4.94949177 4.21775101 1.79333127 -1.68012130 -0.74938977 +Sc 0.00000000 0.00000000 5.56513377 0.03854056 0.32680660 1.53433585 +Sc 0.00000000 2.33925127 0.57782704 0.22316195 1.38087535 -1.57223082 +S 1.99131338 8.20398805 1.74912088 -1.29332232 -0.14613508 0.33896410 +S 0.00000000 0.00000000 0.00000000 1.25353265 -1.65330160 0.84346032 +S 1.99131338 1.18623425 6.37579271 -0.56783867 -0.02014270 -0.61778367 +S 0.00000000 2.33925127 7.73299907 -0.27215445 0.37725264 -1.40697658 +S 0.33188555 4.74624984 9.87136949 0.36493206 1.36958563 -0.90312004 +S 0.00000000 3.89875214 2.55308333 -0.62905931 -0.93974042 1.08668971 +S 3.31885561 6.13572602 5.02840995 -1.44556868 -3.19029045 -0.81412923 +S 2.32319892 8.27173536 6.48974069 -1.38354480 3.23204088 2.45696497 +Li 1.65942783 7.35649036 8.74117878 1.09395134 -0.80850804 1.43733454 +Li 3.65074120 3.08447168 4.22847903 0.17451468 1.64556682 0.27443066 +Li 0.33188555 7.08550111 3.29402451 -0.87423986 1.15707636 -1.55143976 +Li 3.65074120 1.52497080 2.25322273 -0.24450289 -1.30358791 -0.00307741 +4 +Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.518847465515137 pbc="T T T" +Li 0.52180715 2.99458029 0.59384727 0.84978837 -0.87449366 -3.13701797 +S 1.47966051 -0.64831479 2.32391938 -9.99269390 1.69584465 1.89274263 +S 3.13579228 -0.61575575 2.42980605 11.28165054 1.25296593 2.60480309 +Sc 2.40621503 1.38922908 2.03048060 -2.13874412 -2.07431555 -1.36052752 +4 +Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.379501342773438 pbc="T T T" +Li 0.80537038 3.26049171 0.51227630 0.12948990 -0.00015830 -0.44042674 +S 1.14087093 -0.70883982 2.60704725 -0.32801965 0.00585708 0.39462835 +S 3.37788989 -0.70794634 2.44701412 0.10253586 -0.00948014 0.16258597 +Sc 2.21934373 1.27603327 1.81171560 0.09599429 0.00378163 -0.11678758 +4 +Lattice="3.43745004 -1.98461297 -1.7e-07 0.0 3.96922554 -1.7e-07 0.0 0.0 4.06096095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.379501342773438 pbc="T T T" +Li 0.80537038 3.26049171 0.51227630 0.12948990 -0.00015830 -0.44042674 +S 1.14087093 -0.70883982 2.60704725 -0.32801965 0.00585708 0.39462835 +S 3.37788989 -0.70794634 2.44701412 0.10253586 -0.00948014 0.16258597 +Sc 2.21934373 1.27603327 1.81171560 0.09599429 0.00378163 -0.11678758 +4 +Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.844829559326172 pbc="T T T" +Li 1.28330523 1.82239659 3.83635843 -0.20404193 0.36329019 -0.32728726 +S 2.68189386 1.33084087 1.49949235 -2.84266472 5.46030664 -3.41156340 +S 2.61912876 3.28567189 2.02230740 4.00813723 -6.08703518 -3.27037907 +Sc 0.70885775 0.10078909 1.93339318 -0.96143079 0.26343825 7.00923014 +4 +Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.52676010131836 pbc="T T T" +Li 1.38133688 1.75847657 3.64013631 0.30694166 0.25294122 0.39996770 +S 2.66222083 1.44325742 1.45695488 0.33439291 -0.84932959 0.25072503 +S 2.69353940 3.21336257 1.78740050 0.22788811 0.27405757 0.31115666 +Sc 0.55608848 0.12460188 2.40705966 -0.86922234 0.32233170 -0.96184975 +4 +Lattice="3.54428875 0.50394543 0.59454104 0.0 3.57993628 0.59454104 0.0 0.0 3.62896994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.52676010131836 pbc="T T T" +Li 1.38133688 1.75847657 3.64013631 0.30694166 0.25294122 0.39996770 +S 2.66222083 1.44325742 1.45695488 0.33439291 -0.84932959 0.25072503 +S 2.69353940 3.21336257 1.78740050 0.22788811 0.27405757 0.31115666 +Sc 0.55608848 0.12460188 2.40705966 -0.86922234 0.32233170 -0.96184975 +4 +Lattice="3.34183049 -1.92940699 -1.7e-07 0.0 3.8588136 -1.7e-07 0.0 0.0 3.96126868" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.682046890258789 pbc="T T T" +Li 2.11340344 0.53837706 1.78696872 0.76621771 -3.83656502 -3.72397542 +S 0.46190016 2.53093934 2.17497938 7.21010017 5.49322414 1.16211498 +S 2.89647744 -1.58851227 1.55644593 -50.06352234 -11.22621155 -37.71248245 +Sc 0.66836610 0.77176276 2.37676124 42.08721542 9.56955051 40.27434158 +4 +Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.981023788452148 pbc="T T T" +Li 0.35263242 1.20237033 1.00661785 4.42979622 -0.60340786 1.37383950 +S 2.23808912 2.39649099 1.64058818 2.73097897 6.02157927 -5.05371094 +S 2.19276392 0.76140498 2.31551824 -9.02308369 -6.57514620 7.69659281 +Sc 0.35460259 3.01929969 1.53998622 1.86230862 1.15697384 -4.01672173 +4 +Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.615036010742188 pbc="T T T" +Li 0.80542127 1.39009124 1.29864059 -0.06036663 -0.31037879 0.27420747 +S 2.47804546 2.49136022 1.65360599 0.09751108 0.03012395 0.04383902 +S 1.78334137 0.09098064 2.41352161 -0.17733157 0.20081572 -0.22043455 +Sc 0.07127994 3.40713386 1.13694224 0.14018726 0.07943913 -0.09761214 +4 +Lattice="3.54602587 0.90851584 1.28021042 0.0 3.66056013 1.28021042 0.0 0.0 3.87796844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.615036010742188 pbc="T T T" +Li 0.80542127 1.39009124 1.29864059 -0.06036663 -0.31037879 0.27420747 +S 2.47804546 2.49136022 1.65360599 0.09751108 0.03012395 0.04383902 +S 1.78334137 0.09098064 2.41352161 -0.17733157 0.20081572 -0.22043455 +Sc 0.07127994 3.40713386 1.13694224 0.14018726 0.07943913 -0.09761214 +4 +Lattice="3.2579297 -1.4e-07 -1.4e-07 0.0 3.2579297 -1.4e-07 0.0 0.0 4.86747481" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.984638214111328 pbc="T T T" +Li 1.22071912 0.93546562 4.66537458 -0.54111618 0.07820550 -1.18968284 +S 0.83775603 0.83038962 2.14341962 -3.04467702 4.78291321 -3.25120616 +S 0.56341255 2.27439478 2.72650309 2.32001185 -3.14540863 15.01981926 +Sc 2.28055079 2.93213683 1.94699014 1.26578295 -1.71571136 -10.57892990 +4 +Lattice="4.00805213 -2.5e-07 -1.52312812 0.0 4.11755499 -1.8e-07 0.0 0.0 4.53576221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.762035369873047 pbc="T T T" +Sc 0.53078530 2.43099789 4.20860526 5.76899242 3.42312574 -1.61531174 +Li 1.80506347 0.03162835 2.07074763 -2.34667802 -2.39286923 -1.91257823 +S 2.93355572 1.25616513 2.75478370 -4.47396660 -1.59766948 1.56191528 +S 0.00000000 1.64702200 1.81430495 1.05165267 0.56741267 1.96597433 +4 +Lattice="4.00805213 -2.5e-07 -1.52312812 0.0 4.11755499 -1.8e-07 0.0 0.0 4.53576221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.393192291259766 pbc="T T T" +Sc 0.67644220 2.37403706 4.24387505 -0.19102836 0.53418064 -0.30719808 +Li 2.02642190 3.89812097 1.73940526 0.07468668 -0.27420336 -0.08089358 +S 2.45307464 1.59961400 2.96317664 0.23688661 -0.01110285 -0.25348997 +S 0.11346567 1.61159628 1.90198452 -0.12054487 -0.24887449 0.64158165 +4 +Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.064395904541016 pbc="T T T" +Li 2.83045898 1.47076980 2.16845319 -5.60750675 2.46685338 1.06775081 +S 1.99110815 3.95088379 1.56859791 17.44172478 -3.41555619 -5.77298880 +S 0.72611175 2.50256954 1.77682765 -0.67485148 -7.06284332 -0.34974593 +Sc 0.36351864 0.00000003 1.94829487 -11.15936089 8.01154709 5.05498362 +4 +Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.906150817871094 pbc="T T T" +Li 2.38324570 1.98327972 3.34014003 0.00097443 0.00095807 -0.10315077 +S 2.38933038 4.27818678 0.38686942 0.00508596 -0.01345023 0.05053842 +S 0.56551587 1.97925263 1.71167753 0.00839463 -0.00932141 -0.05614040 +Sc 0.57310552 -0.31649597 2.02348664 -0.01445490 0.02181344 0.10875279 +4 +Lattice="3.63518636 -1.6e-07 0.02265381 0.0 4.5895717 -2e-07 0.0 0.0 3.24338248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.906150817871094 pbc="T T T" +Li 2.38324570 1.98327972 3.34014003 0.00097443 0.00095807 -0.10315077 +S 2.38933038 4.27818678 0.38686942 0.00508596 -0.01345023 0.05053842 +S 0.56551587 1.97925263 1.71167753 0.00839463 -0.00932141 -0.05614040 +Sc 0.57310552 -0.31649597 2.02348664 -0.01445490 0.02181344 0.10875279 +16 +Lattice="3.58650093 0.30796105 -0.2068894 0.0 8.07174586 -2.0111804 0.0 0.0 10.58669192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.32683563232422 pbc="T T T" +Sc 3.43985683 1.70395900 4.73553199 -0.29430330 -0.04856242 -3.03998709 +Sc 1.49437540 3.49154457 6.13359889 -2.13040543 3.44832420 -0.40065932 +Sc 0.59775017 6.10513624 7.27937636 1.29467392 2.27969575 -3.17721367 +Sc 0.00000000 0.67264546 -0.16759836 -2.05362749 0.42855769 2.44280243 +Li 0.59775017 3.41455431 0.89197528 -0.06901037 0.98795402 -0.19940901 +Li 3.28762586 6.33610703 1.83086335 -0.34093112 -0.59204042 -0.64755452 +Li 2.39100063 6.93176222 -1.81390993 -0.46835157 -1.01605773 2.75179243 +Li 2.39100063 3.56853484 3.43520356 -1.17408848 1.85454988 -1.49961483 +S 0.59775017 7.45042724 3.41528235 2.35354924 -3.27108407 -0.25628567 +S 1.79325047 0.15398053 8.71879853 0.74644619 -3.38854647 0.24369341 +S 2.68987570 4.93948918 7.49388762 -0.60699224 -2.49986839 1.91414750 +S 1.49437540 2.14625357 -0.58899902 1.87553310 3.72902060 -1.40246189 +S 2.09212553 1.52493495 6.60191243 0.00177123 -1.32139504 0.87967527 +S 1.49437540 0.12831711 3.44269335 0.70856512 -0.94180638 1.52076483 +S 2.09212553 4.88816234 0.47057465 0.23870806 1.47132349 0.02277204 +S 3.28762586 2.30023410 1.95422926 -0.08153704 -1.12006533 0.84753740 +16 +Lattice="3.58650093 0.30796105 -0.2068894 0.0 8.07174586 -2.0111804 0.0 0.0 10.58669192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.20417785644531 pbc="T T T" +Sc 3.45072181 1.69350545 4.64820200 -0.58657771 -0.41729239 -1.25393009 +Sc 1.42535297 3.57048612 6.13313983 -1.77495337 0.91121244 -0.41106188 +Sc 0.63460541 6.18882381 7.19425654 -0.69010556 0.15055352 -2.60350370 +Sc -0.03676716 0.68619036 -0.10237237 -0.21776840 1.85358095 1.57842803 +Li 0.57704243 3.44675858 0.89830053 -0.15360779 0.72117555 -0.05500269 +Li 3.28056609 6.32566056 1.80367772 -0.35750517 -0.60476601 -0.51690936 +Li 2.37987871 6.90542489 -1.74464906 -0.16833963 -1.17895877 2.68829608 +Li 2.36856793 3.60888172 3.40289906 -1.00388384 1.66200376 -1.47312784 +S 0.66318329 7.36641040 3.41160607 2.07121420 -1.84012222 -1.09347284 +S 1.81429347 0.06939488 8.72538515 1.03607929 -2.30795956 0.61458242 +S 2.67487878 4.87361287 7.54650941 0.80474973 -0.69424063 1.62692559 +S 1.54655927 2.24092489 -0.64341112 0.18976602 2.09686232 -0.97112912 +S 2.09475573 1.48734846 6.61749413 -0.02891055 0.59347934 -0.53741360 +S 1.48414516 0.11807044 3.49476367 0.77150321 -1.39787197 1.82984114 +S 2.09908370 4.91652767 0.47018152 0.06397993 1.28301549 0.02610427 +S 3.28399604 2.25802150 1.97743748 0.04435942 -0.83067119 0.55137479 12 -Lattice="4.22821506 -2.44116143 -2.1e-07 0.0 4.88232237 -2.1e-07 0.0 0.0 7.14019267" Properties=species:S:1:pos:R:3:forces:R:3 energy=47.93543839 stress="-1.6015042600913731 0.0010297230708411047 -0.09797916868966461 0.0010297230708411047 -1.8542174509116394 -0.09545373217569297 -0.09797916868966461 -0.09545373217569297 -1.3558671522714558" free_energy=47.9074296 pbc="T T T" -Li 4.02539917 1.42399002 5.92085697 -1.10121432 0.97446515 6.66068692 -Li 4.14262749 -0.08616764 3.33785634 4.15027632 -1.91476600 -6.97567161 -Li 2.41388751 1.41113415 3.13435384 -0.57946883 2.50899109 -5.93298679 -S 2.11410753 -1.22058047 4.28411600 -4.26655973 -8.04713359 45.96991584 -S 0.42282151 -0.24411609 2.85607748 -1.10049822 -6.57657435 -21.27447975 -S 0.84564301 0.97646452 4.28411564 5.78248550 9.82475289 10.74466356 -S 3.38257205 2.44116138 4.28411582 -5.02401387 -11.83318571 28.26886998 -S 0.42282151 3.66174180 4.28411577 -0.38094371 -6.80611988 14.99202512 -S 2.11410753 -0.24411600 2.85607756 -6.95698955 27.71490145 -33.22632994 -Sc 1.69128602 2.92939352 2.85607724 -6.59832527 -35.05677284 -36.02749693 -Sc 3.38257205 -1.46469652 2.85607752 1.00516892 4.39682910 -33.69481404 -Sc 2.95975054 0.24411629 4.28411609 15.07008276 24.81461268 30.49561763 +Lattice="4.22821506 -2.44116143 -2.1e-07 0.0 4.88232237 -2.1e-07 0.0 0.0 7.14019267" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.719938278198242 pbc="T T T" +Li 4.02539917 1.42399002 5.92085697 0.29540980 0.42740506 2.91625714 +Li 4.14262749 -0.08616764 3.33785634 3.42134738 0.22051960 -3.50761890 +Li 2.41388751 1.41113415 3.13435384 0.91816831 1.18997955 -1.81845725 +S 2.11410753 -1.22058047 4.28411600 -0.11856940 -2.14150572 12.83015537 +S 0.42282151 -0.24411609 2.85607748 -2.61152387 -1.68601704 -8.39349270 +S 0.84564301 0.97646452 4.28411564 2.52604628 2.55749607 3.30777407 +S 3.38257205 2.44116138 4.28411582 -2.60365772 -1.17192543 6.70833015 +S 0.42282151 3.66174180 4.28411577 0.57507789 -2.61456347 4.78072405 +S 2.11410753 -0.24411600 2.85607756 0.75255442 6.71408367 -9.82641029 +Sc 1.69128602 2.92939352 2.85607724 -9.17773628 -9.06192303 -10.72857761 +Sc 3.38257205 -1.46469652 2.85607752 5.50003004 0.56242740 -6.88494730 +Sc 2.95975054 0.24411629 4.28411609 0.52285105 5.00402164 10.61626339 12 -Lattice="4.22821506 -2.44116143 -2.1e-07 0.0 4.88232237 -2.1e-07 0.0 0.0 7.14019267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.01465495 stress="-0.28301662672719985 -0.05518413739919179 0.021720620079091847 -0.05518413739919179 -0.29585576961753157 -0.014628832717766743 0.021720620079091847 -0.014628832717766743 -0.327073777501722" free_energy=-50.12270303 pbc="T T T" -Li 4.24511287 1.35973742 6.64346280 0.01243799 0.04160902 0.00160200 -Li 4.52519140 -0.16736068 2.78147243 -0.01471182 -0.01703341 -0.02444326 -Li 2.62390663 1.12980332 3.15645816 -0.02098548 -0.03601349 -0.00470352 -S 2.08691076 -1.31631229 6.58114462 0.00071056 0.01243739 -0.00311916 -S -0.18442451 -0.50727875 1.43414586 0.01648884 0.00582626 0.00053065 -S 0.89059532 1.28518961 4.60974882 0.00479852 0.00312701 0.01864889 -S 3.02669794 2.39994305 5.25452515 -0.01144588 -0.00173940 0.01282328 -S 0.86550002 3.90059853 3.97873983 -0.01258668 -0.01293143 -0.01665303 -S 2.03937129 0.39974076 1.30422750 -0.00338652 0.02642309 -0.04017551 -Sc 1.76270218 2.78952186 1.45745281 0.00820676 0.01334106 0.00047097 -Sc 2.93917503 -1.48807681 2.95824022 0.01544732 -0.03492527 0.05060205 -Sc 3.09685701 0.04281901 5.07833814 0.00502638 -0.00012083 0.00441663 -4 -Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.15586687 stress="-0.49846151157244506 -0.0887802222572539 0.054321664259800936 -0.0887802222572539 -0.4611339156360258 -0.1050176200711167 0.054321664259800936 -0.1050176200711167 -0.7952414590495067" free_energy=-13.16287655 pbc="T T T" -Li 2.40412152 2.21667444 3.53721774 -3.04053911 -1.51969048 0.83087478 -S 0.02475586 3.41049841 1.34350610 6.90145916 -1.22632968 -2.92425788 -S 2.45040404 2.68863572 1.86788418 -8.09338238 -4.53583194 0.86207776 -Sc 3.70958232 4.28842677 1.90664342 4.23246232 7.28185210 1.23130534 -4 -Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52507546 stress="-0.3009794684304009 0.08910852192357743 -0.058895884919905585 0.08910852192357743 -0.246257590853494 -0.029155819479300196 -0.058895884919905585 -0.029155819479300196 -0.7592316679809088" free_energy=-16.53582771 pbc="T T T" -Li 2.14335248 2.22113630 3.91145509 0.00017182 0.00349192 0.00357725 -S 0.40468262 3.54423005 0.92370303 -0.00238086 -0.00268871 -0.00243583 -S 2.17350400 2.36356951 2.23224873 -0.00413174 -0.00076888 0.00077350 -Sc 3.86732460 4.47529950 1.58784454 0.00634078 -0.00003433 -0.00191493 -4 -Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52507546 stress="-0.3009794684304009 0.08910852192357743 -0.058895884919905585 0.08910852192357743 -0.246257590853494 -0.029155819479300196 -0.058895884919905585 -0.029155819479300196 -0.7592316679809088" free_energy=-16.53582771 pbc="T T T" -Li 2.14335248 2.22113630 3.91145509 0.00017182 0.00349192 0.00357725 -S 0.40468262 3.54423005 0.92370303 -0.00238086 -0.00268871 -0.00243583 -S 2.17350400 2.36356951 2.23224873 -0.00413174 -0.00076888 0.00077350 -Sc 3.86732460 4.47529950 1.58784454 0.00634078 -0.00003433 -0.00191493 -4 -Lattice="3.90677828 -1.5e-07 0.60306595 0.0 3.15448238 -1.4e-07 0.0 0.0 6.57374209" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.23478224 stress="-0.06286874489511962 -0.02043358896577403 -0.0006025308305385054 -0.02043358896577403 -0.04349824417310584 0.04535851611897395 -0.0006025308305385054 0.04535851611897395 -0.04046710074175613" free_energy=-13.27739998 pbc="T T T" -Na 3.23190316 0.37830641 1.12457650 1.60619557 1.62627300 -1.93285718 -S 0.39067783 0.63089646 4.66192603 -0.20382904 0.17006683 2.72002775 -S 2.73474480 2.83903404 3.05164288 -1.18992871 -2.27580173 1.73207283 -Sc 1.56271123 1.89268943 6.57374208 -0.21243781 0.47946191 -2.51924340 -4 -Lattice="3.90677828 -1.5e-07 0.60306595 0.0 3.15448238 -1.4e-07 0.0 0.0 6.57374209" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.94039807 stress="-0.11307226142117976 -0.033447848810352586 -0.03927898027782781 -0.033447848810352586 -0.05454029032477566 -0.018252610967071727 -0.03927898027782781 -0.018252610967071727 -0.0694994168897562" free_energy=-13.02247121 pbc="T T T" -Na 3.15605868 -0.06725933 0.80654885 0.00468607 -0.00024190 0.00215522 -S 0.35717146 0.79987984 4.89131686 -0.00904373 -0.00044498 -0.00175800 -S 3.03932211 3.20991018 3.06618474 0.00451424 0.00055072 -0.00121116 -Sc 1.36748480 1.79839565 6.64783704 -0.00015659 0.00013616 0.00081393 -4 -Lattice="5.1234378 -0.00114654 0.54627311 0.01739334 3.04571519 -0.19480369 -0.46432545 -0.08482448 10.64583012" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.56198079 stress="-1.9034680449133167e-05 1.6440859052635103e-05 -2.556344254951695e-05 1.6440859052635103e-05 -1.6117561362932604e-05 1.6590274539599627e-05 -2.556344254951695e-05 1.6590274539599627e-05 5.753877494103552e-05" free_energy=-14.65421056 pbc="T T T" -Na 4.35097959 2.91019326 0.79508050 0.00174356 0.00123000 0.00962524 -S 4.67006709 1.17339140 9.57114610 0.00565099 0.00090932 -0.01663932 -S 4.10559779 0.01840990 3.37371312 -0.00194991 0.00210291 0.03007394 -Sc 1.41272527 1.25442061 10.53809719 -0.00544463 -0.00424223 -0.02305986 -4 -Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.29623052 stress="-0.24935966182087485 -0.1069403409434646 -0.00019918617951162655 -0.1069403409434646 -0.8884114947197712 -0.04183290808258935 -0.00019918617951162655 -0.04183290808258935 -0.2192677251554113" free_energy=-14.32168529 pbc="T T T" -Li 0.61233937 0.10354395 3.12300210 3.09073682 0.73757358 0.03709154 -S 2.59732189 1.28009605 1.91512226 -4.06212819 -18.29499445 -1.87281065 -S 2.94784157 2.84777193 2.18049853 -0.52504064 17.06579012 2.89410652 -Sc 0.38125720 1.95706021 1.51246897 1.49643202 0.49163075 -1.05838742 -4 -Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.03387688 stress="-0.0597183895694504 -0.0024464762305936153 -0.1011942016536508 -0.0024464762305936153 -0.25213802179206035 0.00040544500622886637 -0.1011942016536508 0.00040544500622886637 -0.2535375973262985" free_energy=-19.0742165 pbc="T T T" -Li 0.67611946 0.31118803 3.34878953 0.00280893 0.00293032 -0.00461837 -S 2.59425689 0.74564170 1.01494580 -0.00591041 -0.00055402 0.00605896 -S 2.58959652 2.84267291 2.77028809 -0.00025708 -0.00043107 0.00291184 -Sc 0.67878712 2.28896946 1.59706847 0.00335855 -0.00194523 -0.00435243 -4 -Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.03387688 stress="-0.0597183895694504 -0.0024464762305936153 -0.1011942016536508 -0.0024464762305936153 -0.25213802179206035 0.00040544500622886637 -0.1011942016536508 0.00040544500622886637 -0.2535375973262985" free_energy=-19.0742165 pbc="T T T" -Li 0.67611946 0.31118803 3.34878953 0.00280893 0.00293032 -0.00461837 -S 2.59425689 0.74564170 1.01494580 -0.00591041 -0.00055402 0.00605896 -S 2.58959652 2.84267291 2.77028809 -0.00025708 -0.00043107 0.00291184 -Sc 0.67878712 2.28896946 1.59706847 0.00335855 -0.00194523 -0.00435243 -4 -Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.6039928 stress="-0.37563666124368406 0.09487685058348844 0.14861820477763896 0.09487685058348844 -0.4187200116770048 -0.0950786860838957 0.14861820477763896 -0.0950786860838957 -0.2432884492506009" free_energy=-15.62203275 pbc="T T T" -Li 0.61310675 0.40075025 0.26295450 -1.25991312 -2.33753691 -3.08374048 -S 2.70688527 2.10398673 1.65346962 1.47616258 -5.10790299 0.62447434 -S 0.15043763 1.81047787 1.30902171 5.27034734 5.13887482 -0.30162530 -Sc 1.83719969 -0.21214145 2.04749408 -5.48659679 2.30656508 2.76089144 -4 -Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18527891 stress="-0.2858219922353769 0.008963722041349613 -0.012829856648224036 0.008963722041349613 -0.27547360242319674 -0.02236138520864878 -0.012829856648224036 -0.02236138520864878 -0.16205418341478273" free_energy=-19.21378805 pbc="T T T" -Li -0.06928113 0.72766448 0.00035460 -0.00286911 -0.00074431 0.00181977 -S 2.97480664 1.75939664 1.69494129 0.00239350 -0.00210130 0.00371669 -S 0.61008456 1.90610778 1.53585046 0.00064141 0.00003095 -0.00364292 -Sc 1.79201924 -0.29009543 2.04179355 -0.00016580 0.00281465 -0.00189353 -4 -Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18527891 stress="-0.2858219922353769 0.008963722041349613 -0.012829856648224036 0.008963722041349613 -0.27547360242319674 -0.02236138520864878 -0.012829856648224036 -0.02236138520864878 -0.16205418341478273" free_energy=-19.21378805 pbc="T T T" -Li -0.06928113 0.72766448 0.00035460 -0.00286911 -0.00074431 0.00181977 -S 2.97480664 1.75939664 1.69494129 0.00239350 -0.00210130 0.00371669 -S 0.61008456 1.90610778 1.53585046 0.00064141 0.00003095 -0.00364292 -Sc 1.79201924 -0.29009543 2.04179355 -0.00016580 0.00281465 -0.00189353 -16 -Lattice="7.24863446 -3.2e-07 -3.2e-07 0.0 7.24863446 -3.2e-07 0.0 0.0 7.24863446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.91733551 stress="0.0009131394198409216 0.020993234655493485 -0.003460559639942538 0.020993234655493485 0.020716386376569952 0.0032155172988528485 -0.003460559639942538 0.0032155172988528485 -0.0019358304132857313" free_energy=-75.03166153 pbc="T T T" -Sc 6.12165084 2.97194740 2.15257540 -1.56997280 -2.15972090 0.28492546 -Sc 1.20810577 4.83242294 2.41621120 1.26104117 2.38981821 1.25361803 -Sc 3.62431723 3.62431707 3.62431691 -0.54510836 0.03037479 0.79946743 -Sc 0.60405285 1.81215859 -0.00000011 0.12612038 -1.39044239 -0.26163104 -S 5.43647585 0.60405261 0.60405258 0.98594793 0.20488894 0.03300724 -S 3.02026438 2.41621133 6.04052845 -0.84517867 -0.41447370 -0.15924635 -S 1.81215861 4.83242292 4.83242270 -0.08700766 -1.14197183 0.99007543 -S 6.64458161 6.64458132 6.04052811 1.51235388 0.54107649 0.65701920 -S 4.22837008 -0.00000019 6.04052851 -0.82485113 1.26037514 0.17445241 -S 0.00000000 6.64458161 3.62431694 0.12550982 -0.10958976 -1.06166775 -S 4.22837008 1.20810558 3.02026414 0.88749194 3.07169636 0.14236410 -S 3.62431723 6.04052853 2.41621104 -1.10925530 -2.99507744 -0.73692345 -Li 0.00000000 4.22837008 -0.00000019 0.15155392 2.03268918 -1.45755901 -Li 1.81215861 6.64458153 6.64458124 0.70168672 -0.86409927 -0.03649219 -Li 5.43647585 3.02026414 6.04052832 -0.81292522 -0.55574803 -0.04441429 -Li 2.41621146 -0.00000011 4.22836997 0.04259338 0.10020422 -0.57699521 -16 -Lattice="7.24863446 -3.2e-07 -3.2e-07 0.0 7.24863446 -3.2e-07 0.0 0.0 7.24863446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.91733551 stress="0.0009131394198409216 0.020993234655493485 -0.003460559639942538 0.020993234655493485 0.020716386376569952 0.0032155172988528485 -0.003460559639942538 0.0032155172988528485 -0.0019358304132857313" free_energy=-75.03166153 pbc="T T T" -Sc 6.12165084 2.97194740 2.15257540 -1.56997280 -2.15972090 0.28492546 -Sc 1.20810577 4.83242294 2.41621120 1.26104117 2.38981821 1.25361803 -Sc 3.62431723 3.62431707 3.62431691 -0.54510836 0.03037479 0.79946743 -Sc 0.60405285 1.81215859 -0.00000011 0.12612038 -1.39044239 -0.26163104 -S 5.43647585 0.60405261 0.60405258 0.98594793 0.20488894 0.03300724 -S 3.02026438 2.41621133 6.04052845 -0.84517867 -0.41447370 -0.15924635 -S 1.81215861 4.83242292 4.83242270 -0.08700766 -1.14197183 0.99007543 -S 6.64458161 6.64458132 6.04052811 1.51235388 0.54107649 0.65701920 -S 4.22837008 -0.00000019 6.04052851 -0.82485113 1.26037514 0.17445241 -S 0.00000000 6.64458161 3.62431694 0.12550982 -0.10958976 -1.06166775 -S 4.22837008 1.20810558 3.02026414 0.88749194 3.07169636 0.14236410 -S 3.62431723 6.04052853 2.41621104 -1.10925530 -2.99507744 -0.73692345 -Li 0.00000000 4.22837008 -0.00000019 0.15155392 2.03268918 -1.45755901 -Li 1.81215861 6.64458153 6.64458124 0.70168672 -0.86409927 -0.03649219 -Li 5.43647585 3.02026414 6.04052832 -0.81292522 -0.55574803 -0.04441429 -Li 2.41621146 -0.00000011 4.22836997 0.04259338 0.10020422 -0.57699521 -4 -Lattice="3.02370193 -1.74573536 -1.5e-07 0.0 3.49147036 -1.5e-07 0.0 0.0 4.59859003" Properties=species:S:1:pos:R:3:forces:R:3 energy=28.14927908 stress="-1.7767989585246606 0.2413159202990662 0.07104545327416127 0.2413159202990662 -1.9281341000204417 0.006230159859039681 0.07104545327416127 0.006230159859039681 -0.11197586048935063" free_energy=28.12780053 pbc="T T T" -Li 0.68710869 1.77463610 1.39935372 1.42231827 0.33343432 -5.00187207 -S 1.67172666 -0.44990682 2.80432618 -20.75846236 15.70427783 2.27697147 -S 0.01537870 0.63581032 2.74001733 37.78329210 36.94976439 0.36120016 -Sc 2.72133174 1.22201478 2.75915445 -18.44714801 -52.98747655 2.36370043 -4 -Lattice="3.81877846 -2.1e-07 -0.88910024 0.0 6.30483573 -2.8e-07 0.0 0.0 3.1375054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.32139761 stress="-0.10276409531415379 -0.05358402814362176 -0.061067395797565746 -0.05358402814362176 -0.08380663067780549 0.025668518992285127 -0.061067395797565746 0.025668518992285127 -0.0988707726186289" free_energy=-20.32897113 pbc="T T T" -Sc 0.40979510 4.49758796 0.12528661 3.82591363 2.03359255 1.83699967 -Li 0.85306959 1.70689142 1.54446092 0.32855181 -0.55770102 -0.05883006 -S 2.29125761 4.10880905 1.58202294 -5.46704617 -4.63133198 -0.90497864 -S 3.05502277 0.00000015 1.33878127 1.31258073 3.15544046 -0.87319097 -4 -Lattice="3.81877846 -2.1e-07 -0.88910024 0.0 6.30483573 -2.8e-07 0.0 0.0 3.1375054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68827938 stress="-0.009633440682896276 -0.001959933124246972 0.0005821469043371027 -0.001959933124246972 -0.024293095508137876 -0.006221897786164476 0.0005821469043371027 -0.006221897786164476 -0.11278995415609551" free_energy=-23.69075762 pbc="T T T" -Sc -0.11165043 4.79183461 0.32396044 -0.00403904 0.00342237 -0.00546130 -Li 1.62332003 1.46080072 1.46633774 -0.00100582 -0.00452773 0.00206408 -S 1.58163356 3.73650362 1.83926321 0.00199161 0.00021960 0.00464938 -S 3.51584191 0.32414970 0.96099034 0.00305324 0.00088576 -0.00125217 -4 -Lattice="3.38256273 -0.21055297 -1.49787399 -0.62658851 6.77861655 -0.70657675 -0.36707711 -0.3554277 3.63375066" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.68162181 stress="3.524105224541796e-05 5.575914592699068e-06 -1.913603007431926e-05 5.575914592699068e-06 -3.049146352891283e-05 -0.0001146503373069317 -1.913603007431926e-05 -0.0001146503373069317 -4.41252413012367e-05" free_energy=-24.6816349 pbc="T T T" -Sc 3.16779467 5.07307443 -1.80047932 -0.00614129 -0.00023703 0.00723666 -Li 1.04856033 1.36400221 1.34748194 0.01114731 0.00510024 -0.02519696 -S 0.53322162 3.64158168 1.47222204 -0.00570490 -0.00273126 0.03053538 -S 2.74510854 -0.25967736 0.83349740 0.00069887 -0.00213194 -0.01257508 -4 -Lattice="3.67933333 -1.6e-07 -1.6e-07 0.0 3.91675936 -1.7e-07 0.0 0.0 4.76365364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.16556123 stress="-0.4627045952585654 -0.08503955126493382 -0.19039960438174436 -0.08503955126493382 -0.9411103559088959 -0.0076724579303011145 -0.19039960438174436 -0.0076724579303011145 -0.17397256699503078" free_energy=-12.16556844 pbc="T T T" -Sc 2.35113256 2.29884702 1.93000274 -9.96276733 0.36944384 -9.15944671 -Li 0.41321161 0.81682428 2.60350663 0.14114169 2.58337515 0.86653076 -S 0.09752448 2.96778171 2.95752719 12.53442726 -1.39583461 11.86353230 -S 2.20760000 0.39167604 1.90546158 -2.71280162 -1.55698438 -3.57061635 -4 -Lattice="3.67933333 -1.6e-07 -1.6e-07 0.0 3.91675936 -1.7e-07 0.0 0.0 4.76365364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.81305019 stress="-0.115567732081589 9.992656110539097e-09 -2.7742977536275382e-05 9.992656110539097e-09 -0.143362052346832 5.594054290671622e-05 -2.7742977536275382e-05 5.594054290671622e-05 -0.04408385934675099" free_energy=-22.81305025 pbc="T T T" -Sc 2.18618109 2.59780116 2.21962754 0.00208089 -0.00024251 -0.00051446 -Li 0.34730434 0.63971129 2.50492688 0.00187035 -0.00069772 0.00241931 -S 0.34631857 2.59835128 3.71026207 0.00371376 -0.00185301 -0.00193422 -S 2.18966468 0.63926532 0.96168161 -0.00766500 0.00279325 0.00002936 -4 -Lattice="4.39811459 1.92e-05 -0.00015566 -1.644e-05 4.32532494 2.339e-05 -5.988e-05 7.379e-05 4.27287179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.02291494 stress="1.0532234574471705e-06 -8.641993535697959e-08 -3.131458751092519e-06 -8.641993535697959e-08 1.1876218734548147e-06 3.135734184843749e-08 -3.131458751092519e-06 3.135734184843749e-08 1.8614439639687446e-05" free_energy=-24.02291495 pbc="T T T" -Sc 2.61446176 2.86900110 2.15677970 0.00004162 0.00006625 -0.00043353 -Li 0.41532208 0.70636578 2.05078004 0.00005151 0.00003533 0.00080826 -S 0.41545312 2.86901484 3.22320793 -0.00014049 -0.00000244 0.00007517 -S 2.61443947 0.70635420 0.99746816 0.00004736 -0.00009914 -0.00044989 -4 -Lattice="3.0911737 -1.4e-07 -1.4e-07 0.0 6.35295586 -2.8e-07 0.0 0.0 3.63710963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.48719558 stress="-0.12939832649441693 0.04961792562564398 0.08556657661222565 0.04961792562564398 -0.1689944321461915 -0.04565310888975369 0.08556657661222565 -0.04565310888975369 -0.07923892372528121" free_energy=-21.48729339 pbc="T T T" -Sc 1.07941789 3.61361169 2.88616849 -4.74462882 2.51030538 5.27844026 -Li 0.49343543 0.88697553 1.45467656 0.21337570 -1.09299075 -0.01050015 -S 1.86660338 5.35594575 1.78629908 0.93649387 2.33055643 -0.77127645 -S 2.16382159 2.54118244 1.45484404 3.59475925 -3.74787106 -4.49666365 -4 -Lattice="3.0911737 -1.4e-07 -1.4e-07 0.0 6.35295586 -2.8e-07 0.0 0.0 3.63710963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.09578658 stress="-0.06814774187971974 0.0014853948928624885 0.001384000091633343 0.0014853948928624885 -0.053845245979762084 0.009863518469086877 0.001384000091633343 0.009863518469086877 0.03550335880047814" free_energy=-23.09941145 pbc="T T T" -Sc 0.81412109 3.87485839 3.21528356 0.00030468 0.00162823 0.00744061 -Li 0.55666109 0.73442867 1.51959988 0.00205957 -0.00337226 -0.00860400 -S 2.10503730 5.34736741 1.79955422 0.00235682 0.00081593 0.00160495 -S 2.12745885 2.44106093 1.04755051 -0.00472106 0.00092810 -0.00044156 -4 -Lattice="3.29304852 0.00068159 0.00168889 0.00049105 6.63562386 -0.25135728 0.00116827 -0.13167286 3.36576533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.54873351 stress="-4.951769921619868e-06 -2.5043431216693986e-06 4.89489729046482e-06 -2.5043431216693986e-06 -1.169690017736152e-06 5.101054336892743e-06 4.89489729046482e-06 5.101054336892743e-06 -1.2790849481855078e-06" free_energy=-23.54999351 pbc="T T T" -Sc 0.87785628 3.94849976 2.86340932 0.00000776 0.00024811 0.00016618 -Li 0.59512069 0.69609890 1.30133905 0.00000651 0.00027172 0.00016187 -S 2.24978767 5.50433303 1.50963473 0.00032082 -0.00016046 0.00048683 -S 2.24983982 2.52715490 0.85449704 -0.00033508 -0.00035937 -0.00081488 -4 -Lattice="4.48642467 -2e-07 -2e-07 0.0 5.11120201 -2.2e-07 0.0 0.0 3.64570917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.89383673 stress="-0.09239966384984465 -0.04912025440160511 0.007594711233474517 -0.04912025440160511 0.03212599626144789 0.010724320250922488 0.007594711233474517 0.010724320250922488 -0.16336594881737024" free_energy=-16.89755381 pbc="T T T" -Na 2.51624815 1.09094686 2.50931839 1.13970242 -2.21215887 0.81064841 -S 0.44864247 0.51112018 2.55199638 -1.64735541 -4.39729252 0.08250288 -S 3.14049727 2.04448066 0.72914161 1.37707041 6.09304408 -0.87174063 -Sc 0.89728475 3.57784137 0.72914182 -0.86941742 0.51640732 -0.02141065 -4 -Lattice="4.48642467 -2e-07 -2e-07 0.0 5.11120201 -2.2e-07 0.0 0.0 3.64570917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.87047652 stress="-0.08582811004403341 -9.293635799382151e-05 1.5106137292101473e-06 -9.293635799382151e-05 -0.05054034183170625 0.0006201262564322647 1.5106137292101473e-06 0.0006201262564322647 -0.07307709366744992" free_energy=-20.87047809 pbc="T T T" -Na 2.87053514 0.94499882 2.52570606 0.00346173 0.00003487 -0.00664980 -S 0.62754246 -0.03791145 2.55563419 0.00210540 -0.00010592 0.00612282 -S 2.87391423 2.76169436 0.70636520 -0.00286891 0.00019377 -0.00383425 -Sc 0.63068076 3.55560729 0.73189278 -0.00269822 -0.00012273 0.00436123 -4 -Lattice="4.88707392 -0.00029464 3.1e-07 0.00031518 4.66644938 -0.00475022 -2.2e-06 -0.00166817 4.12314307" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.47906319 stress="1.29335615880184e-05 1.9743079251902666e-06 -4.7685129721748095e-09 1.9743079251902666e-06 -3.481694794182332e-06 3.042203922290563e-05 -4.7685129721748095e-09 3.042203922290563e-05 9.115037512348652e-06" free_energy=-21.47906402 pbc="T T T" -Na 3.12884513 0.80636255 2.87093938 -0.00007308 0.00038767 -0.00090759 -S 0.68555193 4.57329359 2.87166861 0.00003522 -0.00004801 0.00021661 -S 3.12894379 2.64964009 0.81009222 0.00003912 -0.00051922 0.00028374 -Sc 0.68544515 3.22946721 0.80922676 -0.00000126 0.00017956 0.00040724 -4 -Lattice="4.54458422 -2e-07 -2e-07 0.0 4.54458422 -2e-07 0.0 0.0 4.46358186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74073255 stress="-0.1104349433407985 0.025651744842886678 -0.0004484985179980976 0.025651744842886678 -0.1402553026817953 0.01888187368187566 -0.0004484985179980976 0.01888187368187566 0.01821057301749388" free_energy=-18.75417553 pbc="T T T" -Sc 4.38962449 1.50867429 4.39775801 1.44491804 4.32187637 -1.24672350 -S 2.27229211 1.81783359 0.44635801 -0.84208062 0.27152214 0.56700227 -S 0.45445842 4.09012578 0.44635799 -0.14011001 -4.30020402 0.98257633 -Na 2.72675021 4.09012568 2.67814913 -0.46272741 -0.29319449 -0.30285510 -4 -Lattice="4.54458422 -2e-07 -2e-07 0.0 4.54458422 -2e-07 0.0 0.0 4.46358186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.7068028 stress="-0.06929643185316414 3.3771557578329136e-07 -5.392835526264097e-05 3.3771557578329136e-07 -0.06921838518940895 -2.62135706230872e-05 -5.392835526264097e-05 -2.62135706230872e-05 0.02388742914678786" free_energy=-19.75142602 pbc="T T T" -Sc 4.72754900 1.73946249 4.36694190 0.00837921 0.00002583 -0.00026264 -S 2.45814156 1.74142194 0.63221535 0.00114543 -0.00164249 -0.00484936 -S 0.19252149 4.01215322 0.63276602 -0.00439116 0.00272022 -0.00289411 -Na 2.46491322 4.01372169 2.33669986 -0.00513348 -0.00110356 0.00800611 -4 -Lattice="4.84885565 -1.011e-05 -0.0005012 -1.068e-05 4.84895601 -0.00018671 -0.00024883 -9.783e-05 3.79379424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.46858594 stress="-1.44865801302298e-05 -1.22882207519477e-06 8.675048568028638e-06 -1.22882207519477e-06 -2.5365742747954597e-06 3.3511473893053578e-06 8.675048568028638e-06 3.3511473893053578e-06 -2.6447396279470165e-05" free_energy=-20.49886733 pbc="T T T" -Sc 0.20075502 1.85700458 3.69190019 0.00001462 -0.00001679 0.00075647 -S 2.62554201 1.85709143 0.44375308 0.00007829 0.00002313 -0.00077267 -S 0.20110744 4.28160169 0.44392166 -0.00004627 0.00001374 -0.00088297 -Na 2.62541607 4.28153646 2.19225151 -0.00004665 -0.00002008 0.00089916 -4 -Lattice="2.97061626 -1.3e-07 -1.3e-07 0.0 2.97061626 -1.3e-07 0.0 0.0 7.38026958" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.03781623 stress="-0.8059475926226173 -0.1656816858664775 -0.13862744637298355 -0.1656816858664775 -0.954581283127409 -0.3217587282933845 -0.13862744637298355 -0.3217587282933845 -1.0495651963017336" free_energy=0.03628321 pbc="T T T" -Sc 0.24140918 1.33161934 4.37480336 -7.66123739 11.84915185 33.32464114 -Li 1.70659691 2.50563917 2.77385325 -4.26610696 -5.49038430 -7.08908062 -S 1.45263376 2.75759063 4.47714648 12.56799835 2.04348390 13.05296719 -S 0.00000000 0.59412325 2.95210788 -0.64065400 -8.40225145 -39.28852772 -4 -Lattice="4.48446752 -2e-07 -2e-07 0.0 3.26574023 -1.4e-07 0.0 0.0 4.50400007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.28954551 stress="-0.6324020331941173 0.1201542074580246 -0.00724248033541147 0.1201542074580246 -1.004129147863047 0.12004239283180035 -0.00724248033541147 0.12004239283180035 -0.18934452845687164" free_energy=-8.28965055 pbc="T T T" -Sc 2.09636426 2.21977018 2.08263814 -20.54673073 8.82792593 -11.81375592 -Li 0.40475719 0.41276695 2.67886710 0.55801513 -2.25266167 2.67956214 -S 4.00924235 1.84382578 1.85376190 14.78361684 2.95052640 -7.35935784 -S 2.69068051 0.65314815 2.70240016 5.20509876 -9.52579066 16.49355162 -4 -Lattice="4.48446752 -2e-07 -2e-07 0.0 3.26574023 -1.4e-07 0.0 0.0 4.50400007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.23516169 stress="-0.13788259416099452 3.8691115071350316e-08 -5.9156542898918835e-05 3.8691115071350316e-08 -0.11218612014214208 0.00036826790650919977 -5.9156542898918835e-05 0.00036826790650919977 0.0214817573937726" free_energy=-23.25029488 pbc="T T T" -Sc 2.30072332 2.09608055 1.69327472 -0.00345796 0.00626249 -0.00135723 -Li 0.05788479 0.46917593 3.04261755 -0.00166627 -0.00434777 0.00493947 -S 4.54283188 2.09915100 1.06385083 -0.00038470 0.00440183 -0.00331931 -S 2.29960432 0.46510362 3.51792421 0.00550893 -0.00631655 -0.00026294 -4 -Lattice="5.02220609 -3.1e-07 -4.986e-05 6e-08 3.66264462 0.00034995 5.015e-05 -0.00033008 3.73365304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.60009122 stress="7.074775560225177e-06 -8.663214666725962e-09 8.387589623726958e-07 -8.663214666725962e-09 1.268758371336734e-05 2.970090774151933e-06 8.387589623726958e-07 2.970090774151933e-06 1.1872916976220554e-05" free_energy=-24.62234691 pbc="T T T" -Sc 2.57611584 2.35386833 0.99863207 -0.00000406 0.00001744 -0.00082416 -Li 0.06500990 0.52220065 2.86346175 -0.00000004 -0.00000125 0.00092189 -S 0.06500359 2.35380906 0.99753320 0.00001088 -0.00001254 0.00006308 -S 2.57612240 0.52236962 2.86487967 -0.00000677 -0.00000365 -0.00016082 -4 -Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.76957596 stress="-0.11750345986574016 0.00010385389965116136 -0.0477271545079832 0.00010385389965116136 -0.030594034149321676 0.010920142244532248 -0.0477271545079832 0.010920142244532248 -0.025225293482200338" free_energy=-21.76965162 pbc="T T T" -Sc 0.59250602 5.29655776 0.06079613 3.92839580 -2.03535795 1.12775377 -Li 2.56391524 1.81121705 1.52123560 -0.03810519 3.80458960 -0.38336625 -S 2.55393123 5.29251110 1.75571950 -3.98320287 -0.94531741 -0.56070212 -S 0.39743501 3.24971722 1.52652602 0.09291226 -0.82391424 -0.18368541 -4 -Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.12112307 stress="0.004065406482306348 0.004204173873562493 0.021971951389742814 0.004204173873562493 -0.03380931545671447 0.005765035352586765 0.021971951389742814 0.005765035352586765 -0.008151702178426895" free_energy=-24.12112342 pbc="T T T" -Sc 0.73738634 4.70842166 -0.24192490 0.00050399 -0.00243225 0.00052090 -Li 2.63497622 2.41860642 1.98738257 0.00232168 0.00271526 -0.00097258 -S 2.41791657 5.53617030 1.65610948 -0.00321986 0.00091007 -0.00094489 -S 0.31750833 2.98680476 1.46271004 0.00039419 -0.00119308 0.00139657 -4 -Lattice="3.40469084 -0.00186889 -1.57060727 0.00979798 6.32911174 0.00263617 -0.30904815 -0.00695531 3.71875558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.93774191 stress="3.023609842453644e-05 -6.8850274412892e-06 -6.797003438086869e-08 -6.8850274412892e-06 -2.446771441492251e-06 -4.595485856187074e-06 -6.797003438086869e-08 -4.595485856187074e-06 -6.299867236210267e-07" free_energy=-24.93774241 pbc="T T T" -Sc 0.70565861 5.28748309 3.43147025 -0.00003213 0.00004673 -0.00034512 -Li 1.93771735 2.61921065 1.66302565 0.00075132 -0.00031422 0.00056967 -S 1.94434105 0.25979332 1.66424624 -0.00072386 0.00008486 -0.00041635 -S -0.22094933 3.76949218 1.47059813 0.00000467 0.00018263 0.00019180 -4 -Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.21905198 free_energy=-29.21905198 pbc="T T T" -Sc 0.73738634 4.70842166 3.29509405 0.07737201 -0.02352737 0.01974319 -Li 2.63497622 2.41860642 1.98738257 -0.00985104 -0.14614447 -0.05172690 -S 2.41791657 0.11997498 1.65610972 -0.09229110 0.06306557 0.04950640 -S 0.31750833 2.98680476 1.46271004 0.02477013 0.10660626 -0.01752269 -4 -Lattice="3.3709261 -1.5e-07 -1.5e-07 0.0 3.3709261 -1.5e-07 0.0 0.0 4.54521817" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.19642311 stress="-1.616727187952985 0.013826856491601104 -0.034038625237690155 0.013826856491601104 -1.4454443071224226 -0.3019566084533394 -0.034038625237690155 -0.3019566084533394 -0.2632393877208173" free_energy=4.18146393 pbc="T T T" -Li 1.42344346 2.30643955 3.00124284 0.24319460 2.70089001 7.11002589 -S 2.55823050 0.81172644 1.71620878 -1.03039298 -19.04702325 -14.94204315 -S 0.93005193 0.96303357 1.82782486 -2.06560930 -6.35763470 -3.10053804 -Sc 3.03383349 2.35964840 2.27260930 2.85280767 22.70376794 10.93255529 -4 -Lattice="5.0067848 -1.96693608 2.26700485 0.0 5.07203607 1.06741102 0.0 0.0 3.27512534" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.94375769 stress="-0.11548787342035344 0.027679415124567522 -0.05017762167185907 0.027679415124567522 0.06319074588009367 -0.02679639618543609 -0.05017762167185907 -0.02679639618543609 -0.083713801592629" free_energy=-16.97237506 pbc="T T T" -Sc 3.70585093 2.55120699 4.11058686 -2.64216318 -0.70857752 -2.27289428 -S 2.36733082 0.02650189 3.84527698 1.61362980 0.28518842 -0.46657568 -S 0.00000000 0.50720361 2.07181631 1.18444237 0.81375067 2.89827905 -Na 0.81224689 2.82086492 3.62822077 -0.15590899 -0.39036157 -0.15880908 -4 -Lattice="5.0067848 -1.96693608 2.26700485 0.0 5.07203607 1.06741102 0.0 0.0 3.27512534" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.38301783 stress="-0.07951751759202802 -0.05199414105069433 -0.007946272467540427 -0.05199414105069433 -0.005129362133555856 -0.017287902788251697 -0.007946272467540427 -0.017287902788251697 -0.07893643040231786" free_energy=-19.39600761 pbc="T T T" -Sc 3.46089824 2.74575620 4.52348713 0.00374294 0.00305728 -0.00384116 -S 2.84820391 0.98228101 2.97779925 0.00061580 0.00010841 0.00188572 -S 0.19134595 -0.14423630 2.77509508 0.00089144 -0.00183687 -0.00539756 -Na 0.38498060 2.32197644 3.37951946 -0.00525018 -0.00132882 0.00735300 -4 -Lattice="4.6735606 -0.55822854 1.91436283 0.83117195 4.87474985 1.61276814 -0.19592747 0.28526215 3.53071759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.96702823 stress="1.0101589169313136e-05 4.020411929855568e-06 -2.442233864357734e-06 4.020411929855568e-06 7.018608219601353e-06 6.767730760286476e-07 -2.442233864357734e-06 6.767730760286476e-07 -2.9066707999238336e-08" free_energy=-20.9684782 pbc="T T T" -Sc 3.62308224 4.06706878 4.87341905 -0.00003691 0.00066616 0.00028377 -S 3.14816605 2.09188811 3.20800766 -0.00013659 -0.00006347 0.00025711 -S 0.77119573 4.69792819 4.82106964 0.00012464 -0.00001478 0.00016618 -Na 0.60494986 2.28603672 3.48805172 0.00004886 -0.00058791 -0.00070706 -4 -Lattice="3.1243371 -9e-08 1.38808883 0.0 2.96571758 -1.3e-07 0.0 0.0 5.00595269" Properties=species:S:1:pos:R:3:forces:R:3 energy=5.64837694 stress="-1.1596331444671149 -0.17358603000406486 0.07521975164624747 -0.17358603000406486 -2.188236842252392 0.13043681313714997 0.07521975164624747 0.13043681313714997 -0.645190304477073" free_energy=5.64836427 pbc="T T T" -Li 0.79009817 2.42074942 2.12500265 2.43246979 -2.35787276 -3.88154501 -S 2.78040857 1.34740801 2.48412441 21.91112768 20.04467670 -25.08511036 -S 0.46220696 0.89652556 3.12793817 -10.61192384 5.29828961 10.41539045 -Sc 2.18703597 0.00000006 2.97404326 -13.73167363 -22.98509356 18.55126492 -4 -Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.0298595 stress="-0.8921982448453415 -0.06702786947195478 -0.025229299207859223 -0.06702786947195478 -0.7343056036684368 0.005775007112124752 -0.025229299207859223 0.005775007112124752 -0.321102793163414" free_energy=-11.04677751 pbc="T T T" -Li 0.97055121 2.63083091 3.22177282 -1.23171368 -3.35381335 3.39600315 -S 2.74014725 1.87334478 1.48573632 1.73852290 -3.24325579 -6.27748116 -S 0.48960885 3.36201537 1.48813395 -6.76962180 0.63404176 -8.82711590 -Sc 2.21656871 0.00000009 2.21656880 6.26281258 5.96302738 11.70859390 -4 -Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99632815 stress="-0.2736290482388245 1.4404778911625972e-07 -1.1726410032508697e-05 1.4404778911625972e-07 -0.2735189837816912 2.7424816608583484e-06 -1.1726410032508697e-05 2.7424816608583484e-06 0.04924228970499281" free_energy=-20.02795948 pbc="T T T" -Li 0.68102315 1.96631190 3.16200046 -0.00115649 0.00143741 -0.00819960 -S 2.52724050 1.96664615 1.14164126 0.00172552 -0.00029962 -0.00170938 -S 0.68055682 3.81377485 1.14369565 -0.00014691 -0.00010546 0.00593619 -Sc 2.52805554 0.11945824 2.96487454 -0.00042212 -0.00103232 0.00397279 -4 -Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99632815 stress="-0.2736290482388245 1.4404778911625972e-07 -1.1726410032508697e-05 1.4404778911625972e-07 -0.2735189837816912 2.7424816608583484e-06 -1.1726410032508697e-05 2.7424816608583484e-06 0.04924228970499281" free_energy=-20.02795948 pbc="T T T" -Li 0.68102315 1.96631190 3.16200046 -0.00115649 0.00143741 -0.00819960 -S 2.52724050 1.96664615 1.14164126 0.00172552 -0.00029962 -0.00170938 -S 0.68055682 3.81377485 1.14369565 -0.00014691 -0.00010546 0.00593619 -Sc 2.52805554 0.11945824 2.96487454 -0.00042212 -0.00103232 0.00397279 -16 -Lattice="6.56531079 -1.9e-07 2.74037277 0.0 6.18037143 -2.7e-07 0.0 0.0 8.87918997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.67478883 stress="-0.001979344323734124 -0.003404814662241263 -0.006914803184725139 -0.003404814662241263 -0.0695079498129199 0.008362881430206925 -0.006914803184725139 0.008362881430206925 -0.019971153775807236" free_energy=-78.77849874 pbc="T T T" -Sc 0.59295740 2.67894316 5.78098426 -1.58632544 -1.75755830 -0.87623569 -Sc 1.09421849 5.15030947 4.15639110 -1.92158236 -0.86974162 0.47887473 -Sc 2.18843691 2.57515472 8.31278241 -0.41770826 -2.11780666 0.43916377 -Sc 3.28265539 5.15030941 2.11011863 -0.29408347 -2.27054729 0.36061158 -S 2.73554618 1.03006185 1.14182195 -0.03433926 1.29661492 0.61428070 -S 2.73554618 4.63527849 8.54114674 1.38683272 3.32593437 -0.40788053 -S 6.01820158 0.51503076 7.69153581 0.15255846 -0.89731336 -0.73329518 -S 6.01820158 3.09018554 6.21167076 1.25526386 1.92403200 0.73583682 -S 4.37687388 2.06012366 4.78664506 -0.43127210 -1.28622575 0.98643735 -S 4.37687388 1.03006180 2.56684761 -0.85667967 -0.21058787 -0.08612139 -S 0.54710921 1.03006191 7.62768929 0.61253000 0.08105036 -0.10684691 -S 4.92398309 3.60521650 2.79521189 0.75305695 2.16926544 -1.12764169 -Li 3.28265539 4.12024755 5.80978119 0.97321864 -0.58603632 0.05834088 -Li 0.54710921 1.03006191 2.44816184 -0.54848431 0.78558407 -0.24405717 -Li 5.47109230 5.15030935 9.68296869 0.75096530 0.48525248 -0.20825739 -Li 3.28265539 0.51503084 6.54971382 0.20604893 -0.07191647 0.11679012 -16 -Lattice="6.56531079 -1.9e-07 2.74037277 0.0 6.18037143 -2.7e-07 0.0 0.0 8.87918997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.67478883 stress="-0.001979344323734124 -0.003404814662241263 -0.006914803184725139 -0.003404814662241263 -0.0695079498129199 0.008362881430206925 -0.006914803184725139 0.008362881430206925 -0.019971153775807236" free_energy=-78.77849874 pbc="T T T" -Sc 0.59295740 2.67894316 5.78098426 -1.58632544 -1.75755830 -0.87623569 -Sc 1.09421849 5.15030947 4.15639110 -1.92158236 -0.86974162 0.47887473 -Sc 2.18843691 2.57515472 8.31278241 -0.41770826 -2.11780666 0.43916377 -Sc 3.28265539 5.15030941 2.11011863 -0.29408347 -2.27054729 0.36061158 -S 2.73554618 1.03006185 1.14182195 -0.03433926 1.29661492 0.61428070 -S 2.73554618 4.63527849 8.54114674 1.38683272 3.32593437 -0.40788053 -S 6.01820158 0.51503076 7.69153581 0.15255846 -0.89731336 -0.73329518 -S 6.01820158 3.09018554 6.21167076 1.25526386 1.92403200 0.73583682 -S 4.37687388 2.06012366 4.78664506 -0.43127210 -1.28622575 0.98643735 -S 4.37687388 1.03006180 2.56684761 -0.85667967 -0.21058787 -0.08612139 -S 0.54710921 1.03006191 7.62768929 0.61253000 0.08105036 -0.10684691 -S 4.92398309 3.60521650 2.79521189 0.75305695 2.16926544 -1.12764169 -Li 3.28265539 4.12024755 5.80978119 0.97321864 -0.58603632 0.05834088 -Li 0.54710921 1.03006191 2.44816184 -0.54848431 0.78558407 -0.24405717 -Li 5.47109230 5.15030935 9.68296869 0.75096530 0.48525248 -0.20825739 -Li 3.28265539 0.51503084 6.54971382 0.20604893 -0.07191647 0.11679012 -4 -Lattice="2.78130134 -3.12197808 -1.97714651 0.0 4.18119413 -1.97714651 0.0 0.0 4.6250938" Properties=species:S:1:pos:R:3:forces:R:3 energy=23.88331298 stress="-0.42187905254946034 -0.1856291393026923 -0.44436276017715814 -0.1856291393026923 -0.9932329610298606 -0.4035293042892965 -0.44436276017715814 -0.4035293042892965 -0.7052049219179319" free_energy=23.88295862 pbc="T T T" -Li 2.55198088 -1.43177342 0.19880183 0.93461802 0.15847439 -0.82009633 -S 1.24679667 -1.38465654 1.83991976 -8.00197319 13.66468491 -5.01481929 -S 2.38972699 -2.56789431 2.81329702 31.44175674 35.10558322 47.25679875 -Sc 1.94691094 0.93102641 0.12005785 -24.37440156 -48.92874253 -41.42188313 -4 -Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.06623863 stress="-0.32721529362863117 -0.009499276691729891 0.055010381268696645 -0.009499276691729891 -0.1013783832389823 0.006946383654283318 0.055010381268696645 0.006946383654283318 -0.19251726062884764" free_energy=-17.07175928 pbc="T T T" -Sc 4.34479326 0.22333412 3.16649952 -3.67577813 1.50854162 3.70509241 -Li 2.61813137 3.92072663 1.74491803 0.98402266 -1.17656994 -0.46276501 -S 0.75649378 0.27262771 1.63572930 6.54172459 1.12937822 -3.10959476 -S 4.78076989 2.39398803 1.45436085 -3.84996912 -1.46134990 -0.13273264 -4 -Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.03227857 stress="0.026861390898658157 -5.077592504088548e-07 0.018426705905406758 -5.077592504088548e-07 0.03109240218792238 -5.025663148161199e-08 0.018426705905406758 -5.025663148161199e-08 -0.07365994805932947" free_energy=-24.0562923 pbc="T T T" -Sc 4.55934789 0.70519794 3.75175555 -0.00365019 0.00000081 -0.00617866 -Li 1.76519570 2.70012330 1.85447544 0.00870960 0.00000433 0.00418054 -S 1.76859679 0.70517240 0.25863025 -0.00135574 -0.00000401 0.00720462 -S 4.40704797 2.70018288 2.13664647 -0.00370368 -0.00000112 -0.00520650 -4 -Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.03227857 stress="0.026861390898658157 -5.077592504088548e-07 0.018426705905406758 -5.077592504088548e-07 0.03109240218792238 -5.025663148161199e-08 0.018426705905406758 -5.025663148161199e-08 -0.07365994805932947" free_energy=-24.0562923 pbc="T T T" -Sc 4.55934789 0.70519794 3.75175555 -0.00365019 0.00000081 -0.00617866 -Li 1.76519570 2.70012330 1.85447544 0.00870960 0.00000433 0.00418054 -S 1.76859679 0.70517240 0.25863025 -0.00135574 -0.00000401 0.00720462 -S 4.40704797 2.70018288 2.13664647 -0.00370368 -0.00000112 -0.00520650 -4 -Lattice="3.67742792 -1.6e-07 -1.6e-07 0.0 3.93849974 -1.7e-07 0.0 0.0 5.25449413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.13140123 stress="-0.11946986538501861 -0.05698726723674834 -0.014785135784949784 -0.05698726723674834 -0.03960669565151603 0.018691466166225062 -0.014785135784949784 0.018691466166225062 -0.03628727446476543" free_energy=-17.16804198 pbc="T T T" -Sc 0.70464149 0.48931421 0.41902000 0.22735802 0.83697383 -0.00230358 -Li 0.17305877 3.82855639 2.97932763 -2.32559728 -3.15499219 0.13895729 -S 1.25445999 1.40174784 3.12914998 1.50653408 0.59649177 4.69413942 -S 2.94194234 1.96925002 2.10179786 0.59170519 1.72152659 -4.83079313 -4 -Lattice="3.67742792 -1.6e-07 -1.6e-07 0.0 3.93849974 -1.7e-07 0.0 0.0 5.25449413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.39672672 stress="0.015425840115966321 6.12336984114854e-06 -2.534052705108603e-09 6.12336984114854e-06 0.04652700379735813 -0.0003891042797071378 -2.534052705108603e-09 -0.0003891042797071378 0.03829780569345829" free_energy=-24.41586955 pbc="T T T" -Sc 1.26872241 0.90890777 0.70921364 -0.00006483 0.00889099 -0.00179845 -Li -0.57044280 2.92060806 3.51561320 0.00019868 -0.00490410 0.00225745 -S 1.26889621 0.94431560 3.51381890 -0.00077800 -0.00389081 0.00417474 -S 3.10692676 2.91503701 0.89064974 0.00064415 -0.00009608 -0.00463374 -4 -Lattice="3.70555428 1.34e-06 1.14e-06 -1.55e-06 3.71319198 1.169e-05 1.62e-06 -2.616e-05 5.0476269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.67302069 stress="-1.4108931379059105e-06 -2.0572014078911222e-08 4.450196006754763e-09 -2.0572014078911222e-08 -2.331003930225369e-06 -4.995329413809407e-07 4.450196006754763e-09 -4.995329413809407e-07 -8.180870841477705e-07" free_energy=-24.69554121 pbc="T T T" -Sc 1.27821342 0.88308288 0.81024784 -0.00000256 0.00075509 0.00022995 -Li 3.13103014 2.74153612 3.33451690 0.00001360 -0.00071789 -0.00035788 -S 1.27822861 0.88431695 3.33423332 -0.00000584 -0.00045948 0.00018316 -S 3.13099298 2.74003972 0.81059174 -0.00000520 0.00042228 -0.00005523 -4 -Lattice="3.70555428 1.34e-06 1.14e-06 -1.55e-06 3.71319198 1.169e-05 1.62e-06 -2.616e-05 5.0476269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.84412869 free_energy=-29.84658552 pbc="T T T" -Sc 1.27821342 0.88308288 0.81024784 -0.00007947 0.00092594 0.00019651 -Li 3.13103014 2.74153612 3.33451690 0.00029662 -0.00092736 -0.00048307 -S 1.27822861 0.88431695 3.33423332 -0.00010822 -0.00092658 0.00044542 -S 3.13099298 2.74003972 0.81059174 -0.00010893 0.00092800 -0.00015887 -4 -Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.18777987 stress="-0.9533728356848086 -0.35368918490837087 0.013648717829299637 -0.35368918490837087 -0.8861027821646267 -0.059880287849972354 0.013648717829299637 -0.059880287849972354 -0.14208501433901338" free_energy=-9.20643129 pbc="T T T" -Li 3.04635672 1.64133214 0.37935983 -0.61199151 -0.08519875 -0.94125156 -S 0.81428586 1.76968349 1.82724741 -18.28485775 -22.65588323 -3.47068776 -S 1.87077471 2.87303512 1.86518128 16.52932563 17.85529453 1.20682686 -Sc 3.86480420 0.00000019 2.06932604 2.36752364 4.88578745 3.20511247 -4 -Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64899691 stress="-0.3915771835546685 -0.015559394786045802 0.12065748483052638 -0.015559394786045802 -0.5240583292563297 0.06515556704221258 0.12065748483052638 0.06515556704221258 -0.33983239326519077" free_energy=-17.64962398 pbc="T T T" -Li 2.33032299 2.08403000 0.27310790 -0.00390190 0.00113387 0.00127486 -S 0.86943116 2.72202649 1.31067080 -0.00149122 0.00005365 -0.00038971 -S 2.53506094 0.42373532 3.07378071 0.00115965 0.00007173 0.00049243 -Sc 3.86140639 1.05425913 1.48355515 0.00423347 -0.00125925 -0.00137759 -4 -Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64899691 stress="-0.3915771835546685 -0.015559394786045802 0.12065748483052638 -0.015559394786045802 -0.5240583292563297 0.06515556704221258 0.12065748483052638 0.06515556704221258 -0.33983239326519077" free_energy=-17.64962398 pbc="T T T" -Li 2.33032299 2.08403000 0.27310790 -0.00390190 0.00113387 0.00127486 -S 0.86943116 2.72202649 1.31067080 -0.00149122 0.00005365 -0.00038971 -S 2.53506094 0.42373532 3.07378071 0.00115965 0.00007173 0.00049243 -Sc 3.86140639 1.05425913 1.48355515 0.00423347 -0.00125925 -0.00137759 -16 -Lattice="6.71910427 -2.9e-07 -2.9e-07 0.0 6.08097418 -2.7e-07 0.0 0.0 8.04429847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.97902199 stress="-0.05437498063509379 -0.00778057237770424 0.0042892162267157705 -0.00778057237770424 -0.01241377079267889 0.007022343176111337 0.0042892162267157705 0.007022343176111337 -0.056455171842936934" free_energy=-75.07692378 pbc="T T T" -Sc 6.71276070 4.49819707 4.92024785 -0.20754816 1.58599464 1.04895327 -Sc 2.23970140 2.53373917 4.69250720 -1.28548195 -2.07500144 -0.89345208 -Sc 5.03932820 4.56073042 7.37393987 2.28854345 0.91514958 -2.46028659 -Sc 6.15917894 4.05398254 2.01107417 -0.30638747 -2.01795421 -0.65070838 -S 5.03932820 -0.00000022 1.34071622 -0.76470613 -0.23649473 -0.05924215 -S 6.15917894 -0.00000027 3.35179079 0.85971060 0.26884218 0.40504345 -S 1.11985073 2.02699132 2.01107448 0.82530301 1.04934363 -0.61134369 -S 2.79962680 1.52024342 0.67035799 -2.14908207 0.83555913 0.89852674 -S 3.35955213 3.04048695 6.70358175 -0.31383609 -0.75577146 -2.18623016 -S 6.15917894 0.50674756 6.70358174 1.33631667 -0.29572776 -1.38474673 -S 3.35955213 0.50674768 4.02214907 -0.97556984 -0.04078597 0.85539889 -S 3.35955213 4.56073049 0.67035783 -2.07405082 0.83052873 3.77593551 -Li 0.55992533 3.04048707 7.37394013 1.14890164 -1.49938760 0.60192757 -Li 4.47940287 3.54723472 4.02214888 -0.44924844 0.00955644 0.28235408 -Li 1.67977607 5.06747839 2.68143250 1.53607084 1.02296110 -0.01462373 -Li 2.23970140 5.57422626 6.03322351 0.53106478 0.40318773 0.39249401 -16 -Lattice="6.71910427 -2.9e-07 -2.9e-07 0.0 6.08097418 -2.7e-07 0.0 0.0 8.04429847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.97902199 stress="-0.05437498063509379 -0.00778057237770424 0.0042892162267157705 -0.00778057237770424 -0.01241377079267889 0.007022343176111337 0.0042892162267157705 0.007022343176111337 -0.056455171842936934" free_energy=-75.07692378 pbc="T T T" -Sc 6.71276070 4.49819707 4.92024785 -0.20754816 1.58599464 1.04895327 -Sc 2.23970140 2.53373917 4.69250720 -1.28548195 -2.07500144 -0.89345208 -Sc 5.03932820 4.56073042 7.37393987 2.28854345 0.91514958 -2.46028659 -Sc 6.15917894 4.05398254 2.01107417 -0.30638747 -2.01795421 -0.65070838 -S 5.03932820 -0.00000022 1.34071622 -0.76470613 -0.23649473 -0.05924215 -S 6.15917894 -0.00000027 3.35179079 0.85971060 0.26884218 0.40504345 -S 1.11985073 2.02699132 2.01107448 0.82530301 1.04934363 -0.61134369 -S 2.79962680 1.52024342 0.67035799 -2.14908207 0.83555913 0.89852674 -S 3.35955213 3.04048695 6.70358175 -0.31383609 -0.75577146 -2.18623016 -S 6.15917894 0.50674756 6.70358174 1.33631667 -0.29572776 -1.38474673 -S 3.35955213 0.50674768 4.02214907 -0.97556984 -0.04078597 0.85539889 -S 3.35955213 4.56073049 0.67035783 -2.07405082 0.83052873 3.77593551 -Li 0.55992533 3.04048707 7.37394013 1.14890164 -1.49938760 0.60192757 -Li 4.47940287 3.54723472 4.02214888 -0.44924844 0.00955644 0.28235408 -Li 1.67977607 5.06747839 2.68143250 1.53607084 1.02296110 -0.01462373 -Li 2.23970140 5.57422626 6.03322351 0.53106478 0.40318773 0.39249401 -16 -Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.45358895 stress="-0.07357436971658 -0.015419151134326676 -0.010052955467517456 -0.015419151134326676 -0.025057184762784925 -0.0024449149420518123 -0.010052955467517456 -0.0024449149420518123 -0.03302608698258194" free_energy=-70.56050931 pbc="T T T" -Sc 8.97403938 5.11040674 2.59409431 1.73967906 -0.55756509 -1.47744824 -Sc 0.78432332 -0.00000003 2.68580389 3.11180397 0.23144988 -3.08498342 -Sc 6.27458686 3.92078795 3.06948979 -0.17604722 0.30501342 -0.14946748 -Sc 3.92161680 3.26732338 -0.00000031 -3.90328490 -1.05783510 -0.12482212 -S 6.27458686 -0.00000027 0.76737230 0.18810804 0.13640300 0.30642677 -S 5.49026344 -0.00000024 3.06949000 0.54177820 0.30059606 -0.71825825 -S 3.92161680 7.18811160 0.38368578 0.08360401 1.37703921 0.50741457 -S 1.56864674 1.96039404 3.83686261 0.65839313 0.18095802 -1.56250837 -S 1.56864674 -0.00000007 0.38368619 9.70494369 -1.47782649 3.68097488 -S 1.56864674 3.92078816 1.15105859 1.00591757 0.88597832 1.92551271 -S 5.49026344 4.57425266 0.76737213 2.09753392 1.16043746 1.17321648 -S 8.62755692 3.92078785 -0.00000055 -1.73860658 0.07438504 -0.64399499 -Li 8.62755692 2.61385841 2.30211718 0.71408441 -0.86832564 -0.31303730 -Li 3.92161680 1.96039394 2.30211741 -0.28876032 -1.49115905 0.10407745 -Li 7.84323350 7.18811143 3.45317584 -3.31018671 0.39948343 0.17431567 -Li 0.00000000 0.00000000 0.00000000 -10.42896027 0.40096753 0.20258164 -16 -Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.45358895 stress="-0.07357436971658 -0.015419151134326676 -0.010052955467517456 -0.015419151134326676 -0.025057184762784925 -0.0024449149420518123 -0.010052955467517456 -0.0024449149420518123 -0.03302608698258194" free_energy=-70.56050931 pbc="T T T" -Sc 8.97403938 5.11040674 2.59409431 1.73967906 -0.55756509 -1.47744824 -Sc 0.78432332 -0.00000003 2.68580389 3.11180397 0.23144988 -3.08498342 -Sc 6.27458686 3.92078795 3.06948979 -0.17604722 0.30501342 -0.14946748 -Sc 3.92161680 3.26732338 -0.00000031 -3.90328490 -1.05783510 -0.12482212 -S 6.27458686 -0.00000027 0.76737230 0.18810804 0.13640300 0.30642677 -S 5.49026344 -0.00000024 3.06949000 0.54177820 0.30059606 -0.71825825 -S 3.92161680 7.18811160 0.38368578 0.08360401 1.37703921 0.50741457 -S 1.56864674 1.96039404 3.83686261 0.65839313 0.18095802 -1.56250837 -S 1.56864674 -0.00000007 0.38368619 9.70494369 -1.47782649 3.68097488 -S 1.56864674 3.92078816 1.15105859 1.00591757 0.88597832 1.92551271 -S 5.49026344 4.57425266 0.76737213 2.09753392 1.16043746 1.17321648 -S 8.62755692 3.92078785 -0.00000055 -1.73860658 0.07438504 -0.64399499 -Li 8.62755692 2.61385841 2.30211718 0.71408441 -0.86832564 -0.31303730 -Li 3.92161680 1.96039394 2.30211741 -0.28876032 -1.49115905 0.10407745 -Li 7.84323350 7.18811143 3.45317584 -3.31018671 0.39948343 0.17431567 -Li 0.00000000 0.00000000 0.00000000 -10.42896027 0.40096753 0.20258164 -16 -Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.45358895 stress="-0.07357436971658 -0.015419151134326676 -0.010052955467517456 -0.015419151134326676 -0.025057184762784925 -0.0024449149420518123 -0.010052955467517456 -0.0024449149420518123 -0.03302608698258194" free_energy=-70.56050931 pbc="T T T" -Sc 8.97403938 5.11040674 2.59409431 1.73967906 -0.55756509 -1.47744824 -Sc 0.78432332 -0.00000003 2.68580389 3.11180397 0.23144988 -3.08498342 -Sc 6.27458686 3.92078795 3.06948979 -0.17604722 0.30501342 -0.14946748 -Sc 3.92161680 3.26732338 -0.00000031 -3.90328490 -1.05783510 -0.12482212 -S 6.27458686 -0.00000027 0.76737230 0.18810804 0.13640300 0.30642677 -S 5.49026344 -0.00000024 3.06949000 0.54177820 0.30059606 -0.71825825 -S 3.92161680 7.18811160 0.38368578 0.08360401 1.37703921 0.50741457 -S 1.56864674 1.96039404 3.83686261 0.65839313 0.18095802 -1.56250837 -S 1.56864674 -0.00000007 0.38368619 9.70494369 -1.47782649 3.68097488 -S 1.56864674 3.92078816 1.15105859 1.00591757 0.88597832 1.92551271 -S 5.49026344 4.57425266 0.76737213 2.09753392 1.16043746 1.17321648 -S 8.62755692 3.92078785 -0.00000055 -1.73860658 0.07438504 -0.64399499 -Li 8.62755692 2.61385841 2.30211718 0.71408441 -0.86832564 -0.31303730 -Li 3.92161680 1.96039394 2.30211741 -0.28876032 -1.49115905 0.10407745 -Li 7.84323350 7.18811143 3.45317584 -3.31018671 0.39948343 0.17431567 -Li 0.00000000 0.00000000 0.00000000 -10.42896027 0.40096753 0.20258164 -16 -Lattice="6.78896698 -3e-07 -3e-07 0.0 6.78896698 -3e-07 0.0 0.0 7.82772264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.73868504 stress="-0.0511908730818 -0.015457419568158513 -0.0006504127550429926 -0.015457419568158513 -0.03095238424789777 0.0006834774429882881 -0.0006504127550429926 0.0006834774429882881 -0.018362366975065526" free_energy=-73.84548103 pbc="T T T" -Sc 1.98395530 4.29259435 7.38269950 -3.58172271 1.11979507 -0.75837308 -Sc 0.56574723 1.69724172 -0.00000010 -1.26352929 -1.07367017 2.61296975 -Sc 1.69724174 2.26298890 5.21848161 0.11486415 -1.64062448 -2.29900993 -Sc 3.96023072 3.96023054 5.21848144 2.53690050 -0.26512621 -2.68730127 -S 5.09172524 5.65747224 3.91386085 -0.67049381 -0.92308465 0.19463747 -S 2.82873626 0.56574710 3.26155098 -1.32683066 0.34805157 0.84863748 -S 5.09172524 0.56574700 1.30462022 -0.02869123 1.20413995 -0.73161069 -S 5.09172524 2.82873604 3.26155078 -0.36100334 0.41060164 0.75830009 -S 0.56574723 0.56574720 3.91386127 1.08480893 -0.26576732 0.21561970 -S 0.56574723 6.22321973 0.65230989 1.24165001 -0.12746539 -0.36101895 -S 0.00000000 3.96023072 0.65231002 -1.97830914 -1.30561939 0.90580006 -S 3.96023072 5.09172506 7.17541205 3.51935286 2.05822791 2.16145606 -Li 3.39448349 5.09172508 1.95693029 0.86075876 0.66721720 0.35553751 -Li 5.65747246 1.69724150 5.87079166 -0.69854524 -0.79511601 -1.27673254 -Li 1.69724174 5.09172516 4.56617121 -1.13848857 1.69393972 -0.78411032 -Li 3.39448349 2.26298882 -0.00000025 1.68927879 -1.10549944 0.84519867 -16 -Lattice="6.76135659 0.22044454 0.19895795 0.27299766 7.90489759 -0.37249357 0.22190916 -0.30969319 7.70209744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.04577748 stress="0.0002957466073643009 -0.00033221014031164175 0.00044890392274035115 -0.00033221014031164175 9.743782175653627e-05 -0.00015397130803021143 0.00044890392274035115 -0.00015397130803021143 0.00022365171563986413" free_energy=-87.08022383 pbc="T T T" -Sc 1.93019514 5.48044360 7.16799537 -0.01807445 -0.00532978 -0.03130534 -Sc 0.08785275 1.73360488 0.27965641 -0.02527595 -0.00991108 -0.03512741 -Sc 1.81349085 2.88088227 4.71274372 -0.04068106 0.05724215 -0.02675738 -Sc 4.62131028 4.95536418 5.28374693 0.04287274 -0.01338598 0.05234512 -S 5.13367051 6.40622924 3.52638706 0.03219351 0.00871899 0.04499355 -S 2.54249942 1.11310072 3.33928005 -0.08664634 0.07079284 -0.05668323 -S 4.89052854 0.79621400 0.55775181 0.02975977 -0.05123215 -0.05346725 -S 5.16914506 2.87736627 4.43692874 -0.04541093 0.01898572 0.01525854 -S 0.97416717 0.56660589 4.63414598 0.05706615 0.05917577 0.01651610 -S 2.14532070 8.13326791 -0.25619410 0.01268765 -0.02181800 0.00340189 -S 0.47900927 4.11532088 0.64021607 0.02755236 -0.03008129 -0.07928420 -S 4.08038166 4.58921536 7.67955678 0.02353725 -0.06118195 0.02877108 -Li 4.94734757 6.61363107 1.22980249 0.02667784 -0.05041609 0.01501649 -Li 4.99790828 0.64108461 4.53354146 -0.05233360 0.00871573 0.04384012 -Li 1.81186615 6.17199104 3.66745103 0.05396042 0.05868824 0.03434117 -Li 3.36091013 2.58684178 0.53560132 -0.03788536 -0.03896312 0.02814075 -16 -Lattice="6.76135659 0.22044454 0.19895795 0.27299766 7.90489759 -0.37249357 0.22190916 -0.30969319 7.70209744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.04577748 stress="0.0002957466073643009 -0.00033221014031164175 0.00044890392274035115 -0.00033221014031164175 9.743782175653627e-05 -0.00015397130803021143 0.00044890392274035115 -0.00015397130803021143 0.00022365171563986413" free_energy=-87.08022383 pbc="T T T" -Sc 1.93019514 5.48044360 7.16799537 -0.01807445 -0.00532978 -0.03130534 -Sc 0.08785275 1.73360488 0.27965641 -0.02527595 -0.00991108 -0.03512741 -Sc 1.81349085 2.88088227 4.71274372 -0.04068106 0.05724215 -0.02675738 -Sc 4.62131028 4.95536418 5.28374693 0.04287274 -0.01338598 0.05234512 -S 5.13367051 6.40622924 3.52638706 0.03219351 0.00871899 0.04499355 -S 2.54249942 1.11310072 3.33928005 -0.08664634 0.07079284 -0.05668323 -S 4.89052854 0.79621400 0.55775181 0.02975977 -0.05123215 -0.05346725 -S 5.16914506 2.87736627 4.43692874 -0.04541093 0.01898572 0.01525854 -S 0.97416717 0.56660589 4.63414598 0.05706615 0.05917577 0.01651610 -S 2.14532070 8.13326791 -0.25619410 0.01268765 -0.02181800 0.00340189 -S 0.47900927 4.11532088 0.64021607 0.02755236 -0.03008129 -0.07928420 -S 4.08038166 4.58921536 7.67955678 0.02353725 -0.06118195 0.02877108 -Li 4.94734757 6.61363107 1.22980249 0.02667784 -0.05041609 0.01501649 -Li 4.99790828 0.64108461 4.53354146 -0.05233360 0.00871573 0.04384012 -Li 1.81186615 6.17199104 3.66745103 0.05396042 0.05868824 0.03434117 -Li 3.36091013 2.58684178 0.53560132 -0.03788536 -0.03896312 0.02814075 -16 -Lattice="6.43185997 -3.33823645 3.32617098 0.0 11.14799619 4.69571651 0.0 0.0 5.19949639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.24154471 stress="0.011341074332321203 0.0077033977713626125 -0.005811450653518362 0.0077033977713626125 -0.015521204346112002 -0.010914982532492588 -0.005811450653518362 -0.010914982532492588 -0.01734254200771321" free_energy=-68.42384655 pbc="T T T" -Sc 0.08595711 1.91610540 5.69076621 0.40913863 0.29884178 0.19577352 -Sc 1.60796499 1.02344029 2.91403628 0.90839501 0.87490172 0.09347992 -Sc 0.00000000 10.21899654 6.03757226 -1.88887347 -1.61645347 1.25418903 -Sc 3.21592998 2.97588022 4.48621680 0.76620002 -0.71735884 -0.91760869 -S 2.67994168 3.25406658 7.24207544 -0.79650270 -1.90629090 -0.14431922 -S 5.35988329 4.65013380 8.93532637 -1.22243239 0.00656234 0.81842624 -S 1.07197668 8.73362404 4.46745892 1.01343195 2.03897524 -0.71671001 -S 0.00000000 6.50299774 4.03904205 -0.54217172 -1.58009776 -0.29140877 -S 2.14395330 7.24825167 8.09684198 -0.36394687 0.08330847 -0.23203906 -S 0.53598831 5.29581174 7.39124420 -0.77613672 -0.67769685 -0.34068310 -S 3.21592998 4.83387952 5.70212754 0.29006876 2.72240902 1.24030057 -S 3.75191829 7.34269220 10.61956851 1.60999296 -0.24380981 -0.03388340 -Li 2.14395330 -0.18374583 5.39965563 1.19775991 -0.29548732 -0.37688626 -Li 5.35988329 0.93413500 9.10325300 0.28564344 1.22369323 0.33105667 -Li 5.89587166 7.15894645 12.11960193 -1.04882102 -0.47168547 -0.66340810 -Li 4.82389498 1.21232136 6.65961525 0.15825423 0.26018861 -0.21627933 -16 -Lattice="6.43185997 -3.33823645 3.32617098 0.0 11.14799619 4.69571651 0.0 0.0 5.19949639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.24154471 stress="0.011341074332321203 0.0077033977713626125 -0.005811450653518362 0.0077033977713626125 -0.015521204346112002 -0.010914982532492588 -0.005811450653518362 -0.010914982532492588 -0.01734254200771321" free_energy=-68.42384655 pbc="T T T" -Sc 0.08595711 1.91610540 5.69076621 0.40913863 0.29884178 0.19577352 -Sc 1.60796499 1.02344029 2.91403628 0.90839501 0.87490172 0.09347992 -Sc 0.00000000 10.21899654 6.03757226 -1.88887347 -1.61645347 1.25418903 -Sc 3.21592998 2.97588022 4.48621680 0.76620002 -0.71735884 -0.91760869 -S 2.67994168 3.25406658 7.24207544 -0.79650270 -1.90629090 -0.14431922 -S 5.35988329 4.65013380 8.93532637 -1.22243239 0.00656234 0.81842624 -S 1.07197668 8.73362404 4.46745892 1.01343195 2.03897524 -0.71671001 -S 0.00000000 6.50299774 4.03904205 -0.54217172 -1.58009776 -0.29140877 -S 2.14395330 7.24825167 8.09684198 -0.36394687 0.08330847 -0.23203906 -S 0.53598831 5.29581174 7.39124420 -0.77613672 -0.67769685 -0.34068310 -S 3.21592998 4.83387952 5.70212754 0.29006876 2.72240902 1.24030057 -S 3.75191829 7.34269220 10.61956851 1.60999296 -0.24380981 -0.03388340 -Li 2.14395330 -0.18374583 5.39965563 1.19775991 -0.29548732 -0.37688626 -Li 5.35988329 0.93413500 9.10325300 0.28564344 1.22369323 0.33105667 -Li 5.89587166 7.15894645 12.11960193 -1.04882102 -0.47168547 -0.66340810 -Li 4.82389498 1.21232136 6.65961525 0.15825423 0.26018861 -0.21627933 -16 -Lattice="6.67478847 1.48500582 1.97446975 0.0 6.83798533 1.97446975 0.0 0.0 7.1173432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.20599325 stress="-0.04968852246779708 -0.004000741458079327 -0.009302671650868219 -0.004000741458079327 -0.04092293042402632 -0.003760074146501989 -0.009302671650868219 -0.003760074146501989 -0.014932691626753267" free_energy=-75.33085552 pbc="T T T" -Sc 5.75856469 2.88347262 2.74730958 -1.32714842 -2.54352219 1.94263030 -Sc 4.44985900 4.40899655 7.64155545 -0.76928927 0.59034752 -0.90083027 -Sc 0.55623235 1.83324681 5.40305207 0.94587321 -0.58762923 0.18317019 -Sc 1.66869712 0.37125146 1.67984133 1.79097963 -3.53621997 -3.78240254 -S 0.00000000 0.56983209 3.13009883 -3.61976064 -0.14485602 1.86167167 -S 4.44985900 4.40899655 4.67599576 0.93358735 -0.37922377 0.52128552 -S 3.89362659 6.56457448 9.32139676 0.68539024 0.43559560 -0.02115876 -S 3.89362659 6.56457448 6.94894898 1.17263300 1.06993773 0.79343647 -S 2.22492947 1.06483402 3.78825541 1.19649106 0.65920735 0.25576807 -S 2.22492947 5.05365884 7.31247715 -1.95888480 -0.75556632 -0.46118746 -S 2.22492947 3.34416251 4.44641200 -0.51049929 0.45208250 -0.22934127 -S 6.11855612 7.05957643 4.64154595 0.88317763 1.64193885 -0.13676700 -Li 6.11855612 5.35008009 9.48593592 0.48033475 1.96984018 1.21517966 -Li 2.22492947 2.77433036 1.31631315 -0.26337405 1.28425305 0.26516425 -Li 4.44985900 2.12966813 6.39028696 0.05437149 -1.11569128 -0.79757661 -Li 0.00000000 4.55865691 4.87498477 0.30611812 0.95950599 -0.70904221 -16 -Lattice="7.18129555 1.43155758 2.50267529 -0.2005218 7.73725694 2.31817508 0.56513902 0.43318554 6.74440672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.80401969 stress="4.05921913699666e-05 0.0002037228953178843 -8.998740721107895e-05 0.0002037228953178843 0.00023534791676820357 -0.00012511077580192837 -8.998740721107895e-05 -0.00012511077580192837 -5.061164852069224e-05" free_energy=-82.01027836 pbc="T T T" -Sc 5.84482290 2.65111240 3.77692366 -0.00875230 0.01263298 0.01208211 -Sc 5.10876799 5.18198378 7.79453767 -0.02696293 -0.02784452 0.00031424 -Sc 1.18075752 2.28882627 5.25896768 0.02143730 -0.02564839 -0.02192228 -Sc 2.00101829 0.25446589 1.22007879 0.01210611 0.00165268 0.01835919 -S -0.15302285 1.19048416 3.47430989 -0.00184952 0.01998213 0.01214250 -S 4.99107606 4.54159124 5.24855209 0.04586007 0.02602177 0.00998236 -S 4.60517506 7.88653822 9.97882460 -0.00123237 -0.04867576 0.00627671 -S 4.34358221 7.17919725 6.80119947 0.03343109 0.02300003 0.02047606 -S 2.26774348 0.89409014 3.53010411 0.01757757 -0.04940313 0.00805230 -S 2.74455362 5.98173931 7.57433570 -0.00343888 -0.00042487 0.01098563 -S 3.41149544 3.28988646 4.29411053 -0.00652761 0.04738047 -0.03359067 -S 6.88917800 8.25428082 5.54186512 -0.01217082 0.01310940 -0.01747104 -Li 6.86498392 7.76574736 10.22027272 0.02384741 0.05002066 -0.02104920 -Li 1.52295535 3.29423052 1.47297151 -0.05309091 -0.00425504 0.03926261 -Li 4.63096260 2.17015933 6.41974169 0.00037858 -0.05958762 -0.04763807 -Li 0.79517173 5.35041379 4.68560167 -0.04061280 0.02203920 0.00373754 -16 -Lattice="7.18129555 1.43155758 2.50267529 -0.2005218 7.73725694 2.31817508 0.56513902 0.43318554 6.74440672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.80401969 stress="4.05921913699666e-05 0.0002037228953178843 -8.998740721107895e-05 0.0002037228953178843 0.00023534791676820357 -0.00012511077580192837 -8.998740721107895e-05 -0.00012511077580192837 -5.061164852069224e-05" free_energy=-82.01027836 pbc="T T T" -Sc 5.84482290 2.65111240 3.77692366 -0.00875230 0.01263298 0.01208211 -Sc 5.10876799 5.18198378 7.79453767 -0.02696293 -0.02784452 0.00031424 -Sc 1.18075752 2.28882627 5.25896768 0.02143730 -0.02564839 -0.02192228 -Sc 2.00101829 0.25446589 1.22007879 0.01210611 0.00165268 0.01835919 -S -0.15302285 1.19048416 3.47430989 -0.00184952 0.01998213 0.01214250 -S 4.99107606 4.54159124 5.24855209 0.04586007 0.02602177 0.00998236 -S 4.60517506 7.88653822 9.97882460 -0.00123237 -0.04867576 0.00627671 -S 4.34358221 7.17919725 6.80119947 0.03343109 0.02300003 0.02047606 -S 2.26774348 0.89409014 3.53010411 0.01757757 -0.04940313 0.00805230 -S 2.74455362 5.98173931 7.57433570 -0.00343888 -0.00042487 0.01098563 -S 3.41149544 3.28988646 4.29411053 -0.00652761 0.04738047 -0.03359067 -S 6.88917800 8.25428082 5.54186512 -0.01217082 0.01310940 -0.01747104 -Li 6.86498392 7.76574736 10.22027272 0.02384741 0.05002066 -0.02104920 -Li 1.52295535 3.29423052 1.47297151 -0.05309091 -0.00425504 0.03926261 -Li 4.63096260 2.17015933 6.41974169 0.00037858 -0.05958762 -0.04763807 -Li 0.79517173 5.35041379 4.68560167 -0.04061280 0.02203920 0.00373754 -16 -Lattice="6.96027861 1.52460523 2.01575212 0.0 7.12529996 2.01575212 0.0 0.0 7.40494133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.78330353 stress="-0.003763736021181617 -0.006487504064820268 -0.004321878293631883 -0.006487504064820268 0.007000972642079387 -0.015019017770952612 -0.004321878293631883 -0.015019017770952612 0.011157888067966996" free_energy=-71.91207361 pbc="T T T" -Sc 3.31599436 5.92140126 6.82516189 -0.61461480 0.61606343 -1.42491181 -Sc 1.74006965 3.94380129 5.21428475 -0.20523691 0.32603996 -1.28834163 -Sc 4.64018576 1.01640349 6.28046233 1.07357057 -0.81162910 0.16157891 -Sc 3.48013930 3.13740258 7.85057784 0.20243626 -2.08035915 0.58026903 -S 5.80023215 1.86427933 8.63563567 -1.41164667 1.23772011 -1.66501848 -S 6.38025542 6.74152977 10.14744978 -0.17835158 -0.63077872 -0.80160751 -S 1.16004646 5.59807585 3.08192970 0.23192592 0.01506844 0.48141454 -S 0.58002319 0.72082540 1.57011559 0.20480814 -0.30244391 -0.06052164 -S 6.38025542 4.96020478 4.08980576 -0.18722292 -0.32460769 -0.78392060 -S 2.90011611 6.57300213 4.37092548 -0.14612072 -0.88151405 0.13145753 -S 4.06016250 0.88935305 3.64416915 0.97088344 0.20778028 2.02080399 -S 1.16004646 2.03542587 3.92528897 -0.13878643 0.57228297 1.08193223 -Li 5.80023215 5.42692931 7.79227640 0.36337963 -0.57701600 0.50570479 -Li 4.64018576 3.39150345 5.10114437 0.70139279 0.89057718 -0.91838152 -Li 1.74006965 0.38115131 6.67472245 -1.04493169 0.28311888 0.45811767 -Li 3.48013930 4.91872757 2.18373146 0.17851496 1.45969737 1.52142451 -16 -Lattice="8.18137039 2.16974601 2.34970395 0.46919032 7.50519639 2.47565861 0.29861385 0.51171749 7.17388533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.17053828 stress="0.0012361590066213006 1.1048220133908474e-05 -0.0007847321847526487 1.1048220133908474e-05 0.0012657192245056133 0.0003435526912913995 -0.0007847321847526487 0.0003435526912913995 0.0009738969972117571" free_energy=-82.36967642 pbc="T T T" -Sc 4.38031464 7.27496190 7.23147335 0.05064912 0.06030284 0.06306368 -Sc 2.57919889 5.01270083 4.48778220 -0.05487457 -0.00249637 0.02742927 -Sc 5.95292435 1.63910446 6.60615520 0.01132087 0.15349161 0.07579392 -Sc 4.29155544 4.14666852 8.75915845 -0.07331463 -0.16503996 -0.06541767 -S 6.22202390 3.99831796 7.36517922 -0.21800641 0.11039826 0.12646663 -S 7.50453749 7.73398358 10.52628413 0.04186033 -0.06961255 -0.12544893 -S 1.22002122 6.07593976 2.78243158 0.06000492 -0.03543732 -0.00091313 -S 0.21882688 0.44526380 1.17235650 0.05489381 -0.02258506 0.13623769 -S 7.82746972 5.42821950 4.11009115 0.02184077 0.07169504 -0.07184357 -S 3.95628147 6.93159062 4.96506190 0.00026449 -0.05363892 0.00900898 -S 5.25541667 1.70178784 4.34673158 0.00776549 -0.04785383 -0.07483578 -S 2.08590624 2.86440844 5.38697288 0.11360473 -0.01298944 0.05505392 -Li 8.19248428 5.12349550 9.05473510 -0.03351818 -0.03393289 -0.05701844 -Li 6.16943207 3.89778594 4.82187693 0.02368280 0.02726863 -0.05718244 -Li 1.49690108 0.97518890 6.35657384 0.00626180 -0.00569514 0.01222255 -Li 5.25399183 5.98954409 3.25287595 -0.01243535 0.02612509 -0.05261667 -16 -Lattice="8.18137039 2.16974601 2.34970395 0.46919032 7.50519639 2.47565861 0.29861385 0.51171749 7.17388533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.17053828 stress="0.0012361590066213006 1.1048220133908474e-05 -0.0007847321847526487 1.1048220133908474e-05 0.0012657192245056133 0.0003435526912913995 -0.0007847321847526487 0.0003435526912913995 0.0009738969972117571" free_energy=-82.36967642 pbc="T T T" -Sc 4.38031464 7.27496190 7.23147335 0.05064912 0.06030284 0.06306368 -Sc 2.57919889 5.01270083 4.48778220 -0.05487457 -0.00249637 0.02742927 -Sc 5.95292435 1.63910446 6.60615520 0.01132087 0.15349161 0.07579392 -Sc 4.29155544 4.14666852 8.75915845 -0.07331463 -0.16503996 -0.06541767 -S 6.22202390 3.99831796 7.36517922 -0.21800641 0.11039826 0.12646663 -S 7.50453749 7.73398358 10.52628413 0.04186033 -0.06961255 -0.12544893 -S 1.22002122 6.07593976 2.78243158 0.06000492 -0.03543732 -0.00091313 -S 0.21882688 0.44526380 1.17235650 0.05489381 -0.02258506 0.13623769 -S 7.82746972 5.42821950 4.11009115 0.02184077 0.07169504 -0.07184357 -S 3.95628147 6.93159062 4.96506190 0.00026449 -0.05363892 0.00900898 -S 5.25541667 1.70178784 4.34673158 0.00776549 -0.04785383 -0.07483578 -S 2.08590624 2.86440844 5.38697288 0.11360473 -0.01298944 0.05505392 -Li 8.19248428 5.12349550 9.05473510 -0.03351818 -0.03393289 -0.05701844 -Li 6.16943207 3.89778594 4.82187693 0.02368280 0.02726863 -0.05718244 -Li 1.49690108 0.97518890 6.35657384 0.00626180 -0.00569514 0.01222255 -Li 5.25399183 5.98954409 3.25287595 -0.01243535 0.02612509 -0.05261667 -4 -Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.71573697 stress="-1.286869907339245 0.14632125483327987 0.010702375217183048 0.14632125483327987 -1.0260597383883634 0.016205296702579374 0.010702375217183048 0.016205296702579374 -0.12839837115915553" free_energy=-6.73253931 pbc="T T T" -Li 0.98628522 2.53613997 1.94634699 5.57720542 -0.20504572 3.17800504 -S 2.27283345 0.35542513 2.03641811 -6.95729905 -1.64017787 9.66963096 -S 3.02372990 2.32871681 1.43454065 -10.10075632 7.87450187 -4.40147289 -Sc 0.36874963 0.73749927 1.47499857 11.48084995 -6.02927828 -8.44616310 -4 -Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.50956069 stress="-0.14031107791833283 -0.00010127313549175465 0.00014549773537676628 -0.00010127313549175465 -0.3813991132855757 2.8985568380601854e-07 0.00014549773537676628 2.8985568380601854e-07 -0.3811257081226785" free_energy=-20.51922367 pbc="T T T" -Li 0.74247346 2.41147753 2.64529271 -0.00637132 -0.00174240 -0.00206982 -S 2.10171995 0.56784653 2.64438845 0.00522451 -0.00193916 0.00597953 -S 3.06673470 2.41118564 0.80208588 0.00523039 -0.00009464 -0.00815271 -Sc 0.74067009 0.56727149 0.80053724 -0.00408358 0.00377620 0.00424300 -4 -Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.50956069 stress="-0.14031107791833283 -0.00010127313549175465 0.00014549773537676628 -0.00010127313549175465 -0.3813991132855757 2.8985568380601854e-07 0.00014549773537676628 2.8985568380601854e-07 -0.3811257081226785" free_energy=-20.51922367 pbc="T T T" -Li 0.74247346 2.41147753 2.64529271 -0.00637132 -0.00174240 -0.00206982 -S 2.10171995 0.56784653 2.64438845 0.00522451 -0.00193916 0.00597953 -S 3.06673470 2.41118564 0.80208588 0.00523039 -0.00009464 -0.00815271 -Sc 0.74067009 0.56727149 0.80053724 -0.00408358 0.00377620 0.00424300 -4 -Lattice="3.3100294 -1.4e-07 -1.4e-07 0.0 3.27470002 -1.4e-07 0.0 0.0 4.32745416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.09862193 stress="-1.112429401304119 0.027294977577543244 -0.04923947514638456 0.027294977577543244 -1.2913967631713927 -0.0007094034548029276 -0.04923947514638456 -0.0007094034548029276 -0.5987254219644147" free_energy=-3.12718256 pbc="T T T" -Li 0.16907233 2.12641663 0.70288318 -2.14202157 0.62897981 -3.13192824 -S 0.94540252 2.20890524 2.65053538 -0.43768486 3.44894051 17.90173564 -S 2.62820369 0.14400040 2.54615703 1.00925547 -3.27276490 11.90231303 -Sc 0.99300882 0.65494006 1.73098172 1.57045097 -0.80515542 -26.67212042 -4 -Lattice="3.99690983 -1.7e-07 -1.7e-07 0.0 4.35332036 -1.9e-07 0.0 0.0 3.73443132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.27510088 stress="-0.0391982587966122 0.01429855449929182 -0.05129843377003046 0.01429855449929182 -0.19117469704248977 0.0227187576372354 -0.05129843377003046 0.0227187576372354 -0.05471799181929494" free_energy=-19.28150782 pbc="T T T" -Sc 2.87812964 0.82052545 0.64397115 0.25326331 0.05732025 -0.81148380 -Li 2.43746046 3.06276925 2.26790470 3.66760773 -1.85015017 2.88171758 -S 1.01578186 3.71030856 1.40135250 -3.04536748 3.12645818 -3.79734078 -S 0.39969098 1.74132817 2.24065889 -0.87550355 -1.33362826 1.72710700 -4 -Lattice="3.99690983 -1.7e-07 -1.7e-07 0.0 4.35332036 -1.9e-07 0.0 0.0 3.73443132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.1701714 stress="0.04165540033699636 -1.9870686905981346e-05 -4.0612750901027254e-05 -1.9870686905981346e-05 -0.14292171701748002 -0.001258676162053257 -4.0612750901027254e-05 -0.001258676162053257 -0.0022994586253296053" free_energy=-20.22324896 pbc="T T T" -Sc 2.68286605 0.70304785 0.24016184 -0.00221208 -0.00150844 0.00364741 -Li 2.68148696 2.87860407 2.10642763 0.00166116 0.00244376 0.00131357 -S 0.68301985 4.04989782 1.69217321 0.00154093 0.00042506 0.00342214 -S 0.68369009 1.70338170 2.51512460 -0.00099001 -0.00136038 -0.00838312 -4 -Lattice="3.39717104 0.0007936 0.00060205 -0.00249824 6.02955931 -0.22225354 -0.00102798 -0.03925433 3.46509906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01662874 stress="-1.4846740172829766e-06 -1.7180190774632482e-06 -1.7731996354942693e-05 -1.7180190774632482e-06 1.0355162960570397e-06 -3.0370746500909123e-06 -1.7731996354942693e-05 -3.0370746500909123e-06 -1.91036304004468e-05" free_energy=-23.03004258 pbc="T T T" -Sc 2.27762752 0.96956200 0.18692296 0.00070711 -0.00027384 -0.00063093 -Li 2.27797735 3.96341563 1.80384417 -0.00029350 0.00007612 0.00044697 -S 0.57886195 5.53748609 1.12248003 0.00021365 -0.00023833 -0.00044473 -S 0.57943484 2.39131382 2.49239572 -0.00062725 0.00043605 0.00062869 -4 -Lattice="4.26621854 -1.9e-07 -1.9e-07 0.0 3.39077537 -1.5e-07 0.0 0.0 4.8308096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.82407621 stress="-0.4862367761121184 0.046183623203197854 0.03758648576455373 0.046183623203197854 -0.525867373647798 -0.09708387035527513 0.03758648576455373 -0.09708387035527513 -0.1501351783487465" free_energy=-14.82507771 pbc="T T T" -Sc 0.24867489 3.27393063 2.98218619 -6.73499511 4.89481782 9.30891369 -Li 3.14620588 1.46145375 2.05499205 -1.38252876 -1.04239470 -2.65044036 -S 2.29529021 3.07034835 2.65767701 6.58652574 2.45320255 2.83365520 -S 0.85324371 1.69538771 1.93232397 1.53099812 -6.30562567 -9.49212853 -4 -Lattice="4.26621854 -1.9e-07 -1.9e-07 0.0 3.39077537 -1.5e-07 0.0 0.0 4.8308096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.61296512 stress="-0.37972509153592565 4.6979215039610695e-07 1.799367162504535e-05 4.6979215039610695e-07 -0.04857881320296445 -0.00012733279674130669 1.799367162504535e-05 -0.00012733279674130669 0.08168466760840155" free_energy=-21.63099431 pbc="T T T" -Sc 0.56874457 3.22836310 3.67046834 0.00133966 -0.00214449 -0.00431063 -Li 2.70282820 1.52016826 1.15427906 0.00285242 -0.00517217 -0.00004687 -S 2.70190759 3.22920118 3.73247125 0.00114965 0.00328434 0.00013987 -S 0.56993429 1.52338787 1.06996056 -0.00534173 0.00403232 0.00421763 -4 -Lattice="5.00609348 2.22e-06 3.021e-05 1.9e-06 3.67767606 -0.00030402 -2.517e-05 0.00051283 3.73259644" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.59257828 stress="-1.7109973796966295e-06 2.2032527214367904e-07 -2.439993162581542e-07 2.2032527214367904e-07 1.0571768293275048e-05 2.0401377460918695e-05 -2.439993162581542e-07 2.0401377460918695e-05 5.138884123704722e-06" free_energy=-24.61413228 pbc="T T T" -Sc 0.66806497 3.49617281 2.79260600 -0.00007889 -0.00041724 -0.00005485 -Li 3.17103754 1.65702551 0.92661293 0.00005977 -0.00009180 -0.00055809 -S 3.17107232 3.49601792 2.79213793 -0.00001337 0.00001712 0.00094176 -S 0.66799591 1.65683983 0.92642046 0.00003249 0.00049193 -0.00032882 -4 -Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.68577107 stress="-0.32942823599963494 0.0825086810366719 0.03471569481660983 0.0825086810366719 -0.479493918739374 -0.0922660687784766 0.03471569481660983 -0.0922660687784766 -0.27680160268382814" free_energy=-13.71252745 pbc="T T T" -Sc 1.65034602 -0.74427679 1.60497809 2.19446719 -3.18172679 -7.97931655 -Li 2.70472651 0.60834437 3.20900138 1.87224258 -0.23982779 1.43221863 -S 1.97335458 2.15940567 3.87858429 -0.85982298 2.38400313 8.03000899 -S 0.88207490 0.84877704 2.64217069 -3.20688678 1.03755145 -1.48291107 -4 -Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.31969222 stress="-0.12778325452519299 -9.083984131994645e-05 5.407883804766601e-05 -9.083984131994645e-05 -0.12779737576482805 0.00017534219782818094 5.407883804766601e-05 0.00017534219782818094 -0.04470506711940158" free_energy=-22.36860836 pbc="T T T" -Sc 1.80250805 -0.97956756 0.62627831 -0.00199299 -0.00256204 0.00265621 -Li 2.78264621 0.71723632 3.72923387 0.00125809 0.00559814 -0.00605172 -S 1.80308375 2.41670324 4.95681563 -0.00036503 -0.00318120 0.00430855 -S 0.82226401 0.71787830 2.02240664 0.00109994 0.00014510 -0.00091304 -4 -Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.31969222 stress="-0.12778325452519299 -9.083984131994645e-05 5.407883804766601e-05 -9.083984131994645e-05 -0.12779737576482805 0.00017534219782818094 5.407883804766601e-05 0.00017534219782818094 -0.04470506711940158" free_energy=-22.36860836 pbc="T T T" -Sc 1.80250805 -0.97956756 0.62627831 -0.00199299 -0.00256204 0.00265621 -Li 2.78264621 0.71723632 3.72923387 0.00125809 0.00559814 -0.00605172 -S 1.80308375 2.41670324 4.95681563 -0.00036503 -0.00318120 0.00430855 -S 0.82226401 0.71787830 2.02240664 0.00109994 0.00014510 -0.00091304 -4 -Lattice="4.64298549 -2.2e-07 -0.31129066 0.0 4.16396565 -1.8e-07 0.0 0.0 4.36973297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.03072677 stress="-0.06508684255293311 0.0012779352247554653 0.0021559579232127567 0.0012779352247554653 -0.05525187219733521 -0.02836710489964978 0.0021559579232127567 -0.02836710489964978 0.031697309647822816" free_energy=-16.07199945 pbc="T T T" -Na 2.73942607 3.12950250 2.71369580 0.32402637 2.89888572 2.98518111 -S 4.61185641 0.41639655 0.43697330 0.08585280 -0.14699471 -0.40831128 -S 2.32149275 2.49837928 0.71830116 -1.30819391 -1.95051283 -2.37875836 -Sc 0.27752406 1.66558637 2.93313046 0.89831473 -0.80137818 -0.19811146 -4 -Lattice="4.64298549 -2.2e-07 -0.31129066 0.0 4.16396565 -1.8e-07 0.0 0.0 4.36973297" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.86196294 stress="-0.05226859810136609 0.00012186252593207233 0.011752570306885356 0.00012186252593207233 -0.021285038420403343 -0.0007492505098474098 0.011752570306885356 -0.0007492505098474098 0.15827406739550398" free_energy=-17.9396345 pbc="T T T" -Na 2.72189471 3.98543041 2.62965250 -0.00289761 0.00271340 0.00077917 -S 4.57663885 -0.10198490 0.48729917 0.00252766 -0.00883503 -0.00349955 -S 2.14024619 1.94652617 0.71482492 -0.00130184 -0.00281776 0.00187825 -Sc 0.51151957 1.87989301 2.97032407 0.00167178 0.00893939 0.00084213 -4 -Lattice="6.64827855 0.00641973 -0.07796837 -0.0035054 3.71662986 0.00408078 0.02839507 -0.00399505 3.38719164" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.75813151 stress="3.685161750177e-06 5.917212794720616e-06 8.901790111553725e-06 5.917212794720616e-06 3.5227826487580213e-06 -9.199048225183041e-07 8.901790111553725e-06 -9.199048225183041e-07 8.706468324968333e-06" free_energy=-21.75926025 pbc="T T T" -Na 4.10189024 3.57991892 2.25455964 0.00028820 -0.00003612 -0.00086722 -S 6.53204488 3.58435428 0.52458116 -0.00006835 -0.00005025 0.00057654 -S 2.72472207 1.72228782 0.57321431 0.00012323 0.00006809 -0.00033497 -Sc 0.92768996 1.71859066 2.28194493 -0.00034308 0.00001828 0.00062566 -4 -Lattice="5.03051242 -3e-07 -1.56047869 0.0 5.05514519 -2.2e-07 0.0 0.0 3.74955074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.99299756 stress="0.0604966036838078 -0.004025133356882897 0.02066360964215613 -0.004025133356882897 -0.020488192839569368 -0.002255571110627955 0.02066360964215613 -0.002255571110627955 -0.13031571880991963" free_energy=-15.0230512 pbc="T T T" -Na 0.51898740 4.44715719 1.38168747 -3.84649282 -0.07102725 0.67271817 -S 0.85005448 2.02205808 0.37495510 -1.28678366 -0.26113040 -0.10597483 -S 1.50915373 4.54963058 -0.46814381 5.53085682 0.40631106 -0.93432022 -Sc 3.40021832 2.02205797 1.49982030 -0.39758034 -0.07415341 0.36757689 -4 -Lattice="5.03051242 -3e-07 -1.56047869 0.0 5.05514519 -2.2e-07 0.0 0.0 3.74955074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.21710922 stress="0.02829430599066198 0.0030186669479580013 0.00832368110161354 0.0030186669479580013 0.025725017831941643 0.005800346334700429 0.00832368110161354 0.005800346334700429 0.014222402595428011" free_energy=-20.21742285 pbc="T T T" -Na 0.27516913 4.53167751 1.55956297 -0.00389883 -0.00617565 0.00440313 -S 0.26550989 2.05030631 0.37545824 0.00447301 -0.00072721 -0.00874986 -S 2.69530157 4.70863151 -0.92051972 0.00047243 0.00366737 -0.00197012 -Sc 3.04243334 1.75028854 1.77381753 -0.00104661 0.00323549 0.00631684 -4 -Lattice="4.66228892 -0.04166376 -1.38422769 0.06707129 4.92098401 0.38580081 0.05545383 0.28048709 3.48437863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.43835592 stress="2.6628325146011267e-05 2.3680285623601082e-07 3.4086753789186237e-06 2.3680285623601082e-07 3.483262037123841e-05 -6.3822489151628e-06 3.4086753789186237e-06 -6.3822489151628e-06 2.0433421368770983e-05" free_energy=-20.44585176 pbc="T T T" -Na 0.38711380 4.45562041 1.93717500 0.00015915 0.00019256 0.00049838 -S 0.34958887 2.08653770 0.45712899 -0.00015725 0.00007025 0.00038495 -S 2.61279143 4.51296908 -0.31715615 0.00037599 -0.00043020 -0.00027701 -Sc 2.71241958 1.94194990 1.59147844 -0.00037789 0.00016739 -0.00060633 -4 -Lattice="3.08552681 -1.3e-07 0.04832969 0.0 4.02671888 -1.8e-07 0.0 0.0 3.97651962" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.19575204 stress="-2.330213814408195 0.11875244226507191 -0.0250403065362218 0.11875244226507191 -0.9693576258743022 0.13967279804536267 -0.0250403065362218 0.13967279804536267 -0.09801737118195253" free_energy=4.18509489 pbc="T T T" -Li 0.28192048 1.73241022 2.44673552 0.26371461 3.21421985 4.22381093 -S 0.08151592 3.77016583 2.15830977 -18.03684607 6.53621646 2.89342416 -S 1.53901455 3.50980932 2.12593041 17.81365720 -26.31786795 3.38304095 -Sc 1.85131609 1.20801575 1.61960573 -0.04052574 16.56743163 -10.50027604 -4 -Lattice="3.23174745 -1.86585051 -1.6e-07 0.0 3.73170065 -1.6e-07 0.0 0.0 3.95531002" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.05796302 stress="-2.111687819855123 0.08123420411977592 0.39287805422207295 0.08123420411977592 -1.2639282204909827 0.22633662147618328 0.39287805422207295 0.22633662147618328 -0.3545141456541719" free_energy=7.05223947 pbc="T T T" -Li 1.56451337 -0.64929552 1.99162112 -1.18308386 3.05581116 1.07453736 -S 0.11042513 0.77065103 2.37844428 -22.73139243 -15.08572245 21.41206238 -S 2.77168131 0.85154221 1.58004521 26.76489195 -11.30245833 -3.42449711 -Sc 1.29269898 1.49268034 1.58212412 -2.85041566 23.33236961 -19.06210263 -4 -Lattice="3.67993545 -1.6e-07 -1.6e-07 0.0 3.67993545 -1.6e-07 0.0 0.0 3.67993545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.61533477 stress="-1.1077855182244338 -0.06876872329155884 -0.01421719056081735 -0.06876872329155884 -1.3429308156710311 0.01099646389247824 -0.01421719056081735 0.01099646389247824 -0.07537042017234259" free_energy=-5.63579872 pbc="T T T" -Li 1.19659968 0.58917149 2.38722204 -1.64184228 0.59358785 3.61524174 -S 3.33169337 2.22332644 1.71535545 15.49749706 -3.75197844 5.88141778 -S 1.65760330 2.44034382 1.59012643 -12.74942861 -2.31638812 -1.13206784 -Sc 2.94394836 0.36799367 1.47197433 -1.10622617 5.47477871 -8.36459167 -4 -Lattice="2.9509083 -1.3e-07 -1.3e-07 0.0 2.9509083 -1.3e-07 0.0 0.0 5.82345808" Properties=species:S:1:pos:R:3:forces:R:3 energy=15.46303972 stress="-1.7075409355892157 0.2799071558890145 0.2529968108245161 0.2799071558890145 -2.2747059849869955 0.10664095998647594 0.2529968108245161 0.10664095998647594 -0.7923309108618345" free_energy=15.44288794 pbc="T T T" -Li 0.11003276 0.77446054 2.30737547 5.05865483 0.27919726 -9.27766602 -S 2.07826056 2.32121979 2.66004103 5.49900528 8.49805874 -33.59925692 -S 0.59001644 2.01643234 3.60021768 -21.46402783 18.96762387 15.48813029 -Sc 1.77054498 0.88527256 3.49407496 10.90636772 -27.74487986 27.38879265 -4 -Lattice="2.9647048 -1.6238805 1.44586334 0.0 6.24256802 -0.29840189 0.0 0.0 4.44645928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.96740303 stress="-0.07702524504968736 0.030089328469871533 0.04132103789964378 0.030089328469871533 0.0430341053382571 0.03498724278725913 0.04132103789964378 0.03498724278725913 -0.082211794249145" free_energy=-14.98134122 pbc="T T T" -Na 1.55763521 2.39983202 4.30598361 -0.52476828 -0.13885869 1.64564073 -S 0.00000000 5.61831122 1.95466794 -0.77628204 -1.39184947 -0.98430504 -S 2.07529336 0.11179725 0.95242396 1.37425241 1.89951527 0.31665898 -Sc 0.53544410 2.63367259 2.11130407 -0.07320209 -0.36880711 -0.97799468 -4 -Lattice="2.9647048 -1.6238805 1.44586334 0.0 6.24256802 -0.29840189 0.0 0.0 4.44645928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.37892673 stress="-0.10406046615307096 0.039718324505462664 0.0022471082484041703 0.039718324505462664 0.023897647108894828 0.020701196116217853 0.0022471082484041703 0.020701196116217853 -0.0955921183855038" free_energy=-15.4240786 pbc="T T T" -Na 1.52012007 2.13581638 3.90644027 -0.00069769 0.00525140 0.00371825 -S 0.04939459 5.59695484 2.41871067 0.00830197 -0.00117469 -0.00449135 -S 2.09758770 0.61238780 1.24709872 -0.00467208 -0.00211990 0.00157430 -Sc 0.50127030 2.41845406 1.75212996 -0.00293220 -0.00195682 -0.00080120 -4 -Lattice="3.54260951 -2.64494554 2.31150612 2.44880084 12.67472492 -0.72163131 0.95502533 0.09474796 5.3514249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.33020141 stress="8.996413886505766e-05 4.652126927353552e-05 8.358572847800727e-06 4.652126927353552e-05 3.546483531361738e-05 2.235883331146908e-06 8.358572847800727e-06 2.235883331146908e-06 3.5052134247195726e-05" free_energy=-13.44264553 pbc="T T T" -Na 3.83966918 5.57684102 5.00780317 -0.00087683 -0.00836942 0.00114147 -S 5.28735818 7.44970267 4.69007330 0.01586941 0.02341273 -0.00536086 -S 1.69202854 4.38709225 4.38156707 -0.01073402 -0.01468290 0.00139508 -Sc 1.93484094 5.62079241 2.53984728 -0.00425856 -0.00036041 0.00282431 -4 -Lattice="4.32883503 0.86323883 1.10628991 0.0 4.41406774 1.10628991 0.0 0.0 4.55059022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.4837846 stress="-0.055514667768393894 0.0036432618565395065 -0.011342997853086637 0.0036432618565395065 -0.08789570154237018 -0.04776200690769685 -0.011342997853086637 -0.04776200690769685 -0.0144481724046388" free_energy=-17.49059785 pbc="T T T" -Sc 4.19090683 1.80007420 5.11820830 0.35613630 3.16591898 1.52870915 -S 2.09483037 0.44362513 2.53418226 0.61076440 2.72263644 -0.65805317 -S 0.00000000 3.53125419 4.07044508 -0.64602974 -5.83894592 -0.79118611 -Na 1.82622628 3.09095663 1.82023610 -0.32087096 -0.04960950 -0.07946986 -4 -Lattice="4.32883503 0.86323883 1.10628991 0.0 4.41406774 1.10628991 0.0 0.0 4.55059022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.73501806 stress="-0.0032233092175701283 0.019483636226331334 -0.0016408319756203498 0.019483636226331334 -0.10773544070553948 0.01947635239766445 -0.0016408319756203498 0.01947635239766445 -0.004605605402178142" free_energy=-19.73503461 pbc="T T T" -Sc 4.73650809 1.68903113 4.86419687 0.00000774 0.00059937 0.00434831 -S 2.17265447 0.93560939 2.17571999 0.00202880 -0.00044917 -0.00379450 -S -0.27460467 2.98268852 4.40209097 0.00091670 0.00271803 -0.00128698 -Na 1.47740555 3.25858110 2.10106390 -0.00295324 -0.00286822 0.00073316 -4 -Lattice="3.78331659 0.40085368 0.45022555 -0.61805654 5.22395363 0.57447403 -0.40039431 -0.46043335 3.782151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.69021404 stress="-3.850986164633467e-06 1.2300204449469398e-06 2.5808640235527276e-08 1.2300204449469398e-06 -5.576632366248544e-06 9.45251591078516e-07 2.5808640235527276e-08 9.45251591078516e-07 -2.0740597240401326e-06" free_energy=-21.70454403 pbc="T T T" -Sc -0.54371445 0.60669914 3.05011072 -0.00048157 -0.00007323 -0.00072713 -S 1.56227873 0.85898882 1.35454913 0.00045930 -0.00003780 0.00066832 -S 2.95243722 3.39992521 3.75756998 0.00001094 0.00017174 0.00006830 -Na 1.25442475 3.48697985 1.64801538 0.00001133 -0.00006070 -0.00000949 -16 -Lattice="5.20830206 -2.3e-07 -2.3e-07 0.0 5.20830206 -2.3e-07 0.0 0.0 13.02821446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.74450019 stress="-0.0021402943317745857 0.0043236933993837995 -0.000501150509610532 0.0043236933993837995 -0.004259914207580978 -0.0026238809975275357 -0.000501150509610532 -0.0026238809975275357 0.0033042676077476314" free_energy=-71.84993881 pbc="T T T" -Sc 3.30829899 3.67390576 8.83425825 0.81292283 0.11093153 -1.23505424 -Sc 1.73610067 2.60415095 6.51410704 0.22627826 -0.21593121 1.43504765 -Sc 0.86805036 4.34025166 9.77116061 -0.30931264 0.93970786 0.50160577 -Sc 4.34025170 1.73610048 5.42842247 -0.64234310 -0.50858142 -4.48531572 -S 4.34025170 -0.00000019 3.25705342 0.54027442 0.10178263 1.39633131 -S 1.73610067 4.34025162 2.17136885 0.12834888 -0.16072150 -0.33975522 -S 3.90622654 4.34025153 1.08568413 -2.27984861 -1.96968923 1.08773869 -S 2.60415103 2.60415091 -0.00000023 0.63224804 -0.30747954 -0.71383906 -S 0.86805036 0.43402512 11.94252991 -0.35669429 -0.72289330 -2.21566412 -S 0.43402515 2.60415101 1.08568436 0.98586995 2.46089436 -0.08876238 -S 1.73610067 1.73610059 4.34273796 -0.09324014 0.06760834 1.29461947 -S 4.77427691 2.17012566 7.59979142 0.35806350 -0.55421794 2.35746097 -Li 4.77427691 3.47220118 11.94252960 0.01006955 -0.41318900 0.81144872 -Li 3.47220139 4.34025155 5.42842239 -0.10991432 0.54497483 -1.02200520 -Li 3.47220139 0.43402500 10.85684517 -0.11563338 0.74616278 1.03421356 -Li 0.86805036 -0.00000004 6.51410719 0.21291106 -0.11935920 0.18192980 -16 -Lattice="5.20830206 -2.3e-07 -2.3e-07 0.0 5.20830206 -2.3e-07 0.0 0.0 13.02821446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.74450019 stress="-0.0021402943317745857 0.0043236933993837995 -0.000501150509610532 0.0043236933993837995 -0.004259914207580978 -0.0026238809975275357 -0.000501150509610532 -0.0026238809975275357 0.0033042676077476314" free_energy=-71.84993881 pbc="T T T" -Sc 3.30829899 3.67390576 8.83425825 0.81292283 0.11093153 -1.23505424 -Sc 1.73610067 2.60415095 6.51410704 0.22627826 -0.21593121 1.43504765 -Sc 0.86805036 4.34025166 9.77116061 -0.30931264 0.93970786 0.50160577 -Sc 4.34025170 1.73610048 5.42842247 -0.64234310 -0.50858142 -4.48531572 -S 4.34025170 -0.00000019 3.25705342 0.54027442 0.10178263 1.39633131 -S 1.73610067 4.34025162 2.17136885 0.12834888 -0.16072150 -0.33975522 -S 3.90622654 4.34025153 1.08568413 -2.27984861 -1.96968923 1.08773869 -S 2.60415103 2.60415091 -0.00000023 0.63224804 -0.30747954 -0.71383906 -S 0.86805036 0.43402512 11.94252991 -0.35669429 -0.72289330 -2.21566412 -S 0.43402515 2.60415101 1.08568436 0.98586995 2.46089436 -0.08876238 -S 1.73610067 1.73610059 4.34273796 -0.09324014 0.06760834 1.29461947 -S 4.77427691 2.17012566 7.59979142 0.35806350 -0.55421794 2.35746097 -Li 4.77427691 3.47220118 11.94252960 0.01006955 -0.41318900 0.81144872 -Li 3.47220139 4.34025155 5.42842239 -0.10991432 0.54497483 -1.02200520 -Li 3.47220139 0.43402500 10.85684517 -0.11563338 0.74616278 1.03421356 -Li 0.86805036 -0.00000004 6.51410719 0.21291106 -0.11935920 0.18192980 -4 -Lattice="3.62591283 -2.09342203 -1.8e-07 0.0 4.18684363 -1.8e-07 0.0 0.0 4.58049507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.3508002 stress="-0.5949410233710982 -0.15526077580372594 0.08623416689916039 -0.15526077580372594 -0.5374249140585138 -0.14194075644197543 0.08623416689916039 -0.14194075644197543 -0.12142838719170505" free_energy=-11.36305011 pbc="T T T" -Sc 0.63883533 1.12501634 2.72873915 -6.81176725 12.70862780 11.50800297 -Li 1.87470132 2.88006697 2.12918232 0.18749450 -3.35855797 0.05355445 -S 0.00807716 3.68268975 1.92185451 -0.25599374 -6.94242914 -4.36537535 -S 2.17554770 0.41868449 1.83219849 6.88026648 -2.40764070 -7.19618207 -4 -Lattice="3.62591283 -2.09342203 -1.8e-07 0.0 4.18684363 -1.8e-07 0.0 0.0 4.58049507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13967314 stress="-0.19582574101183642 -0.08353084743127466 -2.983780276117733e-05 -0.08353084743127466 -0.09936149583215789 -1.6004664945863628e-05 -2.983780276117733e-05 -1.6004664945863628e-05 0.06424125796356148" free_energy=-18.23484166 pbc="T T T" -Sc 0.26675830 1.50321880 3.77387416 0.00217283 0.00342033 0.00874537 -Li 2.08143470 2.55017018 1.67599400 -0.00143238 -0.00233393 -0.00345807 -S 0.26820351 3.59642520 1.58125516 -0.00279306 -0.00121019 -0.00016454 -S 2.08076500 0.45664336 1.58085111 0.00205260 0.00012379 -0.00512276 -4 -Lattice="4.29417236 -0.73892533 -0.00014891 1.50755314 4.0893398 -0.00018116 -0.00071673 0.00027239 1.13102741" Properties=species:S:1:pos:R:3:forces:R:3 energy=78.25208855 stress="-0.8096200513475875 0.2834719998867681 0.012825636720213463 0.2834719998867681 -1.1343003778463325 -0.004949364038304659 0.012825636720213463 -0.004949364038304659 -22.507716052193942" free_energy=78.23421729 pbc="T T T" -Sc 0.91585990 1.56933220 0.92180380 -0.29126407 -0.02736296 0.28577606 -Li 3.81487471 3.23960697 0.41361245 0.00764269 -0.04017934 -0.00072933 -S 1.67222462 3.60870802 0.39448264 0.02632447 0.14546121 -0.14014674 -S 3.05390585 1.19205538 0.39593076 0.25729690 -0.07791891 -0.14489999 -4 -Lattice="4.13896778 0.06585372 0.06692704 0.0 4.13949163 0.06692704 0.0 0.0 4.14003263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.77123053 stress="-0.6588908490456485 0.06770840235194125 0.03986415065656662 0.06770840235194125 -0.593121159504564 0.07247444102761932 0.03986415065656662 0.07247444102761932 -0.07975995203711814" free_energy=-9.78226959 pbc="T T T" -Sc 2.89022444 2.59388694 2.50942057 -0.49286637 -21.73103373 6.37447649 -Li 0.66050116 1.23584022 2.10886774 -1.65793117 6.42871639 -0.58158173 -S 1.76676649 4.06495856 2.51509513 -2.76358001 10.87454659 3.43972602 -S 0.00000000 3.72554247 1.71624739 4.91437755 4.42777075 -9.23262078 -4 -Lattice="4.13896778 0.06585372 0.06692704 0.0 4.13949163 0.06692704 0.0 0.0 4.14003263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.81260948 stress="-0.31535006438161606 0.004111169857609746 0.006026224615098316 0.004111169857609746 0.013318508354806222 -0.0024573612914374644 0.006026224615098316 -0.0024573612914374644 0.034391939412077084" free_energy=-16.89688698 pbc="T T T" -Sc 2.96389140 1.91038662 2.65282376 0.00253371 -0.00611951 -0.00693647 -Li 0.87150776 1.81328109 2.68492157 0.00144034 0.00627534 0.00391842 -S 1.71491859 3.94453013 2.19904240 0.00124763 0.00207671 0.00569332 -S -0.23282571 3.95203038 1.31284311 -0.00522167 -0.00223254 -0.00267528 -4 -Lattice="6.55735914 0.03296099 0.08936213 -0.02998919 3.3666545 0.17523062 -0.01242841 0.12795994 3.57877753" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.75882162 stress="-0.000429625498876834 5.691858738674213e-05 -4.054137924417278e-05 5.691858738674213e-05 -0.0006346330216030075 -0.0004999547737752135 -4.054137924417278e-05 -0.0004999547737752135 -0.0009240602382905524" free_energy=-23.76296487 pbc="T T T" -Sc 4.71387207 1.61103012 2.43697113 -0.04457348 -0.00485932 -0.00289017 -Li 1.34532985 1.58742480 2.41096289 0.00721902 -0.02166993 0.01844112 -S 2.93522332 3.28008129 2.51582033 -0.01335945 0.00688435 0.00124224 -S 5.87810670 3.24381201 0.74309015 0.05071391 0.01964490 -0.01679319 -4 -Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29306163 stress="-0.052725774894792424 0.027639501403964064 -0.003906728433519781 0.027639501403964064 -0.11869688788433481 0.000667748384360896 -0.003906728433519781 0.000667748384360896 0.027721974776927165" free_energy=-18.31047114 pbc="T T T" -Sc 2.13242062 0.95961121 4.18005554 1.25078604 -0.13573654 1.18813001 -Li 2.01458039 2.84136418 2.49821292 -4.73431761 1.16549694 0.32897489 -S 3.70714830 2.54094427 1.91741273 2.16667150 -1.56510760 -2.70319942 -S 0.42267064 0.42267066 2.60230119 1.31686007 0.53534719 1.18609451 -4 -Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59527478 stress="0.07102240939777418 0.00010959078276421696 -6.316407235393857e-08 0.00010959078276421696 -0.19082943942056554 -4.828066955650337e-05 -6.316407235393857e-08 -4.828066955650337e-05 0.06861447134655381" free_energy=-18.66366445 pbc="T T T" -Sc 2.06956620 1.16298532 4.42683400 0.00186032 -0.00097408 -0.00259843 -Li 2.06941438 3.27601309 2.25573421 -0.00245167 0.00096396 0.00425877 -S 4.18174196 2.19907218 2.25800944 -0.00370846 -0.00579897 0.00385110 -S -0.04390259 0.12651974 2.25740472 0.00429982 0.00580909 -0.00551145 -4 -Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59527478 stress="0.07102240939777418 0.00010959078276421696 -6.316407235393857e-08 0.00010959078276421696 -0.19082943942056554 -4.828066955650337e-05 -6.316407235393857e-08 -4.828066955650337e-05 0.06861447134655381" free_energy=-18.66366445 pbc="T T T" -Sc 2.06956620 1.16298532 4.42683400 0.00186032 -0.00097408 -0.00259843 -Li 2.06941438 3.27601309 2.25573421 -0.00245167 0.00096396 0.00425877 -S 4.18174196 2.19907218 2.25800944 -0.00370846 -0.00579897 0.00385110 -S -0.04390259 0.12651974 2.25740472 0.00429982 0.00580909 -0.00551145 -4 -Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13493794 stress="-0.17253710650949977 0.008783355085392094 0.1362399564730935 0.008783355085392094 -0.25012859207738103 0.0343820541660971 0.1362399564730935 0.0343820541660971 -0.2896594634605718" free_energy=-18.13494254 pbc="T T T" -Sc 1.95651074 0.99933525 4.39604883 5.78091649 2.63106080 -11.91162795 -Li 0.42267900 1.93758288 2.24256714 -2.83163006 6.19766195 1.60780727 -S 1.09832155 0.40233414 1.75941071 -4.90496152 -10.68716609 11.15770703 -S 2.79625562 2.59855724 1.65615083 1.95567509 1.85844334 -0.85388635 -4 -Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.55382257 stress="-0.016273225274615118 0.011897845938159879 -0.02357473005138486 0.011897845938159879 -0.07456106017846595 -0.00504246013524154 -0.02357473005138486 -0.00504246013524154 -0.026085645557061922" free_energy=-23.55386572 pbc="T T T" -Sc 2.19867558 0.82012964 4.18943703 -0.00507689 -0.00333020 -0.00419856 -Li 0.29242510 2.33996657 2.17635302 0.00337127 0.00222036 0.00553175 -S 0.82761948 0.12564283 2.28650804 0.00055343 0.00405572 0.00118394 -S 2.95504671 2.65207041 1.40187943 0.00115220 -0.00294587 -0.00251714 -4 -Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.55382257 stress="-0.016273225274615118 0.011897845938159879 -0.02357473005138486 0.011897845938159879 -0.07456106017846595 -0.00504246013524154 -0.02357473005138486 -0.00504246013524154 -0.026085645557061922" free_energy=-23.55386572 pbc="T T T" -Sc 2.19867558 0.82012964 4.18943703 -0.00507689 -0.00333020 -0.00419856 -Li 0.29242510 2.33996657 2.17635302 0.00337127 0.00222036 0.00553175 -S 0.82761948 0.12564283 2.28650804 0.00055343 0.00405572 0.00118394 -S 2.95504671 2.65207041 1.40187943 0.00115220 -0.00294587 -0.00251714 +Lattice="4.22821506 -2.44116143 -2.1e-07 0.0 4.88232237 -2.1e-07 0.0 0.0 7.14019267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.15416717529297 pbc="T T T" +Li 4.24511287 1.35973742 6.64346280 -0.04194994 0.62111640 0.15827076 +Li 4.52519140 -0.16736068 2.78147243 -0.30995139 0.15971747 0.16830932 +Li 2.62390663 1.12980332 3.15645816 -0.10602029 -0.36226720 -0.10837112 +S 2.08691076 -1.31631229 6.58114462 -0.57123160 0.67587233 -0.07975462 +S -0.18442451 -0.50727875 1.43414586 -0.40879971 0.12035245 0.45140755 +S 0.89059532 1.28518961 4.60974882 -0.16698048 0.45547497 0.31548139 +S 3.02669794 2.39994305 5.25452515 0.69006163 -1.04513311 -0.49597454 +S 0.86550002 3.90059853 3.97873983 0.02705312 -0.48278323 -0.36852551 +S 2.03937129 0.39974076 1.30422750 0.58490002 0.28766176 -0.28435186 +Sc 1.76270218 2.78952186 1.45745281 -3.65780282 -1.46768880 -5.55523872 +Sc 2.93917503 -1.48807681 2.95824022 4.07069159 0.65490878 4.47920370 +Sc 3.09685701 0.04281901 5.07833814 -0.10996898 0.38276738 1.31954360 +4 +Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.061055183410645 pbc="T T T" +Li 2.40412152 2.21667444 3.53721774 -5.56919718 -2.47616673 0.54043841 +S 0.02475586 3.41049841 1.34350610 7.79040718 -1.44646442 -3.39756656 +S 2.45040404 2.68863572 1.86788418 -6.16011620 -3.71934199 1.13677406 +Sc 3.70958232 4.28842677 1.90664342 3.93890691 7.64197350 1.72035432 +4 +Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.51362419128418 pbc="T T T" +Li 2.14335248 2.22113630 3.91145509 0.26324821 -0.81359571 -0.07795545 +S 0.40468262 3.54423005 0.92370303 0.12418118 0.10051322 -0.60593617 +S 2.17350400 2.36356951 2.23224873 -0.77384812 1.16987467 0.44342968 +Sc 3.86732460 4.47529950 1.58784454 0.38641822 -0.45679173 0.24046160 +4 +Lattice="4.12175813 3.15886813 1.23919981 0.0 3.61361362 -1.14088905 0.0 0.0 3.35007965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.51362419128418 pbc="T T T" +Li 2.14335248 2.22113630 3.91145509 0.26324821 -0.81359571 -0.07795545 +S 0.40468262 3.54423005 0.92370303 0.12418118 0.10051322 -0.60593617 +S 2.17350400 2.36356951 2.23224873 -0.77384812 1.16987467 0.44342968 +Sc 3.86732460 4.47529950 1.58784454 0.38641822 -0.45679173 0.24046160 +4 +Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.976127624511719 pbc="T T T" +Li 0.61233937 0.10354395 3.12300210 3.02576065 0.89336336 0.08671361 +S 2.59732189 1.28009605 1.91512226 -2.48441124 -7.09490490 -0.14540690 +S 2.94784157 2.84777193 2.18049853 -2.26206231 5.52450657 0.94974911 +Sc 0.38125720 1.95706021 1.51246897 1.72071314 0.67703408 -0.89105636 +4 +Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.983060836791992 pbc="T T T" +Li 0.67611946 0.31118803 3.34878953 -0.02658244 -0.22656044 0.01411891 +S 2.59425689 0.74564170 1.01494580 -0.00488734 0.61935037 0.04364019 +S 2.58959652 2.84267291 2.77028809 0.05205981 -0.74586213 -0.08642334 +Sc 0.67878712 2.28896946 1.59706847 -0.02059001 0.35307154 0.02866405 +4 +Lattice="3.81257202 -2.2e-07 -1.13306103 0.0 3.91412038 -1.7e-07 0.0 0.0 3.49790693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.983060836791992 pbc="T T T" +Li 0.67611946 0.31118803 3.34878953 -0.02658244 -0.22656044 0.01411891 +S 2.59425689 0.74564170 1.01494580 -0.00488734 0.61935037 0.04364019 +S 2.58959652 2.84267291 2.77028809 0.05205981 -0.74586213 -0.08642334 +Sc 0.67878712 2.28896946 1.59706847 -0.02059001 0.35307154 0.02866405 +4 +Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.485319137573242 pbc="T T T" +Li 0.61310675 0.40075025 0.26295450 -1.55572498 -0.90211105 -2.44287467 +S 2.70688527 2.10398673 1.65346962 0.29839575 -5.34432650 1.22829509 +S 0.15043763 1.81047787 1.30902171 4.79240131 4.57564068 0.19142967 +Sc 1.83719969 -0.21214145 2.04749408 -3.53507257 1.67079747 1.02315044 +4 +Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.828325271606445 pbc="T T T" +Li -0.06928113 0.72766448 0.00035460 0.02748725 0.05454895 -0.24947895 +S 2.97480664 1.75939664 1.69494129 0.36229783 0.62500072 0.74655640 +S 0.61008456 1.90610778 1.53585046 -0.32278752 -0.55873656 0.62836647 +Sc 1.79201924 -0.29009543 2.04179355 -0.06699741 -0.12081321 -1.12544382 +4 +Lattice="3.67439938 -2.12141575 -1.9e-07 0.0 4.24283108 -1.9e-07 0.0 0.0 3.41248944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.828325271606445 pbc="T T T" +Li -0.06928113 0.72766448 0.00035460 0.02748725 0.05454895 -0.24947895 +S 2.97480664 1.75939664 1.69494129 0.36229783 0.62500072 0.74655640 +S 0.61008456 1.90610778 1.53585046 -0.32278752 -0.55873656 0.62836647 +Sc 1.79201924 -0.29009543 2.04179355 -0.06699741 -0.12081321 -1.12544382 +16 +Lattice="7.24863446 -3.2e-07 -3.2e-07 0.0 7.24863446 -3.2e-07 0.0 0.0 7.24863446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.5907974243164 pbc="T T T" +Sc 6.12165084 2.97194740 2.15257540 -1.30226922 -1.76656234 0.94083500 +Sc 1.20810577 4.83242294 2.41621120 0.60036182 2.03034687 0.61524707 +Sc 3.62431723 3.62431707 3.62431691 -0.15885234 -0.24090207 1.05313659 +Sc 0.60405285 1.81215859 -0.00000011 0.63520253 -2.07963872 -0.67385316 +S 5.43647585 0.60405261 0.60405258 0.58345222 0.89804679 -1.44113255 +S 3.02026438 2.41621133 6.04052845 -0.82061905 -0.18914649 0.19937134 +S 1.81215861 4.83242292 4.83242270 0.12027648 -0.61424398 0.50154173 +S 6.64458161 6.64458132 6.04052811 0.97656453 0.29800564 -0.41940320 +S 4.22837008 -0.00000019 6.04052851 0.56905466 0.25799054 1.60716343 +S 0.00000000 6.64458161 3.62431694 -0.15071353 0.41098395 -0.09123057 +S 4.22837008 1.20810558 3.02026414 0.21251917 2.36244440 0.13542430 +S 3.62431723 6.04052853 2.41621104 -1.13634682 -2.42365813 -0.23075420 +Li 0.00000000 4.22837008 -0.00000019 0.15129283 2.27676797 -1.55262303 +Li 1.81215861 6.64458153 6.64458124 0.69588733 -0.79071265 -0.08130199 +Li 5.43647585 3.02026414 6.04052832 -0.82866383 -0.59196836 -0.18383588 +Li 2.41621146 -0.00000011 4.22836997 -0.14714739 0.16224679 -0.37858498 +16 +Lattice="7.24863446 -3.2e-07 -3.2e-07 0.0 7.24863446 -3.2e-07 0.0 0.0 7.24863446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.5907974243164 pbc="T T T" +Sc 6.12165084 2.97194740 2.15257540 -1.30226922 -1.76656234 0.94083500 +Sc 1.20810577 4.83242294 2.41621120 0.60036182 2.03034687 0.61524707 +Sc 3.62431723 3.62431707 3.62431691 -0.15885234 -0.24090207 1.05313659 +Sc 0.60405285 1.81215859 -0.00000011 0.63520253 -2.07963872 -0.67385316 +S 5.43647585 0.60405261 0.60405258 0.58345222 0.89804679 -1.44113255 +S 3.02026438 2.41621133 6.04052845 -0.82061905 -0.18914649 0.19937134 +S 1.81215861 4.83242292 4.83242270 0.12027648 -0.61424398 0.50154173 +S 6.64458161 6.64458132 6.04052811 0.97656453 0.29800564 -0.41940320 +S 4.22837008 -0.00000019 6.04052851 0.56905466 0.25799054 1.60716343 +S 0.00000000 6.64458161 3.62431694 -0.15071353 0.41098395 -0.09123057 +S 4.22837008 1.20810558 3.02026414 0.21251917 2.36244440 0.13542430 +S 3.62431723 6.04052853 2.41621104 -1.13634682 -2.42365813 -0.23075420 +Li 0.00000000 4.22837008 -0.00000019 0.15129283 2.27676797 -1.55262303 +Li 1.81215861 6.64458153 6.64458124 0.69588733 -0.79071265 -0.08130199 +Li 5.43647585 3.02026414 6.04052832 -0.82866383 -0.59196836 -0.18383588 +Li 2.41621146 -0.00000011 4.22836997 -0.14714739 0.16224679 -0.37858498 +4 +Lattice="3.02370193 -1.74573536 -1.5e-07 0.0 3.49147036 -1.5e-07 0.0 0.0 4.59859003" Properties=species:S:1:pos:R:3:forces:R:3 energy=25.83249282836914 pbc="T T T" +Li 0.68710869 1.77463610 1.39935372 0.76733333 -0.65604407 -1.11144900 +S 1.67172666 -0.44990682 2.80432618 -4.05844212 1.50634527 0.31730959 +S 0.01537870 0.63581032 2.74001733 9.03234482 19.06971359 -1.05872619 +Sc 2.72133174 1.22201478 2.75915445 -5.74123669 -19.92001534 1.85286617 +4 +Lattice="3.81877846 -2.1e-07 -0.88910024 0.0 6.30483573 -2.8e-07 0.0 0.0 3.1375054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.20329475402832 pbc="T T T" +Sc 0.40979510 4.49758796 0.12528661 4.45196486 1.77704787 2.87034965 +Li 0.85306959 1.70689142 1.54446092 0.12987101 -0.63515151 0.06036055 +S 2.29125761 4.10880905 1.58202294 -5.70927334 -4.64922094 -1.66817641 +S 3.05502277 0.00000015 1.33878127 1.12743831 3.50732398 -1.26253498 +4 +Lattice="3.81877846 -2.1e-07 -0.88910024 0.0 6.30483573 -2.8e-07 0.0 0.0 3.1375054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.39438819885254 pbc="T T T" +Sc -0.11165043 4.79183461 0.32396044 0.09171739 -0.47344780 -0.17324251 +Li 1.62332003 1.46080072 1.46633774 -0.01189874 0.03918840 -0.02168149 +S 1.58163356 3.73650362 1.83926321 0.06899180 -0.23090577 0.09259045 +S 3.51584191 0.32414970 0.96099034 -0.14881048 0.66516513 0.10233369 +4 +Lattice="3.38256273 -0.21055297 -1.49787399 -0.62658851 6.77861655 -0.70657675 -0.36707711 -0.3554277 3.63375066" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.233793258666992 pbc="T T T" +Sc 3.16779467 5.07307443 -1.80047932 0.04887380 0.08219795 0.08888628 +Li 1.04856033 1.36400221 1.34748194 0.03184116 0.08428065 -0.02326365 +S 0.53322162 3.64158168 1.47222204 -0.03855091 -0.26008201 -0.05024893 +S 2.74510854 -0.25967736 0.83349740 -0.04216398 0.09360335 -0.01537371 +4 +Lattice="3.67933333 -1.6e-07 -1.6e-07 0.0 3.91675936 -1.7e-07 0.0 0.0 4.76365364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.82209587097168 pbc="T T T" +Sc 2.35113256 2.29884702 1.93000274 -8.74726963 0.68671578 -7.82120180 +Li 0.41321161 0.81682428 2.60350663 0.75158328 3.72150183 1.40000021 +S 0.09752448 2.96778171 2.95752719 9.69178295 -1.50475681 9.91166592 +S 2.20760000 0.39167604 1.90546158 -1.69610012 -2.90345812 -3.49046588 +4 +Lattice="3.67933333 -1.6e-07 -1.6e-07 0.0 3.91675936 -1.7e-07 0.0 0.0 4.76365364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.164573669433594 pbc="T T T" +Sc 2.18618109 2.59780116 2.21962754 0.00209788 0.00134818 -0.19513872 +Li 0.34730434 0.63971129 2.50492688 -0.00101221 -0.00059690 0.11615975 +S 0.34631857 2.59835128 3.71026207 0.00463727 -0.00265101 0.52506059 +S 2.18966468 0.63926532 0.96168161 -0.00572303 0.00189966 -0.44608179 +4 +Lattice="4.39811459 1.92e-05 -0.00015566 -1.644e-05 4.32532494 2.339e-05 -5.988e-05 7.379e-05 4.27287179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.47570037841797 pbc="T T T" +Sc 2.61446176 2.86900110 2.15677970 -0.00010480 0.00006517 0.09649784 +Li 0.41532208 0.70636578 2.05078004 0.00039302 -0.00004993 -0.00199666 +S 0.41545312 2.86901484 3.22320793 -0.00017698 0.00003215 0.06072441 +S 2.61443947 0.70635420 0.99746816 -0.00011115 -0.00004734 -0.15522559 +4 +Lattice="3.0911737 -1.4e-07 -1.4e-07 0.0 6.35295586 -2.8e-07 0.0 0.0 3.63710963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.260883331298828 pbc="T T T" +Sc 1.07941789 3.61361169 2.88616849 -4.90617704 1.87934113 5.65009546 +Li 0.49343543 0.88697553 1.45467656 0.15911837 -1.35820651 -0.12796721 +S 1.86660338 5.35594575 1.78629908 1.32313561 2.57104492 -1.19439530 +S 2.16382159 2.54118244 1.45484404 3.42392302 -3.09217978 -4.32773256 +4 +Lattice="3.0911737 -1.4e-07 -1.4e-07 0.0 6.35295586 -2.8e-07 0.0 0.0 3.63710963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01870346069336 pbc="T T T" +Sc 0.81412109 3.87485839 3.21528356 -0.77119136 -0.07754998 -0.07258776 +Li 0.55666109 0.73442867 1.51959988 -0.02635690 -0.02978450 0.01639709 +S 2.10503730 5.34736741 1.79955422 0.46527681 -0.08990580 -0.36437780 +S 2.12745885 2.44106093 1.04755051 0.33227134 0.19724026 0.42056847 +4 +Lattice="3.29304852 0.00068159 0.00168889 0.00049105 6.63562386 -0.25135728 0.00116827 -0.13167286 3.36576533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.465660095214844 pbc="T T T" +Sc 0.87785628 3.94849976 2.86340932 -0.63926947 -0.00115710 0.00311425 +Li 0.59512069 0.69609890 1.30133905 0.00989337 -0.00012332 -0.00169322 +S 2.24978767 5.50433303 1.50963473 0.31519908 0.14669889 -0.25418347 +S 2.24983982 2.52715490 0.85449704 0.31417707 -0.14541852 0.25276244 +4 +Lattice="2.97061626 -1.3e-07 -1.3e-07 0.0 2.97061626 -1.3e-07 0.0 0.0 7.38026958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.0984573364257812 pbc="T T T" +Sc 0.24140918 1.33161934 4.37480336 -5.38313007 8.62891293 23.11423874 +Li 1.70659691 2.50563917 2.77385325 -3.80472612 -6.91854095 -8.28306389 +S 1.45263376 2.75759063 4.47714648 9.83461666 2.94791126 9.63604927 +S 0.00000000 0.59412325 2.95210788 -0.64675856 -4.65828466 -24.46722603 +4 +Lattice="4.48446752 -2e-07 -2e-07 0.0 3.26574023 -1.4e-07 0.0 0.0 4.50400007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.583341598510742 pbc="T T T" +Sc 2.09636426 2.21977018 2.08263814 -16.11351585 7.40263128 -10.03484535 +Li 0.40475719 0.41276695 2.67886710 0.68839622 -1.62332296 2.65104389 +S 4.00924235 1.84382578 1.85376190 9.85927391 3.87879324 -5.37850571 +S 2.69068051 0.65314815 2.70240016 5.56584454 -9.65810299 12.76230812 +4 +Lattice="4.48446752 -2e-07 -2e-07 0.0 3.26574023 -1.4e-07 0.0 0.0 4.50400007" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.07476043701172 pbc="T T T" +Sc 2.30072332 2.09608055 1.69327472 -0.00267778 0.00985414 -1.27774990 +Li 0.05788479 0.46917593 3.04261755 -0.00153978 -0.00404722 0.11185342 +S 4.54283188 2.09915100 1.06385083 -0.00105898 0.00340107 -0.02710363 +S 2.29960432 0.46510362 3.51792421 0.00527657 -0.00920784 1.19299996 +4 +Lattice="5.02220609 -3.1e-07 -4.986e-05 6e-08 3.66264462 0.00034995 5.015e-05 -0.00033008 3.73365304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.21090316772461 pbc="T T T" +Sc 2.57611584 2.35386833 0.99863207 0.00000598 -0.00003352 -0.00095846 +Li 0.06500990 0.52220065 2.86346175 0.00002041 0.00005282 0.00037827 +S 0.06500359 2.35380906 0.99753320 0.00001920 -0.00001599 0.00035934 +S 2.57612240 0.52236962 2.86487967 -0.00004560 -0.00000331 0.00022087 +4 +Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.5241756439209 pbc="T T T" +Sc 0.59250602 5.29655776 0.06079613 5.06216478 -1.66874611 0.87161589 +Li 2.56391524 1.81121705 1.52123560 0.07057001 4.15729809 -0.37416515 +S 2.55393123 5.29251110 1.75571950 -5.13923740 -1.23945463 -0.52020121 +S 0.39743501 3.24971722 1.52652602 0.00650373 -1.24909663 0.02275041 +4 +Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.761926651000977 pbc="T T T" +Sc 0.73738634 4.70842166 -0.24192490 0.16074130 0.12415465 0.07316191 +Li 2.63497622 2.41860642 1.98738257 -0.00037547 0.02967757 0.07307717 +S 2.41791657 5.53617030 1.65610948 -0.04405218 0.00175938 -0.12842569 +S 0.31750833 2.98680476 1.46271004 -0.11631363 -0.15559156 -0.01781344 +4 +Lattice="3.40469084 -0.00186889 -1.57060727 0.00979798 6.32911174 0.00263617 -0.30904815 -0.00695531 3.71875558" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.372459411621094 pbc="T T T" +Sc 0.70565861 5.28748309 3.43147025 0.00815649 -0.16611081 -0.00638533 +Li 1.93771735 2.61921065 1.66302565 0.00672933 -0.05612184 -0.00061204 +S 1.94434105 0.25979332 1.66424624 -0.00149228 0.20395783 0.00275170 +S -0.22094933 3.76949218 1.47059813 -0.01339352 0.01827488 0.00424566 +4 +Lattice="3.97435014 -2.3e-07 -1.11718299 0.0 5.41619532 -2.4e-07 0.0 0.0 3.53701895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.761926651000977 pbc="T T T" +Sc 0.73738634 4.70842166 3.29509405 0.16074088 0.12415227 0.07316050 +Li 2.63497622 2.41860642 1.98738257 -0.00037408 0.02967650 0.07307789 +S 2.41791657 0.11997498 1.65610972 -0.04405323 0.00176185 -0.12842527 +S 0.31750833 2.98680476 1.46271004 -0.11631352 -0.15559074 -0.01781312 +4 +Lattice="3.3709261 -1.5e-07 -1.5e-07 0.0 3.3709261 -1.5e-07 0.0 0.0 4.54521817" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.39613914489746094 pbc="T T T" +Li 1.42344346 2.30643955 3.00124284 -0.72931880 1.85989082 4.58701849 +S 2.55823050 0.81172644 1.71620878 -4.91321373 -9.18681526 -6.70942640 +S 0.93005193 0.96303357 1.82782486 1.98586202 -3.60410380 -1.91065431 +Sc 3.03383349 2.35964840 2.27260930 3.65667009 10.93102932 4.03306246 +4 +Lattice="3.1243371 -9e-08 1.38808883 0.0 2.96571758 -1.3e-07 0.0 0.0 5.00595269" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.5480365753173828 pbc="T T T" +Li 0.79009817 2.42074942 2.12500265 1.21984780 -1.40143061 -4.68920279 +S 2.78040857 1.34740801 2.48412441 15.57340622 24.52699089 -15.41132355 +S 0.46220696 0.89652556 3.12793817 -4.90597343 3.74504280 6.22142839 +Sc 2.18703597 0.00000006 2.97404326 -11.88727856 -26.87060547 13.87909794 +4 +Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.926734924316406 pbc="T T T" +Li 0.97055121 2.63083091 3.22177282 -1.77071595 -3.40313005 3.38673210 +S 2.74014725 1.87334478 1.48573632 -0.46484452 -4.22127485 -4.74037600 +S 0.48960885 3.36201537 1.48813395 -1.46557021 1.58677125 -6.48773575 +Sc 2.21656871 0.00000009 2.21656880 3.70112991 6.03763580 7.84137774 +4 +Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.284217834472656 pbc="T T T" +Li 0.68102315 1.96631190 3.16200046 -0.00042145 0.00148843 0.04731315 +S 2.52724050 1.96664615 1.14164126 0.00815341 -0.00030248 -0.00012593 +S 0.68055682 3.81377485 1.14369565 -0.00789788 0.00015049 -0.03674109 +Sc 2.52805554 0.11945824 2.96487454 0.00016567 -0.00133592 -0.01044615 +4 +Lattice="3.69428118 -1.6e-07 -1.6e-07 0.0 3.69428118 -1.6e-07 0.0 0.0 3.69428118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.284217834472656 pbc="T T T" +Li 0.68102315 1.96631190 3.16200046 -0.00042145 0.00148843 0.04731315 +S 2.52724050 1.96664615 1.14164126 0.00815341 -0.00030248 -0.00012593 +S 0.68055682 3.81377485 1.14369565 -0.00789788 0.00015049 -0.03674109 +Sc 2.52805554 0.11945824 2.96487454 0.00016567 -0.00133592 -0.01044615 +16 +Lattice="6.56531079 -1.9e-07 2.74037277 0.0 6.18037143 -2.7e-07 0.0 0.0 8.87918997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.34172058105469 pbc="T T T" +Sc 0.59295740 2.67894316 5.78098426 -1.21420026 -1.75672007 -0.65118808 +Sc 1.09421849 5.15030947 4.15639110 -1.29338586 -0.30606788 0.47462147 +Sc 2.18843691 2.57515472 8.31278241 -0.30626124 -2.08260274 0.93870854 +Sc 3.28265539 5.15030941 2.11011863 -1.35821962 -1.94251204 0.52807266 +S 2.73554618 1.03006185 1.14182195 0.06323075 2.16605091 0.49546790 +S 2.73554618 4.63527849 8.54114674 1.27778745 2.21153545 -0.45627820 +S 6.01820158 0.51503076 7.69153581 -0.42892879 -0.89727360 -0.52739096 +S 6.01820158 3.09018554 6.21167076 0.88043368 1.68608987 0.47976753 +S 4.37687388 2.06012366 4.78664506 -0.62919146 -0.37150633 0.55820072 +S 4.37687388 1.03006180 2.56684761 -0.71643245 -0.83262801 -0.08205940 +S 0.54710921 1.03006191 7.62768929 0.56982511 0.00770041 -0.56464678 +S 4.92398309 3.60521650 2.79521189 0.98308700 1.43585348 -0.48598656 +Li 3.28265539 4.12024755 5.80978119 1.16241741 -0.35533717 0.18395424 +Li 0.54710921 1.03006191 2.44816184 -0.50856578 0.91736448 -0.39521709 +Li 5.47109230 5.15030935 9.68296869 1.24780107 0.20920391 -0.53900719 +Li 3.28265539 0.51503084 6.54971382 0.27060384 -0.08915111 0.04298112 +16 +Lattice="6.56531079 -1.9e-07 2.74037277 0.0 6.18037143 -2.7e-07 0.0 0.0 8.87918997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.34172058105469 pbc="T T T" +Sc 0.59295740 2.67894316 5.78098426 -1.21420026 -1.75672007 -0.65118808 +Sc 1.09421849 5.15030947 4.15639110 -1.29338586 -0.30606788 0.47462147 +Sc 2.18843691 2.57515472 8.31278241 -0.30626124 -2.08260274 0.93870854 +Sc 3.28265539 5.15030941 2.11011863 -1.35821962 -1.94251204 0.52807266 +S 2.73554618 1.03006185 1.14182195 0.06323075 2.16605091 0.49546790 +S 2.73554618 4.63527849 8.54114674 1.27778745 2.21153545 -0.45627820 +S 6.01820158 0.51503076 7.69153581 -0.42892879 -0.89727360 -0.52739096 +S 6.01820158 3.09018554 6.21167076 0.88043368 1.68608987 0.47976753 +S 4.37687388 2.06012366 4.78664506 -0.62919146 -0.37150633 0.55820072 +S 4.37687388 1.03006180 2.56684761 -0.71643245 -0.83262801 -0.08205940 +S 0.54710921 1.03006191 7.62768929 0.56982511 0.00770041 -0.56464678 +S 4.92398309 3.60521650 2.79521189 0.98308700 1.43585348 -0.48598656 +Li 3.28265539 4.12024755 5.80978119 1.16241741 -0.35533717 0.18395424 +Li 0.54710921 1.03006191 2.44816184 -0.50856578 0.91736448 -0.39521709 +Li 5.47109230 5.15030935 9.68296869 1.24780107 0.20920391 -0.53900719 +Li 3.28265539 0.51503084 6.54971382 0.27060384 -0.08915111 0.04298112 +4 +Lattice="2.78130134 -3.12197808 -1.97714651 0.0 4.18119413 -1.97714651 0.0 0.0 4.6250938" Properties=species:S:1:pos:R:3:forces:R:3 energy=24.184337615966797 pbc="T T T" +Li 2.55198088 -1.43177342 0.19880183 0.91301852 -0.14794908 0.18913183 +S 1.24679667 -1.38465654 1.83991976 0.00808606 1.77165723 0.86324519 +S 2.38972699 -2.56789431 2.81329702 -10.53297138 -12.24689198 -14.01224899 +Sc 1.94691094 0.93102641 0.12005785 9.61186790 10.62318420 12.95987225 +4 +Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.457469940185547 pbc="T T T" +Sc 4.34479326 0.22333412 3.16649952 -2.08911872 1.59244597 3.84102464 +Li 2.61813137 3.92072663 1.74491803 -0.85707474 -1.09661055 -0.36421558 +S 0.75649378 0.27262771 1.63572930 5.21097755 1.14890039 -2.66410160 +S 4.78076989 2.39398803 1.45436085 -2.26478386 -1.64473557 -0.81270677 +4 +Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.911598205566406 pbc="T T T" +Sc 4.55934789 0.70519794 3.75175555 -0.09522898 -0.00002461 0.00693688 +Li 1.76519570 2.70012330 1.85447544 0.02464913 0.00006829 0.00435917 +S 1.76859679 0.70517240 0.25863025 -0.03459180 -0.00004221 -0.01876393 +S 4.40704797 2.70018288 2.13664647 0.10517175 -0.00000139 0.00746772 +4 +Lattice="5.31196654 -2.1e-07 0.54022241 0.0 3.98997977 -1.7e-07 0.0 0.0 3.22720197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.911598205566406 pbc="T T T" +Sc 4.55934789 0.70519794 3.75175555 -0.09522898 -0.00002461 0.00693688 +Li 1.76519570 2.70012330 1.85447544 0.02464913 0.00006829 0.00435917 +S 1.76859679 0.70517240 0.25863025 -0.03459180 -0.00004221 -0.01876393 +S 4.40704797 2.70018288 2.13664647 0.10517175 -0.00000139 0.00746772 +4 +Lattice="3.67742792 -1.6e-07 -1.6e-07 0.0 3.93849974 -1.7e-07 0.0 0.0 5.25449413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.555252075195312 pbc="T T T" +Sc 0.70464149 0.48931421 0.41902000 0.58075392 0.92221439 -0.03972924 +Li 0.17305877 3.82855639 2.97932763 -2.08687210 -3.01080847 0.46013656 +S 1.25445999 1.40174784 3.12914998 1.77662539 1.23746717 2.93207288 +S 2.94194234 1.96925002 2.10179786 -0.27050740 0.85112685 -3.35248041 +4 +Lattice="3.67742792 -1.6e-07 -1.6e-07 0.0 3.93849974 -1.7e-07 0.0 0.0 5.25449413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.10216522216797 pbc="T T T" +Sc 1.26872241 0.90890777 0.70921364 -0.00019796 0.03215501 0.31304100 +Li -0.57044280 2.92060806 3.51561320 0.00034251 -0.00722388 -0.03097466 +S 1.26889621 0.94431560 3.51381890 -0.00086269 0.00510909 -0.16453691 +S 3.10692676 2.91503701 0.89064974 0.00071814 -0.03004018 -0.11752935 +4 +Lattice="3.70555428 1.34e-06 1.14e-06 -1.55e-06 3.71319198 1.169e-05 1.62e-06 -2.616e-05 5.0476269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.219675064086914 pbc="T T T" +Sc 1.27821342 0.88308288 0.81024784 0.00001392 0.00157131 -0.00022739 +Li 3.13103014 2.74153612 3.33451690 -0.00001805 -0.00041822 -0.00010767 +S 1.27822861 0.88431695 3.33423332 -0.00000405 -0.00143064 -0.00044391 +S 3.13099298 2.74003972 0.81059174 0.00000817 0.00027755 0.00077893 +4 +Lattice="3.70555428 1.34e-06 1.14e-06 -1.55e-06 3.71319198 1.169e-05 1.62e-06 -2.616e-05 5.0476269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.219675064086914 pbc="T T T" +Sc 1.27821342 0.88308288 0.81024784 0.00001392 0.00157131 -0.00022739 +Li 3.13103014 2.74153612 3.33451690 -0.00001805 -0.00041822 -0.00010767 +S 1.27822861 0.88431695 3.33423332 -0.00000405 -0.00143064 -0.00044391 +S 3.13099298 2.74003972 0.81059174 0.00000817 0.00027755 0.00077893 +4 +Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.59933853149414 pbc="T T T" +Li 3.04635672 1.64133214 0.37935983 -1.65443790 -0.12131060 -0.35727394 +S 0.81428586 1.76968349 1.82724741 -4.25864744 -13.39627361 -3.85276413 +S 1.87077471 2.87303512 1.86518128 5.24899292 8.17764378 -0.21319181 +Sc 3.86480420 0.00000019 2.06932604 0.66409266 5.33993959 4.42322969 +4 +Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90887451171875 pbc="T T T" +Li 2.33032299 2.08403000 0.27310790 -0.05322855 -0.10786951 0.28615305 +S 0.86943116 2.72202649 1.31067080 0.24103928 0.79887986 0.53525043 +S 2.53506094 0.42373532 3.07378071 -0.10188961 -0.21486062 -0.82476664 +Sc 3.86140639 1.05425913 1.48355515 -0.08592080 -0.47614878 0.00336313 +4 +Lattice="4.29422689 -2e-07 -0.28007213 0.0 3.31885079 -1.5e-07 0.0 0.0 3.6345222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.90887451171875 pbc="T T T" +Li 2.33032299 2.08403000 0.27310790 -0.05322855 -0.10786951 0.28615305 +S 0.86943116 2.72202649 1.31067080 0.24103928 0.79887986 0.53525043 +S 2.53506094 0.42373532 3.07378071 -0.10188961 -0.21486062 -0.82476664 +Sc 3.86140639 1.05425913 1.48355515 -0.08592080 -0.47614878 0.00336313 +16 +Lattice="6.71910427 -2.9e-07 -2.9e-07 0.0 6.08097418 -2.7e-07 0.0 0.0 8.04429847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.4170150756836 pbc="T T T" +Sc 6.71276070 4.49819707 4.92024785 -0.13572264 1.13811147 1.68155396 +Sc 2.23970140 2.53373917 4.69250720 -1.03899097 -2.12041521 -1.39399064 +Sc 5.03932820 4.56073042 7.37393987 2.03676367 1.14835250 -2.40351343 +Sc 6.15917894 4.05398254 2.01107417 -0.74520367 -1.07485402 -0.91203642 +S 5.03932820 -0.00000022 1.34071622 0.23536921 0.11498681 0.34171790 +S 6.15917894 -0.00000027 3.35179079 0.60789371 0.21610367 -0.42119852 +S 1.11985073 2.02699132 2.01107448 1.57128763 0.62125707 -0.72043818 +S 2.79962680 1.52024342 0.67035799 -2.11637020 0.21562910 0.85691452 +S 3.35955213 3.04048695 6.70358175 -0.99060738 -1.12231946 -2.10171652 +S 6.15917894 0.50674756 6.70358174 1.35014617 -0.42948353 -1.16812003 +S 3.35955213 0.50674768 4.02214907 -1.32311606 -0.24984607 1.13091397 +S 3.35955213 4.56073049 0.67035783 -2.70054841 1.00076139 3.87341881 +Li 0.55992533 3.04048707 7.37394013 1.39515424 -1.41248798 0.64604229 +Li 4.47940287 3.54723472 4.02214888 -0.70578289 0.08970585 0.18065964 +Li 1.67977607 5.06747839 2.68143250 1.89080012 1.27230275 -0.18311667 +Li 2.23970140 5.57422626 6.03322351 0.66892785 0.59219569 0.59290892 +16 +Lattice="6.71910427 -2.9e-07 -2.9e-07 0.0 6.08097418 -2.7e-07 0.0 0.0 8.04429847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.4170150756836 pbc="T T T" +Sc 6.71276070 4.49819707 4.92024785 -0.13572264 1.13811147 1.68155396 +Sc 2.23970140 2.53373917 4.69250720 -1.03899097 -2.12041521 -1.39399064 +Sc 5.03932820 4.56073042 7.37393987 2.03676367 1.14835250 -2.40351343 +Sc 6.15917894 4.05398254 2.01107417 -0.74520367 -1.07485402 -0.91203642 +S 5.03932820 -0.00000022 1.34071622 0.23536921 0.11498681 0.34171790 +S 6.15917894 -0.00000027 3.35179079 0.60789371 0.21610367 -0.42119852 +S 1.11985073 2.02699132 2.01107448 1.57128763 0.62125707 -0.72043818 +S 2.79962680 1.52024342 0.67035799 -2.11637020 0.21562910 0.85691452 +S 3.35955213 3.04048695 6.70358175 -0.99060738 -1.12231946 -2.10171652 +S 6.15917894 0.50674756 6.70358174 1.35014617 -0.42948353 -1.16812003 +S 3.35955213 0.50674768 4.02214907 -1.32311606 -0.24984607 1.13091397 +S 3.35955213 4.56073049 0.67035783 -2.70054841 1.00076139 3.87341881 +Li 0.55992533 3.04048707 7.37394013 1.39515424 -1.41248798 0.64604229 +Li 4.47940287 3.54723472 4.02214888 -0.70578289 0.08970585 0.18065964 +Li 1.67977607 5.06747839 2.68143250 1.89080012 1.27230275 -0.18311667 +Li 2.23970140 5.57422626 6.03322351 0.66892785 0.59219569 0.59290892 +16 +Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.13785552978516 pbc="T T T" +Sc 8.97403938 5.11040674 2.59409431 2.27021313 -0.11706072 -2.14321804 +Sc 0.78432332 -0.00000003 2.68580389 3.03008509 0.83740371 -2.83704019 +Sc 6.27458686 3.92078795 3.06948979 0.26330400 0.33835500 0.11591545 +Sc 3.92161680 3.26732338 -0.00000031 -4.17088127 -0.76175421 0.14858776 +S 6.27458686 -0.00000027 0.76737230 0.05011368 0.44470924 0.34666720 +S 5.49026344 -0.00000024 3.06949000 0.12154573 0.30312413 -0.12175389 +S 3.92161680 7.18811160 0.38368578 0.60229743 0.57840943 -0.04415804 +S 1.56864674 1.96039404 3.83686261 0.77787244 0.21192734 -1.78330696 +S 1.56864674 -0.00000007 0.38368619 6.00364637 -1.19131124 2.03064871 +S 1.56864674 3.92078816 1.15105859 1.37661350 1.01863301 1.57496214 +S 5.49026344 4.57425266 0.76737213 1.66807151 0.91045290 1.10810077 +S 8.62755692 3.92078785 -0.00000055 -1.96786427 -0.12163299 0.05380526 +Li 8.62755692 2.61385841 2.30211718 0.77225280 -1.71059000 -0.40555868 +Li 3.92161680 1.96039394 2.30211741 -0.40101156 -1.70686400 -0.14693113 +Li 7.84323350 7.18811143 3.45317584 -3.02763367 0.52034581 -0.06152707 +Li 0.00000000 0.00000000 0.00000000 -7.36862421 0.44585228 2.16480684 +16 +Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.13785552978516 pbc="T T T" +Sc 8.97403938 5.11040674 2.59409431 2.27021313 -0.11706072 -2.14321804 +Sc 0.78432332 -0.00000003 2.68580389 3.03008509 0.83740371 -2.83704019 +Sc 6.27458686 3.92078795 3.06948979 0.26330400 0.33835500 0.11591545 +Sc 3.92161680 3.26732338 -0.00000031 -4.17088127 -0.76175421 0.14858776 +S 6.27458686 -0.00000027 0.76737230 0.05011368 0.44470924 0.34666720 +S 5.49026344 -0.00000024 3.06949000 0.12154573 0.30312413 -0.12175389 +S 3.92161680 7.18811160 0.38368578 0.60229743 0.57840943 -0.04415804 +S 1.56864674 1.96039404 3.83686261 0.77787244 0.21192734 -1.78330696 +S 1.56864674 -0.00000007 0.38368619 6.00364637 -1.19131124 2.03064871 +S 1.56864674 3.92078816 1.15105859 1.37661350 1.01863301 1.57496214 +S 5.49026344 4.57425266 0.76737213 1.66807151 0.91045290 1.10810077 +S 8.62755692 3.92078785 -0.00000055 -1.96786427 -0.12163299 0.05380526 +Li 8.62755692 2.61385841 2.30211718 0.77225280 -1.71059000 -0.40555868 +Li 3.92161680 1.96039394 2.30211741 -0.40101156 -1.70686400 -0.14693113 +Li 7.84323350 7.18811143 3.45317584 -3.02763367 0.52034581 -0.06152707 +Li 0.00000000 0.00000000 0.00000000 -7.36862421 0.44585228 2.16480684 +16 +Lattice="9.41188024 -4.1e-07 -4.1e-07 0.0 7.84157645 -3.4e-07 0.0 0.0 4.60423533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.13785552978516 pbc="T T T" +Sc 8.97403938 5.11040674 2.59409431 2.27021313 -0.11706072 -2.14321804 +Sc 0.78432332 -0.00000003 2.68580389 3.03008509 0.83740371 -2.83704019 +Sc 6.27458686 3.92078795 3.06948979 0.26330400 0.33835500 0.11591545 +Sc 3.92161680 3.26732338 -0.00000031 -4.17088127 -0.76175421 0.14858776 +S 6.27458686 -0.00000027 0.76737230 0.05011368 0.44470924 0.34666720 +S 5.49026344 -0.00000024 3.06949000 0.12154573 0.30312413 -0.12175389 +S 3.92161680 7.18811160 0.38368578 0.60229743 0.57840943 -0.04415804 +S 1.56864674 1.96039404 3.83686261 0.77787244 0.21192734 -1.78330696 +S 1.56864674 -0.00000007 0.38368619 6.00364637 -1.19131124 2.03064871 +S 1.56864674 3.92078816 1.15105859 1.37661350 1.01863301 1.57496214 +S 5.49026344 4.57425266 0.76737213 1.66807151 0.91045290 1.10810077 +S 8.62755692 3.92078785 -0.00000055 -1.96786427 -0.12163299 0.05380526 +Li 8.62755692 2.61385841 2.30211718 0.77225280 -1.71059000 -0.40555868 +Li 3.92161680 1.96039394 2.30211741 -0.40101156 -1.70686400 -0.14693113 +Li 7.84323350 7.18811143 3.45317584 -3.02763367 0.52034581 -0.06152707 +Li 0.00000000 0.00000000 0.00000000 -7.36862421 0.44585228 2.16480684 +16 +Lattice="6.78896698 -3e-07 -3e-07 0.0 6.78896698 -3e-07 0.0 0.0 7.82772264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.21641540527344 pbc="T T T" +Sc 1.98395530 4.29259435 7.38269950 -3.14485002 1.68862653 0.39534175 +Sc 0.56574723 1.69724172 -0.00000010 -1.50249481 -1.25242341 2.55742455 +Sc 1.69724174 2.26298890 5.21848161 -0.00613320 -1.90217698 -2.29445410 +Sc 3.96023072 3.96023054 5.21848144 2.74264979 -0.16973507 -2.81820250 +S 5.09172524 5.65747224 3.91386085 -0.13786094 -0.61293083 0.44911921 +S 2.82873626 0.56574710 3.26155098 -2.56327176 0.17244536 1.09617126 +S 5.09172524 0.56574700 1.30462022 0.88902104 1.10267627 -1.50979757 +S 5.09172524 2.82873604 3.26155078 -0.32548657 0.47470415 0.83475304 +S 0.56574723 0.56574720 3.91386127 1.90514398 -0.17622718 0.10958433 +S 0.56574723 6.22321973 0.65230989 0.44136479 0.46923685 -0.35143536 +S 0.00000000 3.96023072 0.65231002 -1.12942433 -1.44844580 0.78099114 +S 3.96023072 5.09172506 7.17541205 2.26813531 1.64243555 1.58462572 +Li 3.39448349 5.09172508 1.95693029 0.65729332 0.29128277 0.45914292 +Li 5.65747246 1.69724150 5.87079166 -0.98789757 -0.79337788 -1.36281514 +Li 1.69724174 5.09172516 4.56617121 -1.19674134 1.75414121 -1.03620672 +Li 3.39448349 2.26298882 -0.00000025 2.09055090 -1.24023128 1.10575676 +16 +Lattice="6.76135659 0.22044454 0.19895795 0.27299766 7.90489759 -0.37249357 0.22190916 -0.30969319 7.70209744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.67601776123047 pbc="T T T" +Sc 1.93019514 5.48044360 7.16799537 -0.62437779 0.30827251 0.11402110 +Sc 0.08785275 1.73360488 0.27965641 0.13277946 0.42987692 -0.32179102 +Sc 1.81349085 2.88088227 4.71274372 -0.24191363 0.56834114 0.50756514 +Sc 4.62131028 4.95536418 5.28374693 0.51385206 0.21426725 0.07422766 +S 5.13367051 6.40622924 3.52638706 -0.01055024 0.04145165 -0.08539289 +S 2.54249942 1.11310072 3.33928005 -0.19466782 -0.61395085 -0.30776656 +S 4.89052854 0.79621400 0.55775181 0.08300042 -0.23477560 -0.14880967 +S 5.16914506 2.87736627 4.43692874 0.04616299 0.11521566 -0.02557354 +S 0.97416717 0.56660589 4.63414598 0.06751217 -0.40495005 0.09496495 +S 2.14532070 8.13326791 -0.25619410 0.09446400 -0.33112395 -0.07852177 +S 0.47900927 4.11532088 0.64021607 0.05762639 0.07122864 0.16990034 +S 4.08038166 4.58921536 7.67955678 0.21107839 -0.22362591 0.18691772 +Li 4.94734757 6.61363107 1.22980249 0.04843675 -0.02145315 -0.12580669 +Li 4.99790828 0.64108461 4.53354146 -0.03942148 -0.11022635 0.14621937 +Li 1.81186615 6.17199104 3.66745103 0.03211524 0.32926112 -0.21510911 +Li 3.36091013 2.58684178 0.53560132 -0.17609689 -0.13780917 0.01495504 +16 +Lattice="6.76135659 0.22044454 0.19895795 0.27299766 7.90489759 -0.37249357 0.22190916 -0.30969319 7.70209744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.67601776123047 pbc="T T T" +Sc 1.93019514 5.48044360 7.16799537 -0.62437779 0.30827251 0.11402110 +Sc 0.08785275 1.73360488 0.27965641 0.13277946 0.42987692 -0.32179102 +Sc 1.81349085 2.88088227 4.71274372 -0.24191363 0.56834114 0.50756514 +Sc 4.62131028 4.95536418 5.28374693 0.51385206 0.21426725 0.07422766 +S 5.13367051 6.40622924 3.52638706 -0.01055024 0.04145165 -0.08539289 +S 2.54249942 1.11310072 3.33928005 -0.19466782 -0.61395085 -0.30776656 +S 4.89052854 0.79621400 0.55775181 0.08300042 -0.23477560 -0.14880967 +S 5.16914506 2.87736627 4.43692874 0.04616299 0.11521566 -0.02557354 +S 0.97416717 0.56660589 4.63414598 0.06751217 -0.40495005 0.09496495 +S 2.14532070 8.13326791 -0.25619410 0.09446400 -0.33112395 -0.07852177 +S 0.47900927 4.11532088 0.64021607 0.05762639 0.07122864 0.16990034 +S 4.08038166 4.58921536 7.67955678 0.21107839 -0.22362591 0.18691772 +Li 4.94734757 6.61363107 1.22980249 0.04843675 -0.02145315 -0.12580669 +Li 4.99790828 0.64108461 4.53354146 -0.03942148 -0.11022635 0.14621937 +Li 1.81186615 6.17199104 3.66745103 0.03211524 0.32926112 -0.21510911 +Li 3.36091013 2.58684178 0.53560132 -0.17609689 -0.13780917 0.01495504 +16 +Lattice="6.43185997 -3.33823645 3.32617098 0.0 11.14799619 4.69571651 0.0 0.0 5.19949639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.86359405517578 pbc="T T T" +Sc 0.08595711 1.91610540 5.69076621 -0.00602594 0.84565759 -0.46573642 +Sc 1.60796499 1.02344029 2.91403628 0.68022400 0.56589532 -0.05280209 +Sc 0.00000000 10.21899654 6.03757226 -2.84414315 -1.77755678 2.42612743 +Sc 3.21592998 2.97588022 4.48621680 0.66040277 -0.71195161 -0.61384964 +S 2.67994168 3.25406658 7.24207544 0.20348263 -0.98240036 -0.52867430 +S 5.35988329 4.65013380 8.93532637 -0.84015965 -0.38701028 0.38804534 +S 1.07197668 8.73362404 4.46745892 1.42471731 1.33125591 -1.01683569 +S 0.00000000 6.50299774 4.03904205 -0.30688250 -2.01353478 -1.30136085 +S 2.14395330 7.24825167 8.09684198 -0.02899015 0.45542449 0.21233675 +S 0.53598831 5.29581174 7.39124420 -1.55419755 0.73268759 1.26859450 +S 3.21592998 4.83387952 5.70212754 0.05187204 2.29649544 1.39592028 +S 3.75191829 7.34269220 10.61956851 1.93855381 -0.51801294 -0.22326966 +Li 2.14395330 -0.18374583 5.39965563 1.96397138 -0.50307238 -0.50716686 +Li 5.35988329 0.93413500 9.10325300 0.03598244 0.99518299 0.26603281 +Li 5.89587166 7.15894645 12.11960193 -1.32174039 -0.46564153 -1.04340744 +Li 4.82389498 1.21232136 6.65961525 -0.05706734 0.13658066 -0.20395450 +16 +Lattice="6.43185997 -3.33823645 3.32617098 0.0 11.14799619 4.69571651 0.0 0.0 5.19949639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.86359405517578 pbc="T T T" +Sc 0.08595711 1.91610540 5.69076621 -0.00602594 0.84565759 -0.46573642 +Sc 1.60796499 1.02344029 2.91403628 0.68022400 0.56589532 -0.05280209 +Sc 0.00000000 10.21899654 6.03757226 -2.84414315 -1.77755678 2.42612743 +Sc 3.21592998 2.97588022 4.48621680 0.66040277 -0.71195161 -0.61384964 +S 2.67994168 3.25406658 7.24207544 0.20348263 -0.98240036 -0.52867430 +S 5.35988329 4.65013380 8.93532637 -0.84015965 -0.38701028 0.38804534 +S 1.07197668 8.73362404 4.46745892 1.42471731 1.33125591 -1.01683569 +S 0.00000000 6.50299774 4.03904205 -0.30688250 -2.01353478 -1.30136085 +S 2.14395330 7.24825167 8.09684198 -0.02899015 0.45542449 0.21233675 +S 0.53598831 5.29581174 7.39124420 -1.55419755 0.73268759 1.26859450 +S 3.21592998 4.83387952 5.70212754 0.05187204 2.29649544 1.39592028 +S 3.75191829 7.34269220 10.61956851 1.93855381 -0.51801294 -0.22326966 +Li 2.14395330 -0.18374583 5.39965563 1.96397138 -0.50307238 -0.50716686 +Li 5.35988329 0.93413500 9.10325300 0.03598244 0.99518299 0.26603281 +Li 5.89587166 7.15894645 12.11960193 -1.32174039 -0.46564153 -1.04340744 +Li 4.82389498 1.21232136 6.65961525 -0.05706734 0.13658066 -0.20395450 +16 +Lattice="6.67478847 1.48500582 1.97446975 0.0 6.83798533 1.97446975 0.0 0.0 7.1173432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.93221282958984 pbc="T T T" +Sc 5.75856469 2.88347262 2.74730958 -2.02695942 -2.25646353 2.24522543 +Sc 4.44985900 4.40899655 7.64155545 -0.61534435 -0.22529563 -0.94120991 +Sc 0.55623235 1.83324681 5.40305207 1.46588266 -1.26365185 -0.78898782 +Sc 1.66869712 0.37125146 1.67984133 2.23069954 -3.49382520 -3.67804837 +S 0.00000000 0.56983209 3.13009883 -3.77784848 -0.06430098 2.14649987 +S 4.44985900 4.40899655 4.67599576 0.79649454 -1.19807351 0.22738056 +S 3.89362659 6.56457448 9.32139676 0.14833881 0.78539455 0.43798363 +S 3.89362659 6.56457448 6.94894898 -0.30296648 1.01059508 0.30303735 +S 2.22492947 1.06483402 3.78825541 1.97627246 0.82083124 0.78861797 +S 2.22492947 5.05365884 7.31247715 -1.80276358 -0.47911984 -0.29959190 +S 2.22492947 3.34416251 4.44641200 -0.19400856 0.62677407 -0.33596259 +S 6.11855612 7.05957643 4.64154595 1.59319794 1.66438723 -0.18611726 +Li 6.11855612 5.35008009 9.48593592 0.70731509 2.54247141 1.53566062 +Li 2.22492947 2.77433036 1.31631315 -0.08491208 1.41495776 0.20872332 +Li 4.44985900 2.12966813 6.39028696 -0.36079881 -1.13338137 -0.99172705 +Li 0.00000000 4.55865691 4.87498477 0.24740103 1.24870014 -0.67148423 +16 +Lattice="7.18129555 1.43155758 2.50267529 -0.2005218 7.73725694 2.31817508 0.56513902 0.43318554 6.74440672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.7034912109375 pbc="T T T" +Sc 5.84482290 2.65111240 3.77692366 0.00400810 -0.21605963 -0.10186434 +Sc 5.10876799 5.18198378 7.79453767 -0.05499215 -0.19105494 0.11261616 +Sc 1.18075752 2.28882627 5.25896768 0.17231776 -0.34594539 -0.35231191 +Sc 2.00101829 0.25446589 1.22007879 0.24138662 0.22134741 0.56899607 +S -0.15302285 1.19048416 3.47430989 -0.98943377 -0.38002977 0.06066787 +S 4.99107606 4.54159124 5.24855209 -0.45109206 0.08539611 -0.45594814 +S 4.60517506 7.88653822 9.97882460 0.03561825 -0.41175920 -0.54685283 +S 4.34358221 7.17919725 6.80119947 -0.38900495 0.16164654 0.66958499 +S 2.26774348 0.89409014 3.53010411 0.46359020 -0.13148278 -0.53791952 +S 2.74455362 5.98173931 7.57433570 0.11026754 0.01792267 -0.04414067 +S 3.41149544 3.28988646 4.29411053 0.28126121 0.84829569 0.46310195 +S 6.88917800 8.25428082 5.54186512 0.37783992 0.22486649 -0.25313604 +Li 6.86498392 7.76574736 10.22027272 0.18570511 0.01654571 -0.10163800 +Li 1.52295535 3.29423052 1.47297151 -0.07281205 -0.08424795 0.47456703 +Li 4.63096260 2.17015933 6.41974169 0.11267325 0.05908438 0.03464069 +Li 0.79517173 5.35041379 4.68560167 -0.02733291 0.12547491 0.00963690 +16 +Lattice="7.18129555 1.43155758 2.50267529 -0.2005218 7.73725694 2.31817508 0.56513902 0.43318554 6.74440672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.7034912109375 pbc="T T T" +Sc 5.84482290 2.65111240 3.77692366 0.00400810 -0.21605963 -0.10186434 +Sc 5.10876799 5.18198378 7.79453767 -0.05499215 -0.19105494 0.11261616 +Sc 1.18075752 2.28882627 5.25896768 0.17231776 -0.34594539 -0.35231191 +Sc 2.00101829 0.25446589 1.22007879 0.24138662 0.22134741 0.56899607 +S -0.15302285 1.19048416 3.47430989 -0.98943377 -0.38002977 0.06066787 +S 4.99107606 4.54159124 5.24855209 -0.45109206 0.08539611 -0.45594814 +S 4.60517506 7.88653822 9.97882460 0.03561825 -0.41175920 -0.54685283 +S 4.34358221 7.17919725 6.80119947 -0.38900495 0.16164654 0.66958499 +S 2.26774348 0.89409014 3.53010411 0.46359020 -0.13148278 -0.53791952 +S 2.74455362 5.98173931 7.57433570 0.11026754 0.01792267 -0.04414067 +S 3.41149544 3.28988646 4.29411053 0.28126121 0.84829569 0.46310195 +S 6.88917800 8.25428082 5.54186512 0.37783992 0.22486649 -0.25313604 +Li 6.86498392 7.76574736 10.22027272 0.18570511 0.01654571 -0.10163800 +Li 1.52295535 3.29423052 1.47297151 -0.07281205 -0.08424795 0.47456703 +Li 4.63096260 2.17015933 6.41974169 0.11267325 0.05908438 0.03464069 +Li 0.79517173 5.35041379 4.68560167 -0.02733291 0.12547491 0.00963690 +16 +Lattice="6.96027861 1.52460523 2.01575212 0.0 7.12529996 2.01575212 0.0 0.0 7.40494133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.38288879394531 pbc="T T T" +Sc 3.31599436 5.92140126 6.82516189 -0.57704145 0.90030152 -1.35828018 +Sc 1.74006965 3.94380129 5.21428475 -0.75065267 0.24641144 -1.88113451 +Sc 4.64018576 1.01640349 6.28046233 1.47275174 -0.58906430 0.59839702 +Sc 3.48013930 3.13740258 7.85057784 -0.04913506 -1.61186469 0.45433545 +S 5.80023215 1.86427933 8.63563567 -0.80391997 0.48727071 -1.62786853 +S 6.38025542 6.74152977 10.14744978 -0.63363850 -1.18171048 -0.58546829 +S 1.16004646 5.59807585 3.08192970 0.15151680 0.65693164 1.30800796 +S 0.58002319 0.72082540 1.57011559 -0.15884560 -0.67621505 -0.28828400 +S 6.38025542 4.96020478 4.08980576 -0.50298059 0.94670129 -0.88465548 +S 2.90011611 6.57300213 4.37092548 1.12137616 -0.81765467 0.77289933 +S 4.06016250 0.88935305 3.64416915 0.27699685 -0.25599593 1.10988927 +S 1.16004646 2.03542587 3.92528897 -0.37330472 0.22131065 0.96053392 +Li 5.80023215 5.42692931 7.79227640 0.92911941 -0.58748764 0.38236755 +Li 4.64018576 3.39150345 5.10114437 0.88032043 0.83672774 -1.13349915 +Li 1.74006965 0.38115131 6.67472245 -1.07932961 0.29625034 0.17432439 +Li 3.48013930 4.91872757 2.18373146 0.09676700 1.12808716 1.99843431 +16 +Lattice="8.18137039 2.16974601 2.34970395 0.46919032 7.50519639 2.47565861 0.29861385 0.51171749 7.17388533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.70623016357422 pbc="T T T" +Sc 4.38031464 7.27496190 7.23147335 -0.22286636 -0.01523258 0.32528585 +Sc 2.57919889 5.01270083 4.48778220 -0.54493582 -0.17812198 0.37322047 +Sc 5.95292435 1.63910446 6.60615520 -0.43308973 1.17261291 0.01252753 +Sc 4.29155544 4.14666852 8.75915845 -0.37840956 -0.36879888 0.15597837 +S 6.22202390 3.99831796 7.36517922 0.26169407 0.01550382 -0.13780351 +S 7.50453749 7.73398358 10.52628413 0.44270179 -0.34057373 0.29703957 +S 1.22002122 6.07593976 2.78243158 0.02345824 0.27471870 0.58124560 +S 0.21882688 0.44526380 1.17235650 0.04424301 -0.95337921 0.45234394 +S 7.82746972 5.42821950 4.11009115 -0.21068057 -0.40068200 -0.07160491 +S 3.95628147 6.93159062 4.96506190 0.07900411 0.06088127 -0.40950042 +S 5.25541667 1.70178784 4.34673158 0.06920594 0.30869505 -0.55938762 +S 2.08590624 2.86440844 5.38697288 0.06945376 0.19795638 -0.11273175 +Li 8.19248428 5.12349550 9.05473510 -0.01668543 0.05553994 0.04274679 +Li 6.16943207 3.89778594 4.82187693 0.03883723 0.14751530 -0.16601104 +Li 1.49690108 0.97518890 6.35657384 0.37663805 0.08645184 -0.83148843 +Li 5.25399183 5.98954409 3.25287595 0.40143114 -0.06308665 0.04813943 +16 +Lattice="8.18137039 2.16974601 2.34970395 0.46919032 7.50519639 2.47565861 0.29861385 0.51171749 7.17388533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.70623016357422 pbc="T T T" +Sc 4.38031464 7.27496190 7.23147335 -0.22286636 -0.01523258 0.32528585 +Sc 2.57919889 5.01270083 4.48778220 -0.54493582 -0.17812198 0.37322047 +Sc 5.95292435 1.63910446 6.60615520 -0.43308973 1.17261291 0.01252753 +Sc 4.29155544 4.14666852 8.75915845 -0.37840956 -0.36879888 0.15597837 +S 6.22202390 3.99831796 7.36517922 0.26169407 0.01550382 -0.13780351 +S 7.50453749 7.73398358 10.52628413 0.44270179 -0.34057373 0.29703957 +S 1.22002122 6.07593976 2.78243158 0.02345824 0.27471870 0.58124560 +S 0.21882688 0.44526380 1.17235650 0.04424301 -0.95337921 0.45234394 +S 7.82746972 5.42821950 4.11009115 -0.21068057 -0.40068200 -0.07160491 +S 3.95628147 6.93159062 4.96506190 0.07900411 0.06088127 -0.40950042 +S 5.25541667 1.70178784 4.34673158 0.06920594 0.30869505 -0.55938762 +S 2.08590624 2.86440844 5.38697288 0.06945376 0.19795638 -0.11273175 +Li 8.19248428 5.12349550 9.05473510 -0.01668543 0.05553994 0.04274679 +Li 6.16943207 3.89778594 4.82187693 0.03883723 0.14751530 -0.16601104 +Li 1.49690108 0.97518890 6.35657384 0.37663805 0.08645184 -0.83148843 +Li 5.25399183 5.98954409 3.25287595 0.40143114 -0.06308665 0.04813943 +4 +Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.685827255249023 pbc="T T T" +Li 0.98628522 2.53613997 1.94634699 4.71741247 0.22395433 3.24095130 +S 2.27283345 0.35542513 2.03641811 -5.81705236 -0.31935883 7.07572508 +S 3.02372990 2.32871681 1.43454065 -6.51725197 3.27273679 -4.78335714 +Sc 0.36874963 0.73749927 1.47499857 7.61689234 -3.17733407 -5.53331900 +4 +Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.540725708007812 pbc="T T T" +Li 0.74247346 2.41147753 2.64529271 -0.00621165 -0.00159496 -0.00343675 +S 2.10171995 0.56784653 2.64438845 1.59962869 -0.00298826 0.01161885 +S 3.06673470 2.41118564 0.80208588 -1.58778667 0.00051663 -0.01111725 +Sc 0.74067009 0.56727149 0.80053724 -0.00563042 0.00406674 0.00293522 +4 +Lattice="3.68749626 -1.6e-07 -1.6e-07 0.0 3.68749626 -1.6e-07 0.0 0.0 3.68749626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.540725708007812 pbc="T T T" +Li 0.74247346 2.41147753 2.64529271 -0.00621165 -0.00159496 -0.00343675 +S 2.10171995 0.56784653 2.64438845 1.59962869 -0.00298826 0.01161885 +S 3.06673470 2.41118564 0.80208588 -1.58778667 0.00051663 -0.01111725 +Sc 0.74067009 0.56727149 0.80053724 -0.00563042 0.00406674 0.00293522 +4 +Lattice="3.3100294 -1.4e-07 -1.4e-07 0.0 3.27470002 -1.4e-07 0.0 0.0 4.32745416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.476531982421875 pbc="T T T" +Li 0.16907233 2.12641663 0.70288318 -2.36922407 0.93885499 -2.83019304 +S 0.94540252 2.20890524 2.65053538 -0.34795779 0.90208900 9.74327946 +S 2.62820369 0.14400040 2.54615703 1.44944167 0.13405752 7.18578291 +Sc 0.99300882 0.65494006 1.73098172 1.26774120 -1.97500348 -14.09886837 +4 +Lattice="3.99690983 -1.7e-07 -1.7e-07 0.0 4.35332036 -1.9e-07 0.0 0.0 3.73443132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73421287536621 pbc="T T T" +Sc 2.87812964 0.82052545 0.64397115 0.17539443 -0.16079560 -0.85885596 +Li 2.43746046 3.06276925 2.26790470 3.44979596 -1.49821615 2.65595770 +S 1.01578186 3.71030856 1.40135250 -2.82514906 1.98364687 -4.03640223 +S 0.39969098 1.74132817 2.24065889 -0.80004179 -0.32463589 2.23930073 +4 +Lattice="3.99690983 -1.7e-07 -1.7e-07 0.0 4.35332036 -1.9e-07 0.0 0.0 3.73443132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.57163429260254 pbc="T T T" +Sc 2.68286605 0.70304785 0.24016184 -0.00312182 0.00046097 0.00526738 +Li 2.68148696 2.87860407 2.10642763 0.00166395 0.00342496 0.00239645 +S 0.68301985 4.04989782 1.69217321 0.00295842 2.00051117 -1.29172766 +S 0.68369009 1.70338170 2.51512460 -0.00150049 -2.00439692 1.28406382 +4 +Lattice="3.39717104 0.0007936 0.00060205 -0.00249824 6.02955931 -0.22225354 -0.00102798 -0.03925433 3.46509906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.356571197509766 pbc="T T T" +Sc 2.27762752 0.96956200 0.18692296 0.01434731 -0.00114395 -0.00299576 +Li 2.27797735 3.96341563 1.80384417 0.00069430 0.00117672 -0.00233163 +S 0.57886195 5.53748609 1.12248003 -0.00838271 0.12071493 0.20873910 +S 0.57943484 2.39131382 2.49239572 -0.00665882 -0.12074776 -0.20341176 +4 +Lattice="4.26621854 -1.9e-07 -1.9e-07 0.0 3.39077537 -1.5e-07 0.0 0.0 4.8308096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.52845573425293 pbc="T T T" +Sc 0.24867489 3.27393063 2.98218619 -5.42818737 4.15776539 10.25753212 +Li 3.14620588 1.46145375 2.05499205 -2.32115459 -1.29376459 -2.85725021 +S 2.29529021 3.07034835 2.65767701 6.09393597 2.42687488 1.65592778 +S 0.85324371 1.69538771 1.93232397 1.65540707 -5.29087448 -9.05620956 +4 +Lattice="4.26621854 -1.9e-07 -1.9e-07 0.0 3.39077537 -1.5e-07 0.0 0.0 4.8308096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.888460159301758 pbc="T T T" +Sc 0.56874457 3.22836310 3.67046834 0.00396103 -0.01580694 0.29875281 +Li 2.70282820 1.52016826 1.15427906 0.00390780 -0.00483432 0.10854900 +S 2.70190759 3.22920118 3.73247125 0.00030126 -0.00784037 -0.53675079 +S 0.56993429 1.52338787 1.06996056 -0.00817060 0.02848166 0.12944904 +4 +Lattice="5.00609348 2.22e-06 3.021e-05 1.9e-06 3.67767606 -0.00030402 -2.517e-05 0.00051283 3.73259644" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.20998764038086 pbc="T T T" +Sc 0.66806497 3.49617281 2.79260600 0.00004958 -0.00041831 -0.00030611 +Li 3.17103754 1.65702551 0.92661293 0.00001291 -0.00003745 -0.00032134 +S 3.17107232 3.49601792 2.79213793 0.00009620 0.00003494 0.00088753 +S 0.66799591 1.65683983 0.92642046 -0.00015868 0.00042073 -0.00026003 +4 +Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.271089553833008 pbc="T T T" +Sc 1.65034602 -0.74427679 1.60497809 2.89799905 -2.79185677 -8.76893330 +Li 2.70472651 0.60834437 3.20900138 3.25839233 0.15188146 2.45776892 +S 1.97335458 2.15940567 3.87858429 -1.76114690 3.67781138 7.38458729 +S 0.88207490 0.84877704 2.64217069 -4.39524460 -1.03783655 -1.07342410 +4 +Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.451374053955078 pbc="T T T" +Sc 1.80250805 -0.97956756 0.62627831 -0.00189871 -0.00134417 -0.45904905 +Li 2.78264621 0.71723632 3.72923387 0.00139114 0.00602001 -0.27186468 +S 1.80308375 2.41670324 4.95681563 -0.00083935 -0.00440174 0.02437848 +S 0.82226401 0.71787830 2.02240664 0.00134683 -0.00027406 0.70653534 +4 +Lattice="2.94024965 -1.69755416 -1.5e-07 0.0 3.39510797 -1.5e-07 0.0 0.0 6.60542666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.451374053955078 pbc="T T T" +Sc 1.80250805 -0.97956756 0.62627831 -0.00189871 -0.00134417 -0.45904905 +Li 2.78264621 0.71723632 3.72923387 0.00139114 0.00602001 -0.27186468 +S 1.80308375 2.41670324 4.95681563 -0.00083935 -0.00440174 0.02437848 +S 0.82226401 0.71787830 2.02240664 0.00134683 -0.00027406 0.70653534 +4 +Lattice="3.08552681 -1.3e-07 0.04832969 0.0 4.02671888 -1.8e-07 0.0 0.0 3.97651962" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.2587165832519531 pbc="T T T" +Li 0.28192048 1.73241022 2.44673552 0.21858512 3.32509518 4.36530161 +S 0.08151592 3.77016583 2.15830977 -14.60138702 4.39438057 2.63703680 +S 1.53901455 3.50980932 2.12593041 13.23042870 -20.37672043 2.68150854 +Sc 1.85131609 1.20801575 1.61960573 1.15237665 12.65724564 -9.68384647 +4 +Lattice="3.23174745 -1.86585051 -1.6e-07 0.0 3.73170065 -1.6e-07 0.0 0.0 3.95531002" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.965688705444336 pbc="T T T" +Li 1.56451337 -0.64929552 1.99162112 -2.20304585 6.01428127 1.84376729 +S 0.11042513 0.77065103 2.37844428 -18.81280899 -12.37084675 19.01559067 +S 2.77168131 0.85154221 1.58004521 26.15874672 -12.33965588 -2.16793156 +Sc 1.29269898 1.49268034 1.58212412 -5.14288998 18.69622612 -18.69142723 +4 +Lattice="3.67993545 -1.6e-07 -1.6e-07 0.0 3.67993545 -1.6e-07 0.0 0.0 3.67993545" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.456762313842773 pbc="T T T" +Li 1.19659968 0.58917149 2.38722204 -1.81656456 1.29873431 3.74609661 +S 3.33169337 2.22332644 1.71535545 7.47000313 -2.48727918 4.35764456 +S 1.65760330 2.44034382 1.59012643 -5.91845846 -1.50482857 -1.35753822 +Sc 2.94394836 0.36799367 1.47197433 0.26501817 2.69337416 -6.74620342 +4 +Lattice="2.9509083 -1.3e-07 -1.3e-07 0.0 2.9509083 -1.3e-07 0.0 0.0 5.82345808" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.065578460693359 pbc="T T T" +Li 0.11003276 0.77446054 2.30737547 5.92671585 -0.51542085 -5.14251137 +S 2.07826056 2.32121979 2.66004103 -2.72060251 3.04313755 -13.11386585 +S 0.59001644 2.01643234 3.60021768 -10.15688229 10.25129032 7.16222477 +Sc 1.77054498 0.88527256 3.49407496 6.95076799 -12.77900600 11.09415054 +16 +Lattice="5.20830206 -2.3e-07 -2.3e-07 0.0 5.20830206 -2.3e-07 0.0 0.0 13.02821446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.29315948486328 pbc="T T T" +Sc 3.30829899 3.67390576 8.83425825 0.97466469 -0.49053735 -0.81451625 +Sc 1.73610067 2.60415095 6.51410704 0.08390018 0.28033251 1.68901324 +Sc 0.86805036 4.34025166 9.77116061 -0.26585460 0.88582504 0.26919460 +Sc 4.34025170 1.73610048 5.42842247 -0.50788116 -0.79043525 -4.80726337 +S 4.34025170 -0.00000019 3.25705342 0.00613336 -0.15602306 1.02297938 +S 1.73610067 4.34025162 2.17136885 -0.11737988 -1.11759043 -0.83879280 +S 3.90622654 4.34025153 1.08568413 -1.19842982 -0.58297479 0.70614028 +S 2.60415103 2.60415091 -0.00000023 -0.27364427 0.33168089 -0.12137680 +S 0.86805036 0.43402512 11.94252991 -0.44247562 -0.67763859 -2.33562899 +S 0.43402515 2.60415101 1.08568436 1.52667034 1.60216439 0.34946737 +S 1.73610067 1.73610059 4.34273796 0.05520090 -0.09177161 0.97728449 +S 4.77427691 2.17012566 7.59979142 0.24749202 0.04802661 2.18053341 +Li 4.77427691 3.47220118 11.94252960 0.11185148 -0.65629095 0.88953412 +Li 3.47220139 4.34025155 5.42842239 -0.09711663 0.59651774 -0.81000096 +Li 3.47220139 0.43402500 10.85684517 -0.15911712 1.18352175 1.32326186 +Li 0.86805036 -0.00000004 6.51410719 0.05598584 -0.36480686 0.32016975 +16 +Lattice="5.20830206 -2.3e-07 -2.3e-07 0.0 5.20830206 -2.3e-07 0.0 0.0 13.02821446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.29315948486328 pbc="T T T" +Sc 3.30829899 3.67390576 8.83425825 0.97466469 -0.49053735 -0.81451625 +Sc 1.73610067 2.60415095 6.51410704 0.08390018 0.28033251 1.68901324 +Sc 0.86805036 4.34025166 9.77116061 -0.26585460 0.88582504 0.26919460 +Sc 4.34025170 1.73610048 5.42842247 -0.50788116 -0.79043525 -4.80726337 +S 4.34025170 -0.00000019 3.25705342 0.00613336 -0.15602306 1.02297938 +S 1.73610067 4.34025162 2.17136885 -0.11737988 -1.11759043 -0.83879280 +S 3.90622654 4.34025153 1.08568413 -1.19842982 -0.58297479 0.70614028 +S 2.60415103 2.60415091 -0.00000023 -0.27364427 0.33168089 -0.12137680 +S 0.86805036 0.43402512 11.94252991 -0.44247562 -0.67763859 -2.33562899 +S 0.43402515 2.60415101 1.08568436 1.52667034 1.60216439 0.34946737 +S 1.73610067 1.73610059 4.34273796 0.05520090 -0.09177161 0.97728449 +S 4.77427691 2.17012566 7.59979142 0.24749202 0.04802661 2.18053341 +Li 4.77427691 3.47220118 11.94252960 0.11185148 -0.65629095 0.88953412 +Li 3.47220139 4.34025155 5.42842239 -0.09711663 0.59651774 -0.81000096 +Li 3.47220139 0.43402500 10.85684517 -0.15911712 1.18352175 1.32326186 +Li 0.86805036 -0.00000004 6.51410719 0.05598584 -0.36480686 0.32016975 +4 +Lattice="3.62591283 -2.09342203 -1.8e-07 0.0 4.18684363 -1.8e-07 0.0 0.0 4.58049507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.060274124145508 pbc="T T T" +Sc 0.63883533 1.12501634 2.72873915 -5.22341490 10.36543846 9.49372864 +Li 1.87470132 2.88006697 2.12918232 0.52026600 -4.13870335 0.35701609 +S 0.00807716 3.68268975 1.92185451 -1.67324686 -5.01307774 -3.79171681 +S 2.17554770 0.41868449 1.83219849 6.37639809 -1.21365809 -6.05902576 +4 +Lattice="3.62591283 -2.09342203 -1.8e-07 0.0 4.18684363 -1.8e-07 0.0 0.0 4.58049507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.578933715820312 pbc="T T T" +Sc 0.26675830 1.50321880 3.77387416 -0.00003746 0.00370201 -0.55380547 +Li 2.08143470 2.55017018 1.67599400 0.00063066 -0.00317002 0.08286455 +S 0.26820351 3.59642520 1.58125516 -0.00570333 0.00597268 0.23118019 +S 2.08076500 0.45664336 1.58085111 0.00511020 -0.00650459 0.23976067 +4 +Lattice="4.29417236 -0.73892533 -0.00014891 1.50755314 4.0893398 -0.00018116 -0.00071673 0.00027239 1.13102741" Properties=species:S:1:pos:R:3:forces:R:3 energy=25.736454010009766 pbc="T T T" +Sc 0.91585990 1.56933220 0.92180380 0.03026265 -0.06560270 0.20568943 +Li 3.81487471 3.23960697 0.41361245 0.01679109 0.00080472 0.06545734 +S 1.67222462 3.60870802 0.39448264 -0.06182875 0.04544671 -0.15009689 +S 3.05390585 1.19205538 0.39593076 0.01477452 0.01935160 -0.12105179 +4 +Lattice="4.13896778 0.06585372 0.06692704 0.0 4.13949163 0.06692704 0.0 0.0 4.14003263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.24991226196289 pbc="T T T" +Sc 2.89022444 2.59388694 2.50942057 -0.60378492 -18.45471954 4.95243073 +Li 0.66050116 1.23584022 2.10886774 -1.56449008 9.21218491 -0.79851085 +S 1.76676649 4.06495856 2.51509513 -0.72916913 7.33625269 4.68874741 +S 0.00000000 3.72554247 1.71624739 2.89744353 1.90628588 -8.84266758 +4 +Lattice="4.13896778 0.06585372 0.06692704 0.0 4.13949163 0.06692704 0.0 0.0 4.14003263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.195938110351562 pbc="T T T" +Sc 2.96389140 1.91038662 2.65282376 0.57336879 -0.02046822 0.06954162 +Li 0.87150776 1.81328109 2.68492157 0.01896304 0.13772039 0.43807220 +S 1.71491859 3.94453013 2.19904240 -1.62225580 -0.10662696 0.86017632 +S -0.23282571 3.95203038 1.31284311 1.02992463 -0.01062512 -1.36779022 +4 +Lattice="6.55735914 0.03296099 0.08936213 -0.02998919 3.3666545 0.17523062 -0.01242841 0.12795994 3.57877753" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.537839889526367 pbc="T T T" +Sc 4.71387207 1.61103012 2.43697113 0.25540787 0.00316282 0.00148325 +Li 1.34532985 1.58742480 2.41096289 -0.04428089 -0.01323669 0.01736503 +S 2.93522332 3.28008129 2.51582033 -0.41737974 0.00030759 -0.00235885 +S 5.87810670 3.24381201 0.74309015 0.20625268 0.00976616 -0.01648937 +4 +Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.518512725830078 pbc="T T T" +Sc 2.13242062 0.95961121 4.18005554 1.58415091 -0.00417489 1.70589161 +Li 2.01458039 2.84136418 2.49821292 -4.14029741 1.37353694 0.06535816 +S 3.70714830 2.54094427 1.91741273 2.08780432 -1.54642844 -2.59570909 +S 0.42267064 0.42267066 2.60230119 0.46834219 0.17706630 0.82445920 +4 +Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71432113647461 pbc="T T T" +Sc 2.06956620 1.16298532 4.42683400 0.00472774 -0.00086120 -0.00174829 +Li 2.06941438 3.27601309 2.25573421 -0.00501199 0.00120683 0.00262612 +S 4.18174196 2.19907218 2.25800944 0.00308548 -0.63315481 0.00051360 +S -0.04390259 0.12651974 2.25740472 -0.00280121 0.63280880 -0.00139142 +4 +Lattice="4.22670638 -1.8e-07 -1.8e-07 0.0 4.22670638 -1.8e-07 0.0 0.0 4.33716856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71432113647461 pbc="T T T" +Sc 2.06956620 1.16298532 4.42683400 0.00472774 -0.00086120 -0.00174829 +Li 2.06941438 3.27601309 2.25573421 -0.00501199 0.00120683 0.00262612 +S 4.18174196 2.19907218 2.25800944 0.00308548 -0.63315481 0.00051360 +S -0.04390259 0.12651974 2.25740472 -0.00280121 0.63280880 -0.00139142 +4 +Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.688358306884766 pbc="T T T" +Sc 1.95651074 0.99933525 4.39604883 5.36869621 1.79706538 -11.49895096 +Li 0.42267900 1.93758288 2.24256714 -2.39012361 5.67471600 1.70315814 +S 1.09832155 0.40233414 1.75941071 -4.28229332 -9.46122265 10.31739807 +S 2.79625562 2.59855724 1.65615083 1.30372083 1.98943985 -0.52160430 +4 +Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.276325225830078 pbc="T T T" +Sc 2.19867558 0.82012964 4.18943703 -0.00967767 0.17523561 0.03414783 +Li 0.29242510 2.33996657 2.17635302 0.02443611 0.12816973 0.06443864 +S 0.82761948 0.12564283 2.28650804 -0.12555751 0.11195385 -0.12897265 +S 2.95504671 2.65207041 1.40187943 0.11079909 -0.41535920 0.03038621 +4 +Lattice="3.99465089 0.80196917 1.02991625 0.0 4.07435765 1.02991625 0.0 0.0 4.20251326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.276325225830078 pbc="T T T" +Sc 2.19867558 0.82012964 4.18943703 -0.00967767 0.17523561 0.03414783 +Li 0.29242510 2.33996657 2.17635302 0.02443611 0.12816973 0.06443864 +S 0.82761948 0.12564283 2.28650804 -0.12555751 0.11195385 -0.12897265 +S 2.95504671 2.65207041 1.40187943 0.11079909 -0.41535920 0.03038621 12 -Lattice="5.265056 0.98607597 1.24054083 0.0 5.35659971 1.24054083 0.0 0.0 5.49837267" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.33100563 stress="-1.4017711924847482 0.2514175567790185 0.138300855831587 0.2514175567790185 -0.9953723987457153 -0.15525535379226527 0.138300855831587 -0.15525535379226527 -0.6374840386760936" free_energy=14.27287247 pbc="T T T" -Li 5.18226879 1.41342248 2.43371434 8.11563401 7.39932539 -0.01366046 -Li 1.95603675 2.00975190 2.74369598 -4.35375620 -4.28366769 1.35789205 -Li 3.77881114 4.38304780 2.78854519 10.03810103 1.15300529 3.50708279 -S 0.52650560 0.09860760 3.42307768 1.66935498 4.35931359 9.60921832 -S 1.05301120 3.94683499 2.21616128 4.50929448 -10.54322049 -40.63027000 -S 0.00000000 2.14263988 3.24540267 -3.05271948 -3.51878278 2.01788516 -S 2.10602240 5.21537013 3.26221488 -2.85820247 20.54120602 7.19011199 -S 3.68553920 0.69025318 3.06772765 -17.82015829 -1.73024028 8.52743742 -S 3.68553920 2.29723309 2.34021536 10.86965620 -2.65898709 -8.66564596 -Sc 4.73855040 5.70840811 2.23297349 -2.76571784 2.99909169 -10.43660419 -Sc 0.00000000 4.28527977 3.19178173 -21.97223504 -4.96555806 32.83083169 -Sc 2.63252800 3.70699781 2.46426945 17.62074862 -8.75148559 -5.29427881 +Lattice="5.265056 0.98607597 1.24054083 0.0 5.35659971 1.24054083 0.0 0.0 5.49837267" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.9634609222412109 pbc="T T T" +Li 5.18226879 1.41342248 2.43371434 9.11549473 5.73236465 -0.32327890 +Li 1.95603675 2.00975190 2.74369598 -4.95204353 -5.15232229 1.41136622 +Li 3.77881114 4.38304780 2.78854519 15.27460766 6.08307648 8.20537663 +S 0.52650560 0.09860760 3.42307768 1.37095797 1.51820707 4.49377728 +S 1.05301120 3.94683499 2.21616128 12.20321465 -9.10169697 -35.29340744 +S 0.00000000 2.14263988 3.24540267 -3.46031857 0.52062654 0.13697688 +S 2.10602240 5.21537013 3.26221488 -0.09846735 10.28600502 3.28482962 +S 3.68553920 0.69025318 3.06772765 -11.00331783 -2.03479815 4.71940708 +S 3.68553920 2.29723309 2.34021536 7.93103933 -0.79856682 -4.67792130 +Sc 4.73855040 5.70840811 2.23297349 -0.82117712 2.32276917 -6.67500019 +Sc 0.00000000 4.28527977 3.19178173 -25.72340202 -0.92819166 31.11553574 +Sc 2.63252800 3.70699781 2.46426945 0.16341236 -8.44747543 -6.39766598 12 -Lattice="5.265056 0.98607597 1.24054083 0.0 5.35659971 1.24054083 0.0 0.0 5.49837267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.72471605 stress="-0.16811707784470503 0.0002069057528966285 0.055346400901620255 0.0002069057528966285 -0.17493019609789082 -0.0028497026175055775 0.055346400901620255 -0.0028497026175055775 -0.31882920486939614" free_energy=-55.82352136 pbc="T T T" -Li 4.95379563 1.72476165 2.50048022 -0.00448831 0.00191763 -0.00571970 -Li 1.30638117 1.27870565 3.32816235 -0.00216789 -0.00437511 0.00427075 -Li 4.40677316 4.30498482 3.18321810 0.00288688 -0.00300689 0.00116306 -S 1.26451308 0.71389653 5.24310452 0.00101567 0.00283368 0.00487071 -S 0.68521540 3.41966756 0.67181271 -0.00014311 0.00496184 0.00013005 -S -0.77497776 1.69260821 3.08828851 0.00262838 -0.00166711 -0.00010261 -S 2.19839265 5.95883050 2.84381585 0.00040849 0.00103967 0.00483995 -S 3.68327623 0.10599025 3.45610812 0.00287304 -0.00112769 -0.00360481 -S 3.88810849 3.22465321 1.14369794 -0.00309590 0.00923084 -0.00120900 -Sc 4.16259281 6.13992435 1.41255757 -0.00706326 -0.00343150 0.00001674 -Sc 1.41690523 3.86812514 4.11594582 0.00837505 -0.00155243 -0.00297559 -Sc 2.15383648 3.46569881 2.42258801 -0.00122904 -0.00482292 -0.00167957 +Lattice="5.265056 0.98607597 1.24054083 0.0 5.35659971 1.24054083 0.0 0.0 5.49837267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.131832122802734 pbc="T T T" +Li 4.95379563 1.72476165 2.50048022 0.18037991 0.06887645 0.20842005 +Li 1.30638117 1.27870565 3.32816235 0.12135930 -0.22961199 -0.12828794 +Li 4.40677316 4.30498482 3.18321810 0.19036907 0.31436387 -0.26371336 +S 1.26451308 0.71389653 5.24310452 -0.18231809 -0.45198727 -1.17887270 +S 0.68521540 3.41966756 0.67181271 0.36136454 0.20248684 -0.10830593 +S -0.77497776 1.69260821 3.08828851 -0.49565142 0.05677980 -0.24301827 +S 2.19839265 5.95883050 2.84381585 0.24947071 0.13415802 -0.00672221 +S 3.68327623 0.10599025 3.45610812 0.15959585 -0.66772497 1.73593569 +S 3.88810849 3.22465321 1.14369794 0.40841198 -0.31254873 -0.53226197 +Sc 4.16259281 6.13992435 1.41255757 -0.35885447 -0.25300694 -0.24475220 +Sc 1.41690523 3.86812514 4.11594582 -3.13664365 2.82945895 8.04439163 +Sc 2.15383648 3.46569881 2.42258801 2.50251555 -1.69124413 -7.28281450 12 -Lattice="6.10958152 1.67295372 1.5939491 0.24475839 7.36997898 2.5038444 -0.03625781 1.12348668 6.77776973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.35056459 stress="-9.517302775511827e-07 -9.469305570333786e-07 -2.8451401305081385e-05 -9.469305570333786e-07 8.15605897024958e-05 -3.0403963812477077e-05 -2.8451401305081385e-05 -3.0403963812477077e-05 1.2977720265084024e-06" free_energy=-65.48612126 pbc="T T T" -Li 5.33226051 3.11698474 3.26725843 0.00187672 -0.00134420 0.00466934 -Li 1.51193539 2.39948129 4.59333569 -0.02029574 0.00421264 0.00102903 -Li 5.33900891 6.10462386 5.47839169 0.01183298 0.00728659 0.00314951 -S 0.41815884 1.91871081 6.51086990 -0.00764461 -0.00542754 0.00426877 -S 1.43912027 6.09178153 8.11839186 -0.00167081 -0.00685362 -0.01397783 -S 5.07560770 3.77642835 5.58259276 -0.01405265 0.00582348 0.00111867 -S 2.46165325 7.78229294 3.63177455 0.01497253 0.00502473 0.00937438 -S 4.41251847 8.32387276 6.27442362 0.01221682 -0.00692302 0.00236445 -S 4.92926181 6.57102475 9.21739798 -0.00140393 -0.00120565 -0.00471466 -Sc 5.32413131 9.07738819 9.45412937 -0.00500787 0.00289417 0.00634745 -Sc 2.46348146 6.99395998 6.07862386 0.01072479 -0.00880462 -0.00149866 -Sc 2.85106963 5.38536710 3.30029702 -0.00154822 0.00531704 -0.01213045 -16 -Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.81849391 stress="-0.020710432064244985 0.0006576995421852058 -0.004149369822086472 0.0006576995421852058 -0.07589586756626328 0.01869272032882731 -0.004149369822086472 0.01869272032882731 -0.01812925285072291" free_energy=-73.93363976 pbc="T T T" -Sc 3.38459959 1.83601503 2.26446109 -0.58246444 1.05644937 -2.38209064 -Sc 3.25521913 -0.93970103 3.11868131 -0.75029915 -1.17105086 -0.37411881 -Sc 2.44141434 -1.40955141 11.43516550 1.24625131 1.09994806 0.44918322 -Sc 2.03451196 2.11432676 9.35604432 -0.39294080 -1.43990121 -1.61780736 -S 1.22070717 3.05402770 7.27692328 -0.52756657 -1.20254312 0.06451907 -S 2.03451196 0.23492508 7.27692334 -0.30067276 0.72283809 0.31865683 -S 4.47592630 -1.17462633 5.19780229 0.24489543 -1.91072262 0.51347679 -S 0.00000000 5.16835468 6.23736282 0.87500331 1.52534197 -0.10652685 -S 4.06902388 0.93970060 4.15824163 0.69884500 1.35077812 1.34231359 -S 2.03451196 0.23492508 1.03956030 0.35886722 -0.46177834 0.48707058 -S 1.22070717 0.23492516 10.39560493 -1.62524884 -0.33828647 0.61181926 -S 2.84831671 -1.64447664 8.31648396 1.33207976 1.77693444 -0.23256242 -Li 3.25521913 1.40955105 11.43516531 -0.49856411 -0.65785335 1.01903893 -Li 4.47592630 0.23492494 9.35604421 -0.32006168 0.23972727 -0.62186853 -Li 0.40690237 3.05402772 -0.00000017 -0.26525922 -1.40146795 0.65796307 -Li 0.00000000 0.00000000 0.00000000 0.50713554 0.81158660 -0.12906673 -16 -Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.81849391 stress="-0.020710432064244985 0.0006576995421852058 -0.004149369822086472 0.0006576995421852058 -0.07589586756626328 0.01869272032882731 -0.004149369822086472 0.01869272032882731 -0.01812925285072291" free_energy=-73.93363976 pbc="T T T" -Sc 3.38459959 1.83601503 2.26446109 -0.58246444 1.05644937 -2.38209064 -Sc 3.25521913 -0.93970103 3.11868131 -0.75029915 -1.17105086 -0.37411881 -Sc 2.44141434 -1.40955141 11.43516550 1.24625131 1.09994806 0.44918322 -Sc 2.03451196 2.11432676 9.35604432 -0.39294080 -1.43990121 -1.61780736 -S 1.22070717 3.05402770 7.27692328 -0.52756657 -1.20254312 0.06451907 -S 2.03451196 0.23492508 7.27692334 -0.30067276 0.72283809 0.31865683 -S 4.47592630 -1.17462633 5.19780229 0.24489543 -1.91072262 0.51347679 -S 0.00000000 5.16835468 6.23736282 0.87500331 1.52534197 -0.10652685 -S 4.06902388 0.93970060 4.15824163 0.69884500 1.35077812 1.34231359 -S 2.03451196 0.23492508 1.03956030 0.35886722 -0.46177834 0.48707058 -S 1.22070717 0.23492516 10.39560493 -1.62524884 -0.33828647 0.61181926 -S 2.84831671 -1.64447664 8.31648396 1.33207976 1.77693444 -0.23256242 -Li 3.25521913 1.40955105 11.43516531 -0.49856411 -0.65785335 1.01903893 -Li 4.47592630 0.23492494 9.35604421 -0.32006168 0.23972727 -0.62186853 -Li 0.40690237 3.05402772 -0.00000017 -0.26525922 -1.40146795 0.65796307 -Li 0.00000000 0.00000000 0.00000000 0.50713554 0.81158660 -0.12906673 -16 -Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.81849391 stress="-0.020710432064244985 0.0006576995421852058 -0.004149369822086472 0.0006576995421852058 -0.07589586756626328 0.01869272032882731 -0.004149369822086472 0.01869272032882731 -0.01812925285072291" free_energy=-73.93363976 pbc="T T T" -Sc 3.38459959 1.83601503 2.26446109 -0.58246444 1.05644937 -2.38209064 -Sc 3.25521913 -0.93970103 3.11868131 -0.75029915 -1.17105086 -0.37411881 -Sc 2.44141434 -1.40955141 11.43516550 1.24625131 1.09994806 0.44918322 -Sc 2.03451196 2.11432676 9.35604432 -0.39294080 -1.43990121 -1.61780736 -S 1.22070717 3.05402770 7.27692328 -0.52756657 -1.20254312 0.06451907 -S 2.03451196 0.23492508 7.27692334 -0.30067276 0.72283809 0.31865683 -S 4.47592630 -1.17462633 5.19780229 0.24489543 -1.91072262 0.51347679 -S 0.00000000 5.16835468 6.23736282 0.87500331 1.52534197 -0.10652685 -S 4.06902388 0.93970060 4.15824163 0.69884500 1.35077812 1.34231359 -S 2.03451196 0.23492508 1.03956030 0.35886722 -0.46177834 0.48707058 -S 1.22070717 0.23492516 10.39560493 -1.62524884 -0.33828647 0.61181926 -S 2.84831671 -1.64447664 8.31648396 1.33207976 1.77693444 -0.23256242 -Li 3.25521913 1.40955105 11.43516531 -0.49856411 -0.65785335 1.01903893 -Li 4.47592630 0.23492494 9.35604421 -0.32006168 0.23972727 -0.62186853 -Li 0.40690237 3.05402772 -0.00000017 -0.26525922 -1.40146795 0.65796307 -Li 0.00000000 0.00000000 0.00000000 0.50713554 0.81158660 -0.12906673 -4 -Lattice="3.36025093 -1.5e-07 -1.5e-07 0.0 3.36025093 -1.5e-07 0.0 0.0 4.6918827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.13480023 stress="-1.847124719447161 -0.4236180245977535 -0.010138748717909141 -0.4236180245977535 -1.0567608105993904 -0.051868144155358786 -0.010138748717909141 -0.051868144155358786 -0.19113673995385766" free_energy=-0.16120652 pbc="T T T" -Li 2.65930124 0.02185959 0.01260354 0.57884875 0.43588137 1.62500976 -S 2.16919688 1.27776254 2.25106499 -26.61369887 -4.52832429 -7.01767152 -S 0.25233441 1.55503447 2.24628136 27.15386894 1.42818432 -4.69995619 -Sc 1.34410037 3.02422588 2.81512980 -1.11901882 2.66425860 10.09261795 -4 -Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69642363 stress="-0.41886278546176126 0.01673466730316678 -0.03878871584642712 0.01673466730316678 -0.2769386253298648 -0.021004766193128063 -0.03878871584642712 -0.021004766193128063 -0.11671241197904267" free_energy=-18.69642365 pbc="T T T" -Sc 0.04224616 0.54631036 2.98472530 5.86967748 -1.49760466 9.85078520 -Li 2.12286794 3.03876373 2.16680862 -0.07261346 1.49195828 0.50458877 -S 1.75759470 1.09143478 1.78590897 -5.18011423 4.59208399 -6.79242526 -S 0.33806959 4.17643727 1.60729763 -0.61694980 -4.58643761 -3.56294870 -4 -Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.68234022 stress="-0.09642882626938905 -0.010123521014743795 0.02338250258657126 -0.010123521014743795 -0.08143346381802354 0.02822753581151245 0.02338250258657126 0.02822753581151245 0.06762995764842458" free_energy=-22.68956586 pbc="T T T" -Sc 0.38167529 0.44688205 3.09865716 -0.00125354 0.00185654 0.00534197 -Li 1.79115044 3.07878915 3.18541567 -0.00033909 0.00403391 -0.00595964 -S 1.92651931 1.38755744 1.49454598 0.00143354 -0.00241415 0.00249632 -S 0.16143337 3.93971744 0.76612171 0.00015909 -0.00347631 -0.00187864 -4 -Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.68234022 stress="-0.09642882626938905 -0.010123521014743795 0.02338250258657126 -0.010123521014743795 -0.08143346381802354 0.02822753581151245 0.02338250258657126 0.02822753581151245 0.06762995764842458" free_energy=-22.68956586 pbc="T T T" -Sc 0.38167529 0.44688205 3.09865716 -0.00125354 0.00185654 0.00534197 -Li 1.79115044 3.07878915 3.18541567 -0.00033909 0.00403391 -0.00595964 -S 1.92651931 1.38755744 1.49454598 0.00143354 -0.00241415 0.00249632 -S 0.16143337 3.93971744 0.76612171 0.00015909 -0.00347631 -0.00187864 -4 -Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.47539124 stress="-0.9357820921961615 -0.012191732688151831 -0.02650728216767648 -0.012191732688151831 -1.0682876366872522 -0.04259457075707693 -0.02650728216767648 -0.04259457075707693 -0.0902755673140328" free_energy=-9.49247961 pbc="T T T" -Li 0.75307202 2.25597475 0.81081685 -1.84438001 -3.39961245 -3.07646700 -S 2.36333885 1.54645589 2.11819021 2.75976228 -0.90284864 4.68114120 -S 3.73454505 0.20148289 1.61308884 4.02615601 3.82813254 -3.65877700 -Sc 1.87941522 3.38294747 1.87941545 -4.94153828 0.47432855 2.05410280 -4 -Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.44390697 stress="-0.8371244047989544 0.16596844495036087 2.5595804774334655e-06 0.16596844495036087 -0.8370970671200547 4.555970861911107e-06 2.5595804774334655e-06 4.555970861911107e-06 -0.039503439388846685" free_energy=-11.49831489 pbc="T T T" -Li 0.34872358 1.88970730 0.19589628 -0.00087978 0.00118260 -0.00051626 -S 2.60196986 1.65442546 2.07523022 0.00023617 -0.00010203 0.00059656 -S 3.86874860 0.38733468 2.07517966 -0.00025639 -0.00002730 -0.00025124 -Sc 1.91092910 3.45539355 2.07520518 0.00090000 -0.00105327 0.00017094 -4 -Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.44390697 stress="-0.8371244047989544 0.16596844495036087 2.5595804774334655e-06 0.16596844495036087 -0.8370970671200547 4.555970861911107e-06 2.5595804774334655e-06 4.555970861911107e-06 -0.039503439388846685" free_energy=-11.49831489 pbc="T T T" -Li 0.34872358 1.88970730 0.19589628 -0.00087978 0.00118260 -0.00051626 -S 2.60196986 1.65442546 2.07523022 0.00023617 -0.00010203 0.00059656 -S 3.86874860 0.38733468 2.07517966 -0.00025639 -0.00002730 -0.00025124 -Sc 1.91092910 3.45539355 2.07520518 0.00090000 -0.00105327 0.00017094 -4 -Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.04131731 stress="-0.28059280430363903 -0.0008982583576094085 -0.09227496086928297 -0.0008982583576094085 -0.27416101468305737 0.023486755462210275 -0.09227496086928297 0.023486755462210275 -0.253588759070226" free_energy=-16.06974076 pbc="T T T" -Li 1.18349312 4.09723761 2.64364862 3.15016957 2.42695862 3.07585802 -S 3.91428599 4.09136020 1.78112862 -3.84113076 -3.41011825 -1.08137196 -S 4.25158586 1.60776122 1.33857911 1.01631887 2.29124198 -0.99500901 -Sc 2.14472885 2.57367470 1.21234632 -0.32535768 -1.30808234 -0.99947706 -4 -Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49866494 stress="0.06595903897114214 6.1223774411975245e-06 1.616759954159481e-05 6.1223774411975245e-06 -0.21398553133849352 0.0181657928796061 1.616759954159481e-05 0.0181657928796061 -0.1399009218397403" free_energy=-18.55722226 pbc="T T T" -Li 1.80065365 4.70035018 2.88373807 0.00079407 -0.00177645 -0.00929532 -S 3.94615829 3.72930351 2.16798585 -0.00139379 -0.00456117 -0.00108934 -S 3.94592211 1.38463034 0.55838744 0.00005383 0.00839740 0.00088150 -Sc 1.80135978 2.55574975 1.36559128 0.00054590 -0.00205978 0.00950316 -4 -Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49866494 stress="0.06595903897114214 6.1223774411975245e-06 1.616759954159481e-05 6.1223774411975245e-06 -0.21398553133849352 0.0181657928796061 1.616759954159481e-05 0.0181657928796061 -0.1399009218397403" free_energy=-18.55722226 pbc="T T T" -Li 1.80065365 4.70035018 2.88373807 0.00079407 -0.00177645 -0.00929532 -S 3.94615829 3.72930351 2.16798585 -0.00139379 -0.00456117 -0.00108934 -S 3.94592211 1.38463034 0.55838744 0.00005383 0.00839740 0.00088150 -Sc 1.80135978 2.55574975 1.36559128 0.00054590 -0.00205978 0.00950316 -4 -Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.43718661 stress="-0.27912784096593407 0.001416454946687985 0.0011673883551403274 0.001416454946687985 -0.23629658676517373 -0.016829571303154045 0.0011673883551403274 -0.016829571303154045 -0.022147027805387885" free_energy=-19.43720008 pbc="T T T" -Sc 2.87409147 3.21007911 2.52922056 0.54597713 1.58128766 3.37884733 -Li 0.00298787 0.69326994 1.75795582 0.25936565 3.36869366 -0.94108083 -S 0.72916096 3.16057052 2.02674397 -2.30783262 -0.95580185 -0.14870999 -S 2.13279283 1.27967577 1.70623441 1.50248984 -3.99417947 -2.28905652 -4 -Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.91465315 stress="-0.09312713634873683 2.2547451717253272e-07 3.760103550251481e-05 2.2547451717253272e-07 -0.09319477959642439 -1.4959680280462625e-05 3.760103550251481e-05 -1.4959680280462625e-05 0.0451438984447825" free_energy=-21.96172605 pbc="T T T" -Sc 2.49321012 3.15235612 3.13414687 0.00637408 0.00018301 -0.00346409 -Li 0.37515856 1.01946425 1.11034315 -0.00713429 0.00001321 0.00282155 -S 0.36463544 3.15218311 1.88760011 0.00621238 0.00084218 -0.00093090 -S 2.50602902 1.01959187 1.88806463 -0.00545217 -0.00103841 0.00157344 -4 -Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.91465315 stress="-0.09312713634873683 2.2547451717253272e-07 3.760103550251481e-05 2.2547451717253272e-07 -0.09319477959642439 -1.4959680280462625e-05 3.760103550251481e-05 -1.4959680280462625e-05 0.0451438984447825" free_energy=-21.96172605 pbc="T T T" -Sc 2.49321012 3.15235612 3.13414687 0.00637408 0.00018301 -0.00346409 -Li 0.37515856 1.01946425 1.11034315 -0.00713429 0.00001321 0.00282155 -S 0.36463544 3.15218311 1.88760011 0.00621238 0.00084218 -0.00093090 -S 2.50602902 1.01959187 1.88806463 -0.00545217 -0.00103841 0.00157344 -4 -Lattice="3.0847424 -1.7809771 -1.6e-07 0.0 3.56195383 -1.6e-07 0.0 0.0 4.18754358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.98050962 stress="-1.0142704722083535 -0.036228811128836066 0.00679354734596312 -0.036228811128836066 -1.6599151969413133 0.19584342928641993 0.00679354734596312 0.19584342928641993 -0.46945847660942225" free_energy=-3.00860542 pbc="T T T" -Li 2.19954827 0.50899002 1.05199266 -0.65602701 -3.35082117 -7.07636148 -S 1.76862055 2.21856602 1.58072267 -1.69462901 7.69735175 -9.07930396 -S 0.51669299 0.91740821 1.97069578 4.39562883 10.86791964 -3.57559074 -Sc 0.00000000 2.84956306 2.51252627 -2.04497281 -15.21445022 19.73125618 -4 -Lattice="3.12745738 -1.8056386 -1.6e-07 0.0 3.61127684 -1.6e-07 0.0 0.0 4.72754294" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.72165045 stress="-1.4119771569881094 -0.14879050790977566 0.30028741009200977 -0.14879050790977566 -1.8589439881183916 -0.3138662573286752 0.30028741009200977 -0.3138662573286752 -0.5539916276126953" free_energy=13.68792043 pbc="T T T" -Li 0.79041366 1.25312784 2.73955944 -1.03506182 4.10047874 2.70468359 -S 2.22209146 -0.77972346 2.02026943 -3.67116190 -31.74686530 -23.83188714 -S 0.20429887 3.21425661 2.13912102 27.33119498 12.79493691 -16.19261204 -Sc 2.18922017 0.54169165 2.83652614 -22.62497126 14.85144966 37.31981559 -4 -Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.05570246 stress="-0.48725703456476255 0.04069474199882171 -0.060135269001673354 0.04069474199882171 -0.5319338003037725 -0.01715682337586136 -0.060135269001673354 -0.01715682337586136 -0.4985974657033268" free_energy=-12.08101812 pbc="T T T" -Li 1.12626111 3.00380057 4.26943029 2.49444074 -2.96618350 0.94164680 -S 1.13394925 2.37973476 2.28785664 2.33637798 9.48078021 0.89284080 -S 2.74851754 1.37051522 2.15736632 -0.35518393 -4.29408636 -5.77197016 -Sc 0.00000000 0.72210872 2.33423887 -4.47563478 -2.22051034 3.93748256 -4 -Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48404739 stress="-0.267675930644812 -0.042353334276040884 -0.07469350669980766 -0.042353334276040884 -0.2924968447086705 -0.1022809315855422 -0.07469350669980766 -0.1022809315855422 -0.18627940327264073" free_energy=-18.49014769 pbc="T T T" -Li 0.88156783 2.25997485 4.37870777 0.00180719 0.00797063 0.00412242 -S 1.47751118 3.08234714 2.44488689 0.00098679 -0.00726701 -0.00525444 -S 2.62674408 1.03457821 1.99265407 -0.00064461 -0.00284358 0.00730971 -Sc 0.02290477 1.09925907 2.23264338 -0.00214937 0.00213996 -0.00617769 -4 -Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48404739 stress="-0.267675930644812 -0.042353334276040884 -0.07469350669980766 -0.042353334276040884 -0.2924968447086705 -0.1022809315855422 -0.07469350669980766 -0.1022809315855422 -0.18627940327264073" free_energy=-18.49014769 pbc="T T T" -Li 0.88156783 2.25997485 4.37870777 0.00180719 0.00797063 0.00412242 -S 1.47751118 3.08234714 2.44488689 0.00098679 -0.00726701 -0.00525444 -S 2.62674408 1.03457821 1.99265407 -0.00064461 -0.00284358 0.00730971 -Sc 0.02290477 1.09925907 2.23264338 -0.00214937 0.00213996 -0.00617769 +Lattice="6.10958152 1.67295372 1.5939491 0.24475839 7.36997898 2.5038444 -0.03625781 1.12348668 6.77776973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.72530555725098 pbc="T T T" +Li 5.33226051 3.11698474 3.26725843 -0.06839180 0.02697021 0.00595835 +Li 1.51193539 2.39948129 4.59333569 0.10006992 0.25219733 -0.29170954 +Li 5.33900891 6.10462386 5.47839169 0.33394158 0.18608898 -0.02543839 +S 0.41815884 1.91871081 6.51086990 0.34716073 -0.41594031 0.91783881 +S 1.43912027 6.09178153 8.11839186 0.66627669 0.19099371 -0.02518124 +S 5.07560770 3.77642835 5.58259276 -0.19144952 0.11133788 -0.30670321 +S 2.46165325 7.78229294 3.63177455 -0.15774353 0.57732260 -0.64163983 +S 4.41251847 8.32387276 6.27442362 0.01010575 -0.26497626 0.26691997 +S 4.92926181 6.57102475 9.21739798 -0.22325307 -0.20917046 -0.31589407 +Sc 5.32413131 9.07738819 9.45412937 -0.06230285 0.10917402 -0.01612157 +Sc 2.46348146 6.99395998 6.07862386 -0.17861572 0.13731381 0.52783298 +Sc 2.85106963 5.38536710 3.30029702 -0.57579780 -0.70131159 -0.09586224 +16 +Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.62289428710938 pbc="T T T" +Sc 3.38459959 1.83601503 2.26446109 -0.78927779 1.46023202 -2.23991299 +Sc 3.25521913 -0.93970103 3.11868131 -0.96691364 -1.80404878 -0.56344140 +Sc 2.44141434 -1.40955141 11.43516550 1.75179422 0.54981810 0.80030489 +Sc 2.03451196 2.11432676 9.35604432 0.14185205 -2.11458397 -1.69446802 +S 1.22070717 3.05402770 7.27692328 -0.26327270 -0.09907278 0.44159546 +S 2.03451196 0.23492508 7.27692334 -0.40080434 0.58428472 0.11183828 +S 4.47592630 -1.17462633 5.19780229 0.37820214 -2.11499310 0.36936933 +S 0.00000000 5.16835468 6.23736282 1.31504726 1.82598329 0.59227657 +S 4.06902388 0.93970060 4.15824163 0.80917341 1.02788401 1.29269767 +S 2.03451196 0.23492508 1.03956030 0.47327161 -0.36505961 0.34966326 +S 1.22070717 0.23492516 10.39560493 -1.90041268 0.01741967 0.22249518 +S 2.84831671 -1.64447664 8.31648396 0.55073887 1.72970819 -0.86840838 +Li 3.25521913 1.40955105 11.43516531 -0.07918960 -0.65909499 1.14331055 +Li 4.47592630 0.23492494 9.35604421 -0.71930683 0.28845125 -0.70002139 +Li 0.40690237 3.05402772 -0.00000017 -0.55284488 -1.24243784 0.79181683 +Li 0.00000000 0.00000000 0.00000000 0.25194293 0.91551030 -0.04911484 +16 +Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.62289428710938 pbc="T T T" +Sc 3.38459959 1.83601503 2.26446109 -0.78927779 1.46023202 -2.23991299 +Sc 3.25521913 -0.93970103 3.11868131 -0.96691364 -1.80404878 -0.56344140 +Sc 2.44141434 -1.40955141 11.43516550 1.75179422 0.54981810 0.80030489 +Sc 2.03451196 2.11432676 9.35604432 0.14185205 -2.11458397 -1.69446802 +S 1.22070717 3.05402770 7.27692328 -0.26327270 -0.09907278 0.44159546 +S 2.03451196 0.23492508 7.27692334 -0.40080434 0.58428472 0.11183828 +S 4.47592630 -1.17462633 5.19780229 0.37820214 -2.11499310 0.36936933 +S 0.00000000 5.16835468 6.23736282 1.31504726 1.82598329 0.59227657 +S 4.06902388 0.93970060 4.15824163 0.80917341 1.02788401 1.29269767 +S 2.03451196 0.23492508 1.03956030 0.47327161 -0.36505961 0.34966326 +S 1.22070717 0.23492516 10.39560493 -1.90041268 0.01741967 0.22249518 +S 2.84831671 -1.64447664 8.31648396 0.55073887 1.72970819 -0.86840838 +Li 3.25521913 1.40955105 11.43516531 -0.07918960 -0.65909499 1.14331055 +Li 4.47592630 0.23492494 9.35604421 -0.71930683 0.28845125 -0.70002139 +Li 0.40690237 3.05402772 -0.00000017 -0.55284488 -1.24243784 0.79181683 +Li 0.00000000 0.00000000 0.00000000 0.25194293 0.91551030 -0.04911484 +16 +Lattice="4.88282867 -2.81910283 -2.5e-07 0.0 5.63820508 -2.5e-07 0.0 0.0 12.47472609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.62289428710938 pbc="T T T" +Sc 3.38459959 1.83601503 2.26446109 -0.78927779 1.46023202 -2.23991299 +Sc 3.25521913 -0.93970103 3.11868131 -0.96691364 -1.80404878 -0.56344140 +Sc 2.44141434 -1.40955141 11.43516550 1.75179422 0.54981810 0.80030489 +Sc 2.03451196 2.11432676 9.35604432 0.14185205 -2.11458397 -1.69446802 +S 1.22070717 3.05402770 7.27692328 -0.26327270 -0.09907278 0.44159546 +S 2.03451196 0.23492508 7.27692334 -0.40080434 0.58428472 0.11183828 +S 4.47592630 -1.17462633 5.19780229 0.37820214 -2.11499310 0.36936933 +S 0.00000000 5.16835468 6.23736282 1.31504726 1.82598329 0.59227657 +S 4.06902388 0.93970060 4.15824163 0.80917341 1.02788401 1.29269767 +S 2.03451196 0.23492508 1.03956030 0.47327161 -0.36505961 0.34966326 +S 1.22070717 0.23492516 10.39560493 -1.90041268 0.01741967 0.22249518 +S 2.84831671 -1.64447664 8.31648396 0.55073887 1.72970819 -0.86840838 +Li 3.25521913 1.40955105 11.43516531 -0.07918960 -0.65909499 1.14331055 +Li 4.47592630 0.23492494 9.35604421 -0.71930683 0.28845125 -0.70002139 +Li 0.40690237 3.05402772 -0.00000017 -0.55284488 -1.24243784 0.79181683 +Li 0.00000000 0.00000000 0.00000000 0.25194293 0.91551030 -0.04911484 +4 +Lattice="3.36025093 -1.5e-07 -1.5e-07 0.0 3.36025093 -1.5e-07 0.0 0.0 4.6918827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9724159240722656 pbc="T T T" +Li 2.65930124 0.02185959 0.01260354 0.62221164 1.00421262 1.92206573 +S 2.16919688 1.27776254 2.25106499 -10.43991947 -6.26852846 -5.71798229 +S 0.25233441 1.55503447 2.24628136 11.30216885 2.91950321 -4.26827335 +Sc 1.34410037 3.02422588 2.81512980 -1.48445761 2.34481788 8.06418800 +4 +Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.710594177246094 pbc="T T T" +Sc 0.04224616 0.54631036 2.98472530 4.98433638 -2.08834743 10.60969830 +Li 2.12286794 3.03876373 2.16680862 0.15605214 1.72115839 0.69001561 +S 1.75759470 1.09143478 1.78590897 -4.94427967 4.61681271 -7.36745214 +S 0.33806959 4.17643727 1.60729763 -0.19610968 -4.24962521 -3.93226051 +4 +Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.544076919555664 pbc="T T T" +Sc 0.38167529 0.44688205 3.09865716 0.08949082 -0.14520091 0.02410868 +Li 1.79115044 3.07878915 3.18541567 -0.05366346 -0.06954930 -0.21612573 +S 1.92651931 1.38755744 1.49454598 -0.18603167 -0.22210665 -0.74646789 +S 0.16143337 3.93971744 0.76612171 0.15020433 0.43685693 0.93848497 +4 +Lattice="3.38069591 -1.6e-07 -0.33447416 0.0 5.22054654 -2.3e-07 0.0 0.0 3.93462508" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.544076919555664 pbc="T T T" +Sc 0.38167529 0.44688205 3.09865716 0.08949082 -0.14520091 0.02410868 +Li 1.79115044 3.07878915 3.18541567 -0.05366346 -0.06954930 -0.21612573 +S 1.92651931 1.38755744 1.49454598 -0.18603167 -0.22210665 -0.74646789 +S 0.16143337 3.93971744 0.76612171 0.15020433 0.43685693 0.93848497 +4 +Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.08244800567627 pbc="T T T" +Li 0.75307202 2.25597475 0.81081685 -2.65591431 -3.67485189 -3.22793770 +S 2.36333885 1.54645589 2.11819021 1.61612225 1.16921365 3.68801069 +S 3.73454505 0.20148289 1.61308884 5.37740088 1.77837920 -2.59174585 +Sc 1.87941522 3.38294747 1.87941545 -4.33760834 0.72725922 2.13167381 +4 +Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357902526855469 pbc="T T T" +Li 0.34872358 1.88970730 0.19589628 -0.01994140 -0.02025552 -0.00034660 +S 2.60196986 1.65442546 2.07523022 -0.82482558 2.47548676 0.00053962 +S 3.86874860 0.38733468 2.07517966 2.47428656 -0.82568741 -0.00029603 +Sc 1.91092910 3.45539355 2.07520518 -1.62951946 -1.62954319 0.00010295 +4 +Lattice="3.75883044 -1.6e-07 -1.6e-07 0.0 3.75883044 -1.6e-07 0.0 0.0 3.75883044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.357902526855469 pbc="T T T" +Li 0.34872358 1.88970730 0.19589628 -0.01994140 -0.02025552 -0.00034660 +S 2.60196986 1.65442546 2.07523022 -0.82482558 2.47548676 0.00053962 +S 3.86874860 0.38733468 2.07517966 2.47428656 -0.82568741 -0.00029603 +Sc 1.91092910 3.45539355 2.07520518 -1.62951946 -1.62954319 0.00010295 +4 +Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.838417053222656 pbc="T T T" +Li 1.18349312 4.09723761 2.64364862 2.00185966 2.67696333 2.57440257 +S 3.91428599 4.09136020 1.78112862 -4.00079489 -3.66933084 -1.04787564 +S 4.25158586 1.60776122 1.33857911 1.80739415 2.57537460 -1.27753568 +Sc 2.14472885 2.57367470 1.21234632 0.19154127 -1.58300686 -0.24899030 +4 +Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.06671142578125 pbc="T T T" +Li 1.80065365 4.70035018 2.88373807 -0.00050021 0.00348111 -0.00345530 +S 3.94615829 3.72930351 2.16798585 0.00048393 -1.88561380 -0.04391357 +S 3.94592211 1.38463034 0.55838744 -0.00010568 1.89079809 0.03301123 +Sc 1.80135978 2.55574975 1.36559128 0.00012194 -0.00866507 0.01435781 +4 +Lattice="4.2894577 -1.9e-07 -1.9e-07 0.0 4.2894577 -1.9e-07 0.0 0.0 3.03086526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.06671142578125 pbc="T T T" +Li 1.80065365 4.70035018 2.88373807 -0.00050021 0.00348111 -0.00345530 +S 3.94615829 3.72930351 2.16798585 0.00048393 -1.88561380 -0.04391357 +S 3.94592211 1.38463034 0.55838744 -0.00010568 1.89079809 0.03301123 +Sc 1.80135978 2.55574975 1.36559128 0.00012194 -0.00866507 0.01435781 +4 +Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.86243438720703 pbc="T T T" +Sc 2.87409147 3.21007911 2.52922056 -0.53558421 1.43818033 3.29885554 +Li 0.00298787 0.69326994 1.75795582 0.46563858 3.13827038 -1.02819586 +S 0.72916096 3.16057052 2.02674397 -1.95794296 -1.12730861 -0.86532116 +S 2.13279283 1.27967577 1.70623441 2.02788854 -3.44914293 -1.40533876 +4 +Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.094100952148438 pbc="T T T" +Sc 2.49321012 3.15235612 3.13414687 0.03246983 0.00017232 0.23819345 +Li 0.37515856 1.01946425 1.11034315 -0.01526918 -0.00047226 -0.22151214 +S 0.36463544 3.15218311 1.88760011 0.00183542 0.00120320 -0.00821282 +S 2.50602902 1.01959187 1.88806463 -0.01903603 -0.00090331 -0.00846852 +4 +Lattice="4.26558566 -1.9e-07 -1.9e-07 0.0 4.26558566 -1.9e-07 0.0 0.0 4.26558566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.094100952148438 pbc="T T T" +Sc 2.49321012 3.15235612 3.13414687 0.03246983 0.00017232 0.23819345 +Li 0.37515856 1.01946425 1.11034315 -0.01526918 -0.00047226 -0.22151214 +S 0.36463544 3.15218311 1.88760011 0.00183542 0.00120320 -0.00821282 +S 2.50602902 1.01959187 1.88806463 -0.01903603 -0.00090331 -0.00846852 +4 +Lattice="3.0847424 -1.7809771 -1.6e-07 0.0 3.56195383 -1.6e-07 0.0 0.0 4.18754358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.243021011352539 pbc="T T T" +Li 2.19954827 0.50899002 1.05199266 0.23810978 -3.44566846 -6.40823174 +S 1.76862055 2.21856602 1.58072267 -1.54948759 5.97958565 -4.81710148 +S 0.51669299 0.91740821 1.97069578 2.46362686 5.06968880 -2.04201245 +Sc 0.00000000 2.84956306 2.51252627 -1.15225029 -7.60360718 13.26734638 +4 +Lattice="3.12745738 -1.8056386 -1.6e-07 0.0 3.61127684 -1.6e-07 0.0 0.0 4.72754294" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.281608581542969 pbc="T T T" +Li 0.79041366 1.25312784 2.73955944 -4.80396080 6.32151222 0.17767996 +S 2.22209146 -0.77972346 2.02026943 -0.40548742 -26.54323006 -19.27147675 +S 0.20429887 3.21425661 2.13912102 15.43781471 8.68339062 -10.78834820 +Sc 2.18922017 0.54169165 2.83652614 -10.22836304 11.53832150 29.88214684 +4 +Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.45302677154541 pbc="T T T" +Li 1.12626111 3.00380057 4.26943029 2.84236336 -2.91682553 1.21573758 +S 1.13394925 2.37973476 2.28785664 0.89456844 6.24852705 0.73519117 +S 2.74851754 1.37051522 2.15736632 -0.05212259 -3.35230732 -4.22757769 +Sc 0.00000000 0.72210872 2.33423887 -3.68480873 0.02060495 2.27664876 +4 +Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.644908905029297 pbc="T T T" +Li 0.88156783 2.25997485 4.37870777 0.10039596 0.12484656 0.16946882 +S 1.47751118 3.08234714 2.44488689 -0.12744328 -0.17428762 -0.02894355 +S 2.62674408 1.03457821 1.99265407 0.07974127 0.10438305 -0.28777274 +Sc 0.02290477 1.09925907 2.23264338 -0.05269387 -0.05494162 0.14724807 +4 +Lattice="3.44598967 1.07758085 1.69725725 0.0 3.61054362 1.69725725 0.0 0.0 3.98957484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.644908905029297 pbc="T T T" +Li 0.88156783 2.25997485 4.37870777 0.10039596 0.12484656 0.16946882 +S 1.47751118 3.08234714 2.44488689 -0.12744328 -0.17428762 -0.02894355 +S 2.62674408 1.03457821 1.99265407 0.07974127 0.10438305 -0.28777274 +Sc 0.02290477 1.09925907 2.23264338 -0.05269387 -0.05494162 0.14724807 12 -Lattice="5.1355473 -2.2e-07 -2.2e-07 0.0 5.1355473 -2.2e-07 0.0 0.0 6.08594706" Properties=species:S:1:pos:R:3:forces:R:3 energy=35.47773834 stress="-1.074850271601217 -0.03807921426261771 0.035664006276329756 -0.03807921426261771 -1.6212301120103825 0.10551800706939887 0.035664006276329756 0.10551800706939887 -1.073270899884548" free_energy=35.43204558 pbc="T T T" -Li 4.09698105 3.98407304 4.60668407 -1.99648867 -0.50463431 8.60303673 -Li 1.18454141 1.84402503 3.77022868 -1.70868190 1.10725787 6.51754491 -Li 3.34088849 1.14906028 3.76016459 1.45232364 0.10679078 6.33053099 -S 2.05421892 4.10843791 2.43437911 -10.18970957 -16.18549152 -45.90824764 -S 4.62199257 3.08132859 2.43437916 1.26219179 18.29894971 -38.41948534 -S 0.00000000 0.51355473 2.43437886 1.86184584 0.11083781 -9.77843211 -S 0.51355473 4.10843787 3.65156846 -5.56342106 -6.20857283 9.91970504 -S 2.05421892 1.02710953 2.43437894 -6.51429556 11.02621665 -44.03137844 -S 3.59488311 4.62199272 3.04297391 23.08809679 -4.26275174 -6.83558678 -Sc 2.56777365 2.56777375 3.04297374 10.46096072 5.11140723 12.47757287 -Sc 2.05421892 0.00000007 3.65156833 -12.34116732 10.36161060 67.38576874 -Sc 4.62199257 2.05421913 3.65156856 0.18834530 -18.96162025 33.73897104 +Lattice="5.1355473 -2.2e-07 -2.2e-07 0.0 5.1355473 -2.2e-07 0.0 0.0 6.08594706" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.632297515869141 pbc="T T T" +Li 4.09698105 3.98407304 4.60668407 -0.88449878 -0.66853231 5.00202942 +Li 1.18454141 1.84402503 3.77022868 -0.79155743 0.03187177 4.12301970 +Li 3.34088849 1.14906028 3.76016459 -1.21809101 -3.07677484 4.07763577 +S 2.05421892 4.10843791 2.43437911 -5.64808941 -6.34444475 -20.96181297 +S 4.62199257 3.08132859 2.43437916 2.63564134 11.29539871 -24.45325470 +S 0.00000000 0.51355473 2.43437886 0.88101971 1.10957813 -4.34809446 +S 0.51355473 4.10843787 3.65156846 0.77672434 -0.15240580 5.95036793 +S 2.05421892 1.02710953 2.43437894 -1.21604180 4.70113945 -21.29633522 +S 3.59488311 4.62199272 3.04297391 4.00603676 3.50881243 -1.92662513 +Sc 2.56777365 2.56777375 3.04297374 3.55046654 2.65011382 3.29825521 +Sc 2.05421892 0.00000007 3.65156833 -4.81492567 -1.45173812 30.33347893 +Sc 4.62199257 2.05421913 3.65156856 2.72331476 -11.60301685 20.20132637 12 -Lattice="5.1355473 -2.2e-07 -2.2e-07 0.0 5.1355473 -2.2e-07 0.0 0.0 6.08594706" Properties=species:S:1:pos:R:3:forces:R:3 energy=35.47773834 stress="-1.074850271601217 -0.03807921426261771 0.035664006276329756 -0.03807921426261771 -1.6212301120103825 0.10551800706939887 0.035664006276329756 0.10551800706939887 -1.073270899884548" free_energy=35.43204558 pbc="T T T" -Li 4.09698105 3.98407304 4.60668407 -1.99648867 -0.50463431 8.60303673 -Li 1.18454141 1.84402503 3.77022868 -1.70868190 1.10725787 6.51754491 -Li 3.34088849 1.14906028 3.76016459 1.45232364 0.10679078 6.33053099 -S 2.05421892 4.10843791 2.43437911 -10.18970957 -16.18549152 -45.90824764 -S 4.62199257 3.08132859 2.43437916 1.26219179 18.29894971 -38.41948534 -S 0.00000000 0.51355473 2.43437886 1.86184584 0.11083781 -9.77843211 -S 0.51355473 4.10843787 3.65156846 -5.56342106 -6.20857283 9.91970504 -S 2.05421892 1.02710953 2.43437894 -6.51429556 11.02621665 -44.03137844 -S 3.59488311 4.62199272 3.04297391 23.08809679 -4.26275174 -6.83558678 -Sc 2.56777365 2.56777375 3.04297374 10.46096072 5.11140723 12.47757287 -Sc 2.05421892 0.00000007 3.65156833 -12.34116732 10.36161060 67.38576874 -Sc 4.62199257 2.05421913 3.65156856 0.18834530 -18.96162025 33.73897104 -16 -Lattice="7.21256811 0.3313303 0.34766853 0.0 7.22017441 0.34766853 0.0 0.0 7.22854009" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.67559298 stress="0.005768021927186519 0.01742148657497125 -0.005092438476555756 0.01742148657497125 -0.022296172729173305 -0.0016420523279676608 -0.005092438476555756 -0.0016420523279676608 -0.015485435624202066" free_energy=-72.82176554 pbc="T T T" -Sc 4.80821453 5.62632470 3.78261885 0.86757616 0.56559754 -0.24408646 -Sc 3.00523674 6.75654753 1.66831475 -3.26193952 2.13696934 -0.46220987 -Sc 6.01047340 3.88619579 1.66831474 3.03472354 -2.47325480 1.71627809 -Sc 3.00523674 0.73973547 3.78810431 -1.46885921 0.55148529 1.49204071 -S 0.00000000 3.61008721 3.78810431 -2.21890335 0.80830107 -0.78532280 -S 0.60104732 1.23097328 5.50832220 0.70647304 -0.60901597 -2.23047451 -S 1.80314203 6.70132581 6.42939667 1.30976645 0.15613300 -1.28615859 -S 4.20733137 5.00672564 1.03696398 -0.41307081 0.71208773 -0.25018967 -S 5.40942608 2.65522250 7.00280268 -0.52694495 -0.95322202 -1.04535022 -S 0.60104732 0.02761086 0.63135069 -0.27462510 -0.97130921 2.68803422 -S 1.20209471 3.06362775 0.80518496 1.51891928 0.96580813 -0.76227380 -S 2.40418935 3.72053064 6.31350716 -0.72085659 -0.36271785 0.53204337 -Li 4.20733137 3.20168204 4.56431689 0.46215250 -0.56347499 1.22680741 -Li 6.01047340 5.08955821 6.54528618 0.49028563 -0.34092250 -0.69737704 -Li 4.20733137 0.19327601 6.22659003 0.60509863 0.36192673 -0.12841188 -Li 0.00000000 1.20336243 3.06983648 -0.10979571 0.01560852 0.23665104 -16 -Lattice="7.21256811 0.3313303 0.34766853 0.0 7.22017441 0.34766853 0.0 0.0 7.22854009" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.67559298 stress="0.005768021927186519 0.01742148657497125 -0.005092438476555756 0.01742148657497125 -0.022296172729173305 -0.0016420523279676608 -0.005092438476555756 -0.0016420523279676608 -0.015485435624202066" free_energy=-72.82176554 pbc="T T T" -Sc 4.80821453 5.62632470 3.78261885 0.86757616 0.56559754 -0.24408646 -Sc 3.00523674 6.75654753 1.66831475 -3.26193952 2.13696934 -0.46220987 -Sc 6.01047340 3.88619579 1.66831474 3.03472354 -2.47325480 1.71627809 -Sc 3.00523674 0.73973547 3.78810431 -1.46885921 0.55148529 1.49204071 -S 0.00000000 3.61008721 3.78810431 -2.21890335 0.80830107 -0.78532280 -S 0.60104732 1.23097328 5.50832220 0.70647304 -0.60901597 -2.23047451 -S 1.80314203 6.70132581 6.42939667 1.30976645 0.15613300 -1.28615859 -S 4.20733137 5.00672564 1.03696398 -0.41307081 0.71208773 -0.25018967 -S 5.40942608 2.65522250 7.00280268 -0.52694495 -0.95322202 -1.04535022 -S 0.60104732 0.02761086 0.63135069 -0.27462510 -0.97130921 2.68803422 -S 1.20209471 3.06362775 0.80518496 1.51891928 0.96580813 -0.76227380 -S 2.40418935 3.72053064 6.31350716 -0.72085659 -0.36271785 0.53204337 -Li 4.20733137 3.20168204 4.56431689 0.46215250 -0.56347499 1.22680741 -Li 6.01047340 5.08955821 6.54528618 0.49028563 -0.34092250 -0.69737704 -Li 4.20733137 0.19327601 6.22659003 0.60509863 0.36192673 -0.12841188 -Li 0.00000000 1.20336243 3.06983648 -0.10979571 0.01560852 0.23665104 -16 -Lattice="6.94972675 0.24414772 0.8391855 -0.05929483 7.15216402 0.42427749 0.49232293 0.06111721 7.75276494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.82685807 stress="0.0003212964309409052 -0.0003781803841935078 9.882907910673216e-05 -0.0003781803841935078 -0.00038029245470812457 3.0920748285081954e-06 9.882907910673216e-05 3.0920748285081954e-06 0.00025356943468388924" free_energy=-84.9866601 pbc="T T T" -Sc 5.28218157 6.04288975 3.79578832 0.09623829 0.09348815 -0.13963043 -Sc 2.38665360 6.55709041 1.45633236 0.13936428 0.06110874 0.00263328 -Sc 6.15405591 3.01383768 2.07843620 -0.07580714 -0.15909007 -0.01555868 -Sc 3.08947731 0.80626686 4.34372660 -0.04264670 -0.02811017 -0.09665282 -S -0.96205348 3.54779203 3.69835897 -0.12505591 0.06124390 0.04629372 -S 1.02029000 1.14915042 5.71941165 0.09065458 0.09631882 0.09363628 -S 2.27988980 6.68901580 6.67178896 0.07330466 -0.00511141 -0.01441278 -S 4.58089915 5.37891888 1.58298782 0.15908189 0.08299603 -0.22025528 -S 5.27703321 2.29020047 8.07543819 -0.15723440 -0.10885071 0.01202918 -S 0.18938947 0.18326486 1.84689104 0.11732318 0.05815271 0.04534706 -S 1.64609663 3.00896441 0.93361361 -0.09626168 0.26662027 0.16192844 -S 2.43618121 3.94473520 6.83098193 -0.05320214 0.06474500 0.06027961 -Li 4.39608063 2.98420565 6.08781027 -0.14615711 -0.11251412 -0.05867477 -Li 5.75581297 4.58424504 7.30552979 0.11420010 -0.22385061 -0.22476713 -Li 5.58630687 0.48043098 6.70237776 0.22166346 -0.10930541 0.17377249 -Li 0.17649362 1.49313954 3.68551888 -0.31546536 -0.03784113 0.17403183 -16 -Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.35645374 stress="-0.22994858095984522 0.19069687917892753 0.11272089274391191 0.19069687917892753 -0.1950803484411948 -0.11374323515531354 0.11272089274391191 -0.11374323515531354 -0.09564992362919393" free_energy=-35.45619498 pbc="T T T" -Sc 4.43077791 9.17981275 3.21668925 -0.23222249 0.94245445 -1.54139080 -Sc 4.77720470 6.91430919 1.33434655 1.67715511 -1.46357418 -4.17295435 -Sc 6.56865645 2.57913147 -2.10297389 -114.70602344 103.78928356 54.16331410 -Sc 2.38860231 5.53556763 0.21396031 -0.40910491 -0.78235639 -0.56763980 -S 0.59715056 2.94270169 0.11504218 0.36150914 -0.89850235 -0.15082956 -S 5.97150582 4.48606025 1.54202869 -1.20780634 0.89471347 -0.54535899 -S 1.79145175 3.97847468 3.92609758 -1.27059308 1.66156480 1.35820857 -S 2.38860231 2.07154588 2.57516243 -0.04120076 -2.07749824 -1.08876779 -S 4.18005407 2.58599873 3.81551379 1.59910831 0.08086307 1.68167394 -S 0.59715056 7.79233227 2.95745999 0.05667346 0.11242246 0.70759270 -S 1.19430119 5.19259907 1.98700251 -1.05245376 -0.13639513 1.64165464 -S 5.37435526 7.08579347 3.43011308 0.45277312 -1.00221024 3.53189130 -Li 2.38860231 8.30678513 5.11543829 -0.46802285 1.34362821 -0.18565613 -Li 4.77720470 4.83589611 -0.73591473 1.10289095 -0.59294638 -0.56411419 -Li 2.98575294 6.39985634 3.30568964 -0.69471572 0.11351374 -0.60455569 -Li 0.00000000 0.00000000 0.00000000 114.83203326 -101.98496084 -53.66306795 -16 -Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.35645374 stress="-0.22994858095984522 0.19069687917892753 0.11272089274391191 0.19069687917892753 -0.1950803484411948 -0.11374323515531354 0.11272089274391191 -0.11374323515531354 -0.09564992362919393" free_energy=-35.45619498 pbc="T T T" -Sc 4.43077791 9.17981275 3.21668925 -0.23222249 0.94245445 -1.54139080 -Sc 4.77720470 6.91430919 1.33434655 1.67715511 -1.46357418 -4.17295435 -Sc 6.56865645 2.57913147 -2.10297389 -114.70602344 103.78928356 54.16331410 -Sc 2.38860231 5.53556763 0.21396031 -0.40910491 -0.78235639 -0.56763980 -S 0.59715056 2.94270169 0.11504218 0.36150914 -0.89850235 -0.15082956 -S 5.97150582 4.48606025 1.54202869 -1.20780634 0.89471347 -0.54535899 -S 1.79145175 3.97847468 3.92609758 -1.27059308 1.66156480 1.35820857 -S 2.38860231 2.07154588 2.57516243 -0.04120076 -2.07749824 -1.08876779 -S 4.18005407 2.58599873 3.81551379 1.59910831 0.08086307 1.68167394 -S 0.59715056 7.79233227 2.95745999 0.05667346 0.11242246 0.70759270 -S 1.19430119 5.19259907 1.98700251 -1.05245376 -0.13639513 1.64165464 -S 5.37435526 7.08579347 3.43011308 0.45277312 -1.00221024 3.53189130 -Li 2.38860231 8.30678513 5.11543829 -0.46802285 1.34362821 -0.18565613 -Li 4.77720470 4.83589611 -0.73591473 1.10289095 -0.59294638 -0.56411419 -Li 2.98575294 6.39985634 3.30568964 -0.69471572 0.11351374 -0.60455569 -Li 0.00000000 0.00000000 0.00000000 114.83203326 -101.98496084 -53.66306795 -16 -Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.35645374 stress="-0.22994858095984522 0.19069687917892753 0.11272089274391191 0.19069687917892753 -0.1950803484411948 -0.11374323515531354 0.11272089274391191 -0.11374323515531354 -0.09564992362919393" free_energy=-35.45619498 pbc="T T T" -Sc 4.43077791 9.17981275 3.21668925 -0.23222249 0.94245445 -1.54139080 -Sc 4.77720470 6.91430919 1.33434655 1.67715511 -1.46357418 -4.17295435 -Sc 6.56865645 2.57913147 -2.10297389 -114.70602344 103.78928356 54.16331410 -Sc 2.38860231 5.53556763 0.21396031 -0.40910491 -0.78235639 -0.56763980 -S 0.59715056 2.94270169 0.11504218 0.36150914 -0.89850235 -0.15082956 -S 5.97150582 4.48606025 1.54202869 -1.20780634 0.89471347 -0.54535899 -S 1.79145175 3.97847468 3.92609758 -1.27059308 1.66156480 1.35820857 -S 2.38860231 2.07154588 2.57516243 -0.04120076 -2.07749824 -1.08876779 -S 4.18005407 2.58599873 3.81551379 1.59910831 0.08086307 1.68167394 -S 0.59715056 7.79233227 2.95745999 0.05667346 0.11242246 0.70759270 -S 1.19430119 5.19259907 1.98700251 -1.05245376 -0.13639513 1.64165464 -S 5.37435526 7.08579347 3.43011308 0.45277312 -1.00221024 3.53189130 -Li 2.38860231 8.30678513 5.11543829 -0.46802285 1.34362821 -0.18565613 -Li 4.77720470 4.83589611 -0.73591473 1.10289095 -0.59294638 -0.56411419 -Li 2.98575294 6.39985634 3.30568964 -0.69471572 0.11351374 -0.60455569 -Li 0.00000000 0.00000000 0.00000000 114.83203326 -101.98496084 -53.66306795 -4 -Lattice="4.58844555 -2e-07 -2e-07 0.0 4.58844555 -2e-07 0.0 0.0 4.24889939" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.86914071 stress="0.014948683802439367 -0.0010767396787618884 -0.015167112417272892 -0.0010767396787618884 -0.08506185821257992 -0.050978569497049056 -0.015167112417272892 -0.050978569497049056 -0.09626963800843899" free_energy=-13.91677909 pbc="T T T" -Na 3.15423476 2.11396748 2.35528227 -0.24042105 1.66726370 1.53402132 -S 3.67075644 3.21191173 -0.00000030 1.69708159 3.48095483 1.63363988 -S 2.75306733 1.37653355 0.42488976 -1.68847959 -3.96290865 -2.75115516 -Sc 0.61179272 0.30589636 2.26607962 0.23181905 -1.18530988 -0.41650604 -4 -Lattice="4.58844555 -2e-07 -2e-07 0.0 4.58844555 -2e-07 0.0 0.0 4.24889939" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31862742 stress="-0.060636958821362934 0.002552481896757434 5.1614502999493535e-05 0.002552481896757434 -0.06050125978720062 5.387480311434089e-05 5.1614502999493535e-05 5.387480311434089e-05 0.12096851156349117" free_energy=-18.37106782 pbc="T T T" -Na 3.12116675 2.32640173 2.32451211 -0.00607891 0.00038337 -0.00542656 -S 4.34665796 3.55299958 0.20049137 0.00271171 -0.00687335 0.00627961 -S 1.89708570 1.09665111 0.19618141 -0.00213222 0.00493543 -0.00456351 -Sc 0.82494084 0.03225664 2.32506646 0.00549942 0.00155455 0.00371046 -4 -Lattice="6.00858368 -0.64046239 -4.187e-05 -0.6398331 6.00767701 -7.84e-05 3.358e-05 -1.703e-05 3.59881166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.79029086 stress="-4.376053119848396e-06 8.13462125885491e-07 -2.100829556681046e-07 8.13462125885491e-07 2.4545421203539758e-06 -3.832286603292321e-09 -2.100829556681046e-07 -3.832286603292321e-09 2.1427100829157226e-08" free_energy=-20.79035122 pbc="T T T" -Na 3.76087018 2.61114161 1.96813677 0.00045255 -0.00042883 0.00009543 -S 5.24655723 4.09129033 0.16870885 -0.00027347 0.00011287 0.00011838 -S 2.28138952 1.12479957 0.16884563 -0.00055319 0.00071468 -0.00014841 -Sc 1.07759516 -0.07354880 1.96826432 0.00037411 -0.00039872 -0.00006540 -4 -Lattice="3.13651962 -3.17355404 -2.03898942 0.0 4.46197273 -2.03898942 0.0 0.0 4.90578011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.06084294 stress="-0.28498847251435316 0.14786010170446248 -0.12694552524330532 0.14786010170446248 -0.22587652545404063 0.0453681419241441 -0.12694552524330532 0.0453681419241441 -0.1998196837937532" free_energy=-15.0762386 pbc="T T T" -Sc 0.44500188 1.10770143 2.05380488 -9.70945880 7.01353890 -5.68270829 -Li 2.46038874 -1.92056010 3.04367111 -1.66398676 5.56817929 0.91481255 -S 1.72181035 0.07118083 2.92070422 10.83434735 -7.51619694 5.31983011 -S 2.82286766 1.07140953 0.19169344 0.53909822 -5.06552125 -0.55193437 -4 -Lattice="3.13651962 -3.17355404 -2.03898942 0.0 4.46197273 -2.03898942 0.0 0.0 4.90578011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.21037962 stress="-0.022412549149587492 -0.03399892088851032 0.0014468807120918388 -0.03399892088851032 -0.010771486804858512 -0.008992871368205152 0.0014468807120918388 -0.008992871368205152 -0.15251848155666212" free_energy=-19.28525724 pbc="T T T" -Sc -0.11844150 1.22572004 2.30836224 0.00074757 0.00595042 0.00388896 -Li 2.68362846 -1.77326134 2.71502494 -0.00670911 -0.00285524 0.00011963 -S 2.11237169 0.29661008 2.83735096 0.00195441 0.00282188 0.00191719 -S 2.77250996 0.58066299 0.34913561 0.00400714 -0.00591706 -0.00592578 -4 -Lattice="3.45195211 -2.79652662 -2.47579501 0.18547819 4.2571983 -2.74280278 0.09335065 -0.17881289 6.28370386" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.48766413 stress="4.278148807699792e-06 -6.207742561512231e-07 -1.3138688785440552e-06 -6.207742561512231e-07 -5.024502227463786e-06 -8.575209388051009e-07 -1.3138688785440552e-06 -8.575209388051009e-07 -2.5488076326821912e-06" free_energy=-21.48797524 pbc="T T T" -Sc 3.53207789 -1.83726987 0.39484611 -0.00009550 0.00012006 -0.00003035 -Li 2.98451812 -1.62636247 3.50019596 -0.00056017 -0.00015924 -0.00029369 -S 2.12576726 0.62501190 -2.59279527 0.00045091 0.00033885 0.00041522 -S 3.55939195 0.47827860 0.54571836 0.00020476 -0.00029967 -0.00009118 -4 -Lattice="3.03653228 -1.2e-07 0.23099715 0.0 4.91067065 -2.1e-07 0.0 0.0 4.34243815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.83766406 stress="-0.2958604669585752 0.04238417229936402 0.011179940337074727 0.04238417229936402 -0.21162056415522001 -0.028998095470149556 0.011179940337074727 -0.028998095470149556 -0.06902098570429971" free_energy=-14.8644617 pbc="T T T" -Sc 2.39492224 2.10536867 0.60416319 0.10312931 0.58178413 -0.62744722 -Li 0.96746718 1.49716489 2.53663163 -2.31719804 5.63443518 3.13100849 -S 2.98313610 3.83408422 2.41072460 -0.39677417 -6.64002452 2.45341337 -S 1.51826614 0.00000009 1.85247383 2.61084289 0.42380520 -4.95697464 -4 -Lattice="3.03653228 -1.2e-07 0.23099715 0.0 4.91067065 -2.1e-07 0.0 0.0 4.34243815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41263144 stress="-0.2426790181258898 3.462462207961835e-05 -0.0014729623684195505 3.462462207961835e-05 -0.16639584584431355 -3.899759813546769e-05 -0.0014729623684195505 -3.899759813546769e-05 -0.01443272051894867" free_energy=-18.4921199 pbc="T T T" -Sc 2.33296611 1.86020988 0.26074724 -0.00750657 -0.00520676 -0.00297766 -Li 0.82726739 1.85867182 2.35704557 0.00285349 0.00086995 -0.00729406 -S 2.35187542 3.25457919 2.39306400 0.00130621 0.00246471 0.00591332 -S 2.35168275 0.46315693 2.39313645 0.00334687 0.00187210 0.00435841 -4 -Lattice="3.88460072 -6.82e-06 0.13865466 -3.849e-05 5.63881865 -1.821e-05 -0.08776198 2.249e-05 4.03999286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.24192468 stress="-3.2015196910305585e-06 -3.166005504104283e-07 4.67160105997722e-06 -3.166005504104283e-07 3.7127492205134043e-06 -1.9161433016461603e-09 4.67160105997722e-06 -1.9161433016461603e-09 6.337940441878154e-07" free_energy=-21.25384438 pbc="T T T" -Sc 2.99890202 2.13492719 0.17501186 0.00069456 -0.00019063 0.00042549 -Li 1.01281628 2.13466187 2.12559640 0.00006291 0.00033027 0.00044252 -S 2.95536466 3.62868873 2.19509243 -0.00039087 -0.00008138 -0.00042006 -S 2.95537003 0.64105027 2.19510996 -0.00036659 -0.00005826 -0.00044794 -4 -Lattice="5.10589956 -2.8e-07 -1.15487546 0.0 3.32829135 -1.5e-07 0.0 0.0 4.62551294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.51132522 stress="-0.24768426232674187 -0.04641402647784786 0.05558886261586374 -0.04641402647784786 -0.24512426784376656 -0.04861258888618031 0.05558886261586374 -0.04861258888618031 -0.059761103761576" free_energy=-19.51132525 pbc="T T T" -Sc 3.71307276 0.82652381 1.67800968 3.45026758 -2.28590965 -6.32440456 -Li 1.10585247 2.56308739 2.33227729 -1.85637065 -1.72323425 -0.92705567 -S 2.03609887 0.80322409 2.80517962 -4.19564960 1.29933274 4.28556525 -S 4.59530960 2.32980419 2.88959317 2.60175266 2.70981115 2.96589499 -4 -Lattice="5.10589956 -2.8e-07 -1.15487546 0.0 3.32829135 -1.5e-07 0.0 0.0 4.62551294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.10505757 stress="-0.08906538382687654 3.09935117984715e-05 0.04134926948748047 3.09935117984715e-05 -0.11282209257287897 3.0305385417342873e-05 0.04134926948748047 3.0305385417342873e-05 0.07156264458705551" free_energy=-21.12514799 pbc="T T T" -Sc 3.60120577 0.79797306 1.53364211 0.00373346 0.00233607 0.00531764 -Li 1.04023763 2.46310152 2.09349977 -0.00657601 -0.00020731 -0.00639582 -S 2.08442248 0.79921953 3.26606308 -0.00207864 -0.00214034 -0.00335145 -S 4.72446783 2.46234537 2.81185484 0.00492119 0.00001158 0.00442963 -4 -Lattice="6.09364914 -8.412e-05 -2.14189782 7.133e-05 3.94839699 1.422e-05 -0.83797768 -5.398e-05 3.89719948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.1412362 stress="-2.8162500572171623e-06 3.284781422769841e-07 -6.7276353056618015e-06 3.284781422769841e-07 -2.6684261550797438e-06 -3.6231336324839727e-07 -6.7276353056618015e-06 -3.6231336324839727e-07 -6.962341014831516e-06" free_energy=-24.1412362 pbc="T T T" -Sc 3.73871034 0.94726820 0.57885152 -0.00030988 0.00004730 0.00065150 -Li 0.69798698 2.92153876 1.64282192 0.00031560 -0.00000965 -0.00079781 -S 1.95796921 0.94731392 2.20632213 -0.00014531 -0.00001933 0.00093167 -S 5.04349851 2.92144302 1.12771641 0.00013958 -0.00001832 -0.00078536 -4 -Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.00529756 stress="-0.2792839102449098 0.034862531293279 0.07808694653622548 0.034862531293279 -0.23380896443424126 0.09817741687021876 0.07808694653622548 0.09817741687021876 -0.24280061165526154" free_energy=-16.01563366 pbc="T T T" -Sc 0.30470481 3.28151134 3.09469759 2.32667417 4.25592205 -3.32734328 -Li 2.08284458 -0.76522974 2.43112298 0.55043917 -0.11556850 -2.85501675 -S 1.36800986 1.36161148 2.86325916 -2.93007062 0.37464437 -5.23465541 -S 2.80226146 0.49883874 3.93740530 0.05295729 -4.51499792 11.41701544 -4 -Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.19001427 stress="0.05451788261420623 0.007956142384374006 -0.04777788458289805 0.007956142384374006 0.028562985819347193 0.007494070300442122 -0.04777788458289805 0.007494070300442122 -0.027179248370417866" free_energy=-24.19085359 pbc="T T T" -Sc 0.43571908 3.67319437 3.73016607 -0.00222992 0.00427740 0.00225646 -Li 2.02908999 -0.72760375 1.33120198 -0.00566560 -0.00476441 -0.00293509 -S 1.10814936 1.46018104 2.46772855 -0.00072501 -0.00276142 0.00314486 -S 2.98486229 -0.02903981 4.79738843 0.00862052 0.00324843 -0.00246623 -4 -Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.19001427 stress="0.05451788261420623 0.007956142384374006 -0.04777788458289805 0.007956142384374006 0.028562985819347193 0.007494070300442122 -0.04777788458289805 0.007494070300442122 -0.027179248370417866" free_energy=-24.19085359 pbc="T T T" -Sc 0.43571908 3.67319437 3.73016607 -0.00222992 0.00427740 0.00225646 -Li 2.02908999 -0.72760375 1.33120198 -0.00566560 -0.00476441 -0.00293509 -S 1.10814936 1.46018104 2.46772855 -0.00072501 -0.00276142 0.00314486 -S 2.98486229 -0.02903981 4.79738843 0.00862052 0.00324843 -0.00246623 -4 -Lattice="3.63665842 -1.6e-07 -1.6e-07 0.0 3.63665842 -1.6e-07 0.0 0.0 3.63665842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.33074795 stress="-1.1990946917579688 0.18406625279099817 0.16855180944729964 0.18406625279099817 -1.4710924571244375 0.12308279393787046 0.16855180944729964 0.12308279393787046 -0.40585170086012035" free_energy=-2.3493573 pbc="T T T" -Li 1.67060207 2.54869699 1.30679181 -0.76774665 3.61499210 -4.11592955 -S 3.33833118 0.13463920 1.42173382 14.06364725 3.47373063 -23.12846253 -S 2.21473083 0.97565284 2.12965049 -28.27627920 2.15428252 13.49190700 -Sc 0.00000000 2.18199505 2.18199514 14.98037860 -9.24300526 13.75248508 -16 -Lattice="7.04309156 -3.1e-07 -3.1e-07 0.0 7.04309156 -3.1e-07 0.0 0.0 7.04309156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.62767819 stress="-0.03508630481821096 -0.006954581558203199 0.021866550975201945 -0.006954581558203199 0.0013322230472531933 0.009726348155185863 0.021866550975201945 0.009726348155185863 -0.03327628219501729" free_energy=-76.73757853 pbc="T T T" -Sc 6.30429344 0.40542247 3.50950004 2.51275551 -1.76214093 -0.71185113 -Sc 4.69539440 2.93462130 3.52154544 -0.52226425 0.55114089 0.19981166 -Sc 5.28231867 5.28231844 5.28231821 -2.94661227 0.36608235 3.25150863 -Sc 2.93462151 3.52154565 5.86924266 -2.08960286 -0.40488945 1.35148948 -S 2.93462151 5.86924281 -0.00000039 1.34190597 -0.21051273 -1.15571268 -S 1.17384862 3.52154573 0.58692407 -0.81513224 -0.36985136 -1.32769511 -S 1.17384862 5.86924289 2.34769685 -0.16562225 1.76385271 -0.24252738 -S 1.17384862 1.17384857 2.34769706 0.61145617 -0.94064109 -0.25306359 -S 1.76077289 1.17384854 6.45616716 -0.08113411 0.81542404 0.08235652 -S 4.10847005 -0.00000018 4.10846987 -1.08737130 1.56104433 -0.09914584 -S 6.45616729 4.69539411 3.52154529 0.66309772 -1.14256961 -1.36614053 -S 2.34769716 2.93462140 3.52154555 0.57249559 0.92210927 0.23004772 -Li 4.10847005 1.17384844 1.76077266 -1.63056597 -1.23384286 -0.70768323 -Li 0.58692427 5.86924292 5.86924266 1.96433393 0.35712261 0.63742017 -Li 5.86924294 2.93462125 1.17384823 1.51819841 0.55294607 -0.61972611 -Li 5.28231867 1.76077266 5.86924263 0.15406196 -0.82527424 0.73091141 -16 -Lattice="7.04309156 -3.1e-07 -3.1e-07 0.0 7.04309156 -3.1e-07 0.0 0.0 7.04309156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.62767819 stress="-0.03508630481821096 -0.006954581558203199 0.021866550975201945 -0.006954581558203199 0.0013322230472531933 0.009726348155185863 0.021866550975201945 0.009726348155185863 -0.03327628219501729" free_energy=-76.73757853 pbc="T T T" -Sc 6.30429344 0.40542247 3.50950004 2.51275551 -1.76214093 -0.71185113 -Sc 4.69539440 2.93462130 3.52154544 -0.52226425 0.55114089 0.19981166 -Sc 5.28231867 5.28231844 5.28231821 -2.94661227 0.36608235 3.25150863 -Sc 2.93462151 3.52154565 5.86924266 -2.08960286 -0.40488945 1.35148948 -S 2.93462151 5.86924281 -0.00000039 1.34190597 -0.21051273 -1.15571268 -S 1.17384862 3.52154573 0.58692407 -0.81513224 -0.36985136 -1.32769511 -S 1.17384862 5.86924289 2.34769685 -0.16562225 1.76385271 -0.24252738 -S 1.17384862 1.17384857 2.34769706 0.61145617 -0.94064109 -0.25306359 -S 1.76077289 1.17384854 6.45616716 -0.08113411 0.81542404 0.08235652 -S 4.10847005 -0.00000018 4.10846987 -1.08737130 1.56104433 -0.09914584 -S 6.45616729 4.69539411 3.52154529 0.66309772 -1.14256961 -1.36614053 -S 2.34769716 2.93462140 3.52154555 0.57249559 0.92210927 0.23004772 -Li 4.10847005 1.17384844 1.76077266 -1.63056597 -1.23384286 -0.70768323 -Li 0.58692427 5.86924292 5.86924266 1.96433393 0.35712261 0.63742017 -Li 5.86924294 2.93462125 1.17384823 1.51819841 0.55294607 -0.61972611 -Li 5.28231867 1.76077266 5.86924263 0.15406196 -0.82527424 0.73091141 -4 -Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.72176204 stress="-0.5994275405482188 0.19873745002034174 -0.2928376375731471 0.19873745002034174 -0.9381804980960562 0.029864520589564205 -0.2928376375731471 0.029864520589564205 -0.5442979683129826" free_energy=-10.74138058 pbc="T T T" -Li 1.94741485 2.84030956 1.96625549 0.53530421 0.08065433 -2.37023206 -S 0.30173315 1.80228125 1.45471238 -2.74519740 11.52662072 -5.04215333 -S 3.17858549 1.03380702 1.90738094 -5.06449173 -0.48934011 -6.86194369 -Sc 1.03027633 0.26528565 2.25457995 7.27438492 -11.11793494 14.27432908 -4 -Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.69647075 stress="-0.5778554365296603 0.015125132482522367 0.008612164864264634 0.015125132482522367 -0.5701547575034993 0.010761925012605953 0.008612164864264634 0.010761925012605953 -0.3311258257501594" free_energy=-14.73332747 pbc="T T T" -Li 2.07093547 2.90410864 2.05070790 0.00287266 0.00027157 0.00089409 -S 0.54338796 1.79630642 1.28895288 -0.00329640 -0.00354781 -0.00279026 -S 2.76387684 1.11412923 1.56214963 -0.00148948 0.00354307 -0.00088226 -Sc 1.07980954 0.12713915 2.68111833 0.00191322 -0.00026683 0.00277843 -4 -Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.69647075 stress="-0.5778554365296603 0.015125132482522367 0.008612164864264634 0.015125132482522367 -0.5701547575034993 0.010761925012605953 0.008612164864264634 0.010761925012605953 -0.3311258257501594" free_energy=-14.73332747 pbc="T T T" -Li 2.07093547 2.90410864 2.05070790 0.00287266 0.00027157 0.00089409 -S 0.54338796 1.79630642 1.28895288 -0.00329640 -0.00354781 -0.00279026 -S 2.76387684 1.11412923 1.56214963 -0.00148948 0.00354307 -0.00088226 -Sc 1.07980954 0.12713915 2.68111833 0.00191322 -0.00026683 0.00277843 -4 -Lattice="3.54570426 -0.9420391 -0.88997295 0.0 4.39609794 0.94020323 0.0 0.0 3.15332035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.2096949 stress="-0.558078083846672 -0.09314737967870365 -0.20125486757446012 -0.09314737967870365 -0.8934995395858419 -0.256129868200858 -0.20125486757446012 -0.256129868200858 -0.4025895776633717" free_energy=-11.2305535 pbc="T T T" -Li 1.67990642 1.49613119 1.54130952 -1.89103069 0.90226815 1.22921624 -S 2.98783741 2.79631608 1.53060292 0.47270253 -20.41075636 -8.33401391 -S 3.23460197 -0.18383278 1.27560150 7.24088297 20.91052255 11.29187141 -Sc 1.41828170 -0.06279414 0.26196886 -5.82255481 -1.40203434 -4.18707374 -4 -Lattice="3.54570426 -0.9420391 -0.88997295 0.0 4.39609794 0.94020323 0.0 0.0 3.15332035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.52168788 stress="-0.1634197470309261 -0.020421750233543295 -0.03394259434571323 -0.020421750233543295 -0.33575312081473113 0.07860829795226532 -0.03394259434571323 0.07860829795226532 -0.32464967590794097" free_energy=-19.55453214 pbc="T T T" -Li 1.38928784 1.52854599 1.60538741 -0.00188160 0.00444150 0.00275323 -S 3.16331654 2.59795372 1.19271844 -0.00206012 -0.00359430 -0.00275725 -S 3.45053171 0.52453822 2.30451338 0.00220894 -0.00208044 0.00251050 -Sc 1.31749144 -0.60521760 -0.49313642 0.00173278 0.00123324 -0.00250647 -4 -Lattice="3.18649525 -1.1402045 -0.8391776 -0.08542408 5.33134403 0.78043543 0.18525091 -0.27837573 3.91631928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5276699 stress="-3.2518824281673105e-06 6.413462702301342e-06 2.285016490985861e-06 6.413462702301342e-06 9.218752669493453e-06 1.437494449800425e-06 2.285016490985861e-06 1.437494449800425e-06 -1.5016009900323718e-06" free_energy=-23.52840015 pbc="T T T" -Li 1.38127678 1.47227872 1.79454242 0.00012957 -0.00075827 0.00026150 -S 2.74571816 3.29356496 1.53388819 -0.00044356 0.00053796 -0.00025489 -S 3.36440045 0.34094287 2.97315456 0.00045536 0.00056617 0.00032956 -Sc 1.18435417 4.36832585 4.24503942 -0.00014137 -0.00034587 -0.00033617 -4 -Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.6374271 stress="-0.8372389860739629 0.07117664047117271 0.0635760941132315 0.07117664047117271 -0.7238431949224958 0.11181422679264202 0.0635760941132315 0.11181422679264202 -0.29071592438880256" free_energy=-11.65182962 pbc="T T T" -Li 0.56541401 0.96234083 0.55532651 -1.89030678 2.48061500 -5.17768134 -S 0.40390709 1.94788080 2.84920864 -5.51639646 -3.14991609 9.97205709 -S 1.18417011 -0.24477864 1.80517339 2.36037312 2.80444316 -3.02429965 -Sc 2.20545121 1.63712313 1.84148956 5.04633012 -2.13514206 -1.77007610 -4 -Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.0698946 stress="-0.5083658289392011 -0.02847613696124157 -0.011577479479595712 -0.02847613696124157 -0.47708930612052536 0.020824536768824134 -0.011577479479595712 0.020824536768824134 -0.08863767870304454" free_energy=-16.08997951 pbc="T T T" -Li 0.34624777 1.45055717 0.72289376 0.00050465 -0.00217129 -0.00119562 -S 0.20449860 1.70718314 3.35563682 -0.00471312 -0.00185858 0.00382370 -S 1.37592754 -0.33147017 1.65806770 0.00132670 0.00368103 -0.00586950 -Sc 2.43226854 1.47629592 1.31459988 0.00288177 0.00034885 0.00324142 -4 -Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.0698946 stress="-0.5083658289392011 -0.02847613696124157 -0.011577479479595712 -0.02847613696124157 -0.47708930612052536 0.020824536768824134 -0.011577479479595712 0.020824536768824134 -0.08863767870304454" free_energy=-16.08997951 pbc="T T T" -Li 0.34624777 1.45055717 0.72289376 0.00050465 -0.00217129 -0.00119562 -S 0.20449860 1.70718314 3.35563682 -0.00471312 -0.00185858 0.00382370 -S 1.37592754 -0.33147017 1.65806770 0.00132670 0.00368103 -0.00586950 -Sc 2.43226854 1.47629592 1.31459988 0.00288177 0.00034885 0.00324142 -4 -Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.71284581 stress="-0.5131883321262355 -0.029260990761799537 0.020123206344068008 -0.029260990761799537 -0.465092880925903 -0.059294018304027425 0.020123206344068008 -0.059294018304027425 -0.1922598295849506" free_energy=-16.71879292 pbc="T T T" -Li 3.55208462 3.33644715 0.31665060 -2.12714315 -1.36179046 0.41230111 -S 1.85720421 2.57305603 1.71183935 0.43486985 9.73542178 2.46062978 -S 2.88637855 0.92988323 1.38052708 5.43354193 -4.11780734 -0.97502933 -Sc 0.73955172 0.87347517 1.31166524 -3.74126863 -4.25582398 -1.89790157 -4 -Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.76136066 stress="-0.3897549190539281 -2.0147685080988048e-05 -0.007669604855340054 -2.0147685080988048e-05 -0.12040928309993226 5.951099196066861e-05 -0.007669604855340054 5.951099196066861e-05 -0.22018005830334483" free_energy=-21.76213989 pbc="T T T" -Li 3.08575714 3.01992430 0.77161594 -0.00058684 -0.00399527 0.00789616 -S 1.60288598 3.01908372 2.43429718 -0.00605701 0.00138188 0.00512945 -S 3.26390569 0.83565725 0.79979886 0.00490022 -0.00450444 -0.00667759 -Sc 1.08267029 0.83819628 0.71497032 0.00174364 0.00711783 -0.00634802 -4 -Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.76136066 stress="-0.3897549190539281 -2.0147685080988048e-05 -0.007669604855340054 -2.0147685080988048e-05 -0.12040928309993226 5.951099196066861e-05 -0.007669604855340054 5.951099196066861e-05 -0.22018005830334483" free_energy=-21.76213989 pbc="T T T" -Li 3.08575714 3.01992430 0.77161594 -0.00058684 -0.00399527 0.00789616 -S 1.60288598 3.01908372 2.43429718 -0.00605701 0.00138188 0.00512945 -S 3.26390569 0.83565725 0.79979886 0.00490022 -0.00450444 -0.00667759 -Sc 1.08267029 0.83819628 0.71497032 0.00174364 0.00711783 -0.00634802 -4 -Lattice="6.79497545 -2.3e-07 1.72090533 0.0 3.20518324 -1.4e-07 0.0 0.0 3.63051048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66092911 stress="-0.0637550520859529 -0.026221179509549365 0.02703100556315395 -0.026221179509549365 -0.07062920273639785 0.005989322878278265 0.02703100556315395 0.005989322878278265 0.04587996396632977" free_energy=-18.68739176 pbc="T T T" -Na 0.56251355 0.13044068 0.54029480 -3.53621925 -1.51820560 1.12979459 -S 5.43598022 1.60259163 3.63051047 -0.72916775 0.04940642 0.07649121 -S 2.03849263 1.60259155 3.78373096 5.66042915 1.49758542 -1.06688578 -Sc 4.25794015 -0.00000008 1.81525539 -1.39504214 -0.02878623 -0.13940001 -4 -Lattice="6.79497545 -2.3e-07 1.72090533 0.0 3.20518324 -1.4e-07 0.0 0.0 3.63051048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.42716897 stress="-0.04991251576874838 0.0004201880062785148 0.014338132638915611 0.0004201880062785148 -0.03496789464573868 -0.00022834779589863308 0.014338132638915611 -0.00022834779589863308 0.06056987648561749" free_energy=-20.46086246 pbc="T T T" -Na 0.49515326 0.03242586 0.87255811 0.00389608 0.00392834 0.01848941 -S 5.34944261 1.63322713 3.50410131 0.08614169 -0.00077611 0.07925223 -S 2.48149969 1.63886453 3.77667997 0.00450412 0.00358895 -0.03198452 -Sc 3.96883100 0.03110627 1.61645224 -0.09454190 -0.00674118 -0.06575712 -4 -Lattice="3.11963863 -1.80112445 -1.6e-07 0.0 3.60224853 -1.6e-07 0.0 0.0 4.27194566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.29785292 stress="-1.5502402434694171 0.30424643538151425 0.09745514213160587 0.30424643538151425 -1.4167740943420961 0.08987025117624287 0.09745514213160587 0.08987025117624287 -0.3326626523197361" free_energy=-1.32514419 pbc="T T T" -Li 2.95178470 1.16770004 3.23418025 0.64976403 2.05525307 7.62669828 -S 1.02418797 2.98423000 1.62010446 0.20599767 22.76122931 -8.89337755 -S 0.25035855 1.60544820 2.13248773 -10.65942380 -13.60967103 7.31780144 -Sc 2.18374704 1.62101196 1.70877837 9.80366210 -11.20681135 -6.05112217 -4 -Lattice="2.77328405 -1.60115651 -1.4e-07 0.0 3.2023127 -1.4e-07 0.0 0.0 10.04512456" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.46178163 stress="-0.40365048767037914 0.16791337772465392 0.0003949775397945939 0.16791337772465392 -0.20861292514249127 -0.0003011963623330385 0.0003949775397945939 -0.0003011963623330385 -0.015976553631907798" free_energy=-7.50947614 pbc="T T T" -Sc 2.01889826 1.22025190 1.54974212 -0.00954543 0.01567043 0.76595547 -S 0.55465681 2.24161886 6.02707460 -3.46121908 -5.97901105 -0.02543464 -S 2.21862724 -1.28092521 6.02707462 3.45648438 5.97389118 -0.11013071 -Na 1.05491465 -0.32023139 9.04061224 0.01428013 -0.01055057 -0.63039011 -4 -Lattice="2.77328405 -1.60115651 -1.4e-07 0.0 3.2023127 -1.4e-07 0.0 0.0 10.04512456" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.72292445 stress="-0.5922874760812389 0.2945736186715427 0.00038606674318537155 0.2945736186715427 -0.25196380197361073 4.003907507273995e-05 0.00038606674318537155 4.003907507273995e-05 0.005014880104784013" free_energy=-4.8265266 pbc="T T T" -Sc 2.04675989 1.28296307 2.18708448 0.00580148 0.00414020 0.00661669 -S -0.72959901 0.04301956 5.61815354 -0.00332346 0.00016173 -0.00154010 -S 3.43014533 0.84218414 5.61393394 -0.00596275 -0.00498321 -0.00356677 -Na 1.09979077 -0.30745266 9.22533173 0.00348473 0.00068128 -0.00150982 -4 -Lattice="3.84792842 -2.21830621 0.67202042 -0.41040651 3.72913348 -0.35592302 1.01407194 -0.56120489 8.07255179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.74947777 stress="-1.7895155645002406e-06 1.9916281130145926e-06 2.871156612997558e-07 1.9916281130145926e-06 -2.766230603082334e-06 -3.8072269441518998e-06 2.871156612997558e-07 -3.8072269441518998e-06 -2.310051184089779e-06" free_energy=-15.84876967 pbc="T T T" -Sc 3.01210346 1.43597432 2.15083419 0.00145266 0.00450485 0.00002403 -S 2.75711000 1.59417049 4.52067579 0.00055107 -0.00246634 0.00035196 -S 0.68140693 2.79360283 4.43561042 0.00041807 -0.00204284 0.00009395 -Na 2.45629547 1.79042070 7.21365680 -0.00242180 0.00000433 -0.00046994 -4 -Lattice="4.17073788 2.54971342 1.16521333 0.0 4.07813963 -2.1749102 0.0 0.0 4.45427264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38673857 stress="-0.37055761918655006 0.13504399153694105 -0.021599305170687463 0.13504399153694105 -0.06710073285573186 0.08446167036342764 -0.021599305170687463 0.08446167036342764 -0.08174561066469907" free_energy=-18.38709483 pbc="T T T" -Sc 4.08423202 3.01208282 5.23345283 -13.17002331 5.73007679 -4.62612662 -Li 1.29325064 1.16178472 2.03145719 0.66885878 0.10095903 -0.39655462 -S 1.58101241 3.77737283 2.32932472 11.46294364 -2.89427232 1.65125789 -S 3.33659030 2.03977074 2.71387972 1.03822090 -2.93676350 3.37142335 -4 -Lattice="4.17073788 2.54971342 1.16521333 0.0 4.07813963 -2.1749102 0.0 0.0 4.45427264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.91391885 stress="-0.05112405810109796 -0.041929536249540565 0.0337313252973414 -0.041929536249540565 0.018291398132727017 0.04426662376622791 0.0337313252973414 0.04426662376622791 -0.0062391721800363455" free_energy=-22.91955903 pbc="T T T" -Sc 3.45462773 2.73613984 5.03767239 -0.00058902 0.00253286 -0.00013343 -Li 1.39847352 1.75087886 2.58630510 -0.00091932 -0.00088093 0.00120729 -S 1.69205689 4.01616044 1.92433183 0.00013399 -0.00387420 -0.00352500 -S 3.74992724 1.48783194 2.75980511 0.00137434 0.00222228 0.00245115 -4 -Lattice="4.74925705 2.34276235 0.79596631 0.16374654 4.09773118 -2.73206312 0.04592185 -0.7221574 4.31927166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.18390708 stress="-2.9451559451940298e-06 -1.950221941473483e-06 -4.881078589260114e-06 -1.950221941473483e-06 -1.4187087556333414e-05 -1.3273336861813232e-05 -4.881078589260114e-06 -1.3273336861813232e-05 -1.677286988907734e-06" free_energy=-24.18404363 pbc="T T T" -Sc 4.02517952 1.83520782 4.64016273 0.00015738 -0.00036300 0.00010930 -Li 1.76082246 1.16317109 2.16901758 0.00016205 0.00081928 -0.00028273 -S 2.01221542 3.71506430 1.42168111 -0.00022413 -0.00022618 0.00026039 -S 4.35465788 5.03337723 -0.41700737 -0.00009531 -0.00023010 -0.00008696 -4 -Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.69084292 stress="-0.3154965668876149 0.06592475511673626 0.1081571246143102 0.06592475511673626 -0.14697136172940967 -0.001796646413778453 0.1081571246143102 -0.001796646413778453 -0.1666870171446207" free_energy=-16.70032831 pbc="T T T" -Sc 4.53287050 2.07844545 3.60643214 -10.52360288 0.76029917 10.68238133 -Li 2.71767191 1.39259461 1.76206797 -1.43298448 0.47641253 -0.52048830 -S 0.48743344 1.80803042 2.47736974 16.03386747 -2.82650792 -6.55582693 -S 4.38283600 0.00000017 1.70247471 -4.07728011 1.58979622 -3.60606610 -4 -Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68097102 stress="-0.01298552471051012 -0.009452036594091837 3.867852594744341e-05 -0.009452036594091837 -0.01771559998536711 2.8854378100284912e-05 3.867852594744341e-05 2.8854378100284912e-05 0.04378957966255203" free_energy=-23.68113208 pbc="T T T" -Sc 5.29281789 1.23492919 4.51598737 -0.00180823 0.00175382 -0.00196819 -Li 2.86151095 1.91499677 2.38559485 -0.00174012 -0.00200434 0.00435177 -S 0.52060860 2.46710743 2.38748680 0.00532317 0.00220647 0.00022647 -S 3.44587442 -0.33796270 0.25927550 -0.00177482 -0.00195594 -0.00261005 -4 -Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68097102 stress="-0.01298552471051012 -0.009452036594091837 3.867852594744341e-05 -0.009452036594091837 -0.01771559998536711 2.8854378100284912e-05 3.867852594744341e-05 2.8854378100284912e-05 0.04378957966255203" free_energy=-23.68113208 pbc="T T T" -Sc 5.29281789 1.23492919 4.51598737 -0.00180823 0.00175382 -0.00196819 -Li 2.86151095 1.91499677 2.38559485 -0.00174012 -0.00200434 0.00435177 -S 0.52060860 2.46710743 2.38748680 0.00532317 0.00220647 0.00022647 -S 3.44587442 -0.33796270 0.25927550 -0.00177482 -0.00195594 -0.00261005 -4 -Lattice="4.41780041 -1.9e-07 -1.9e-07 0.0 4.41780041 -1.9e-07 0.0 0.0 4.41780041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47358802 stress="-0.0011664044061926685 -0.00010781536052732297 -0.0035883004815844585 -0.00010781536052732297 0.04792289024393683 0.0004307794790161003 -0.0035883004815844585 0.0004307794790161003 -0.06943033453730947" free_energy=-18.51495839 pbc="T T T" -Sc 4.06871342 3.35412647 4.20478051 0.20893287 0.01844188 0.08699481 -Li 0.00000000 1.10445010 1.98801023 -2.06285059 -0.16838196 0.11859997 -S 1.98801018 1.32534021 1.98801035 2.76034174 0.37538107 0.93307926 -S 1.32534012 1.32534020 0.00000011 -0.90642401 -0.22544099 -1.13867404 -4 -Lattice="4.41780041 -1.9e-07 -1.9e-07 0.0 4.41780041 -1.9e-07 0.0 0.0 4.41780041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66664085 stress="0.03151556507845405 -2.8713076575184044e-05 4.990024131052406e-07 -2.8713076575184044e-05 0.030598540706155836 7.229516926926813e-05 4.990024131052406e-07 7.229516926926813e-05 -0.04593785881936645" free_energy=-18.7715213 pbc="T T T" -Sc 4.05581282 3.28964987 4.25401664 0.00336219 0.00350128 -0.00113705 -Li -0.36519071 1.24170645 2.04333947 -0.00108058 0.00446155 0.00248614 -S 1.84372769 0.91901762 2.04421164 -0.00126712 -0.00734065 0.00403797 -S 1.84771388 1.65888300 -0.16076660 -0.00101449 -0.00062219 -0.00538706 -4 -Lattice="4.05794022 0.0006913 -4.436e-05 -0.00048946 3.14782389 0.00192612 -5.128e-05 0.00572535 7.6890921" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.98610544 stress="-9.415378931486155e-07 7.896258025337428e-07 -4.585012603873842e-08 7.896258025337428e-07 -3.154664682022553e-06 -4.401955382720812e-06 -4.585012603873842e-08 -4.401955382720812e-06 -2.074677633443595e-08" free_energy=-21.0397553 pbc="T T T" -Sc 3.72369837 2.45623757 7.40919885 -0.00000761 0.00057105 -0.00076190 -Li 3.72402706 0.87262446 3.55720096 -0.00000042 -0.00066200 0.00065667 -S 1.69505669 0.87286285 3.55919613 0.00001702 -0.00064101 -0.00015706 -S 1.69496814 0.88202190 7.40499698 -0.00000899 0.00073196 0.00026229 -4 -Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75710347 stress="-0.09483314256834773 0.025596305156121275 -0.012953466422220809 0.025596305156121275 -0.06388891804505853 -0.012764247889092655 -0.012953466422220809 -0.012764247889092655 0.040153754770105805" free_energy=-18.77350812 pbc="T T T" -Sc 2.58679916 2.33617837 4.78317008 -0.09232629 0.45597545 1.86892542 -Li 0.39530984 2.12407591 2.79897556 0.58678307 0.83904749 -0.15297039 -S 3.26211443 2.26324457 2.50427786 0.26114408 0.24598096 -1.11105936 -S 1.81858525 -0.20999204 2.03032626 -0.75560086 -1.54100391 -0.60489567 -4 -Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25296267 stress="-0.11893514941246108 0.026170629745591655 -0.0009266592214150977 0.026170629745591655 -0.06588831262391617 0.0088223156401709 -0.0009266592214150977 0.0088223156401709 0.045379975363575104" free_energy=-19.28839304 pbc="T T T" -Sc 2.50607878 2.73140639 4.87865147 -0.00565261 0.00017425 -0.00130883 -Li 0.26814352 2.18728103 2.92087623 0.00259498 -0.00070294 -0.00293444 -S 3.45157962 2.16829080 2.06266420 0.00286702 -0.00058196 -0.00332926 -S 1.83700675 -0.57347145 2.25455785 0.00019062 0.00111065 0.00757253 -4 -Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25296267 stress="-0.11893514941246108 0.026170629745591655 -0.0009266592214150977 0.026170629745591655 -0.06588831262391617 0.0088223156401709 -0.0009266592214150977 0.0088223156401709 0.045379975363575104" free_energy=-19.28839304 pbc="T T T" -Sc 2.50607878 2.73140639 4.87865147 -0.00565261 0.00017425 -0.00130883 -Li 0.26814352 2.18728103 2.92087623 0.00259498 -0.00070294 -0.00293444 -S 3.45157962 2.16829080 2.06266420 0.00286702 -0.00058196 -0.00332926 -S 1.83700675 -0.57347145 2.25455785 0.00019062 0.00111065 0.00757253 -16 -Lattice="6.88301969 -3e-07 -3e-07 0.0 6.88301969 -3e-07 0.0 0.0 6.88301969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.91359206 stress="-0.06702667563353824 -0.019367641961037907 0.01344600659522993 -0.019367641961037907 -0.04963392746942772 -0.014916595623562854 0.01344600659522993 -0.014916595623562854 -0.049256100710416764" free_energy=-76.00906344 pbc="T T T" -Sc 3.11846860 1.29441890 6.82982800 -2.69634267 2.42638477 1.16266784 -Sc 5.73584972 -0.00000025 0.57358470 0.91201498 2.32010412 4.36930155 -Sc 1.14716997 6.30943469 5.73584939 3.36982912 2.70393113 -1.57356766 -Sc 4.58867982 2.29433967 2.29433957 0.13295031 2.28263296 1.75730036 -S 2.29433987 3.44150975 1.72075467 1.98020414 -0.98818500 -1.04767190 -S 2.86792489 5.73584959 3.44150947 0.11130436 0.73868864 0.72954303 -S 0.00000000 5.16226477 4.01509457 1.09260574 -0.10298005 -2.84642250 -S 0.00000000 2.86792489 3.44150972 -0.54405945 -0.96034432 0.36272264 -S 4.58867982 4.58867962 4.01509440 -1.70843814 -0.50999267 -0.66039532 -S 6.30943474 5.16226449 6.30943424 -3.04797202 -4.84383374 1.36686671 -S 1.14716997 0.57358490 1.14716990 0.14745233 -0.60831634 -0.50681943 -S 5.16226477 2.29433965 -0.00000032 1.66027298 0.62081136 -1.40534817 -Li 2.29433987 1.72075482 4.01509462 -0.94115967 -0.12205967 -1.17346029 -Li 3.44150985 5.73584957 0.57358455 -0.89659284 -1.94325146 1.33935404 -Li 2.29433987 4.01509470 5.16226449 0.28477865 -0.40103391 -0.34497074 -Li 4.58867982 -0.00000020 5.16226457 0.14315217 -0.61255582 -1.52910017 -16 -Lattice="6.88301969 -3e-07 -3e-07 0.0 6.88301969 -3e-07 0.0 0.0 6.88301969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.91359206 stress="-0.06702667563353824 -0.019367641961037907 0.01344600659522993 -0.019367641961037907 -0.04963392746942772 -0.014916595623562854 0.01344600659522993 -0.014916595623562854 -0.049256100710416764" free_energy=-76.00906344 pbc="T T T" -Sc 3.11846860 1.29441890 6.82982800 -2.69634267 2.42638477 1.16266784 -Sc 5.73584972 -0.00000025 0.57358470 0.91201498 2.32010412 4.36930155 -Sc 1.14716997 6.30943469 5.73584939 3.36982912 2.70393113 -1.57356766 -Sc 4.58867982 2.29433967 2.29433957 0.13295031 2.28263296 1.75730036 -S 2.29433987 3.44150975 1.72075467 1.98020414 -0.98818500 -1.04767190 -S 2.86792489 5.73584959 3.44150947 0.11130436 0.73868864 0.72954303 -S 0.00000000 5.16226477 4.01509457 1.09260574 -0.10298005 -2.84642250 -S 0.00000000 2.86792489 3.44150972 -0.54405945 -0.96034432 0.36272264 -S 4.58867982 4.58867962 4.01509440 -1.70843814 -0.50999267 -0.66039532 -S 6.30943474 5.16226449 6.30943424 -3.04797202 -4.84383374 1.36686671 -S 1.14716997 0.57358490 1.14716990 0.14745233 -0.60831634 -0.50681943 -S 5.16226477 2.29433965 -0.00000032 1.66027298 0.62081136 -1.40534817 -Li 2.29433987 1.72075482 4.01509462 -0.94115967 -0.12205967 -1.17346029 -Li 3.44150985 5.73584957 0.57358455 -0.89659284 -1.94325146 1.33935404 -Li 2.29433987 4.01509470 5.16226449 0.28477865 -0.40103391 -0.34497074 -Li 4.58867982 -0.00000020 5.16226457 0.14315217 -0.61255582 -1.52910017 -16 -Lattice="7.61431879 -0.19664734 0.00157249 -0.21829692 7.10291847 0.05948064 0.02913335 -0.02551465 7.27169142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.18099707 stress="0.0003612595343645649 0.00010009696678754584 -0.0002660313067027373 0.00010009696678754584 2.2709568675288963e-05 8.624381869397455e-05 -0.0002660313067027373 8.624381869397455e-05 -0.00034798839451396395" free_energy=-86.35254982 pbc="T T T" -Sc 3.74621146 1.28430973 7.84185556 0.06899329 0.04894356 -0.00985935 -Sc 6.77364288 0.02514821 0.83952840 0.01319276 -0.02843726 -0.02630912 -Sc 1.27673341 6.24152480 5.77296902 0.02041405 -0.12383890 0.01405268 -Sc 5.39412494 3.50899713 2.64915736 -0.03924136 -0.00208735 0.04557426 -S 3.02092560 3.19074825 1.81842100 0.00308385 0.01688913 -0.07047095 -S 2.94150068 6.15366885 3.84143748 0.03325630 0.09045186 0.05539675 -S 0.74007191 4.14496646 4.23190606 -0.02136991 -0.04542189 0.03162311 -S -0.71191085 2.52530957 4.20957645 -0.12063328 -0.02896120 0.01024848 -S 4.25663583 4.64523199 4.67335325 -0.04152567 -0.03854435 0.02304580 -S 6.58086236 6.47693430 5.90874493 -0.02440943 0.00247765 -0.00661130 -S 1.62603524 -0.05199278 0.88083100 0.05054250 -0.05826195 -0.07019429 -S 5.99059909 2.29721382 0.49560661 0.12856595 -0.01020387 0.11436557 -Li 1.32269677 2.05845549 2.95733286 -0.12896262 0.08188155 -0.10043731 -Li 3.05286017 5.47160630 1.57104887 0.00922610 0.03898363 0.11296756 -Li 2.64036826 3.09720240 5.29079798 -0.05168598 -0.10214445 -0.03833839 -Li 4.80179832 0.14434986 4.98254236 0.10055344 0.15827385 -0.08505351 -16 -Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.85289661 stress="-0.014232272855544592 0.016593855330834198 -0.0003664157386760939 0.016593855330834198 -0.004844232395629774 0.02252952371254574 -0.0003664157386760939 0.02252952371254574 -0.026743853501372976" free_energy=-71.97121907 pbc="T T T" -Sc 2.79372009 4.52153145 7.40449127 -0.80808214 -0.17520920 1.54256603 -Sc 3.64278153 1.82139058 6.63874151 -0.41856101 0.81859847 -3.46251217 -Sc 4.09812920 4.09812902 4.74195809 0.45159251 1.71369270 -0.55006695 -Sc 4.09812920 3.18743363 1.89678308 0.02655061 -0.72662618 -2.24798894 -S 1.36604307 3.18743375 0.94839145 0.23743609 -0.11732851 1.96230689 -S 1.36604307 4.09812914 9.48391656 1.69344098 0.69994684 -2.28394344 -S 4.55347687 2.73208594 10.43230823 0.07501922 1.46887273 0.93616613 -S 2.73208613 0.45534755 10.43230841 -0.65043589 -0.57734048 -0.15530122 -S 4.09812920 0.91069522 8.53552493 1.14104106 -1.85657940 2.04463657 -S 0.00000000 4.55347687 -0.00000020 -2.38877967 -0.06271922 0.22938977 -S 0.45534767 -0.00000002 3.79356668 -0.83247803 -0.78131730 1.42399163 -S 2.27673846 1.36604297 1.89678324 2.04703103 -0.21249520 0.25706054 -Li 1.82139074 3.18743373 3.79356648 -1.08806016 -0.06404584 -0.96165085 -Li 1.36604307 1.36604301 8.53552503 -0.38233543 0.26588505 0.96643077 -Li 0.00000000 5.00882460 6.63874153 0.78362786 -0.10974817 0.62740876 -Li 0.91069540 1.82139070 5.69034998 0.11299295 -0.28358628 -0.32849353 -16 -Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.85289661 stress="-0.014232272855544592 0.016593855330834198 -0.0003664157386760939 0.016593855330834198 -0.004844232395629774 0.02252952371254574 -0.0003664157386760939 0.02252952371254574 -0.026743853501372976" free_energy=-71.97121907 pbc="T T T" -Sc 2.79372009 4.52153145 7.40449127 -0.80808214 -0.17520920 1.54256603 -Sc 3.64278153 1.82139058 6.63874151 -0.41856101 0.81859847 -3.46251217 -Sc 4.09812920 4.09812902 4.74195809 0.45159251 1.71369270 -0.55006695 -Sc 4.09812920 3.18743363 1.89678308 0.02655061 -0.72662618 -2.24798894 -S 1.36604307 3.18743375 0.94839145 0.23743609 -0.11732851 1.96230689 -S 1.36604307 4.09812914 9.48391656 1.69344098 0.69994684 -2.28394344 -S 4.55347687 2.73208594 10.43230823 0.07501922 1.46887273 0.93616613 -S 2.73208613 0.45534755 10.43230841 -0.65043589 -0.57734048 -0.15530122 -S 4.09812920 0.91069522 8.53552493 1.14104106 -1.85657940 2.04463657 -S 0.00000000 4.55347687 -0.00000020 -2.38877967 -0.06271922 0.22938977 -S 0.45534767 -0.00000002 3.79356668 -0.83247803 -0.78131730 1.42399163 -S 2.27673846 1.36604297 1.89678324 2.04703103 -0.21249520 0.25706054 -Li 1.82139074 3.18743373 3.79356648 -1.08806016 -0.06404584 -0.96165085 -Li 1.36604307 1.36604301 8.53552503 -0.38233543 0.26588505 0.96643077 -Li 0.00000000 5.00882460 6.63874153 0.78362786 -0.10974817 0.62740876 -Li 0.91069540 1.82139070 5.69034998 0.11299295 -0.28358628 -0.32849353 -16 -Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.85289661 stress="-0.014232272855544592 0.016593855330834198 -0.0003664157386760939 0.016593855330834198 -0.004844232395629774 0.02252952371254574 -0.0003664157386760939 0.02252952371254574 -0.026743853501372976" free_energy=-71.97121907 pbc="T T T" -Sc 2.79372009 4.52153145 7.40449127 -0.80808214 -0.17520920 1.54256603 -Sc 3.64278153 1.82139058 6.63874151 -0.41856101 0.81859847 -3.46251217 -Sc 4.09812920 4.09812902 4.74195809 0.45159251 1.71369270 -0.55006695 -Sc 4.09812920 3.18743363 1.89678308 0.02655061 -0.72662618 -2.24798894 -S 1.36604307 3.18743375 0.94839145 0.23743609 -0.11732851 1.96230689 -S 1.36604307 4.09812914 9.48391656 1.69344098 0.69994684 -2.28394344 -S 4.55347687 2.73208594 10.43230823 0.07501922 1.46887273 0.93616613 -S 2.73208613 0.45534755 10.43230841 -0.65043589 -0.57734048 -0.15530122 -S 4.09812920 0.91069522 8.53552493 1.14104106 -1.85657940 2.04463657 -S 0.00000000 4.55347687 -0.00000020 -2.38877967 -0.06271922 0.22938977 -S 0.45534767 -0.00000002 3.79356668 -0.83247803 -0.78131730 1.42399163 -S 2.27673846 1.36604297 1.89678324 2.04703103 -0.21249520 0.25706054 -Li 1.82139074 3.18743373 3.79356648 -1.08806016 -0.06404584 -0.96165085 -Li 1.36604307 1.36604301 8.53552503 -0.38233543 0.26588505 0.96643077 -Li 0.00000000 5.00882460 6.63874153 0.78362786 -0.10974817 0.62740876 -Li 0.91069540 1.82139070 5.69034998 0.11299295 -0.28358628 -0.32849353 -4 -Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.10109071 stress="-0.8504841783483351 0.0005948385387898928 0.24271320240950056 0.0005948385387898928 -0.7504363903210939 -0.03536458830095045 0.24271320240950056 -0.03536458830095045 -0.3586032701145754" free_energy=-12.10405825 pbc="T T T" -Li 2.34460220 3.22696655 -0.61384734 -0.29172643 2.20382958 3.18800176 -S 2.75770108 2.38667635 1.58972856 2.44576853 3.86414894 9.00237042 -S 0.93935255 4.08005557 2.02235724 0.02064076 -4.28138886 0.89617063 -Sc 0.94929013 1.70628986 1.46505801 -2.17468285 -1.78658966 -13.08654281 -4 -Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.09115898 stress="-0.3677160474329149 4.267729232365042e-05 -0.1263978815262463 4.267729232365042e-05 -0.4759374795453263 7.393251059977021e-05 -0.1263978815262463 7.393251059977021e-05 -0.2858247177089254" free_energy=-20.09946492 pbc="T T T" -Li 2.19945669 3.91645997 -0.51242010 0.00766873 0.00166763 -0.00196291 -S 2.89098056 1.78738458 2.21284771 -0.00627977 -0.00486370 0.00151778 -S 1.00989344 3.91490646 1.53257185 0.00235516 0.00117516 -0.00090035 -Sc 0.89061527 1.78123732 1.23029702 -0.00374412 0.00202091 0.00134547 -4 -Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.09115898 stress="-0.3677160474329149 4.267729232365042e-05 -0.1263978815262463 4.267729232365042e-05 -0.4759374795453263 7.393251059977021e-05 -0.1263978815262463 7.393251059977021e-05 -0.2858247177089254" free_energy=-20.09946492 pbc="T T T" -Li 2.19945669 3.91645997 -0.51242010 0.00766873 0.00166763 -0.00196291 -S 2.89098056 1.78738458 2.21284771 -0.00627977 -0.00486370 0.00151778 -S 1.00989344 3.91490646 1.53257185 0.00235516 0.00117516 -0.00090035 -Sc 0.89061527 1.78123732 1.23029702 -0.00374412 0.00202091 0.00134547 -4 -Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.81136309 stress="-0.6655876815800308 -0.13081074749758326 -0.01808624596926836 -0.13081074749758326 -0.3832731513292096 -0.0624876150358566 -0.01808624596926836 -0.0624876150358566 -0.08296424426891749" free_energy=-12.82229262 pbc="T T T" -Li 1.49052451 1.03166788 1.14515787 1.04107847 -2.07984595 -2.16333806 -S 2.77027610 3.48342363 1.99274515 -2.15978518 0.62093501 0.27368332 -S 0.81801119 2.83830982 2.00642693 5.93217325 7.07856937 2.37949685 -Sc 3.44103926 1.30658755 1.61605314 -4.81346654 -5.61965842 -0.48984211 -4 -Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.25180405 stress="-0.6278000019359664 -0.035407961652613326 0.0014007804825409173 -0.035407961652613326 -0.21490797206744514 -0.018082138238625835 0.0014007804825409173 -0.018082138238625835 -0.1547737295381211" free_energy=-16.30827659 pbc="T T T" -Li 1.61536247 0.32492300 0.48605514 -0.00346000 0.00380320 -0.00219385 -S 2.62052127 3.57331402 2.15024761 0.00019041 0.00159485 0.00181721 -S 0.73173058 3.41809052 2.14712400 0.00523583 -0.00499454 0.00324661 -Sc 3.55223672 1.34366131 1.97695634 -0.00196624 -0.00040350 -0.00286997 -4 -Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.25180405 stress="-0.6278000019359664 -0.035407961652613326 0.0014007804825409173 -0.035407961652613326 -0.21490797206744514 -0.018082138238625835 0.0014007804825409173 -0.018082138238625835 -0.1547737295381211" free_energy=-16.30827659 pbc="T T T" -Li 1.61536247 0.32492300 0.48605514 -0.00346000 0.00380320 -0.00219385 -S 2.62052127 3.57331402 2.15024761 0.00019041 0.00159485 0.00181721 -S 0.73173058 3.41809052 2.14712400 0.00523583 -0.00499454 0.00324661 -Sc 3.55223672 1.34366131 1.97695634 -0.00196624 -0.00040350 -0.00286997 -4 -Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.15226932 stress="-0.449799194623225 -0.10965799894288408 -0.1592644781089044 -0.10965799894288408 -0.8557840771483564 -0.14897889994226535 -0.1592644781089044 -0.14897889994226535 -0.39776152254162267" free_energy=-11.16899111 pbc="T T T" -Li 1.71585377 3.05988018 2.96316230 -1.56818009 2.97957682 4.84626059 -S 3.65598253 0.39888629 2.10091177 9.84139049 4.81197703 -3.76933581 -S 2.64910247 2.16893112 1.73343789 -10.28473693 -8.28546185 -8.40213603 -Sc 0.00000000 1.85580022 2.24124381 2.01152653 0.49390800 7.32521126 -4 -Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.59963532 stress="-0.30784475739243045 -9.120717285653206e-08 -0.0524920831811953 -9.120717285653206e-08 -0.34834635977357037 -5.084458164127019e-07 -0.0524920831811953 -5.084458164127019e-07 -0.1001207450523797" free_energy=-19.64793651 pbc="T T T" -Li 2.00482832 3.41777532 3.19623525 0.00224411 -0.00222182 -0.00571977 -S 4.08539263 0.32421537 1.92157085 0.00554577 0.00107359 -0.00208218 -S 2.00559577 1.87068357 1.32571269 -0.00446173 0.00131719 0.00875793 -Sc -0.07487795 1.87082354 2.59523702 -0.00332815 -0.00016897 -0.00095597 -4 -Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.59963532 stress="-0.30784475739243045 -9.120717285653206e-08 -0.0524920831811953 -9.120717285653206e-08 -0.34834635977357037 -5.084458164127019e-07 -0.0524920831811953 -5.084458164127019e-07 -0.1001207450523797" free_energy=-19.64793651 pbc="T T T" -Li 2.00482832 3.41777532 3.19623525 0.00224411 -0.00222182 -0.00571977 -S 4.08539263 0.32421537 1.92157085 0.00554577 0.00107359 -0.00208218 -S 2.00559577 1.87068357 1.32571269 -0.00446173 0.00131719 0.00875793 -Sc -0.07487795 1.87082354 2.59523702 -0.00332815 -0.00016897 -0.00095597 -4 -Lattice="4.73146761 -2.1e-07 -2.1e-07 0.0 3.06960179 -1.3e-07 0.0 0.0 3.28828195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.45512451 stress="-0.8288778259521087 0.1782448603247026 -0.05721969392751734 0.1782448603247026 -1.2998240083044907 -0.0013412261932314424 -0.05721969392751734 -0.0013412261932314424 -0.1593709575867505" free_energy=-5.47945835 pbc="T T T" -Li 0.17403743 1.04137339 1.28319365 5.94007950 -0.63906941 -4.31294400 -S 1.94626077 2.57120642 1.37174296 -7.48223117 -4.08134967 -3.46599354 -S 3.12429414 0.73134213 1.79046800 -11.37777844 15.68325830 2.11191758 -Sc 4.25832085 2.45568161 1.97296947 12.91993011 -10.96283922 5.66701996 -4 -Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.95819223 stress="-0.583388324211902 0.15156979815293034 -0.3029665895621587 0.15156979815293034 -0.9488467406738982 0.15019546696408767 -0.3029665895621587 0.15019546696408767 -0.31330464576330935" free_energy=-9.98991505 pbc="T T T" -Li 2.18765731 4.51608392 3.92893746 -3.27624913 0.44649593 1.09915478 -S 2.69609903 2.82996591 2.26396724 -16.33614849 7.16497460 -14.29519091 -S 0.02141547 0.11946585 2.02202355 8.75361128 -9.19398639 5.99741119 -Sc 0.36577136 2.10378097 2.21263009 10.85878634 1.58251586 7.19862493 -4 -Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.55083664 stress="-0.20881760661502222 -0.014041763066525456 -0.0870553455276084 -0.014041763066525456 -0.19909372260139774 0.014289482977581095 -0.0870553455276084 0.014289482977581095 -0.03440745952370347" free_energy=-19.58958181 pbc="T T T" -Li 2.40447955 5.12392063 4.28000398 0.00194548 -0.00431707 -0.00192304 -S 2.23784528 3.31069810 1.88124067 -0.00386017 -0.00103705 0.00889566 -S 0.00921224 3.41279891 1.18853983 0.00228143 0.00141851 -0.00782920 -Sc 0.61940611 1.57018800 2.73286553 -0.00036674 0.00393562 0.00085659 -4 -Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.55083664 stress="-0.20881760661502222 -0.014041763066525456 -0.0870553455276084 -0.014041763066525456 -0.19909372260139774 0.014289482977581095 -0.0870553455276084 0.014289482977581095 -0.03440745952370347" free_energy=-19.58958181 pbc="T T T" -Li 2.40447955 5.12392063 4.28000398 0.00194548 -0.00431707 -0.00192304 -S 2.23784528 3.31069810 1.88124067 -0.00386017 -0.00103705 0.00889566 -S 0.00921224 3.41279891 1.18853983 0.00228143 0.00141851 -0.00782920 -Sc 0.61940611 1.57018800 2.73286553 -0.00036674 0.00393562 0.00085659 -4 -Lattice="3.23743793 -1.4e-07 -1.4e-07 0.0 3.23743793 -1.4e-07 0.0 0.0 4.38096902" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.04275241 stress="-1.830493706558772 0.4298762634646978 0.005131992729924124 0.4298762634646978 -2.2179142779312735 -0.13534647941730846 0.005131992729924124 -0.13534647941730846 -0.46171865671128387" free_energy=7.02124173 pbc="T T T" -Li 1.07216650 2.83193554 1.33245097 0.18381260 5.06755233 -7.69434880 -S 2.47257133 0.59227330 2.46055990 0.86084992 16.99968494 11.78306080 -S 2.69216766 2.45018437 1.97038975 -0.08526552 -24.03368560 -21.79557091 -Sc 0.97123138 1.61871902 2.62858152 -0.95939699 1.96644834 17.70685892 -4 -Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.81124312 stress="-0.16407361433019857 0.008852028756304269 -0.04813440921481708 0.008852028756304269 -0.10356691601650414 -0.006669824656824752 -0.04813440921481708 -0.006669824656824752 -0.10754601648347807" free_energy=-17.82290498 pbc="T T T" -Sc 2.25682299 0.73061837 0.33964696 -1.83097207 0.13049949 -4.58846964 -Li 1.18205937 0.68908739 2.61635586 -0.29447000 -0.19496209 0.66182815 -S 0.06909075 2.69409865 2.07020277 2.47404923 -0.44049905 -0.96849641 -S 2.40224944 -1.38693927 2.95311709 -0.34860715 0.50496165 4.89513791 -4 -Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.33706398 stress="0.016603467623137098 -0.0010233595464533196 0.010027046988101952 -0.0010233595464533196 0.03806997138027394 -0.0011369303086512746 0.010027046988101952 -0.0011369303086512746 -0.15877733316504028" free_energy=-23.34090284 pbc="T T T" -Sc 1.73772215 0.69620824 0.15562658 -0.00466705 -0.00245991 -0.00086308 -Li 1.10666024 0.66191221 2.60372465 0.00463830 -0.00244942 0.00282411 -S 0.44184152 2.65979928 1.38013550 -0.00159759 0.00432708 0.00030065 -S 2.62399869 -1.29105461 3.83983584 0.00162634 0.00058225 -0.00226167 -4 -Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.33706398 stress="0.016603467623137098 -0.0010233595464533196 0.010027046988101952 -0.0010233595464533196 0.03806997138027394 -0.0011369303086512746 0.010027046988101952 -0.0011369303086512746 -0.15877733316504028" free_energy=-23.34090284 pbc="T T T" -Sc 1.73772215 0.69620824 0.15562658 -0.00466705 -0.00245991 -0.00086308 -Li 1.10666024 0.66191221 2.60372465 0.00463830 -0.00244942 0.00282411 -S 0.44184152 2.65979928 1.38013550 -0.00159759 0.00432708 0.00030065 -S 2.62399869 -1.29105461 3.83983584 0.00162634 0.00058225 -0.00226167 +Lattice="5.1355473 -2.2e-07 -2.2e-07 0.0 5.1355473 -2.2e-07 0.0 0.0 6.08594706" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.632297515869141 pbc="T T T" +Li 4.09698105 3.98407304 4.60668407 -0.88449878 -0.66853231 5.00202942 +Li 1.18454141 1.84402503 3.77022868 -0.79155743 0.03187177 4.12301970 +Li 3.34088849 1.14906028 3.76016459 -1.21809101 -3.07677484 4.07763577 +S 2.05421892 4.10843791 2.43437911 -5.64808941 -6.34444475 -20.96181297 +S 4.62199257 3.08132859 2.43437916 2.63564134 11.29539871 -24.45325470 +S 0.00000000 0.51355473 2.43437886 0.88101971 1.10957813 -4.34809446 +S 0.51355473 4.10843787 3.65156846 0.77672434 -0.15240580 5.95036793 +S 2.05421892 1.02710953 2.43437894 -1.21604180 4.70113945 -21.29633522 +S 3.59488311 4.62199272 3.04297391 4.00603676 3.50881243 -1.92662513 +Sc 2.56777365 2.56777375 3.04297374 3.55046654 2.65011382 3.29825521 +Sc 2.05421892 0.00000007 3.65156833 -4.81492567 -1.45173812 30.33347893 +Sc 4.62199257 2.05421913 3.65156856 2.72331476 -11.60301685 20.20132637 +16 +Lattice="7.21256811 0.3313303 0.34766853 0.0 7.22017441 0.34766853 0.0 0.0 7.22854009" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.37890625 pbc="T T T" +Sc 4.80821453 5.62632470 3.78261885 1.35070956 0.15571402 0.30383858 +Sc 3.00523674 6.75654753 1.66831475 -2.47750998 1.34339178 -0.54613400 +Sc 6.01047340 3.88619579 1.66831474 3.17805219 -2.51422262 1.91340065 +Sc 3.00523674 0.73973547 3.78810431 -1.47556424 1.06271887 1.20407784 +S 0.00000000 3.61008721 3.78810431 -2.31020451 1.29396963 -1.03543591 +S 0.60104732 1.23097328 5.50832220 1.70891750 -1.57129478 -1.93986654 +S 1.80314203 6.70132581 6.42939667 -0.72887397 1.12006247 -0.29980350 +S 4.20733137 5.00672564 1.03696398 -0.51609343 1.57615042 0.07750452 +S 5.40942608 2.65522250 7.00280268 -0.99178398 -0.92159575 -0.86792928 +S 0.60104732 0.02761086 0.63135069 0.07424891 -1.27053332 1.36586571 +S 1.20209471 3.06362775 0.80518496 1.86551809 0.82513195 -1.25086761 +S 2.40418935 3.72053064 6.31350716 -1.57916605 -0.87753958 0.91348654 +Li 4.20733137 3.20168204 4.56431689 0.62892103 -0.61917365 0.93223333 +Li 6.01047340 5.08955821 6.54528618 0.34136775 -0.23778847 -0.94326293 +Li 4.20733137 0.19327601 6.22659003 0.97907662 0.52555734 0.18100034 +Li 0.00000000 1.20336243 3.06983648 -0.04761574 0.10945206 -0.00810857 +16 +Lattice="7.21256811 0.3313303 0.34766853 0.0 7.22017441 0.34766853 0.0 0.0 7.22854009" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.37890625 pbc="T T T" +Sc 4.80821453 5.62632470 3.78261885 1.35070956 0.15571402 0.30383858 +Sc 3.00523674 6.75654753 1.66831475 -2.47750998 1.34339178 -0.54613400 +Sc 6.01047340 3.88619579 1.66831474 3.17805219 -2.51422262 1.91340065 +Sc 3.00523674 0.73973547 3.78810431 -1.47556424 1.06271887 1.20407784 +S 0.00000000 3.61008721 3.78810431 -2.31020451 1.29396963 -1.03543591 +S 0.60104732 1.23097328 5.50832220 1.70891750 -1.57129478 -1.93986654 +S 1.80314203 6.70132581 6.42939667 -0.72887397 1.12006247 -0.29980350 +S 4.20733137 5.00672564 1.03696398 -0.51609343 1.57615042 0.07750452 +S 5.40942608 2.65522250 7.00280268 -0.99178398 -0.92159575 -0.86792928 +S 0.60104732 0.02761086 0.63135069 0.07424891 -1.27053332 1.36586571 +S 1.20209471 3.06362775 0.80518496 1.86551809 0.82513195 -1.25086761 +S 2.40418935 3.72053064 6.31350716 -1.57916605 -0.87753958 0.91348654 +Li 4.20733137 3.20168204 4.56431689 0.62892103 -0.61917365 0.93223333 +Li 6.01047340 5.08955821 6.54528618 0.34136775 -0.23778847 -0.94326293 +Li 4.20733137 0.19327601 6.22659003 0.97907662 0.52555734 0.18100034 +Li 0.00000000 1.20336243 3.06983648 -0.04761574 0.10945206 -0.00810857 +16 +Lattice="6.94972675 0.24414772 0.8391855 -0.05929483 7.15216402 0.42427749 0.49232293 0.06111721 7.75276494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.38900756835938 pbc="T T T" +Sc 5.28218157 6.04288975 3.79578832 0.37997457 -0.42298672 0.24437165 +Sc 2.38665360 6.55709041 1.45633236 -0.20483327 0.18590686 -0.69475722 +Sc 6.15405591 3.01383768 2.07843620 -0.02384506 -0.10249716 0.24219680 +Sc 3.08947731 0.80626686 4.34372660 -0.50083375 0.63754487 -0.14682055 +S -0.96205348 3.54779203 3.69835897 -0.02378929 0.34157905 -0.05046573 +S 1.02029000 1.14915042 5.71941165 0.77898419 -0.49405131 -0.02358038 +S 2.27988980 6.68901580 6.67178896 -0.20370165 0.58921117 0.70441771 +S 4.58089915 5.37891888 1.58298782 0.27489695 -0.02051109 -0.17221668 +S 5.27703321 2.29020047 8.07543819 -0.03093356 -0.38578290 0.03668617 +S 0.18938947 0.18326486 1.84689104 -0.05191688 0.20236593 -0.16040650 +S 1.64609663 3.00896441 0.93361361 0.07465672 0.32897410 0.15604064 +S 2.43618121 3.94473520 6.83098193 -0.37030691 -0.46903121 0.14635934 +Li 4.39608063 2.98420565 6.08781027 -0.25484967 -0.15030363 -0.07245113 +Li 5.75581297 4.58424504 7.30552979 0.16545846 -0.15119445 -0.36446026 +Li 5.58630687 0.48043098 6.70237776 0.13133784 -0.26594332 0.12407362 +Li 0.17649362 1.49313954 3.68551888 -0.14029892 0.17671989 0.03101231 +16 +Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.07129669189453 pbc="T T T" +Sc 4.43077791 9.17981275 3.21668925 0.92421025 1.41775072 -1.38107371 +Sc 4.77720470 6.91430919 1.33434655 2.18493986 -1.35898912 -4.35210180 +Sc 6.56865645 2.57913147 -2.10297389 39.39146042 -29.75611115 -20.47058105 +Sc 2.38860231 5.53556763 0.21396031 -2.15252638 -1.89785862 0.48089278 +S 0.59715056 2.94270169 0.11504218 -0.02213734 -0.32733619 -3.66807795 +S 5.97150582 4.48606025 1.54202869 -0.15546426 1.07069683 0.83157641 +S 1.79145175 3.97847468 3.92609758 -0.86596394 -1.13118756 -0.14103705 +S 2.38860231 2.07154588 2.57516243 3.43451571 1.59473920 2.89849591 +S 4.18005407 2.58599873 3.81551379 -7.06813526 0.21904603 0.57180053 +S 0.59715056 7.79233227 2.95745999 3.30440974 -2.55938339 6.15658951 +S 1.19430119 5.19259907 1.98700251 -0.62463880 -0.46854338 2.79831791 +S 5.37435526 7.08579347 3.43011308 -0.06215733 -0.53950775 4.74878454 +Li 2.38860231 8.30678513 5.11543829 -0.62835819 1.33792496 0.79919946 +Li 4.77720470 4.83589611 -0.73591473 1.57302463 -0.32982102 -1.56937957 +Li 2.98575294 6.39985634 3.30568964 -0.41853225 -0.36300772 -1.05817091 +Li 0.00000000 0.00000000 0.00000000 -38.81464767 33.09159088 13.35477352 +16 +Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.07129669189453 pbc="T T T" +Sc 4.43077791 9.17981275 3.21668925 0.92421025 1.41775072 -1.38107371 +Sc 4.77720470 6.91430919 1.33434655 2.18493986 -1.35898912 -4.35210180 +Sc 6.56865645 2.57913147 -2.10297389 39.39146042 -29.75611115 -20.47058105 +Sc 2.38860231 5.53556763 0.21396031 -2.15252638 -1.89785862 0.48089278 +S 0.59715056 2.94270169 0.11504218 -0.02213734 -0.32733619 -3.66807795 +S 5.97150582 4.48606025 1.54202869 -0.15546426 1.07069683 0.83157641 +S 1.79145175 3.97847468 3.92609758 -0.86596394 -1.13118756 -0.14103705 +S 2.38860231 2.07154588 2.57516243 3.43451571 1.59473920 2.89849591 +S 4.18005407 2.58599873 3.81551379 -7.06813526 0.21904603 0.57180053 +S 0.59715056 7.79233227 2.95745999 3.30440974 -2.55938339 6.15658951 +S 1.19430119 5.19259907 1.98700251 -0.62463880 -0.46854338 2.79831791 +S 5.37435526 7.08579347 3.43011308 -0.06215733 -0.53950775 4.74878454 +Li 2.38860231 8.30678513 5.11543829 -0.62835819 1.33792496 0.79919946 +Li 4.77720470 4.83589611 -0.73591473 1.57302463 -0.32982102 -1.56937957 +Li 2.98575294 6.39985634 3.30568964 -0.41853225 -0.36300772 -1.05817091 +Li 0.00000000 0.00000000 0.00000000 -38.81464767 33.09159088 13.35477352 +16 +Lattice="7.16580701 2.05781141 -2.37961052 0.0 8.31365233 0.94002916 0.0 0.0 5.50576186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.07129669189453 pbc="T T T" +Sc 4.43077791 9.17981275 3.21668925 0.92421025 1.41775072 -1.38107371 +Sc 4.77720470 6.91430919 1.33434655 2.18493986 -1.35898912 -4.35210180 +Sc 6.56865645 2.57913147 -2.10297389 39.39146042 -29.75611115 -20.47058105 +Sc 2.38860231 5.53556763 0.21396031 -2.15252638 -1.89785862 0.48089278 +S 0.59715056 2.94270169 0.11504218 -0.02213734 -0.32733619 -3.66807795 +S 5.97150582 4.48606025 1.54202869 -0.15546426 1.07069683 0.83157641 +S 1.79145175 3.97847468 3.92609758 -0.86596394 -1.13118756 -0.14103705 +S 2.38860231 2.07154588 2.57516243 3.43451571 1.59473920 2.89849591 +S 4.18005407 2.58599873 3.81551379 -7.06813526 0.21904603 0.57180053 +S 0.59715056 7.79233227 2.95745999 3.30440974 -2.55938339 6.15658951 +S 1.19430119 5.19259907 1.98700251 -0.62463880 -0.46854338 2.79831791 +S 5.37435526 7.08579347 3.43011308 -0.06215733 -0.53950775 4.74878454 +Li 2.38860231 8.30678513 5.11543829 -0.62835819 1.33792496 0.79919946 +Li 4.77720470 4.83589611 -0.73591473 1.57302463 -0.32982102 -1.56937957 +Li 2.98575294 6.39985634 3.30568964 -0.41853225 -0.36300772 -1.05817091 +Li 0.00000000 0.00000000 0.00000000 -38.81464767 33.09159088 13.35477352 +4 +Lattice="3.13651962 -3.17355404 -2.03898942 0.0 4.46197273 -2.03898942 0.0 0.0 4.90578011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.894413948059082 pbc="T T T" +Sc 0.44500188 1.10770143 2.05380488 -6.09518957 4.20346594 -2.36103606 +Li 2.46038874 -1.92056010 3.04367111 -1.33436668 4.03720093 0.04124117 +S 1.72181035 0.07118083 2.92070422 7.66438341 -4.41944313 2.37003016 +S 2.82286766 1.07140953 0.19169344 -0.23482703 -3.82122445 -0.05023442 +4 +Lattice="3.13651962 -3.17355404 -2.03898942 0.0 4.46197273 -2.03898942 0.0 0.0 4.90578011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.97357177734375 pbc="T T T" +Sc -0.11844150 1.22572004 2.30836224 0.40410399 -0.17265499 0.28898019 +Li 2.68362846 -1.77326134 2.71502494 -0.15583828 0.34319597 0.10625454 +S 2.11237169 0.29661008 2.83735096 -0.54302269 0.38935640 -0.45864135 +S 2.77250996 0.58066299 0.34913561 0.29475713 -0.55989736 0.06340677 +4 +Lattice="3.45195211 -2.79652662 -2.47579501 0.18547819 4.2571983 -2.74280278 0.09335065 -0.17881289 6.28370386" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.60101890563965 pbc="T T T" +Sc 3.53207789 -1.83726987 0.39484611 -0.30296773 -0.03585629 -0.23067717 +Li 2.98451812 -1.62636247 3.50019596 0.06794504 -0.03343450 0.05891423 +S 2.12576726 0.62501190 -2.59279527 0.20589569 -0.16247599 0.12405145 +S 3.55939195 0.47827860 0.54571836 0.02912694 0.23176692 0.04771140 +4 +Lattice="3.03653228 -1.2e-07 0.23099715 0.0 4.91067065 -2.1e-07 0.0 0.0 4.34243815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.41657829284668 pbc="T T T" +Sc 2.39492224 2.10536867 0.60416319 0.21152079 0.56675780 -0.98565358 +Li 0.96746718 1.49716489 2.53663163 -1.80054986 4.10967731 2.95579410 +S 2.98313610 3.83408422 2.41072460 -0.20116711 -7.35266209 3.57145691 +S 1.51826614 0.00000009 1.85247383 1.79019558 2.67622828 -5.54159689 +4 +Lattice="3.03653228 -1.2e-07 0.23099715 0.0 4.91067065 -2.1e-07 0.0 0.0 4.34243815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.149438858032227 pbc="T T T" +Sc 2.33296611 1.86020988 0.26074724 -0.05558157 -0.00213949 0.10632657 +Li 0.82726739 1.85867182 2.35704557 0.02678242 0.00413663 -0.04601175 +S 2.35187542 3.25457919 2.39306400 0.01322383 0.81925398 -0.02695650 +S 2.35168275 0.46315693 2.39313645 0.01557529 -0.82125115 -0.03335834 +4 +Lattice="3.88460072 -6.82e-06 0.13865466 -3.849e-05 5.63881865 -1.821e-05 -0.08776198 2.249e-05 4.03999286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.044017791748047 pbc="T T T" +Sc 2.99890202 2.13492719 0.17501186 0.00148226 -0.00073537 0.00021450 +Li 1.01281628 2.13466187 2.12559640 -0.00000067 0.00024075 0.00026670 +S 2.95536466 3.62868873 2.19509243 -0.00070245 -1.39333701 -0.00022798 +S 2.95537003 0.64105027 2.19510996 -0.00077910 1.39383185 -0.00025327 +4 +Lattice="5.10589956 -2.8e-07 -1.15487546 0.0 3.32829135 -1.5e-07 0.0 0.0 4.62551294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69265365600586 pbc="T T T" +Sc 3.71307276 0.82652381 1.67800968 3.94274020 -2.05535364 -6.83694983 +Li 1.10585247 2.56308739 2.33227729 -2.31778955 -1.61790025 -1.34764576 +S 2.03609887 0.80322409 2.80517962 -4.30194283 1.34994745 4.71660614 +S 4.59530960 2.32980419 2.88959317 2.67699289 2.32330680 3.46798849 +4 +Lattice="5.10589956 -2.8e-07 -1.15487546 0.0 3.32829135 -1.5e-07 0.0 0.0 4.62551294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.908723831176758 pbc="T T T" +Sc 3.60120577 0.79797306 1.53364211 0.15387955 0.00016093 -1.14280045 +Li 1.04023763 2.46310152 2.09349977 -0.16548310 0.00030225 -0.50764501 +S 2.08442248 0.79921953 3.26606308 -0.24616194 -0.00052661 1.09576058 +S 4.72446783 2.46234537 2.81185484 0.25776547 0.00006327 0.55468500 +4 +Lattice="6.09364914 -8.412e-05 -2.14189782 7.133e-05 3.94839699 1.422e-05 -0.83797768 -5.398e-05 3.89719948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.622285842895508 pbc="T T T" +Sc 3.73871034 0.94726820 0.57885152 0.02422689 0.00000976 -0.14420564 +Li 0.69798698 2.92153876 1.64282192 0.00591882 -0.00000777 -0.06052742 +S 1.95796921 0.94731392 2.20632213 -0.12379622 0.00001017 0.07388005 +S 5.04349851 2.92144302 1.12771641 0.09365050 -0.00001217 0.13085303 +4 +Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.952322006225586 pbc="T T T" +Sc 0.30470481 3.28151134 3.09469759 1.76343310 5.11804962 -4.20997524 +Li 2.08284458 -0.76522974 2.43112298 0.91120970 -0.71907359 -3.72822165 +S 1.36800986 1.36161148 2.86325916 -2.06999922 -0.04671800 -3.73211908 +S 2.80226146 0.49883874 3.93740530 -0.60464215 -4.35225773 11.67031765 +4 +Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.95088005065918 pbc="T T T" +Sc 0.43571908 3.67319437 3.73016607 -0.18604404 -0.02799601 0.00846018 +Li 2.02908999 -0.72760375 1.33120198 0.00969900 0.02134427 -0.00419537 +S 1.10814936 1.46018104 2.46772855 0.28660592 -0.05234925 0.09550038 +S 2.98486229 -0.02903981 4.79738843 -0.11026081 0.05900103 -0.09976504 +4 +Lattice="3.50282683 -2.04776233 -0.71924241 0.0 3.79790367 -0.62324894 0.0 0.0 5.75622035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.95088005065918 pbc="T T T" +Sc 0.43571908 3.67319437 3.73016607 -0.18604404 -0.02799601 0.00846018 +Li 2.02908999 -0.72760375 1.33120198 0.00969900 0.02134427 -0.00419537 +S 1.10814936 1.46018104 2.46772855 0.28660592 -0.05234925 0.09550038 +S 2.98486229 -0.02903981 4.79738843 -0.11026081 0.05900103 -0.09976504 +4 +Lattice="3.63665842 -1.6e-07 -1.6e-07 0.0 3.63665842 -1.6e-07 0.0 0.0 3.63665842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.968719482421875 pbc="T T T" +Li 1.67060207 2.54869699 1.30679181 0.05522485 4.59674597 -4.61679077 +S 3.33833118 0.13463920 1.42173382 9.04184914 5.38700438 -15.60852242 +S 2.21473083 0.97565284 2.12965049 -20.60269356 -6.24873209 7.94845867 +Sc 0.00000000 2.18199505 2.18199514 11.50562096 -3.73501730 12.27685452 +16 +Lattice="7.04309156 -3.1e-07 -3.1e-07 0.0 7.04309156 -3.1e-07 0.0 0.0 7.04309156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.76521301269531 pbc="T T T" +Sc 6.30429344 0.40542247 3.50950004 2.78522563 -1.26654315 -0.93274373 +Sc 4.69539440 2.93462130 3.52154544 -0.23290412 0.38532010 0.16737817 +Sc 5.28231867 5.28231844 5.28231821 -3.16762471 0.70874441 3.66335011 +Sc 2.93462151 3.52154565 5.86924266 -2.22255611 -0.35699484 1.67962193 +S 2.93462151 5.86924281 -0.00000039 1.63356400 -0.53795230 -1.10316741 +S 1.17384862 3.52154573 0.58692407 -0.69628000 -0.15971375 -1.39749134 +S 1.17384862 5.86924289 2.34769685 -0.46252257 2.34635687 0.34726393 +S 1.17384862 1.17384857 2.34769706 0.34710836 -1.45296431 -0.16813534 +S 1.76077289 1.17384854 6.45616716 -0.09017403 0.94310057 -0.17161316 +S 4.10847005 -0.00000018 4.10846987 -1.08463931 1.21609056 -0.29346275 +S 6.45616729 4.69539411 3.52154529 1.12294221 -0.65949857 -1.85705245 +S 2.34769716 2.93462140 3.52154555 0.13494676 0.53491390 0.41270411 +Li 4.10847005 1.17384844 1.76077266 -1.99363995 -1.50470555 -1.18467569 +Li 0.58692427 5.86924292 5.86924266 2.14245653 0.21964926 0.83388782 +Li 5.86924294 2.93462125 1.17384823 1.42216849 0.66775447 -0.91598558 +Li 5.28231867 1.76077266 5.86924263 0.36192802 -1.08355796 0.92012113 +16 +Lattice="7.04309156 -3.1e-07 -3.1e-07 0.0 7.04309156 -3.1e-07 0.0 0.0 7.04309156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.76521301269531 pbc="T T T" +Sc 6.30429344 0.40542247 3.50950004 2.78522563 -1.26654315 -0.93274373 +Sc 4.69539440 2.93462130 3.52154544 -0.23290412 0.38532010 0.16737817 +Sc 5.28231867 5.28231844 5.28231821 -3.16762471 0.70874441 3.66335011 +Sc 2.93462151 3.52154565 5.86924266 -2.22255611 -0.35699484 1.67962193 +S 2.93462151 5.86924281 -0.00000039 1.63356400 -0.53795230 -1.10316741 +S 1.17384862 3.52154573 0.58692407 -0.69628000 -0.15971375 -1.39749134 +S 1.17384862 5.86924289 2.34769685 -0.46252257 2.34635687 0.34726393 +S 1.17384862 1.17384857 2.34769706 0.34710836 -1.45296431 -0.16813534 +S 1.76077289 1.17384854 6.45616716 -0.09017403 0.94310057 -0.17161316 +S 4.10847005 -0.00000018 4.10846987 -1.08463931 1.21609056 -0.29346275 +S 6.45616729 4.69539411 3.52154529 1.12294221 -0.65949857 -1.85705245 +S 2.34769716 2.93462140 3.52154555 0.13494676 0.53491390 0.41270411 +Li 4.10847005 1.17384844 1.76077266 -1.99363995 -1.50470555 -1.18467569 +Li 0.58692427 5.86924292 5.86924266 2.14245653 0.21964926 0.83388782 +Li 5.86924294 2.93462125 1.17384823 1.42216849 0.66775447 -0.91598558 +Li 5.28231867 1.76077266 5.86924263 0.36192802 -1.08355796 0.92012113 +4 +Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.091123580932617 pbc="T T T" +Li 1.94741485 2.84030956 1.96625549 0.68140799 0.35517174 -1.98543906 +S 0.30173315 1.80228125 1.45471238 -0.08446807 7.75754309 -1.75944352 +S 3.17858549 1.03380702 1.90738094 -4.40689087 -0.88773966 -6.35286856 +Sc 1.03027633 0.26528565 2.25457995 3.80995178 -7.22497511 10.09775257 +4 +Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.706034660339355 pbc="T T T" +Li 2.07093547 2.90410864 2.05070790 -0.36134616 0.28235576 0.00266605 +S 0.54338796 1.79630642 1.28895288 1.38638842 -0.21970397 0.06940311 +S 2.76387684 1.11412923 1.56214963 0.55260795 -1.28766274 -0.07615632 +Sc 1.07980954 0.12713915 2.68111833 -1.57765031 1.22501051 0.00408693 +4 +Lattice="3.43425443 0.8842855 1.24896136 0.0 3.54627471 1.24896136 0.0 0.0 3.75978308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.706034660339355 pbc="T T T" +Li 2.07093547 2.90410864 2.05070790 -0.36134616 0.28235576 0.00266605 +S 0.54338796 1.79630642 1.28895288 1.38638842 -0.21970397 0.06940311 +S 2.76387684 1.11412923 1.56214963 0.55260795 -1.28766274 -0.07615632 +Sc 1.07980954 0.12713915 2.68111833 -1.57765031 1.22501051 0.00408693 +4 +Lattice="3.54570426 -0.9420391 -0.88997295 0.0 4.39609794 0.94020323 0.0 0.0 3.15332035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.699835777282715 pbc="T T T" +Li 1.67990642 1.49613119 1.54130952 -1.91090059 0.44791585 0.86902398 +S 2.98783741 2.79631608 1.53060292 3.29641581 -8.69407654 -2.31333232 +S 3.23460197 -0.18383278 1.27560150 5.31126642 9.37186527 5.64807415 +Sc 1.41828170 -0.06279414 0.26196886 -6.69678116 -1.12570262 -4.20376587 +4 +Lattice="3.54570426 -0.9420391 -0.88997295 0.0 4.39609794 0.94020323 0.0 0.0 3.15332035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.261411666870117 pbc="T T T" +Li 1.38928784 1.52854599 1.60538741 0.29733723 0.19336823 -0.00555026 +S 3.16331654 2.59795372 1.19271844 -0.70820671 0.89681351 -0.60680932 +S 3.45053171 0.52453822 2.30451338 0.58822322 -0.89944887 0.35578600 +Sc 1.31749144 -0.60521760 -0.49313642 -0.17735380 -0.19073279 0.25657347 +4 +Lattice="3.18649525 -1.1402045 -0.8391776 -0.08542408 5.33134403 0.78043543 0.18525091 -0.27837573 3.91631928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.662181854248047 pbc="T T T" +Li 1.38127678 1.47227872 1.79454242 0.01404259 -0.03009688 -0.03508817 +S 2.74571816 3.29356496 1.53388819 -0.01097583 0.04947728 0.12970564 +S 3.36440045 0.34094287 2.97315456 0.08047277 0.21437748 0.04485106 +Sc 1.18435417 4.36832585 4.24503942 -0.08353949 -0.23375799 -0.13946858 +4 +Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.712381362915039 pbc="T T T" +Li 0.56541401 0.96234083 0.55532651 -1.79176712 2.72526670 -4.41097069 +S 0.40390709 1.94788080 2.84920864 -5.45572615 -4.59892559 8.54971313 +S 1.18417011 -0.24477864 1.80517339 1.90608108 3.46140838 -2.81478977 +Sc 2.20545121 1.63712313 1.84148956 5.34141350 -1.58774912 -1.32395232 +4 +Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.870274543762207 pbc="T T T" +Li 0.34624777 1.45055717 0.72289376 0.01179455 -0.02718965 -0.19533430 +S 0.20449860 1.70718314 3.35563682 0.07818210 -0.15066002 -0.67566526 +S 1.37592754 -0.33147017 1.65806770 0.09794009 -0.14061512 0.34314990 +Sc 2.43226854 1.47629592 1.31459988 -0.18791714 0.31846395 0.52784944 +4 +Lattice="3.15064458 -1.81902574 -1.6e-07 0.0 3.63805112 -1.6e-07 0.0 0.0 4.60372359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.870274543762207 pbc="T T T" +Li 0.34624777 1.45055717 0.72289376 0.01179455 -0.02718965 -0.19533430 +S 0.20449860 1.70718314 3.35563682 0.07818210 -0.15066002 -0.67566526 +S 1.37592754 -0.33147017 1.65806770 0.09794009 -0.14061512 0.34314990 +Sc 2.43226854 1.47629592 1.31459988 -0.18791714 0.31846395 0.52784944 +4 +Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.42013931274414 pbc="T T T" +Li 3.55208462 3.33644715 0.31665060 -2.32533550 -1.37519169 0.86390507 +S 1.85720421 2.57305603 1.71183935 1.23822451 9.99880600 2.27139115 +S 2.88637855 0.92988323 1.38052708 4.65941906 -3.38289142 -0.72686690 +Sc 0.73955172 0.87347517 1.31166524 -3.57230711 -5.24072409 -2.40842843 +4 +Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.56643295288086 pbc="T T T" +Li 3.08575714 3.01992430 0.77161594 0.23201413 -0.00101571 -0.04194242 +S 1.60288598 3.01908372 2.43429718 -0.61589754 0.00788600 0.05783430 +S 3.26390569 0.83565725 0.79979886 -0.26982427 -0.01107865 0.12993595 +Sc 1.08267029 0.83819628 0.71497032 0.65370792 0.00420848 -0.14582747 +4 +Lattice="3.6977586 -2.4e-07 -1.57843603 0.0 4.36737567 -1.9e-07 0.0 0.0 3.31992666" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.56643295288086 pbc="T T T" +Li 3.08575714 3.01992430 0.77161594 0.23201413 -0.00101571 -0.04194242 +S 1.60288598 3.01908372 2.43429718 -0.61589754 0.00788600 0.05783430 +S 3.26390569 0.83565725 0.79979886 -0.26982427 -0.01107865 0.12993595 +Sc 1.08267029 0.83819628 0.71497032 0.65370792 0.00420848 -0.14582747 +4 +Lattice="3.11963863 -1.80112445 -1.6e-07 0.0 3.60224853 -1.6e-07 0.0 0.0 4.27194566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.996990203857422 pbc="T T T" +Li 2.95178470 1.16770004 3.23418025 1.07355106 2.27339172 10.39841843 +S 1.02418797 2.98423000 1.62010446 0.55005550 17.00236130 -5.72304869 +S 0.25035855 1.60544820 2.13248773 -7.34644747 -11.73623562 3.46818972 +Sc 2.18374704 1.62101196 1.70877837 5.72284126 -7.53951788 -8.14356232 +4 +Lattice="4.17073788 2.54971342 1.16521333 0.0 4.07813963 -2.1749102 0.0 0.0 4.45427264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.307199478149414 pbc="T T T" +Sc 4.08423202 3.01208282 5.23345283 -10.71671295 4.60613918 -3.23647308 +Li 1.29325064 1.16178472 2.03145719 0.71894574 0.33621725 -0.66095948 +S 1.58101241 3.77737283 2.32932472 8.93037891 -2.75945091 0.75632644 +S 3.33659030 2.03977074 2.71387972 1.06738770 -2.18290639 3.14110613 +4 +Lattice="4.17073788 2.54971342 1.16521333 0.0 4.07813963 -2.1749102 0.0 0.0 4.45427264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.797710418701172 pbc="T T T" +Sc 3.45462773 2.73613984 5.03767239 -0.20845024 0.34329656 -0.04204797 +Li 1.39847352 1.75087886 2.58630510 -0.14506486 0.04564068 -0.08066380 +S 1.69205689 4.01616044 1.92433183 0.15747437 0.17086469 0.25319207 +S 3.74992724 1.48783194 2.75980511 0.19604068 -0.55980206 -0.13048030 +4 +Lattice="4.74925705 2.34276235 0.79596631 0.16374654 4.09773118 -2.73206312 0.04592185 -0.7221574 4.31927166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.89767074584961 pbc="T T T" +Sc 4.02517952 1.83520782 4.64016273 0.05356677 -0.06293911 0.10071304 +Li 1.76082246 1.16317109 2.16901758 -0.06176842 0.04217190 -0.00194212 +S 2.01221542 3.71506430 1.42168111 0.04471216 0.03882266 0.05895942 +S 4.35465788 5.03337723 -0.41700737 -0.03651055 -0.01805554 -0.15773037 +4 +Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.801021575927734 pbc="T T T" +Sc 4.53287050 2.07844545 3.60643214 -7.42453480 0.75864995 8.98262691 +Li 2.71767191 1.39259461 1.76206797 -1.11610937 0.18085536 -0.39237899 +S 0.48743344 1.80803042 2.47736974 12.38463688 -2.22058582 -4.84829330 +S 4.38283600 0.00000017 1.70247471 -3.84399128 1.28108025 -3.74195337 +4 +Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.453645706176758 pbc="T T T" +Sc 5.29281789 1.23492919 4.51598737 0.32106942 -0.10193405 -0.00222959 +Li 2.86151095 1.91499677 2.38559485 0.00356604 -0.02556560 0.00337123 +S 0.52060860 2.46710743 2.38748680 -0.20087290 0.20702241 0.00128374 +S 3.44587442 -0.33796270 0.25927550 -0.12376241 -0.07952279 -0.00242537 +4 +Lattice="5.478545 -2.4e-07 -2.4e-07 0.0 3.33291434 -1.5e-07 0.0 0.0 4.2561863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.453645706176758 pbc="T T T" +Sc 5.29281789 1.23492919 4.51598737 0.32106942 -0.10193405 -0.00222959 +Li 2.86151095 1.91499677 2.38559485 0.00356604 -0.02556560 0.00337123 +S 0.52060860 2.46710743 2.38748680 -0.20087290 0.20702241 0.00128374 +S 3.44587442 -0.33796270 0.25927550 -0.12376241 -0.07952279 -0.00242537 +4 +Lattice="4.41780041 -1.9e-07 -1.9e-07 0.0 4.41780041 -1.9e-07 0.0 0.0 4.41780041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.324522018432617 pbc="T T T" +Sc 4.06871342 3.35412647 4.20478051 0.50431299 0.17186932 -0.01247308 +Li 0.00000000 1.10445010 1.98801023 -2.30526185 -0.31614891 0.36640263 +S 1.98801018 1.32534021 1.98801035 2.99006319 0.42046714 -0.58635294 +S 1.32534012 1.32534020 0.00000011 -1.18911445 -0.27618754 0.23242342 +4 +Lattice="4.41780041 -1.9e-07 -1.9e-07 0.0 4.41780041 -1.9e-07 0.0 0.0 4.41780041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.603219985961914 pbc="T T T" +Sc 4.05581282 3.28964987 4.25401664 0.00408745 -0.21000481 -0.00379433 +Li -0.36519071 1.24170645 2.04333947 -0.00362740 -0.11141492 0.00955520 +S 1.84372769 0.91901762 2.04421164 0.00244435 -0.64143509 -0.03126629 +S 1.84771388 1.65888300 -0.16076660 -0.00290451 0.96285480 0.02550549 +4 +Lattice="4.05794022 0.0006913 -4.436e-05 -0.00048946 3.14782389 0.00192612 -5.128e-05 0.00572535 7.6890921" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.568546295166016 pbc="T T T" +Sc 3.72369837 2.45623757 7.40919885 -0.00008723 0.00197208 -0.02251625 +Li 3.72402706 0.87262446 3.55720096 0.00000292 -0.00545222 -0.01658738 +S 1.69505669 0.87286285 3.55919613 0.00004018 0.00437975 0.00846021 +S 1.69496814 0.88202190 7.40499698 0.00004417 -0.00089961 0.03064340 +4 +Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51966094970703 pbc="T T T" +Sc 2.58679916 2.33617837 4.78317008 -0.23407084 0.59839159 2.46493912 +Li 0.39530984 2.12407591 2.79897556 0.70154428 1.07716477 -0.11200279 +S 3.26211443 2.26324457 2.50427786 -0.18986015 -0.88368547 -1.06812561 +S 1.81858525 -0.20999204 2.03032626 -0.27761328 -0.79187047 -1.28481030 +4 +Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.600130081176758 pbc="T T T" +Sc 2.50607878 2.73140639 4.87865147 -0.06053188 -0.01870921 -0.46758133 +Li 0.26814352 2.18728103 2.92087623 0.37240446 -0.30150497 0.19891387 +S 3.45157962 2.16829080 2.06266420 -0.57187259 0.23851979 0.36712521 +S 1.83700675 -0.57347145 2.25455785 0.26000020 0.08169433 -0.09845781 +4 +Lattice="3.6371705 -2.09992165 -1.8e-07 0.0 4.19984288 -1.8e-07 0.0 0.0 5.07581469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.600130081176758 pbc="T T T" +Sc 2.50607878 2.73140639 4.87865147 -0.06053188 -0.01870921 -0.46758133 +Li 0.26814352 2.18728103 2.92087623 0.37240446 -0.30150497 0.19891387 +S 3.45157962 2.16829080 2.06266420 -0.57187259 0.23851979 0.36712521 +S 1.83700675 -0.57347145 2.25455785 0.26000020 0.08169433 -0.09845781 +16 +Lattice="6.88301969 -3e-07 -3e-07 0.0 6.88301969 -3e-07 0.0 0.0 6.88301969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.74549865722656 pbc="T T T" +Sc 3.11846860 1.29441890 6.82982800 -3.21733880 2.88766193 0.60828733 +Sc 5.73584972 -0.00000025 0.57358470 1.39857638 2.08545041 3.43108749 +Sc 1.14716997 6.30943469 5.73584939 2.96162200 2.54177189 -1.41755629 +Sc 4.58867982 2.29433967 2.29433957 0.31392670 2.37857008 2.57999468 +S 2.29433987 3.44150975 1.72075467 1.88558662 -1.24313533 -1.65981472 +S 2.86792489 5.73584959 3.44150947 1.29992485 0.94780046 1.48938310 +S 0.00000000 5.16226477 4.01509457 -0.16843200 -0.55871689 -2.21883202 +S 0.00000000 2.86792489 3.44150972 -0.69982779 -0.51266170 0.50291479 +S 4.58867982 4.58867962 4.01509440 -2.06384563 -0.15297107 -1.38433957 +S 6.30943474 5.16226449 6.30943424 -2.20342875 -3.95522976 1.44923997 +S 1.14716997 0.57358490 1.14716990 -0.00880545 -0.84991622 -0.19431736 +S 5.16226477 2.29433965 -0.00000032 1.67450690 0.55262452 -1.15088654 +Li 2.29433987 1.72075482 4.01509462 -0.76181364 -0.19814931 -1.06719196 +Li 3.44150985 5.73584957 0.57358455 -1.07068574 -2.48638725 1.44658232 +Li 2.29433987 4.01509470 5.16226449 0.24246690 -0.77896178 -0.23478755 +Li 4.58867982 -0.00000020 5.16226457 0.41756800 -0.65775055 -2.17976451 +16 +Lattice="6.88301969 -3e-07 -3e-07 0.0 6.88301969 -3e-07 0.0 0.0 6.88301969" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.74549865722656 pbc="T T T" +Sc 3.11846860 1.29441890 6.82982800 -3.21733880 2.88766193 0.60828733 +Sc 5.73584972 -0.00000025 0.57358470 1.39857638 2.08545041 3.43108749 +Sc 1.14716997 6.30943469 5.73584939 2.96162200 2.54177189 -1.41755629 +Sc 4.58867982 2.29433967 2.29433957 0.31392670 2.37857008 2.57999468 +S 2.29433987 3.44150975 1.72075467 1.88558662 -1.24313533 -1.65981472 +S 2.86792489 5.73584959 3.44150947 1.29992485 0.94780046 1.48938310 +S 0.00000000 5.16226477 4.01509457 -0.16843200 -0.55871689 -2.21883202 +S 0.00000000 2.86792489 3.44150972 -0.69982779 -0.51266170 0.50291479 +S 4.58867982 4.58867962 4.01509440 -2.06384563 -0.15297107 -1.38433957 +S 6.30943474 5.16226449 6.30943424 -2.20342875 -3.95522976 1.44923997 +S 1.14716997 0.57358490 1.14716990 -0.00880545 -0.84991622 -0.19431736 +S 5.16226477 2.29433965 -0.00000032 1.67450690 0.55262452 -1.15088654 +Li 2.29433987 1.72075482 4.01509462 -0.76181364 -0.19814931 -1.06719196 +Li 3.44150985 5.73584957 0.57358455 -1.07068574 -2.48638725 1.44658232 +Li 2.29433987 4.01509470 5.16226449 0.24246690 -0.77896178 -0.23478755 +Li 4.58867982 -0.00000020 5.16226457 0.41756800 -0.65775055 -2.17976451 +16 +Lattice="7.61431879 -0.19664734 0.00157249 -0.21829692 7.10291847 0.05948064 0.02913335 -0.02551465 7.27169142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.24092102050781 pbc="T T T" +Sc 3.74621146 1.28430973 7.84185556 -0.05470723 -0.04685391 -0.31974575 +Sc 6.77364288 0.02514821 0.83952840 0.03046957 -0.30819392 0.65259308 +Sc 1.27673341 6.24152480 5.77296902 0.30668598 -0.59328485 -0.42582393 +Sc 5.39412494 3.50899713 2.64915736 0.27187952 0.04772937 0.43173581 +S 3.02092560 3.19074825 1.81842100 -0.14521745 0.00363916 -0.11036572 +S 2.94150068 6.15366885 3.84143748 0.51181936 0.13926604 0.26378679 +S 0.74007191 4.14496646 4.23190606 -0.75851190 -0.09707704 0.23361263 +S -0.71191085 2.52530957 4.20957645 -0.08015151 -0.13252965 -0.36177799 +S 4.25663583 4.64523199 4.67335325 -0.33091679 0.41766196 -0.19645712 +S 6.58086236 6.47693430 5.90874493 -0.23313090 -0.06894729 -0.19572538 +S 1.62603524 -0.05199278 0.88083100 -0.02740501 0.04108305 -0.02112674 +S 5.99059909 2.29721382 0.49560661 0.40964755 0.39656863 0.07613638 +Li 1.32269677 2.05845549 2.95733286 -0.16224602 -0.11582669 -0.05176846 +Li 3.05286017 5.47160630 1.57104887 -0.03231479 -0.03901804 0.05274295 +Li 2.64036826 3.09720240 5.29079798 -0.24840099 -0.00931302 -0.11650433 +Li 4.80179832 0.14434986 4.98254236 0.54250073 0.36509618 0.08868800 +16 +Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.61882781982422 pbc="T T T" +Sc 2.79372009 4.52153145 7.40449127 -1.24505603 -0.28981695 1.85506248 +Sc 3.64278153 1.82139058 6.63874151 -0.14624107 1.06611776 -3.21772623 +Sc 4.09812920 4.09812902 4.74195809 0.74353480 1.01892233 -0.81024599 +Sc 4.09812920 3.18743363 1.89678308 0.84318382 -0.75220603 -3.31829357 +S 1.36604307 3.18743375 0.94839145 0.27732137 -0.19911961 1.97332788 +S 1.36604307 4.09812914 9.48391656 1.54544663 0.90562141 -1.83193147 +S 4.55347687 2.73208594 10.43230823 -0.27472842 1.81918907 2.32536340 +S 2.73208613 0.45534755 10.43230841 -0.58903521 -0.86911917 -0.90394032 +S 4.09812920 0.91069522 8.53552493 1.04043961 -2.09315181 1.64326310 +S 0.00000000 4.55347687 -0.00000020 -1.89262438 -1.37630463 0.25250235 +S 0.45534767 -0.00000002 3.79356668 -0.58485699 -0.53523833 1.05137193 +S 2.27673846 1.36604297 1.89678324 1.23138952 0.93796360 0.62214291 +Li 1.82139074 3.18743373 3.79356648 -1.49725425 -0.22722065 -0.78085947 +Li 1.36604307 1.36604301 8.53552503 -0.71525609 0.73057646 0.75141388 +Li 0.00000000 5.00882460 6.63874153 1.27937686 -0.05145425 0.79228401 +Li 0.91069540 1.82139070 5.69034998 -0.01563993 -0.08475932 -0.40373448 +16 +Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.61882781982422 pbc="T T T" +Sc 2.79372009 4.52153145 7.40449127 -1.24505603 -0.28981695 1.85506248 +Sc 3.64278153 1.82139058 6.63874151 -0.14624107 1.06611776 -3.21772623 +Sc 4.09812920 4.09812902 4.74195809 0.74353480 1.01892233 -0.81024599 +Sc 4.09812920 3.18743363 1.89678308 0.84318382 -0.75220603 -3.31829357 +S 1.36604307 3.18743375 0.94839145 0.27732137 -0.19911961 1.97332788 +S 1.36604307 4.09812914 9.48391656 1.54544663 0.90562141 -1.83193147 +S 4.55347687 2.73208594 10.43230823 -0.27472842 1.81918907 2.32536340 +S 2.73208613 0.45534755 10.43230841 -0.58903521 -0.86911917 -0.90394032 +S 4.09812920 0.91069522 8.53552493 1.04043961 -2.09315181 1.64326310 +S 0.00000000 4.55347687 -0.00000020 -1.89262438 -1.37630463 0.25250235 +S 0.45534767 -0.00000002 3.79356668 -0.58485699 -0.53523833 1.05137193 +S 2.27673846 1.36604297 1.89678324 1.23138952 0.93796360 0.62214291 +Li 1.82139074 3.18743373 3.79356648 -1.49725425 -0.22722065 -0.78085947 +Li 1.36604307 1.36604301 8.53552503 -0.71525609 0.73057646 0.75141388 +Li 0.00000000 5.00882460 6.63874153 1.27937686 -0.05145425 0.79228401 +Li 0.91069540 1.82139070 5.69034998 -0.01563993 -0.08475932 -0.40373448 +16 +Lattice="5.46417227 -2.4e-07 -2.4e-07 0.0 5.46417227 -2.4e-07 0.0 0.0 11.3807002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.61882781982422 pbc="T T T" +Sc 2.79372009 4.52153145 7.40449127 -1.24505603 -0.28981695 1.85506248 +Sc 3.64278153 1.82139058 6.63874151 -0.14624107 1.06611776 -3.21772623 +Sc 4.09812920 4.09812902 4.74195809 0.74353480 1.01892233 -0.81024599 +Sc 4.09812920 3.18743363 1.89678308 0.84318382 -0.75220603 -3.31829357 +S 1.36604307 3.18743375 0.94839145 0.27732137 -0.19911961 1.97332788 +S 1.36604307 4.09812914 9.48391656 1.54544663 0.90562141 -1.83193147 +S 4.55347687 2.73208594 10.43230823 -0.27472842 1.81918907 2.32536340 +S 2.73208613 0.45534755 10.43230841 -0.58903521 -0.86911917 -0.90394032 +S 4.09812920 0.91069522 8.53552493 1.04043961 -2.09315181 1.64326310 +S 0.00000000 4.55347687 -0.00000020 -1.89262438 -1.37630463 0.25250235 +S 0.45534767 -0.00000002 3.79356668 -0.58485699 -0.53523833 1.05137193 +S 2.27673846 1.36604297 1.89678324 1.23138952 0.93796360 0.62214291 +Li 1.82139074 3.18743373 3.79356648 -1.49725425 -0.22722065 -0.78085947 +Li 1.36604307 1.36604301 8.53552503 -0.71525609 0.73057646 0.75141388 +Li 0.00000000 5.00882460 6.63874153 1.27937686 -0.05145425 0.79228401 +Li 0.91069540 1.82139070 5.69034998 -0.01563993 -0.08475932 -0.40373448 +4 +Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.924534797668457 pbc="T T T" +Li 2.34460220 3.22696655 -0.61384734 0.09339652 1.67103660 3.36485529 +S 2.75770108 2.38667635 1.58972856 1.90085447 3.12485623 5.83757877 +S 0.93935255 4.08005557 2.02235724 -0.21543045 -2.45365191 0.88227379 +Sc 0.94929013 1.70628986 1.46505801 -1.77882123 -2.34224105 -10.08470821 +4 +Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.733501434326172 pbc="T T T" +Li 2.19945669 3.91645997 -0.51242010 -0.06672353 0.00304353 -0.00098780 +S 2.89098056 1.78738458 2.21284771 -0.16194047 -0.00748613 0.15312202 +S 1.00989344 3.91490646 1.53257185 0.11054069 -0.00805664 0.13015473 +Sc 0.89061527 1.78123732 1.23029702 0.11812329 0.01249916 -0.28228858 +4 +Lattice="3.16430043 -1.9e-07 -1.04631568 0.0 4.26572448 -1.9e-07 0.0 0.0 3.83721079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.733501434326172 pbc="T T T" +Li 2.19945669 3.91645997 -0.51242010 -0.06672353 0.00304353 -0.00098780 +S 2.89098056 1.78738458 2.21284771 -0.16194047 -0.00748613 0.15312202 +S 1.00989344 3.91490646 1.53257185 0.11054069 -0.00805664 0.13015473 +Sc 0.89061527 1.78123732 1.23029702 0.11812329 0.01249916 -0.28228858 +4 +Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.002674102783203 pbc="T T T" +Li 1.49052451 1.03166788 1.14515787 1.09484398 -1.86654592 -1.84566677 +S 2.77027610 3.48342363 1.99274515 -0.71933788 3.00033021 0.56193823 +S 0.81801119 2.83830982 2.00642693 3.80078626 3.68712854 1.59672701 +Sc 3.44103926 1.30658755 1.61605314 -4.17629194 -4.82091331 -0.31299829 +4 +Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.673995971679688 pbc="T T T" +Li 1.61536247 0.32492300 0.48605514 -0.05810506 0.50623649 0.09833457 +S 2.62052127 3.57331402 2.15024761 0.64457017 -1.54077995 -0.13330561 +S 0.73173058 3.41809052 2.14712400 -0.41918296 0.53233588 -0.13724658 +Sc 3.55223672 1.34366131 1.97695634 -0.16728246 0.50220853 0.17221762 +4 +Lattice="3.82337696 -1.7e-07 -1.7e-07 0.0 4.35529132 -1.9e-07 0.0 0.0 3.23210585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.673995971679688 pbc="T T T" +Li 1.61536247 0.32492300 0.48605514 -0.05810506 0.50623649 0.09833457 +S 2.62052127 3.57331402 2.15024761 0.64457017 -1.54077995 -0.13330561 +S 0.73173058 3.41809052 2.14712400 -0.41918296 0.53233588 -0.13724658 +Sc 3.55223672 1.34366131 1.97695634 -0.16728246 0.50220853 0.17221762 +4 +Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.840523719787598 pbc="T T T" +Li 1.71585377 3.05988018 2.96316230 -1.27764606 2.99824429 4.23085260 +S 3.65598253 0.39888629 2.10091177 5.80330849 -0.17622739 -4.90301132 +S 2.64910247 2.16893112 1.73343789 -6.70186567 -3.33706355 -6.82129478 +Sc 0.00000000 1.85580022 2.24124381 2.17620325 0.51504493 7.49345493 +4 +Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66517448425293 pbc="T T T" +Li 2.00482832 3.41777532 3.19623525 0.00264467 -0.00238910 -0.01196600 +S 4.08539263 0.32421537 1.92157085 0.02825789 0.00175017 0.01764193 +S 2.00559577 1.87068357 1.32571269 -0.01095328 0.00102681 0.00014505 +Sc -0.07487795 1.87082354 2.59523702 -0.01994906 -0.00038797 -0.00582111 +4 +Lattice="4.16117156 -1.4e-07 1.19442049 0.0 3.09300036 -1.4e-07 0.0 0.0 3.73540624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66517448425293 pbc="T T T" +Li 2.00482832 3.41777532 3.19623525 0.00264467 -0.00238910 -0.01196600 +S 4.08539263 0.32421537 1.92157085 0.02825789 0.00175017 0.01764193 +S 2.00559577 1.87068357 1.32571269 -0.01095328 0.00102681 0.00014505 +Sc -0.07487795 1.87082354 2.59523702 -0.01994906 -0.00038797 -0.00582111 +4 +Lattice="4.73146761 -2.1e-07 -2.1e-07 0.0 3.06960179 -1.3e-07 0.0 0.0 3.28828195" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.927970886230469 pbc="T T T" +Li 0.17403743 1.04137339 1.28319365 6.30394030 -2.69721007 -4.75887680 +S 1.94626077 2.57120642 1.37174296 -7.17673445 -2.61282802 -3.12467456 +S 3.12429414 0.73134213 1.79046800 -10.42796516 10.87261772 0.33364511 +Sc 4.25832085 2.45568161 1.97296947 11.30075836 -5.56257820 7.54990673 +4 +Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.52119255065918 pbc="T T T" +Li 2.18765731 4.51608392 3.92893746 -2.88155174 0.42033210 1.03082561 +S 2.69609903 2.82996591 2.26396724 -10.89506340 2.16324878 -10.79451656 +S 0.02141547 0.11946585 2.02202355 3.19450474 -5.15210629 2.34309196 +Sc 0.36577136 2.10378097 2.21263009 10.58210659 2.56852365 7.42059803 +4 +Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67613983154297 pbc="T T T" +Li 2.40447955 5.12392063 4.28000398 -0.15574224 -0.03655722 -0.00514328 +S 2.23784528 3.31069810 1.88124067 0.65962011 -0.38011563 0.00034410 +S 0.00921224 3.41279891 1.18853983 -0.11803278 0.33048105 0.04705071 +Sc 0.61940611 1.57018800 2.73286553 -0.38584512 0.08619170 -0.04225148 +4 +Lattice="3.65771358 1.79626492 1.15998898 0.0 3.84830895 -0.34490832 0.0 0.0 3.84835408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67613983154297 pbc="T T T" +Li 2.40447955 5.12392063 4.28000398 -0.15574224 -0.03655722 -0.00514328 +S 2.23784528 3.31069810 1.88124067 0.65962011 -0.38011563 0.00034410 +S 0.00921224 3.41279891 1.18853983 -0.11803278 0.33048105 0.04705071 +Sc 0.61940611 1.57018800 2.73286553 -0.38584512 0.08619170 -0.04225148 +4 +Lattice="3.23743793 -1.4e-07 -1.4e-07 0.0 3.23743793 -1.4e-07 0.0 0.0 4.38096902" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.5455894470214844 pbc="T T T" +Li 1.07216650 2.83193554 1.33245097 -0.29847330 5.08351088 -7.48018646 +S 2.47257133 0.59227330 2.46055990 -1.45118880 10.75104141 9.32206726 +S 2.69216766 2.45018437 1.97038975 2.67649770 -14.69651985 -12.81806469 +Sc 0.97123138 1.61871902 2.62858152 -0.92683572 -1.13802886 10.97618484 +4 +Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.532794952392578 pbc="T T T" +Sc 2.25682299 0.73061837 0.33964696 -0.87413776 0.45723128 -4.05118370 +Li 1.18205937 0.68908739 2.61635586 -0.24233139 -0.22528565 0.67974573 +S 0.06909075 2.69409865 2.07020277 1.44736183 -0.18643326 0.33905458 +S 2.40224944 -1.38693927 2.95311709 -0.33089259 -0.04551242 3.03238440 +4 +Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2469482421875 pbc="T T T" +Sc 1.73772215 0.69620824 0.15562658 -0.46724635 -0.00732042 -0.02280863 +Li 1.10666024 0.66191221 2.60372465 -0.01602972 -0.01915819 0.04223672 +S 0.44184152 2.65979928 1.38013550 0.28221196 -0.00318608 -0.11313814 +S 2.62399869 -1.29105461 3.83983584 0.20106412 0.02966477 0.09371008 +4 +Lattice="3.43178492 -1.98134221 -1.7e-07 0.0 3.96268403 -1.7e-07 0.0 0.0 4.92186119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2469482421875 pbc="T T T" +Sc 1.73772215 0.69620824 0.15562658 -0.46724635 -0.00732042 -0.02280863 +Li 1.10666024 0.66191221 2.60372465 -0.01602972 -0.01915819 0.04223672 +S 0.44184152 2.65979928 1.38013550 0.28221196 -0.00318608 -0.11313814 +S 2.62399869 -1.29105461 3.83983584 0.20106412 0.02966477 0.09371008 12 -Lattice="5.23399658 0.06832709 0.06923684 0.0 5.23444254 0.06923684 0.0 0.0 5.23490043" Properties=species:S:1:pos:R:3:forces:R:3 energy=50.72866947 stress="-1.9698060970295244 -0.034507107638603735 0.050586368692317404 -0.034507107638603735 -1.4823109750934644 -0.5547569986611054 0.050586368692317404 -0.5547569986611054 -1.0376171366986409" free_energy=50.67794232 pbc="T T T" -Li 1.92879494 4.74181409 2.51945918 -3.73451609 0.16674703 -2.90415779 -Li 4.60149808 3.85709975 3.04247173 -0.06597881 3.03782879 12.90038235 -Li 4.52788627 1.35140998 2.67562074 -0.76057314 -2.00968230 5.22185329 -S 2.09359863 2.12110785 2.14934964 -18.30994539 -29.85049792 -40.54627392 -S 1.04679932 3.15433094 3.19632973 -22.24342235 14.33346263 22.13390850 -S 1.04679932 1.06055393 3.16863499 3.28530725 -2.85574136 18.30277699 -S 3.14039795 0.56444051 3.18940605 -13.82259058 24.83428199 36.71790827 -S 3.66379761 2.66505023 2.17704438 11.38009284 -7.70124595 -29.25544707 -S 0.00000000 2.61722127 2.12857859 13.53801183 -4.23926058 -26.76219309 -Sc 2.61699829 3.17482907 3.21710078 23.84586919 35.42097718 53.99469702 -Sc 0.00000000 0.00000000 2.09396017 -8.25502889 -11.93766534 -14.73949194 -Sc 3.66379761 4.75882725 2.20473912 15.14277414 -19.19920417 -35.06396262 +Lattice="5.23399658 0.06832709 0.06923684 0.0 5.23444254 0.06923684 0.0 0.0 5.23490043" Properties=species:S:1:pos:R:3:forces:R:3 energy=17.331653594970703 pbc="T T T" +Li 1.92879494 4.74181409 2.51945918 -3.62397861 0.43708232 -1.62503600 +Li 4.60149808 3.85709975 3.04247173 0.35331985 2.50994062 8.65173817 +Li 4.52788627 1.35140998 2.67562074 -2.56893039 -1.20280695 4.46221256 +S 2.09359863 2.12110785 2.14934964 -7.03675604 -12.57365608 -16.88914299 +S 1.04679932 3.15433094 3.19632973 -12.90245628 6.72643805 11.83015347 +S 1.04679932 1.06055393 3.16863499 0.64980030 -1.07573271 7.37445736 +S 3.14039795 0.56444051 3.18940605 -6.96389723 12.70411396 16.36679649 +S 3.66379761 2.66505023 2.17704438 0.83548093 -4.43810320 -15.33976936 +S 0.00000000 2.61722127 2.12857859 9.94651413 -4.12764692 -15.58673668 +Sc 2.61699829 3.17482907 3.21710078 14.41211033 14.81523418 26.30289650 +Sc 0.00000000 0.00000000 2.09396017 17.34679985 -1.00060701 -7.30957317 +Sc 3.66379761 4.75882725 2.20473912 -10.44801044 -12.77426052 -18.23799324 12 -Lattice="5.23399658 0.06832709 0.06923684 0.0 5.23444254 0.06923684 0.0 0.0 5.23490043" Properties=species:S:1:pos:R:3:forces:R:3 energy=50.72866947 stress="-1.9698060970295244 -0.034507107638603735 0.050586368692317404 -0.034507107638603735 -1.4823109750934644 -0.5547569986611054 0.050586368692317404 -0.5547569986611054 -1.0376171366986409" free_energy=50.67794232 pbc="T T T" -Li 1.92879494 4.74181409 2.51945918 -3.73451609 0.16674703 -2.90415779 -Li 4.60149808 3.85709975 3.04247173 -0.06597881 3.03782879 12.90038235 -Li 4.52788627 1.35140998 2.67562074 -0.76057314 -2.00968230 5.22185329 -S 2.09359863 2.12110785 2.14934964 -18.30994539 -29.85049792 -40.54627392 -S 1.04679932 3.15433094 3.19632973 -22.24342235 14.33346263 22.13390850 -S 1.04679932 1.06055393 3.16863499 3.28530725 -2.85574136 18.30277699 -S 3.14039795 0.56444051 3.18940605 -13.82259058 24.83428199 36.71790827 -S 3.66379761 2.66505023 2.17704438 11.38009284 -7.70124595 -29.25544707 -S 0.00000000 2.61722127 2.12857859 13.53801183 -4.23926058 -26.76219309 -Sc 2.61699829 3.17482907 3.21710078 23.84586919 35.42097718 53.99469702 -Sc 0.00000000 0.00000000 2.09396017 -8.25502889 -11.93766534 -14.73949194 -Sc 3.66379761 4.75882725 2.20473912 15.14277414 -19.19920417 -35.06396262 +Lattice="5.23399658 0.06832709 0.06923684 0.0 5.23444254 0.06923684 0.0 0.0 5.23490043" Properties=species:S:1:pos:R:3:forces:R:3 energy=17.331653594970703 pbc="T T T" +Li 1.92879494 4.74181409 2.51945918 -3.62397861 0.43708232 -1.62503600 +Li 4.60149808 3.85709975 3.04247173 0.35331985 2.50994062 8.65173817 +Li 4.52788627 1.35140998 2.67562074 -2.56893039 -1.20280695 4.46221256 +S 2.09359863 2.12110785 2.14934964 -7.03675604 -12.57365608 -16.88914299 +S 1.04679932 3.15433094 3.19632973 -12.90245628 6.72643805 11.83015347 +S 1.04679932 1.06055393 3.16863499 0.64980030 -1.07573271 7.37445736 +S 3.14039795 0.56444051 3.18940605 -6.96389723 12.70411396 16.36679649 +S 3.66379761 2.66505023 2.17704438 0.83548093 -4.43810320 -15.33976936 +S 0.00000000 2.61722127 2.12857859 9.94651413 -4.12764692 -15.58673668 +Sc 2.61699829 3.17482907 3.21710078 14.41211033 14.81523418 26.30289650 +Sc 0.00000000 0.00000000 2.09396017 17.34679985 -1.00060701 -7.30957317 +Sc 3.66379761 4.75882725 2.20473912 -10.44801044 -12.77426052 -18.23799324 12 -Lattice="6.4588102 -3.4e-07 -1.27880024 0.0 4.94851896 -2.2e-07 0.0 0.0 4.54485769" Properties=species:S:1:pos:R:3:forces:R:3 energy=12.82788636 stress="-1.3452260007413037 -0.012205811616596523 -0.1436275845512575 -0.012205811616596523 -1.5535912961750291 0.03186272123638268 -0.1436275845512575 0.03186272123638268 -0.6251280721034973" free_energy=12.78118956 pbc="T T T" -Li 0.00683310 4.24842338 1.40249509 -1.02381539 -1.83501164 -4.65018180 -Li 4.29633441 4.52034442 2.04445164 -1.83948254 6.04574487 -6.21938445 -Li 5.91808003 1.95005523 2.11773678 3.33105544 5.52801490 1.96301372 -S 2.58352408 1.97940774 2.78394904 9.07848232 11.70382824 36.51235412 -S 1.93764306 4.45366716 2.65606913 -10.63607818 -10.24027322 19.50556378 -S 0.64588102 2.47425950 1.94582322 -8.32043913 6.84419396 -3.78273076 -S 4.52116714 2.96911163 2.71310339 22.34941606 -17.91102114 24.68842585 -S 0.00000000 0.49485190 2.72691464 -2.04257793 0.55729336 -1.60341693 -S 5.81292918 3.95881551 2.51437772 20.62753695 5.98456822 4.09699450 -Sc 4.52116714 0.98970405 2.71310329 0.53842983 -5.77231774 6.36535944 -Sc 1.93764306 0.98970389 1.74709743 -10.31681254 -11.45160182 -41.65668242 -Sc 3.22940510 3.46396345 2.00285759 -21.74571490 10.54658201 -35.21931506 +Lattice="6.4588102 -3.4e-07 -1.27880024 0.0 4.94851896 -2.2e-07 0.0 0.0 4.54485769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.19560813903808594 pbc="T T T" +Li 0.00683310 4.24842338 1.40249509 -1.07077706 -1.52952945 -3.20352554 +Li 4.29633441 4.52034442 2.04445164 2.32055950 4.31981850 -4.93954039 +Li 5.91808003 1.95005523 2.11773678 3.76337767 3.28198290 0.81686211 +S 2.58352408 1.97940774 2.78394904 8.82663059 13.57355118 23.70021629 +S 1.93764306 4.45366716 2.65606913 -5.06165361 -6.74642515 12.10717678 +S 0.64588102 2.47425950 1.94582322 -2.56854177 4.04471397 -2.55190134 +S 4.52116714 2.96911163 2.71310339 16.06469727 -9.44944668 17.25265312 +S 0.00000000 0.49485190 2.72691464 1.05663252 -0.07360172 -0.63691664 +S 5.81292918 3.95881551 2.51437772 9.80890083 0.75111318 2.20306826 +Sc 4.52116714 0.98970405 2.71310329 -1.91943264 -1.50131154 5.82281160 +Sc 1.93764306 0.98970389 1.74709743 -8.20231438 -9.36349869 -28.79031563 +Sc 3.22940510 3.46396345 2.00285759 -23.01807976 2.69263530 -21.78058434 12 -Lattice="6.4588102 -3.4e-07 -1.27880024 0.0 4.94851896 -2.2e-07 0.0 0.0 4.54485769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.10771289 stress="-0.3231140685173079 -0.02295863499221022 0.00343770047477652 -0.02295863499221022 -0.34749479445156567 0.057318598216809034 0.00343770047477652 0.057318598216809034 -0.20754653774311274" free_energy=-54.20214769 pbc="T T T" -Li -0.90932949 4.55305426 1.17622854 -0.13724720 0.11453771 0.08702044 -Li 5.02486656 3.57428420 1.32990760 -0.11158264 -0.41185939 -0.06844299 -Li 6.61261004 2.43251174 2.34670231 -0.04867421 0.12172532 0.00995185 -S 2.15700318 1.89676003 3.49404060 0.00832290 0.01167689 0.09953615 -S 2.65207938 4.50619135 3.36358668 -0.05158103 -0.04638545 -0.02882634 -S -0.02098545 2.37955878 1.28364716 0.00895627 0.01044349 0.04855202 -S 4.35239843 3.36309441 3.29102673 0.13420617 0.02969581 -0.19339624 -S -0.19088071 0.56986467 2.74384631 0.11664189 0.11270120 -0.01792446 -S 6.93180431 4.37307423 3.04393635 0.00031828 -0.02781187 0.12610042 -Sc 4.40901055 1.03968380 2.93652583 -0.04078294 -0.00700258 -0.03452063 -Sc 1.92352501 0.68707706 1.19264776 0.00909088 0.01029343 -0.00483148 -Sc 2.46850565 3.11715327 1.16588297 0.11233163 0.08198545 -0.02321874 -16 -Lattice="4.47359934 -2.58283413 -2.3e-07 0.0 5.16566774 -2.3e-07 0.0 0.0 14.54363624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.57293688 stress="-0.007904861926942931 0.015203016461342188 0.0003698199638590058 0.015203016461342188 -0.029403548253298797 0.025177979447645178 0.0003698199638590058 0.025177979447645178 -0.05701044772728718" free_energy=-76.66036202 pbc="T T T" -Sc 3.32590494 -0.22598266 2.85148412 -0.25604674 -0.00260230 -2.41798658 -Sc 4.10079941 0.21523591 -0.00000033 -0.58237601 0.60491199 0.09646092 -Sc 4.10079941 2.36759748 6.05984806 1.57946043 -0.29933661 1.31128150 -Sc 4.10079941 -2.36759796 10.90772697 1.28032333 -0.87163624 -1.21906206 -S 0.37279993 3.22854234 9.69575737 -0.05621520 0.41629752 -0.79143936 -S 4.10079941 -1.93712567 8.48378753 -0.42570294 -0.14133804 -1.55824417 -S 3.35519950 -1.07618096 4.84787849 -1.97654757 2.72456322 4.20120457 -S 0.00000000 0.00000000 3.63590906 3.07638567 -1.92293767 -0.59638439 -S 0.00000000 0.00000000 0.00000000 0.05792216 1.21869916 1.11039656 -S 0.37279993 3.22854234 12.11969665 -0.72232686 1.42716356 0.08305207 -S 1.11839983 1.50665304 13.33166645 1.65796424 -3.13904146 -0.53238558 -S 2.60959960 1.93712528 2.42393913 -2.23380814 0.84260635 -1.47296863 -Li 1.11839983 2.79806998 7.27181791 0.52033002 -0.52721729 1.41926790 -Li 2.98239957 0.43047215 7.27181787 -0.66730776 -1.05534323 1.00676006 -Li 2.60959960 -0.64570859 12.11969665 -1.06680036 1.00625619 0.29118314 -Li 1.49119977 2.15236146 4.84787849 -0.18525428 -0.28104514 -0.93113593 -16 -Lattice="4.47359934 -2.58283413 -2.3e-07 0.0 5.16566774 -2.3e-07 0.0 0.0 14.54363624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.57293688 stress="-0.007904861926942931 0.015203016461342188 0.0003698199638590058 0.015203016461342188 -0.029403548253298797 0.025177979447645178 0.0003698199638590058 0.025177979447645178 -0.05701044772728718" free_energy=-76.66036202 pbc="T T T" -Sc 3.32590494 -0.22598266 2.85148412 -0.25604674 -0.00260230 -2.41798658 -Sc 4.10079941 0.21523591 -0.00000033 -0.58237601 0.60491199 0.09646092 -Sc 4.10079941 2.36759748 6.05984806 1.57946043 -0.29933661 1.31128150 -Sc 4.10079941 -2.36759796 10.90772697 1.28032333 -0.87163624 -1.21906206 -S 0.37279993 3.22854234 9.69575737 -0.05621520 0.41629752 -0.79143936 -S 4.10079941 -1.93712567 8.48378753 -0.42570294 -0.14133804 -1.55824417 -S 3.35519950 -1.07618096 4.84787849 -1.97654757 2.72456322 4.20120457 -S 0.00000000 0.00000000 3.63590906 3.07638567 -1.92293767 -0.59638439 -S 0.00000000 0.00000000 0.00000000 0.05792216 1.21869916 1.11039656 -S 0.37279993 3.22854234 12.11969665 -0.72232686 1.42716356 0.08305207 -S 1.11839983 1.50665304 13.33166645 1.65796424 -3.13904146 -0.53238558 -S 2.60959960 1.93712528 2.42393913 -2.23380814 0.84260635 -1.47296863 -Li 1.11839983 2.79806998 7.27181791 0.52033002 -0.52721729 1.41926790 -Li 2.98239957 0.43047215 7.27181787 -0.66730776 -1.05534323 1.00676006 -Li 2.60959960 -0.64570859 12.11969665 -1.06680036 1.00625619 0.29118314 -Li 1.49119977 2.15236146 4.84787849 -0.18525428 -0.28104514 -0.93113593 -4 -Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.24569184 stress="-0.7562737601145254 -0.19377743082094037 -0.07804154678500225 -0.19377743082094037 -1.092436013075794 -0.18476497168095488 -0.07804154678500225 -0.18476497168095488 -0.3453558360586459" free_energy=-9.24638519 pbc="T T T" -Li 1.53028500 1.24745523 4.57855929 -0.12417446 -0.32514802 -0.20650432 -S 0.56311700 2.64976114 3.10823099 -12.61090029 -10.22183310 6.85492416 -S 2.82361010 2.48725487 2.75090323 17.48418972 1.51118029 1.00740805 -Sc 1.75915921 1.13643680 2.00509046 -4.74911496 9.03580083 -7.65582789 -4 -Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.97742184 stress="-0.1265153356368337 0.11196391296137431 0.12569116385523532 0.11196391296137431 -0.18698230303748545 -0.0842792524163638 0.12569116385523532 -0.0842792524163638 -0.3579635235181682" free_energy=-20.01239843 pbc="T T T" -Li 1.66697955 1.14480520 4.75004773 0.00818054 -0.00050574 0.00470766 -S -0.11759694 2.15563851 3.23624469 -0.00403495 -0.00058462 0.00442175 -S 3.45652212 3.07679831 2.20795683 0.00079928 0.00340754 -0.00883840 -Sc 1.67026654 1.14366604 2.24853470 -0.00494486 -0.00231718 -0.00029101 -4 -Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.97742184 stress="-0.1265153356368337 0.11196391296137431 0.12569116385523532 0.11196391296137431 -0.18698230303748545 -0.0842792524163638 0.12569116385523532 -0.0842792524163638 -0.3579635235181682" free_energy=-20.01239843 pbc="T T T" -Li 1.66697955 1.14480520 4.75004773 0.00818054 -0.00050574 0.00470766 -S -0.11759694 2.15563851 3.23624469 -0.00403495 -0.00058462 0.00442175 -S 3.45652212 3.07679831 2.20795683 0.00079928 0.00340754 -0.00883840 -Sc 1.67026654 1.14366604 2.24853470 -0.00494486 -0.00231718 -0.00029101 -4 -Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.35194685 stress="-0.6013216069954527 0.0992767768328679 0.053659097195584295 0.0992767768328679 -0.730323587411818 -0.15401903103341053 0.053659097195584295 -0.15401903103341053 -0.41608792195902206" free_energy=-9.36296863 pbc="T T T" -Li 3.16247800 1.81435977 2.83272289 -2.63067729 -1.98598251 -0.26105364 -S 1.95406670 3.84086514 1.58253221 6.98536805 -3.68783469 -15.41678097 -S 0.53935611 2.58516320 2.26804443 -8.81371391 14.23488379 2.48025666 -Sc 1.50348028 1.00582475 2.38416308 4.45902315 -8.56106658 13.19757794 -4 -Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.26445056 stress="-0.33102684937143734 -0.11289346112146191 -0.07280810578908181 -0.11289346112146191 -0.1895151816835199 -0.0007856909367279666 -0.07280810578908181 -0.0007856909367279666 -0.2261390052921187" free_energy=-17.30444462 pbc="T T T" -Li 2.89724212 2.10245301 2.73300377 -0.00130565 -0.00244661 0.00036581 -S 2.48733251 3.47647990 1.21297475 0.00290918 0.00056710 0.00152642 -S 0.37675626 2.93863149 2.42561916 -0.00090862 -0.00037754 0.00074036 -Sc 1.39805019 0.72864842 2.69586495 -0.00069491 0.00225704 -0.00263259 -4 -Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.26445056 stress="-0.33102684937143734 -0.11289346112146191 -0.07280810578908181 -0.11289346112146191 -0.1895151816835199 -0.0007856909367279666 -0.07280810578908181 -0.0007856909367279666 -0.2261390052921187" free_energy=-17.30444462 pbc="T T T" -Li 2.89724212 2.10245301 2.73300377 -0.00130565 -0.00244661 0.00036581 -S 2.48733251 3.47647990 1.21297475 0.00290918 0.00056710 0.00152642 -S 0.37675626 2.93863149 2.42561916 -0.00090862 -0.00037754 0.00074036 -Sc 1.39805019 0.72864842 2.69586495 -0.00069491 0.00225704 -0.00263259 -4 -Lattice="3.65942575 -0.14366576 -0.13834125 0.0 3.66224475 -0.13834125 0.0 0.0 3.66485674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.13158037 stress="-1.1678280591784804 -0.2926954652763836 -0.02854692099873637 -0.2926954652763836 -1.1172431786304593 0.03174116451943174 -0.02854692099873637 0.03174116451943174 -0.3216226542631124" free_energy=-5.13509851 pbc="T T T" -Li 3.29046927 1.64537258 -0.14691559 0.17861072 -1.63491663 0.37498175 -S 0.36794563 0.69663813 1.74294507 -6.49899451 -10.37946583 -4.71727240 -S 1.92582828 1.05611758 2.10402294 4.70100484 -3.77754744 5.63350248 -Sc 3.29348317 2.32664602 1.67345457 1.61937895 15.79192990 -1.29121183 -4 -Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.23660886 stress="-0.19760442346981474 -0.043899923420977184 0.05974514611391838 -0.043899923420977184 -0.03365391857551689 -0.008439825019571275 0.05974514611391838 -0.008439825019571275 -0.046775413001957096" free_energy=-17.2758229 pbc="T T T" -Sc 1.55931762 2.15772324 0.67045763 1.21516575 -0.16542794 0.84941408 -Li 2.01165751 2.37723441 4.20451490 1.92288912 2.88942791 3.97977933 -S 0.49200429 1.48650965 3.94678587 -1.14663246 -3.97343202 -1.66001917 -S 0.88776918 3.35941918 2.80181624 -1.99142242 1.24943206 -3.16917424 -4 -Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.55072703 stress="-0.04302427571660644 0.010177618596043367 0.04602141124939327 0.010177618596043367 0.0016439028043517935 -0.03835934495743205 0.04602141124939327 -0.03835934495743205 -0.004805259482662899" free_energy=-22.61059838 pbc="T T T" -Sc 2.11084103 2.33764096 0.80517300 -0.00638226 -0.00278251 -0.00549396 -Li 1.73876880 2.71495935 4.29518175 0.00668747 0.00019966 -0.00111708 -S 0.38920357 0.54667698 4.46231524 -0.00538478 0.00607778 0.00229245 -S 0.71193522 3.78160920 2.06090465 0.00507957 -0.00349493 0.00431858 -4 -Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.55072703 stress="-0.04302427571660644 0.010177618596043367 0.04602141124939327 0.010177618596043367 0.0016439028043517935 -0.03835934495743205 0.04602141124939327 -0.03835934495743205 -0.004805259482662899" free_energy=-22.61059838 pbc="T T T" -Sc 2.11084103 2.33764096 0.80517300 -0.00638226 -0.00278251 -0.00549396 -Li 1.73876880 2.71495935 4.29518175 0.00668747 0.00019966 -0.00111708 -S 0.38920357 0.54667698 4.46231524 -0.00538478 0.00607778 0.00229245 -S 0.71193522 3.78160920 2.06090465 0.00507957 -0.00349493 0.00431858 -4 -Lattice="2.79174337 1.13608913 -0.21983787 0.0 4.25027276 -1.23411675 0.0 0.0 5.77357614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.92414906 stress="-0.39967416810779616 0.0013870582064106974 0.08708798188574841 0.0013870582064106974 -0.26509328125629833 0.018137907121307063 0.08708798188574841 0.018137907121307063 -0.22625490472392243" free_energy=-15.9500604 pbc="T T T" -Sc 2.25387004 1.19746351 4.48368700 -2.50150361 1.77749087 7.49012469 -Li 1.40778671 1.58135245 2.30791044 3.63629269 -1.26848864 -5.11576725 -S 2.77369927 2.95327349 3.10826986 -2.37147599 1.88422782 4.11624603 -S 1.11669735 3.85465386 2.22994380 1.23668691 -2.39323005 -6.49060347 -4 -Lattice="2.79174337 1.13608913 -0.21983787 0.0 4.25027276 -1.23411675 0.0 0.0 5.77357614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.85607631 stress="-0.1291669903950205 -0.039757604020082334 0.009234807665968908 -0.039757604020082334 -0.10349155841957472 0.049737425041322884 0.009234807665968908 0.049737425041322884 -0.07544742640149253" free_energy=-18.90613251 pbc="T T T" -Sc 1.98651801 1.58085776 4.91420180 -0.00140835 -0.00446106 0.00217608 -Li 1.79044187 1.06279893 1.85258040 0.00471997 -0.00727680 -0.00116894 -S 2.69986059 2.94266001 3.07540081 0.00078463 0.00709365 0.00101379 -S 1.07523290 4.00042665 2.28762807 -0.00409625 0.00464421 -0.00202093 -4 -Lattice="3.43735502 1.2722492 -0.09857493 0.61649981 3.57301657 -0.56360625 -0.19417351 0.98160388 6.12733905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.98881138 stress="-2.2918759095152067e-06 8.705525857090325e-06 -4.05590115074534e-06 8.705525857090325e-06 6.9254100053336645e-06 4.184095506681856e-06 -4.05590115074534e-06 4.184095506681856e-06 -3.8456559158399625e-06" free_energy=-24.98884489 pbc="T T T" -Sc 2.22971134 2.22991546 5.43642620 0.00013534 -0.00015092 0.00003244 -Li 2.32749250 1.73832620 2.37290790 -0.00030507 0.00033026 -0.00008658 -S 0.18985633 2.33681099 3.86102084 -0.00049605 0.00041914 0.00031235 -S 1.64306078 3.44198800 0.41949496 0.00066578 -0.00059848 -0.00025822 -4 -Lattice="3.43735502 1.2722492 -0.09857493 0.61649981 3.57301657 -0.56360625 -0.19417351 0.98160388 6.12733905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.06899748 free_energy=-30.06899748 pbc="T T T" -Sc 2.22971134 2.22991546 5.43642620 0.00016721 -0.00012512 0.00003052 -Li 2.32749250 1.73832620 2.37290790 -0.00015800 0.00008592 0.00002071 -S 0.18985633 2.33681099 3.86102084 -0.00367974 0.01615808 0.10054450 -S 1.64306078 3.44198800 0.41949496 0.00367053 -0.01611888 -0.10059573 -4 -Lattice="3.63061116 -2.09613461 -1.8e-07 0.0 4.1922688 -1.8e-07 0.0 0.0 5.36152071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.82974012 stress="-0.0030108888916324903 -0.031641123127041454 0.0025468613241669395 -0.031641123127041454 -0.22868002837106435 0.0008154084968158337 0.0025468613241669395 0.0008154084968158337 -0.04154213788038318" free_energy=-18.82975951 pbc="T T T" -Na 2.51374190 1.05077281 3.60810606 -0.24634848 -0.41833264 1.76368542 -S 0.92068592 2.51536125 0.53615206 0.39446113 -0.33778353 -0.46066982 -S 2.54142781 -1.04806735 3.21691228 1.01345512 -0.28127853 -1.85827328 -Sc 3.50322975 -1.67690779 1.07230417 -1.16156777 1.03739470 0.55525768 -4 -Lattice="3.63061116 -2.09613461 -1.8e-07 0.0 4.1922688 -1.8e-07 0.0 0.0 5.36152071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.8618955 stress="-0.010925769302050723 -0.017895232658983514 0.026577085096110273 -0.017895232658983514 -0.06490141595505174 -0.03880657784093413 0.026577085096110273 -0.03880657784093413 -0.11330319205966036" free_energy=-19.8619813 pbc="T T T" -Na 2.36996813 1.00076641 4.13240211 -0.00238514 -0.00283452 0.00461087 -S 0.98487233 2.50672112 0.28054868 -0.00045888 0.00491593 -0.00213841 -S 2.48019716 -1.02000826 2.90719010 -0.00324783 -0.00481795 -0.00230844 -Sc 3.64404776 -1.64632031 1.11333368 0.00609185 0.00273654 -0.00016401 -4 -Lattice="3.2484236 -1.84898377 -0.58362192 0.03215049 3.73326872 0.61149071 -0.50948411 0.78602241 6.8590585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.61505572 stress="-1.594249951496983e-06 4.732599328664477e-06 2.6906209615313842e-06 4.732599328664477e-06 6.551019321926683e-06 1.660497329359108e-06 2.6906209615313842e-06 1.660497329359108e-06 -6.2491674575807176e-06" free_energy=-22.61505833 pbc="T T T" -Na 1.33938087 1.50023155 5.26802938 -0.00076900 0.00028141 0.00004664 -S 0.93811505 2.26609058 0.65487133 0.00045358 0.00008863 -0.00051952 -S 2.24901146 -0.05131931 3.02230707 0.00037602 0.00043700 0.00013575 -Sc -0.04666945 0.16551217 1.82465224 -0.00006059 -0.00080704 0.00033713 -4 -Lattice="3.74293524 -2.16098496 -1.9e-07 0.0 4.32196949 -1.9e-07 0.0 0.0 4.19434458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.11516746 stress="-0.475988041935857 0.014129465856702134 0.01667652184105569 0.014129465856702134 -0.3728163797395489 0.04897749759375343 0.01667652184105569 0.04897749759375343 -0.0454068664500138" free_energy=-15.12884148 pbc="T T T" -Sc 3.45722352 1.79635978 2.52310189 -4.82971116 -0.78577055 3.12481973 -Li 1.85265930 0.30024115 2.38126684 -1.61277600 1.83051155 0.35296256 -S 1.26775039 2.66569387 2.51977377 4.75290248 -4.24832455 1.76812211 -S 3.36864172 -0.64829523 1.67773828 1.68958468 3.20358356 -5.24590441 -4 -Lattice="3.74293524 -2.16098496 -1.9e-07 0.0 4.32196949 -1.9e-07 0.0 0.0 4.19434458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.87311515 stress="-0.20989984125600342 -0.09181196509193253 0.0402639588185907 -0.09181196509193253 -0.0016062056059181762 0.021386066170963818 0.0402639588185907 0.021386066170963818 -0.09985439744471898" free_energy=-19.89345722 pbc="T T T" -Sc 3.31162577 1.93906908 2.41226026 0.00028230 0.00049908 0.00488130 -Li 1.77980040 0.08327904 2.19823702 -0.00297405 0.00563372 -0.00640191 -S 1.37679127 2.54701295 3.38975302 -0.00252576 -0.00098387 -0.00276126 -S 3.47805748 -0.45536150 1.10163048 0.00521750 -0.00514893 0.00428187 -4 -Lattice="4.1745366 -1.18385536 0.01676391 0.93585182 4.2359637 0.00868142 -0.01798076 -0.00430217 4.10824454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.73824529 stress="-5.777134605408418e-06 -1.116556050547508e-06 -3.5966821168084795e-06 -1.116556050547508e-06 -3.848046413835175e-06 3.2402669796840417e-06 -3.5966821168084795e-06 3.2402669796840417e-06 -1.2836743298457698e-05" free_energy=-23.73824533 pbc="T T T" -Sc 4.57474203 2.38924769 2.25166770 -0.00028554 0.00001769 0.00062540 -Li 2.01944201 0.86334119 2.23816025 0.00031561 -0.00035226 -0.00071760 -S 2.48262601 2.98001526 3.36692332 -0.00027192 0.00006045 0.00014951 -S 4.11162088 0.27249042 1.12263612 0.00024186 0.00027413 -0.00005731 -4 -Lattice="3.44138018 -1.23310005 -1.3023049 0.0 3.51176339 -1.50516124 0.0 0.0 5.76407359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.82671713 stress="-0.18469535519264021 -0.05422667142441429 -0.042328666408911315 -0.05422667142441429 0.000978063841187215 -0.0314528977366039 -0.042328666408911315 -0.0314528977366039 -0.018633725846712842" free_energy=-19.8512045 pbc="T T T" -Sc 0.79808074 2.99620995 -0.90023696 1.51508777 0.92117913 -0.04513022 -Li 2.71150574 -0.13737541 2.92702402 2.10135824 -0.79140039 -1.28563624 -S 0.99719814 0.10197799 3.58099623 -4.57917739 -0.11900372 -0.16241643 -S 2.75310414 0.63530371 -0.70960861 0.96273138 -0.01077502 1.49318289 -4 -Lattice="3.44138018 -1.23310005 -1.3023049 0.0 3.51176339 -1.50516124 0.0 0.0 5.76407359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.53407039 stress="-0.12631709047716996 -0.04324489633072044 -0.060621303749584715 -0.04324489633072044 -0.043569942185989495 -0.042974529509499634 -0.060621303749584715 -0.042974529509499634 -0.0032543703249124332" free_energy=-20.58674499 pbc="T T T" -Sc 1.15136763 3.04799290 -0.93521795 0.03881968 0.08994480 -0.05909704 -Li 2.77260545 -0.36294603 3.23726946 -0.02242049 0.04481623 0.01192828 -S 0.74550832 -0.10751972 3.39186208 -0.09944547 0.15694616 -0.03466516 -S 2.59040739 1.01858911 -0.79573895 0.08304629 -0.29170718 0.08183392 -4 -Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.80420899 stress="-0.5726734201762733 0.3669303499113948 -0.007321172801874404 0.3669303499113948 -0.9791145415021151 -0.024365553393550055 -0.007321172801874404 -0.024365553393550055 -0.191401086452553" free_energy=-9.82261588 pbc="T T T" -Li 2.88515850 1.85318664 0.59176374 0.25285075 1.43588877 -2.59270836 -S 1.92074476 2.30225763 2.36969264 -15.44266599 29.16532413 3.09910197 -S 2.61877885 0.96034137 2.30670973 16.99521715 -27.29135313 3.03694072 -Sc 0.76488764 0.37843810 1.52233454 -1.80540191 -3.30985977 -3.54333433 -4 -Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.61934887 stress="-0.19018161460741745 5.323320718374573e-07 2.6443439162684355e-05 5.323320718374573e-07 -0.18895904277321984 -3.133824283051229e-05 2.6443439162684355e-05 -3.133824283051229e-05 0.07638637047324465" free_energy=-20.64986829 pbc="T T T" -Li 3.00385075 2.31987626 0.36825495 -0.00200150 -0.00177423 0.00220837 -S 1.09067837 2.31940840 2.73650590 0.00309286 0.00142896 0.00112937 -S 3.00342256 0.42833676 2.74317099 -0.00062281 -0.00403695 -0.00647544 -Sc 1.09161804 0.42660228 0.94256881 -0.00046855 0.00438223 0.00313770 -4 -Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.61934887 stress="-0.19018161460741745 5.323320718374573e-07 2.6443439162684355e-05 5.323320718374573e-07 -0.18895904277321984 -3.133824283051229e-05 2.6443439162684355e-05 -3.133824283051229e-05 0.07638637047324465" free_energy=-20.64986829 pbc="T T T" -Li 3.00385075 2.31987626 0.36825495 -0.00200150 -0.00177423 0.00220837 -S 1.09067837 2.31940840 2.73650590 0.00309286 0.00142896 0.00112937 -S 3.00342256 0.42833676 2.74317099 -0.00062281 -0.00403695 -0.00647544 -Sc 1.09161804 0.42660228 0.94256881 -0.00046855 0.00438223 0.00313770 -4 -Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.95546399 stress="-0.3758426417802339 -0.3489033436468929 -0.08795348182002383 -0.3489033436468929 -1.199624310077812 -0.5441837622400538 -0.08795348182002383 -0.5441837622400538 -0.49875518440095323" free_energy=-7.97302103 pbc="T T T" -Li 2.36390471 1.71283903 4.00260722 -0.84254420 -0.53011248 0.21038212 -S 0.22838837 1.93369882 2.15029205 8.08164592 30.01581680 22.08915199 -S 3.38584702 1.51680186 2.29839477 -10.59214868 -31.67443004 -21.68255597 -Sc 1.78428662 3.28795261 1.63339179 3.35304696 2.18872572 -0.61697814 -4 -Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.44207068 stress="-0.1380149392890205 0.008398480152132801 0.027918853688967776 0.008398480152132801 -0.7842524236701183 -0.13424143925069065 0.027918853688967776 -0.13424143925069065 -0.31673548051563233" free_energy=-14.49410357 pbc="T T T" -Li 3.08779478 1.54832039 4.34927560 -0.00640593 0.00255632 -0.00259528 -S -0.25294993 2.30002767 2.15303418 0.00607186 0.00404467 -0.00544415 -S 3.28405942 1.27248216 2.44285834 -0.00503643 -0.00005454 0.00831708 -Sc 1.64352246 3.33046205 1.13951771 0.00537050 -0.00654645 -0.00027765 -4 -Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.44207068 stress="-0.1380149392890205 0.008398480152132801 0.027918853688967776 0.008398480152132801 -0.7842524236701183 -0.13424143925069065 0.027918853688967776 -0.13424143925069065 -0.31673548051563233" free_energy=-14.49410357 pbc="T T T" -Li 3.08779478 1.54832039 4.34927560 -0.00640593 0.00255632 -0.00259528 -S -0.25294993 2.30002767 2.15303418 0.00607186 0.00404467 -0.00544415 -S 3.28405942 1.27248216 2.44285834 -0.00503643 -0.00005454 0.00831708 -Sc 1.64352246 3.33046205 1.13951771 0.00537050 -0.00654645 -0.00027765 -4 -Lattice="4.13461297 -1.8e-07 -1.8e-07 0.0 3.00244547 -1.3e-07 0.0 0.0 3.72080402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.84848198 stress="-1.7904248374112839 0.7625827354039992 -0.17246090700788738 0.7625827354039992 -1.0319597003633922 -0.0431665705092281 -0.17246090700788738 -0.0431665705092281 -0.37084099627126454" free_energy=-3.86820956 pbc="T T T" -Li 2.31702553 1.76906785 3.47418549 1.75651205 1.30507567 3.86516036 -S 0.14298434 2.00689490 1.63445594 -13.83986658 5.38965985 -3.61496561 -S 1.52932326 1.39841101 1.95082084 7.47645035 -1.64792570 5.23556626 -Sc 2.89422908 0.30024466 1.48832177 4.60690419 -5.04680982 -5.48576101 -4 -Lattice="3.30325442 -1.4e-07 -1.4e-07 0.0 3.30325442 -1.4e-07 0.0 0.0 4.52728242" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.19897887 stress="-1.434460321785517 -0.4126706254144837 0.011915171387576399 -0.4126706254144837 -1.6153049158698596 -0.0410593135026228 0.011915171387576399 -0.0410593135026228 -0.48940151954562844" free_energy=2.18077914 pbc="T T T" -Li 0.85960230 2.20772745 3.42443167 1.67076099 0.43018364 5.92434694 -S 0.69681802 0.62711774 1.83703891 17.78856623 24.97520568 -18.37190409 -S 3.21483079 2.70487714 1.99919252 -19.16335929 -33.02154812 -5.92400604 -Sc 2.31227809 0.99097643 2.71636958 -0.29596792 7.61615880 18.37156320 -4 -Lattice="3.72689679 -2.92027274 -1.9540038 0.0 4.73473891 -1.9540038 0.0 0.0 5.12209755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34792323 stress="-0.05812875756700094 0.004235389801538664 0.020314573572886328 0.004235389801538664 -0.06777557947748579 -0.00010411956324559547 0.020314573572886328 -0.00010411956324559547 -0.08148080663217726" free_energy=-18.34912015 pbc="T T T" -Sc 0.45558030 4.15538884 1.92558027 -0.76714794 0.99450775 3.89719761 -S 1.86344840 0.90723308 0.09483522 0.13604760 0.57121605 -0.23336490 -S 0.74537936 3.67721047 -0.10056516 0.41878217 -1.16516427 -3.52479033 -Na 3.09065558 -1.61257829 -0.41737454 0.21231817 -0.40055953 -0.13904238 -4 -Lattice="3.72689679 -2.92027274 -1.9540038 0.0 4.73473891 -1.9540038 0.0 0.0 5.12209755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78819913 stress="-0.05241694139692692 0.015800702170625507 0.013116587589142782 0.015800702170625507 -0.06778618576132453 0.008962487327289803 0.013116587589142782 0.008962487327289803 0.03141494464877914" free_energy=-18.799149 pbc="T T T" -Sc 0.43277892 4.10196612 2.15426344 -0.00063191 -0.00035390 -0.00324804 -S 1.84334346 1.07997444 -0.05439998 0.00247716 0.00188639 -0.00062902 -S 0.70759656 3.65224752 -0.16673095 0.00047952 0.00151667 -0.00419498 -Na 3.17134468 -1.70693398 -0.43065672 -0.00232477 -0.00304916 0.00807203 -4 -Lattice="4.50072005 -5.34103937 -1.41992267 -1.49669857 6.60496883 -1.29271477 0.34748613 0.27112039 3.82923034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.69487818 stress="-5.396533620421183e-07 9.7775112909699e-07 2.916644731506995e-06 9.7775112909699e-07 -1.6915675617877548e-06 -9.937106679318736e-07 2.916644731506995e-06 -9.937106679318736e-07 -1.6405744322292887e-05" free_energy=-21.69487912 pbc="T T T" -Sc -0.56216593 5.97542194 2.01867338 -0.00057180 -0.00030930 0.00058001 -S 1.61332788 1.25232118 0.10398434 -0.00050644 -0.00018121 -0.00083474 -S -0.01207941 4.49226030 0.13913134 0.00032312 0.00030092 0.00060560 -Na 3.27183524 -3.35898444 -0.64683117 0.00075512 0.00018959 -0.00035087 -4 -Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.47437439 stress="-1.0572244539645201 -0.03855971575665124 -0.08435850624415754 -0.03855971575665124 -0.8164659959879002 -0.01691015738731219 -0.08435850624415754 -0.01691015738731219 -0.2612444041787381" free_energy=-8.49154281 pbc="T T T" -Li 0.82071696 1.34570594 0.65184242 1.84337012 1.64571939 -2.70335593 -S 3.14385110 2.33279874 2.03050255 -1.37036958 -8.86354050 -0.04511902 -S 2.63463207 0.33327871 1.81125724 -6.95541100 9.05440453 -6.66576959 -Sc 0.73523623 0.03775939 2.25170926 6.48241046 -1.83658343 9.41424454 -4 -Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.13402899 stress="-0.14229246898270556 0.04213534005151799 -0.022071477458173634 0.04213534005151799 -0.783451216029628 -0.03359083854508333 -0.022071477458173634 -0.03359083854508333 -0.11152718709050832" free_energy=-15.1781393 pbc="T T T" -Li 0.89416518 1.31746545 0.68799044 0.00030166 0.00260299 -0.00020478 -S 3.04712757 2.49951732 1.66460490 0.00061513 -0.00153211 -0.00111625 -S 2.55903424 0.65236331 1.53650252 -0.00194712 0.00046920 -0.00229722 -Sc 0.83410932 -0.41980331 2.85621357 0.00103033 -0.00154009 0.00361825 -4 -Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.13402899 stress="-0.14229246898270556 0.04213534005151799 -0.022071477458173634 0.04213534005151799 -0.783451216029628 -0.03359083854508333 -0.022071477458173634 -0.03359083854508333 -0.11152718709050832" free_energy=-15.1781393 pbc="T T T" -Li 0.89416518 1.31746545 0.68799044 0.00030166 0.00260299 -0.00020478 -S 3.04712757 2.49951732 1.66460490 0.00061513 -0.00153211 -0.00111625 -S 2.55903424 0.65236331 1.53650252 -0.00194712 0.00046920 -0.00229722 -Sc 0.83410932 -0.41980331 2.85621357 0.00103033 -0.00154009 0.00361825 -4 -Lattice="2.70874333 -1.5638939 -1.4e-07 0.0 3.12778749 -1.4e-07 0.0 0.0 5.53491128" Properties=species:S:1:pos:R:3:forces:R:3 energy=46.9912613 stress="-2.1244243386665205 0.11054700601707844 0.5026924565331918 0.11054700601707844 -1.814790537586404 -0.3635779810962025 0.5026924565331918 -0.3635779810962025 -0.6657181512469115" free_energy=46.97965123 pbc="T T T" -Li 2.13590550 1.47732541 4.37504205 0.73385737 -1.89176985 7.84666670 -S 0.58928958 0.38298527 2.18170560 48.98918911 28.06990556 -14.16600333 -S 1.79868789 -1.00152143 2.79063343 -41.03158730 38.16206935 27.42565223 -Sc 2.43786900 1.09472576 2.21396488 -8.69145918 -64.34020506 -21.10631560 -4 -Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58125881 stress="-0.11559154170376472 0.009044517996252114 0.02920864417971165 0.009044517996252114 -0.18603161239562638 -0.027847712637150975 0.02920864417971165 -0.027847712637150975 -0.004489868561687104" free_energy=-18.61932363 pbc="T T T" -Sc 1.03222761 0.72701164 0.83927036 1.45996195 1.48557560 -2.84509957 -Li 2.55613588 3.34615910 1.83898553 0.77196015 -2.73566244 -0.05213762 -S 3.44022689 0.74926929 2.50825594 -4.87034081 0.63793314 2.17468875 -S 0.41377526 2.52439389 2.34050800 2.63841870 0.61215370 0.72254844 -4 -Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50397092 stress="-0.08777697767789074 -0.0006713869220379028 -0.021132536694421354 -0.0006713869220379028 -0.08784852527664597 -0.022870536552770052 -0.021132536694421354 -0.022870536552770052 0.07059590621383757" free_energy=-21.55727683 pbc="T T T" -Sc 0.91679118 0.81274420 0.86655300 -0.00196995 -0.00015460 -0.00024361 -Li 2.92123408 2.98703940 1.69028092 -0.00053742 -0.00098136 0.00170860 -S 2.84204565 0.81464496 2.48535102 0.00092343 0.00086757 0.00048969 -S 0.76229473 2.73240537 2.48483485 0.00158394 0.00026838 -0.00195467 -4 -Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50397092 stress="-0.08777697767789074 -0.0006713869220379028 -0.021132536694421354 -0.0006713869220379028 -0.08784852527664597 -0.022870536552770052 -0.021132536694421354 -0.022870536552770052 0.07059590621383757" free_energy=-21.55727683 pbc="T T T" -Sc 0.91679118 0.81274420 0.86655300 -0.00196995 -0.00015460 -0.00024361 -Li 2.92123408 2.98703940 1.69028092 -0.00053742 -0.00098136 0.00170860 -S 2.84204565 0.81464496 2.48535102 0.00092343 0.00086757 0.00048969 -S 0.76229473 2.73240537 2.48483485 0.00158394 0.00026838 -0.00195467 -16 -Lattice="8.78500268 -3.8e-07 -3.8e-07 0.0 8.78500268 -3.8e-07 0.0 0.0 4.62025929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.20108165 stress="-0.04111273026634842 -0.0001301584090622127 -0.005240315787286765 -0.0001301584090622127 0.0095217805465059 0.010084010539320435 -0.005240315787286765 0.010084010539320435 -0.06602753336718768" free_energy=-70.33561738 pbc="T T T" -Sc 2.21095325 7.14241625 1.96568933 -0.21713199 -0.88737827 1.49215452 -Sc 8.05291915 6.58875166 1.92510742 0.25383552 0.12671494 0.15108033 -Sc 5.12458487 6.58875179 1.54008591 0.70948578 -0.49670780 -1.74469199 -Sc 5.85666848 2.19625042 3.46519412 1.33853892 -0.62517031 3.20915508 -S 1.46416714 3.66041775 -0.00000022 -0.26514972 -0.46379018 1.57125708 -S 2.92833420 2.19625054 3.46519425 0.17323789 -0.53696236 -0.08814958 -S 0.73208353 2.19625064 1.54008629 -0.05963119 -0.09116504 -0.03925308 -S 7.32083554 2.19625035 1.15506441 -0.46374105 0.88233055 -0.37469672 -S 8.05291915 1.46416679 3.46519406 1.21433834 -1.55450977 0.47954594 -S 0.73208353 5.12458484 3.08017262 0.29623179 1.65044036 -1.20657122 -S 4.39250134 5.85666829 3.46519402 -0.87054108 -0.26173165 2.96443250 -S 4.39250134 2.19625048 1.92510777 -2.45202067 -0.20609797 -4.17199299 -Li 0.73208353 7.32083551 4.23523735 -0.30887195 0.20324393 -0.15631876 -Li 6.58875201 7.32083525 4.23523710 -0.14626454 0.74234762 -0.89297845 -Li 3.66041781 8.05291899 -0.00000051 0.04436116 1.10990108 -1.43537204 -Li 7.32083554 4.39250102 4.23523719 0.75332278 0.40853485 0.24239938 -16 -Lattice="8.78500268 -3.8e-07 -3.8e-07 0.0 8.78500268 -3.8e-07 0.0 0.0 4.62025929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.20108165 stress="-0.04111273026634842 -0.0001301584090622127 -0.005240315787286765 -0.0001301584090622127 0.0095217805465059 0.010084010539320435 -0.005240315787286765 0.010084010539320435 -0.06602753336718768" free_energy=-70.33561738 pbc="T T T" -Sc 2.21095325 7.14241625 1.96568933 -0.21713199 -0.88737827 1.49215452 -Sc 8.05291915 6.58875166 1.92510742 0.25383552 0.12671494 0.15108033 -Sc 5.12458487 6.58875179 1.54008591 0.70948578 -0.49670780 -1.74469199 -Sc 5.85666848 2.19625042 3.46519412 1.33853892 -0.62517031 3.20915508 -S 1.46416714 3.66041775 -0.00000022 -0.26514972 -0.46379018 1.57125708 -S 2.92833420 2.19625054 3.46519425 0.17323789 -0.53696236 -0.08814958 -S 0.73208353 2.19625064 1.54008629 -0.05963119 -0.09116504 -0.03925308 -S 7.32083554 2.19625035 1.15506441 -0.46374105 0.88233055 -0.37469672 -S 8.05291915 1.46416679 3.46519406 1.21433834 -1.55450977 0.47954594 -S 0.73208353 5.12458484 3.08017262 0.29623179 1.65044036 -1.20657122 -S 4.39250134 5.85666829 3.46519402 -0.87054108 -0.26173165 2.96443250 -S 4.39250134 2.19625048 1.92510777 -2.45202067 -0.20609797 -4.17199299 -Li 0.73208353 7.32083551 4.23523735 -0.30887195 0.20324393 -0.15631876 -Li 6.58875201 7.32083525 4.23523710 -0.14626454 0.74234762 -0.89297845 -Li 3.66041781 8.05291899 -0.00000051 0.04436116 1.10990108 -1.43537204 -Li 7.32083554 4.39250102 4.23523719 0.75332278 0.40853485 0.24239938 -16 -Lattice="7.27797023 -3.2e-07 -3.2e-07 0.0 7.27797023 -3.2e-07 0.0 0.0 7.27797023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.55687864 stress="-0.001622118295985561 -0.010075042901287603 0.0036544471152477826 -0.010075042901287603 -0.024030045214850262 0.002093361104174215 0.0036544471152477826 0.002093361104174215 -0.015006964798921127" free_energy=-66.67670957 pbc="T T T" -Sc 4.33873684 4.41457208 1.42136711 -0.89886886 -0.18234179 -2.85635110 -Sc 5.45847767 1.81949232 2.42598973 1.94821369 -0.43832150 -0.88167356 -Sc 2.42599005 6.06497506 3.03248725 -2.73068348 0.70451939 -0.13441564 -Sc 3.03248762 3.03248749 3.63898485 0.03600009 0.15347115 -1.30242811 -S 0.00000000 0.00000000 3.63898512 -0.33748976 -0.38777689 -1.70344423 -S 6.67147274 4.24548232 1.21299458 0.08963305 -2.86506290 3.04024331 -S 6.06497517 6.06497490 -0.00000053 -0.44355953 1.29438701 -0.77267664 -S 0.00000000 1.21299506 6.06497511 -0.27015164 -0.33703047 0.84466218 -S 0.60649749 4.85198015 6.67147250 0.32824512 0.80697315 -1.14512951 -S 1.81949256 2.42598997 5.45847749 -0.12997522 0.84296817 -0.75977286 -S 1.81949256 1.21299498 -0.00000013 0.61825187 -0.98505390 1.67974573 -S 3.63898512 -0.00000016 6.67147258 -0.41560108 -0.02770581 0.18513864 -Li 3.63898512 0.60649733 4.24548242 0.46675570 0.22480750 2.21914752 -Li 4.85198018 6.67147252 2.42598955 1.66355483 -0.03942125 -0.11613531 -Li 0.60649749 4.24548258 4.24548240 -0.39944240 0.13667817 0.55344940 -Li 5.45847767 4.24548237 3.63898469 0.47511763 1.09890996 1.14964018 -16 -Lattice="6.80342804 0.22687416 0.4617936 0.19975127 8.10556529 -0.41988631 0.4895188 -0.42515776 8.034101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.89878606 stress="-2.616810122910514e-05 0.00015826814391623408 0.000392510801765408 0.00015826814391623408 0.000135493170466815 0.0003779058763806423 0.000392510801765408 0.0003779058763806423 -8.134898381860099e-05" free_energy=-75.16396371 pbc="T T T" -Sc 4.37323364 4.79409787 1.03701361 -0.01102203 0.01791645 -0.10727869 -Sc 5.64381914 2.07254484 3.19012075 -0.04246820 -0.07591537 -0.01226999 -Sc 2.60758218 6.96842100 3.12854414 0.00209149 0.06185926 -0.00675925 -Sc 3.09124735 3.90649370 3.91467641 0.00775984 -0.02964779 -0.10787898 -S 0.34172682 0.03891973 3.27933019 -0.10106586 -0.10390104 0.05565006 -S 6.43775079 3.72620034 1.72271606 -0.07161352 0.00374369 0.06899264 -S 5.30169359 6.90227596 0.16038631 0.00674915 0.01856690 -0.08098752 -S 0.79067224 0.93152395 6.26010197 -0.06498926 -0.07870612 0.00847737 -S 0.96503927 5.61208338 7.52657223 0.03086262 -0.01724721 0.07551493 -S 1.80747520 2.70625765 5.46440597 0.05233134 0.06652034 -0.09424469 -S 1.19856697 1.02384121 -0.02027020 0.00800906 0.04600088 0.00522857 -S 3.28710040 -0.62880843 7.58637375 0.04160998 0.08520212 0.00881052 -Li 4.31340880 0.46066502 5.80368274 0.09863571 0.11907539 0.08142612 -Li 5.67441944 7.22610604 2.36527394 -0.06348273 -0.06116699 -0.06638937 -Li 0.31686331 4.53428952 5.70961871 0.01278565 -0.11854035 0.10296054 -Li 6.08192458 5.02362679 3.60826191 0.09380676 0.06623985 0.06874773 -16 -Lattice="6.80342804 0.22687416 0.4617936 0.19975127 8.10556529 -0.41988631 0.4895188 -0.42515776 8.034101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.89878606 stress="-2.616810122910514e-05 0.00015826814391623408 0.000392510801765408 0.00015826814391623408 0.000135493170466815 0.0003779058763806423 0.000392510801765408 0.0003779058763806423 -8.134898381860099e-05" free_energy=-75.16396371 pbc="T T T" -Sc 4.37323364 4.79409787 1.03701361 -0.01102203 0.01791645 -0.10727869 -Sc 5.64381914 2.07254484 3.19012075 -0.04246820 -0.07591537 -0.01226999 -Sc 2.60758218 6.96842100 3.12854414 0.00209149 0.06185926 -0.00675925 -Sc 3.09124735 3.90649370 3.91467641 0.00775984 -0.02964779 -0.10787898 -S 0.34172682 0.03891973 3.27933019 -0.10106586 -0.10390104 0.05565006 -S 6.43775079 3.72620034 1.72271606 -0.07161352 0.00374369 0.06899264 -S 5.30169359 6.90227596 0.16038631 0.00674915 0.01856690 -0.08098752 -S 0.79067224 0.93152395 6.26010197 -0.06498926 -0.07870612 0.00847737 -S 0.96503927 5.61208338 7.52657223 0.03086262 -0.01724721 0.07551493 -S 1.80747520 2.70625765 5.46440597 0.05233134 0.06652034 -0.09424469 -S 1.19856697 1.02384121 -0.02027020 0.00800906 0.04600088 0.00522857 -S 3.28710040 -0.62880843 7.58637375 0.04160998 0.08520212 0.00881052 -Li 4.31340880 0.46066502 5.80368274 0.09863571 0.11907539 0.08142612 -Li 5.67441944 7.22610604 2.36527394 -0.06348273 -0.06116699 -0.06638937 -Li 0.31686331 4.53428952 5.70961871 0.01278565 -0.11854035 0.10296054 -Li 6.08192458 5.02362679 3.60826191 0.09380676 0.06623985 0.06874773 -16 -Lattice="9.57031447 -5.2e-07 -2.12500017 0.0 5.04910836 -2.2e-07 0.0 0.0 6.87758815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-56.59132072 stress="-0.018890176343284715 -0.01063869159536796 0.005757428706826378 -0.01063869159536796 -0.14717410211132698 0.08569803620117836 0.005757428706826378 0.08569803620117836 -0.09081822753557933" free_energy=-56.6541444 pbc="T T T" -Sc 4.90318936 4.51925663 3.35963532 -0.82315293 1.21086205 -0.34993322 -Sc 2.39257862 2.94531306 2.90754390 -0.09036334 -0.82050122 -1.12877293 -Sc 7.17773585 4.20758989 -1.59375031 -1.95574163 3.17975270 -0.85004524 -Sc 8.77278830 1.68303563 -1.37478458 -1.24575154 3.66352227 3.49897973 -S 0.00000000 4.20759028 0.57313214 0.08844578 -41.61180488 27.55713470 -S 1.59505244 2.10379508 0.79209792 -1.05332214 -1.51503150 0.62131684 -S 4.78515723 0.84151782 -1.06250012 0.47840209 -0.64720358 -2.69720971 -S 5.58268341 0.84151777 1.62607829 0.18131347 0.00049954 1.47787496 -S 3.19010479 4.20759011 1.01106347 0.84544933 0.30305850 1.70789363 -S 2.39257862 2.10379504 5.20007330 1.24499706 0.05648865 -1.25161068 -S 0.79752617 3.78683123 4.40797528 -0.90081897 0.14704942 0.38697097 -S 7.17773585 2.94531280 0.12564678 0.75573109 -2.55622007 2.84284778 -Li 6.38020968 2.10379482 3.74152423 -0.37935820 -1.47443448 -0.46965690 -Li 7.97526203 4.20758985 2.81422514 0.12029634 -0.19071764 -1.04678074 -Li 0.00000000 1.26227709 5.15819106 0.81138345 0.82062848 -1.88525754 -Li 0.00000000 0.00000000 0.00000000 1.92249013 39.43405177 -28.41375167 -16 -Lattice="9.69802332 0.85636948 -2.69916246 0.46180621 5.74646315 0.08578068 -0.35400067 0.11714164 7.39587155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.33457898 stress="0.0006792826994670374 -5.509037446566142e-05 -1.4164711746117124e-05 -5.509037446566142e-05 -0.0007710577185823332 8.986843156412136e-06 -1.4164711746117124e-05 8.986843156412136e-06 -7.570572958394276e-05" free_energy=-89.36294383 pbc="T T T" -Sc 5.05097618 6.03535449 3.17169042 -0.01417026 -0.04543617 0.00635424 -Sc 1.61165909 4.03493921 2.60990500 -0.03749370 -0.03937730 0.00924737 -Sc 7.23961382 5.30052108 -1.38148105 -0.05366941 -0.01480645 0.04147263 -Sc 9.08384403 2.70130288 -1.46160822 -0.08753671 -0.04153814 -0.04091936 -S -0.15138050 5.16521333 0.98241531 0.01562959 0.01699881 -0.00630637 -S 1.68656829 2.14166197 1.08444989 0.01845890 -0.00714007 -0.00413184 -S 4.87849899 0.92585261 -1.99431801 -0.05489802 -0.01569309 -0.01031545 -S 6.38781858 1.50915979 2.28144576 0.06710028 0.06705600 0.00128796 -S 3.68364144 4.75801771 1.67440824 0.07631858 -0.04358363 -0.01076744 -S 1.87893746 3.02755980 4.88138130 0.00271284 0.07904395 0.01474757 -S 0.80433618 4.87053058 4.94075511 0.09466887 0.06435025 -0.03491417 -S 7.88490280 3.71868738 0.39882143 0.05354147 0.02475237 -0.00620301 -Li 6.05356022 2.64563295 4.24873523 -0.16965561 0.09115058 -0.04024713 -Li 8.23209297 5.69153684 1.62976207 0.01866395 -0.01767294 0.08744512 -Li -0.41047304 2.45600325 5.03206594 -0.02159593 -0.10614217 0.02334302 -Li 1.74227087 -0.86033007 -0.34368400 0.09192515 -0.01196200 -0.03009314 -16 -Lattice="9.69802332 0.85636948 -2.69916246 0.46180621 5.74646315 0.08578068 -0.35400067 0.11714164 7.39587155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.33457898 stress="0.0006792826994670374 -5.509037446566142e-05 -1.4164711746117124e-05 -5.509037446566142e-05 -0.0007710577185823332 8.986843156412136e-06 -1.4164711746117124e-05 8.986843156412136e-06 -7.570572958394276e-05" free_energy=-89.36294383 pbc="T T T" -Sc 5.05097618 6.03535449 3.17169042 -0.01417026 -0.04543617 0.00635424 -Sc 1.61165909 4.03493921 2.60990500 -0.03749370 -0.03937730 0.00924737 -Sc 7.23961382 5.30052108 -1.38148105 -0.05366941 -0.01480645 0.04147263 -Sc 9.08384403 2.70130288 -1.46160822 -0.08753671 -0.04153814 -0.04091936 -S -0.15138050 5.16521333 0.98241531 0.01562959 0.01699881 -0.00630637 -S 1.68656829 2.14166197 1.08444989 0.01845890 -0.00714007 -0.00413184 -S 4.87849899 0.92585261 -1.99431801 -0.05489802 -0.01569309 -0.01031545 -S 6.38781858 1.50915979 2.28144576 0.06710028 0.06705600 0.00128796 -S 3.68364144 4.75801771 1.67440824 0.07631858 -0.04358363 -0.01076744 -S 1.87893746 3.02755980 4.88138130 0.00271284 0.07904395 0.01474757 -S 0.80433618 4.87053058 4.94075511 0.09466887 0.06435025 -0.03491417 -S 7.88490280 3.71868738 0.39882143 0.05354147 0.02475237 -0.00620301 -Li 6.05356022 2.64563295 4.24873523 -0.16965561 0.09115058 -0.04024713 -Li 8.23209297 5.69153684 1.62976207 0.01866395 -0.01767294 0.08744512 -Li -0.41047304 2.45600325 5.03206594 -0.02159593 -0.10614217 0.02334302 -Li 1.74227087 -0.86033007 -0.34368400 0.09192515 -0.01196200 -0.03009314 -16 -Lattice="6.95803725 -1.47384793 -1.23925271 0.0 7.11241943 -1.23925271 0.0 0.0 7.2195746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65205793 stress="0.013249026346047155 0.016024252530398676 -0.0011735703889257502 0.016024252530398676 -0.20133757089710244 -0.13593518695913304 -0.0011735703889257502 -0.13593518695913304 -0.16327766021787152" free_energy=-38.75405917 pbc="T T T" -Sc 1.58586159 3.19681053 2.32002529 -2.18044023 1.80618182 -1.44477640 -Sc 4.05885504 1.51106183 2.47380566 0.04104375 -0.78428920 -0.30299087 -Sc 1.73950931 4.96585259 -0.03599025 1.30733118 0.13884819 -0.10649843 -Sc 4.63869152 -0.98256529 3.98688128 0.74461860 0.31081649 -0.18880964 -S 0.00000000 6.51971783 5.48196175 1.20730554 -107.67109598 -91.50109418 -S 5.79836435 -0.04280334 -1.23925271 -2.62241536 3.95376504 -0.06723510 -S 6.37820084 2.79788404 -0.65561661 2.23192942 0.20333417 -0.20905354 -S 6.37820084 2.20518244 2.45581048 -1.08315461 0.88126759 0.67339990 -S 4.05885504 -0.85974462 1.68362743 -0.66714546 1.45617772 0.46031010 -S 0.00000000 6.51971783 0.66891200 0.42796697 -0.91112709 3.49053627 -S 1.73950931 2.00234447 4.09015235 2.05643216 -2.43044997 1.86008619 -S 4.05885504 3.88186836 -0.94743469 -2.67810270 -0.20897905 -1.26427976 -Li 2.31934573 5.43573353 4.57051732 0.24552046 -0.59911177 -0.42820709 -Li 4.63869152 3.75904769 3.76234400 0.07682229 -0.73071296 1.23163728 -Li 3.47901863 1.04118089 -0.92943953 0.33669316 0.67214396 -0.17724501 -Li 0.00000000 0.00000000 0.00000000 0.55559480 103.91323106 87.97422025 -16 -Lattice="6.52515462 -1.96616929 -1.92117322 -0.4920203 6.67858188 -1.05633046 -0.37966937 0.36982072 8.5038278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.64979815 stress="0.00077354908560653 2.9475302152655155e-05 -8.365589552360044e-05 2.9475302152655155e-05 -0.00010981368577962963 -0.0006993290161983121 -8.365589552360044e-05 -0.0006993290161983121 0.0005798244325498524" free_energy=-87.78064406 pbc="T T T" -Sc 0.61647831 3.39508127 3.24660872 -0.03257693 -0.00270990 0.03817795 -Sc 2.93870087 1.33711641 2.36404305 0.12208978 0.13223406 -0.09440270 -Sc 1.89622637 4.13517022 0.48003007 -0.01474733 0.05388631 -0.06428460 -Sc 4.39733472 -1.34153833 4.07313109 0.22300780 0.03170144 -0.04370709 -S -0.91206576 5.82476807 5.94004411 0.05802047 0.19540971 0.11644130 -S 4.56622565 -0.64183847 -2.30050473 -0.07322947 0.00227091 -0.04068636 -S 5.96276608 1.87867785 -0.94249444 -0.04630864 -0.07186635 0.02121696 -S 5.24969999 2.05889092 2.86470409 0.01557680 -0.11643543 0.10482880 -S 4.21278842 -0.72964489 1.67296001 -0.04839749 0.03886693 -0.13334813 -S 0.28767497 5.63422562 1.88569554 -0.02604092 0.03641214 -0.00309271 -S 1.71163943 1.42944543 4.38036612 -0.05271078 -0.03158608 -0.12152016 -S 2.32223637 3.28093244 -1.67907818 -0.04920214 -0.14381088 0.01419365 -Li 1.53708909 5.64334393 5.63941586 -0.03695324 -0.06463086 0.07430512 -Li 3.41794341 3.26747206 5.07386662 0.04485442 -0.01433918 -0.03566849 -Li 3.47046982 1.27824780 -1.41593841 0.05981921 -0.01887317 0.12905139 -Li -0.03129718 1.03820469 0.94476447 -0.14320154 -0.02652965 0.03849508 -16 -Lattice="6.52515462 -1.96616929 -1.92117322 -0.4920203 6.67858188 -1.05633046 -0.37966937 0.36982072 8.5038278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.64979815 stress="0.00077354908560653 2.9475302152655155e-05 -8.365589552360044e-05 2.9475302152655155e-05 -0.00010981368577962963 -0.0006993290161983121 -8.365589552360044e-05 -0.0006993290161983121 0.0005798244325498524" free_energy=-87.78064406 pbc="T T T" -Sc 0.61647831 3.39508127 3.24660872 -0.03257693 -0.00270990 0.03817795 -Sc 2.93870087 1.33711641 2.36404305 0.12208978 0.13223406 -0.09440270 -Sc 1.89622637 4.13517022 0.48003007 -0.01474733 0.05388631 -0.06428460 -Sc 4.39733472 -1.34153833 4.07313109 0.22300780 0.03170144 -0.04370709 -S -0.91206576 5.82476807 5.94004411 0.05802047 0.19540971 0.11644130 -S 4.56622565 -0.64183847 -2.30050473 -0.07322947 0.00227091 -0.04068636 -S 5.96276608 1.87867785 -0.94249444 -0.04630864 -0.07186635 0.02121696 -S 5.24969999 2.05889092 2.86470409 0.01557680 -0.11643543 0.10482880 -S 4.21278842 -0.72964489 1.67296001 -0.04839749 0.03886693 -0.13334813 -S 0.28767497 5.63422562 1.88569554 -0.02604092 0.03641214 -0.00309271 -S 1.71163943 1.42944543 4.38036612 -0.05271078 -0.03158608 -0.12152016 -S 2.32223637 3.28093244 -1.67907818 -0.04920214 -0.14381088 0.01419365 -Li 1.53708909 5.64334393 5.63941586 -0.03695324 -0.06463086 0.07430512 -Li 3.41794341 3.26747206 5.07386662 0.04485442 -0.01433918 -0.03566849 -Li 3.47046982 1.27824780 -1.41593841 0.05981921 -0.01887317 0.12905139 -Li -0.03129718 1.03820469 0.94476447 -0.14320154 -0.02652965 0.03849508 -16 -Lattice="5.14249226 1.02024727 1.46341215 0.0 8.49768098 2.24544047 0.0 0.0 7.33721583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.96520837 stress="-0.04222193772633035 0.0006303058082920693 -0.0212255007709572 0.0006303058082920693 -0.03900085439319376 -0.035245419909949546 -0.0212255007709572 -0.035245419909949546 -0.03498890784089015" free_energy=-74.06336681 pbc="T T T" -Sc 5.09785301 1.16129770 7.67210383 1.60473744 -0.01510598 0.44876674 -Sc 3.85686919 7.13844619 8.89598597 0.20010745 -1.10986103 0.69978890 -Sc 3.42832819 3.51272515 8.44986946 0.23187563 -1.95716649 -1.36709472 -Sc 4.71395126 5.89220721 6.31990932 2.30993267 -0.57643225 -0.25943682 -S 0.42854100 1.50130079 1.10762572 0.93551987 -0.39733147 -2.87350704 -S 0.00000000 4.95698054 2.53270960 0.74127435 0.90632833 -0.74125257 -S 0.00000000 2.83256030 3.19421873 -0.10998975 1.65853864 2.73603806 -S 0.00000000 7.78954093 5.72692835 -1.68920388 -1.69849701 1.23066402 -S 1.28562307 0.96320187 4.22158098 0.13224391 0.42420893 1.92050356 -S 1.28562307 6.62832255 4.49567198 0.82481130 -0.15444601 -0.11375117 -S 3.42832819 1.38830490 2.38559747 0.33488597 -0.14387750 -1.60636904 -S 3.42832819 4.92900534 2.70976297 -1.91373656 2.36768498 1.11015984 -Li 2.57124613 1.21826369 7.03317261 -1.22762987 0.15052418 -0.10529712 -Li 2.99978713 7.67654503 6.39346538 -1.40831170 1.42031121 -0.93447414 -Li 0.85708206 3.71074165 7.29384873 -0.56787747 -0.30648177 0.77678044 -Li 2.57124613 4.75896413 5.52303422 -0.39863934 -0.56839675 -0.92151894 -16 -Lattice="6.25733712 1.53778968 1.8186832 0.90559724 8.75664257 2.60539016 0.40353698 0.2460243 7.58303093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.55764801 stress="-0.0003739830629289882 0.000103256025491993 -0.0001301944163283599 0.000103256025491993 0.00021697432448266569 -0.00028856820402805867 -0.0001301944163283599 -0.00028856820402805867 0.0005067468401795818" free_energy=-84.7448727 pbc="T T T" -Sc 6.72467715 1.89375149 8.16267325 -0.02975174 -0.11237980 0.04100561 -Sc 5.90082451 7.40810433 10.23394950 0.00618472 0.07475653 0.07983003 -Sc 4.92510492 4.17792010 9.81051913 -0.00025643 -0.00373921 -0.07248761 -Sc 6.91235725 6.78823308 6.71980754 0.01521305 0.08259760 -0.00066350 -S 0.46070882 1.48482757 0.77245725 -0.08860845 -0.07687522 -0.00860208 -S 1.16421211 4.83382112 2.13123125 0.08091357 0.09682584 -0.04046417 -S 1.03496965 3.25637909 3.60207818 0.01517887 0.05980103 0.05019576 -S 0.45823601 7.69681917 7.02262039 -0.06856798 0.02846657 -0.12876090 -S 2.34747262 1.14709703 5.18663297 -0.09249655 -0.06075582 -0.03992034 -S 2.07472313 7.08541921 5.43353426 0.10814566 -0.00973558 0.00407312 -S 3.93133399 1.66361915 1.44937025 -0.06294759 0.02192339 -0.06535510 -S 3.80319575 5.81950266 3.60514407 0.07153583 -0.05671393 0.05202644 -Li 3.34398943 1.50271627 7.10915709 -0.08223115 -0.03148465 -0.07196471 -Li 4.68780977 9.48405451 6.15115256 -0.00215933 -0.06607041 -0.01256054 -Li 1.63807250 3.71811211 7.61947767 0.00245430 0.00499442 0.10277195 -Li 3.81742205 5.46200851 5.87379086 0.12739321 0.04838924 0.11087604 -16 -Lattice="6.25733712 1.53778968 1.8186832 0.90559724 8.75664257 2.60539016 0.40353698 0.2460243 7.58303093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.55764801 stress="-0.0003739830629289882 0.000103256025491993 -0.0001301944163283599 0.000103256025491993 0.00021697432448266569 -0.00028856820402805867 -0.0001301944163283599 -0.00028856820402805867 0.0005067468401795818" free_energy=-84.7448727 pbc="T T T" -Sc 6.72467715 1.89375149 8.16267325 -0.02975174 -0.11237980 0.04100561 -Sc 5.90082451 7.40810433 10.23394950 0.00618472 0.07475653 0.07983003 -Sc 4.92510492 4.17792010 9.81051913 -0.00025643 -0.00373921 -0.07248761 -Sc 6.91235725 6.78823308 6.71980754 0.01521305 0.08259760 -0.00066350 -S 0.46070882 1.48482757 0.77245725 -0.08860845 -0.07687522 -0.00860208 -S 1.16421211 4.83382112 2.13123125 0.08091357 0.09682584 -0.04046417 -S 1.03496965 3.25637909 3.60207818 0.01517887 0.05980103 0.05019576 -S 0.45823601 7.69681917 7.02262039 -0.06856798 0.02846657 -0.12876090 -S 2.34747262 1.14709703 5.18663297 -0.09249655 -0.06075582 -0.03992034 -S 2.07472313 7.08541921 5.43353426 0.10814566 -0.00973558 0.00407312 -S 3.93133399 1.66361915 1.44937025 -0.06294759 0.02192339 -0.06535510 -S 3.80319575 5.81950266 3.60514407 0.07153583 -0.05671393 0.05202644 -Li 3.34398943 1.50271627 7.10915709 -0.08223115 -0.03148465 -0.07196471 -Li 4.68780977 9.48405451 6.15115256 -0.00215933 -0.06607041 -0.01256054 -Li 1.63807250 3.71811211 7.61947767 0.00245430 0.00499442 0.10277195 -Li 3.81742205 5.46200851 5.87379086 0.12739321 0.04838924 0.11087604 -16 -Lattice="5.62102447 -3.24530043 -2.8e-07 0.0 6.4906002 -2.8e-07 0.0 0.0 9.41417532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.39005936 stress="-0.04696631361555317 0.009519581350765395 -0.0053529882028347225 0.009519581350765395 -0.04446964789339161 0.005711323253132318 -0.0053529882028347225 0.005711323253132318 -0.06230719821024117" free_energy=-68.50329302 pbc="T T T" -Sc 2.84094429 1.51950305 8.11642994 -0.27994267 1.13867414 1.58730667 -Sc 0.93683743 0.54088331 0.78451449 -0.74062671 1.19321281 1.29891628 -Sc 4.21576835 1.89309150 5.49160184 0.90711146 -1.71695991 2.70427833 -Sc 1.87367480 -0.54088347 6.27611679 0.29700517 -0.63721032 -2.37736265 -S 0.93683743 2.16353336 3.13805825 0.18687692 -0.51113014 -0.44425829 -S 2.81051224 2.16353321 1.56902895 -0.51657962 -1.13873625 -1.80661144 -S 4.68418704 -2.16353369 2.35354357 -0.26511180 0.73558965 -2.07899519 -S 3.27893092 2.97485824 3.92257271 -2.90206236 1.93457527 -2.51542491 -S 0.46841869 4.05662513 4.70708745 2.22916611 1.81896110 2.36753929 -S 5.15260578 1.89309141 1.56902878 1.69368888 0.51042666 -1.92044066 -S 4.68418704 -0.00000024 3.13805806 -1.32610246 -1.40756088 -0.23330389 -S 3.74734967 -2.16353363 5.49160205 -0.02857330 0.72071337 1.80880460 -Li 0.00000000 0.00000000 7.84514607 -1.35807396 0.24818611 0.01116394 -Li 2.34209355 -1.35220852 2.35354371 0.12689174 -0.63027522 0.55364676 -Li 4.68418704 -0.00000024 7.06063114 1.47202854 -1.21192373 0.14227118 -Li 2.34209355 -1.35220852 8.62966062 0.50430406 -1.04654264 0.90246999 -16 -Lattice="5.62102447 -3.24530043 -2.8e-07 0.0 6.4906002 -2.8e-07 0.0 0.0 9.41417532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.39005936 stress="-0.04696631361555317 0.009519581350765395 -0.0053529882028347225 0.009519581350765395 -0.04446964789339161 0.005711323253132318 -0.0053529882028347225 0.005711323253132318 -0.06230719821024117" free_energy=-68.50329302 pbc="T T T" -Sc 2.84094429 1.51950305 8.11642994 -0.27994267 1.13867414 1.58730667 -Sc 0.93683743 0.54088331 0.78451449 -0.74062671 1.19321281 1.29891628 -Sc 4.21576835 1.89309150 5.49160184 0.90711146 -1.71695991 2.70427833 -Sc 1.87367480 -0.54088347 6.27611679 0.29700517 -0.63721032 -2.37736265 -S 0.93683743 2.16353336 3.13805825 0.18687692 -0.51113014 -0.44425829 -S 2.81051224 2.16353321 1.56902895 -0.51657962 -1.13873625 -1.80661144 -S 4.68418704 -2.16353369 2.35354357 -0.26511180 0.73558965 -2.07899519 -S 3.27893092 2.97485824 3.92257271 -2.90206236 1.93457527 -2.51542491 -S 0.46841869 4.05662513 4.70708745 2.22916611 1.81896110 2.36753929 -S 5.15260578 1.89309141 1.56902878 1.69368888 0.51042666 -1.92044066 -S 4.68418704 -0.00000024 3.13805806 -1.32610246 -1.40756088 -0.23330389 -S 3.74734967 -2.16353363 5.49160205 -0.02857330 0.72071337 1.80880460 -Li 0.00000000 0.00000000 7.84514607 -1.35807396 0.24818611 0.01116394 -Li 2.34209355 -1.35220852 2.35354371 0.12689174 -0.63027522 0.55364676 -Li 4.68418704 -0.00000024 7.06063114 1.47202854 -1.21192373 0.14227118 -Li 2.34209355 -1.35220852 8.62966062 0.50430406 -1.04654264 0.90246999 -4 -Lattice="3.04230204 -1.75647414 -1.5e-07 0.0 3.51294793 -1.5e-07 0.0 0.0 4.36928812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.02434094 stress="-1.6253194997438825 -0.029064495265664538 0.010459814674884065 -0.029064495265664538 -1.398310648873001 -0.07946413822742507 0.010459814674884065 -0.07946413822742507 -0.417186129402045" free_energy=-1.05657282 pbc="T T T" -Li 0.91703770 1.01056360 3.37681361 -1.56003473 -1.29384270 8.59078152 -S 1.49470219 -0.51379667 2.31359971 -6.58173124 15.31164878 6.80474647 -S 2.18358555 1.49771826 2.18149668 14.55096817 -8.34766258 0.80962554 -Sc 0.30423020 1.58082659 1.74771533 -6.40920219 -5.67014349 -16.20515354 -16 -Lattice="4.90697962 -2.83304639 -2.5e-07 0.0 5.6660922 -2.5e-07 0.0 0.0 12.08313333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.905865 stress="-0.019343536697299435 0.008303974847265479 0.000430753433198518 0.008303974847265479 -0.07301072067297514 -0.010707936745097213 0.000430753433198518 -0.010707936745097213 -0.033071292454350615" free_energy=-72.04185712 pbc="T T T" -Sc 0.22356543 2.57566968 11.72488098 -0.99783634 2.74477036 0.40031855 -Sc 4.49806467 2.59695867 11.07620513 1.26896448 -0.21011061 0.47096533 -Sc 3.27131976 0.94434850 8.05542197 0.13510981 -0.86108525 0.94116064 -Sc 3.68023472 3.06913308 6.04156625 -0.77462836 1.17019668 -2.30640407 -S 3.27131976 -0.94434888 4.02771086 0.52645229 -1.06568145 -0.16401670 -S 2.45348981 1.88869724 4.02771080 0.35273623 1.24116883 0.01067092 -S 1.63565986 3.30522036 2.01385532 -0.77111874 1.16720421 -0.36451868 -S 1.63565986 -0.00000007 3.02078321 0.83094510 -1.61907764 1.02784658 -S 1.22674491 1.18043578 1.00692759 -0.01325662 -2.41744252 -0.95337757 -S 3.68023472 -1.18043607 10.06927751 -1.14469402 0.16854997 -0.94932786 -S 2.45348981 -0.94434886 7.04849426 -1.68605841 0.40561046 0.87813266 -S 4.49806467 1.18043562 5.03463853 0.63478586 -1.39046448 0.56462649 -Li 0.40891495 0.23608714 8.05542222 0.71641574 -0.28055625 1.13236487 -Li 4.08914967 1.41652284 2.01385522 -0.03901946 0.07675164 0.68272787 -Li 0.40891495 2.59695891 7.04849426 1.02775125 0.51073109 -0.63971829 -Li 2.04457486 2.12478443 10.06927748 -0.06654880 0.35943496 -0.73145077 -16 -Lattice="4.59489985 -2.94854797 -0.33146112 0.36252469 6.4546319 0.14628471 -0.60418326 0.238952 13.13984185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.2858315 stress="0.0006345338440229973 -0.0008058704597470059 5.087580791142699e-05 -0.0008058704597470059 0.00016382736871353056 0.0002010354263184615 5.087580791142699e-05 0.0002010354263184615 0.0006295667137474186" free_energy=-80.47469218 pbc="T T T" -Sc 0.27625763 3.08085268 12.95607971 -0.04171652 -0.04325030 -0.00289528 -Sc 3.77873186 3.69822411 11.86059721 -0.07126553 -0.05511207 0.01093028 -Sc 2.52839790 0.87164789 8.97271289 0.01318702 -0.02366331 0.11894609 -Sc 3.28429509 3.93126552 6.34864506 0.14070041 0.13650600 -0.08651263 -S 3.71773832 -1.00305035 4.36310008 0.10490228 0.14761049 0.08153071 -S 2.70885183 2.44917360 4.39525653 -0.03006428 0.01590035 0.00823008 -S 1.15073075 4.10368447 1.68512236 0.02962824 0.05200354 0.03252434 -S 2.25669235 0.15782211 3.66242418 0.12476374 -0.14594454 0.04938922 -S 0.79490215 0.63048598 0.64371098 0.01218101 0.00310283 0.03081411 -S 3.08104674 -0.43286326 10.94227009 -0.05908108 -0.07013082 -0.07184518 -S 1.68451752 -0.96958828 7.68712067 -0.06772434 0.01262311 -0.03561718 -S 4.61640246 2.21698055 5.18486914 -0.01596293 0.02685633 -0.01326260 -Li -0.05116594 -0.61137418 9.19656154 -0.00901594 -0.06044318 0.05260829 -Li 3.90293188 2.21005225 2.29673658 -0.08358609 0.02935640 -0.05374691 -Li 0.25467129 3.69453403 7.29505982 -0.03769520 -0.07748924 -0.12129641 -Li 0.70753344 3.03508204 10.05805543 -0.00925079 0.05207442 0.00020306 -16 -Lattice="4.59489985 -2.94854797 -0.33146112 0.36252469 6.4546319 0.14628471 -0.60418326 0.238952 13.13984185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.2858315 stress="0.0006345338440229973 -0.0008058704597470059 5.087580791142699e-05 -0.0008058704597470059 0.00016382736871353056 0.0002010354263184615 5.087580791142699e-05 0.0002010354263184615 0.0006295667137474186" free_energy=-80.47469218 pbc="T T T" -Sc 0.27625763 3.08085268 12.95607971 -0.04171652 -0.04325030 -0.00289528 -Sc 3.77873186 3.69822411 11.86059721 -0.07126553 -0.05511207 0.01093028 -Sc 2.52839790 0.87164789 8.97271289 0.01318702 -0.02366331 0.11894609 -Sc 3.28429509 3.93126552 6.34864506 0.14070041 0.13650600 -0.08651263 -S 3.71773832 -1.00305035 4.36310008 0.10490228 0.14761049 0.08153071 -S 2.70885183 2.44917360 4.39525653 -0.03006428 0.01590035 0.00823008 -S 1.15073075 4.10368447 1.68512236 0.02962824 0.05200354 0.03252434 -S 2.25669235 0.15782211 3.66242418 0.12476374 -0.14594454 0.04938922 -S 0.79490215 0.63048598 0.64371098 0.01218101 0.00310283 0.03081411 -S 3.08104674 -0.43286326 10.94227009 -0.05908108 -0.07013082 -0.07184518 -S 1.68451752 -0.96958828 7.68712067 -0.06772434 0.01262311 -0.03561718 -S 4.61640246 2.21698055 5.18486914 -0.01596293 0.02685633 -0.01326260 -Li -0.05116594 -0.61137418 9.19656154 -0.00901594 -0.06044318 0.05260829 -Li 3.90293188 2.21005225 2.29673658 -0.08358609 0.02935640 -0.05374691 -Li 0.25467129 3.69453403 7.29505982 -0.03769520 -0.07748924 -0.12129641 -Li 0.70753344 3.03508204 10.05805543 -0.00925079 0.05207442 0.00020306 -4 -Lattice="2.15498913 -3.86482759 -2.33193428 0.0 4.42502773 -2.33193428 0.0 0.0 5.00187844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.33639221 stress="-0.41839231339256855 -0.264235040328208 0.07321878440057687 -0.264235040328208 -1.499222133818569 0.6289488680135908 0.07321878440057687 0.6289488680135908 -0.5007005527264775" free_energy=-1.3552058 pbc="T T T" -Li 1.92066391 -3.38462301 -0.25774550 -0.04081684 -0.81223270 2.46651446 -S 0.37749085 2.67459837 2.35977155 1.31429422 -0.23978691 -2.55544040 -S 1.63926166 -2.10084247 2.13481699 5.65098212 48.92724811 -18.34119178 -Sc 1.50849239 0.93536823 0.36157037 -6.92445949 -47.87522851 18.43011772 -4 -Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.85726027 stress="-0.14667231033034434 -0.012959475285335535 0.00402818826352456 -0.012959475285335535 -0.01482547714879251 -0.005387971124987222 0.00402818826352456 -0.005387971124987222 -0.1377615702379871" free_energy=-18.87878172 pbc="T T T" -Sc 3.10588359 -0.52193042 0.42270638 -3.51313084 0.96280821 -1.05158125 -Li 0.56499503 3.83667097 1.80402258 0.68221916 -0.48384977 0.49796440 -S 2.43342787 1.82969147 2.45096570 -0.47980535 -0.56741568 0.33079450 -S 0.00000000 1.37201423 2.38247739 3.31071703 0.08845723 0.22282235 -4 -Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.95597353 stress="-0.09428426984820974 -0.02446087926962216 -8.307890545396729e-05 -0.02446087926962216 0.007580246785735647 2.5383237698034447e-05 -8.307890545396729e-05 2.5383237698034447e-05 0.014082803360801605" free_energy=-20.01794501 pbc="T T T" -Sc 2.82600015 -0.43742286 0.27590065 0.00061378 0.00605049 -0.00228252 -Li 0.65475618 3.64560500 2.26219601 -0.00311557 -0.00460297 -0.00058342 -S 2.37360708 1.92891209 2.26125515 0.00142204 0.00273012 0.00055055 -S 0.24994307 1.37935202 2.26082025 0.00107974 -0.00417763 0.00231539 -4 -Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.95597353 stress="-0.09428426984820974 -0.02446087926962216 -8.307890545396729e-05 -0.02446087926962216 0.007580246785735647 2.5383237698034447e-05 -8.307890545396729e-05 2.5383237698034447e-05 0.014082803360801605" free_energy=-20.01794501 pbc="T T T" -Sc 2.82600015 -0.43742286 0.27590065 0.00061378 0.00605049 -0.00228252 -Li 0.65475618 3.64560500 2.26219601 -0.00311557 -0.00460297 -0.00058342 -S 2.37360708 1.92891209 2.26125515 0.00142204 0.00273012 0.00055055 -S 0.24994307 1.37935202 2.26082025 0.00107974 -0.00417763 0.00231539 -4 -Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.65256486 stress="-0.18791912600101773 -0.029667521366193685 -0.12501676665958752 -0.029667521366193685 -0.14970723806981667 -0.1757625323039541 -0.12501676665958752 -0.1757625323039541 -0.37915419573821807" free_energy=-16.67807446 pbc="T T T" -Sc 3.38449072 1.91333482 0.00907969 -3.83405861 -9.24957350 -7.72702893 -Li 1.59946463 2.28570309 2.04191762 -1.98999768 0.50860842 -0.87612593 -S 4.07819267 -1.81033330 1.43727729 5.67710835 7.63366639 8.18722862 -S 2.47434127 0.00000014 1.99769056 0.14694793 1.10729869 0.41592623 -4 -Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.44571131 stress="-0.10600695144658549 0.055592837945373175 4.973906057885725e-05 0.055592837945373175 -0.04178094371803731 -7.966665369031955e-05 4.973906057885725e-05 -7.966665369031955e-05 -0.10531139595942356" free_energy=-20.49035423 pbc="T T T" -Sc 3.71551036 1.30750612 0.12197252 -0.00235410 0.00748831 0.00377337 -Li 1.63471793 2.50849083 1.79107532 0.00359980 -0.00041988 -0.00688467 -S 3.90741054 -1.68372399 1.78632885 0.00317297 -0.00255662 0.00185031 -S 2.27885041 0.25643178 1.78658846 -0.00441866 -0.00451181 0.00126100 -4 -Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.44571131 stress="-0.10600695144658549 0.055592837945373175 4.973906057885725e-05 0.055592837945373175 -0.04178094371803731 -7.966665369031955e-05 4.973906057885725e-05 -7.966665369031955e-05 -0.10531139595942356" free_energy=-20.49035423 pbc="T T T" -Sc 3.71551036 1.30750612 0.12197252 -0.00235410 0.00748831 0.00377337 -Li 1.63471793 2.50849083 1.79107532 0.00359980 -0.00041988 -0.00688467 -S 3.90741054 -1.68372399 1.78632885 0.00317297 -0.00255662 0.00185031 -S 2.27885041 0.25643178 1.78658846 -0.00441866 -0.00451181 0.00126100 -4 -Lattice="4.23056348 -1.8e-07 -1.8e-07 0.0 4.23056348 -1.8e-07 0.0 0.0 4.23056348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.09767216 stress="-0.12629619683188428 -0.010706182993380003 -0.055706965756019106 -0.010706182993380003 -0.19246689559483554 0.020112267269204183 -0.055706965756019106 0.020112267269204183 -0.004635556594435609" free_energy=-20.10739296 pbc="T T T" -Sc 0.99995282 0.88264188 3.48240851 1.92196669 -1.34608688 2.08412900 -Li 2.99297635 3.48578264 1.75514633 -0.45083119 1.35892282 -0.31967813 -S 3.48455565 1.54233634 2.18262812 -4.29181743 -3.55950050 -1.81404332 -S 0.84611270 2.96139448 2.53833826 2.82068193 3.54666456 0.04959245 -4 -Lattice="4.23056348 -1.8e-07 -1.8e-07 0.0 4.23056348 -1.8e-07 0.0 0.0 4.23056348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.81230326 stress="-0.09401791834584733 1.1066195680191019e-08 -6.011727967413867e-06 1.1066195680191019e-08 -0.09416015738306797 2.6744741774227243e-06 -6.011727967413867e-06 2.6744741774227243e-06 0.04678307172062812" free_energy=-21.86884485 pbc="T T T" -Sc 1.02251700 1.16022074 3.66622255 0.00124455 -0.00016432 0.00121294 -Li 3.13917050 3.27597435 1.52524723 -0.00094617 -0.00132782 -0.00086673 -S 3.13824485 1.16045671 2.38312010 -0.00007929 0.00068131 -0.00232551 -S 1.02366521 3.27550349 2.38393131 -0.00021909 0.00081083 0.00197930 -4 -Lattice="4.5981535 6.5e-06 -5.224e-05 6.89e-06 4.59831398 -2.772e-05 -1.553e-05 -2.45e-05 3.42524927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.11484713 stress="7.909564922793811e-06 1.3936603312093468e-06 5.6042822516762075e-06 1.3936603312093468e-06 6.888254301507281e-06 -2.062587830266759e-06 5.6042822516762075e-06 -2.062587830266759e-06 -1.4605037731929936e-05" free_energy=-23.12846573 pbc="T T T" -Sc 1.11222144 1.26118089 3.03855309 0.00009627 -0.00002438 -0.00095492 -Li 3.41121084 3.56045836 1.36988111 0.00005857 -0.00003619 0.00096404 -S 3.41122000 1.26128808 1.82704295 -0.00005910 0.00005784 -0.00045279 -S 1.11215336 3.56041400 1.82721698 -0.00009574 0.00000273 0.00044367 -4 -Lattice="3.44590391 2.037904 1.86124665 0.0 3.6183628 -1.70636972 0.0 0.0 5.98823861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.86713368 stress="-0.10837210106917072 0.024588878197666433 -0.03018985682480382 0.024588878197666433 -0.429101913306361 0.003525286386453306 -0.03018985682480382 0.003525286386453306 -0.05245959688765919" free_energy=-15.9020533 pbc="T T T" -Sc 2.66192690 3.31525011 2.27948913 3.25484600 -6.38735326 -0.04838924 -Li 0.08940391 2.59926490 2.98527714 -1.80884915 5.48266020 1.33446373 -S 0.44639507 0.92089499 2.61456905 -0.02254211 -6.22342669 -2.02277608 -S 2.06754235 1.58457868 3.68268043 -1.42345473 7.12811976 0.73670159 -4 -Lattice="3.44590391 2.037904 1.86124665 0.0 3.6183628 -1.70636972 0.0 0.0 5.98823861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.92494869 stress="0.033013792950985 -0.012336552227388489 -0.005308897358490278 -0.012336552227388489 0.004783239950270532 -0.09316517162475375 -0.005308897358490278 -0.09316517162475375 -0.01398691957495327" free_energy=-21.98367577 pbc="T T T" -Sc 0.53723816 2.11776937 0.80219819 -0.00046085 -0.00082346 0.00044897 -Li 0.32848413 3.45627105 3.28473314 -0.00258627 -0.00011311 0.00233512 -S 2.26868334 2.43020533 4.74132401 0.00117591 0.00009726 0.00038093 -S 2.13086259 0.41574293 2.73376041 0.00187122 0.00083931 -0.00316501 -4 -Lattice="3.27922403 2.56058521 2.31758848 -0.0873006 3.476282 -0.92178273 0.11925869 1.36127867 5.83042689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.17361586 stress="-6.8790730415831075e-06 1.3756473358720478e-06 9.810940813848132e-06 1.3756473358720478e-06 2.4374871966675e-05 -1.795077997433228e-05 9.810940813848132e-06 -1.795077997433228e-05 2.513728478941989e-05" free_energy=-24.17458597 pbc="T T T" -Sc 0.41465062 2.39996740 1.43663736 0.00003954 0.00021024 -0.00013852 -Li 0.44532843 4.82676869 3.76113375 -0.00012209 -0.00076676 0.00026165 -S 2.16269490 3.40881207 5.17616565 0.00008950 -0.00013720 0.00002334 -S 1.99604813 4.40168801 1.81843020 -0.00000695 0.00069372 -0.00014647 -4 -Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.06301053 stress="-0.4865616392284832 -0.0035367848316065005 0.0062571592169371896 -0.0035367848316065005 -0.41422853046539726 -0.04736870910780426 0.0062571592169371896 -0.04736870910780426 -0.01781677304450154" free_energy=-17.07653746 pbc="T T T" -Sc 3.13379684 0.39831075 1.84433764 -5.64080766 1.14216934 0.91087195 -Li 0.62800504 1.83124727 2.54868741 0.29138215 3.84816635 1.65603820 -S 0.90433157 0.11164595 1.74365827 4.62901820 -2.84492855 -1.51731716 -S 2.50899834 2.50899844 1.64248180 0.72040731 -2.14540714 -1.04959299 -4 -Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47578862 stress="-0.3442537939884536 0.013199042056574743 -0.00010346146476487145 0.013199042056574743 -0.3451926129241893 -0.00011078710530139325 -0.00010346146476487145 -0.00011078710530139325 0.024435996051703216" free_energy=-18.50695211 pbc="T T T" -Sc 3.00859306 0.33672417 1.42879810 0.00325339 -0.00270974 -0.00000947 -Li 0.77418272 2.28709990 3.49204634 0.00096955 -0.00033304 -0.00329377 -S 0.86824678 -0.15152869 1.42889106 0.00359597 0.00474269 -0.00155063 -S 2.52410920 2.37790704 1.42942965 -0.00781891 -0.00169991 0.00485386 -4 -Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47578862 stress="-0.3442537939884536 0.013199042056574743 -0.00010346146476487145 0.013199042056574743 -0.3451926129241893 -0.00011078710530139325 -0.00010346146476487145 -0.00011078710530139325 0.024435996051703216" free_energy=-18.50695211 pbc="T T T" -Sc 3.00859306 0.33672417 1.42879810 0.00325339 -0.00270974 -0.00000947 -Li 0.77418272 2.28709990 3.49204634 0.00096955 -0.00033304 -0.00329377 -S 0.86824678 -0.15152869 1.42889106 0.00359597 0.00474269 -0.00155063 -S 2.52410920 2.37790704 1.42942965 -0.00781891 -0.00169991 0.00485386 -4 -Lattice="3.55479352 -1.53052358 -0.16585905 0.0 3.95636503 0.22191215 0.0 0.0 5.55090694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.21450189 stress="-0.13315276759779318 0.01368459068454783 0.02129785469155187 0.01368459068454783 -0.13056101528029487 -0.014010924325428779 0.02129785469155187 -0.014010924325428779 0.0004737098895008418" free_energy=-16.24737719 pbc="T T T" -Sc 0.13394078 1.55384976 0.76250553 -0.25500841 -1.06710850 -2.07749284 -Li 0.44496652 3.03026017 2.51436201 1.30670777 2.95430569 0.51662314 -S 0.03668078 1.19567902 3.17768628 0.85503712 -1.79578586 0.77564846 -S 2.13287611 1.31395064 3.45225080 -1.90673647 -0.09141134 0.78522125 -4 -Lattice="3.55479352 -1.53052358 -0.16585905 0.0 3.95636503 0.22191215 0.0 0.0 5.55090694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33367848 stress="-0.17729683868945892 0.031170325556906294 0.00019624151664565344 0.031170325556906294 -0.06669865174205393 -0.010397142882837903 0.00019624151664565344 -0.010397142882837903 0.04324597035712781" free_energy=-17.39642714 pbc="T T T" -Sc 0.09454080 1.45016265 0.47215336 0.00937214 0.00225207 -0.00259650 -Li 0.94506248 3.26897743 2.65292089 -0.00343882 0.00049613 0.00148565 -S -0.13021418 1.11079759 3.56042504 -0.00348094 0.00185755 0.00211871 -S 1.83907509 1.26380198 3.22130533 -0.00245238 -0.00460574 -0.00100786 -4 -Lattice="4.21714391 -1.46951587 -0.10649862 0.13567991 4.18577796 0.20067176 0.07703812 0.03645528 4.87770577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.52498169 stress="8.257635162216943e-06 4.939992193899326e-06 9.136570718832949e-07 4.939992193899326e-06 -1.4765051301390204e-05 3.9333553605677486e-06 9.136570718832949e-07 3.9333553605677486e-06 1.096183764760625e-06" free_energy=-19.57162667 pbc="T T T" -Sc 0.05936130 1.64914255 0.43664753 -0.00003268 0.00013025 0.00026536 -Li 1.35925408 3.42378161 2.63044482 0.00045419 -0.00006120 0.00048330 -S 4.19889284 -0.11019713 2.78067764 -0.00000241 -0.00057395 0.00000190 -S 2.27689338 1.25147564 2.79327266 -0.00041910 0.00050489 -0.00075056 -4 -Lattice="4.34124058 -1.42071668 -1.11551239 0.0 4.56780096 -1.11551239 0.0 0.0 4.7020393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.77799242 stress="-0.07254702850548549 0.015449447975118026 -0.04134096167058488 0.015449447975118026 0.0813909715489964 -0.046557924957582805 -0.04134096167058488 -0.046557924957582805 -0.060115591227331434" free_energy=-15.8131928 pbc="T T T" -Na 2.86302528 2.31970457 2.28248127 -2.70058232 -2.79315604 -3.87951581 -S 1.10561829 0.13270153 3.29142751 0.63490646 -0.57833154 -0.10091060 -S 3.90711652 -0.82186492 -0.17510453 1.59497769 2.70713938 3.00775149 -Sc 0.86824812 2.76105732 -0.65330811 0.47069817 0.66434819 0.97267492 -4 -Lattice="4.34124058 -1.42071668 -1.11551239 0.0 4.56780096 -1.11551239 0.0 0.0 4.7020393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6521581 stress="-0.008748399713260878 0.047241367641606774 -0.0472107905757802 0.047241367641606774 0.13630462862512394 0.011604958403846908 -0.0472107905757802 0.011604958403846908 0.0007263839547345866" free_energy=-17.71220302 pbc="T T T" -Na 2.73368505 2.06058681 1.36279181 -0.00013034 0.00457942 -0.00197906 -S 1.53932507 0.17036765 3.49460786 0.00673653 -0.00004176 0.00112253 -S 3.90782419 -0.61000547 0.31905093 0.00128599 -0.00909859 0.00281844 -Sc 0.56317386 2.77064949 -0.43095450 -0.00789218 0.00456093 -0.00196191 -4 -Lattice="5.24248594 -1.22521438 -0.48729329 -0.62274085 3.4117805 -1.29763201 0.90691055 0.19418848 5.32570986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.90124081 stress="-3.231435244270917e-06 4.757184633111332e-06 6.067258674106849e-06 4.757184633111332e-06 2.2281313768125606e-06 -3.501299374346732e-07 6.067258674106849e-06 -3.501299374346732e-07 -7.240175552061084e-06" free_energy=-20.90131547 pbc="T T T" -Na 3.42762177 1.55180844 2.00102377 0.00012896 -0.00014320 0.00022183 -S 2.55065364 0.23543484 4.24467314 0.00020581 0.00029430 0.00023385 -S 4.92883320 -0.54309527 1.05604084 0.00038305 0.00004319 0.00013979 -Sc 0.35361544 2.06751982 -0.41769120 -0.00071782 -0.00019429 -0.00059548 -4 -Lattice="3.69162482 -2.13136087 -1.9e-07 0.0 4.26272131 -1.9e-07 0.0 0.0 5.57402469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2563352 stress="-0.09248348342270356 0.03570803096067747 -0.019707714673950136 0.03570803096067747 -0.026965594634895822 0.0011525151384857858 -0.019707714673950136 0.0011525151384857858 -0.04739574050336811" free_energy=-17.25648061 pbc="T T T" -Sc 0.96045354 1.16752301 3.51273418 4.57089431 0.15203505 3.21405679 -S 3.46318604 1.27881615 0.55740226 -0.37232518 0.29855567 -1.05145698 -S 2.58413737 -0.63940835 3.34441464 -4.69207980 -0.59963082 -0.60196278 -Na 0.83724164 1.27881637 1.11480493 0.49351067 0.14904010 -1.56063703 -4 -Lattice="3.69162482 -2.13136087 -1.9e-07 0.0 4.26272131 -1.9e-07 0.0 0.0 5.57402469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.86501013 stress="0.023935046774588412 -0.0016481071098650248 0.005846791663532432 -0.0016481071098650248 0.06654572473836463 -0.00039021368922973615 0.005846791663532432 -0.00039021368922973615 -0.0727496514471671" free_energy=-20.86501938 pbc="T T T" -Sc 1.54425188 1.32898203 4.23932023 0.00232550 -0.00326642 0.00066430 -S 3.65814403 1.29096023 -0.15544657 0.00119865 0.00181415 0.00085430 -S 2.10201988 -0.81312159 2.98653878 -0.00785433 -0.00039238 -0.00610258 -Na 0.54060279 1.27892651 1.45894351 0.00433018 0.00184464 0.00458397 -4 -Lattice="3.25289304 -1.88258755 -0.25699821 -0.00013698 3.76545426 0.00049129 -0.49254794 -0.00055206 6.91245659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43823123 stress="-2.149332324098285e-06 1.9093400566989475e-07 -6.373354764658416e-06 1.9093400566989475e-07 4.57182429509085e-06 4.842037949677714e-06 -6.373354764658416e-06 4.842037949677714e-06 -6.186178147482303e-06" free_energy=-22.43823511 pbc="T T T" -Sc 0.69587589 1.15188430 5.15210292 0.00017394 -0.00020874 -0.00020701 -S 2.96199440 1.15172587 6.37496623 -0.00080044 -0.00006264 0.00002747 -S 1.65432870 -0.73074262 3.62430682 0.00056248 0.00007155 -0.00004051 -Na 0.35398890 1.15181252 1.79323655 0.00006403 0.00019982 0.00022005 -4 -Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.22143929 stress="-0.4273314568827842 -0.23095437057072804 -0.07238400180380414 -0.23095437057072804 -0.6287894306540115 -0.09603129990323725 -0.07238400180380414 -0.09603129990323725 -0.22247706681802557" free_energy=-14.24668756 pbc="T T T" -Li 2.01599327 3.81361164 3.54964369 -0.98634785 -0.61168446 1.52734466 -S 0.95753942 1.86397036 1.53431943 -1.72791152 -7.48640257 3.64665457 -S 1.63710583 3.43754598 1.61671781 6.41078435 8.85617846 -0.30076780 -Sc 3.31872401 1.44253242 1.48329612 -3.69652498 -0.75809143 -4.87323142 -4 -Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.53485249 stress="-0.4270502667729353 -0.15726818235818812 -0.06715981332087605 -0.15726818235818812 -0.4542330473381977 -0.07986959166593277 -0.06715981332087605 -0.07986959166593277 -0.2551648509737136" free_energy=-15.56768962 pbc="T T T" -Li 1.75384571 3.48971243 3.74525689 0.00133378 0.00034012 0.00147940 -S 1.11374003 2.00842423 1.07267258 0.00012049 -0.00084677 0.00004506 -S 1.78893019 3.69745893 1.81542968 -0.00113039 0.00059069 -0.00087372 -Sc 3.27284663 1.36206478 1.55061787 -0.00032388 -0.00008404 -0.00065074 -4 -Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.53485249 stress="-0.4270502667729353 -0.15726818235818812 -0.06715981332087605 -0.15726818235818812 -0.4542330473381977 -0.07986959166593277 -0.06715981332087605 -0.07986959166593277 -0.2551648509737136" free_energy=-15.56768962 pbc="T T T" -Li 1.75384571 3.48971243 3.74525689 0.00133378 0.00034012 0.00147940 -S 1.11374003 2.00842423 1.07267258 0.00012049 -0.00084677 0.00004506 -S 1.78893019 3.69745893 1.81542968 -0.00113039 0.00059069 -0.00087372 -Sc 3.27284663 1.36206478 1.55061787 -0.00032388 -0.00008404 -0.00065074 -4 -Lattice="3.11412287 -1.4e-07 -1.4e-07 0.0 4.10460435 -1.8e-07 0.0 0.0 3.58519111" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.67603928 stress="-1.5028802694784649 -0.010990804054553834 -0.16505021697168434 -0.010990804054553834 -1.5484175414950607 0.04985991546931453 -0.16505021697168434 0.04985991546931453 -0.6017734169024269" free_energy=1.66557536 pbc="T T T" -Li 2.85913734 1.01182174 3.49542998 1.51557480 2.15220245 2.96070817 -S 1.31493667 2.69961435 1.60040565 -10.54044789 -13.63446780 -16.46026613 -S 2.58535321 0.78249004 1.74944351 -3.59717782 25.93674659 -8.63021881 -Sc 2.80271058 3.28368360 2.15111493 12.62205091 -14.45448124 22.12977677 -4 -Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.29951011 stress="-0.87745421516514 0.21511634421297882 -0.1777328507189262 0.21511634421297882 -1.2943987127676855 -0.0669734442051846 -0.1777328507189262 -0.0669734442051846 -0.12931450766429758" free_energy=-7.31852966 pbc="T T T" -Li 2.75289645 2.84552561 2.30445271 -2.41091184 -0.97167075 2.89880845 -S 0.90123626 1.92885559 1.89969272 2.65890464 -8.80197226 -1.08049675 -S 0.86150010 3.58459807 2.17064716 10.45649824 4.48293899 8.37306311 -Sc 2.92154830 1.00952429 1.48913978 -10.70449104 5.29070403 -10.19137480 -4 -Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.58361378 stress="-0.18498071264578522 -0.033640270879179215 0.003612897351547723 -0.033640270879179215 -0.7846022759352951 -0.058159219938855825 0.003612897351547723 -0.058159219938855825 -0.10263136247606391" free_energy=-15.62828002 pbc="T T T" -Li 2.78772492 2.88115580 2.56826020 0.00599799 -0.00457509 -0.00000625 -S 1.18877676 1.80886483 2.24147007 0.00154725 0.00376036 0.00204779 -S 0.71596701 3.64099692 2.52460815 0.00169394 0.00404726 -0.00073604 -Sc 2.74471235 1.03748601 0.52959390 -0.00923918 -0.00323253 -0.00130550 -4 -Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.58361378 stress="-0.18498071264578522 -0.033640270879179215 0.003612897351547723 -0.033640270879179215 -0.7846022759352951 -0.058159219938855825 0.003612897351547723 -0.058159219938855825 -0.10263136247606391" free_energy=-15.62828002 pbc="T T T" -Li 2.78772492 2.88115580 2.56826020 0.00599799 -0.00457509 -0.00000625 -S 1.18877676 1.80886483 2.24147007 0.00154725 0.00376036 0.00204779 -S 0.71596701 3.64099692 2.52460815 0.00169394 0.00404726 -0.00073604 -Sc 2.74471235 1.03748601 0.52959390 -0.00923918 -0.00323253 -0.00130550 -4 -Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.56984421 stress="-0.2245566114304893 0.11026489960375785 0.03312433345426083 0.11026489960375785 -0.6838968980978405 0.08599512078837095 0.03312433345426083 0.08599512078837095 -0.24237366619798825" free_energy=-14.57971882 pbc="T T T" -Li 1.13151128 2.58552035 2.46461589 -0.58979679 -1.62450337 2.79748709 -S 3.03476482 1.97663519 1.73324422 0.97616924 -2.66763358 1.74396657 -S 2.44659934 3.65765737 1.48517170 -0.82682668 5.98100244 -1.96614778 -Sc 0.00000000 0.36064659 1.81625875 0.44045422 -1.68886549 -2.57530588 -4 -Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.96705325 stress="-0.20100161575145115 0.05345766368581378 -0.01733485528963225 0.05345766368581378 -0.6091105711321088 0.07198822699235832 -0.01733485528963225 0.07198822699235832 -0.19797393294356078" free_energy=-15.99736679 pbc="T T T" -Li 1.39251604 2.47499708 3.07094209 0.00058682 0.00061270 0.00072498 -S 2.81624896 1.81048060 1.62459776 -0.00034597 -0.00042270 -0.00031745 -S 2.29487899 3.59611202 1.17586302 0.00021694 0.00041858 0.00014993 -Sc 0.10923149 0.69886979 1.62788771 -0.00045779 -0.00060858 -0.00055746 -4 -Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.96705325 stress="-0.20100161575145115 0.05345766368581378 -0.01733485528963225 0.05345766368581378 -0.6091105711321088 0.07198822699235832 -0.01733485528963225 0.07198822699235832 -0.19797393294356078" free_energy=-15.99736679 pbc="T T T" -Li 1.39251604 2.47499708 3.07094209 0.00058682 0.00061270 0.00072498 -S 2.81624896 1.81048060 1.62459776 -0.00034597 -0.00042270 -0.00031745 -S 2.29487899 3.59611202 1.17586302 0.00021694 0.00041858 0.00014993 -Sc 0.10923149 0.69886979 1.62788771 -0.00045779 -0.00060858 -0.00055746 -16 -Lattice="7.20953239 -3.2e-07 -3.2e-07 0.0 7.20953239 -3.2e-07 0.0 0.0 7.20953239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.39651789 stress="-0.04109182293967475 0.0051436142326712455 -0.008196813877762459 0.0051436142326712455 -0.016113185665578775 -0.027107355990698526 -0.008196813877762459 -0.027107355990698526 -0.031697687446370214" free_energy=-72.51734108 pbc="T T T" -Sc 2.32986839 4.84010577 2.03218468 -0.00302843 1.73033837 0.43817811 -Sc 0.60079434 2.40317741 1.80238296 -0.63397811 -1.22476516 1.42211770 -Sc 4.80635495 5.40714908 3.60476574 1.17365114 0.50935008 -0.40676741 -Sc 1.20158876 -0.00000005 0.60079429 -0.68239912 0.85283282 -1.35597005 -S 1.20158876 -0.00000005 3.00397180 0.20232257 -0.85752443 -1.05008124 -S 0.60079434 0.60079432 5.40714924 1.10355391 -0.43647388 1.26498341 -S 5.40714929 0.60079410 4.80635468 -1.22768529 -1.89694200 -1.28064143 -S 4.80635495 3.00397164 4.80635460 0.63729385 2.94520263 -0.35758079 -S 6.60873805 4.80635466 4.80635444 -0.37557814 -0.46504767 1.98522163 -S 6.60873805 1.80238280 -0.00000037 -0.99314018 -0.31724597 -0.71113280 -S 4.20556054 1.20158857 3.00397161 -0.06770864 -1.05721415 -0.00315447 -S 1.20158876 3.60476614 3.60476598 1.09221597 0.51765254 1.48733931 -Li 1.20158876 4.80635490 6.60873778 -0.48194776 -1.00349124 -1.06809671 -Li 3.00397185 2.40317731 1.20158852 1.57123988 -0.76455765 -0.28597641 -Li 3.00397185 6.60873791 4.80635452 -1.05908132 1.37936572 0.55471913 -Li 5.40714929 3.60476595 1.20158836 -0.25573034 0.08851999 -0.63315797 -16 -Lattice="7.20953239 -3.2e-07 -3.2e-07 0.0 7.20953239 -3.2e-07 0.0 0.0 7.20953239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.39651789 stress="-0.04109182293967475 0.0051436142326712455 -0.008196813877762459 0.0051436142326712455 -0.016113185665578775 -0.027107355990698526 -0.008196813877762459 -0.027107355990698526 -0.031697687446370214" free_energy=-72.51734108 pbc="T T T" -Sc 2.32986839 4.84010577 2.03218468 -0.00302843 1.73033837 0.43817811 -Sc 0.60079434 2.40317741 1.80238296 -0.63397811 -1.22476516 1.42211770 -Sc 4.80635495 5.40714908 3.60476574 1.17365114 0.50935008 -0.40676741 -Sc 1.20158876 -0.00000005 0.60079429 -0.68239912 0.85283282 -1.35597005 -S 1.20158876 -0.00000005 3.00397180 0.20232257 -0.85752443 -1.05008124 -S 0.60079434 0.60079432 5.40714924 1.10355391 -0.43647388 1.26498341 -S 5.40714929 0.60079410 4.80635468 -1.22768529 -1.89694200 -1.28064143 -S 4.80635495 3.00397164 4.80635460 0.63729385 2.94520263 -0.35758079 -S 6.60873805 4.80635466 4.80635444 -0.37557814 -0.46504767 1.98522163 -S 6.60873805 1.80238280 -0.00000037 -0.99314018 -0.31724597 -0.71113280 -S 4.20556054 1.20158857 3.00397161 -0.06770864 -1.05721415 -0.00315447 -S 1.20158876 3.60476614 3.60476598 1.09221597 0.51765254 1.48733931 -Li 1.20158876 4.80635490 6.60873778 -0.48194776 -1.00349124 -1.06809671 -Li 3.00397185 2.40317731 1.20158852 1.57123988 -0.76455765 -0.28597641 -Li 3.00397185 6.60873791 4.80635452 -1.05908132 1.37936572 0.55471913 -Li 5.40714929 3.60476595 1.20158836 -0.25573034 0.08851999 -0.63315797 -4 -Lattice="4.08018986 -1.8e-07 -1.8e-07 0.0 4.08018986 -1.8e-07 0.0 0.0 4.08018986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.88330263 stress="-0.24693944946746788 -0.08283221308255906 -0.04256115960296005 -0.08283221308255906 -0.1585984405783685 -0.03598392664799519 -0.04256115960296005 -0.03598392664799519 -0.23600114483707738" free_energy=-16.90197205 pbc="T T T" -Sc 3.32887684 0.00396078 3.96527443 2.17901012 -0.13207916 5.43518325 -Li 0.81093973 3.36453529 2.11961557 -4.06601085 -1.76996001 -0.73096027 -S 2.45021448 4.00904197 2.13110695 -0.46692353 0.16466577 -3.34912953 -S 3.67217087 1.63207611 1.63207616 2.35392426 1.73737339 -1.35509345 -4 -Lattice="4.08018986 -1.8e-07 -1.8e-07 0.0 4.08018986 -1.8e-07 0.0 0.0 4.08018986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.9404667 stress="-0.052983473106487614 5.8871355863938977e-05 0.0026068394618781344 5.8871355863938977e-05 -0.05431319956881498 -0.009732373539575245 0.0026068394618781344 -0.009732373539575245 -0.2685061316181203" free_energy=-19.9435386 pbc="T T T" -Sc 4.10431015 -0.26497587 3.99194583 -0.00124422 -0.00624378 -0.00170531 -Li 0.00508204 3.74499276 1.95320165 0.00222457 0.00772497 -0.00163272 -S 2.05649631 3.78312114 2.80909907 0.00017209 -0.00291036 -0.00430120 -S 4.09631342 1.74647609 1.09382659 -0.00115245 0.00142917 0.00763923 -4 -Lattice="3.83796308 -4.098e-05 -0.00259335 -4.464e-05 3.83796475 0.00932628 0.00395743 -0.01533204 5.79031043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.38188236 stress="-8.856826279810861e-07 2.2352716632525714e-07 1.5262736756069885e-06 2.2352716632525714e-07 1.5181097816703333e-06 -7.738404018034713e-06 1.5262736756069885e-06 -7.738404018034713e-06 -2.0008717880300255e-06" free_energy=-23.38188238 pbc="T T T" -Sc 0.01820420 3.54217587 5.67392424 0.00017710 0.00066916 -0.00016538 -Li 0.01620707 3.55054797 2.77878279 -0.00000543 0.00004020 0.00002704 -S 1.93617948 3.54801633 4.20596654 0.00005877 -0.00076480 0.00022110 -S 0.01586206 1.63494618 1.34558505 -0.00023043 0.00005544 -0.00008276 -4 -Lattice="3.88937009 -1.8e-07 -0.22753567 0.0 5.75026411 -2.5e-07 0.0 0.0 3.35490192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.03473037 stress="-0.19049859969720515 0.03175356455057817 -0.027643812776324845 0.03175356455057817 -0.03586752051799757 0.027364532755513794 -0.027643812776324845 0.027364532755513794 -0.04408142638152769" free_energy=-19.05087265 pbc="T T T" -Sc 0.22963362 1.71526185 0.94677719 -3.08928559 0.37523146 -2.67157655 -Li 1.94424854 4.19439033 1.32766946 0.03327805 -0.17629995 -0.27686798 -S 1.99655287 0.85669524 1.81867564 2.77358693 2.79265682 2.35684639 -S 0.00000000 5.17523770 2.01294136 0.28242062 -2.99158833 0.59159814 -4 -Lattice="3.88937009 -1.8e-07 -0.22753567 0.0 5.75026411 -2.5e-07 0.0 0.0 3.35490192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.90560885 stress="0.014793409192405562 5.107364502619011e-07 -0.01584627488030813 5.107364502619011e-07 0.02715914431348567 7.514527327198408e-07 -0.01584627488030813 7.514527327198408e-07 0.02330370328419662" free_energy=-22.93697243 pbc="T T T" -Sc 0.07366704 1.54753045 0.74139754 -0.00664105 0.00146246 0.00580986 -Li 2.00830106 4.42301048 0.64241808 0.00521204 -0.00110776 -0.00731199 -S 2.01748188 1.54907500 2.30583308 -0.00094590 -0.00537251 -0.00245967 -S 0.07098505 4.42196920 2.41641502 0.00237491 0.00501781 0.00396180 -4 -Lattice="3.92002202 3.19e-05 -0.11693135 3.751e-05 5.26970633 -0.00017637 0.09310865 -0.00010815 3.28186031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.13373267 stress="-1.937776996427384e-05 4.258395679618196e-05 -3.962563750824144e-05 4.258395679618196e-05 -1.9841876099856272e-05 4.6394429325079316e-05 -3.962563750824144e-05 4.6394429325079316e-05 -2.8431191298531777e-05" free_energy=-23.15578729 pbc="T T T" -Sc 0.09159056 1.41843056 0.73038223 0.00006266 -0.00016087 0.00058703 -Li 2.05166125 4.05331406 0.67182435 -0.00005699 -0.00003554 -0.00044879 -S 2.09816005 1.41842548 2.31288669 0.00008258 0.00007469 0.00050212 -S 0.13820093 4.05326934 2.37095115 -0.00008826 0.00012173 -0.00064036 -4 -Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.00513007 stress="-0.16213222169619118 -0.08861082479103419 -0.08568112713531864 -0.08861082479103419 -0.2239524147349236 0.006169110728294558 -0.08568112713531864 0.006169110728294558 -0.0611966485636538" free_energy=-17.02793026 pbc="T T T" -Sc 2.34625763 1.38552672 1.00573162 -7.52740599 -2.34868858 -5.70381160 -Li 1.50866261 3.73083303 2.14021048 0.26869919 -1.23976586 1.34862589 -S 3.95618988 2.34935772 1.69785018 6.82517898 4.67568357 1.76388560 -S 3.77702357 0.41966946 2.51801591 0.43352781 -1.08722913 2.59130011 -4 -Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.32517209 stress="0.12569472069155785 -2.231315170617674e-05 -2.2050022164447754e-05 -2.231315170617674e-05 -0.06740756877732616 0.001680700345418497 -2.2050022164447754e-05 0.001680700345418497 -0.06740401543624872" free_energy=-20.41350266 pbc="T T T" -Sc 1.84841507 1.44585818 0.26887177 0.00010655 -0.00453463 -0.00558429 -Li 1.84684782 3.54457157 2.36496738 0.00097196 -0.00113739 0.00586872 -S 3.94589753 2.51590457 1.33390164 -0.00341694 0.00110078 -0.00142247 -S 3.94697327 0.37905256 3.39406736 0.00233843 0.00457124 0.00113804 -4 -Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.32517209 stress="0.12569472069155785 -2.231315170617674e-05 -2.2050022164447754e-05 -2.231315170617674e-05 -0.06740756877732616 0.001680700345418497 -2.2050022164447754e-05 0.001680700345418497 -0.06740401543624872" free_energy=-20.41350266 pbc="T T T" -Sc 1.84841507 1.44585818 0.26887177 0.00010655 -0.00453463 -0.00558429 -Li 1.84684782 3.54457157 2.36496738 0.00097196 -0.00113739 0.00586872 -S 3.94589753 2.51590457 1.33390164 -0.00341694 0.00110078 -0.00142247 -S 3.94697327 0.37905256 3.39406736 0.00233843 0.00457124 0.00113804 +Lattice="6.4588102 -3.4e-07 -1.27880024 0.0 4.94851896 -2.2e-07 0.0 0.0 4.54485769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.484413146972656 pbc="T T T" +Li -0.90932949 4.55305426 1.17622854 -0.04907896 0.14361246 0.71777505 +Li 5.02486656 3.57428420 1.32990760 0.25141832 -0.20535779 -0.53422666 +Li 6.61261004 2.43251174 2.34670231 -0.27748960 0.03428620 -0.21869186 +S 2.15700318 1.89676003 3.49404060 0.23976719 0.43946147 0.27720246 +S 2.65207938 4.50619135 3.36358668 -1.78447247 0.48977000 -0.25842777 +S -0.02098545 2.37955878 1.28364716 0.83625543 -0.09959269 -0.23349859 +S 4.35239843 3.36309441 3.29102673 1.20549834 -0.97141898 -0.45977327 +S -0.19088071 0.56986467 2.74384631 -1.31855726 -0.53875899 0.70721650 +S 6.93180431 4.37307423 3.04393635 0.99551010 -0.12779039 1.12024844 +Sc 4.40901055 1.03968380 2.93652583 0.45634112 -0.08946289 -0.31579995 +Sc 1.92352501 0.68707706 1.19264776 -1.02690458 0.14493102 -0.32221800 +Sc 2.46850565 3.11715327 1.16588297 0.47171131 0.78031963 -0.47980517 +16 +Lattice="4.47359934 -2.58283413 -2.3e-07 0.0 5.16566774 -2.3e-07 0.0 0.0 14.54363624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.79753112792969 pbc="T T T" +Sc 3.32590494 -0.22598266 2.85148412 -0.11368794 -0.37822944 -1.59416580 +Sc 4.10079941 0.21523591 -0.00000033 -1.10006583 0.81535292 0.40560889 +Sc 4.10079941 2.36759748 6.05984806 1.61689591 -0.84799081 1.82043421 +Sc 4.10079941 -2.36759796 10.90772697 1.56645918 -1.05386448 -1.04870355 +S 0.37279993 3.22854234 9.69575737 0.15762256 0.05672437 -0.22636598 +S 4.10079941 -1.93712567 8.48378753 -0.63355422 0.37481761 -1.52525699 +S 3.35519950 -1.07618096 4.84787849 -1.69160140 2.64249659 2.80301428 +S 0.00000000 0.00000000 3.63590906 1.37250781 -1.49526954 -1.36055732 +S 0.00000000 0.00000000 0.00000000 0.41256505 0.90232420 0.01864943 +S 0.37279993 3.22854234 12.11969665 -0.56324202 0.53626800 0.13701844 +S 1.11839983 1.50665304 13.33166645 1.64257646 -1.93239594 -0.90268666 +S 2.60959960 1.93712528 2.42393913 -1.00519204 1.28332233 -0.20255791 +Li 1.11839983 2.79806998 7.27181791 0.34580991 -0.33114880 1.21130359 +Li 2.98239957 0.43047215 7.27181787 -0.65724921 -1.34949720 1.03614485 +Li 2.60959960 -0.64570859 12.11969665 -1.08511305 0.91672909 0.34564680 +Li 1.49119977 2.15236146 4.84787849 -0.26473129 -0.13963957 -0.91752595 +16 +Lattice="4.47359934 -2.58283413 -2.3e-07 0.0 5.16566774 -2.3e-07 0.0 0.0 14.54363624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.79753112792969 pbc="T T T" +Sc 3.32590494 -0.22598266 2.85148412 -0.11368794 -0.37822944 -1.59416580 +Sc 4.10079941 0.21523591 -0.00000033 -1.10006583 0.81535292 0.40560889 +Sc 4.10079941 2.36759748 6.05984806 1.61689591 -0.84799081 1.82043421 +Sc 4.10079941 -2.36759796 10.90772697 1.56645918 -1.05386448 -1.04870355 +S 0.37279993 3.22854234 9.69575737 0.15762256 0.05672437 -0.22636598 +S 4.10079941 -1.93712567 8.48378753 -0.63355422 0.37481761 -1.52525699 +S 3.35519950 -1.07618096 4.84787849 -1.69160140 2.64249659 2.80301428 +S 0.00000000 0.00000000 3.63590906 1.37250781 -1.49526954 -1.36055732 +S 0.00000000 0.00000000 0.00000000 0.41256505 0.90232420 0.01864943 +S 0.37279993 3.22854234 12.11969665 -0.56324202 0.53626800 0.13701844 +S 1.11839983 1.50665304 13.33166645 1.64257646 -1.93239594 -0.90268666 +S 2.60959960 1.93712528 2.42393913 -1.00519204 1.28332233 -0.20255791 +Li 1.11839983 2.79806998 7.27181791 0.34580991 -0.33114880 1.21130359 +Li 2.98239957 0.43047215 7.27181787 -0.65724921 -1.34949720 1.03614485 +Li 2.60959960 -0.64570859 12.11969665 -1.08511305 0.91672909 0.34564680 +Li 1.49119977 2.15236146 4.84787849 -0.26473129 -0.13963957 -0.91752595 +4 +Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.767070770263672 pbc="T T T" +Li 1.53028500 1.24745523 4.57855929 0.11443865 -0.12839694 -0.21723229 +S 0.56311700 2.64976114 3.10823099 -10.28454018 -7.18330908 4.34266567 +S 2.82361010 2.48725487 2.75090323 12.95680618 1.60598218 1.78113306 +Sc 1.75915921 1.13643680 2.00509046 -2.78670406 5.70572281 -5.90656662 +4 +Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.65597915649414 pbc="T T T" +Li 1.66697955 1.14480520 4.75004773 0.01360429 -0.00755958 0.00844787 +S -0.11759694 2.15563851 3.23624469 -0.61172330 0.78223610 -1.08105659 +S 3.45652212 3.07679831 2.20795683 0.58125764 -0.78402227 1.08756900 +Sc 1.67026654 1.14366604 2.24853470 0.01686120 0.00934571 -0.01496034 +4 +Lattice="3.51831843 1.09183673 1.63007689 0.0 2.9525922 0.94006133 0.0 0.0 5.01019874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.65597915649414 pbc="T T T" +Li 1.66697955 1.14480520 4.75004773 0.01360429 -0.00755958 0.00844787 +S -0.11759694 2.15563851 3.23624469 -0.61172330 0.78223610 -1.08105659 +S 3.45652212 3.07679831 2.20795683 0.58125764 -0.78402227 1.08756900 +Sc 1.67026654 1.14366604 2.24853470 0.01686120 0.00934571 -0.01496034 +4 +Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.319696426391602 pbc="T T T" +Li 3.16247800 1.81435977 2.83272289 -1.45049739 -1.19800270 0.35979390 +S 1.95406670 3.84086514 1.58253221 6.49540281 -2.65468574 -11.04227638 +S 0.53935611 2.58516320 2.26804443 -7.79025173 9.66400146 1.25088227 +Sc 1.50348028 1.00582475 2.38416308 2.74534559 -5.81131363 9.43159866 +4 +Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.154150009155273 pbc="T T T" +Li 2.89724212 2.10245301 2.73300377 0.17022371 0.23041879 0.09227957 +S 2.48733251 3.47647990 1.21297475 -0.14006001 0.55394149 -0.05994445 +S 0.37675626 2.93863149 2.42561916 -0.23128366 -0.94042385 0.21501875 +Sc 1.39805019 0.72864842 2.69586495 0.20111957 0.15606260 -0.24735388 +4 +Lattice="3.75870069 0.6105769 0.74080575 0.0 3.80796994 0.74080575 0.0 0.0 3.87935925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.154150009155273 pbc="T T T" +Li 2.89724212 2.10245301 2.73300377 0.17022371 0.23041879 0.09227957 +S 2.48733251 3.47647990 1.21297475 -0.14006001 0.55394149 -0.05994445 +S 0.37675626 2.93863149 2.42561916 -0.23128366 -0.94042385 0.21501875 +Sc 1.39805019 0.72864842 2.69586495 0.20111957 0.15606260 -0.24735388 +4 +Lattice="3.65942575 -0.14366576 -0.13834125 0.0 3.66224475 -0.13834125 0.0 0.0 3.66485674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.355813980102539 pbc="T T T" +Li 3.29046927 1.64537258 -0.14691559 0.05833316 -2.70289326 -0.09729439 +S 0.36794563 0.69663813 1.74294507 -0.68831599 -5.29156017 -2.87712741 +S 1.92582828 1.05611758 2.10402294 -0.18946409 -3.08902001 3.28723097 +Sc 3.29348317 2.32664602 1.67345457 0.81944740 11.08347225 -0.31280950 +4 +Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.177433013916016 pbc="T T T" +Sc 1.55931762 2.15772324 0.67045763 1.19866252 -0.65559995 1.06406379 +Li 2.01165751 2.37723441 4.20451490 2.25203252 2.56592941 5.06946850 +S 0.49200429 1.48650965 3.94678587 -1.03021383 -5.07123852 -2.49756145 +S 0.88776918 3.35941918 2.80181624 -2.42048120 3.16090798 -3.63597107 +4 +Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.218795776367188 pbc="T T T" +Sc 2.11084103 2.33764096 0.80517300 0.01046389 -0.01642794 -0.07296708 +Li 1.73876880 2.71495935 4.29518175 0.03134737 -0.03829151 0.07194683 +S 0.38920357 0.54667698 4.46231524 -0.00753152 0.00798842 -0.04820587 +S 0.71193522 3.78160920 2.06090465 -0.03427988 0.04673083 0.04922616 +4 +Lattice="2.95923061 0.49775762 -0.8214097 0.0 3.56676877 1.21277399 0.0 0.0 7.3194838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.218795776367188 pbc="T T T" +Sc 2.11084103 2.33764096 0.80517300 0.01046389 -0.01642794 -0.07296708 +Li 1.73876880 2.71495935 4.29518175 0.03134737 -0.03829151 0.07194683 +S 0.38920357 0.54667698 4.46231524 -0.00753152 0.00798842 -0.04820587 +S 0.71193522 3.78160920 2.06090465 -0.03427988 0.04673083 0.04922616 +4 +Lattice="2.79174337 1.13608913 -0.21983787 0.0 4.25027276 -1.23411675 0.0 0.0 5.77357614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.986832618713379 pbc="T T T" +Sc 2.25387004 1.19746351 4.48368700 -2.49122071 2.05996513 7.27725554 +Li 1.40778671 1.58135245 2.30791044 2.20796299 -1.44167781 -5.14942408 +S 2.77369927 2.95327349 3.10826986 -0.52671266 0.98801255 4.60997200 +S 1.11669735 3.85465386 2.22994380 0.80997038 -1.60630000 -6.73780251 +4 +Lattice="2.79174337 1.13608913 -0.21983787 0.0 4.25027276 -1.23411675 0.0 0.0 5.77357614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67249298095703 pbc="T T T" +Sc 1.98651801 1.58085776 4.91420180 -0.20276728 -0.47705895 -0.10375873 +Li 1.79044187 1.06279893 1.85258040 0.12868196 0.10444839 0.06504643 +S 2.69986059 2.94266001 3.07540081 -0.35531008 0.66919065 0.57202631 +S 1.07523290 4.00042665 2.28762807 0.42939550 -0.29658052 -0.53331411 +4 +Lattice="3.43735502 1.2722492 -0.09857493 0.61649981 3.57301657 -0.56360625 -0.19417351 0.98160388 6.12733905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.372758865356445 pbc="T T T" +Sc 2.22971134 2.22991546 5.43642620 0.00024152 -0.00032455 -0.00001916 +Li 2.32749250 1.73832620 2.37290790 0.00032961 -0.00001483 -0.00047725 +S 0.18985633 2.33681099 3.86102084 0.00099163 -0.01344658 -0.07504274 +S 1.64306078 3.44198800 0.41949496 -0.00156279 0.01378597 0.07553921 +4 +Lattice="3.43735502 1.2722492 -0.09857493 0.61649981 3.57301657 -0.56360625 -0.19417351 0.98160388 6.12733905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.372758865356445 pbc="T T T" +Sc 2.22971134 2.22991546 5.43642620 0.00024152 -0.00032455 -0.00001916 +Li 2.32749250 1.73832620 2.37290790 0.00032961 -0.00001483 -0.00047725 +S 0.18985633 2.33681099 3.86102084 0.00099163 -0.01344658 -0.07504274 +S 1.64306078 3.44198800 0.41949496 -0.00156279 0.01378597 0.07553921 +4 +Lattice="3.74293524 -2.16098496 -1.9e-07 0.0 4.32196949 -1.9e-07 0.0 0.0 4.19434458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.757691383361816 pbc="T T T" +Sc 3.45722352 1.79635978 2.52310189 -4.15500307 0.02523057 2.94217992 +Li 1.85265930 0.30024115 2.38126684 -1.88206863 1.87228966 0.59244013 +S 1.26775039 2.66569387 2.51977377 4.26074505 -4.97204018 2.22936702 +S 3.36864172 -0.64829523 1.67773828 1.77632701 3.07452106 -5.76398659 +4 +Lattice="3.74293524 -2.16098496 -1.9e-07 0.0 4.32196949 -1.9e-07 0.0 0.0 4.19434458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.403844833374023 pbc="T T T" +Sc 3.31162577 1.93906908 2.41226026 0.48489797 -1.01604187 0.06857006 +Li 1.77980040 0.08327904 2.19823702 0.21449983 -0.04928887 0.04519033 +S 1.37679127 2.54701295 3.38975302 -0.56128919 0.48506331 0.05116850 +S 3.47805748 -0.45536150 1.10163048 -0.13810806 0.58026791 -0.16492911 +4 +Lattice="4.1745366 -1.18385536 0.01676391 0.93585182 4.2359637 0.00868142 -0.01798076 -0.00430217 4.10824454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.436464309692383 pbc="T T T" +Sc 4.57474203 2.38924769 2.25166770 -0.00032400 0.00011845 0.00155383 +Li 2.01944201 0.86334119 2.23816025 0.00036725 -0.00042518 -0.00060415 +S 2.48262601 2.98001526 3.36692332 -0.00087888 -0.00008978 0.15774907 +S 4.11162088 0.27249042 1.12263612 0.00083560 0.00039655 -0.15869874 +4 +Lattice="3.44138018 -1.23310005 -1.3023049 0.0 3.51176339 -1.50516124 0.0 0.0 5.76407359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.217979431152344 pbc="T T T" +Sc 0.79808074 2.99620995 -0.90023696 1.40819216 1.46809137 -0.62208867 +Li 2.71150574 -0.13737541 2.92702402 1.76261258 -0.92401838 -1.99788702 +S 0.99719814 0.10197799 3.58099623 -4.15211201 -0.10561504 0.07980657 +S 2.75310414 0.63530371 -0.70960861 0.98130673 -0.43845779 2.54016900 +4 +Lattice="3.44138018 -1.23310005 -1.3023049 0.0 3.51176339 -1.50516124 0.0 0.0 5.76407359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.946754455566406 pbc="T T T" +Sc 1.15136763 3.04799290 -0.93521795 0.20781296 0.09149975 0.50955355 +Li 2.77260545 -0.36294603 3.23726946 -0.18695146 -0.19084717 -0.22247888 +S 0.74550832 -0.10751972 3.39186208 0.34477770 -0.01431847 -0.17472970 +S 2.59040739 1.01858911 -0.79573895 -0.36563936 0.11366591 -0.11234519 +4 +Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.820300102233887 pbc="T T T" +Li 2.88515850 1.85318664 0.59176374 0.46369392 1.85696089 -4.54264927 +S 1.92074476 2.30225763 2.36969264 -8.52384567 13.76351452 2.38999891 +S 2.61877885 0.96034137 2.30670973 11.40152073 -12.68096542 5.40881920 +Sc 0.76488764 0.37843810 1.52233454 -3.34136820 -2.93950915 -3.25616860 +4 +Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.00582504272461 pbc="T T T" +Li 3.00385075 2.31987626 0.36825495 -0.00048614 -0.00355276 0.15093020 +S 1.09067837 2.31940840 2.73650590 0.00300253 0.00434421 -0.00850588 +S 3.00342256 0.42833676 2.74317099 -0.00082597 -0.00622514 -0.15396467 +Sc 1.09161804 0.42660228 0.94256881 -0.00169004 0.00543359 0.01154031 +4 +Lattice="3.82443819 -1.7e-07 -1.7e-07 0.0 3.78438059 -1.7e-07 0.0 0.0 3.80583619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.00582504272461 pbc="T T T" +Li 3.00385075 2.31987626 0.36825495 -0.00048614 -0.00355276 0.15093020 +S 1.09067837 2.31940840 2.73650590 0.00300253 0.00434421 -0.00850588 +S 3.00342256 0.42833676 2.74317099 -0.00082597 -0.00622514 -0.15396467 +Sc 1.09161804 0.42660228 0.94256881 -0.00169004 0.00543359 0.01154031 +4 +Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.930876731872559 pbc="T T T" +Li 2.36390471 1.71283903 4.00260722 -2.53254437 -1.21905148 1.34986448 +S 0.22838837 1.93369882 2.15029205 4.67764235 12.98665714 9.09896564 +S 3.38584702 1.51680186 2.29839477 -5.18802166 -13.82706928 -12.43972683 +Sc 1.78428662 3.28795261 1.63339179 3.04292488 2.05946541 1.99089575 +4 +Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357983589172363 pbc="T T T" +Li 3.08779478 1.54832039 4.34927560 0.00355515 -0.62494665 0.77640617 +S -0.25294993 2.30002767 2.15303418 -0.61225337 3.45810890 -1.35638857 +S 3.28405942 1.27248216 2.44285834 -0.36954576 -2.42584920 -0.44962868 +Sc 1.64352246 3.33046205 1.13951771 0.97824401 -0.40731251 1.02961195 +4 +Lattice="3.56857324 0.74356024 0.96636787 0.0 3.64521561 0.96636787 0.0 0.0 3.7711356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.357983589172363 pbc="T T T" +Li 3.08779478 1.54832039 4.34927560 0.00355515 -0.62494665 0.77640617 +S -0.25294993 2.30002767 2.15303418 -0.61225337 3.45810890 -1.35638857 +S 3.28405942 1.27248216 2.44285834 -0.36954576 -2.42584920 -0.44962868 +Sc 1.64352246 3.33046205 1.13951771 0.97824401 -0.40731251 1.02961195 +4 +Lattice="4.13461297 -1.8e-07 -1.8e-07 0.0 3.00244547 -1.3e-07 0.0 0.0 3.72080402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.075443267822266 pbc="T T T" +Li 2.31702553 1.76906785 3.47418549 1.82527423 1.23791885 4.33409691 +S 0.14298434 2.00689490 1.63445594 -1.31975842 0.26309109 -2.66800904 +S 1.52932326 1.39841101 1.95082084 -2.05570793 1.30552244 3.68906164 +Sc 2.89422908 0.30024466 1.48832177 1.55019116 -2.80653143 -5.35514784 +4 +Lattice="3.30325442 -1.4e-07 -1.4e-07 0.0 3.30325442 -1.4e-07 0.0 0.0 4.52728242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8626728057861328 pbc="T T T" +Li 0.85960230 2.20772745 3.42443167 1.75325954 1.02960074 5.95597267 +S 0.69681802 0.62711774 1.83703891 13.57580853 17.51224709 -12.30148506 +S 3.21483079 2.70487714 1.99919252 -12.78450394 -23.56562042 -6.26197815 +Sc 2.31227809 0.99097643 2.71636958 -2.54456306 5.02377033 12.60748863 +4 +Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.128604888916016 pbc="T T T" +Li 0.82071696 1.34570594 0.65184242 1.65407491 1.11234522 -1.98931539 +S 3.14385110 2.33279874 2.03050255 -2.03149247 -4.01490545 0.25006998 +S 2.63463207 0.33327871 1.81125724 -5.51514482 3.84120321 -6.97415781 +Sc 0.73523623 0.03775939 2.25170926 5.89256287 -0.93864328 8.71340275 +4 +Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.321163177490234 pbc="T T T" +Li 0.89416518 1.31746545 0.68799044 0.30564266 0.20793425 -0.35198733 +S 3.04712757 2.49951732 1.66460490 0.30523419 2.75626707 0.37666357 +S 2.55903424 0.65236331 1.53650252 -0.39807069 -2.85595465 0.28227490 +Sc 0.83410932 -0.41980331 2.85621357 -0.21280581 -0.10824642 -0.30695054 +4 +Lattice="3.67618113 0.18879697 0.19929517 0.0 3.68102595 0.19929517 0.0 0.0 3.68641704" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.321163177490234 pbc="T T T" +Li 0.89416518 1.31746545 0.68799044 0.30564266 0.20793425 -0.35198733 +S 3.04712757 2.49951732 1.66460490 0.30523419 2.75626707 0.37666357 +S 2.55903424 0.65236331 1.53650252 -0.39807069 -2.85595465 0.28227490 +Sc 0.83410932 -0.41980331 2.85621357 -0.21280581 -0.10824642 -0.30695054 +4 +Lattice="2.70874333 -1.5638939 -1.4e-07 0.0 3.12778749 -1.4e-07 0.0 0.0 5.53491128" Properties=species:S:1:pos:R:3:forces:R:3 energy=24.993980407714844 pbc="T T T" +Li 2.13590550 1.47732541 4.37504205 -0.38919237 -0.11689006 1.19583392 +S 0.58928958 0.38298527 2.18170560 18.40209389 10.81931305 -2.24685192 +S 1.79868789 -1.00152143 2.79063343 -17.15214157 21.13779831 12.50462532 +Sc 2.43786900 1.09472576 2.21396488 -0.86075985 -31.84022522 -11.45360661 +4 +Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.000667572021484 pbc="T T T" +Sc 1.03222761 0.72701164 0.83927036 1.74575198 1.49041128 -2.42574906 +Li 2.55613588 3.34615910 1.83898553 0.44868112 -2.79789066 -0.12525803 +S 3.44022689 0.74926929 2.50825594 -5.29505157 0.88641638 1.86930549 +S 0.41377526 2.52439389 2.34050800 3.10061860 0.42106259 0.68170166 +4 +Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.536489486694336 pbc="T T T" +Sc 0.91679118 0.81274420 0.86655300 0.05457247 0.06259792 -0.10862365 +Li 2.92123408 2.98703940 1.69028092 -0.00777561 -0.00913927 0.01381397 +S 2.84204565 0.81464496 2.48535102 -0.26486808 0.19567847 0.04734982 +S 0.76229473 2.73240537 2.48483485 0.21807104 -0.24913707 0.04745983 +4 +Lattice="4.13775264 0.33580102 0.36677754 0.0 4.15135631 0.36677754 0.0 0.0 4.16752744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.536489486694336 pbc="T T T" +Sc 0.91679118 0.81274420 0.86655300 0.05457247 0.06259792 -0.10862365 +Li 2.92123408 2.98703940 1.69028092 -0.00777561 -0.00913927 0.01381397 +S 2.84204565 0.81464496 2.48535102 -0.26486808 0.19567847 0.04734982 +S 0.76229473 2.73240537 2.48483485 0.21807104 -0.24913707 0.04745983 +16 +Lattice="8.78500268 -3.8e-07 -3.8e-07 0.0 8.78500268 -3.8e-07 0.0 0.0 4.62025929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.54767608642578 pbc="T T T" +Sc 2.21095325 7.14241625 1.96568933 0.36918423 -0.72628027 1.12046444 +Sc 8.05291915 6.58875166 1.92510742 -0.51833165 0.00063573 -0.42084002 +Sc 5.12458487 6.58875179 1.54008591 0.53337008 -0.72849405 -0.88663453 +Sc 5.85666848 2.19625042 3.46519412 0.62716550 -0.30003315 3.28125286 +S 1.46416714 3.66041775 -0.00000022 0.26644647 -0.68701297 1.43424237 +S 2.92833420 2.19625054 3.46519425 1.00137877 -0.83011991 0.06919710 +S 0.73208353 2.19625064 1.54008629 -0.69659358 0.49155921 -1.38946700 +S 7.32083554 2.19625035 1.15506441 0.99399114 0.43197945 -0.42808038 +S 8.05291915 1.46416679 3.46519406 0.92024952 -1.73685241 0.57823831 +S 0.73208353 5.12458484 3.08017262 0.00950815 0.67693597 -0.09245072 +S 4.39250134 5.85666829 3.46519402 -0.73893833 -0.17241056 2.53518772 +S 4.39250134 2.19625048 1.92510777 -3.33982611 -0.05462171 -3.25467181 +Li 0.73208353 7.32083551 4.23523735 -0.33245614 0.54787046 0.20250422 +Li 6.58875201 7.32083525 4.23523710 0.15533236 1.00854659 -1.22908163 +Li 3.66041781 8.05291899 -0.00000051 0.05203149 1.57735837 -1.85344279 +Li 7.32083554 4.39250102 4.23523719 0.69748789 0.50093925 0.33358237 +16 +Lattice="8.78500268 -3.8e-07 -3.8e-07 0.0 8.78500268 -3.8e-07 0.0 0.0 4.62025929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.54767608642578 pbc="T T T" +Sc 2.21095325 7.14241625 1.96568933 0.36918423 -0.72628027 1.12046444 +Sc 8.05291915 6.58875166 1.92510742 -0.51833165 0.00063573 -0.42084002 +Sc 5.12458487 6.58875179 1.54008591 0.53337008 -0.72849405 -0.88663453 +Sc 5.85666848 2.19625042 3.46519412 0.62716550 -0.30003315 3.28125286 +S 1.46416714 3.66041775 -0.00000022 0.26644647 -0.68701297 1.43424237 +S 2.92833420 2.19625054 3.46519425 1.00137877 -0.83011991 0.06919710 +S 0.73208353 2.19625064 1.54008629 -0.69659358 0.49155921 -1.38946700 +S 7.32083554 2.19625035 1.15506441 0.99399114 0.43197945 -0.42808038 +S 8.05291915 1.46416679 3.46519406 0.92024952 -1.73685241 0.57823831 +S 0.73208353 5.12458484 3.08017262 0.00950815 0.67693597 -0.09245072 +S 4.39250134 5.85666829 3.46519402 -0.73893833 -0.17241056 2.53518772 +S 4.39250134 2.19625048 1.92510777 -3.33982611 -0.05462171 -3.25467181 +Li 0.73208353 7.32083551 4.23523735 -0.33245614 0.54787046 0.20250422 +Li 6.58875201 7.32083525 4.23523710 0.15533236 1.00854659 -1.22908163 +Li 3.66041781 8.05291899 -0.00000051 0.05203149 1.57735837 -1.85344279 +Li 7.32083554 4.39250102 4.23523719 0.69748789 0.50093925 0.33358237 +16 +Lattice="7.27797023 -3.2e-07 -3.2e-07 0.0 7.27797023 -3.2e-07 0.0 0.0 7.27797023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.59114837646484 pbc="T T T" +Sc 4.33873684 4.41457208 1.42136711 -1.87410200 0.02779295 -3.88400602 +Sc 5.45847767 1.81949232 2.42598973 2.34697843 -0.43547717 -0.75314450 +Sc 2.42599005 6.06497506 3.03248725 -2.48877001 0.52442157 -0.34065387 +Sc 3.03248762 3.03248749 3.63898485 -0.38549358 0.33627808 -1.00979412 +S 0.00000000 0.00000000 3.63898512 -0.31653044 -0.53346878 -1.19481146 +S 6.67147274 4.24548232 1.21299458 1.59055054 -1.29584026 0.91869104 +S 6.06497517 6.06497490 -0.00000053 0.35531306 -0.76939815 -0.14396358 +S 0.00000000 1.21299506 6.06497511 0.27290940 0.31535670 0.28038332 +S 0.60649749 4.85198015 6.67147250 -0.89345562 0.92755681 0.36306491 +S 1.81949256 2.42598997 5.45847749 -0.44867107 0.53012407 0.03264177 +S 1.81949256 1.21299498 -0.00000013 0.69404256 -1.19334912 0.85304117 +S 3.63898512 -0.00000016 6.67147258 -1.11881042 0.23699354 0.46455154 +Li 3.63898512 0.60649733 4.24548242 0.34834459 -0.21497989 2.27672267 +Li 4.85198018 6.67147252 2.42598955 1.73050416 0.16476795 -0.24960819 +Li 0.60649749 4.24548258 4.24548240 -0.90631968 0.11317037 0.49309787 +Li 5.45847767 4.24548237 3.63898469 1.09350979 1.26605105 1.89378715 +16 +Lattice="6.80342804 0.22687416 0.4617936 0.19975127 8.10556529 -0.41988631 0.4895188 -0.42515776 8.034101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.51226806640625 pbc="T T T" +Sc 4.37323364 4.79409787 1.03701361 -0.11752177 -0.16233957 -0.78289068 +Sc 5.64381914 2.07254484 3.19012075 0.04641731 -0.58816469 0.12298382 +Sc 2.60758218 6.96842100 3.12854414 -0.21549180 0.30464756 -0.03739724 +Sc 3.09124735 3.90649370 3.91467641 -0.04177222 0.04294258 -0.17087322 +S 0.34172682 0.03891973 3.27933019 -0.07528250 -0.00481611 -0.17796332 +S 6.43775079 3.72620034 1.72271606 0.13193910 0.13831395 -0.02103209 +S 5.30169359 6.90227596 0.16038631 0.57190275 -0.22052404 -0.08131449 +S 0.79067224 0.93152395 6.26010197 -0.57413894 0.17592835 -0.51827121 +S 0.96503927 5.61208338 7.52657223 -0.46591508 -0.15159205 0.45563325 +S 1.80747520 2.70625765 5.46440597 0.03121994 -0.22475316 0.06745386 +S 1.19856697 1.02384121 -0.02027020 0.69844776 -0.08808307 0.55942726 +S 3.28710040 -0.62880843 7.58637375 -0.54788464 0.24885970 -0.00525232 +Li 4.31340880 0.46066502 5.80368274 0.01010620 0.25230500 0.05368181 +Li 5.67441944 7.22610604 2.36527394 0.17988695 -0.00809404 -0.09161235 +Li 0.31686331 4.53428952 5.70961871 -0.06007126 -0.16827339 0.09377703 +Li 6.08192458 5.02362679 3.60826191 0.42815822 0.45364302 0.53365022 +16 +Lattice="6.80342804 0.22687416 0.4617936 0.19975127 8.10556529 -0.41988631 0.4895188 -0.42515776 8.034101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.51226806640625 pbc="T T T" +Sc 4.37323364 4.79409787 1.03701361 -0.11752177 -0.16233957 -0.78289068 +Sc 5.64381914 2.07254484 3.19012075 0.04641731 -0.58816469 0.12298382 +Sc 2.60758218 6.96842100 3.12854414 -0.21549180 0.30464756 -0.03739724 +Sc 3.09124735 3.90649370 3.91467641 -0.04177222 0.04294258 -0.17087322 +S 0.34172682 0.03891973 3.27933019 -0.07528250 -0.00481611 -0.17796332 +S 6.43775079 3.72620034 1.72271606 0.13193910 0.13831395 -0.02103209 +S 5.30169359 6.90227596 0.16038631 0.57190275 -0.22052404 -0.08131449 +S 0.79067224 0.93152395 6.26010197 -0.57413894 0.17592835 -0.51827121 +S 0.96503927 5.61208338 7.52657223 -0.46591508 -0.15159205 0.45563325 +S 1.80747520 2.70625765 5.46440597 0.03121994 -0.22475316 0.06745386 +S 1.19856697 1.02384121 -0.02027020 0.69844776 -0.08808307 0.55942726 +S 3.28710040 -0.62880843 7.58637375 -0.54788464 0.24885970 -0.00525232 +Li 4.31340880 0.46066502 5.80368274 0.01010620 0.25230500 0.05368181 +Li 5.67441944 7.22610604 2.36527394 0.17988695 -0.00809404 -0.09161235 +Li 0.31686331 4.53428952 5.70961871 -0.06007126 -0.16827339 0.09377703 +Li 6.08192458 5.02362679 3.60826191 0.42815822 0.45364302 0.53365022 +16 +Lattice="9.57031447 -5.2e-07 -2.12500017 0.0 5.04910836 -2.2e-07 0.0 0.0 6.87758815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.72813034057617 pbc="T T T" +Sc 4.90318936 4.51925663 3.35963532 -1.54366291 1.52457523 -0.12778643 +Sc 2.39257862 2.94531306 2.90754390 -0.21456945 -1.07188416 -1.37240362 +Sc 7.17773585 4.20758989 -1.59375031 -1.56290555 3.42663026 0.32332119 +Sc 8.77278830 1.68303563 -1.37478458 0.91009808 1.99894679 2.30271029 +S 0.00000000 4.20759028 0.57313214 -1.74593461 -24.48056602 16.97880745 +S 1.59505244 2.10379508 0.79209792 0.15044296 -0.85891724 -0.37293941 +S 4.78515723 0.84151782 -1.06250012 1.31035519 -1.03806496 -2.70891786 +S 5.58268341 0.84151777 1.62607829 0.52340657 0.36024749 1.10752249 +S 3.19010479 4.20759011 1.01106347 1.16711247 0.38073790 1.03244138 +S 2.39257862 2.10379504 5.20007330 0.02108322 -0.40407094 0.56250530 +S 0.79752617 3.78683123 4.40797528 -1.47794640 0.51990914 0.88107908 +S 7.17773585 2.94531280 0.12564678 0.31425887 -1.79792392 2.84032130 +Li 6.38020968 2.10379482 3.74152423 -0.48484546 -1.58020699 -0.53294283 +Li 7.97526203 4.20758985 2.81422514 0.92954183 -0.26753858 -1.47807324 +Li 0.00000000 1.26227709 5.15819106 1.07659674 -0.10006380 -0.91535044 +Li 0.00000000 0.00000000 0.00000000 0.62696803 23.38819504 -18.52029800 +16 +Lattice="9.69802332 0.85636948 -2.69916246 0.46180621 5.74646315 0.08578068 -0.35400067 0.11714164 7.39587155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.45183563232422 pbc="T T T" +Sc 5.05097618 6.03535449 3.17169042 -0.77420110 -0.27121753 -0.15085620 +Sc 1.61165909 4.03493921 2.60990500 -0.29010919 0.16965804 0.11100636 +Sc 7.23961382 5.30052108 -1.38148105 -0.18385969 0.26249230 0.25195137 +Sc 9.08384403 2.70130288 -1.46160822 0.39321256 -0.30650741 -0.34757572 +S -0.15138050 5.16521333 0.98241531 -0.05114588 -0.22074910 -0.07367001 +S 1.68656829 2.14166197 1.08444989 0.27013156 -0.19487230 -0.02473241 +S 4.87849899 0.92585261 -1.99431801 0.31865376 0.06943268 0.45458430 +S 6.38781858 1.50915979 2.28144576 0.14913401 -0.06070281 0.02877000 +S 3.68364144 4.75801771 1.67440824 0.53909123 0.11449578 -0.22698383 +S 1.87893746 3.02755980 4.88138130 -0.00311711 0.15830576 -0.12389262 +S 0.80433618 4.87053058 4.94075511 0.12602139 0.25883311 0.03554747 +S 7.88490280 3.71868738 0.39882143 -0.09426202 0.17748132 -0.07069577 +Li 6.05356022 2.64563295 4.24873523 -0.31058684 0.13334897 0.15141584 +Li 8.23209297 5.69153684 1.62976207 0.02991419 0.06089205 -0.03769748 +Li -0.41047304 2.45600325 5.03206594 -0.15533707 -0.32288176 -0.00594685 +Li 1.74227087 -0.86033007 -0.34368400 0.03646049 -0.02800903 0.02877559 +16 +Lattice="9.69802332 0.85636948 -2.69916246 0.46180621 5.74646315 0.08578068 -0.35400067 0.11714164 7.39587155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.45183563232422 pbc="T T T" +Sc 5.05097618 6.03535449 3.17169042 -0.77420110 -0.27121753 -0.15085620 +Sc 1.61165909 4.03493921 2.60990500 -0.29010919 0.16965804 0.11100636 +Sc 7.23961382 5.30052108 -1.38148105 -0.18385969 0.26249230 0.25195137 +Sc 9.08384403 2.70130288 -1.46160822 0.39321256 -0.30650741 -0.34757572 +S -0.15138050 5.16521333 0.98241531 -0.05114588 -0.22074910 -0.07367001 +S 1.68656829 2.14166197 1.08444989 0.27013156 -0.19487230 -0.02473241 +S 4.87849899 0.92585261 -1.99431801 0.31865376 0.06943268 0.45458430 +S 6.38781858 1.50915979 2.28144576 0.14913401 -0.06070281 0.02877000 +S 3.68364144 4.75801771 1.67440824 0.53909123 0.11449578 -0.22698383 +S 1.87893746 3.02755980 4.88138130 -0.00311711 0.15830576 -0.12389262 +S 0.80433618 4.87053058 4.94075511 0.12602139 0.25883311 0.03554747 +S 7.88490280 3.71868738 0.39882143 -0.09426202 0.17748132 -0.07069577 +Li 6.05356022 2.64563295 4.24873523 -0.31058684 0.13334897 0.15141584 +Li 8.23209297 5.69153684 1.62976207 0.02991419 0.06089205 -0.03769748 +Li -0.41047304 2.45600325 5.03206594 -0.15533707 -0.32288176 -0.00594685 +Li 1.74227087 -0.86033007 -0.34368400 0.03646049 -0.02800903 0.02877559 +16 +Lattice="6.95803725 -1.47384793 -1.23925271 0.0 7.11241943 -1.23925271 0.0 0.0 7.2195746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.528533935546875 pbc="T T T" +Sc 1.58586159 3.19681053 2.32002529 -2.44640303 1.84484148 -1.74889386 +Sc 4.05885504 1.51106183 2.47380566 -0.09543622 -0.75176018 -0.82007468 +Sc 1.73950931 4.96585259 -0.03599025 1.43014979 0.50463778 -0.30457127 +Sc 4.63869152 -0.98256529 3.98688128 0.66937840 0.11965728 0.54682124 +S 0.00000000 6.51971783 5.48196175 4.10513592 158.51712036 129.43051147 +S 5.79836435 -0.04280334 -1.23925271 -6.17108154 8.82633495 0.86703771 +S 6.37820084 2.79788404 -0.65561661 0.68182743 1.68202806 0.13873416 +S 6.37820084 2.20518244 2.45581048 -1.17657888 0.72832370 0.49762917 +S 4.05885504 -0.85974462 1.68362743 -0.80288619 1.47418690 0.15249303 +S 0.00000000 6.51971783 0.66891200 0.17634287 -0.78701550 6.66616297 +S 1.73950931 2.00234447 4.09015235 2.55230761 -2.65686250 2.38195086 +S 4.05885504 3.88186836 -0.94743469 -1.28002155 -1.31375599 -0.96958649 +Li 2.31934573 5.43573353 4.57051732 -0.11577362 -0.36673793 -0.67555410 +Li 4.63869152 3.75904769 3.76234400 0.46427631 -0.44861221 1.53050780 +Li 3.47901863 1.04118089 -0.92943953 0.28989255 1.03067839 -0.05237238 +Li 0.00000000 0.00000000 0.00000000 1.71887112 -168.40307617 -137.64079285 +16 +Lattice="6.52515462 -1.96616929 -1.92117322 -0.4920203 6.67858188 -1.05633046 -0.37966937 0.36982072 8.5038278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.66873168945312 pbc="T T T" +Sc 0.61647831 3.39508127 3.24660872 -0.89670444 0.33452907 0.79796708 +Sc 2.93870087 1.33711641 2.36404305 0.18281478 -0.67747796 -0.79615933 +Sc 1.89622637 4.13517022 0.48003007 0.28507945 0.73089361 -0.43102503 +Sc 4.39733472 -1.34153833 4.07313109 0.09521559 0.02525887 0.03685046 +S -0.91206576 5.82476807 5.94004411 0.07656062 -0.24095523 -0.13676921 +S 4.56622565 -0.64183847 -2.30050473 -0.18652630 -0.14728016 -0.22403674 +S 5.96276608 1.87867785 -0.94249444 0.29296660 -0.00336531 0.41190851 +S 5.24969999 2.05889092 2.86470409 0.35303915 0.62427491 0.41410699 +S 4.21278842 -0.72964489 1.67296001 -0.06121856 -0.43819749 -0.33657032 +S 0.28767497 5.63422562 1.88569554 0.27056003 -0.51439017 -0.53196716 +S 1.71163943 1.42944543 4.38036612 -0.08824390 0.78985870 0.41929483 +S 2.32223637 3.28093244 -1.67907818 -0.03906536 -0.12247220 0.21616791 +Li 1.53708909 5.64334393 5.63941586 -0.16394281 -0.00936376 0.03414995 +Li 3.41794341 3.26747206 5.07386662 0.09758994 -0.08981819 0.05867372 +Li 3.47046982 1.27824780 -1.41593841 -0.08801877 -0.09615979 0.08104189 +Li -0.03129718 1.03820469 0.94476447 -0.13010585 -0.16533472 -0.01363391 +16 +Lattice="6.52515462 -1.96616929 -1.92117322 -0.4920203 6.67858188 -1.05633046 -0.37966937 0.36982072 8.5038278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.66873168945312 pbc="T T T" +Sc 0.61647831 3.39508127 3.24660872 -0.89670444 0.33452907 0.79796708 +Sc 2.93870087 1.33711641 2.36404305 0.18281478 -0.67747796 -0.79615933 +Sc 1.89622637 4.13517022 0.48003007 0.28507945 0.73089361 -0.43102503 +Sc 4.39733472 -1.34153833 4.07313109 0.09521559 0.02525887 0.03685046 +S -0.91206576 5.82476807 5.94004411 0.07656062 -0.24095523 -0.13676921 +S 4.56622565 -0.64183847 -2.30050473 -0.18652630 -0.14728016 -0.22403674 +S 5.96276608 1.87867785 -0.94249444 0.29296660 -0.00336531 0.41190851 +S 5.24969999 2.05889092 2.86470409 0.35303915 0.62427491 0.41410699 +S 4.21278842 -0.72964489 1.67296001 -0.06121856 -0.43819749 -0.33657032 +S 0.28767497 5.63422562 1.88569554 0.27056003 -0.51439017 -0.53196716 +S 1.71163943 1.42944543 4.38036612 -0.08824390 0.78985870 0.41929483 +S 2.32223637 3.28093244 -1.67907818 -0.03906536 -0.12247220 0.21616791 +Li 1.53708909 5.64334393 5.63941586 -0.16394281 -0.00936376 0.03414995 +Li 3.41794341 3.26747206 5.07386662 0.09758994 -0.08981819 0.05867372 +Li 3.47046982 1.27824780 -1.41593841 -0.08801877 -0.09615979 0.08104189 +Li -0.03129718 1.03820469 0.94476447 -0.13010585 -0.16533472 -0.01363391 +16 +Lattice="5.14249226 1.02024727 1.46341215 0.0 8.49768098 2.24544047 0.0 0.0 7.33721583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.9510269165039 pbc="T T T" +Sc 5.09785301 1.16129770 7.67210383 1.95495617 0.07299933 0.78607672 +Sc 3.85686919 7.13844619 8.89598597 0.01332086 -1.41744876 1.91091537 +Sc 3.42832819 3.51272515 8.44986946 -0.03621268 -1.14022136 -1.16468573 +Sc 4.71395126 5.89220721 6.31990932 2.08316731 -0.92545617 0.26232105 +S 0.42854100 1.50130079 1.10762572 0.86170489 0.24645568 -2.24225903 +S 0.00000000 4.95698054 2.53270960 0.58986568 0.21520764 -1.21001744 +S 0.00000000 2.83256030 3.19421873 0.13258502 1.29836750 1.41509199 +S 0.00000000 7.78954093 5.72692835 -0.46288902 -0.77246910 0.36555061 +S 1.28562307 0.96320187 4.22158098 -0.11433643 -0.29791805 1.92015934 +S 1.28562307 6.62832255 4.49567198 0.59746635 0.41614854 0.59851277 +S 3.42832819 1.38830490 2.38559747 0.08640562 -0.49637473 -1.37540698 +S 3.42832819 4.92900534 2.70976297 -1.66460419 1.96120203 0.46999922 +Li 2.57124613 1.21826369 7.03317261 -1.33233762 0.06306991 -0.36555615 +Li 2.99978713 7.67654503 6.39346538 -1.74992967 1.41975188 -1.09504569 +Li 0.85708206 3.71074165 7.29384873 -0.33397698 0.02201991 0.64236277 +Li 2.57124613 4.75896413 5.52303422 -0.62518489 -0.66533411 -0.91801906 +16 +Lattice="6.25733712 1.53778968 1.8186832 0.90559724 8.75664257 2.60539016 0.40353698 0.2460243 7.58303093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.28795623779297 pbc="T T T" +Sc 6.72467715 1.89375149 8.16267325 0.21489526 -0.29295206 -0.08418192 +Sc 5.90082451 7.40810433 10.23394950 -0.09466559 0.59062648 0.17584702 +Sc 4.92510492 4.17792010 9.81051913 -0.76019084 -0.06908938 -0.10925303 +Sc 6.91235725 6.78823308 6.71980754 -0.20379135 0.26434290 -0.19445407 +S 0.46070882 1.48482757 0.77245725 0.07189979 -0.26474887 0.12121447 +S 1.16421211 4.83382112 2.13123125 0.37412673 -0.27347979 0.50554335 +S 1.03496965 3.25637909 3.60207818 -0.36303234 0.76031339 -0.44735605 +S 0.45823601 7.69681917 7.02262039 -0.74681646 0.21243569 -0.24077401 +S 2.34747262 1.14709703 5.18663297 0.20495036 -0.18125792 0.08790132 +S 2.07472313 7.08541921 5.43353426 0.55979609 0.05476132 -0.15061921 +S 3.93133399 1.66361915 1.44937025 -0.19708902 -0.15391451 0.33353895 +S 3.80319575 5.81950266 3.60514407 0.05082336 -0.34917229 -0.07261246 +Li 3.34398943 1.50271627 7.10915709 0.01449062 -0.11006660 -0.22432688 +Li 4.68780977 9.48405451 6.15115256 0.15177876 -0.14916895 0.02649504 +Li 1.63807250 3.71811211 7.61947767 0.57901210 -0.00336217 -0.02047059 +Li 3.81742205 5.46200851 5.87379086 0.14381245 -0.03526729 0.29350826 +16 +Lattice="6.25733712 1.53778968 1.8186832 0.90559724 8.75664257 2.60539016 0.40353698 0.2460243 7.58303093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.28795623779297 pbc="T T T" +Sc 6.72467715 1.89375149 8.16267325 0.21489526 -0.29295206 -0.08418192 +Sc 5.90082451 7.40810433 10.23394950 -0.09466559 0.59062648 0.17584702 +Sc 4.92510492 4.17792010 9.81051913 -0.76019084 -0.06908938 -0.10925303 +Sc 6.91235725 6.78823308 6.71980754 -0.20379135 0.26434290 -0.19445407 +S 0.46070882 1.48482757 0.77245725 0.07189979 -0.26474887 0.12121447 +S 1.16421211 4.83382112 2.13123125 0.37412673 -0.27347979 0.50554335 +S 1.03496965 3.25637909 3.60207818 -0.36303234 0.76031339 -0.44735605 +S 0.45823601 7.69681917 7.02262039 -0.74681646 0.21243569 -0.24077401 +S 2.34747262 1.14709703 5.18663297 0.20495036 -0.18125792 0.08790132 +S 2.07472313 7.08541921 5.43353426 0.55979609 0.05476132 -0.15061921 +S 3.93133399 1.66361915 1.44937025 -0.19708902 -0.15391451 0.33353895 +S 3.80319575 5.81950266 3.60514407 0.05082336 -0.34917229 -0.07261246 +Li 3.34398943 1.50271627 7.10915709 0.01449062 -0.11006660 -0.22432688 +Li 4.68780977 9.48405451 6.15115256 0.15177876 -0.14916895 0.02649504 +Li 1.63807250 3.71811211 7.61947767 0.57901210 -0.00336217 -0.02047059 +Li 3.81742205 5.46200851 5.87379086 0.14381245 -0.03526729 0.29350826 +16 +Lattice="5.62102447 -3.24530043 -2.8e-07 0.0 6.4906002 -2.8e-07 0.0 0.0 9.41417532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.335693359375 pbc="T T T" +Sc 2.84094429 1.51950305 8.11642994 -0.30477038 2.23958969 1.78695524 +Sc 0.93683743 0.54088331 0.78451449 -0.65409565 1.37070072 1.75587261 +Sc 4.21576835 1.89309150 5.49160184 0.70181072 -0.93557799 1.60181403 +Sc 1.87367480 -0.54088347 6.27611679 -0.08851075 -1.00076270 -3.09272718 +S 0.93683743 2.16353336 3.13805825 0.51428545 -1.84629226 -0.90503061 +S 2.81051224 2.16353321 1.56902895 -0.81762969 -0.75242865 -2.49757695 +S 4.68418704 -2.16353369 2.35354357 0.32100889 0.43099147 -1.30680335 +S 3.27893092 2.97485824 3.92257271 -1.46923399 2.38383436 -1.47159374 +S 0.46841869 4.05662513 4.70708745 1.02726960 1.27392292 1.68390059 +S 5.15260578 1.89309141 1.56902878 1.09143364 -0.51416445 -1.33931947 +S 4.68418704 -0.00000024 3.13805806 -1.31550848 0.68267304 0.37781239 +S 3.74734967 -2.16353363 5.49160205 0.20989656 0.73382521 1.18979788 +Li 0.00000000 0.00000000 7.84514607 -1.84544504 0.34741712 -0.06171589 +Li 2.34209355 -1.35220852 2.35354371 0.07523413 -0.64658672 0.59805626 +Li 4.68418704 -0.00000024 7.06063114 1.91039932 -2.12680340 0.64032513 +Li 2.34209355 -1.35220852 8.62966062 0.64385539 -1.64033854 1.04023373 +16 +Lattice="5.62102447 -3.24530043 -2.8e-07 0.0 6.4906002 -2.8e-07 0.0 0.0 9.41417532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.335693359375 pbc="T T T" +Sc 2.84094429 1.51950305 8.11642994 -0.30477038 2.23958969 1.78695524 +Sc 0.93683743 0.54088331 0.78451449 -0.65409565 1.37070072 1.75587261 +Sc 4.21576835 1.89309150 5.49160184 0.70181072 -0.93557799 1.60181403 +Sc 1.87367480 -0.54088347 6.27611679 -0.08851075 -1.00076270 -3.09272718 +S 0.93683743 2.16353336 3.13805825 0.51428545 -1.84629226 -0.90503061 +S 2.81051224 2.16353321 1.56902895 -0.81762969 -0.75242865 -2.49757695 +S 4.68418704 -2.16353369 2.35354357 0.32100889 0.43099147 -1.30680335 +S 3.27893092 2.97485824 3.92257271 -1.46923399 2.38383436 -1.47159374 +S 0.46841869 4.05662513 4.70708745 1.02726960 1.27392292 1.68390059 +S 5.15260578 1.89309141 1.56902878 1.09143364 -0.51416445 -1.33931947 +S 4.68418704 -0.00000024 3.13805806 -1.31550848 0.68267304 0.37781239 +S 3.74734967 -2.16353363 5.49160205 0.20989656 0.73382521 1.18979788 +Li 0.00000000 0.00000000 7.84514607 -1.84544504 0.34741712 -0.06171589 +Li 2.34209355 -1.35220852 2.35354371 0.07523413 -0.64658672 0.59805626 +Li 4.68418704 -0.00000024 7.06063114 1.91039932 -2.12680340 0.64032513 +Li 2.34209355 -1.35220852 8.62966062 0.64385539 -1.64033854 1.04023373 +4 +Lattice="3.04230204 -1.75647414 -1.5e-07 0.0 3.51294793 -1.5e-07 0.0 0.0 4.36928812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.577106475830078 pbc="T T T" +Li 0.91703770 1.01056360 3.37681361 -2.15824819 -0.97766322 8.86682034 +S 1.49470219 -0.51379667 2.31359971 -4.63626671 6.53977060 4.03961229 +S 2.18358555 1.49771826 2.18149668 10.26057339 -3.02724600 -0.42752886 +Sc 0.30423020 1.58082659 1.74771533 -3.46605873 -2.53486180 -12.47890377 +16 +Lattice="4.90697962 -2.83304639 -2.5e-07 0.0 5.6660922 -2.5e-07 0.0 0.0 12.08313333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.61473083496094 pbc="T T T" +Sc 0.22356543 2.57566968 11.72488098 -1.02242899 2.66305256 0.32767054 +Sc 4.49806467 2.59695867 11.07620513 1.33015966 -0.95978385 0.74791932 +Sc 3.27131976 0.94434850 8.05542197 0.13712806 -0.36703351 1.43585181 +Sc 3.68023472 3.06913308 6.04156625 -0.36720127 1.25331473 -2.08874989 +S 3.27131976 -0.94434888 4.02771086 0.14164948 -0.33248371 -0.56529319 +S 2.45348981 1.88869724 4.02771080 -0.56742120 -0.07944651 -0.13808884 +S 1.63565986 3.30522036 2.01385532 -0.45851976 0.45446071 -0.86395442 +S 1.63565986 -0.00000007 3.02078321 1.29430640 -0.91465926 1.68481374 +S 1.22674491 1.18043578 1.00692759 0.32715350 -1.91756642 -0.72168809 +S 3.68023472 -1.18043607 10.06927751 -0.86679047 0.94166493 -1.30297577 +S 2.45348981 -0.94434886 7.04849426 -1.98869693 -0.07223473 0.69760436 +S 4.49806467 1.18043562 5.03463853 0.85671026 -1.19019389 0.31051406 +Li 0.40891495 0.23608714 8.05542222 0.60125035 -0.05047858 1.02721167 +Li 4.08914967 1.41652284 2.01385522 -0.23921627 0.08895409 0.70687234 +Li 0.40891495 2.59695891 7.04849426 1.20569873 0.19881992 -0.72564721 +Li 2.04457486 2.12478443 10.06927748 -0.38378164 0.28361365 -0.53205985 +16 +Lattice="4.59489985 -2.94854797 -0.33146112 0.36252469 6.4546319 0.14628471 -0.60418326 0.238952 13.13984185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.87242126464844 pbc="T T T" +Sc 0.27625763 3.08085268 12.95607971 0.30681822 0.51348531 0.23728251 +Sc 3.77873186 3.69822411 11.86059721 -0.33879802 -0.67130029 -0.19847731 +Sc 2.52839790 0.87164789 8.97271289 -0.29926920 0.37412402 -0.20857832 +Sc 3.28429509 3.93126552 6.34864506 0.11585727 0.66536021 -0.53971344 +S 3.71773832 -1.00305035 4.36310008 0.33037603 -0.02418891 0.65289074 +S 2.70885183 2.44917360 4.39525653 -0.75778937 -0.16371134 0.13082702 +S 1.15073075 4.10368447 1.68512236 -0.07866646 -0.14116675 -0.19278596 +S 2.25669235 0.15782211 3.66242418 -0.07042126 0.11947143 0.21588500 +S 0.79490215 0.63048598 0.64371098 0.30754226 0.00165176 0.25361341 +S 3.08104674 -0.43286326 10.94227009 -0.28532615 0.03450457 -0.20916952 +S 1.68451752 -0.96958828 7.68712067 0.15788373 -0.27366266 0.18456556 +S 4.61640246 2.21698055 5.18486914 0.66360348 -0.31037882 -0.28223464 +Li -0.05116594 -0.61137418 9.19656154 -0.21909675 0.19720268 0.20758004 +Li 3.90293188 2.21005225 2.29673658 -0.09434380 0.05276852 0.01009542 +Li 0.25467129 3.69453403 7.29505982 0.02035261 -0.33257815 -0.26589525 +Li 0.70753344 3.03508204 10.05805543 0.24127743 -0.04158152 0.00411452 +16 +Lattice="4.59489985 -2.94854797 -0.33146112 0.36252469 6.4546319 0.14628471 -0.60418326 0.238952 13.13984185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.87242126464844 pbc="T T T" +Sc 0.27625763 3.08085268 12.95607971 0.30681822 0.51348531 0.23728251 +Sc 3.77873186 3.69822411 11.86059721 -0.33879802 -0.67130029 -0.19847731 +Sc 2.52839790 0.87164789 8.97271289 -0.29926920 0.37412402 -0.20857832 +Sc 3.28429509 3.93126552 6.34864506 0.11585727 0.66536021 -0.53971344 +S 3.71773832 -1.00305035 4.36310008 0.33037603 -0.02418891 0.65289074 +S 2.70885183 2.44917360 4.39525653 -0.75778937 -0.16371134 0.13082702 +S 1.15073075 4.10368447 1.68512236 -0.07866646 -0.14116675 -0.19278596 +S 2.25669235 0.15782211 3.66242418 -0.07042126 0.11947143 0.21588500 +S 0.79490215 0.63048598 0.64371098 0.30754226 0.00165176 0.25361341 +S 3.08104674 -0.43286326 10.94227009 -0.28532615 0.03450457 -0.20916952 +S 1.68451752 -0.96958828 7.68712067 0.15788373 -0.27366266 0.18456556 +S 4.61640246 2.21698055 5.18486914 0.66360348 -0.31037882 -0.28223464 +Li -0.05116594 -0.61137418 9.19656154 -0.21909675 0.19720268 0.20758004 +Li 3.90293188 2.21005225 2.29673658 -0.09434380 0.05276852 0.01009542 +Li 0.25467129 3.69453403 7.29505982 0.02035261 -0.33257815 -0.26589525 +Li 0.70753344 3.03508204 10.05805543 0.24127743 -0.04158152 0.00411452 +4 +Lattice="2.15498913 -3.86482759 -2.33193428 0.0 4.42502773 -2.33193428 0.0 0.0 5.00187844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.720100402832031 pbc="T T T" +Li 1.92066391 -3.38462301 -0.25774550 -0.11309588 -0.72059596 2.98053813 +S 0.37749085 2.67459837 2.35977155 0.71143293 0.11855771 -1.34124959 +S 1.63926166 -2.10084247 2.13481699 0.35812092 37.69577789 -15.33649445 +Sc 1.50849239 0.93536823 0.36157037 -0.95645857 -37.09373856 13.69720268 +4 +Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67140769958496 pbc="T T T" +Sc 3.10588359 -0.52193042 0.42270638 -2.92974496 0.69266087 -1.43729866 +Li 0.56499503 3.83667097 1.80402258 0.92742300 -0.62556779 0.37925011 +S 2.43342787 1.82969147 2.45096570 0.09977417 -0.09967834 0.35295910 +S 0.00000000 1.37201423 2.38247739 1.90254819 0.03258500 0.70508933 +4 +Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.660371780395508 pbc="T T T" +Sc 2.82600015 -0.43742286 0.27590065 -0.33921611 -0.22202319 -0.00137931 +Li 0.65475618 3.64560500 2.26219601 0.39120474 0.48129061 -0.00072139 +S 2.37360708 1.92891209 2.26125515 -0.37459671 -0.22744781 -0.00073712 +S 0.24994307 1.37935202 2.26082025 0.32260826 -0.03181978 0.00283793 +4 +Lattice="3.96066379 -2.28669061 -2e-07 0.0 4.57338077 -2e-07 0.0 0.0 3.97079555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.660371780395508 pbc="T T T" +Sc 2.82600015 -0.43742286 0.27590065 -0.33921611 -0.22202319 -0.00137931 +Li 0.65475618 3.64560500 2.26219601 0.39120474 0.48129061 -0.00072139 +S 2.37360708 1.92891209 2.26125515 -0.37459671 -0.22744781 -0.00073712 +S 0.24994307 1.37935202 2.26082025 0.32260826 -0.03181978 0.00283793 +4 +Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.985809326171875 pbc="T T T" +Sc 3.38449072 1.91333482 0.00907969 -2.56602669 -7.84774399 -5.04438448 +Li 1.59946463 2.28570309 2.04191762 -2.59370661 0.36991447 -0.95908076 +S 4.07819267 -1.81033330 1.43727729 5.02294922 6.44824553 5.77310085 +S 2.47434127 0.00000014 1.99769056 0.13678354 1.02958381 0.23036495 +4 +Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.34975814819336 pbc="T T T" +Sc 3.71551036 1.30750612 0.12197252 0.42048508 -0.23996368 0.00484383 +Li 1.63471793 2.50849083 1.79107532 -0.08231652 0.05045152 -0.00954969 +S 3.90741054 -1.68372399 1.78632885 -0.35369056 -0.23783267 0.00285015 +S 2.27885041 0.25643178 1.78658846 0.01552238 0.42734516 0.00185582 +4 +Lattice="4.12390212 -2.38093632 -2.1e-07 0.0 4.76187216 -2.1e-07 0.0 0.0 3.32948347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.34975814819336 pbc="T T T" +Sc 3.71551036 1.30750612 0.12197252 0.42048508 -0.23996368 0.00484383 +Li 1.63471793 2.50849083 1.79107532 -0.08231652 0.05045152 -0.00954969 +S 3.90741054 -1.68372399 1.78632885 -0.35369056 -0.23783267 0.00285015 +S 2.27885041 0.25643178 1.78658846 0.01552238 0.42734516 0.00185582 +4 +Lattice="4.23056348 -1.8e-07 -1.8e-07 0.0 4.23056348 -1.8e-07 0.0 0.0 4.23056348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.79518699645996 pbc="T T T" +Sc 0.99995282 0.88264188 3.48240851 2.42893720 -1.15826130 2.24331093 +Li 2.99297635 3.48578264 1.75514633 -0.65146869 1.61675167 -0.80694759 +S 3.48455565 1.54233634 2.18262812 -3.51701880 -3.01932764 -1.02943587 +S 0.84611270 2.96139448 2.53833826 1.73955083 2.56083727 -0.40692776 +4 +Lattice="4.23056348 -1.8e-07 -1.8e-07 0.0 4.23056348 -1.8e-07 0.0 0.0 4.23056348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.033512115478516 pbc="T T T" +Sc 1.02251700 1.16022074 3.66622255 0.00246648 0.00005249 0.33765453 +Li 3.13917050 3.27597435 1.52524723 -0.00136669 -0.00133582 -0.21801844 +S 3.13824485 1.16045671 2.38312010 0.00007113 0.00046415 -0.06114567 +S 1.02366521 3.27550349 2.38393131 -0.00117084 0.00081917 -0.05849038 +4 +Lattice="4.5981535 6.5e-06 -5.224e-05 6.89e-06 4.59831398 -2.772e-05 -1.553e-05 -2.45e-05 3.42524927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.173213958740234 pbc="T T T" +Sc 1.11222144 1.26118089 3.03855309 -0.00017944 0.00037007 0.58552408 +Li 3.41121084 3.56045836 1.36988111 0.00007356 -0.00008875 -0.13200372 +S 3.41122000 1.26128808 1.82704295 0.00013165 -0.00007374 -0.22708184 +S 1.11215336 3.56041400 1.82721698 -0.00002592 -0.00020755 -0.22643888 +4 +Lattice="3.44590391 2.037904 1.86124665 0.0 3.6183628 -1.70636972 0.0 0.0 5.98823861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.105854034423828 pbc="T T T" +Sc 2.66192690 3.31525011 2.27948913 2.60578561 -5.15116549 -0.67233104 +Li 0.08940391 2.59926490 2.98527714 -1.58192718 4.71735191 1.13719010 +S 0.44639507 0.92089499 2.61456905 -0.04357207 -4.89464664 -1.84741986 +S 2.06754235 1.58457868 3.68268043 -0.98028630 5.32846069 1.38256013 +4 +Lattice="3.44590391 2.037904 1.86124665 0.0 3.6183628 -1.70636972 0.0 0.0 5.98823861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.023967742919922 pbc="T T T" +Sc 0.53723816 2.11776937 0.80219819 0.20027360 -0.11155415 0.03984318 +Li 0.32848413 3.45627105 3.28473314 -0.01983231 0.04915266 0.20020121 +S 2.26868334 2.43020533 4.74132401 -0.07013826 -0.16697083 -0.01855102 +S 2.13086259 0.41574293 2.73376041 -0.11030297 0.22937232 -0.22149351 +4 +Lattice="3.27922403 2.56058521 2.31758848 -0.0873006 3.476282 -0.92178273 0.11925869 1.36127867 5.83042689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.960338592529297 pbc="T T T" +Sc 0.41465062 2.39996740 1.43663736 -0.00138787 -0.07552256 -0.20981269 +Li 0.44532843 4.82676869 3.76113375 -0.00422957 0.01082049 0.11580493 +S 2.16269490 3.40881207 5.17616565 -0.09067014 0.00888116 0.04631758 +S 1.99604813 4.40168801 1.81843020 0.09628761 0.05582092 0.04769018 +4 +Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.109596252441406 pbc="T T T" +Sc 3.13379684 0.39831075 1.84433764 -5.45125294 1.32355964 0.53492427 +Li 0.62800504 1.83124727 2.54868741 0.27367496 4.26958799 1.90418112 +S 0.90433157 0.11164595 1.74365827 4.75371981 -3.72915697 -1.57017219 +S 2.50899834 2.50899844 1.64248180 0.42385870 -1.86399019 -0.86893302 +4 +Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.702316284179688 pbc="T T T" +Sc 3.00859306 0.33672417 1.42879810 0.81321716 0.82200027 0.00104989 +Li 0.77418272 2.28709990 3.49204634 0.23591161 0.23159686 -0.01606841 +S 0.86824678 -0.15152869 1.42889106 -0.33033967 -0.71883583 0.00516845 +S 2.52410920 2.37790704 1.42942965 -0.71878928 -0.33476135 0.00985008 +4 +Lattice="4.1816639 -1.8e-07 -1.8e-07 0.0 4.1816639 -1.8e-07 0.0 0.0 4.10620392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.702316284179688 pbc="T T T" +Sc 3.00859306 0.33672417 1.42879810 0.81321716 0.82200027 0.00104989 +Li 0.77418272 2.28709990 3.49204634 0.23591161 0.23159686 -0.01606841 +S 0.86824678 -0.15152869 1.42889106 -0.33033967 -0.71883583 0.00516845 +S 2.52410920 2.37790704 1.42942965 -0.71878928 -0.33476135 0.00985008 +4 +Lattice="3.55479352 -1.53052358 -0.16585905 0.0 3.95636503 0.22191215 0.0 0.0 5.55090694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.62948989868164 pbc="T T T" +Sc 0.13394078 1.55384976 0.76250553 -0.29288518 -0.98550653 -2.69786739 +Li 0.44496652 3.03026017 2.51436201 1.80648434 3.07884932 0.58972919 +S 0.03668078 1.19567902 3.17768628 -0.01768064 -2.39949894 0.77303940 +S 2.13287611 1.31395064 3.45225080 -1.49591839 0.30615622 1.33509898 +4 +Lattice="3.55479352 -1.53052358 -0.16585905 0.0 3.95636503 0.22191215 0.0 0.0 5.55090694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04475975036621 pbc="T T T" +Sc 0.09454080 1.45016265 0.47215336 0.00433403 -0.08102757 0.16425741 +Li 0.94506248 3.26897743 2.65292089 -0.11258689 -0.12451410 -0.20726246 +S -0.13021418 1.11079759 3.56042504 -0.41583455 -0.75198543 0.46794826 +S 1.83907509 1.26380198 3.22130533 0.52408725 0.95752716 -0.42494312 +4 +Lattice="4.21714391 -1.46951587 -0.10649862 0.13567991 4.18577796 0.20067176 0.07703812 0.03645528 4.87770577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.066774368286133 pbc="T T T" +Sc 0.05936130 1.64914255 0.43664753 0.01838060 0.10375224 -0.02269506 +Li 1.35925408 3.42378161 2.63044482 -0.02290888 -0.06218819 0.01978885 +S 4.19889284 -0.11019713 2.78067764 -0.17179820 -0.74412805 -0.01944678 +S 2.27689338 1.25147564 2.79327266 0.17632660 0.70256394 0.02235292 +4 +Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.685563087463379 pbc="T T T" +Li 2.01599327 3.81361164 3.54964369 -0.95641023 -1.14834058 1.23988044 +S 0.95753942 1.86397036 1.53431943 -1.01268721 -1.33882415 3.27114654 +S 1.63710583 3.43754598 1.61671781 6.98688698 4.20055962 0.00994155 +Sc 3.31872401 1.44253242 1.48329612 -5.01778889 -1.71339619 -4.52096891 +4 +Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.310026168823242 pbc="T T T" +Li 1.75384571 3.48971243 3.74525689 0.07432389 0.19829878 -0.22020058 +S 1.11374003 2.00842423 1.07267258 -2.64361739 1.26781082 -0.34412897 +S 1.78893019 3.69745893 1.81542968 2.65134716 -1.59997988 0.38408732 +Sc 3.27284663 1.36206478 1.55061787 -0.08205305 0.13387056 0.18024197 +4 +Lattice="3.68747112 0.76588742 0.99434011 0.0 3.76616872 0.99434011 0.0 0.0 3.89522003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.310026168823242 pbc="T T T" +Li 1.75384571 3.48971243 3.74525689 0.07432389 0.19829878 -0.22020058 +S 1.11374003 2.00842423 1.07267258 -2.64361739 1.26781082 -0.34412897 +S 1.78893019 3.69745893 1.81542968 2.65134716 -1.59997988 0.38408732 +Sc 3.27284663 1.36206478 1.55061787 -0.08205305 0.13387056 0.18024197 +4 +Lattice="3.11412287 -1.4e-07 -1.4e-07 0.0 4.10460435 -1.8e-07 0.0 0.0 3.58519111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.8151435852050781 pbc="T T T" +Li 2.85913734 1.01182174 3.49542998 1.40807498 1.50045788 2.16077948 +S 1.31493667 2.69961435 1.60040565 -8.76572895 -9.17067909 -9.53132725 +S 2.58535321 0.78249004 1.74944351 -3.02641916 16.92257500 -7.25216484 +Sc 2.80271058 3.28368360 2.15111493 10.38407421 -9.25235081 14.62270641 +4 +Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.667417526245117 pbc="T T T" +Li 2.75289645 2.84552561 2.30445271 -2.75994444 -1.12480164 2.93503022 +S 0.90123626 1.92885559 1.89969272 2.08822012 -0.95567000 0.29026836 +S 0.86150010 3.58459807 2.17064716 7.14462376 -1.41385341 5.17981195 +Sc 2.92154830 1.00952429 1.48913978 -6.47290134 3.49432445 -8.40511036 +4 +Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.544828414916992 pbc="T T T" +Li 2.78772492 2.88115580 2.56826020 -0.01711421 0.02808362 -0.00429910 +S 1.18877676 1.80886483 2.24147007 1.22805297 -4.84349298 0.06750248 +S 0.71596701 3.64099692 2.52460815 -1.16437483 4.83724022 -0.01230145 +Sc 2.74471235 1.03748601 0.52959390 -0.04656360 -0.02183032 -0.05090195 +4 +Lattice="3.65193538 0.34485983 0.38271193 0.0 3.66818215 0.38271193 0.0 0.0 3.68809283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.544828414916992 pbc="T T T" +Li 2.78772492 2.88115580 2.56826020 -0.01711421 0.02808362 -0.00429910 +S 1.18877676 1.80886483 2.24147007 1.22805297 -4.84349298 0.06750248 +S 0.71596701 3.64099692 2.52460815 -1.16437483 4.83724022 -0.01230145 +Sc 2.74471235 1.03748601 0.52959390 -0.04656360 -0.02183032 -0.05090195 +4 +Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.774144172668457 pbc="T T T" +Li 1.13151128 2.58552035 2.46461589 -0.24588826 -2.05310893 2.54724431 +S 3.03476482 1.97663519 1.73324422 1.95373726 1.41699243 0.25771290 +S 2.44659934 3.65765737 1.48517170 -1.61096442 2.00069094 -0.88778466 +Sc 0.00000000 0.36064659 1.81625875 -0.09688462 -1.36457491 -1.91717279 +4 +Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.478727340698242 pbc="T T T" +Li 1.39251604 2.47499708 3.07094209 -0.23781046 0.01880531 -0.00061528 +S 2.81624896 1.81048060 1.62459776 1.41879547 -0.87698245 0.06664562 +S 2.29487899 3.59611202 1.17586302 -0.97553444 0.79283559 -0.03145391 +Sc 0.10923149 0.69886979 1.62788771 -0.20545098 0.06534378 -0.03457657 +4 +Lattice="4.20318846 0.84920857 -1.77119924 0.0 3.60646589 -0.6478903 0.0 0.0 3.50293942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.478727340698242 pbc="T T T" +Li 1.39251604 2.47499708 3.07094209 -0.23781046 0.01880531 -0.00061528 +S 2.81624896 1.81048060 1.62459776 1.41879547 -0.87698245 0.06664562 +S 2.29487899 3.59611202 1.17586302 -0.97553444 0.79283559 -0.03145391 +Sc 0.10923149 0.69886979 1.62788771 -0.20545098 0.06534378 -0.03457657 +16 +Lattice="7.20953239 -3.2e-07 -3.2e-07 0.0 7.20953239 -3.2e-07 0.0 0.0 7.20953239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9805908203125 pbc="T T T" +Sc 2.32986839 4.84010577 2.03218468 0.11695214 2.01336408 0.31246862 +Sc 0.60079434 2.40317741 1.80238296 -0.62096572 -0.73283678 1.76844716 +Sc 4.80635495 5.40714908 3.60476574 1.10410953 0.70850378 -0.55909860 +Sc 1.20158876 -0.00000005 0.60079429 -0.20240223 0.06528282 -1.25470150 +S 1.20158876 -0.00000005 3.00397180 0.06770138 -0.07195848 -1.26767302 +S 0.60079434 0.60079432 5.40714924 1.01988971 -0.45191050 0.67580271 +S 5.40714929 0.60079410 4.80635468 -1.13974643 -0.70451486 -1.08805680 +S 4.80635495 3.00397164 4.80635460 -0.41091028 1.30871534 -0.11386295 +S 6.60873805 4.80635466 4.80635444 0.25399536 -0.52877289 1.41190410 +S 6.60873805 1.80238280 -0.00000037 -0.84457695 0.07292996 0.19276923 +S 4.20556054 1.20158857 3.00397161 0.61770660 -1.06190479 -0.02947734 +S 1.20158876 3.60476614 3.60476598 0.81445694 0.01345440 1.72917223 +Li 1.20158876 4.80635490 6.60873778 -0.48140442 -1.03074956 -1.37353933 +Li 3.00397185 2.40317731 1.20158852 1.43896532 -0.93057305 -0.58329844 +Li 3.00397185 6.60873791 4.80635452 -1.42001879 1.27827919 0.66844606 +Li 5.40714929 3.60476595 1.20158836 -0.31375214 0.05269094 -0.48930228 +16 +Lattice="7.20953239 -3.2e-07 -3.2e-07 0.0 7.20953239 -3.2e-07 0.0 0.0 7.20953239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9805908203125 pbc="T T T" +Sc 2.32986839 4.84010577 2.03218468 0.11695214 2.01336408 0.31246862 +Sc 0.60079434 2.40317741 1.80238296 -0.62096572 -0.73283678 1.76844716 +Sc 4.80635495 5.40714908 3.60476574 1.10410953 0.70850378 -0.55909860 +Sc 1.20158876 -0.00000005 0.60079429 -0.20240223 0.06528282 -1.25470150 +S 1.20158876 -0.00000005 3.00397180 0.06770138 -0.07195848 -1.26767302 +S 0.60079434 0.60079432 5.40714924 1.01988971 -0.45191050 0.67580271 +S 5.40714929 0.60079410 4.80635468 -1.13974643 -0.70451486 -1.08805680 +S 4.80635495 3.00397164 4.80635460 -0.41091028 1.30871534 -0.11386295 +S 6.60873805 4.80635466 4.80635444 0.25399536 -0.52877289 1.41190410 +S 6.60873805 1.80238280 -0.00000037 -0.84457695 0.07292996 0.19276923 +S 4.20556054 1.20158857 3.00397161 0.61770660 -1.06190479 -0.02947734 +S 1.20158876 3.60476614 3.60476598 0.81445694 0.01345440 1.72917223 +Li 1.20158876 4.80635490 6.60873778 -0.48140442 -1.03074956 -1.37353933 +Li 3.00397185 2.40317731 1.20158852 1.43896532 -0.93057305 -0.58329844 +Li 3.00397185 6.60873791 4.80635452 -1.42001879 1.27827919 0.66844606 +Li 5.40714929 3.60476595 1.20158836 -0.31375214 0.05269094 -0.48930228 +4 +Lattice="4.08018986 -1.8e-07 -1.8e-07 0.0 4.08018986 -1.8e-07 0.0 0.0 4.08018986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.39410972595215 pbc="T T T" +Sc 3.32887684 0.00396078 3.96527443 1.90371954 0.17868811 4.90108395 +Li 0.81093973 3.36453529 2.11961557 -3.37037468 -1.62183690 -0.69795293 +S 2.45021448 4.00904197 2.13110695 -0.82867169 -0.19276929 -3.58303118 +S 3.67217087 1.63207611 1.63207616 2.29532695 1.63591814 -0.62010008 +4 +Lattice="4.08018986 -1.8e-07 -1.8e-07 0.0 4.08018986 -1.8e-07 0.0 0.0 4.08018986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.434587478637695 pbc="T T T" +Sc 4.10431015 -0.26497587 3.99194583 -0.01026478 -0.09840299 0.00005920 +Li 0.00508204 3.74499276 1.95320165 -0.06305256 -0.05346432 0.01877842 +S 2.05649631 3.78312114 2.80909907 0.07039773 0.01288169 -0.18006092 +S 4.09631342 1.74647609 1.09382659 0.00291955 0.13898560 0.16122299 +4 +Lattice="3.83796308 -4.098e-05 -0.00259335 -4.464e-05 3.83796475 0.00932628 0.00395743 -0.01533204 5.79031043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.366649627685547 pbc="T T T" +Sc 0.01820420 3.54217587 5.67392424 -0.00028208 -0.00078702 -0.00018281 +Li 0.01620707 3.55054797 2.77878279 -0.00020673 -0.00054303 -0.00009780 +S 1.93617948 3.54801633 4.20596654 0.00004118 0.00146248 -0.09512918 +S 0.01586206 1.63494618 1.34558505 0.00044765 -0.00013240 0.09540980 +4 +Lattice="3.88937009 -1.8e-07 -0.22753567 0.0 5.75026411 -2.5e-07 0.0 0.0 3.35490192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.278032302856445 pbc="T T T" +Sc 0.22963362 1.71526185 0.94677719 -3.41319776 1.10045588 -2.24417257 +Li 1.94424854 4.19439033 1.32766946 -0.19869179 -0.26662320 -0.12970495 +S 1.99655287 0.85669524 1.81867564 3.02934074 1.39350843 1.77299154 +S 0.00000000 5.17523770 2.01294136 0.58254915 -2.22734118 0.60088551 +4 +Lattice="3.88937009 -1.8e-07 -0.22753567 0.0 5.75026411 -2.5e-07 0.0 0.0 3.35490192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.99715232849121 pbc="T T T" +Sc 0.07366704 1.54753045 0.74139754 -0.01346082 0.01690845 0.00951838 +Li 2.00830106 4.42301048 0.64241808 0.00403283 -0.00086432 -0.00154011 +S 2.01748188 1.54907500 2.30583308 0.00721518 -0.01846871 -0.00796157 +S 0.07098505 4.42196920 2.41641502 0.00221279 0.00242449 -0.00001663 +4 +Lattice="3.92002202 3.19e-05 -0.11693135 3.751e-05 5.26970633 -0.00017637 0.09310865 -0.00010815 3.28186031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.238706588745117 pbc="T T T" +Sc 0.09159056 1.41843056 0.73038223 0.00009729 0.00029145 0.00076267 +Li 2.05166125 4.05331406 0.67182435 -0.00003361 -0.00003636 -0.00031088 +S 2.09816005 1.41842548 2.31288669 0.00004831 -0.00037353 -0.00018951 +S 0.13820093 4.05326934 2.37095115 -0.00011205 0.00011845 -0.00026220 +4 +Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.34827423095703 pbc="T T T" +Sc 2.34625763 1.38552672 1.00573162 -6.12558365 -1.25827968 -5.04201555 +Li 1.50866261 3.73083303 2.14021048 0.05591166 -1.16825557 1.31029260 +S 3.95618988 2.34935772 1.69785018 6.15764093 2.88126111 0.06758595 +S 3.77702357 0.41966946 2.51801591 -0.08796836 -0.45472610 3.66413689 +4 +Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.8656005859375 pbc="T T T" +Sc 1.84841507 1.44585818 0.26887177 -0.00171889 0.00341666 -0.01363465 +Li 1.84684782 3.54457157 2.36496738 0.00129462 -0.00413885 0.00598679 +S 3.94589753 2.51590457 1.33390164 0.00054413 -0.45997712 -0.45210648 +S 3.94697327 0.37905256 3.39406736 -0.00011978 0.46069935 0.45975408 +4 +Lattice="4.19669286 -1.8e-07 -1.8e-07 0.0 4.19669286 -1.8e-07 0.0 0.0 4.19669286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.8656005859375 pbc="T T T" +Sc 1.84841507 1.44585818 0.26887177 -0.00171889 0.00341666 -0.01363465 +Li 1.84684782 3.54457157 2.36496738 0.00129462 -0.00413885 0.00598679 +S 3.94589753 2.51590457 1.33390164 0.00054413 -0.45997712 -0.45210648 +S 3.94697327 0.37905256 3.39406736 -0.00011978 0.46069935 0.45975408 12 -Lattice="6.30112541 -2.8e-07 -2.8e-07 0.0 6.14905131 -2.7e-07 0.0 0.0 3.64562081" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.89813632 stress="-1.4687539094316562 -0.14314392024737255 -0.02982521723237968 -0.14314392024737255 -0.9813367368105339 0.012358929416978295 -0.02982521723237968 0.012358929416978295 -0.42431273208851955" free_energy=14.8560814 pbc="T T T" -Li 1.62491488 0.90046030 2.95783332 -1.82289398 -0.88573099 8.54580215 -Li 3.15643428 6.04027064 1.52687411 7.18222368 -0.93593542 -4.37289393 -Li 2.82242145 3.46527314 2.13939289 2.37374849 7.00609286 0.78728252 -S 5.67101287 2.45962076 1.45824866 -0.53138775 3.57001050 -3.17918849 -S 0.63011254 4.91924108 1.45824855 -28.21426511 -29.40961400 -18.96615228 -S 5.04090033 4.30433612 2.18737288 -4.17523142 0.62311426 2.01203953 -S 5.04090033 0.61490534 2.18737275 -4.09215095 -6.99351051 7.61929034 -S 3.78067525 1.84471553 1.45824855 32.61750159 2.68860425 -23.70075524 -S 1.26022508 2.45962059 1.45824849 -21.29641220 23.38299308 -15.58774361 -Sc 0.63011254 0.61490516 1.45824838 1.38766483 0.78723458 -5.29634488 -Sc 1.89033762 5.53414628 2.18737282 22.97008123 10.71167214 18.65705382 -Sc 2.52045016 1.84471553 2.18737266 -6.39887840 -10.54493076 33.48161009 +Lattice="6.30112541 -2.8e-07 -2.8e-07 0.0 6.14905131 -2.7e-07 0.0 0.0 3.64562081" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.381254196166992 pbc="T T T" +Li 1.62491488 0.90046030 2.95783332 -4.68283415 -1.59225249 10.46989059 +Li 3.15643428 6.04027064 1.52687411 11.68595219 1.83235884 -7.32217407 +Li 2.82242145 3.46527314 2.13939289 0.83337969 6.46912527 0.88088262 +S 5.67101287 2.45962076 1.45824866 0.79839659 3.61006260 -1.18437433 +S 0.63011254 4.91924108 1.45824855 -20.44922829 -18.44923019 -14.59339523 +S 5.04090033 4.30433612 2.18737288 -3.16235018 0.78794175 1.19092560 +S 5.04090033 0.61490534 2.18737275 0.65326667 -4.82890034 4.11904097 +S 3.78067525 1.84471553 1.45824855 34.47201920 1.14038861 -26.58446121 +S 1.26022508 2.45962059 1.45824849 -14.45793438 13.72818661 -12.27340794 +Sc 0.63011254 0.61490516 1.45824838 -5.26081419 5.66882420 -6.95979071 +Sc 1.89033762 5.53414628 2.18737282 16.50359344 -0.49380255 21.17141724 +Sc 2.52045016 1.84471553 2.18737266 -16.93344688 -7.87270689 31.08544731 +16 +Lattice="4.59286661 -1.23401624 -0.16996089 0.0 5.19782765 -1.52247964 0.0 0.0 15.1495109" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.11016845703125 pbc="T T T" +Sc 1.91594260 3.34599264 7.24716256 -1.45192230 1.16648686 -0.10801788 +Sc 3.06191109 -0.38952521 11.12195262 0.73389679 -0.74431157 1.13096058 +Sc 2.67917217 2.74537565 2.67324744 4.26634789 -2.66034794 1.49495137 +Sc 1.14821665 3.15671439 0.20498254 3.62641740 0.45924240 0.95840311 +S 3.82738883 2.87002387 -0.02103461 -5.27854824 2.51840639 0.27396995 +S 2.67917217 -0.28669052 13.66103456 -0.59524995 -0.64826679 -1.31677568 +S 1.14821665 0.55780057 12.32835553 0.08580258 -0.23507071 -1.27846837 +S 4.21012774 3.20034147 7.41268413 1.76121509 1.42845380 2.05375051 +S 2.29643330 1.98190570 5.46607599 -1.32496905 -1.11324275 -3.21109962 +S 0.00000000 2.16576154 5.67792974 1.23093069 -1.12958741 0.03454337 +S 0.76547778 3.69270136 2.61719118 -2.31239724 1.76670837 0.94328225 +S 0.38273887 1.19662223 -0.39478332 -0.69075525 -1.50492501 0.72837859 +Li 0.76547778 3.25954907 12.84373846 -0.10901514 0.10366801 -0.61986387 +Li 0.00000000 1.73260920 8.32972143 -0.90061253 -0.93995452 -0.55614954 +Li 3.06191109 0.04362713 3.42032385 0.45782411 0.30521289 0.00653327 +Li 0.00000000 3.03206611 10.47402006 0.50103509 1.22752881 -0.53439796 +16 +Lattice="4.70476212 -1.137682 0.20338367 -0.12321537 4.98956687 -1.2574036 1.61807313 0.87205471 15.16332227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.1905517578125 pbc="T T T" +Sc 2.40762050 3.88513890 7.41816695 0.17486551 0.03140088 -0.66823637 +Sc 5.06265454 0.03724001 11.85478364 -0.22433825 0.09762709 0.63469440 +Sc 3.08385398 2.90895354 3.27459983 -0.18084595 -0.46088567 0.49642077 +Sc 0.88607937 3.64148546 0.64965136 -0.19049110 -0.46932286 -0.68939984 +S 3.15998663 2.76997473 0.81530527 0.23667708 0.56203753 0.38567823 +S 4.80535202 0.79337844 14.22927862 0.69988358 -0.71644592 -0.52595222 +S 2.73064796 0.59857258 11.41682327 -0.01826143 0.31177980 -0.29646701 +S 4.76438957 3.54725957 8.41957319 0.00872678 -0.14672752 0.11886081 +S 3.31704535 2.11027852 5.74016693 -1.26919222 0.38731509 -0.34979320 +S 1.15428187 2.25886406 5.99540164 1.37723780 -0.11447091 0.00735992 +S 0.92015055 4.19081095 3.04246396 0.24269451 0.19497330 0.29301476 +S 0.48347281 1.27480640 -0.44732673 -0.62779355 0.40067166 -0.10274199 +Li 2.23460606 4.10648628 12.74247856 0.02638874 0.16075324 0.09207514 +Li 0.31303042 1.90802139 8.19054537 -0.25640690 -0.15891925 0.02700987 +Li 3.16589578 0.41618589 4.06804678 -0.07704490 0.21613522 0.17174171 +Li 1.55386552 3.51174014 10.05987078 0.07790030 -0.29592171 0.40573490 +4 +Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.300091743469238 pbc="T T T" +Li 1.71642247 2.91137074 0.72698155 0.31568676 2.50488186 -3.02609468 +S 1.26033734 1.93526890 2.92274557 0.18611956 -2.59357715 1.95928490 +S 1.04652184 3.87935797 2.09867098 -4.68466234 -0.69427586 -1.53053737 +Sc 1.83219202 5.20155450 3.24421822 4.18285608 0.78297126 2.59734654 +4 +Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.841190338134766 pbc="T T T" +Li 1.25141940 3.01291385 1.14546898 -0.04946755 0.03311584 -0.04875430 +S 1.25805031 1.05680730 2.62200831 -0.07312921 0.13301100 -0.18779972 +S 0.55235169 4.67719650 2.28497264 0.19701020 -0.22599392 0.06035007 +Sc 2.79365231 5.18063452 2.94016635 -0.07441352 0.05986705 0.17620391 +4 +Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.841190338134766 pbc="T T T" +Li 1.25141940 3.01291385 1.14546898 -0.04946755 0.03311584 -0.04875430 +S 1.25805031 1.05680730 2.62200831 -0.07312921 0.13301100 -0.18779972 +S 0.55235169 4.67719650 2.28497264 0.19701020 -0.22599392 0.06035007 +Sc 2.79365231 5.18063452 2.94016635 -0.07441352 0.05986705 0.17620391 +4 +Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.521188735961914 pbc="T T T" +Li 0.87094856 1.41793563 0.34383443 -0.62535310 3.12572622 -0.05164088 +S 0.03224552 3.81560803 2.36927340 -0.65977204 -1.14790845 -4.55387831 +S 1.23931978 -0.08156325 1.84864130 -0.57850862 -2.64303184 3.67431068 +Sc 1.65918808 2.10106474 -1.77915384 1.86363387 0.66521484 0.93120861 +4 +Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79058837890625 pbc="T T T" +Li 0.58510966 1.66326609 0.18875092 0.11864209 0.05424915 0.04798569 +S -0.13029175 3.57104669 2.14273378 -0.21648759 0.34478480 0.05045429 +S 1.40245707 -0.19979202 2.14379526 0.08548731 -0.39753988 0.03842124 +Sc 1.94442696 2.21852439 -1.69268471 0.01235855 -0.00149386 -0.13686091 +4 +Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79058837890625 pbc="T T T" +Li 0.58510966 1.66326609 0.18875092 0.11864209 0.05424915 0.04798569 +S -0.13029175 3.57104669 2.14273378 -0.21648759 0.34478480 0.05045429 +S 1.40245707 -0.19979202 2.14379526 0.08548731 -0.39753988 0.03842124 +Sc 1.94442696 2.21852439 -1.69268471 0.01235855 -0.00149386 -0.13686091 +4 +Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.393402099609375 pbc="T T T" +Sc 2.11858761 2.15312094 4.50312904 0.29279447 -0.03808840 -1.48707998 +Li 3.07174479 -0.42328464 1.70530977 -0.12740138 0.62254798 0.94092423 +S 0.40059377 4.16033860 2.78432217 -0.27919447 -0.17425853 1.64889097 +S 1.53517640 1.77266917 2.25859084 0.11380120 -0.41020110 -1.10273504 +4 +Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.178348541259766 pbc="T T T" +Sc 2.30362419 2.22141052 4.50705857 0.47479498 -0.00111310 -0.00186794 +Li 2.91460575 -0.13210233 2.24700601 0.12180947 -0.03674474 0.00046795 +S 0.60991373 3.96220105 2.24863987 -1.10267675 0.58384728 0.00142240 +S 1.29795891 1.61133487 2.24864733 0.50607228 -0.54598945 -0.00002239 +4 +Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.178348541259766 pbc="T T T" +Sc 2.30362419 2.22141052 4.50705857 0.47479498 -0.00111310 -0.00186794 +Li 2.91460575 -0.13210233 2.24700601 0.12180947 -0.03674474 0.00046795 +S 0.60991373 3.96220105 2.24863987 -1.10267675 0.58384728 0.00142240 +S 1.29795891 1.61133487 2.24864733 0.50607228 -0.54598945 -0.00002239 +4 +Lattice="3.58579823 -0.0485238 -1.36414007 0.0 3.06939089 0.10431647 0.0 0.0 4.46468179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.080371856689453 pbc="T T T" +Li 2.04982791 1.90743953 1.52378352 -4.79868937 -0.70577693 0.96613938 +S 3.01940135 0.21831529 2.35200371 -1.50668287 0.93258274 7.31727982 +S 0.54832259 0.67954296 2.12501230 18.68062401 -18.60177040 4.56021690 +Sc 0.00000000 2.14857362 1.85889425 -12.37524891 18.37496185 -12.84363556 +4 +Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.704834938049316 pbc="T T T" +Li 1.24677054 0.36642302 2.43729141 5.32744265 0.52698910 4.17763567 +S 1.89786181 2.45980828 2.15688509 -2.96268606 -2.75095320 4.47496653 +S 0.02487330 3.07537250 1.97737401 -5.03136396 3.10956359 1.60492527 +Sc 0.00000000 1.21949476 1.40948146 2.66660714 -0.88559926 -10.25752449 +4 +Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.486000061035156 pbc="T T T" +Li 1.67233076 0.25578000 2.83553042 0.00160718 -0.00026719 0.39723235 +S 1.67251896 2.28825010 2.22070383 -0.00099182 0.00255929 0.18154359 +S -0.08777616 3.30460925 2.21903756 0.00011822 -0.00082463 0.17760998 +Sc -0.08756792 1.27245917 0.70576017 -0.00073302 -0.00146750 -0.75638586 +4 +Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.486000061035156 pbc="T T T" +Li 1.67233076 0.25578000 2.83553042 0.00160718 -0.00026719 0.39723235 +S 1.67251896 2.28825010 2.22070383 -0.00099182 0.00255929 0.18154359 +S -0.08777616 3.30460925 2.21903756 0.00011822 -0.00082463 0.17760998 +Sc -0.08756792 1.27245917 0.70576017 -0.00073302 -0.00146750 -0.75638586 +4 +Lattice="3.58337346 -1.6e-07 -1.6e-07 0.0 3.58337346 -1.6e-07 0.0 0.0 3.58337346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.7692623138427734 pbc="T T T" +Li 1.01820704 0.65195247 0.99057285 -0.07330672 4.33715773 -4.02261782 +S 3.18733344 3.30429267 2.05596991 5.03293419 28.95536423 -3.03269911 +S 2.94456293 1.83884992 2.16363910 2.57589626 -31.60528183 2.19433880 +Sc 1.43334938 2.86669881 2.15002424 -7.53551960 -1.68723989 4.86097813 +4 +Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.977911949157715 pbc="T T T" +Li 0.52045693 2.46527890 2.99350068 1.68795323 -0.45687506 1.54507935 +S 0.36895976 0.37686249 1.44719464 3.69616079 -1.45655012 -1.32835567 +S 2.70016611 2.74096155 2.07637775 -1.48265266 -3.50900388 4.54166126 +Sc 2.34995791 0.77278706 1.42656329 -3.90146255 5.42242861 -4.75838518 +4 +Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.96249771118164 pbc="T T T" +Li 0.50576711 2.47535376 3.21186067 -0.00075058 -0.27639323 -0.28233853 +S 0.50574858 0.12345246 1.27219825 -0.00108843 -0.31180823 0.53938723 +S 2.46402350 2.66311440 2.64989517 0.00080483 1.15530622 0.16270520 +Sc 2.46400149 1.09396938 0.80968224 0.00103397 -0.56710464 -0.41975400 +4 +Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.96249771118164 pbc="T T T" +Li 0.50576711 2.47535376 3.21186067 -0.00075058 -0.27639323 -0.28233853 +S 0.50574858 0.12345246 1.27219825 -0.00108843 -0.31180823 0.53938723 +S 2.46402350 2.66311440 2.64989517 0.00080483 1.15530622 0.16270520 +Sc 2.46400149 1.09396938 0.80968224 0.00103397 -0.56710464 -0.41975400 +4 +Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.960833549499512 pbc="T T T" +Li 1.55403647 2.22969510 0.74675906 -1.30130076 -6.03511477 -7.84723330 +S 1.18192755 0.47063914 2.08019617 -4.48785067 5.21053553 6.18273020 +S 2.73707254 0.41177800 1.65356470 7.12966490 5.00104427 -0.66337597 +Sc 4.38784291 2.06976963 2.20838348 -1.34051263 -4.17646599 2.32787919 +4 +Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.373565673828125 pbc="T T T" +Li 1.45647864 2.05214759 0.75213420 0.22023389 -0.01385632 -0.00110478 +S 1.04349052 0.58543658 2.59214975 0.57297713 -0.17061818 0.00213549 +S 3.38054863 0.52873570 0.75211553 -0.30289546 0.06404823 0.00023643 +Sc 3.98036168 2.01556194 2.59250393 -0.49031532 0.12042642 -0.00126710 +4 +Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.373565673828125 pbc="T T T" +Li 1.45647864 2.05214759 0.75213420 0.22023389 -0.01385632 -0.00110478 +S 1.04349052 0.58543658 2.59214975 0.57297713 -0.17061818 0.00213549 +S 3.38054863 0.52873570 0.75211553 -0.30289546 0.06404823 0.00023643 +Sc 3.98036168 2.01556194 2.59250393 -0.49031532 0.12042642 -0.00126710 +16 +Lattice="7.01414297 2.58197671 1.40266195 0.0 4.42993091 -0.89238413 0.0 0.0 8.63298592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.71401977539062 pbc="T T T" +Sc 3.64696534 2.84460835 2.95277235 -0.74981159 2.29526782 3.39637327 +Sc 1.75353574 0.64549418 3.22832743 -1.66187382 -0.82719260 -2.70228243 +Sc 5.84511912 2.52080814 1.09451961 -1.25248647 -1.08958232 -3.85785031 +Sc 0.58451189 2.06096928 6.93921667 2.09309483 -0.81048417 -0.80880201 +Li 2.92255959 1.07582364 5.62035091 1.00947654 -0.00049426 0.15184146 +Li 5.26060723 4.88976982 1.89590472 -0.09167001 1.29820061 0.26611093 +Li 1.16902385 3.01445581 4.02971255 -1.29800010 0.65556383 1.18950415 +Li 5.26060723 5.62809161 6.78308246 -0.63699758 -0.68972462 -0.70633000 +S 2.92255959 4.76743271 7.03494395 -1.13487077 -0.23576942 -1.37294042 +S 0.58451189 3.53761290 0.16701586 1.49286556 -1.10632086 1.69608927 +S 5.84511912 3.25912998 3.10403540 -0.82641482 1.56167114 5.88539505 +S 4.67609534 3.93628327 5.52482433 -0.60735327 -0.52685100 -2.12538767 +S 2.92255959 2.55246726 7.48113601 0.11218101 -0.17073272 -0.71683842 +S 0.58451189 1.32264744 0.61320792 1.86414313 1.22600341 0.20577350 +S 3.50707148 1.29098836 1.42074644 0.73974860 -1.77682817 -0.16327202 +S 5.84511912 3.25912998 7.42052836 0.94796854 0.19727336 -0.33738554 +16 +Lattice="7.01414297 2.58197671 1.40266195 0.0 4.42993091 -0.89238413 0.0 0.0 8.63298592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.71401977539062 pbc="T T T" +Sc 3.64696534 2.84460835 2.95277235 -0.74981159 2.29526782 3.39637327 +Sc 1.75353574 0.64549418 3.22832743 -1.66187382 -0.82719260 -2.70228243 +Sc 5.84511912 2.52080814 1.09451961 -1.25248647 -1.08958232 -3.85785031 +Sc 0.58451189 2.06096928 6.93921667 2.09309483 -0.81048417 -0.80880201 +Li 2.92255959 1.07582364 5.62035091 1.00947654 -0.00049426 0.15184146 +Li 5.26060723 4.88976982 1.89590472 -0.09167001 1.29820061 0.26611093 +Li 1.16902385 3.01445581 4.02971255 -1.29800010 0.65556383 1.18950415 +Li 5.26060723 5.62809161 6.78308246 -0.63699758 -0.68972462 -0.70633000 +S 2.92255959 4.76743271 7.03494395 -1.13487077 -0.23576942 -1.37294042 +S 0.58451189 3.53761290 0.16701586 1.49286556 -1.10632086 1.69608927 +S 5.84511912 3.25912998 3.10403540 -0.82641482 1.56167114 5.88539505 +S 4.67609534 3.93628327 5.52482433 -0.60735327 -0.52685100 -2.12538767 +S 2.92255959 2.55246726 7.48113601 0.11218101 -0.17073272 -0.71683842 +S 0.58451189 1.32264744 0.61320792 1.86414313 1.22600341 0.20577350 +S 3.50707148 1.29098836 1.42074644 0.73974860 -1.77682817 -0.16327202 +S 5.84511912 3.25912998 7.42052836 0.94796854 0.19727336 -0.33738554 +16 +Lattice="6.88752066 -3e-07 -3e-07 0.0 6.88752066 -3e-07 0.0 0.0 6.88752066" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.46529388427734 pbc="T T T" +Sc 4.94323267 0.37351588 6.63283149 -0.23457617 2.03344178 -3.22933626 +Sc 6.31356063 1.14791986 2.29583987 -0.55158067 3.82433987 -0.51149559 +Sc 0.00000000 6.31356063 4.59168019 -1.64044929 -1.05284345 -0.29394969 +Sc 2.86980030 5.73960040 5.16564012 1.77598906 2.60634398 2.19242477 +S 2.86980030 3.44376020 1.72187989 -0.96888131 0.46492299 -0.76308513 +S 2.29584020 2.86980020 4.59168024 0.82023323 0.00115430 0.74193239 +S 0.57396003 3.44376031 1.14791996 0.38647413 -1.25954807 1.99164343 +S 1.14792013 4.59168041 5.73960028 -2.62828875 -1.64672112 0.90432161 +S 5.16564049 2.86980007 0.57395968 0.25711972 0.75063634 -0.24084489 +S 3.44376033 4.59168031 3.44375998 1.41453743 -1.87862384 -3.74128366 +S 4.01772036 0.57395986 1.72187997 -1.96229088 -1.63183498 2.73998594 +S 6.31356063 1.72187989 4.59168011 -0.88467526 0.48972628 0.79720140 +Li 1.72188016 -0.00000007 2.86980022 2.15494323 0.33330444 -1.37478065 +Li 5.16564049 4.01772014 5.16564010 0.44004035 -1.23344135 0.25568396 +Li 1.14792013 0.57395998 -0.00000007 0.92555273 1.11203921 0.17549711 +Li 6.31356063 5.73960025 1.14791961 0.69585228 -2.91289401 0.35608473 +16 +Lattice="6.827624 -0.67210677 -0.14090487 -0.6441284 7.15384281 -0.04091669 -0.12046354 -8.775e-05 7.89072204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.19995880126953 pbc="T T T" +Sc 4.88805055 0.40158742 7.53593884 0.52436179 0.33181208 0.05478354 +Sc 5.50992645 1.27301461 2.62638699 -0.36771709 0.30272439 0.26890391 +Sc -0.61656105 6.95108275 5.42751039 0.10678218 0.62170422 -0.71987176 +Sc 2.54112859 5.92785810 5.57259522 -0.01127997 -0.46041700 -0.42082620 +S 2.39943712 3.63658414 1.94380733 -1.40781796 -0.14553218 0.54703999 +S 2.05330319 2.48028795 5.16201904 -0.42445809 -0.30302221 0.08047055 +S 0.32551199 3.30363156 1.53847447 1.45306492 -0.12151468 0.59021956 +S 0.43931873 5.34449144 6.80525837 0.04784396 0.22051041 0.17996693 +S 4.60464226 2.60829141 0.39848375 0.02449201 -0.24701482 -0.39906287 +S 2.94945804 4.00373999 3.99184687 -0.13270052 -0.21810232 0.22777778 +S 4.01977093 -0.46400639 1.67763270 -0.03868859 0.06203267 -0.21435769 +S 4.96415158 0.78692619 5.00880884 -0.07001812 -0.30903059 0.24175858 +Li 1.95222386 -0.42099947 2.85499391 0.01618084 -0.06294642 -0.10902724 +Li 4.97272046 3.12958414 6.02970356 0.02528739 0.20518652 -0.37987337 +Li 1.84278584 0.84604183 0.23083580 0.17947155 0.18611199 0.00274684 +Li 5.59650607 4.76079249 0.68816080 0.07519580 -0.06250216 0.04935153 +16 +Lattice="6.827624 -0.67210677 -0.14090487 -0.6441284 7.15384281 -0.04091669 -0.12046354 -8.775e-05 7.89072204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.19995880126953 pbc="T T T" +Sc 4.88805055 0.40158742 7.53593884 0.52436179 0.33181208 0.05478354 +Sc 5.50992645 1.27301461 2.62638699 -0.36771709 0.30272439 0.26890391 +Sc -0.61656105 6.95108275 5.42751039 0.10678218 0.62170422 -0.71987176 +Sc 2.54112859 5.92785810 5.57259522 -0.01127997 -0.46041700 -0.42082620 +S 2.39943712 3.63658414 1.94380733 -1.40781796 -0.14553218 0.54703999 +S 2.05330319 2.48028795 5.16201904 -0.42445809 -0.30302221 0.08047055 +S 0.32551199 3.30363156 1.53847447 1.45306492 -0.12151468 0.59021956 +S 0.43931873 5.34449144 6.80525837 0.04784396 0.22051041 0.17996693 +S 4.60464226 2.60829141 0.39848375 0.02449201 -0.24701482 -0.39906287 +S 2.94945804 4.00373999 3.99184687 -0.13270052 -0.21810232 0.22777778 +S 4.01977093 -0.46400639 1.67763270 -0.03868859 0.06203267 -0.21435769 +S 4.96415158 0.78692619 5.00880884 -0.07001812 -0.30903059 0.24175858 +Li 1.95222386 -0.42099947 2.85499391 0.01618084 -0.06294642 -0.10902724 +Li 4.97272046 3.12958414 6.02970356 0.02528739 0.20518652 -0.37987337 +Li 1.84278584 0.84604183 0.23083580 0.17947155 0.18611199 0.00274684 +Li 5.59650607 4.76079249 0.68816080 0.07519580 -0.06250216 0.04935153 +16 +Lattice="6.91204138 -3e-07 -3e-07 0.0 6.91204138 -3e-07 0.0 0.0 7.99961245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.96202087402344 pbc="T T T" +Sc 6.65611061 3.27710366 3.65363664 -0.52918547 -1.14256573 -1.95349181 +Sc 0.00000000 5.76003446 1.99990286 0.22579825 0.55015743 1.24779999 +Sc 4.60802761 4.60802741 5.33307459 -0.53352237 0.66581780 3.22952867 +Sc 0.57600343 1.72801032 5.99970924 1.47558641 -0.16313407 0.82365501 +S 0.00000000 0.57600343 -0.00000002 1.02533758 -25.71261978 0.63595223 +S 5.18403104 2.88001704 7.33297776 0.59518147 0.11373538 -2.20467997 +S 3.45602069 5.18403088 -0.00000038 -1.08614504 0.54075086 -0.18608883 +S 1.15200692 5.18403098 -0.00000028 1.52658129 -0.64021611 -0.52867913 +S 3.45602069 2.88001711 1.33326849 -0.49264675 -1.12654030 1.60432708 +S 5.76003446 1.15200667 1.99990281 0.83054012 -0.66745591 1.35977197 +S 3.45602069 1.15200677 2.66653726 0.01630056 1.72600293 -1.48412430 +S 2.88001726 -0.00000013 5.33307487 -0.07182913 -0.53236032 -0.28303912 +Li 5.18403104 1.15200669 4.66644029 -1.59075713 -0.90547550 -0.11961256 +Li 1.72801034 4.60802753 4.66644029 0.59096277 1.15262568 0.76319361 +Li 4.03202412 5.18403086 2.66653706 -0.89014488 0.10322518 -1.20516884 +Li 0.00000000 0.00000000 0.00000000 -1.09205747 26.03805351 -1.69934356 +16 +Lattice="6.91204138 -3e-07 -3e-07 0.0 6.91204138 -3e-07 0.0 0.0 7.99961245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.96202087402344 pbc="T T T" +Sc 6.65611061 3.27710366 3.65363664 -0.52918547 -1.14256573 -1.95349181 +Sc 0.00000000 5.76003446 1.99990286 0.22579825 0.55015743 1.24779999 +Sc 4.60802761 4.60802741 5.33307459 -0.53352237 0.66581780 3.22952867 +Sc 0.57600343 1.72801032 5.99970924 1.47558641 -0.16313407 0.82365501 +S 0.00000000 0.57600343 -0.00000002 1.02533758 -25.71261978 0.63595223 +S 5.18403104 2.88001704 7.33297776 0.59518147 0.11373538 -2.20467997 +S 3.45602069 5.18403088 -0.00000038 -1.08614504 0.54075086 -0.18608883 +S 1.15200692 5.18403098 -0.00000028 1.52658129 -0.64021611 -0.52867913 +S 3.45602069 2.88001711 1.33326849 -0.49264675 -1.12654030 1.60432708 +S 5.76003446 1.15200667 1.99990281 0.83054012 -0.66745591 1.35977197 +S 3.45602069 1.15200677 2.66653726 0.01630056 1.72600293 -1.48412430 +S 2.88001726 -0.00000013 5.33307487 -0.07182913 -0.53236032 -0.28303912 +Li 5.18403104 1.15200669 4.66644029 -1.59075713 -0.90547550 -0.11961256 +Li 1.72801034 4.60802753 4.66644029 0.59096277 1.15262568 0.76319361 +Li 4.03202412 5.18403086 2.66653706 -0.89014488 0.10322518 -1.20516884 +Li 0.00000000 0.00000000 0.00000000 -1.09205747 26.03805351 -1.69934356 +4 +Lattice="3.58289921 -1.6e-07 -1.6e-07 0.0 3.58289921 -1.6e-07 0.0 0.0 3.74832008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.421428680419922 pbc="T T T" +Li 0.96122952 2.88281037 1.46977704 -0.53506935 0.05981379 -2.96528411 +S 2.40286197 0.56631068 1.54964722 3.03463459 0.03890991 -4.94875383 +S 2.79148894 2.51514951 1.50788097 0.85722136 -1.85399890 -0.73454845 +Sc 0.71657984 1.07486980 2.24899212 -3.35678482 1.75527596 8.64858532 +4 +Lattice="3.64918151 -1.6e-07 -1.6e-07 0.0 3.64918151 -1.6e-07 0.0 0.0 3.64918151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.105932235717773 pbc="T T T" +Li 1.59984832 1.71454075 1.96252445 -1.82174850 2.65198851 3.17795777 +S 0.85337427 0.18485224 1.41263019 3.82877064 -0.65369725 -4.52982759 +S 2.74468896 0.16565404 1.99312121 -4.45849609 6.72972441 7.84013462 +Sc 3.28426336 2.18950905 1.45967284 2.45147300 -8.72801495 -6.48826456 +4 +Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.376123428344727 pbc="T T T" +Li 0.56190755 1.54703757 3.34800614 0.26372239 1.20770144 1.32900453 +S 3.08481336 1.78181360 2.22124817 9.40163231 10.17977810 8.98047256 +S 0.42632841 0.12079716 1.90223033 -4.04688692 -1.65233266 2.28006768 +Sc 2.38489218 0.31986312 1.60571748 -5.61846828 -9.73514748 -12.58954430 +4 +Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.32125473022461 pbc="T T T" +Li 0.62501255 1.74253265 4.07702803 -0.00109568 -0.00072661 0.01960402 +S 2.60524032 1.74171264 2.58931797 0.01326257 0.00033456 -0.00199128 +S 0.61880281 0.14257272 1.95427704 -0.02076549 -0.00043878 -0.04425211 +Sc 2.60888582 0.14269344 0.45657903 0.00859863 0.00083077 0.02663925 +4 +Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.32125473022461 pbc="T T T" +Li 0.62501255 1.74253265 4.07702803 -0.00109568 -0.00072661 0.01960402 +S 2.60524032 1.74171264 2.58931797 0.01326257 0.00033456 -0.00199128 +S 0.61880281 0.14257272 1.95427704 -0.02076549 -0.00043878 -0.04425211 +Sc 2.60888582 0.14269344 0.45657903 0.00859863 0.00083077 0.02663925 +4 +Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.27480411529541 pbc="T T T" +Li 0.22890813 0.35144593 0.79247747 3.59251046 -1.18790448 -3.88847780 +S 0.79013211 2.17106233 1.34794044 -1.36702490 -2.61166453 -6.21097851 +S 2.61427219 0.87897416 1.66969618 -3.82978106 4.90742779 -0.99981761 +Sc 2.38120784 -0.98199346 2.15643763 1.60429406 -1.10785949 11.09927368 +4 +Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.614242553710938 pbc="T T T" +Li 0.65237373 0.11222788 1.04222531 -0.00015691 -0.00213314 0.00227071 +S 0.65511848 2.07659190 0.34299440 -0.03503398 0.02588806 -1.15491796 +S 2.35233889 1.09720506 1.74191449 0.03819928 -0.01778606 1.15233898 +Sc 2.35468921 -0.86653592 2.83941750 -0.00300860 -0.00596915 0.00030810 +4 +Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.614242553710938 pbc="T T T" +Li 0.65237373 0.11222788 1.04222531 -0.00015691 -0.00213314 0.00227071 +S 0.65511848 2.07659190 0.34299440 -0.03503398 0.02588806 -1.15491796 +S 2.35233889 1.09720506 1.74191449 0.03819928 -0.01778606 1.15233898 +Sc 2.35468921 -0.86653592 2.83941750 -0.00300860 -0.00596915 0.00030810 +4 +Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.800552368164062 pbc="T T T" +Sc 2.94056779 4.18235922 2.44251379 3.74009705 0.04070711 0.51902819 +Li 1.36883493 1.30380957 1.85965254 -3.77663970 -1.15671170 -0.66455209 +S 3.14348737 1.60265131 1.82408620 3.04386854 2.65339684 -1.92813683 +S 1.14129901 3.26989648 2.61863420 -3.00732541 -1.53739107 2.07366085 +4 +Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.760652542114258 pbc="T T T" +Sc 3.09917454 4.16768686 2.86711263 0.00101147 -0.06168114 0.13978669 +Li 1.19790627 1.70057172 0.78133510 0.00049787 -0.04599648 0.02000663 +S 3.10009807 1.07417042 1.19539877 -0.00068966 0.09482134 -0.50189060 +S 1.19701016 3.41628759 3.90104022 -0.00081970 0.01285659 0.34209725 +4 +Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.760652542114258 pbc="T T T" +Sc 3.09917454 4.16768686 2.86711263 0.00101147 -0.06168114 0.13978669 +Li 1.19790627 1.70057172 0.78133510 0.00049787 -0.04599648 0.02000663 +S 3.10009807 1.07417042 1.19539877 -0.00068966 0.09482134 -0.50189060 +S 1.19701016 3.41628759 3.90104022 -0.00081970 0.01285659 0.34209725 +4 +Lattice="3.39004214 -1.5e-07 -1.5e-07 0.0 3.39004214 -1.5e-07 0.0 0.0 6.0999898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.642387390136719 pbc="T T T" +Sc 0.80453677 2.41829283 5.49142533 -1.21694386 -0.85821205 9.05356121 +Li 0.36831926 1.31815882 3.56855874 -2.77552128 -1.17757797 -1.75113380 +S 2.98110946 2.82826521 2.36906907 -0.73411089 0.31178647 -4.29861736 +S 1.35601686 3.05103797 3.65999405 4.72657585 1.72400343 -3.00381160 +4 +Lattice="3.39004214 -1.5e-07 -1.5e-07 0.0 3.39004214 -1.5e-07 0.0 0.0 6.0999898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.8718318939209 pbc="T T T" +Sc 1.37943418 1.55876918 6.21866271 -0.00171521 0.00461033 0.06166038 +Li -0.31995909 1.54716575 3.33993621 0.00225422 0.00693462 0.00771663 +S 3.07430250 3.25574881 1.16755052 -0.00123835 -0.00276831 0.16497992 +S 1.37620479 3.25407108 4.36289776 0.00069925 -0.00877666 -0.23435698 +4 +Lattice="3.61437308 -1.232e-05 6.513e-05 -1.156e-05 3.31569052 0.00040662 7.659e-05 0.00080677 6.17402557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.920921325683594 pbc="T T T" +Sc 1.46848288 1.52282637 0.11318979 0.00006091 -0.00025231 0.33951738 +Li 3.27627381 1.52120236 3.41394694 -0.00036693 0.00104208 0.00351568 +S 3.27564201 3.18036416 1.14351825 0.00019269 0.00021556 0.06541336 +S 1.46865164 3.18162251 4.42882791 0.00011334 -0.00100535 -0.40844643 +4 +Lattice="5.76041687 -2.5e-07 0.07722587 0.0 3.67179973 -1.6e-07 0.0 0.0 3.61988597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.585464477539062 pbc="T T T" +Sc 0.49661596 1.74640813 0.95696668 -0.64562410 -3.58271217 -3.31221890 +Li 3.84861700 1.39542759 1.50008545 0.07421827 -2.00489306 0.48944849 +S 2.37704219 2.61205441 1.42148132 1.03661835 3.24390292 0.32942399 +S 5.18437518 3.30461997 2.24143501 -0.46521235 2.34370208 2.49334621 +4 +Lattice="5.76041687 -2.5e-07 0.07722587 0.0 3.67179973 -1.6e-07 0.0 0.0 3.61988597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.75333595275879 pbc="T T T" +Sc 0.78567328 1.48526425 0.44001475 0.00538905 -0.07524175 -0.10587782 +Li 3.71989789 0.96366662 1.21982079 0.05740196 0.16512875 -0.06019099 +S 2.22472415 2.93026143 1.60459638 -0.33912975 0.59684145 0.08879326 +S 5.17635495 3.67931777 2.85553655 0.27633893 -0.68672854 0.07727526 +4 +Lattice="6.57236519 0.67700092 0.36271719 0.41119437 3.35100696 -0.02854889 0.18765985 -0.04572481 3.34379728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.64250946044922 pbc="T T T" +Sc 1.12406754 1.51221751 0.38358349 0.01646722 0.02601005 -0.01733039 +Li 4.36133733 1.07157513 1.34115967 -0.01790673 0.01788926 -0.00666468 +S 2.85620076 2.98209562 1.59365740 0.14415717 0.00268553 0.11467740 +S 6.15555818 0.67426089 2.89519420 -0.14271775 -0.04658484 -0.09068251 +4 +Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.720924377441406 pbc="T T T" +Sc 2.12690158 4.43058660 3.18569925 0.84577727 -6.85956907 7.54615688 +Li 3.84117799 1.89256174 2.30011485 1.84236562 0.52232742 -0.17781872 +S 1.82369639 1.30809590 1.93604331 -0.94599199 7.72770977 -6.75924587 +S 0.00000000 4.11289087 1.49513333 -1.74215055 -1.39046991 -0.60909307 +4 +Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.67087173461914 pbc="T T T" +Sc 1.94740191 4.07690084 3.63096300 0.00014233 0.00179469 0.00138827 +Li 4.23429180 1.79637665 1.75970763 -0.00209100 -0.00361022 0.00022594 +S 1.94770951 1.79196083 2.60684303 0.00144448 0.00239054 -0.04724008 +S -0.33762717 4.07889679 0.91947704 0.00050422 -0.00057506 0.04562592 +4 +Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.67087173461914 pbc="T T T" +Sc 1.94740191 4.07690084 3.63096300 0.00014233 0.00179469 0.00138827 +Li 4.23429180 1.79637665 1.75970763 -0.00209100 -0.00361022 0.00022594 +S 1.94770951 1.79196083 2.60684303 0.00144448 0.00239054 -0.04724008 +S -0.33762717 4.07889679 0.91947704 0.00050422 -0.00057506 0.04562592 +4 +Lattice="3.29216004 -2.2e-07 -1.45049991 0.0 4.0045181 -1.8e-07 0.0 0.0 5.40040198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.791085243225098 pbc="T T T" +Sc 0.44445497 0.65686672 -0.07159618 4.18455124 1.07247734 5.30306482 +Li 1.51494571 2.19535309 2.50166414 -0.09154949 0.29407924 0.30732566 +S 0.67430934 0.07480427 2.28492469 -2.20586967 -1.41110826 -3.64988494 +S 2.63372803 0.40045199 2.24048036 -1.88713312 0.04455177 -1.96050644 +4 +Lattice="3.29216004 -2.2e-07 -1.45049991 0.0 4.0045181 -1.8e-07 0.0 0.0 5.40040198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.932470321655273 pbc="T T T" +Sc 0.75381003 0.32855781 -0.05849967 -0.01359445 -0.00105365 0.38325787 +Li 1.49152828 2.34510881 2.26047290 0.13630491 -0.16215400 -0.16156131 +S 0.67525755 0.02389844 2.75320101 -1.25996315 -1.76598001 0.48667973 +S 2.34684223 0.62991106 2.00029870 1.13725162 1.92918742 -0.70837635 +4 +Lattice="5.14304376 -0.12995478 -1.94263014 0.07813541 3.80029847 -0.046288 -1.18103851 0.07521918 4.73956041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.581378936767578 pbc="T T T" +Sc 0.97784883 0.28304122 -0.31870115 -0.00176668 -0.01517662 0.01667826 +Li 1.95191848 2.19997301 2.20331191 0.08237451 0.00438238 0.20768617 +S 0.36061179 0.33065964 2.04745996 0.44543535 -0.00319771 -0.29542565 +S 2.97471923 0.26538724 1.06240770 -0.52604312 0.01399198 0.07106116 +4 +Lattice="4.85511077 -2.1e-07 -2.1e-07 0.0 3.53648502 -1.5e-07 0.0 0.0 4.19490997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.038772583007812 pbc="T T T" +Sc 3.26894924 1.99192183 0.28519341 -3.51631665 2.01881385 -0.77810049 +Li 1.15245395 0.40133385 1.91230812 0.60459113 -0.55068529 0.30656081 +S 3.19680603 1.26359926 2.50052016 -2.88380527 -3.64722347 -1.20489049 +S 0.00000000 2.12189101 1.67796407 5.79552984 2.17909455 1.67642975 +4 +Lattice="4.85511077 -2.1e-07 -2.1e-07 0.0 3.53648502 -1.5e-07 0.0 0.0 4.19490997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.000019073486328 pbc="T T T" +Sc 3.11865768 2.54966545 0.50285670 -0.00073620 -0.15455629 0.11160606 +Li 0.69044443 0.43952020 2.62719043 0.00054488 -0.00854259 0.01236500 +S 3.11801088 0.56932473 2.66759507 0.00180139 0.17018445 -0.09723119 +S 0.69109628 2.22023557 0.57834360 -0.00161002 -0.00708558 -0.02673986 +4 +Lattice="5.04025499 -4.6e-07 1.65e-06 -6.6e-07 3.69631035 0.00239983 -9.1e-07 -0.00243244 3.71846312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.218082427978516 pbc="T T T" +Sc 3.23721617 2.43457493 0.48485878 -0.00003883 -0.00115969 0.00014337 +Li 0.71713804 0.58332148 2.34296996 -0.00000851 0.00049325 0.00001310 +S 3.23725682 0.58487195 2.34293985 0.00008627 -0.00024945 -0.00000609 +S 0.71710762 2.43344054 0.48497401 -0.00003894 0.00091587 -0.00015038 +4 +Lattice="5.04025499 -4.6e-07 1.65e-06 -6.6e-07 3.69631035 0.00239983 -9.1e-07 -0.00243244 3.71846312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.218082427978516 pbc="T T T" +Sc 3.23721617 2.43457493 0.48485878 -0.00003883 -0.00115969 0.00014337 +Li 0.71713804 0.58332148 2.34296996 -0.00000851 0.00049325 0.00001310 +S 3.23725682 0.58487195 2.34293985 0.00008627 -0.00024945 -0.00000609 +S 0.71710762 2.43344054 0.48497401 -0.00003894 0.00091587 -0.00015038 +4 +Lattice="2.58142102 -3.44839583 -2.13815781 0.0 4.30757104 -2.13815781 0.0 0.0 4.80904222" Properties=species:S:1:pos:R:3:forces:R:3 energy=23.90390396118164 pbc="T T T" +Li 1.15115938 -0.44723962 -1.41599440 -0.13067657 0.48338374 -1.08959615 +S 0.12096159 2.53053913 2.36236291 2.20574713 -3.75098276 -0.49064562 +S 2.19347562 -2.12628579 2.51813827 5.54888725 18.65627289 0.58989006 +Sc 1.80699471 1.12160574 0.32253651 -7.62395906 -15.38867188 0.99035192 +4 +Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.456579208374023 pbc="T T T" +Li 1.99652881 2.62399793 2.98048819 1.03306031 4.10433674 0.32681912 +S 2.84401025 4.86929178 1.67911450 0.76816279 -3.82842374 -0.22681238 +S 1.50211192 1.98376758 1.40303488 -4.68051863 -1.16350615 0.54418385 +Sc 0.00000000 0.00000000 1.57365982 2.87929511 0.88759351 -0.64419031 +4 +Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.255990982055664 pbc="T T T" +Li 2.79263430 3.16264845 3.11229929 -0.01374422 -0.08161833 0.02561780 +S 2.23751243 4.66419098 1.53644006 0.32450292 0.08069921 0.00951940 +S 1.10439496 2.14817229 1.52970361 -0.23146099 0.11866963 -0.08159763 +Sc 0.20810933 -0.49795437 1.45785442 -0.07929784 -0.11775056 0.04646045 +4 +Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.255990982055664 pbc="T T T" +Li 2.79263430 3.16264845 3.11229929 -0.01374422 -0.08161833 0.02561780 +S 2.23751243 4.66419098 1.53644006 0.32450292 0.08069921 0.00951940 +S 1.10439496 2.14817229 1.52970361 -0.23146099 0.11866963 -0.08159763 +Sc 0.20810933 -0.49795437 1.45785442 -0.07929784 -0.11775056 0.04646045 +4 +Lattice="3.64155923 -1.6e-07 -1.6e-07 0.0 3.64155923 -1.6e-07 0.0 0.0 3.64155923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.3292903900146484 pbc="T T T" +Li 3.10737913 1.26195975 1.06449305 3.52875257 -0.14778863 -3.62507415 +S 1.09160323 3.46109989 2.21826773 -4.35692739 18.68372917 5.83349228 +S 1.57389428 2.09290343 1.69201010 -5.31713390 -21.74090004 -8.00441837 +Sc 2.91324738 3.27740343 2.18493581 6.14530754 3.20496202 5.79600048 +16 +Lattice="6.95721397 -3e-07 -3e-07 0.0 6.95721397 -3e-07 0.0 0.0 6.95721397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.58023834228516 pbc="T T T" +Sc 1.92014862 0.38504685 1.92287881 -0.62491298 0.71703380 4.51384640 +Sc 0.57976781 6.37744614 6.37744586 -0.47766706 -2.16921473 -0.81215900 +Sc 0.00000000 1.15953568 4.05837474 -0.19323719 4.21207190 -0.59483778 +Sc 4.05837479 2.31907113 1.15953541 1.23449469 0.43101281 -0.13276365 +S 5.79767829 4.05837454 -0.00000042 1.98859966 0.04267180 0.68633187 +S 5.79767829 3.47860674 2.89883878 0.61635447 -2.07031751 0.05128592 +S 3.47860698 2.89883903 5.79767801 -0.21441811 2.04737473 -1.09954798 +S 4.05837479 4.63814249 4.63814229 -1.57337916 -2.29576492 0.74354726 +S 2.31907130 0.57976771 4.63814254 -1.70640337 -0.34083146 -2.52300715 +S 2.89883918 -0.00000013 -0.00000013 2.83833838 -0.70989418 -1.68227589 +S 5.79767829 6.37744591 4.63814214 -0.66518229 -0.78268868 0.38987952 +S 4.05837479 6.37744599 1.73930304 1.40930438 1.09723186 -0.34206164 +Li 2.31907130 2.89883908 3.47860676 0.16598256 0.84079987 0.69073504 +Li 0.00000000 5.79767829 2.31907105 -1.82451093 -2.10928988 0.45928061 +Li 1.15953568 2.89883913 -0.00000018 -0.25889206 0.45384869 -0.35310602 +Li 6.37744616 1.15953541 1.15953536 -0.71447176 0.63595504 0.00485228 +16 +Lattice="6.95721397 -3e-07 -3e-07 0.0 6.95721397 -3e-07 0.0 0.0 6.95721397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.58023834228516 pbc="T T T" +Sc 1.92014862 0.38504685 1.92287881 -0.62491298 0.71703380 4.51384640 +Sc 0.57976781 6.37744614 6.37744586 -0.47766706 -2.16921473 -0.81215900 +Sc 0.00000000 1.15953568 4.05837474 -0.19323719 4.21207190 -0.59483778 +Sc 4.05837479 2.31907113 1.15953541 1.23449469 0.43101281 -0.13276365 +S 5.79767829 4.05837454 -0.00000042 1.98859966 0.04267180 0.68633187 +S 5.79767829 3.47860674 2.89883878 0.61635447 -2.07031751 0.05128592 +S 3.47860698 2.89883903 5.79767801 -0.21441811 2.04737473 -1.09954798 +S 4.05837479 4.63814249 4.63814229 -1.57337916 -2.29576492 0.74354726 +S 2.31907130 0.57976771 4.63814254 -1.70640337 -0.34083146 -2.52300715 +S 2.89883918 -0.00000013 -0.00000013 2.83833838 -0.70989418 -1.68227589 +S 5.79767829 6.37744591 4.63814214 -0.66518229 -0.78268868 0.38987952 +S 4.05837479 6.37744599 1.73930304 1.40930438 1.09723186 -0.34206164 +Li 2.31907130 2.89883908 3.47860676 0.16598256 0.84079987 0.69073504 +Li 0.00000000 5.79767829 2.31907105 -1.82451093 -2.10928988 0.45928061 +Li 1.15953568 2.89883913 -0.00000018 -0.25889206 0.45384869 -0.35310602 +Li 6.37744616 1.15953541 1.15953536 -0.71447176 0.63595504 0.00485228 +4 +Lattice="3.62587263 -1.6e-07 -1.6e-07 0.0 3.62587263 -1.6e-07 0.0 0.0 3.62587263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.340757369995117 pbc="T T T" +Li 0.01580021 0.40296665 3.21922200 2.16350174 -0.60540378 4.53590250 +S 1.56208307 2.38103996 1.46873492 -12.53406811 -3.56188083 -6.06802797 +S 2.81368274 3.06405003 1.91576189 7.44194603 1.25101185 6.25287342 +Sc 0.00000000 1.08776179 1.45034911 2.92862391 2.91627192 -4.72074747 +4 +Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62057113647461 pbc="T T T" +Sc 2.32983562 1.30696957 0.72499716 -4.47467613 -0.61848009 -2.17147493 +Li 4.05443514 0.50298595 1.94246051 2.10900259 -1.38154376 1.20051014 +S 1.67541457 3.27570257 2.08352283 0.01388830 1.75343633 1.13388085 +S 3.99800399 2.66533617 1.36533786 2.35178423 0.24658768 -0.16291609 +4 +Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30447006225586 pbc="T T T" +Sc 2.41411621 0.90098070 0.43178479 -0.38750815 -0.08961016 0.02085732 +Li 4.63558545 0.77071680 2.05755064 0.07143468 0.01326145 0.20838629 +S 1.46931648 3.02122114 2.12763162 1.97488940 -0.09697188 0.48249030 +S 3.53867113 3.05807558 1.49935134 -1.65881562 0.17332055 -0.71173388 +4 +Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30447006225586 pbc="T T T" +Sc 2.41411621 0.90098070 0.43178479 -0.38750815 -0.08961016 0.02085732 +Li 4.63558545 0.77071680 2.05755064 0.07143468 0.01326145 0.20838629 +S 1.46931648 3.02122114 2.12763162 1.97488940 -0.09697188 0.48249030 +S 3.53867113 3.05807558 1.49935134 -1.65881562 0.17332055 -0.71173388 +4 +Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.123581886291504 pbc="T T T" +Sc 3.41817410 0.63395376 1.01241854 5.73571491 7.84951687 -11.16604328 +Li 1.75835327 1.79636790 2.15946396 -0.99745792 0.87249202 1.15052843 +S 2.30220268 3.84177017 2.27269147 -9.11728096 -2.00752831 9.98139095 +S 0.00000000 2.84153219 1.62373280 4.37902498 -6.71448135 0.03412516 +4 +Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.652341842651367 pbc="T T T" +Sc 3.22032913 0.24909510 0.82559720 -0.16231281 -0.00426848 0.28185543 +Li 2.04135356 2.27818499 2.46928682 0.03809074 -0.00016884 0.14257964 +S 1.88795925 4.30778196 2.91230271 -0.41070849 0.00259975 -0.27183986 +S 0.32908815 2.27856197 0.86112004 0.53493035 0.00183753 -0.15259537 +4 +Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.652341842651367 pbc="T T T" +Sc 3.22032913 0.24909510 0.82559720 -0.16231281 -0.00426848 0.28185543 +Li 2.04135356 2.27818499 2.46928682 0.03809074 -0.00016884 0.14257964 +S 1.88795925 4.30778196 2.91230271 -0.41070849 0.00259975 -0.27183986 +S 0.32908815 2.27856197 0.86112004 0.53493035 0.00183753 -0.15259537 +16 +Lattice="4.74721944 -2.1e-07 -2.1e-07 0.0 4.74721944 -2.1e-07 0.0 0.0 16.06697924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.60212707519531 pbc="T T T" +Sc 1.81837612 2.14108385 9.92892545 -1.14411247 2.80203843 1.00689423 +Sc 4.35161784 -0.00000019 -0.00000019 -0.23078273 -0.11743702 -0.37186119 +Sc 4.35161784 -0.00000019 5.35565950 -1.00985098 -0.99202240 -1.17316401 +Sc 0.39560160 3.95601617 2.67782973 1.50218701 0.27210107 -0.86387777 +S 0.00000000 2.37360972 14.72806425 -0.47207120 0.08306251 2.14711213 +S 0.39560160 1.18680484 12.05023436 -0.82501280 1.64382482 0.30770087 +S 0.39560160 3.56041456 12.05023425 -0.36333025 -1.93854642 0.17374575 +S 3.16481298 4.35161770 9.37240417 1.04632068 -0.24836540 0.45337382 +S 2.76921132 4.35161771 6.69457442 -3.44894004 -1.12610745 1.04604888 +S 1.58240646 0.79120319 5.35565959 3.78002524 2.74351168 -1.33179951 +S 0.00000000 3.95601618 8.03348945 1.98664880 -1.39009786 -0.40590018 +S 1.58240646 -0.00000007 10.71131948 0.04979328 -1.50383520 0.38897890 +Li 1.97800812 3.95601610 14.72806409 -0.05376805 -0.61651188 -1.14167905 +Li 1.97800812 1.58240638 -0.00000016 0.04874597 0.94557315 0.33005574 +Li 3.95601618 1.58240629 8.03348938 0.38244215 0.27059582 -0.44040301 +Li 3.56041458 2.37360956 4.01674455 -1.24829316 -0.82778394 -0.12522569 +16 +Lattice="4.74721944 -2.1e-07 -2.1e-07 0.0 4.74721944 -2.1e-07 0.0 0.0 16.06697924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.60212707519531 pbc="T T T" +Sc 1.81837612 2.14108385 9.92892545 -1.14411247 2.80203843 1.00689423 +Sc 4.35161784 -0.00000019 -0.00000019 -0.23078273 -0.11743702 -0.37186119 +Sc 4.35161784 -0.00000019 5.35565950 -1.00985098 -0.99202240 -1.17316401 +Sc 0.39560160 3.95601617 2.67782973 1.50218701 0.27210107 -0.86387777 +S 0.00000000 2.37360972 14.72806425 -0.47207120 0.08306251 2.14711213 +S 0.39560160 1.18680484 12.05023436 -0.82501280 1.64382482 0.30770087 +S 0.39560160 3.56041456 12.05023425 -0.36333025 -1.93854642 0.17374575 +S 3.16481298 4.35161770 9.37240417 1.04632068 -0.24836540 0.45337382 +S 2.76921132 4.35161771 6.69457442 -3.44894004 -1.12610745 1.04604888 +S 1.58240646 0.79120319 5.35565959 3.78002524 2.74351168 -1.33179951 +S 0.00000000 3.95601618 8.03348945 1.98664880 -1.39009786 -0.40590018 +S 1.58240646 -0.00000007 10.71131948 0.04979328 -1.50383520 0.38897890 +Li 1.97800812 3.95601610 14.72806409 -0.05376805 -0.61651188 -1.14167905 +Li 1.97800812 1.58240638 -0.00000016 0.04874597 0.94557315 0.33005574 +Li 3.95601618 1.58240629 8.03348938 0.38244215 0.27059582 -0.44040301 +Li 3.56041458 2.37360956 4.01674455 -1.24829316 -0.82778394 -0.12522569 12 -Lattice="6.30112541 -2.8e-07 -2.8e-07 0.0 6.14905131 -2.7e-07 0.0 0.0 3.64562081" Properties=species:S:1:pos:R:3 pbc="T T T" -Li 1.62491488 0.90046030 2.95783332 -Li 3.15643428 6.04027064 1.52687411 -Li 2.82242145 3.46527314 2.13939289 -S 5.67101287 2.45962076 1.45824866 -S 0.63011254 4.91924108 1.45824855 -S 5.04090033 4.30433612 2.18737288 -S 5.04090033 0.61490534 2.18737275 -S 3.78067525 1.84471553 1.45824855 -S 1.26022508 2.45962059 1.45824849 -Sc 0.63011254 0.61490516 1.45824838 -Sc 1.89033762 5.53414628 2.18737282 -Sc 2.52045016 1.84471553 2.18737266 -16 -Lattice="4.59286661 -1.23401624 -0.16996089 0.0 5.19782765 -1.52247964 0.0 0.0 15.1495109" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.40893041 stress="-0.03385890473355733 0.014488110311090117 -0.016515573380909494 0.014488110311090117 -0.030464535555155194 -0.01308255715873195 -0.016515573380909494 -0.01308255715873195 -0.031050899366612452" free_energy=-78.51505923 pbc="T T T" -Sc 1.91594260 3.34599264 7.24716256 -1.57187650 1.02891153 0.01180034 -Sc 3.06191109 -0.38952521 11.12195262 0.47730337 -0.63672473 1.26635655 -Sc 2.67917217 2.74537565 2.67324744 4.35716194 -2.26972557 0.82563312 -Sc 1.14821665 3.15671439 0.20498254 4.33893818 0.34953990 1.00797412 -S 3.82738883 2.87002387 -0.02103461 -5.38453831 2.57297907 0.05711993 -S 2.67917217 -0.28669052 13.66103456 0.77801955 -0.45935957 -0.33980544 -S 1.14821665 0.55780057 12.32835553 -1.02454484 -0.25277288 -2.34503166 -S 4.21012774 3.20034147 7.41268413 1.03794942 1.31963485 1.55497389 -S 2.29643330 1.98190570 5.46607599 0.02685523 -1.22278284 -2.66118034 -S 0.00000000 2.16576154 5.67792974 0.29746392 -0.96322484 0.17621261 -S 0.76547778 3.69270136 2.61719118 -2.58582628 1.64632518 0.94279747 -S 0.38273887 1.19662223 -0.39478332 -0.94200244 -1.63122536 0.75074470 -Li 0.76547778 3.25954907 12.84373846 -0.02715722 -0.12314354 -0.39658529 -Li 0.00000000 1.73260920 8.32972143 -0.64483369 -0.79289963 -0.46087079 -Li 3.06191109 0.04362713 3.42032385 0.37281872 0.28663276 0.21133264 -Li 0.00000000 3.03206611 10.47402006 0.49426896 1.14783567 -0.60147184 -16 -Lattice="4.59286661 -1.23401624 -0.16996089 0.0 5.19782765 -1.52247964 0.0 0.0 15.1495109" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.40893041 stress="-0.03385890473355733 0.014488110311090117 -0.016515573380909494 0.014488110311090117 -0.030464535555155194 -0.01308255715873195 -0.016515573380909494 -0.01308255715873195 -0.031050899366612452" free_energy=-78.51505923 pbc="T T T" -Sc 1.91594260 3.34599264 7.24716256 -1.57187650 1.02891153 0.01180034 -Sc 3.06191109 -0.38952521 11.12195262 0.47730337 -0.63672473 1.26635655 -Sc 2.67917217 2.74537565 2.67324744 4.35716194 -2.26972557 0.82563312 -Sc 1.14821665 3.15671439 0.20498254 4.33893818 0.34953990 1.00797412 -S 3.82738883 2.87002387 -0.02103461 -5.38453831 2.57297907 0.05711993 -S 2.67917217 -0.28669052 13.66103456 0.77801955 -0.45935957 -0.33980544 -S 1.14821665 0.55780057 12.32835553 -1.02454484 -0.25277288 -2.34503166 -S 4.21012774 3.20034147 7.41268413 1.03794942 1.31963485 1.55497389 -S 2.29643330 1.98190570 5.46607599 0.02685523 -1.22278284 -2.66118034 -S 0.00000000 2.16576154 5.67792974 0.29746392 -0.96322484 0.17621261 -S 0.76547778 3.69270136 2.61719118 -2.58582628 1.64632518 0.94279747 -S 0.38273887 1.19662223 -0.39478332 -0.94200244 -1.63122536 0.75074470 -Li 0.76547778 3.25954907 12.84373846 -0.02715722 -0.12314354 -0.39658529 -Li 0.00000000 1.73260920 8.32972143 -0.64483369 -0.79289963 -0.46087079 -Li 3.06191109 0.04362713 3.42032385 0.37281872 0.28663276 0.21133264 -Li 0.00000000 3.03206611 10.47402006 0.49426896 1.14783567 -0.60147184 -16 -Lattice="4.70476212 -1.137682 0.20338367 -0.12321537 4.98956687 -1.2574036 1.61807313 0.87205471 15.16332227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.49960902 stress="6.676398757247426e-06 7.680515269193972e-05 -1.500213502553688e-05 7.680515269193972e-05 -4.169516589665619e-05 1.824179657883571e-05 -1.500213502553688e-05 1.824179657883571e-05 3.7274835511068774e-05" free_energy=-85.70497369 pbc="T T T" -Sc 2.40762050 3.88513890 7.41816695 -0.01063885 0.00351841 0.01487319 -Sc 5.06265454 0.03724001 11.85478364 0.01547680 -0.04075583 0.02032982 -Sc 3.08385398 2.90895354 3.27459983 -0.00076965 0.01452202 -0.01556235 -Sc 0.88607937 3.64148546 0.64965136 0.01833014 0.02590551 -0.01914301 -S 3.15998663 2.76997473 0.81530527 0.01429081 0.02720681 -0.01646216 -S 4.80535202 0.79337844 14.22927862 -0.02807204 0.02017946 0.00506448 -S 2.73064796 0.59857258 11.41682327 0.00899151 -0.05487960 -0.00709325 -S 4.76438957 3.54725957 8.41957319 -0.02462255 -0.02194103 0.01379777 -S 3.31704535 2.11027852 5.74016693 -0.01777659 0.00802652 0.00030322 -S 1.15428187 2.25886406 5.99540164 -0.01673559 0.00372821 0.00325617 -S 0.92015055 4.19081095 3.04246396 0.00427822 0.00569665 -0.00661756 -S 0.48347281 1.27480640 -0.44732673 -0.01213169 0.03393812 -0.03853274 -Li 2.23460606 4.10648628 12.74247856 0.03341423 0.02837130 -0.00093545 -Li 0.31303042 1.90802139 8.19054537 -0.03522056 0.01165695 0.02012997 -Li 3.16589578 0.41618589 4.06804678 -0.00640474 0.01504356 -0.00447778 -Li 1.55386552 3.51174014 10.05987078 0.05759052 -0.08021705 0.03106968 -4 -Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.49139132 stress="-0.3137124399300185 -0.08505219645007568 -0.05183491074069729 -0.08505219645007568 -0.5774987335903086 -0.2729473450821185 -0.05183491074069729 -0.2729473450821185 -0.42899903047318266" free_energy=-12.5142838 pbc="T T T" -Li 1.71642247 2.91137074 0.72698155 1.14053926 1.40178301 -3.73992690 -S 1.26033734 1.93526890 2.92274557 -0.32780274 -2.66631783 1.36354769 -S 1.04652184 3.87935797 2.09867098 -7.31274784 -2.66430222 -1.80518510 -Sc 1.83219202 5.20155450 3.24421822 6.50001133 3.92883704 4.18156431 -4 -Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.04777326 stress="-0.22244602065909763 0.05248977673136198 -0.01877344580460876 0.05248977673136198 -0.13998372115679295 -0.0872393323341646 -0.01877344580460876 -0.0872393323341646 -0.23538786315062427" free_energy=-22.06609667 pbc="T T T" -Li 1.25141940 3.01291385 1.14546898 -0.00355432 -0.00065870 -0.00328562 -S 1.25805031 1.05680730 2.62200831 -0.00826471 0.00394624 0.00067453 -S 0.55235169 4.67719650 2.28497264 0.00430883 -0.00221158 0.00269007 -Sc 2.79365231 5.18063452 2.94016635 0.00751020 -0.00107596 -0.00007898 -4 -Lattice="2.29024003 2.37429303 -1.10088839 0.0 4.12765009 2.27429061 0.0 0.0 5.44075015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.04777326 stress="-0.22244602065909763 0.05248977673136198 -0.01877344580460876 0.05248977673136198 -0.13998372115679295 -0.0872393323341646 -0.01877344580460876 -0.0872393323341646 -0.23538786315062427" free_energy=-22.06609667 pbc="T T T" -Li 1.25141940 3.01291385 1.14546898 -0.00355432 -0.00065870 -0.00328562 -S 1.25805031 1.05680730 2.62200831 -0.00826471 0.00394624 0.00067453 -S 0.55235169 4.67719650 2.28497264 0.00430883 -0.00221158 0.00269007 -Sc 2.79365231 5.18063452 2.94016635 0.00751020 -0.00107596 -0.00007898 -4 -Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.21751703 stress="-0.38844222548276 -0.09444873474963142 -0.0069071221089684245 -0.09444873474963142 -0.18395266016479375 -0.04052758287508773 -0.0069071221089684245 -0.04052758287508773 -0.3712025802018244" free_energy=-17.23637983 pbc="T T T" -Li 0.87094856 1.41793563 0.34383443 -0.52615912 3.34921260 0.50084965 -S 0.03224552 3.81560803 2.36927340 -1.61808636 -0.79845555 -4.65680864 -S 1.23931978 -0.08156325 1.84864130 -0.01614535 -2.83510874 3.06964032 -Sc 1.65918808 2.10106474 -1.77915384 2.16039083 0.28435170 1.08631868 -4 -Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33948568 stress="-0.27720156356933906 -0.10557491247471835 0.0849800059758805 -0.10557491247471835 -0.06050695706169675 0.03456509086516812 0.0849800059758805 0.03456509086516812 -0.3076558774112403" free_energy=-19.3852019 pbc="T T T" -Li 0.58510966 1.66326609 0.18875092 -0.00368596 0.00484484 -0.00741930 -S -0.13029175 3.57104669 2.14273378 0.00094969 0.00139439 0.00866390 -S 1.40245707 -0.19979202 2.14379526 -0.00078981 -0.00290493 0.00538927 -Sc 1.94442696 2.21852439 -1.69268471 0.00352609 -0.00333430 -0.00663387 -4 -Lattice="2.76531347 -2.84100354 -1.82131477 0.0 3.96462605 -1.82131477 0.0 0.0 4.36296312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33948568 stress="-0.27720156356933906 -0.10557491247471835 0.0849800059758805 -0.10557491247471835 -0.06050695706169675 0.03456509086516812 0.0849800059758805 0.03456509086516812 -0.3076558774112403" free_energy=-19.3852019 pbc="T T T" -Li 0.58510966 1.66326609 0.18875092 -0.00368596 0.00484484 -0.00741930 -S -0.13029175 3.57104669 2.14273378 0.00094969 0.00139439 0.00866390 -S 1.40245707 -0.19979202 2.14379526 -0.00078981 -0.00290493 0.00538927 -Sc 1.94442696 2.21852439 -1.69268471 0.00352609 -0.00333430 -0.00663387 -4 -Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.47756803 stress="-0.032626823323572494 -0.026584116805257532 -0.014402430394021141 -0.026584116805257532 -0.06709364589050432 -0.02221767637092711 -0.014402430394021141 -0.02221767637092711 -0.019029899553006886" free_energy=-19.50520528 pbc="T T T" -Sc 2.11858761 2.15312094 4.50312904 0.28695701 -0.29197460 -1.22792889 -Li 3.07174479 -0.42328464 1.70530977 -0.07255309 0.58104066 1.13130086 -S 0.40059377 4.16033860 2.78432217 0.01354895 0.07238221 2.05932379 -S 1.53517640 1.77266917 2.25859084 -0.22795286 -0.36144826 -1.96269576 -4 -Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.5781701 stress="-0.008575410414576936 -0.022040394224681476 -3.930992325212689e-05 -0.022040394224681476 -0.06585163103760601 -3.2398444295162195e-05 -3.930992325212689e-05 -3.2398444295162195e-05 0.03072350878233462" free_energy=-19.62500842 pbc="T T T" -Sc 2.30362419 2.22141052 4.50705857 0.00200388 0.00015720 -0.00019914 -Li 2.91460575 -0.13210233 2.24700601 -0.00093234 -0.00170921 0.00055422 -S 0.60991373 3.96220105 2.24863987 -0.00136525 0.00121187 0.00067363 -S 1.29795891 1.61133487 2.24864733 0.00029371 0.00034014 -0.00102871 -4 -Lattice="3.83794101 -2.21583658 -1.9e-07 0.0 4.4316727 -1.9e-07 0.0 0.0 4.51718143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.5781701 stress="-0.008575410414576936 -0.022040394224681476 -3.930992325212689e-05 -0.022040394224681476 -0.06585163103760601 -3.2398444295162195e-05 -3.930992325212689e-05 -3.2398444295162195e-05 0.03072350878233462" free_energy=-19.62500842 pbc="T T T" -Sc 2.30362419 2.22141052 4.50705857 0.00200388 0.00015720 -0.00019914 -Li 2.91460575 -0.13210233 2.24700601 -0.00093234 -0.00170921 0.00055422 -S 0.60991373 3.96220105 2.24863987 -0.00136525 0.00121187 0.00067363 -S 1.29795891 1.61133487 2.24864733 0.00029371 0.00034014 -0.00102871 -4 -Lattice="3.58579823 -0.0485238 -1.36414007 0.0 3.06939089 0.10431647 0.0 0.0 4.46468179" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.52811381 stress="-0.7636309290352117 0.12263172070373529 0.012321440085764608 0.12263172070373529 -1.8554876067069372 -0.0013899358854007316 0.012321440085764608 -0.0013899358854007316 -0.30937561370262634" free_energy=1.52062609 pbc="T T T" -Li 2.04982791 1.90743953 1.52378352 -1.29722133 -0.70801025 0.18194469 -S 3.01940135 0.21831529 2.35200371 0.23786610 1.27798050 5.85688518 -S 0.54832259 0.67954296 2.12501230 23.56954540 -14.97920457 7.00781787 -Sc 0.00000000 2.14857362 1.85889425 -22.51019017 14.40923432 -13.04664774 -4 -Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.96922154 stress="-0.7333880272596225 -0.07973495561694818 0.04671694151461681 -0.07973495561694818 -0.89336162659477 -0.026023041672635052 0.04671694151461681 -0.026023041672635052 -0.20453582189732075" free_energy=-10.98474498 pbc="T T T" -Li 1.24677054 0.36642302 2.43729141 5.16980906 0.26275059 3.37899571 -S 1.89786181 2.45980828 2.15688509 -6.63427183 -4.04209033 5.68513502 -S 0.02487330 3.07537250 1.97737401 -2.86871240 6.25183281 1.88216480 -Sc 0.00000000 1.21949476 1.40948146 4.33317517 -2.47249308 -10.94629553 -4 -Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8982251 stress="-0.42155198951333994 0.15633269465942765 -5.431433642849472e-05 0.15633269465942765 -0.24142642913916626 -8.939332788945912e-05 -5.431433642849472e-05 -8.939332788945912e-05 -0.07165856064774755" free_energy=-17.95908028 pbc="T T T" -Li 1.67233076 0.25578000 2.83553042 0.00104713 0.00013183 0.00699587 -S 1.67251896 2.28825010 2.22070383 -0.00091269 0.00166745 0.00210939 -S -0.08777616 3.30460925 2.21903756 0.00054446 -0.00043085 -0.00988820 -Sc -0.08756792 1.27245917 0.70576017 -0.00067890 -0.00136843 0.00078295 -4 -Lattice="3.52037803 -2.03249148 -1.8e-07 0.0 4.06498254 -1.8e-07 0.0 0.0 3.52370351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8982251 stress="-0.42155198951333994 0.15633269465942765 -5.431433642849472e-05 0.15633269465942765 -0.24142642913916626 -8.939332788945912e-05 -5.431433642849472e-05 -8.939332788945912e-05 -0.07165856064774755" free_energy=-17.95908028 pbc="T T T" -Li 1.67233076 0.25578000 2.83553042 0.00104713 0.00013183 0.00699587 -S 1.67251896 2.28825010 2.22070383 -0.00091269 0.00166745 0.00210939 -S -0.08777616 3.30460925 2.21903756 0.00054446 -0.00043085 -0.00988820 -Sc -0.08756792 1.27245917 0.70576017 -0.00067890 -0.00136843 0.00078295 -4 -Lattice="3.58337346 -1.6e-07 -1.6e-07 0.0 3.58337346 -1.6e-07 0.0 0.0 3.58337346" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.07310109 stress="-2.0094611323765483 0.08907439271504318 0.042911273106501197 0.08907439271504318 -1.8709802618348133 0.15332704783030623 0.042911273106501197 0.15332704783030623 -0.1099822323908423" free_energy=3.0574841 pbc="T T T" -Li 1.01820704 0.65195247 0.99057285 0.41478384 3.25937975 -3.73037785 -S 3.18733344 3.30429267 2.05596991 10.19278294 38.88138693 -3.51222917 -S 2.94456293 1.83884992 2.16363910 6.39630885 -41.49324522 3.32329105 -Sc 1.43334938 2.86669881 2.15002424 -17.00387564 -0.64752146 3.91931597 -4 -Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.93934493 stress="-0.9195566137797934 0.03616302049212875 -0.03687222610981692 0.03616302049212875 -0.6212933206595945 0.06861729641586342 -0.03687222610981692 0.06861729641586342 -0.12744421449493168" free_energy=-14.94163083 pbc="T T T" -Li 0.52045693 2.46527890 2.99350068 1.84481160 -0.51540205 1.36278168 -S 0.36895976 0.37686249 1.44719464 4.03374627 -1.44288767 -2.38664708 -S 2.70016611 2.74096155 2.07637775 -1.58879393 -4.46877111 6.45609081 -Sc 2.34995791 0.77278706 1.42656329 -4.28976394 6.42706084 -5.43222541 -4 -Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.02882485 stress="-0.4780535097107816 -1.3056506834780047e-05 1.0640119059712596e-05 -1.3056506834780047e-05 -0.14474002970671734 0.053906010691177855 1.0640119059712596e-05 0.053906010691177855 -0.1836782490890782" free_energy=-21.02946508 pbc="T T T" -Li 0.50576711 2.47535376 3.21186067 -0.00051147 0.00518703 -0.00719465 -S 0.50574858 0.12345246 1.27219825 -0.00119169 -0.00090413 0.00147372 -S 2.46402350 2.66311440 2.64989517 0.00070934 -0.00615010 0.00145638 -Sc 2.46400149 1.09396938 0.80968224 0.00099382 0.00186720 0.00426455 -4 -Lattice="3.91659652 -1.7e-07 -1.7e-07 0.0 3.86393485 -1.7e-07 0.0 0.0 3.56640786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.02882485 stress="-0.4780535097107816 -1.3056506834780047e-05 1.0640119059712596e-05 -1.3056506834780047e-05 -0.14474002970671734 0.053906010691177855 1.0640119059712596e-05 0.053906010691177855 -0.1836782490890782" free_energy=-21.02946508 pbc="T T T" -Li 0.50576711 2.47535376 3.21186067 -0.00051147 0.00518703 -0.00719465 -S 0.50574858 0.12345246 1.27219825 -0.00119169 -0.00090413 0.00147372 -S 2.46402350 2.66311440 2.64989517 0.00070934 -0.00615010 0.00145638 -Sc 2.46400149 1.09396938 0.80968224 0.00099382 0.00186720 0.00426455 -4 -Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.00914866 stress="-0.9561532088048306 0.014542135091427244 0.1516384122236719 0.014542135091427244 -0.4699556832467294 -0.06146950103467644 0.1516384122236719 -0.06146950103467644 -0.1722772726094194" free_energy=-13.02298526 pbc="T T T" -Li 1.55403647 2.22969510 0.74675906 -0.42646337 -3.68860487 -4.81468880 -S 1.18192755 0.47063914 2.08019617 -16.71159293 4.53758384 8.55741220 -S 2.73707254 0.41177800 1.65356470 17.65522288 3.21596025 -5.28178708 -Sc 4.38784291 2.06976963 2.20838348 -0.51716658 -4.06493922 1.53906368 -4 -Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.19504306 stress="-0.1922299999835324 0.0049799680799336755 7.773787133269346e-06 0.0049799680799336755 -0.2378845724260365 -8.592435953238447e-07 7.773787133269346e-06 -8.592435953238447e-07 -0.16017749430263062" free_energy=-22.21891497 pbc="T T T" -Li 1.45647864 2.05214759 0.75213420 -0.00327890 0.00307524 -0.00109007 -S 1.04349052 0.58543658 2.59214975 0.00138076 0.00730967 0.00190941 -S 3.38054863 0.52873570 0.75211553 0.00280484 -0.00579376 0.00023439 -Sc 3.98036168 2.01556194 2.59250393 -0.00090671 -0.00459114 -0.00105372 -4 -Lattice="4.87538101 -2.1e-07 -2.1e-07 0.0 2.95681348 -1.3e-07 0.0 0.0 3.68063868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.19504306 stress="-0.1922299999835324 0.0049799680799336755 7.773787133269346e-06 0.0049799680799336755 -0.2378845724260365 -8.592435953238447e-07 7.773787133269346e-06 -8.592435953238447e-07 -0.16017749430263062" free_energy=-22.21891497 pbc="T T T" -Li 1.45647864 2.05214759 0.75213420 -0.00327890 0.00307524 -0.00109007 -S 1.04349052 0.58543658 2.59214975 0.00138076 0.00730967 0.00190941 -S 3.38054863 0.52873570 0.75211553 0.00280484 -0.00579376 0.00023439 -Sc 3.98036168 2.01556194 2.59250393 -0.00090671 -0.00459114 -0.00105372 -16 -Lattice="7.01414297 2.58197671 1.40266195 0.0 4.42993091 -0.89238413 0.0 0.0 8.63298592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.71061459 stress="-0.12431917629065432 0.0022832268755572146 0.0205230964508654 0.0022832268755572146 -0.1351392739409021 -0.023133428848495653 0.0205230964508654 -0.023133428848495653 -0.14763040859496232" free_energy=-71.81592735 pbc="T T T" -Sc 3.64696534 2.84460835 2.95277235 -1.76117660 2.82034675 3.94819613 -Sc 1.75353574 0.64549418 3.22832743 -1.18930423 -0.37561001 -2.90682625 -Sc 5.84511912 2.52080814 1.09451961 -1.22656757 -1.78533217 -4.42368730 -Sc 0.58451189 2.06096928 6.93921667 1.13032092 -0.92522845 -0.57418416 -Li 2.92255959 1.07582364 5.62035091 0.82027245 0.09195497 0.18605253 -Li 5.26060723 4.88976982 1.89590472 -0.25708081 1.56847648 -0.07057358 -Li 1.16902385 3.01445581 4.02971255 -1.11660824 0.81474546 1.13736561 -Li 5.26060723 5.62809161 6.78308246 -0.56759509 -0.74713474 -0.66573100 -S 2.92255959 4.76743271 7.03494395 -0.99044490 -0.45345099 -2.07946424 -S 0.58451189 3.53761290 0.16701586 1.48486074 -1.09187014 1.48536561 -S 5.84511912 3.25912998 3.10403540 -1.22162179 1.52205383 7.22578834 -S 4.67609534 3.93628327 5.52482433 -1.12487515 0.18656364 -2.59019203 -S 2.92255959 2.55246726 7.48113601 0.55867233 -0.23655586 -0.67533695 -S 0.58451189 1.32264744 0.61320792 2.45220604 0.96297610 -1.00623989 -S 3.50707148 1.29098836 1.42074644 0.87289011 -2.44047086 0.73753097 -S 5.84511912 3.25912998 7.42052836 2.13605180 0.08853597 0.27193621 -16 -Lattice="7.01414297 2.58197671 1.40266195 0.0 4.42993091 -0.89238413 0.0 0.0 8.63298592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.71061459 stress="-0.12431917629065432 0.0022832268755572146 0.0205230964508654 0.0022832268755572146 -0.1351392739409021 -0.023133428848495653 0.0205230964508654 -0.023133428848495653 -0.14763040859496232" free_energy=-71.81592735 pbc="T T T" -Sc 3.64696534 2.84460835 2.95277235 -1.76117660 2.82034675 3.94819613 -Sc 1.75353574 0.64549418 3.22832743 -1.18930423 -0.37561001 -2.90682625 -Sc 5.84511912 2.52080814 1.09451961 -1.22656757 -1.78533217 -4.42368730 -Sc 0.58451189 2.06096928 6.93921667 1.13032092 -0.92522845 -0.57418416 -Li 2.92255959 1.07582364 5.62035091 0.82027245 0.09195497 0.18605253 -Li 5.26060723 4.88976982 1.89590472 -0.25708081 1.56847648 -0.07057358 -Li 1.16902385 3.01445581 4.02971255 -1.11660824 0.81474546 1.13736561 -Li 5.26060723 5.62809161 6.78308246 -0.56759509 -0.74713474 -0.66573100 -S 2.92255959 4.76743271 7.03494395 -0.99044490 -0.45345099 -2.07946424 -S 0.58451189 3.53761290 0.16701586 1.48486074 -1.09187014 1.48536561 -S 5.84511912 3.25912998 3.10403540 -1.22162179 1.52205383 7.22578834 -S 4.67609534 3.93628327 5.52482433 -1.12487515 0.18656364 -2.59019203 -S 2.92255959 2.55246726 7.48113601 0.55867233 -0.23655586 -0.67533695 -S 0.58451189 1.32264744 0.61320792 2.45220604 0.96297610 -1.00623989 -S 3.50707148 1.29098836 1.42074644 0.87289011 -2.44047086 0.73753097 -S 5.84511912 3.25912998 7.42052836 2.13605180 0.08853597 0.27193621 -16 -Lattice="6.88752066 -3e-07 -3e-07 0.0 6.88752066 -3e-07 0.0 0.0 6.88752066" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.76281237 stress="-0.05652913190355798 -0.0017007592387906602 0.021862101996289473 -0.0017007592387906602 -0.033185472818503384 -0.004354438917300172 0.021862101996289473 -0.004354438917300172 -0.08223828270831302" free_energy=-73.85683636 pbc="T T T" -Sc 4.94323267 0.37351588 6.63283149 0.43023242 2.42225072 -2.90082643 -Sc 6.31356063 1.14791986 2.29583987 -1.13025949 3.85829635 -1.19406935 -Sc 0.00000000 6.31356063 4.59168019 -1.26959529 -0.70622200 -0.03367509 -Sc 2.86980030 5.73960040 5.16564012 1.97423204 3.03988170 1.96172010 -S 2.86980030 3.44376020 1.72187989 -0.75587820 0.59570879 -0.90792384 -S 2.29584020 2.86980020 4.59168024 0.40228308 -1.03338444 0.79963095 -S 0.57396003 3.44376031 1.14791996 0.19246264 -1.46655751 1.63368768 -S 1.14792013 4.59168041 5.73960028 -2.94704129 -1.15757692 0.92018592 -S 5.16564049 2.86980007 0.57395968 0.79661575 0.33086595 -0.28728611 -S 3.44376033 4.59168031 3.44375998 1.40503546 -1.72879033 -3.50330640 -S 4.01772036 0.57395986 1.72187997 -1.92032497 -1.70949024 2.64146090 -S 6.31356063 1.72187989 4.59168011 -0.44358550 0.06083515 1.25467621 -Li 1.72188016 -0.00000007 2.86980022 2.02026880 0.03709763 -1.06950417 -Li 5.16564049 4.01772014 5.16564010 0.20839363 -1.01360090 0.38892380 -Li 1.14792013 0.57395998 -0.00000007 0.45870061 0.74208666 -0.08232715 -Li 6.31356063 5.73960025 1.14791961 0.57846031 -2.27140059 0.37863297 -16 -Lattice="6.827624 -0.67210677 -0.14090487 -0.6441284 7.15384281 -0.04091669 -0.12046354 -8.775e-05 7.89072204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.73333815 stress="0.008743164528892868 0.0030356639067492253 3.596572266247864e-05 0.0030356639067492253 0.009374683574211846 -0.000798730004786249 3.596572266247864e-05 -0.000798730004786249 0.0005492291539996488" free_energy=-81.97134339 pbc="T T T" -Sc 4.88805055 0.40158742 7.53593884 0.19555053 0.05473701 0.01641952 -Sc 5.50992645 1.27301461 2.62638699 -0.25975228 0.13809247 -0.06198881 -Sc -0.61656105 6.95108275 5.42751039 0.14047341 0.29319866 -0.06126595 -Sc 2.54112859 5.92785810 5.57259522 -0.29368193 0.04240762 -0.09348038 -S 2.39943712 3.63658414 1.94380733 -0.85644970 -0.53102981 -0.12294089 -S 2.05330319 2.48028795 5.16201904 -0.11383063 -0.21922248 0.29097035 -S 0.32551199 3.30363156 1.53847447 0.71882218 0.33976619 0.06041211 -S 0.43931873 5.34449144 6.80525837 0.08678798 0.36936255 -0.14468341 -S 4.60464226 2.60829141 0.39848375 -0.02672514 0.06714695 -0.00286185 -S 2.94945804 4.00373999 3.99184687 0.09000627 -0.31377918 0.34980680 -S 4.01977093 -0.46400639 1.67763270 0.04239134 -0.08500973 -0.14760637 -S 4.96415158 0.78692619 5.00880884 -0.00096130 -0.23066243 0.11319481 -Li 1.95222386 -0.42099947 2.85499391 0.06654610 -0.04514806 -0.04963230 -Li 4.97272046 3.12958414 6.02970356 -0.03191784 0.05042344 -0.08190148 -Li 1.84278584 0.84604183 0.23083580 0.11443558 0.19873044 -0.03860126 -Li 5.59650607 4.76079249 0.68816080 0.12830544 -0.12901364 -0.02584089 -16 -Lattice="6.827624 -0.67210677 -0.14090487 -0.6441284 7.15384281 -0.04091669 -0.12046354 -8.775e-05 7.89072204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.73333815 stress="0.008743164528892868 0.0030356639067492253 3.596572266247864e-05 0.0030356639067492253 0.009374683574211846 -0.000798730004786249 3.596572266247864e-05 -0.000798730004786249 0.0005492291539996488" free_energy=-81.97134339 pbc="T T T" -Sc 4.88805055 0.40158742 7.53593884 0.19555053 0.05473701 0.01641952 -Sc 5.50992645 1.27301461 2.62638699 -0.25975228 0.13809247 -0.06198881 -Sc -0.61656105 6.95108275 5.42751039 0.14047341 0.29319866 -0.06126595 -Sc 2.54112859 5.92785810 5.57259522 -0.29368193 0.04240762 -0.09348038 -S 2.39943712 3.63658414 1.94380733 -0.85644970 -0.53102981 -0.12294089 -S 2.05330319 2.48028795 5.16201904 -0.11383063 -0.21922248 0.29097035 -S 0.32551199 3.30363156 1.53847447 0.71882218 0.33976619 0.06041211 -S 0.43931873 5.34449144 6.80525837 0.08678798 0.36936255 -0.14468341 -S 4.60464226 2.60829141 0.39848375 -0.02672514 0.06714695 -0.00286185 -S 2.94945804 4.00373999 3.99184687 0.09000627 -0.31377918 0.34980680 -S 4.01977093 -0.46400639 1.67763270 0.04239134 -0.08500973 -0.14760637 -S 4.96415158 0.78692619 5.00880884 -0.00096130 -0.23066243 0.11319481 -Li 1.95222386 -0.42099947 2.85499391 0.06654610 -0.04514806 -0.04963230 -Li 4.97272046 3.12958414 6.02970356 -0.03191784 0.05042344 -0.08190148 -Li 1.84278584 0.84604183 0.23083580 0.11443558 0.19873044 -0.03860126 -Li 5.59650607 4.76079249 0.68816080 0.12830544 -0.12901364 -0.02584089 -16 -Lattice="6.91204138 -3e-07 -3e-07 0.0 6.91204138 -3e-07 0.0 0.0 7.99961245" Properties=species:S:1:pos:R:3:forces:R:3 energy=22.58579858 stress="0.017872798634211602 -0.004869542988403093 0.00250628257700763 -0.004869542988403093 -0.7146644860341731 0.015367704359401923 0.00250628257700763 0.015367704359401923 -0.013775369671153798" free_energy=22.42686729 pbc="T T T" -Sc 6.65611061 3.27710366 3.65363664 -0.40489173 -1.70699808 -2.14518173 -Sc 0.00000000 5.76003446 1.99990286 -0.03244138 0.34769361 1.71870968 -Sc 4.60802761 4.60802741 5.33307459 -0.50154500 0.38795112 3.13734373 -Sc 0.57600343 1.72801032 5.99970924 1.18073391 0.74266864 -0.39086160 -S 0.00000000 0.57600343 -0.00000002 -1.46349507 482.41694128 0.62842842 -S 5.18403104 2.88001704 7.33297776 0.89457208 0.32502487 -2.44025588 -S 3.45602069 5.18403088 -0.00000038 -0.25662219 0.13326916 -0.21905337 -S 1.15200692 5.18403098 -0.00000028 0.69178802 -0.89808269 -0.30001240 -S 3.45602069 2.88001711 1.33326849 -0.98813314 0.10180223 0.84968507 -S 5.76003446 1.15200667 1.99990281 -0.43406617 0.28182313 3.49338858 -S 3.45602069 1.15200677 2.66653726 0.44532271 0.71617877 -0.21053025 -S 2.88001726 -0.00000013 5.33307487 -0.01130914 -0.90224076 -0.47383544 -Li 5.18403104 1.15200669 4.66644029 -1.49449503 -0.49586735 -0.24532511 -Li 1.72801034 4.60802753 4.66644029 0.26871462 1.26073631 0.77745802 -Li 4.03202412 5.18403086 2.66653706 -0.69402758 0.06422373 -1.03613444 -Li 0.00000000 0.00000000 0.00000000 2.79989509 -482.77512395 -3.14382327 -16 -Lattice="6.91204138 -3e-07 -3e-07 0.0 6.91204138 -3e-07 0.0 0.0 7.99961245" Properties=species:S:1:pos:R:3:forces:R:3 energy=22.58579858 stress="0.017872798634211602 -0.004869542988403093 0.00250628257700763 -0.004869542988403093 -0.7146644860341731 0.015367704359401923 0.00250628257700763 0.015367704359401923 -0.013775369671153798" free_energy=22.42686729 pbc="T T T" -Sc 6.65611061 3.27710366 3.65363664 -0.40489173 -1.70699808 -2.14518173 -Sc 0.00000000 5.76003446 1.99990286 -0.03244138 0.34769361 1.71870968 -Sc 4.60802761 4.60802741 5.33307459 -0.50154500 0.38795112 3.13734373 -Sc 0.57600343 1.72801032 5.99970924 1.18073391 0.74266864 -0.39086160 -S 0.00000000 0.57600343 -0.00000002 -1.46349507 482.41694128 0.62842842 -S 5.18403104 2.88001704 7.33297776 0.89457208 0.32502487 -2.44025588 -S 3.45602069 5.18403088 -0.00000038 -0.25662219 0.13326916 -0.21905337 -S 1.15200692 5.18403098 -0.00000028 0.69178802 -0.89808269 -0.30001240 -S 3.45602069 2.88001711 1.33326849 -0.98813314 0.10180223 0.84968507 -S 5.76003446 1.15200667 1.99990281 -0.43406617 0.28182313 3.49338858 -S 3.45602069 1.15200677 2.66653726 0.44532271 0.71617877 -0.21053025 -S 2.88001726 -0.00000013 5.33307487 -0.01130914 -0.90224076 -0.47383544 -Li 5.18403104 1.15200669 4.66644029 -1.49449503 -0.49586735 -0.24532511 -Li 1.72801034 4.60802753 4.66644029 0.26871462 1.26073631 0.77745802 -Li 4.03202412 5.18403086 2.66653706 -0.69402758 0.06422373 -1.03613444 -Li 0.00000000 0.00000000 0.00000000 2.79989509 -482.77512395 -3.14382327 -4 -Lattice="4.54592141 -2e-07 -2e-07 0.0 4.54592141 -2e-07 0.0 0.0 4.54592141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.87848638 stress="-0.028459562421546476 -0.0015282417232985255 -0.00920007679467944 -0.0015282417232985255 0.06057323082241796 -0.02927116017120701 -0.00920007679467944 -0.02927116017120701 -0.062451573247922415" free_energy=-16.8806937 pbc="T T T" -Sc 0.20235119 0.51601462 0.08023639 1.03629072 2.60403712 2.97221321 -S 2.27296052 2.72755279 1.36377643 -0.24044806 -0.90225336 -1.01699751 -S 0.00000000 3.18214499 3.63673699 -0.01540941 -1.69127275 -1.44600447 -Na 2.72755253 0.45459202 2.72755302 -0.78043324 -0.01051101 -0.50921123 -4 -Lattice="4.54592141 -2e-07 -2e-07 0.0 4.54592141 -2e-07 0.0 0.0 4.54592141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.37581957 stress="-0.03147229672145769 -0.00013566863801287094 0.004686165477967758 -0.00013566863801287094 0.15402092285979263 5.1031776982973694e-05 0.004686165477967758 5.1031776982973694e-05 -0.03136503340368803" free_energy=-17.46975447 pbc="T T T" -Sc 0.55973794 0.58365210 0.42182286 0.00059871 0.00768695 -0.00292017 -S 1.99919727 2.85478687 1.08260420 0.00077785 0.00158267 0.00735256 -S -0.10342808 2.85353029 3.52343042 -0.00641966 -0.00608044 0.00354299 -Na 2.74735711 0.58833512 2.78044540 0.00504310 -0.00318917 -0.00797538 -4 -Lattice="5.41387393 -0.00134422 -0.24086351 0.00070424 3.51049166 -0.00053242 -0.24042256 0.00203152 5.41307075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73941007 stress="-1.140965344437012e-05 8.531824658116994e-06 -1.647493769246243e-05 8.531824658116994e-06 -1.5091226326799738e-05 -2.3584416043427518e-06 -1.647493769246243e-05 -2.3584416043427518e-06 -1.5618627606427746e-06" free_energy=-20.73941421 pbc="T T T" -Sc 0.71110784 0.45060555 0.40397272 0.00021027 -0.00018492 -0.00010190 -S 2.29898713 2.20558432 1.14867642 -0.00015348 0.00055446 -0.00044032 -S 5.13961087 2.20646337 3.98856795 -0.00015165 -0.00018222 -0.00013621 -Na 3.04851885 0.45112326 3.23920497 0.00009486 -0.00018732 0.00067843 -4 -Lattice="4.3400598 -1.9e-07 -0.04147622 0.0 3.80967262 -1.7e-07 0.0 0.0 4.88299664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.0499814 stress="-0.07209215280667763 -0.0010308913190702326 0.011696117629430335 -0.0010308913190702326 -0.16004097481585222 0.03656164361626416 0.011696117629430335 0.03656164361626416 0.0667118837289178" free_energy=-17.05985129 pbc="T T T" -Sc 0.24705044 0.55352782 1.17256335 0.02868651 3.54357162 -1.14138060 -S 2.14099651 0.76193439 3.41809765 -0.25543623 -0.10209988 1.30421293 -S 0.00000000 2.66677083 2.44149820 -0.52046772 -2.84807304 0.29922757 -Na 2.16588215 2.66677082 0.48829966 0.74721745 -0.59339870 -0.46205990 -4 -Lattice="4.3400598 -1.9e-07 -0.04147622 0.0 3.80967262 -1.7e-07 0.0 0.0 4.88299664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.29647152 stress="-0.055318313667406624 -6.833890757020838e-07 0.0024923656094832463 -6.833890757020838e-07 -0.15589269655257226 1.7929696156505046e-05 0.0024923656094832463 1.7929696156505046e-05 0.05538010257926241" free_energy=-17.31928256 pbc="T T T" -Sc 0.05811475 0.70983336 1.37146249 -0.00047713 0.00019443 0.00145033 -S 2.23283161 0.70962774 3.33416347 0.00020497 0.00166068 0.00015429 -S 0.04985609 2.61465992 2.60456747 0.00014617 -0.00016853 -0.00144769 -Na 2.21312665 2.61488284 0.21026548 0.00012599 -0.00168657 -0.00015693 -4 -Lattice="3.83265761 3.9e-07 -0.01851807 3.226e-05 5.20559399 2.871e-05 0.01854561 -2.576e-05 3.83266725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68411528 stress="-6.084684967586316e-06 1.5339320073044474e-06 -3.448184131685465e-07 1.5339320073044474e-06 3.649572665141214e-06 -1.9654512237406381e-07 -3.448184131685465e-07 -1.9654512237406381e-07 -4.8048947288695825e-06" free_energy=-21.7031223 pbc="T T T" -Sc 0.05237370 0.97023712 1.48271575 0.00068505 0.00021762 0.00043726 -S 1.98163745 0.96979694 3.39215643 -0.00013559 0.00008199 -0.00009018 -S 0.05469759 3.57255831 1.48420886 -0.00025533 -0.00026870 -0.00016251 -Na 1.98014435 3.57264157 3.39117796 -0.00029413 -0.00003091 -0.00018457 -4 -Lattice="3.58289921 -1.6e-07 -1.6e-07 0.0 3.58289921 -1.6e-07 0.0 0.0 3.74832008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.87457045 stress="-1.1235766959769635 0.19830218880697328 0.09201467593278714 0.19830218880697328 -1.2214604056716494 -0.06600798934838632 0.09201467593278714 -0.06600798934838632 -0.14216999956987514" free_energy=-5.88275796 pbc="T T T" -Li 0.96122952 2.88281037 1.46977704 1.41175600 0.01533551 -3.24043908 -S 2.40286197 0.56631068 1.54964722 4.22552943 5.72734399 -6.63014461 -S 2.79148894 2.51514951 1.50788097 0.37216243 -10.02085854 -1.28283255 -Sc 0.71657984 1.07486980 2.24899212 -6.00944786 4.27817904 11.15341623 -4 -Lattice="3.64918151 -1.6e-07 -1.6e-07 0.0 3.64918151 -1.6e-07 0.0 0.0 3.64918151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.82400936 stress="-0.9837148404606155 0.021185880451214736 0.09096542218749122 0.021185880451214736 -1.3684473151812953 -0.17526272213346233 0.09096542218749122 -0.17526272213346233 -0.13889097208826282" free_energy=-5.84193163 pbc="T T T" -Li 1.59984832 1.71454075 1.96252445 -0.77200671 3.28971951 2.99515791 -S 0.85337427 0.18485224 1.41263019 5.24115399 0.75558797 -3.73853463 -S 2.74468896 0.16565404 1.99312121 -8.08980163 13.52142994 10.82632442 -Sc 3.28426336 2.18950905 1.45967284 3.62065435 -17.56673743 -10.08294770 -4 -Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.85495446 stress="-0.6557324171822043 -0.17505114523513587 -0.18046645136765685 -0.17505114523513587 -1.1041874465604486 -0.14991236184065032 -0.18046645136765685 -0.14991236184065032 -0.24454389173670812" free_energy=-8.88506951 pbc="T T T" -Li 0.56190755 1.54703757 3.34800614 0.70512326 1.22449937 1.14381516 -S 3.08481336 1.78181360 2.22124817 10.47307521 12.83460347 9.80816578 -S 0.42632841 0.12079716 1.90223033 -6.28632218 -1.80306393 3.04442043 -Sc 2.38489218 0.31986312 1.60571748 -4.89187629 -12.25603892 -13.99640137 -4 -Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.42908626 stress="-0.2142977691177155 2.4178358051846564e-07 -0.07287347658443626 2.4178358051846564e-07 -0.17629700681124807 4.334478427560888e-07 -0.07287347658443626 4.334478427560888e-07 0.06544865736939856" free_energy=-19.47431881 pbc="T T T" -Li 0.62501255 1.74253265 4.07702803 -0.00722615 -0.00162958 0.00149701 -S 2.60524032 1.74171264 2.58931797 0.00533267 0.00113509 -0.00332467 -S 0.61880281 0.14257272 1.95427704 0.00261508 -0.00020934 0.00478702 -Sc 2.60888582 0.14269344 0.45657903 -0.00072159 0.00070382 -0.00295936 -4 -Lattice="3.9748203 -1.3e-07 1.25477779 0.0 3.19863041 -1.4e-07 0.0 0.0 4.26425388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.42908626 stress="-0.2142977691177155 2.4178358051846564e-07 -0.07287347658443626 2.4178358051846564e-07 -0.17629700681124807 4.334478427560888e-07 -0.07287347658443626 4.334478427560888e-07 0.06544865736939856" free_energy=-19.47431881 pbc="T T T" -Li 0.62501255 1.74253265 4.07702803 -0.00722615 -0.00162958 0.00149701 -S 2.60524032 1.74171264 2.58931797 0.00533267 0.00113509 -0.00332467 -S 0.61880281 0.14257272 1.95427704 0.00261508 -0.00020934 0.00478702 -Sc 2.60888582 0.14269344 0.45657903 -0.00072159 0.00070382 -0.00295936 -4 -Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.09812123 stress="-0.9602160539590369 -0.047865346332233785 -0.018328450252467945 -0.047865346332233785 -1.0894184050622744 -0.051287419091766595 -0.018328450252467945 -0.051287419091766595 -0.2792655924329913" free_energy=-9.12437527 pbc="T T T" -Li 0.22890813 0.35144593 0.79247747 3.36259871 -2.03930376 -3.60743663 -S 0.79013211 2.17106233 1.34794044 0.01013034 -5.39498882 -8.12961251 -S 2.61427219 0.87897416 1.66969618 -7.31320324 8.41973803 -0.53937920 -Sc 2.38120784 -0.98199346 2.15643763 3.94047418 -0.98544545 12.27642834 -4 -Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55656796 stress="-0.43807822588219864 0.0475242251768601 -0.0001435935445650962 0.0475242251768601 -0.38338711342778825 0.0001812754575428642 -0.0001435935445650962 0.0001812754575428642 -0.33909923581878304" free_energy=-17.61329708 pbc="T T T" -Li 0.65237373 0.11222788 1.04222531 0.00325608 0.00454874 0.00089825 -S 0.65511848 2.07659190 0.34299440 -0.00645767 0.00200871 -0.00084234 -S 2.35233889 1.09720506 1.74191449 0.00584869 -0.00274820 -0.00008860 -Sc 2.35468921 -0.86653592 2.83941750 -0.00264709 -0.00380925 0.00003270 -4 -Lattice="3.40172548 -1.96398739 -1.7e-07 0.0 3.92797437 -1.7e-07 0.0 0.0 3.59406211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55656796 stress="-0.43807822588219864 0.0475242251768601 -0.0001435935445650962 0.0475242251768601 -0.38338711342778825 0.0001812754575428642 -0.0001435935445650962 0.0001812754575428642 -0.33909923581878304" free_energy=-17.61329708 pbc="T T T" -Li 0.65237373 0.11222788 1.04222531 0.00325608 0.00454874 0.00089825 -S 0.65511848 2.07659190 0.34299440 -0.00645767 0.00200871 -0.00084234 -S 2.35233889 1.09720506 1.74191449 0.00584869 -0.00274820 -0.00008860 -Sc 2.35468921 -0.86653592 2.83941750 -0.00264709 -0.00380925 0.00003270 -4 -Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99649257 stress="-0.5195273534352151 -0.04710407956291157 0.004734402794001873 -0.04710407956291157 -0.21895130100877327 0.011581998032610414 0.004734402794001873 0.011581998032610414 -0.027403582445284427" free_energy=-17.99649324 pbc="T T T" -Sc 2.94056779 4.18235922 2.44251379 4.85353817 0.90594136 -0.23557371 -Li 1.36883493 1.30380957 1.85965254 -3.99676641 -0.61600751 -0.43194603 -S 3.14348737 1.60265131 1.82408620 3.12350149 1.02910456 -2.65816256 -S 1.14129901 3.26989648 2.61863420 -3.98027325 -1.31903841 3.32568229 -4 -Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.50619453 stress="-0.1627547164555405 -5.640214619713917e-06 2.6211367370365767e-05 -5.640214619713917e-06 -0.0576738274297505 0.059167399642035774 2.6211367370365767e-05 0.059167399642035774 -0.031146887323248103" free_energy=-22.50619483 pbc="T T T" -Sc 3.09917454 4.16768686 2.86711263 0.00023504 0.00349737 0.00151199 -Li 1.19790627 1.70057172 0.78133510 0.00139674 -0.00014522 -0.00087881 -S 3.10009807 1.07417042 1.19539877 -0.00148269 0.00097512 -0.00077193 -S 1.19701016 3.41628759 3.90104022 -0.00014909 -0.00432727 0.00013875 -4 -Lattice="3.80433005 -1.7e-07 -1.7e-07 0.0 4.67128062 -2e-07 0.0 0.0 4.36438999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.50619453 stress="-0.1627547164555405 -5.640214619713917e-06 2.6211367370365767e-05 -5.640214619713917e-06 -0.0576738274297505 0.059167399642035774 2.6211367370365767e-05 0.059167399642035774 -0.031146887323248103" free_energy=-22.50619483 pbc="T T T" -Sc 3.09917454 4.16768686 2.86711263 0.00023504 0.00349737 0.00151199 -Li 1.19790627 1.70057172 0.78133510 0.00139674 -0.00014522 -0.00087881 -S 3.10009807 1.07417042 1.19539877 -0.00148269 0.00097512 -0.00077193 -S 1.19701016 3.41628759 3.90104022 -0.00014909 -0.00432727 0.00013875 -4 -Lattice="3.39004214 -1.5e-07 -1.5e-07 0.0 3.39004214 -1.5e-07 0.0 0.0 6.0999898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.05899355 stress="-0.115060521247621 -0.0078797535653068 0.03513504661046169 -0.0078797535653068 -0.1780913187445757 0.03732002744500414 0.03513504661046169 0.03732002744500414 -0.284248239175155" free_energy=-15.08546115 pbc="T T T" -Sc 0.80453677 2.41829283 5.49142533 -1.70508703 -1.09347369 9.57150644 -Li 0.36831926 1.31815882 3.56855874 -2.37975501 -0.98414020 -1.26511920 -S 2.98110946 2.82826521 2.36906907 -0.13005333 0.26052636 -4.31338778 -S 1.35601686 3.05103797 3.65999405 4.21489536 1.81708753 -3.99299946 -4 -Lattice="3.39004214 -1.5e-07 -1.5e-07 0.0 3.39004214 -1.5e-07 0.0 0.0 6.0999898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.00762495 stress="-0.04844013387940207 -1.0193695119483796e-06 5.943662437943371e-05 -1.0193695119483796e-06 0.023322893964924846 0.00023398697442783206 5.943662437943371e-05 0.00023398697442783206 -0.016689851857061875" free_energy=-24.02722639 pbc="T T T" -Sc 1.37943418 1.55876918 6.21866271 -0.00402211 0.00347884 -0.00505163 -Li -0.31995909 1.54716575 3.33993621 0.00260819 0.00586384 0.00709263 -S 3.07430250 3.25574881 1.16755052 -0.00141550 -0.00209259 -0.00397363 -S 1.37620479 3.25407108 4.36289776 0.00282942 -0.00725008 0.00193263 -4 -Lattice="3.61437308 -1.232e-05 6.513e-05 -1.156e-05 3.31569052 0.00040662 7.659e-05 0.00080677 6.17402557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.24791981 stress="6.347752094224043e-06 -5.913330576044317e-07 1.6073009470792048e-06 -5.913330576044317e-07 8.088371676232116e-08 7.034180784870431e-07 1.6073009470792048e-06 7.034180784870431e-07 -2.1129380843852596e-06" free_energy=-24.25100456 pbc="T T T" -Sc 1.46848288 1.52282637 0.11318979 0.00009481 -0.00027094 -0.00037743 -Li 3.27627381 1.52120236 3.41394694 -0.00050662 0.00075810 -0.00005700 -S 3.27564201 3.18036416 1.14351825 0.00024020 -0.00000429 0.00069758 -S 1.46865164 3.18162251 4.42882791 0.00017161 -0.00048288 -0.00026316 -4 -Lattice="5.76041687 -2.5e-07 0.07722587 0.0 3.67179973 -1.6e-07 0.0 0.0 3.61988597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.08387968 stress="-0.22153521422798683 0.02785413647948295 0.009772910137823427 0.02785413647948295 -0.04682146529047642 -0.039020137810264574 0.009772910137823427 -0.039020137810264574 -0.03216860263150333" free_energy=-21.08387968 pbc="T T T" -Sc 0.49661596 1.74640813 0.95696668 -0.09814727 -2.65365744 -2.75124127 -Li 3.84861700 1.39542759 1.50008545 0.67217400 -2.06869714 0.42795400 -S 2.37704219 2.61205441 1.42148132 0.04212257 2.92141283 0.02750344 -S 5.18437518 3.30461997 2.24143501 -0.61614930 1.80094176 2.29578383 -4 -Lattice="5.76041687 -2.5e-07 0.07722587 0.0 3.67179973 -1.6e-07 0.0 0.0 3.61988597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.85179613 stress="-0.06028326317842124 -0.030364297324291606 -0.019070207100353165 -0.030364297324291606 0.036214104841343096 -0.04471356376691426 -0.019070207100353165 -0.04471356376691426 0.01163475590518366" free_energy=-22.85346694 pbc="T T T" -Sc 0.78567328 1.48526425 0.44001475 0.00465399 -0.00543469 -0.00493783 -Li 3.71989789 0.96366662 1.21982079 -0.00193357 0.00296602 0.00923580 -S 2.22472415 2.93026143 1.60459638 -0.00077905 0.00147410 0.00053339 -S 5.17635495 3.67931777 2.85553655 -0.00194137 0.00099456 -0.00483135 -4 -Lattice="6.57236519 0.67700092 0.36271719 0.41119437 3.35100696 -0.02854889 0.18765985 -0.04572481 3.34379728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.61202461 stress="-3.417415364147598e-05 3.9523888426471294e-05 4.329742370436167e-05 3.9523888426471294e-05 -3.968553727132254e-05 -3.362270382718594e-05 4.329742370436167e-05 -3.362270382718594e-05 -4.353016957966586e-05" free_energy=-23.61819536 pbc="T T T" -Sc 1.12406754 1.51221751 0.38358349 0.00018866 0.00013880 0.00009379 -Li 4.36133733 1.07157513 1.34115967 0.00010184 0.00007634 0.00068794 -S 2.85620076 2.98209562 1.59365740 -0.00015211 -0.00033625 -0.00074527 -S 6.15555818 0.67426089 2.89519420 -0.00013839 0.00012112 -0.00003646 -4 -Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.31422099 stress="-0.03498831576509296 -0.005328936915667169 -0.03975898947907055 -0.005328936915667169 -0.18738959427587223 0.12512007646816364 -0.03975898947907055 0.12512007646816364 -0.062149881284798744" free_energy=-20.31422213 pbc="T T T" -Sc 2.12690158 4.43058660 3.18569925 1.03621161 -8.26106099 6.85369396 -Li 3.84117799 1.89256174 2.30011485 1.80441660 0.38642452 -0.33670432 -S 1.82369639 1.30809590 1.93604331 -1.13188890 9.25918018 -6.15570735 -S 0.00000000 4.11289087 1.49513333 -1.70873930 -1.38454371 -0.36128229 -4 -Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.00641503 stress="0.02097916791047461 -3.503359072358273e-08 -5.409874846177758e-05 -3.503359072358273e-08 0.020477309126891486 6.754189806237873e-05 -5.409874846177758e-05 6.754189806237873e-05 -0.018177340245707822" free_energy=-24.00648743 pbc="T T T" -Sc 1.94740191 4.07690084 3.63096300 -0.00012468 0.00072873 0.00242361 -Li 4.23429180 1.79637665 1.75970763 -0.00479412 -0.00789946 0.00268674 -S 1.94770951 1.79196083 2.60684303 0.00322564 0.00524946 0.00094484 -S -0.33762717 4.07889679 0.91947704 0.00169316 0.00192127 -0.00605520 -4 -Lattice="4.56987874 -2e-07 -2e-07 0.0 4.56987874 -2e-07 0.0 0.0 3.73783284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.00641503 stress="0.02097916791047461 -3.503359072358273e-08 -5.409874846177758e-05 -3.503359072358273e-08 0.020477309126891486 6.754189806237873e-05 -5.409874846177758e-05 6.754189806237873e-05 -0.018177340245707822" free_energy=-24.00648743 pbc="T T T" -Sc 1.94740191 4.07690084 3.63096300 -0.00012468 0.00072873 0.00242361 -Li 4.23429180 1.79637665 1.75970763 -0.00479412 -0.00789946 0.00268674 -S 1.94770951 1.79196083 2.60684303 0.00322564 0.00524946 0.00094484 -S -0.33762717 4.07889679 0.91947704 0.00169316 0.00192127 -0.00605520 -4 -Lattice="3.29216004 -2.2e-07 -1.45049991 0.0 4.0045181 -1.8e-07 0.0 0.0 5.40040198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.69300985 stress="-0.3751744049478518 0.0005936883410051567 -0.014302550388332318 0.0005936883410051567 -0.058738878840342144 -0.02772824935980991 -0.014302550388332318 -0.02772824935980991 -0.26456924120409686" free_energy=-14.72338432 pbc="T T T" -Sc 0.44445497 0.65686672 -0.07159618 5.89251468 1.00386873 6.39191019 -Li 1.51494571 2.19535309 2.50166414 0.16627251 -0.06080955 0.46259918 -S 0.67430934 0.07480427 2.28492469 -1.85361910 -0.36710692 -1.34209800 -S 2.63372803 0.40045199 2.24048036 -4.20516808 -0.57595226 -5.51241138 -4 -Lattice="3.29216004 -2.2e-07 -1.45049991 0.0 4.0045181 -1.8e-07 0.0 0.0 5.40040198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.78237562 stress="-0.38878922887351125 0.07024500330918823 0.1889355891292756 0.07024500330918823 -0.12928169683101146 -0.03084833442103364 0.1889355891292756 -0.03084833442103364 -0.02901623656622015" free_energy=-15.81392155 pbc="T T T" -Sc 0.75381003 0.32855781 -0.05849967 -0.00158070 0.00194066 0.00284036 -Li 1.49152828 2.34510881 2.26047290 -0.00067768 0.00024374 -0.00002686 -S 0.67525755 0.02389844 2.75320101 0.00061061 0.00064100 -0.00079697 -S 2.34684223 0.62991106 2.00029870 0.00164776 -0.00282541 -0.00201653 -4 -Lattice="5.14304376 -0.12995478 -1.94263014 0.07813541 3.80029847 -0.046288 -1.18103851 0.07521918 4.73956041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.15799679 stress="-5.996405062509823e-07 -7.309063088283456e-06 3.757956471112177e-06 -7.309063088283456e-06 4.704599918725765e-07 -1.8571004977680424e-05 3.757956471112177e-06 -1.8571004977680424e-05 2.714419835828377e-06" free_energy=-21.17388848 pbc="T T T" -Sc 0.97784883 0.28304122 -0.31870115 -0.00009854 0.00062350 -0.00000470 -Li 1.95191848 2.19997301 2.20331191 -0.00014390 -0.00087798 -0.00039647 -S 0.36061179 0.33065964 2.04745996 0.00037380 0.00031709 0.00018486 -S 2.97471923 0.26538724 1.06240770 -0.00013136 -0.00006261 0.00021631 -4 -Lattice="4.85511077 -2.1e-07 -2.1e-07 0.0 3.53648502 -1.5e-07 0.0 0.0 4.19490997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29083581 stress="-0.20407827382148255 -0.042994350439094865 -0.03704906695015981 -0.042994350439094865 -0.10851405565585447 -0.02575500707243874 -0.03704906695015981 -0.02575500707243874 -0.2695132816345737" free_energy=-18.29957042 pbc="T T T" -Sc 3.26894924 1.99192183 0.28519341 -3.80557768 2.19318221 -0.50892309 -Li 1.15245395 0.40133385 1.91230812 0.80925062 -0.47295582 0.28304635 -S 3.19680603 1.26359926 2.50052016 -3.48810122 -4.02256251 -0.70692098 -S 0.00000000 2.12189101 1.67796407 6.48442828 2.30233612 0.93279772 -4 -Lattice="4.85511077 -2.1e-07 -2.1e-07 0.0 3.53648502 -1.5e-07 0.0 0.0 4.19490997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.21947714 stress="-0.02140963015854787 -3.940464439462129e-06 2.6914136331903715e-06 -3.940464439462129e-06 -0.022382765897616078 0.003525429298287761 2.6914136331903715e-06 0.003525429298287761 0.05703395190248928" free_energy=-24.22779705 pbc="T T T" -Sc 3.11865768 2.54966545 0.50285670 -0.00003554 -0.00326075 -0.00933900 -Li 0.69044443 0.43952020 2.62719043 0.00098388 -0.00212425 0.00747870 -S 3.11801088 0.56932473 2.66759507 0.00132334 0.00312543 0.00042704 -S 0.69109628 2.22023557 0.57834360 -0.00227168 0.00225957 0.00143326 -4 -Lattice="5.04025499 -4.6e-07 1.65e-06 -6.6e-07 3.69631035 0.00239983 -9.1e-07 -0.00243244 3.71846312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.65963322 stress="-2.6938166142038366e-06 -2.009765938534409e-08 -2.3380693185558685e-08 -2.009765938534409e-08 -3.7015145040868147e-06 -1.8001635790689977e-06 -2.3380693185558685e-08 -1.8001635790689977e-06 6.34949971677929e-06" free_energy=-24.68205418 pbc="T T T" -Sc 3.23721617 2.43457493 0.48485878 0.00000046 -0.00071135 0.00009478 -Li 0.71713804 0.58332148 2.34296996 -0.00000104 0.00084628 0.00003625 -S 3.23725682 0.58487195 2.34293985 -0.00000184 -0.00037527 -0.00002449 -S 0.71710762 2.43344054 0.48497401 0.00000242 0.00024035 -0.00010654 -4 -Lattice="5.04025499 -4.6e-07 1.65e-06 -6.6e-07 3.69631035 0.00239983 -9.1e-07 -0.00243244 3.71846312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.84728487 free_energy=-29.84973448 pbc="T T T" -Sc 3.23721617 2.43457493 0.48485878 0.00005307 -0.00092578 0.00004827 -Li 0.71713804 0.58332148 2.34296996 -0.00023067 0.00107479 0.00023167 -S 3.23725682 0.58487195 2.34293985 0.00004553 -0.00082845 -0.00005613 -S 0.71710762 2.43344054 0.48497401 0.00013206 0.00067944 -0.00022381 -4 -Lattice="2.58142102 -3.44839583 -2.13815781 0.0 4.30757104 -2.13815781 0.0 0.0 4.80904222" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.50162468 stress="-0.37216982230851936 -0.4606013150045336 0.001714263505248622 -0.4606013150045336 -1.3059414454726264 -0.06578206558611144 0.001714263505248622 -0.06578206558611144 -0.1740366509222752" free_energy=18.47377974 pbc="T T T" -Li 1.15115938 -0.44723962 -1.41599440 1.24743695 1.17566231 -1.39393915 -S 0.12096159 2.53053913 2.36236291 -0.39450165 -1.09490759 0.65573078 -S 2.19347562 -2.12628579 2.51813827 20.84842152 57.90367919 2.89747009 -Sc 1.80699471 1.12160574 0.32253651 -21.70135682 -57.98443391 -2.15926173 -4 -Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.81387236 stress="-0.3078290961727657 0.029634216910675325 0.0321249512206089 0.029634216910675325 -0.15233958139903972 -0.0030841820969355143 0.0321249512206089 -0.0030841820969355143 -0.489111962124819" free_energy=-16.83605122 pbc="T T T" -Li 1.99652881 2.62399793 2.98048819 2.26752965 3.95279327 0.05369023 -S 2.84401025 4.86929178 1.67911450 -0.62228337 -3.19088684 0.74252207 -S 1.50211192 1.98376758 1.40303488 -5.56638227 -0.94848331 -0.13670274 -Sc 0.00000000 0.00000000 1.57365982 3.92113600 0.18657689 -0.65950956 -4 -Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.75623201 stress="-0.06196472953801325 0.1068189455195925 0.0028783711047395658 0.1068189455195925 -0.1526743336623278 0.003636018753719665 0.0028783711047395658 0.003636018753719665 -0.1957702347656177" free_energy=-20.77838027 pbc="T T T" -Li 2.79263430 3.16264845 3.11229929 0.00256540 -0.00047376 0.00120640 -S 2.23751243 4.66419098 1.53644006 -0.00454503 -0.00039734 -0.00408312 -S 1.10439496 2.14817229 1.52970361 -0.00130383 -0.00175394 0.00349124 -Sc 0.20810933 -0.49795437 1.45785442 0.00328346 0.00262504 -0.00061452 -4 -Lattice="3.82116518 1.98382395 0.09408797 0.0 4.34533863 1.6191069 0.0 0.0 3.14731964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.75623201 stress="-0.06196472953801325 0.1068189455195925 0.0028783711047395658 0.1068189455195925 -0.1526743336623278 0.003636018753719665 0.0028783711047395658 0.003636018753719665 -0.1957702347656177" free_energy=-20.77838027 pbc="T T T" -Li 2.79263430 3.16264845 3.11229929 0.00256540 -0.00047376 0.00120640 -S 2.23751243 4.66419098 1.53644006 -0.00454503 -0.00039734 -0.00408312 -S 1.10439496 2.14817229 1.52970361 -0.00130383 -0.00175394 0.00349124 -Sc 0.20810933 -0.49795437 1.45785442 0.00328346 0.00262504 -0.00061452 -4 -Lattice="3.64155923 -1.6e-07 -1.6e-07 0.0 3.64155923 -1.6e-07 0.0 0.0 3.64155923" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.59634812 stress="-1.9044773746395192 -0.054075243656183054 0.016885029202643075 -0.054075243656183054 -1.2627009280224295 -0.3338001402635372 0.016885029202643075 -0.3338001402635372 -0.22344483406657387" free_energy=0.57703844 pbc="T T T" -Li 3.10737913 1.26195975 1.06449305 3.03236365 -0.18954087 -3.38062025 -S 1.09160323 3.46109989 2.21826773 -7.70208843 27.25889843 10.61194780 -S 1.57389428 2.09290343 1.69201010 -5.95790738 -30.83112257 -13.01681396 -Sc 2.91324738 3.27740343 2.18493581 10.62763216 3.76176500 5.78548641 -16 -Lattice="6.95721397 -3e-07 -3e-07 0.0 6.95721397 -3e-07 0.0 0.0 6.95721397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.10726607 stress="-0.04054134657611402 -0.003620345519149895 0.011342162090048643 -0.003620345519149895 -0.01659690303477433 -0.004887745132674452 0.011342162090048643 -0.004887745132674452 -0.03961366289211552" free_energy=-77.21257991 pbc="T T T" -Sc 1.92014862 0.38504685 1.92287881 -0.62200594 1.44240958 3.89911348 -Sc 0.57976781 6.37744614 6.37744586 -0.73130221 -2.09856887 -1.06724418 -Sc 0.00000000 1.15953568 4.05837474 0.20955282 3.87179471 -0.62575430 -Sc 4.05837479 2.31907113 1.15953541 1.04579643 1.03707153 -0.73303043 -S 5.79767829 4.05837454 -0.00000042 1.89919242 0.22042180 0.25819209 -S 5.79767829 3.47860674 2.89883878 0.11345761 -1.71824514 -0.15958487 -S 3.47860698 2.89883903 5.79767801 -1.21741114 0.68416164 -0.39649629 -S 4.05837479 4.63814249 4.63814229 -0.90431806 -1.71238330 0.86896145 -S 2.31907130 0.57976771 4.63814254 -1.86226994 -0.18125663 -1.70245542 -S 2.89883918 -0.00000013 -0.00000013 3.13805243 -0.46062640 -2.41845488 -S 5.79767829 6.37744591 4.63814214 -0.47856152 -1.11306060 0.68523554 -S 4.05837479 6.37744599 1.73930304 1.35124085 0.46345636 0.27305702 -Li 2.31907130 2.89883908 3.47860676 0.26876632 0.54193735 0.63091374 -Li 0.00000000 5.79767829 2.31907105 -1.62613233 -1.86362875 0.39645087 -Li 1.15953568 2.89883913 -0.00000018 -0.14979803 0.23463623 -0.02844176 -Li 6.37744616 1.15953541 1.15953536 -0.43425971 0.65188050 0.11953793 -16 -Lattice="6.95721397 -3e-07 -3e-07 0.0 6.95721397 -3e-07 0.0 0.0 6.95721397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.10726607 stress="-0.04054134657611402 -0.003620345519149895 0.011342162090048643 -0.003620345519149895 -0.01659690303477433 -0.004887745132674452 0.011342162090048643 -0.004887745132674452 -0.03961366289211552" free_energy=-77.21257991 pbc="T T T" -Sc 1.92014862 0.38504685 1.92287881 -0.62200594 1.44240958 3.89911348 -Sc 0.57976781 6.37744614 6.37744586 -0.73130221 -2.09856887 -1.06724418 -Sc 0.00000000 1.15953568 4.05837474 0.20955282 3.87179471 -0.62575430 -Sc 4.05837479 2.31907113 1.15953541 1.04579643 1.03707153 -0.73303043 -S 5.79767829 4.05837454 -0.00000042 1.89919242 0.22042180 0.25819209 -S 5.79767829 3.47860674 2.89883878 0.11345761 -1.71824514 -0.15958487 -S 3.47860698 2.89883903 5.79767801 -1.21741114 0.68416164 -0.39649629 -S 4.05837479 4.63814249 4.63814229 -0.90431806 -1.71238330 0.86896145 -S 2.31907130 0.57976771 4.63814254 -1.86226994 -0.18125663 -1.70245542 -S 2.89883918 -0.00000013 -0.00000013 3.13805243 -0.46062640 -2.41845488 -S 5.79767829 6.37744591 4.63814214 -0.47856152 -1.11306060 0.68523554 -S 4.05837479 6.37744599 1.73930304 1.35124085 0.46345636 0.27305702 -Li 2.31907130 2.89883908 3.47860676 0.26876632 0.54193735 0.63091374 -Li 0.00000000 5.79767829 2.31907105 -1.62613233 -1.86362875 0.39645087 -Li 1.15953568 2.89883913 -0.00000018 -0.14979803 0.23463623 -0.02844176 -Li 6.37744616 1.15953541 1.15953536 -0.43425971 0.65188050 0.11953793 -4 -Lattice="3.62587263 -1.6e-07 -1.6e-07 0.0 3.62587263 -1.6e-07 0.0 0.0 3.62587263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.87642436 stress="-1.344245052105806 -0.7315094421267941 -0.25466418842528654 -0.7315094421267941 -1.0582123648848591 -0.13038094521420196 -0.25466418842528654 -0.13038094521420196 -0.451982907488947" free_energy=-2.89021651 pbc="T T T" -Li 0.01580021 0.40296665 3.21922200 2.12774757 -0.33463288 3.51633725 -S 1.56208307 2.38103996 1.46873492 -23.66609076 -12.48551759 -9.98028089 -S 2.81368274 3.06405003 1.91576189 19.37361286 5.28389620 11.55652227 -Sc 0.00000000 1.08776179 1.45034911 2.16473033 7.53625427 -5.09257863 -4 -Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.00839645 stress="-0.17359363299854239 -0.011625876528331377 -0.039767079779373105 -0.011625876528331377 0.03359657889847546 -0.024254283295306465 -0.039767079779373105 -0.024254283295306465 -0.0711527048017202" free_energy=-19.02483517 pbc="T T T" -Sc 2.32983562 1.30696957 0.72499716 -3.28178181 -0.78157153 -2.03494255 -Li 4.05443514 0.50298595 1.94246051 1.87276481 -1.42890371 1.22342477 -S 1.67541457 3.27570257 2.08352283 0.51662844 2.17722813 1.32841479 -S 3.99800399 2.66533617 1.36533786 0.89238856 0.03324712 -0.51689701 -4 -Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.83166197 stress="-0.09150809590318047 -0.0029241894490138354 0.012119385083964396 -0.0029241894490138354 0.09386621140739591 -0.003969978875877004 0.012119385083964396 -0.003969978875877004 -0.029172044819042717" free_energy=-19.87304403 pbc="T T T" -Sc 2.41411621 0.90098070 0.43178479 0.00148550 -0.00861091 0.00214833 -Li 4.63558545 0.77071680 2.05755064 0.00255696 0.00502597 -0.00339361 -S 1.46931648 3.02122114 2.12763162 -0.00129035 0.00409179 0.00270813 -S 3.53867113 3.05807558 1.49935134 -0.00275210 -0.00050684 -0.00146285 -4 -Lattice="4.44222665 -1.9e-07 -1.9e-07 0.0 4.44222665 -1.9e-07 0.0 0.0 3.41334391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.83166197 stress="-0.09150809590318047 -0.0029241894490138354 0.012119385083964396 -0.0029241894490138354 0.09386621140739591 -0.003969978875877004 0.012119385083964396 -0.003969978875877004 -0.029172044819042717" free_energy=-19.87304403 pbc="T T T" -Sc 2.41411621 0.90098070 0.43178479 0.00148550 -0.00861091 0.00214833 -Li 4.63558545 0.77071680 2.05755064 0.00255696 0.00502597 -0.00339361 -S 1.46931648 3.02122114 2.12763162 -0.00129035 0.00409179 0.00270813 -S 3.53867113 3.05807558 1.49935134 -0.00275210 -0.00050684 -0.00146285 -4 -Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.23659472 stress="-0.37755649654153284 0.026005669923703834 0.17286457337750213 0.026005669923703834 -0.4361950468238913 0.12842173254111186 0.17286457337750213 0.12842173254111186 -0.21601594198596363" free_energy=-15.23736686 pbc="T T T" -Sc 3.41817410 0.63395376 1.01241854 6.71829313 10.43780228 -12.96493274 -Li 1.75835327 1.79636790 2.15946396 -0.62305703 1.14516712 1.19504764 -S 2.30220268 3.84177017 2.27269147 -10.26080625 -3.41960761 11.73935752 -S 0.00000000 2.84153219 1.62373280 4.16557016 -8.16336178 0.03052758 -4 -Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01935512 stress="-0.03543212742154127 -3.070920481627839e-05 -0.010810324164730191 -3.070920481627839e-05 -0.19311853124876158 -3.451645048495767e-05 -0.010810324164730191 -3.451645048495767e-05 -0.07096241655506749" free_energy=-23.01937877 pbc="T T T" -Sc 3.22032913 0.24909510 0.82559720 -0.00084324 -0.00413621 -0.00050030 -Li 2.04135356 2.27818499 2.46928682 0.00498428 0.00144079 0.00655273 -S 1.88795925 4.30778196 2.91230271 -0.00134776 0.00180843 -0.00250508 -S 0.32908815 2.27856197 0.86112004 -0.00279328 0.00088699 -0.00354735 -4 -Lattice="4.0593317 -1.8e-07 -1.8e-07 0.0 4.0593317 -1.8e-07 0.0 0.0 4.0593317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01935512 stress="-0.03543212742154127 -3.070920481627839e-05 -0.010810324164730191 -3.070920481627839e-05 -0.19311853124876158 -3.451645048495767e-05 -0.010810324164730191 -3.451645048495767e-05 -0.07096241655506749" free_energy=-23.01937877 pbc="T T T" -Sc 3.22032913 0.24909510 0.82559720 -0.00084324 -0.00413621 -0.00050030 -Li 2.04135356 2.27818499 2.46928682 0.00498428 0.00144079 0.00655273 -S 1.88795925 4.30778196 2.91230271 -0.00134776 0.00180843 -0.00250508 -S 0.32908815 2.27856197 0.86112004 -0.00279328 0.00088699 -0.00354735 -16 -Lattice="4.74721944 -2.1e-07 -2.1e-07 0.0 4.74721944 -2.1e-07 0.0 0.0 16.06697924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.48265658 stress="-0.07408230087687472 -0.0077880794713940694 0.02994184895548315 -0.0077880794713940694 -0.003642465415009007 0.003486123382084493 0.02994184895548315 0.003486123382084493 -0.055482201073196444" free_energy=-69.6549354 pbc="T T T" -Sc 1.81837612 2.14108385 9.92892545 -0.84549360 2.05096753 1.00309766 -Sc 4.35161784 -0.00000019 -0.00000019 0.03325339 -0.08170301 -0.60953385 -Sc 4.35161784 -0.00000019 5.35565950 -1.27791349 -0.61565625 -2.26520818 -Sc 0.39560160 3.95601617 2.67782973 1.57534393 0.42200552 -0.52536387 -S 0.00000000 2.37360972 14.72806425 -0.65217270 0.07790882 2.01381312 -S 0.39560160 1.18680484 12.05023436 -0.82275326 1.51929880 0.47338634 -S 0.39560160 3.56041456 12.05023425 -0.17371189 -0.60565587 0.73295878 -S 3.16481298 4.35161770 9.37240417 1.72047429 -0.96264325 0.01107811 -S 2.76921132 4.35161771 6.69457442 -4.37844017 -1.12860133 2.35853751 -S 1.58240646 0.79120319 5.35565959 4.63999787 2.41315015 -1.74948302 -S 0.00000000 3.95601618 8.03348945 2.26682357 -1.09183576 -0.41537852 -S 1.58240646 -0.00000007 10.71131948 -0.85886296 -1.34648726 0.21594684 -Li 1.97800812 3.95601610 14.72806409 -0.16046883 -0.59779598 -1.00336045 -Li 1.97800812 1.58240638 -0.00000016 -0.05147513 0.76973158 0.36254462 -Li 3.95601618 1.58240629 8.03348938 0.20097539 -0.04483120 -0.49996750 -Li 3.56041458 2.37360956 4.01674455 -1.21557642 -0.77785249 -0.10306760 -16 -Lattice="4.74721944 -2.1e-07 -2.1e-07 0.0 4.74721944 -2.1e-07 0.0 0.0 16.06697924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.48265658 stress="-0.07408230087687472 -0.0077880794713940694 0.02994184895548315 -0.0077880794713940694 -0.003642465415009007 0.003486123382084493 0.02994184895548315 0.003486123382084493 -0.055482201073196444" free_energy=-69.6549354 pbc="T T T" -Sc 1.81837612 2.14108385 9.92892545 -0.84549360 2.05096753 1.00309766 -Sc 4.35161784 -0.00000019 -0.00000019 0.03325339 -0.08170301 -0.60953385 -Sc 4.35161784 -0.00000019 5.35565950 -1.27791349 -0.61565625 -2.26520818 -Sc 0.39560160 3.95601617 2.67782973 1.57534393 0.42200552 -0.52536387 -S 0.00000000 2.37360972 14.72806425 -0.65217270 0.07790882 2.01381312 -S 0.39560160 1.18680484 12.05023436 -0.82275326 1.51929880 0.47338634 -S 0.39560160 3.56041456 12.05023425 -0.17371189 -0.60565587 0.73295878 -S 3.16481298 4.35161770 9.37240417 1.72047429 -0.96264325 0.01107811 -S 2.76921132 4.35161771 6.69457442 -4.37844017 -1.12860133 2.35853751 -S 1.58240646 0.79120319 5.35565959 4.63999787 2.41315015 -1.74948302 -S 0.00000000 3.95601618 8.03348945 2.26682357 -1.09183576 -0.41537852 -S 1.58240646 -0.00000007 10.71131948 -0.85886296 -1.34648726 0.21594684 -Li 1.97800812 3.95601610 14.72806409 -0.16046883 -0.59779598 -1.00336045 -Li 1.97800812 1.58240638 -0.00000016 -0.05147513 0.76973158 0.36254462 -Li 3.95601618 1.58240629 8.03348938 0.20097539 -0.04483120 -0.49996750 -Li 3.56041458 2.37360956 4.01674455 -1.21557642 -0.77785249 -0.10306760 +Lattice="5.95397677 -4e-07 -2.59840359 0.0 4.81549739 -2.1e-07 0.0 0.0 4.85661518" Properties=species:S:1:pos:R:3:forces:R:3 energy=24.881738662719727 pbc="T T T" +Li 4.99032640 0.14998156 -0.17337201 -7.41300344 6.10878468 -2.10837746 +Li 0.49584206 2.62807948 2.00508176 1.17601025 -6.86806154 -7.26144648 +Li 4.61426591 3.20076811 2.14372375 -6.12847662 -7.67347431 -1.48119688 +S 2.38159071 0.48154992 2.98200751 3.11195445 -0.58577776 5.57832289 +S 5.35857909 0.96309984 2.33856326 14.60648251 39.86173630 -3.60345769 +S 2.38159071 2.88929861 2.98200765 1.45517445 0.35126534 1.49389958 +S 1.19079535 4.33394772 1.97666548 18.24845123 1.99845874 -22.50956917 +S 3.57238606 1.44464946 2.04470374 -0.16246909 6.74479866 -5.61676693 +S 0.59539768 0.96309953 2.68814799 -4.64515829 7.18492460 3.57052159 +Sc 4.16778374 0.00000030 2.79020556 -76.81725311 13.19371223 30.80659103 +Sc 0.00000000 3.85239791 2.91396928 -18.28143501 -9.33057594 24.35500145 +Sc 5.35857909 4.33394801 2.33856340 74.84973907 -50.98579407 -23.22352409 12 -Lattice="5.95397677 -4e-07 -2.59840359 0.0 4.81549739 -2.1e-07 0.0 0.0 4.85661518" Properties=species:S:1:pos:R:3:forces:R:3 energy=24.28333158 stress="-1.162586191102908 -0.18365629762034288 0.18675007480174063 -0.18365629762034288 -1.6342473935630155 0.19628502647415488 0.18675007480174063 0.19628502647415488 -0.48908315489507864" free_energy=24.22774669 pbc="T T T" -Li 4.99032640 0.14998156 -0.17337201 -9.87108383 2.69403326 -1.22265426 -Li 0.49584206 2.62807948 2.00508176 -0.57780765 -4.45515813 -5.73163313 -Li 4.61426591 3.20076811 2.14372375 -6.25177457 -12.09714180 -2.32704102 -S 2.38159071 0.48154992 2.98200751 -2.95780301 1.14194177 10.68842260 -S 5.35857909 0.96309984 2.33856326 30.38039474 63.40992274 -7.70150886 -S 2.38159071 2.88929861 2.98200765 1.21160902 0.41385873 3.61930778 -S 1.19079535 4.33394772 1.97666548 30.00477573 3.66499922 -34.73711017 -S 3.57238606 1.44464946 2.04470374 -9.33655229 22.81662353 -16.50510680 -S 0.59539768 0.96309953 2.68814799 -5.90826941 17.13352549 4.72843494 -Sc 4.16778374 0.00000030 2.79020556 4.12785371 -42.47557293 12.40238307 -Sc 0.00000000 3.85239791 2.91396928 -29.96661156 -19.31330142 31.44442769 -Sc 5.35857909 4.33394801 2.33856340 -0.85473089 -32.93373047 5.34207816 +Lattice="5.95397677 -4e-07 -2.59840359 0.0 4.81549739 -2.1e-07 0.0 0.0 4.85661518" Properties=species:S:1:pos:R:3:forces:R:3 energy=9.742258071899414 pbc="T T T" +Li 4.54990884 0.12733214 -0.17714320 0.58155036 0.34528130 -0.59131849 +Li 0.41125469 2.80266034 1.90516443 0.09497398 0.39049542 0.03836055 +Li 4.00331859 2.40334109 1.97903541 -1.39230728 -2.00281835 -0.33589002 +S 2.72965048 0.11227179 -1.12704110 -7.68050575 2.05801940 6.72686195 +S 5.84718982 1.81419120 -2.41221716 4.76652861 1.52905893 1.30137897 +S 2.73451619 2.84063856 3.49393482 -0.70449674 -0.69379759 0.92726707 +S 1.34881312 4.54595166 1.44057109 3.27620459 0.81785893 1.46199679 +S 2.85823537 1.52758369 0.72834280 -2.70034361 -0.41706324 -2.26955152 +S 0.39734424 1.07027114 2.88244176 -0.19417924 0.50505507 1.03238904 +Sc 4.32233820 4.68910941 2.19571169 -146.66532898 66.91857147 -16.58141708 +Sc 0.57630452 3.90189363 4.13295264 -0.39408112 -0.96449357 2.91362596 +Sc 5.32826275 4.22107314 2.27528352 151.01200867 -68.48618317 5.37630177 +16 +Lattice="6.80423975 -3.2e-07 -0.49597916 0.0 6.22498722 -2.7e-07 0.0 0.0 6.58358675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.68206024169922 pbc="T T T" +Sc 2.95212019 5.18739221 0.90153980 0.67414832 -2.04719615 1.56986046 +Sc 5.10317981 1.03749765 0.72528007 -3.79395914 3.62129903 -1.81332278 +Sc 1.13403998 4.14999145 5.40365889 1.36580491 0.04749638 0.74734175 +Sc 0.00000000 2.07499572 3.29179329 1.11530685 -1.77000797 1.71089745 +Li 0.56701996 0.51874889 5.99362293 -0.73731345 0.81696612 0.27591559 +Li 4.53615986 3.11249340 2.41250826 -1.28216708 0.69301701 0.64769363 +Li 5.10317981 5.70623807 2.91980876 0.47587711 0.24709755 0.79955447 +Li 2.83509992 2.59374456 -0.20665810 0.56397712 -0.12341738 0.61441779 +S 2.83509992 0.51874878 5.82829654 0.78846127 -0.84407651 -0.01404858 +S 2.26807989 2.07499561 4.22373138 -0.62694794 1.20868838 0.37285721 +S 5.67019977 4.14999123 4.52437392 -0.85193962 -1.68404150 -0.15269089 +S 0.00000000 0.00000000 2.19452889 2.61972117 0.30092525 0.50460541 +S 3.40211987 4.66874026 3.59243580 -1.82735062 -1.15634215 0.14132679 +S 2.83509992 0.51874878 2.53650316 1.29391611 2.26838446 -1.31548905 +S 0.56701996 4.14999147 3.25046160 0.69555467 1.54125297 -3.02382588 +S 5.67019977 5.18748906 0.13531602 -0.47309059 -3.12004781 -1.06509280 +16 +Lattice="6.80423975 -3.2e-07 -0.49597916 0.0 6.22498722 -2.7e-07 0.0 0.0 6.58358675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.33674621582031 pbc="T T T" +Sc 3.50281180 4.76531464 0.69499131 0.12956679 -0.41774994 -0.15542419 +Sc 5.48475430 0.91371837 0.50561971 -0.09822804 0.83506799 -0.97319567 +Sc 0.92786192 3.86686404 5.63010373 0.14101022 0.25874144 -0.27197155 +Sc 6.41932874 2.07715978 3.22099827 -0.16761643 -0.06150067 -0.72841668 +Li 0.59564730 0.41136941 5.40355634 0.07144272 -0.35877451 0.12405381 +Li 4.45628080 3.34466675 2.33074458 -0.01562130 0.08893552 0.14889240 +Li 3.56862983 0.14819375 4.46536622 0.09703128 0.20769741 0.19329841 +Li 3.83580538 2.60382557 5.10273543 -0.01277133 -0.06820242 0.05244346 +S 2.52993705 0.44932755 -0.00743422 0.14102435 0.51928449 0.14447439 +S 1.86944684 2.01350708 4.30077308 -0.02475923 -0.13129663 0.30889130 +S 5.36783065 3.95914142 4.19221449 0.40452999 -0.04922187 0.48834366 +S 6.63814805 6.03156423 2.48076126 0.45347321 0.83661711 0.69163746 +S 2.90309986 4.70196478 3.11384669 -0.47755611 0.07290170 -0.23589700 +S 4.17894856 1.25723937 2.46213133 -0.48574206 -0.30202180 0.37122604 +S 0.88601673 4.25645810 2.83010779 0.48377982 -1.11585975 -0.23200285 +S 5.92255038 4.84949160 0.00872692 -0.63956362 -0.31461832 0.07364681 +16 +Lattice="3.08835362 -1.3e-07 -1.3e-07 0.0 11.04619465 -4.8e-07 0.0 0.0 9.76639732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.47159576416016 pbc="T T T" +Sc 0.28326580 10.54362559 5.74799744 0.33647859 0.47977296 -0.02175537 +Sc 1.80153960 -0.00000008 3.25546566 0.03983867 4.53794289 -1.96644640 +Sc 1.80153960 -0.00000008 8.13866432 -1.73732901 0.17178395 0.59606498 +Sc 2.31626522 4.60258104 6.51093128 -3.64989614 -1.75404036 1.69047058 +S 2.31626522 5.52309723 4.06933191 0.86551481 0.01249930 0.16936237 +S 0.77208840 5.52309729 1.62773265 0.49815911 1.48720944 -1.65347505 +S 0.77208840 4.60258111 8.95253068 -0.27795506 -0.30282891 -0.69681394 +S 0.25736279 1.84103247 1.62773283 0.02565727 -2.29073668 1.75562692 +S 2.83099083 10.12567835 -0.00000056 1.83153296 -1.23102951 1.61285162 +S 1.28681402 7.36412975 0.81386604 -0.44072562 -1.01978564 1.69685423 +S 0.00000000 6.44361351 7.32479771 2.34652424 3.77841067 1.15591109 +S 0.51472561 3.68206482 4.88319848 0.61064988 -0.93852627 -1.76013386 +Li 0.25736279 9.20516216 2.44159892 0.07627769 -2.45921302 -2.03223634 +Li 0.25736279 1.84103247 7.32479790 0.05868087 2.72788715 -0.61125070 +Li 1.54417681 8.28464592 8.13866398 -0.13455510 -0.98607653 0.09048758 +Li 2.83099083 8.28464587 4.88319818 -0.44885322 -2.21326971 -0.02551730 +16 +Lattice="3.08835362 -1.3e-07 -1.3e-07 0.0 11.04619465 -4.8e-07 0.0 0.0 9.76639732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.47159576416016 pbc="T T T" +Sc 0.28326580 10.54362559 5.74799744 0.33647859 0.47977296 -0.02175537 +Sc 1.80153960 -0.00000008 3.25546566 0.03983867 4.53794289 -1.96644640 +Sc 1.80153960 -0.00000008 8.13866432 -1.73732901 0.17178395 0.59606498 +Sc 2.31626522 4.60258104 6.51093128 -3.64989614 -1.75404036 1.69047058 +S 2.31626522 5.52309723 4.06933191 0.86551481 0.01249930 0.16936237 +S 0.77208840 5.52309729 1.62773265 0.49815911 1.48720944 -1.65347505 +S 0.77208840 4.60258111 8.95253068 -0.27795506 -0.30282891 -0.69681394 +S 0.25736279 1.84103247 1.62773283 0.02565727 -2.29073668 1.75562692 +S 2.83099083 10.12567835 -0.00000056 1.83153296 -1.23102951 1.61285162 +S 1.28681402 7.36412975 0.81386604 -0.44072562 -1.01978564 1.69685423 +S 0.00000000 6.44361351 7.32479771 2.34652424 3.77841067 1.15591109 +S 0.51472561 3.68206482 4.88319848 0.61064988 -0.93852627 -1.76013386 +Li 0.25736279 9.20516216 2.44159892 0.07627769 -2.45921302 -2.03223634 +Li 0.25736279 1.84103247 7.32479790 0.05868087 2.72788715 -0.61125070 +Li 1.54417681 8.28464592 8.13866398 -0.13455510 -0.98607653 0.09048758 +Li 2.83099083 8.28464587 4.88319818 -0.44885322 -2.21326971 -0.02551730 +16 +Lattice="5.16334957 -1.3e-07 2.96524943 0.0 7.0253526 -3.1e-07 0.0 0.0 8.85608915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.88045501708984 pbc="T T T" +Sc 3.06477775 6.85086883 8.94556149 0.33153677 0.69533944 -1.79841363 +Sc 0.43027911 5.26901444 6.15116334 -0.41399217 -0.43140638 -5.56428719 +Sc 3.44223306 1.17089204 2.71484031 -1.86203241 -0.11227617 0.88512444 +Sc 0.86055828 1.17089210 1.23221560 -0.40746891 -0.33146513 2.49368715 +S 4.30279129 4.68356832 4.68506326 -0.07849310 -0.27980873 -1.31117344 +S 4.73307046 2.34178406 6.40818239 1.32434750 -1.41644406 0.61099827 +S 1.29083739 4.68356839 3.69334184 0.67822921 1.19498336 0.51336461 +S 4.30279129 5.85446037 6.89908550 -0.09924579 0.84087819 0.91667968 +S 1.72111651 1.75633811 4.67845356 -0.66292888 -1.34354258 -1.09572291 +S 1.72111651 3.51267626 6.89247577 0.39998549 -1.31711841 0.86472237 +S 4.73307046 2.92723015 3.45615259 -0.09597446 2.91868520 -0.60301590 +S 1.29083739 5.26901442 8.12138639 1.64443731 0.41504842 4.15955114 +Li 0.86055828 0.58544600 7.13627508 0.34338129 1.55474246 -0.54770947 +Li 3.44223306 4.09812224 8.61889964 -1.16932881 -1.75861871 -0.99374431 +Li 2.58167479 6.43990651 5.17266161 0.56680584 0.34965396 -0.47957233 +Li 3.87251218 5.26901435 2.22393684 -0.49925920 -0.97865045 1.94951284 +16 +Lattice="5.16334957 -1.3e-07 2.96524943 0.0 7.0253526 -3.1e-07 0.0 0.0 8.85608915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.88045501708984 pbc="T T T" +Sc 3.06477775 6.85086883 8.94556149 0.33153677 0.69533944 -1.79841363 +Sc 0.43027911 5.26901444 6.15116334 -0.41399217 -0.43140638 -5.56428719 +Sc 3.44223306 1.17089204 2.71484031 -1.86203241 -0.11227617 0.88512444 +Sc 0.86055828 1.17089210 1.23221560 -0.40746891 -0.33146513 2.49368715 +S 4.30279129 4.68356832 4.68506326 -0.07849310 -0.27980873 -1.31117344 +S 4.73307046 2.34178406 6.40818239 1.32434750 -1.41644406 0.61099827 +S 1.29083739 4.68356839 3.69334184 0.67822921 1.19498336 0.51336461 +S 4.30279129 5.85446037 6.89908550 -0.09924579 0.84087819 0.91667968 +S 1.72111651 1.75633811 4.67845356 -0.66292888 -1.34354258 -1.09572291 +S 1.72111651 3.51267626 6.89247577 0.39998549 -1.31711841 0.86472237 +S 4.73307046 2.92723015 3.45615259 -0.09597446 2.91868520 -0.60301590 +S 1.29083739 5.26901442 8.12138639 1.64443731 0.41504842 4.15955114 +Li 0.86055828 0.58544600 7.13627508 0.34338129 1.55474246 -0.54770947 +Li 3.44223306 4.09812224 8.61889964 -1.16932881 -1.75861871 -0.99374431 +Li 2.58167479 6.43990651 5.17266161 0.56680584 0.34965396 -0.47957233 +Li 3.87251218 5.26901435 2.22393684 -0.49925920 -0.97865045 1.94951284 +16 +Lattice="3.7768529 -1.7e-07 -1.7e-07 0.0 8.43549136 -3.7e-07 0.0 0.0 10.82646469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.85380554199219 pbc="T T T" +Sc 3.33621000 7.35873229 6.46341205 0.73226947 1.68581319 -0.85651898 +Sc 2.20316418 -0.00000010 9.02205377 2.14541292 2.56758904 3.08602381 +Sc 2.51790195 7.02957599 3.60882111 0.34240389 1.96702814 0.23813379 +Sc 0.62947550 5.62366091 1.80441054 -0.43236536 -2.30725145 -2.04568887 +S 0.62947550 0.70295756 -0.00000006 42.84879684 47.57488632 -1.59841013 +S 3.46211517 3.51478794 -0.00000031 -0.28281471 1.86859000 0.75370073 +S 2.20316418 4.21774558 9.02205359 1.14354503 0.02378675 0.82152450 +S 0.00000000 3.51478809 7.21764301 0.92721444 0.89153284 9.23120403 +S 2.20316418 2.81183033 5.41323212 -7.32575798 -4.49904156 -0.96120566 +S 0.62947550 2.10887281 3.60882141 -0.64833122 -1.22455645 -2.81451511 +S 3.14737740 2.10887270 1.80441058 0.40959072 0.64492720 1.06093454 +S 0.00000000 3.51478809 5.41323219 5.89136410 5.02729082 -6.85462284 +Li 2.51790195 7.73253366 0.90220490 -2.37380457 -0.72907138 2.12137938 +Li 1.25895095 6.32661846 8.11984818 -0.48342642 -2.37255526 1.03726864 +Li 1.57368872 5.62366086 5.41323203 -0.96647531 -2.32758594 0.41093746 +Li 0.00000000 0.00000000 0.00000000 -41.92763138 -48.79139328 -3.63014436 +16 +Lattice="4.04096265 0.22079459 -0.45378344 0.48465029 9.11749797 -0.3023415 -1.20781172 -0.21415736 11.34185194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.64900970458984 pbc="T T T" +Sc 3.54485162 8.17335567 5.93303473 -0.05647686 0.40538672 0.14438464 +Sc 1.35018609 0.00465557 8.74430492 -0.01719630 0.67515302 -0.49652278 +Sc 2.54965999 7.22346355 3.18521096 0.01146454 -0.17328703 -0.08027066 +Sc 0.51093111 6.06864220 0.99345205 -0.13410425 -0.95562369 -0.36249480 +S 1.57104131 1.14063704 -0.65367312 0.17497432 -0.81631565 -0.50286895 +S 4.17263614 4.16888067 -0.59521072 -0.05657735 0.55433834 0.12004644 +S 1.51949597 4.29465791 9.37824801 0.34323737 0.26473942 0.59966320 +S -0.20779516 3.21562845 7.18679840 -0.64748549 -0.42105743 0.18473536 +S 1.78075639 3.78859904 6.25485826 0.80319142 -0.35487616 0.99883604 +S 0.33935468 2.30346483 3.29953562 -0.21126452 -0.22540212 0.07366150 +S 2.85425034 2.69056079 1.63002792 0.34665313 -0.13376236 0.30333930 +S -0.40505862 3.71590680 5.06238483 -0.26526901 0.16044481 -1.42440462 +Li 2.65890424 8.72069815 0.68698698 -0.04706012 0.52012736 0.54486871 +Li 0.88123639 6.41032595 9.02464176 -0.27135587 -0.09647672 0.23009440 +Li 1.02652936 5.71466182 5.30546916 0.19934833 0.01680187 -0.16603926 +Li 0.01273112 -0.21992705 0.21519869 -0.17207937 0.57980984 -0.16702855 +16 +Lattice="4.04096265 0.22079459 -0.45378344 0.48465029 9.11749797 -0.3023415 -1.20781172 -0.21415736 11.34185194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.64900970458984 pbc="T T T" +Sc 3.54485162 8.17335567 5.93303473 -0.05647686 0.40538672 0.14438464 +Sc 1.35018609 0.00465557 8.74430492 -0.01719630 0.67515302 -0.49652278 +Sc 2.54965999 7.22346355 3.18521096 0.01146454 -0.17328703 -0.08027066 +Sc 0.51093111 6.06864220 0.99345205 -0.13410425 -0.95562369 -0.36249480 +S 1.57104131 1.14063704 -0.65367312 0.17497432 -0.81631565 -0.50286895 +S 4.17263614 4.16888067 -0.59521072 -0.05657735 0.55433834 0.12004644 +S 1.51949597 4.29465791 9.37824801 0.34323737 0.26473942 0.59966320 +S -0.20779516 3.21562845 7.18679840 -0.64748549 -0.42105743 0.18473536 +S 1.78075639 3.78859904 6.25485826 0.80319142 -0.35487616 0.99883604 +S 0.33935468 2.30346483 3.29953562 -0.21126452 -0.22540212 0.07366150 +S 2.85425034 2.69056079 1.63002792 0.34665313 -0.13376236 0.30333930 +S -0.40505862 3.71590680 5.06238483 -0.26526901 0.16044481 -1.42440462 +Li 2.65890424 8.72069815 0.68698698 -0.04706012 0.52012736 0.54486871 +Li 0.88123639 6.41032595 9.02464176 -0.27135587 -0.09647672 0.23009440 +Li 1.02652936 5.71466182 5.30546916 0.19934833 0.01680187 -0.16603926 +Li 0.01273112 -0.21992705 0.21519869 -0.17207937 0.57980984 -0.16702855 +16 +Lattice="6.61472783 2.29282638 3.90365292 0.0 7.00083403 3.90365292 0.0 0.0 8.0156212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9961929321289 pbc="T T T" +Sc 3.20694256 6.51142457 9.16589066 2.23424625 -1.93563163 -0.03361521 +Sc 2.75613662 6.78937267 6.21550304 -0.71636480 -0.10742514 -0.49285802 +Sc 4.40981858 6.19577364 11.88455489 -1.22256947 3.13043404 2.55736995 +Sc 1.65368196 1.74001229 4.29839577 1.44642377 0.43264484 -0.04796445 +S 1.10245466 2.13234625 1.62652206 -0.08091405 -0.37541813 0.59572518 +S 3.85859121 1.33748205 8.95681516 0.73059976 0.03302199 -0.11269185 +S 0.00000000 3.50041702 7.96354236 2.89627361 0.22287986 0.47196376 +S 2.75613662 4.45576135 7.58615912 1.11464620 0.25363564 -0.54690617 +S 0.00000000 2.91701420 3.63042736 -1.53250122 2.37864065 -0.75328994 +S 4.40981858 3.27875944 6.91819072 -1.14142489 0.32235479 -0.45927426 +S 4.96104587 4.63663399 10.56597765 -0.52901751 -2.61036658 -3.29118276 +S 6.06350053 2.10175752 3.57834852 1.01303971 -0.89889264 0.06412227 +Li 2.20490925 1.34767826 6.97026952 -0.45655289 0.91252506 2.20845294 +Li 0.00000000 5.25062552 5.59961340 -0.44957536 -0.18728220 -0.41155559 +Li 0.55122730 6.02509719 8.25412749 -1.71620464 -0.64736569 0.55608761 +Li 2.20490925 4.84809528 3.57834848 -1.59010339 -0.92375439 -0.30438340 +4 +Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.618284225463867 pbc="T T T" +Li 0.97962555 0.41888141 0.33930878 0.69198799 -1.01447511 -2.56014395 +S 1.70196189 1.96253300 2.30587701 -2.27158928 6.26200056 -4.26091671 +S 3.09740416 1.55839213 3.04891329 7.72505617 -0.50531411 8.83024979 +Sc 0.00000000 0.89470151 2.05502062 -6.14545059 -4.74221087 -2.00918889 +4 +Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.309106826782227 pbc="T T T" +Li 1.33455168 -0.28170869 -0.50828607 0.01829806 -0.00429231 -0.12884742 +S 1.56210394 2.69944946 1.78614909 -0.22734565 0.00183320 0.24256837 +S 3.07620655 1.20838090 4.02694862 -0.02905782 0.00377333 -0.24221843 +Sc -0.19387053 1.20838637 2.44430800 0.23810542 -0.00131428 0.12849741 +4 +Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.309106826782227 pbc="T T T" +Li 1.33455168 -0.28170869 -0.50828607 0.01829806 -0.00429231 -0.12884742 +S 1.56210394 2.69944946 1.78614909 -0.22734565 0.00183320 0.24256837 +S 3.07620655 1.20838090 4.02694862 -0.02905782 0.00377333 -0.24221843 +Sc -0.19387053 1.20838637 2.44430800 0.23810542 -0.00131428 0.12849741 +4 +Lattice="4.13276872 -1.3e-07 1.24511114 0.0 3.02071525 -1.3e-07 0.0 0.0 4.00863266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.3162384033203125 pbc="T T T" +Li 3.77813881 0.74127093 4.29043791 1.37578332 -0.21596467 -4.05864239 +S 3.03845235 0.37827761 1.84756153 -14.98158073 -9.31645870 -5.72434425 +S 1.21903750 1.89017855 2.09365512 5.02165699 1.09530449 4.03925753 +Sc 3.71949185 1.81242927 2.32318991 8.58413887 8.43711853 5.74372959 +4 +Lattice="3.29268324 0.32584409 -0.40139859 0.0 3.04023802 0.37493645 0.0 0.0 5.52175885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.8110427856445312 pbc="T T T" +Li 2.33104292 2.41473929 1.57387524 -0.15307781 2.74413586 -6.77936935 +S 1.74430072 0.69297845 3.11322013 -3.96042228 -3.79921532 7.53552103 +S 0.88080498 1.78890630 2.45870239 -2.78936338 3.54726934 -16.47916412 +Sc 2.96341492 2.42142629 3.38459366 6.90286255 -2.49219251 15.72301197 +4 +Lattice="2.82655373 -1.63191178 -1.4e-07 0.0 3.26382322 -1.4e-07 0.0 0.0 7.87123785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.6145343780517578 pbc="T T T" +Sc 2.24850930 -1.26581574 0.75960346 -0.59487367 0.58609450 1.07111287 +Li 0.13750005 0.49561590 3.33837991 17.38011169 39.12547302 7.65171146 +S 2.76666754 0.34866513 4.88210396 0.27930665 -1.31899393 4.12263632 +S 2.54389836 1.14233827 3.14849553 -17.06454277 -38.39257812 -12.84546089 +16 +Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.50640106201172 pbc="T T T" +Sc 6.54717195 3.47432421 0.88791828 0.99882597 -0.47606635 1.52565670 +Sc 4.68871871 4.72800605 5.94021928 -0.50951958 1.09282923 -1.20192456 +Sc 5.27480852 1.80234534 2.98983703 2.72571874 1.96755862 1.15661466 +Sc 2.34435932 6.46677472 6.52141848 1.41949606 0.70889390 2.95676494 +S 3.51653902 4.13211474 3.58089983 1.79843712 0.01780725 1.93102062 +S 1.75826951 4.70355348 1.81264319 -0.93340522 0.54802686 -2.44198513 +S 0.58608981 2.93544174 2.96024600 -1.34307611 1.01119351 0.24633525 +S 0.00000000 0.00000000 2.93065497 -0.08673599 -0.28476936 -0.06420895 +S 1.75826951 0.60078176 4.70877529 -1.42272735 0.66413295 -0.62852269 +S 4.68871871 0.03912411 6.48689561 0.85981047 0.49613935 -0.74182695 +S 4.10262883 0.03423359 2.37904680 -2.51191759 -1.03548646 -0.42238909 +S 2.93044920 1.78278329 2.97010968 -0.22201324 -1.95485747 -1.21146226 +Li 0.00000000 5.86110238 0.04931838 -1.27180076 1.41826177 0.78808004 +Li 3.51653902 2.37378402 5.32449729 -0.38652286 -1.63376415 0.21491934 +Li 1.75826951 4.11744320 5.91062825 -0.26369762 -1.19095242 -0.68877822 +Li 6.44698822 2.98434687 5.35408832 1.14912784 -1.34894776 -1.41829312 +16 +Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.50640106201172 pbc="T T T" +Sc 6.54717195 3.47432421 0.88791828 0.99882597 -0.47606635 1.52565670 +Sc 4.68871871 4.72800605 5.94021928 -0.50951958 1.09282923 -1.20192456 +Sc 5.27480852 1.80234534 2.98983703 2.72571874 1.96755862 1.15661466 +Sc 2.34435932 6.46677472 6.52141848 1.41949606 0.70889390 2.95676494 +S 3.51653902 4.13211474 3.58089983 1.79843712 0.01780725 1.93102062 +S 1.75826951 4.70355348 1.81264319 -0.93340522 0.54802686 -2.44198513 +S 0.58608981 2.93544174 2.96024600 -1.34307611 1.01119351 0.24633525 +S 0.00000000 0.00000000 2.93065497 -0.08673599 -0.28476936 -0.06420895 +S 1.75826951 0.60078176 4.70877529 -1.42272735 0.66413295 -0.62852269 +S 4.68871871 0.03912411 6.48689561 0.85981047 0.49613935 -0.74182695 +S 4.10262883 0.03423359 2.37904680 -2.51191759 -1.03548646 -0.42238909 +S 2.93044920 1.78278329 2.97010968 -0.22201324 -1.95485747 -1.21146226 +Li 0.00000000 5.86110238 0.04931838 -1.27180076 1.41826177 0.78808004 +Li 3.51653902 2.37378402 5.32449729 -0.38652286 -1.63376415 0.21491934 +Li 1.75826951 4.11744320 5.91062825 -0.26369762 -1.19095242 -0.68877822 +Li 6.44698822 2.98434687 5.35408832 1.14912784 -1.34894776 -1.41829312 +16 +Lattice="6.95544592 -3e-07 -3e-07 0.0 6.95544592 -3e-07 0.0 0.0 6.95544592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.08428192138672 pbc="T T T" +Sc 5.23306815 1.62634739 1.28187114 0.26873878 -0.22025597 -1.44050932 +Sc 3.47772296 0.57962032 3.47772279 -2.11702704 0.12695257 -0.01513535 +Sc 0.57962047 3.47772294 1.73886131 -0.95207071 1.79381514 0.12878129 +Sc 4.05734343 5.21658427 5.21658404 -0.88103700 -0.72759044 -0.68957579 +S 1.73886148 5.21658437 4.05734313 -0.16841990 0.97632921 -0.59195566 +S 1.73886148 2.31848188 3.47772279 -0.25306419 -0.75276941 0.16525373 +S 0.57962047 1.73886146 -0.00000010 0.37330860 1.68907881 0.71093011 +S 5.21658444 6.37582522 -0.00000050 -0.94314063 2.28169274 0.73904610 +S 0.57962047 0.57962045 4.63696392 0.33650106 0.47608912 -1.11521947 +S 0.57962047 5.79620489 0.57962020 1.76243734 -1.34117043 1.18971920 +S 5.21658444 4.05734321 -0.00000040 -0.16894978 -2.80819225 1.31448936 +S 3.47772296 2.89810234 4.63696369 0.73767281 -1.57549679 0.40098509 +Li 5.79620491 5.79620466 3.47772246 1.95503449 0.46946597 -1.24557233 +Li 2.31848195 4.05734333 -0.00000027 0.48291731 -0.05806426 -0.83458507 +Li 2.89810249 0.57962035 6.37582530 -0.87313884 0.46662596 0.65427268 +Li 6.37582545 3.47772268 4.63696354 0.44023767 -0.79650950 0.62907565 +16 +Lattice="7.21299931 0.20920047 -0.13869356 0.2395375 7.3760906 -0.40254293 -0.17058354 -0.38969109 6.52286105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.08580017089844 pbc="T T T" +Sc 5.81109923 1.76981305 0.60018352 0.21995981 -0.17175744 0.26414153 +Sc 3.15511373 0.32541831 2.92964174 -0.42665225 0.17666899 0.05295166 +Sc 0.33683389 4.26115072 1.63730702 0.07841694 -0.36700916 -0.00494838 +Sc 4.47412152 4.97822858 4.62507778 -0.01441380 0.09015974 0.33203110 +S 2.32429639 5.46635203 3.34266479 -0.41243553 0.61510062 -0.29740721 +S 2.30362661 2.57522679 2.26210230 0.07822144 -0.02906254 0.23305085 +S 0.77444223 2.35443758 -0.02414975 -0.06437346 0.44085079 -0.14277482 +S 4.52299836 7.57478671 -0.78298877 -0.00048691 -0.07150622 -0.26937306 +S 1.01905429 -0.04391868 4.04948510 0.34760001 -0.25505263 -0.14924955 +S 1.00129802 6.04488858 0.30382224 -0.13339195 0.06896794 0.16530620 +S 5.15997042 4.15336656 0.33430342 -0.04777583 0.33417681 0.28782836 +S 3.69577804 2.65437948 3.96221284 0.34752205 -0.70403838 -0.15243350 +Li 6.39857795 7.03530522 2.78065308 -0.01865158 -0.06473193 -0.21580234 +Li 2.77594153 3.81067592 0.04018160 0.02475606 0.06455376 -0.15087932 +Li 1.77888853 -0.02878384 6.24627777 -0.03119961 0.03530574 0.03110128 +Li 6.96160107 3.17138261 4.46861530 0.05290460 -0.16262603 0.01645736 +16 +Lattice="7.21299931 0.20920047 -0.13869356 0.2395375 7.3760906 -0.40254293 -0.17058354 -0.38969109 6.52286105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.08580017089844 pbc="T T T" +Sc 5.81109923 1.76981305 0.60018352 0.21995981 -0.17175744 0.26414153 +Sc 3.15511373 0.32541831 2.92964174 -0.42665225 0.17666899 0.05295166 +Sc 0.33683389 4.26115072 1.63730702 0.07841694 -0.36700916 -0.00494838 +Sc 4.47412152 4.97822858 4.62507778 -0.01441380 0.09015974 0.33203110 +S 2.32429639 5.46635203 3.34266479 -0.41243553 0.61510062 -0.29740721 +S 2.30362661 2.57522679 2.26210230 0.07822144 -0.02906254 0.23305085 +S 0.77444223 2.35443758 -0.02414975 -0.06437346 0.44085079 -0.14277482 +S 4.52299836 7.57478671 -0.78298877 -0.00048691 -0.07150622 -0.26937306 +S 1.01905429 -0.04391868 4.04948510 0.34760001 -0.25505263 -0.14924955 +S 1.00129802 6.04488858 0.30382224 -0.13339195 0.06896794 0.16530620 +S 5.15997042 4.15336656 0.33430342 -0.04777583 0.33417681 0.28782836 +S 3.69577804 2.65437948 3.96221284 0.34752205 -0.70403838 -0.15243350 +Li 6.39857795 7.03530522 2.78065308 -0.01865158 -0.06473193 -0.21580234 +Li 2.77594153 3.81067592 0.04018160 0.02475606 0.06455376 -0.15087932 +Li 1.77888853 -0.02878384 6.24627777 -0.03119961 0.03530574 0.03110128 +Li 6.96160107 3.17138261 4.46861530 0.05290460 -0.16262603 0.01645736 +16 +Lattice="9.04702598 -2.22145935 0.44575061 0.0 4.50090265 0.88998617 0.0 0.0 8.90554385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.46410369873047 pbc="T T T" +Sc 4.03277995 0.07737602 9.04887928 0.99262446 3.49427462 2.39238620 +Sc 2.26175650 2.44523694 8.86817699 -1.55351675 -3.12727118 -0.17766243 +Sc 0.00000000 3.75075219 7.42081303 1.01243377 0.47169560 1.93967259 +Sc 0.00000000 0.37507521 3.78480881 1.73649907 -0.00892693 -3.21853113 +S 3.76959419 0.57469280 4.93516340 -0.36287725 -0.39111623 -0.13872430 +S 4.52351299 3.01509777 4.74933926 -1.01752031 0.12285452 0.46891242 +S 6.03135068 0.39440321 2.15225199 -0.34606516 -0.23133506 -1.29610348 +S 6.78526949 2.45973293 3.37651958 0.18886334 0.57304704 -0.49006009 +S 7.53918829 1.52446087 6.23384902 -4.42887068 -1.39946628 1.99331498 +S 0.00000000 2.62552653 3.48767318 1.67413163 1.14374173 -0.46165633 +S 1.50783769 0.00483197 8.31187251 -0.42247754 2.93165922 1.16186130 +S 4.52351299 2.64002252 9.12794567 2.92504215 -2.82553840 -1.51001143 +Li 6.78526949 -0.54086885 5.00958143 -0.82302243 0.45071781 -0.36391374 +Li 2.26175650 -0.55536484 2.33782362 0.29349458 -0.52982098 0.32530582 +Li 6.78526949 -0.16579364 8.05226152 -0.27367613 -0.49132723 0.13992749 +Li 2.26175650 2.44523694 5.89966232 0.40493822 -0.18318722 -0.76471794 +16 +Lattice="9.04702598 -2.22145935 0.44575061 0.0 4.50090265 0.88998617 0.0 0.0 8.90554385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.35934448242188 pbc="T T T" +Sc 4.47158758 0.02897589 9.40174675 -0.36022404 -0.05261360 0.13585635 +Sc 2.06175054 2.40305927 8.98620206 -0.47708991 0.02020939 0.09648381 +Sc 0.90701574 0.53228748 6.43058496 0.21230888 0.13308516 0.15376773 +Sc 8.67063405 -2.03289550 3.87636966 0.37416750 -0.10577772 0.16667634 +S 3.08677642 0.20710373 4.34841965 0.03708088 -0.55118322 0.13353866 +S 3.75512039 2.63102877 4.86918643 1.27122843 1.04208350 0.28754282 +S 6.80875611 0.09774326 1.07746341 0.53871864 -0.21525100 0.28914249 +S 6.85305433 -1.68251231 2.39200977 -0.58535516 0.14984250 -0.49741307 +S 7.61130304 2.32401965 7.07875673 -0.12460276 -0.07830314 -0.14103824 +S 0.41753925 2.34402339 4.30766068 -0.42175722 -0.01848763 0.08789250 +S 1.62997571 0.03251174 0.28512400 0.01936223 -0.07846907 -0.01701597 +S 4.46763268 2.49506401 8.84905646 0.26053253 0.08619022 -0.20097074 +Li 5.88127310 -1.22515384 4.62210265 -0.10580110 0.07293319 0.05400422 +Li 2.27438913 3.31406000 3.29180155 -0.20307384 -0.00535137 -0.46540615 +Li 7.30778771 -0.06792396 7.63144792 0.00518038 -0.03351672 -0.11016676 +Li 1.91128484 2.94666508 5.99890935 -0.44067529 -0.36539069 0.02710591 12 -Lattice="5.95397677 -4e-07 -2.59840359 0.0 4.81549739 -2.1e-07 0.0 0.0 4.85661518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.10029924 stress="-0.210720403691463 -0.03163665723988075 -0.03953872638484078 -0.03163665723988075 -0.2904799818122524 -0.003953363741406556 -0.03953872638484078 -0.003953363741406556 -0.27974063656989795" free_energy=-47.21656066 pbc="T T T" -Li 4.54990884 0.12733214 -0.17714320 0.00079490 -0.03055434 -0.00986239 -Li 0.41125469 2.80266034 1.90516443 -0.00854299 -0.00018549 0.01202210 -Li 4.00331859 2.40334109 1.97903541 -0.01384510 0.02187186 -0.00498342 -S 2.72965048 0.11227179 -1.12704110 0.00504632 -0.02577665 -0.01322909 -S 5.84718982 1.81419120 -2.41221716 -0.01223970 0.01408782 0.00193327 -S 2.73451619 2.84063856 3.49393482 0.00837391 -0.02773484 0.03539862 -S 1.34881312 4.54595166 1.44057109 0.00793387 -0.00250620 0.01006407 -S 2.85823537 1.52758369 0.72834280 -0.01006818 0.01886595 -0.00480831 -S 0.39734424 1.07027114 2.88244176 -0.00934281 -0.01381623 -0.00149251 -Sc 4.32233820 4.68910941 2.19571169 0.00342199 0.03440708 -0.02989161 -Sc 0.57630452 3.90189363 4.13295264 0.01160339 0.00498726 0.00942273 -Sc 5.32826275 4.22107314 2.27528352 0.01686441 0.00635379 -0.00457345 -16 -Lattice="6.80423975 -3.2e-07 -0.49597916 0.0 6.22498722 -2.7e-07 0.0 0.0 6.58358675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.76681823 stress="-0.10217224501644658 0.028271233621785727 -0.05167853041611429 0.028271233621785727 -0.16441060635279495 -0.011155289609129216 -0.05167853041611429 -0.011155289609129216 -0.12191947339268029" free_energy=-72.86770796 pbc="T T T" -Sc 2.95212019 5.18739221 0.90153980 0.17200209 -2.77647773 0.99215723 -Sc 5.10317981 1.03749765 0.72528007 -4.43232096 3.79387937 -2.08421389 -Sc 1.13403998 4.14999145 5.40365889 1.82883703 0.28471373 1.33692218 -Sc 0.00000000 2.07499572 3.29179329 0.68018255 -2.05627791 1.34830766 -Li 0.56701996 0.51874889 5.99362293 -0.22438060 0.69659995 0.22026633 -Li 4.53615986 3.11249340 2.41250826 -1.05103932 0.42884283 0.39442864 -Li 5.10317981 5.70623807 2.91980876 -0.01862769 0.32296353 0.77693548 -Li 2.83509992 2.59374456 -0.20665810 0.40640844 -0.32720926 0.52993723 -S 2.83509992 0.51874878 5.82829654 0.73113912 -0.82267600 0.19024694 -S 2.26807989 2.07499561 4.22373138 -1.59694195 1.78371004 0.83562040 -S 5.67019977 4.14999123 4.52437392 -1.47608293 -1.53079684 0.89458956 -S 0.00000000 0.00000000 2.19452889 3.27837098 0.67449747 1.07295462 -S 3.40211987 4.66874026 3.59243580 -1.90342434 0.18004276 -0.51839100 -S 2.83509992 0.51874878 2.53650316 2.33246043 0.90817226 -0.65773072 -S 0.56701996 4.14999147 3.25046160 1.13136607 2.27754497 -3.50086200 -S 5.67019977 5.18748906 0.13531602 0.14205108 -3.83752917 -1.83116864 -16 -Lattice="6.80423975 -3.2e-07 -0.49597916 0.0 6.22498722 -2.7e-07 0.0 0.0 6.58358675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.51744158 stress="-0.06971000552001065 0.011207601032796197 -0.03534050804693904 0.011207601032796197 -0.09137882841337239 -0.0026017749827847198 -0.03534050804693904 -0.0026017749827847198 -0.08051209594207555" free_energy=-80.71856025 pbc="T T T" -Sc 3.50281180 4.76531464 0.69499131 -0.00907251 -0.00802258 -0.00697113 -Sc 5.48475430 0.91371837 0.50561971 0.01909909 0.00586131 0.00673208 -Sc 0.92786192 3.86686404 5.63010373 -0.01070700 0.00410699 0.00475910 -Sc 6.41932874 2.07715978 3.22099827 0.00470153 0.00834305 0.00418335 -Li 0.59564730 0.41136941 5.40355634 0.01042899 0.00635435 -0.01139593 -Li 4.45628080 3.34466675 2.33074458 -0.00425256 0.00794148 0.00827518 -Li 3.56862983 0.14819375 4.46536622 0.01987283 -0.01248855 0.00057076 -Li 3.83580538 2.60382557 5.10273543 0.00397023 -0.02057249 0.01756685 -S 2.52993705 0.44932755 -0.00743422 -0.00007936 0.00037757 -0.00497137 -S 1.86944684 2.01350708 4.30077308 -0.00008035 0.01276333 0.00025693 -S 5.36783065 3.95914142 4.19221449 -0.00927165 -0.00812166 0.00946714 -S 6.63814805 6.03156423 2.48076126 0.00193449 -0.00497332 0.01021843 -S 2.90309986 4.70196478 3.11384669 -0.00876800 0.01106773 -0.01511570 -S 4.17894856 1.25723937 2.46213133 0.00057482 0.00199158 -0.00590735 -S 0.88601673 4.25645810 2.83010779 -0.00571472 -0.00720895 -0.02231280 -S 5.92255038 4.84949160 0.00872692 -0.01263582 0.00258017 0.00464446 -16 -Lattice="3.08835362 -1.3e-07 -1.3e-07 0.0 11.04619465 -4.8e-07 0.0 0.0 9.76639732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.16905201 stress="-0.03118498052671123 0.0019990765302771297 -0.011191680409770715 0.0019990765302771297 -0.041152039952423204 -0.011678969476322047 -0.011191680409770715 -0.011678969476322047 -0.019831520331469316" free_energy=-71.31892447 pbc="T T T" -Sc 0.28326580 10.54362559 5.74799744 0.36483331 0.58783597 -0.42289662 -Sc 1.80153960 -0.00000008 3.25546566 -0.00989962 3.32951086 -1.13570453 -Sc 1.80153960 -0.00000008 8.13866432 -2.18938555 0.16019951 0.19414763 -Sc 2.31626522 4.60258104 6.51093128 -3.51925752 -1.46409945 0.78902685 -S 2.31626522 5.52309723 4.06933191 0.26954783 0.36278739 0.19985442 -S 0.77208840 5.52309729 1.62773265 1.27024328 0.79200685 -0.99258854 -S 0.77208840 4.60258111 8.95253068 -0.17655942 -1.08622476 -0.78008885 -S 0.25736279 1.84103247 1.62773283 0.07441917 -1.06018325 1.01115771 -S 2.83099083 10.12567835 -0.00000056 1.86557760 -1.77766912 2.33459712 -S 1.28681402 7.36412975 0.81386604 -1.14088289 -0.53928843 1.37554509 -S 0.00000000 6.44361351 7.32479771 2.17527944 3.85294572 0.87700622 -S 0.51472561 3.68206482 4.88319848 1.20208157 -1.16183102 -1.22979298 -Li 0.25736279 9.20516216 2.44159892 0.01265919 -2.12457165 -1.52053139 -Li 0.25736279 1.84103247 7.32479790 0.18404800 2.42936197 -0.71712161 -Li 1.54417681 8.28464592 8.13866398 -0.07378037 -0.60487369 0.12196470 -Li 2.83099083 8.28464587 4.88319818 -0.30892403 -1.69590688 -0.10457521 -16 -Lattice="3.08835362 -1.3e-07 -1.3e-07 0.0 11.04619465 -4.8e-07 0.0 0.0 9.76639732" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.16905201 stress="-0.03118498052671123 0.0019990765302771297 -0.011191680409770715 0.0019990765302771297 -0.041152039952423204 -0.011678969476322047 -0.011191680409770715 -0.011678969476322047 -0.019831520331469316" free_energy=-71.31892447 pbc="T T T" -Sc 0.28326580 10.54362559 5.74799744 0.36483331 0.58783597 -0.42289662 -Sc 1.80153960 -0.00000008 3.25546566 -0.00989962 3.32951086 -1.13570453 -Sc 1.80153960 -0.00000008 8.13866432 -2.18938555 0.16019951 0.19414763 -Sc 2.31626522 4.60258104 6.51093128 -3.51925752 -1.46409945 0.78902685 -S 2.31626522 5.52309723 4.06933191 0.26954783 0.36278739 0.19985442 -S 0.77208840 5.52309729 1.62773265 1.27024328 0.79200685 -0.99258854 -S 0.77208840 4.60258111 8.95253068 -0.17655942 -1.08622476 -0.78008885 -S 0.25736279 1.84103247 1.62773283 0.07441917 -1.06018325 1.01115771 -S 2.83099083 10.12567835 -0.00000056 1.86557760 -1.77766912 2.33459712 -S 1.28681402 7.36412975 0.81386604 -1.14088289 -0.53928843 1.37554509 -S 0.00000000 6.44361351 7.32479771 2.17527944 3.85294572 0.87700622 -S 0.51472561 3.68206482 4.88319848 1.20208157 -1.16183102 -1.22979298 -Li 0.25736279 9.20516216 2.44159892 0.01265919 -2.12457165 -1.52053139 -Li 0.25736279 1.84103247 7.32479790 0.18404800 2.42936197 -0.71712161 -Li 1.54417681 8.28464592 8.13866398 -0.07378037 -0.60487369 0.12196470 -Li 2.83099083 8.28464587 4.88319818 -0.30892403 -1.69590688 -0.10457521 -16 -Lattice="5.16334957 -1.3e-07 2.96524943 0.0 7.0253526 -3.1e-07 0.0 0.0 8.85608915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.20934433 stress="-0.045312687856941675 -0.003262553686116052 -0.019909728631586333 -0.003262553686116052 -0.02903941729393634 -0.003314063987120689 -0.019909728631586333 -0.003314063987120689 -0.035943464698196155" free_energy=-73.32086297 pbc="T T T" -Sc 3.06477775 6.85086883 8.94556149 0.62169197 0.11945697 -2.37741601 -Sc 0.43027911 5.26901444 6.15116334 -1.02744568 0.01192797 -5.88607812 -Sc 3.44223306 1.17089204 2.71484031 -1.10424178 -0.18224250 0.83334926 -Sc 0.86055828 1.17089210 1.23221560 -1.04895299 -0.39346566 2.45171941 -S 4.30279129 4.68356832 4.68506326 -0.40108280 0.06917353 -0.40450460 -S 4.73307046 2.34178406 6.40818239 1.30073198 -1.35291967 0.49387188 -S 1.29083739 4.68356839 3.69334184 0.66274158 1.51067783 0.78228153 -S 4.30279129 5.85446037 6.89908550 -0.10830355 0.64374792 1.24391618 -S 1.72111651 1.75633811 4.67845356 -0.61250577 -0.95831475 -0.69882562 -S 1.72111651 3.51267626 6.89247577 0.96538730 -1.72313280 0.08173107 -S 4.73307046 2.92723015 3.45615259 0.05266591 1.77143081 -0.89975194 -S 1.29083739 5.26901442 8.12138639 1.17277815 1.15823208 4.49279520 -Li 0.86055828 0.58544600 7.13627508 0.18380820 1.32721662 -0.17472781 -Li 3.44223306 4.09812224 8.61889964 -1.03874130 -1.37912869 -0.98236027 -Li 2.58167479 6.43990651 5.17266161 0.67172571 0.02886467 -0.53722247 -Li 3.87251218 5.26901435 2.22393684 -0.29025693 -0.65152432 1.58122231 -16 -Lattice="5.16334957 -1.3e-07 2.96524943 0.0 7.0253526 -3.1e-07 0.0 0.0 8.85608915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.20934433 stress="-0.045312687856941675 -0.003262553686116052 -0.019909728631586333 -0.003262553686116052 -0.02903941729393634 -0.003314063987120689 -0.019909728631586333 -0.003314063987120689 -0.035943464698196155" free_energy=-73.32086297 pbc="T T T" -Sc 3.06477775 6.85086883 8.94556149 0.62169197 0.11945697 -2.37741601 -Sc 0.43027911 5.26901444 6.15116334 -1.02744568 0.01192797 -5.88607812 -Sc 3.44223306 1.17089204 2.71484031 -1.10424178 -0.18224250 0.83334926 -Sc 0.86055828 1.17089210 1.23221560 -1.04895299 -0.39346566 2.45171941 -S 4.30279129 4.68356832 4.68506326 -0.40108280 0.06917353 -0.40450460 -S 4.73307046 2.34178406 6.40818239 1.30073198 -1.35291967 0.49387188 -S 1.29083739 4.68356839 3.69334184 0.66274158 1.51067783 0.78228153 -S 4.30279129 5.85446037 6.89908550 -0.10830355 0.64374792 1.24391618 -S 1.72111651 1.75633811 4.67845356 -0.61250577 -0.95831475 -0.69882562 -S 1.72111651 3.51267626 6.89247577 0.96538730 -1.72313280 0.08173107 -S 4.73307046 2.92723015 3.45615259 0.05266591 1.77143081 -0.89975194 -S 1.29083739 5.26901442 8.12138639 1.17277815 1.15823208 4.49279520 -Li 0.86055828 0.58544600 7.13627508 0.18380820 1.32721662 -0.17472781 -Li 3.44223306 4.09812224 8.61889964 -1.03874130 -1.37912869 -0.98236027 -Li 2.58167479 6.43990651 5.17266161 0.67172571 0.02886467 -0.53722247 -Li 3.87251218 5.26901435 2.22393684 -0.29025693 -0.65152432 1.58122231 -16 -Lattice="3.7768529 -1.7e-07 -1.7e-07 0.0 8.43549136 -3.7e-07 0.0 0.0 10.82646469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.88893566 stress="-0.15267737186669103 -0.10174240181997295 0.006686252084149749 -0.10174240181997295 -0.09837038498371278 -0.010904368346903294 0.006686252084149749 -0.010904368346903294 -0.07235011026569588" free_energy=-37.06746438 pbc="T T T" -Sc 3.33621000 7.35873229 6.46341205 0.45368715 1.45810558 -0.53546536 -Sc 2.20316418 -0.00000010 9.02205377 -0.27550752 1.31694075 -0.35639967 -Sc 2.51790195 7.02957599 3.60882111 0.40736499 1.90232737 0.15343712 -Sc 0.62947550 5.62366091 1.80441054 -0.17265507 -1.74544942 -1.27272371 -S 0.62947550 0.70295756 -0.00000006 38.69969134 41.98973803 -1.04799750 -S 3.46211517 3.51478794 -0.00000031 -0.31515044 0.76690858 0.07899730 -S 2.20316418 4.21774558 9.02205359 0.47290732 0.45852367 0.66820254 -S 0.00000000 3.51478809 7.21764301 1.07423075 0.46205469 7.12679081 -S 2.20316418 2.81183033 5.41323212 -8.75814462 -4.91006795 -0.06271252 -S 0.62947550 2.10887281 3.60882141 -0.18417335 -0.73043632 -1.57701110 -S 3.14737740 2.10887270 1.80441058 -0.65865411 0.95510044 1.69919863 -S 0.00000000 3.51478809 5.41323219 7.55772957 4.64712774 -6.13247167 -Li 2.51790195 7.73253366 0.90220490 -2.64254836 -0.54098479 1.81155112 -Li 1.25895095 6.32661846 8.11984818 -0.31509031 -1.86475091 0.83697998 -Li 1.57368872 5.62366086 5.41323203 -0.87648476 -1.75542853 0.03119435 -Li 0.00000000 0.00000000 0.00000000 -34.46720258 -42.40970892 -1.42157030 -16 -Lattice="4.04096265 0.22079459 -0.45378344 0.48465029 9.11749797 -0.3023415 -1.20781172 -0.21415736 11.34185194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.62197442 stress="0.001004901937213438 -4.618829100317877e-06 -0.0015736061413385966 -4.618829100317877e-06 0.005674772476370415 0.0005637269001897047 -0.0015736061413385966 0.0005637269001897047 -0.0011716183881541758" free_energy=-68.02804575 pbc="T T T" -Sc 3.54485162 8.17335567 5.93303473 0.02147546 0.26040774 -0.16159715 -Sc 1.35018609 0.00465557 8.74430492 -0.24456773 0.68518857 -0.00554795 -Sc 2.54965999 7.22346355 3.18521096 0.06702575 -0.09942950 0.04438466 -Sc 0.51093111 6.06864220 0.99345205 -0.05534443 -0.44858401 0.00154826 -S 1.57104131 1.14063704 -0.65367312 0.30904192 -0.70068290 -0.51762396 -S 4.17263614 4.16888067 -0.59521072 0.12412462 -0.00091249 0.16627582 -S 1.51949597 4.29465791 9.37824801 0.11940570 -0.07850650 0.06690054 -S -0.20779516 3.21562845 7.18679840 0.07509872 -0.19560495 0.22046337 -S 1.78075639 3.78859904 6.25485826 -0.15236778 0.03766006 0.09442633 -S 0.33935468 2.30346483 3.29953562 0.24447803 -0.24301213 0.05149633 -S 2.85425034 2.69056079 1.63002792 -0.07442645 -0.08750342 -0.02730576 -S -0.40505862 3.71590680 5.06238483 -0.17002131 0.15891600 0.10403267 -Li 2.65890424 8.72069815 0.68698698 -0.05725584 0.23547100 0.26210763 -Li 0.88123639 6.41032595 9.02464176 -0.17830628 0.10386372 0.04290215 -Li 1.02652936 5.71466182 5.30546916 0.13250317 -0.14233703 -0.12304547 -Li 0.01273112 -0.21992705 0.21519869 -0.16086354 0.51506584 -0.21941745 -16 -Lattice="4.04096265 0.22079459 -0.45378344 0.48465029 9.11749797 -0.3023415 -1.20781172 -0.21415736 11.34185194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.62197442 stress="0.001004901937213438 -4.618829100317877e-06 -0.0015736061413385966 -4.618829100317877e-06 0.005674772476370415 0.0005637269001897047 -0.0015736061413385966 0.0005637269001897047 -0.0011716183881541758" free_energy=-68.02804575 pbc="T T T" -Sc 3.54485162 8.17335567 5.93303473 0.02147546 0.26040774 -0.16159715 -Sc 1.35018609 0.00465557 8.74430492 -0.24456773 0.68518857 -0.00554795 -Sc 2.54965999 7.22346355 3.18521096 0.06702575 -0.09942950 0.04438466 -Sc 0.51093111 6.06864220 0.99345205 -0.05534443 -0.44858401 0.00154826 -S 1.57104131 1.14063704 -0.65367312 0.30904192 -0.70068290 -0.51762396 -S 4.17263614 4.16888067 -0.59521072 0.12412462 -0.00091249 0.16627582 -S 1.51949597 4.29465791 9.37824801 0.11940570 -0.07850650 0.06690054 -S -0.20779516 3.21562845 7.18679840 0.07509872 -0.19560495 0.22046337 -S 1.78075639 3.78859904 6.25485826 -0.15236778 0.03766006 0.09442633 -S 0.33935468 2.30346483 3.29953562 0.24447803 -0.24301213 0.05149633 -S 2.85425034 2.69056079 1.63002792 -0.07442645 -0.08750342 -0.02730576 -S -0.40505862 3.71590680 5.06238483 -0.17002131 0.15891600 0.10403267 -Li 2.65890424 8.72069815 0.68698698 -0.05725584 0.23547100 0.26210763 -Li 0.88123639 6.41032595 9.02464176 -0.17830628 0.10386372 0.04290215 -Li 1.02652936 5.71466182 5.30546916 0.13250317 -0.14233703 -0.12304547 -Li 0.01273112 -0.21992705 0.21519869 -0.16086354 0.51506584 -0.21941745 -16 -Lattice="6.61472783 2.29282638 3.90365292 0.0 7.00083403 3.90365292 0.0 0.0 8.0156212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.89339273 stress="-0.032962003935390345 0.009630861959710354 0.0023515035178323833 0.009630861959710354 -0.019155169137767013 -0.01090786436596092 0.0023515035178323833 -0.01090786436596092 -0.02729423662927038" free_energy=-72.01022809 pbc="T T T" -Sc 3.20694256 6.51142457 9.16589066 1.55507376 -1.63241762 -0.76818764 -Sc 2.75613662 6.78937267 6.21550304 -1.06075378 -0.21819730 0.26882132 -Sc 4.40981858 6.19577364 11.88455489 -1.51826762 3.17811465 3.17719460 -Sc 1.65368196 1.74001229 4.29839577 2.55986914 -0.69986617 0.10320955 -S 1.10245466 2.13234625 1.62652206 0.91189465 -0.94519508 2.56237060 -S 3.85859121 1.33748205 8.95681516 0.41517117 0.04178286 -0.01634849 -S 0.00000000 3.50041702 7.96354236 2.22918506 0.64209125 -0.99459549 -S 2.75613662 4.45576135 7.58615912 0.75813852 1.37089133 -0.17969964 -S 0.00000000 2.91701420 3.63042736 -2.28022840 2.42811864 -1.25545429 -S 4.40981858 3.27875944 6.91819072 -1.06623450 0.40255172 -1.19310100 -S 4.96104587 4.63663399 10.56597765 -0.42021366 -2.74442233 -3.64708874 -S 6.06350053 2.10175752 3.57834852 0.90946172 -1.09924777 0.53256626 -Li 2.20490925 1.34767826 6.97026952 -0.31529712 0.52133764 1.80554241 -Li 0.00000000 5.25062552 5.59961340 -0.34491430 -0.13213349 -0.55274904 -Li 0.55122730 6.02509719 8.25412749 -1.04372724 -0.49752196 0.62093288 -Li 2.20490925 4.84809528 3.57834848 -1.28915738 -0.61588636 -0.46341328 -16 -Lattice="6.61472783 2.29282638 3.90365292 0.0 7.00083403 3.90365292 0.0 0.0 8.0156212" Properties=species:S:1:pos:R:3 pbc="T T T" -Sc 3.20694256 6.51142457 9.16589066 -Sc 2.75613662 6.78937267 6.21550304 -Sc 4.40981858 6.19577364 11.88455489 -Sc 1.65368196 1.74001229 4.29839577 -S 1.10245466 2.13234625 1.62652206 -S 3.85859121 1.33748205 8.95681516 -S 0.00000000 3.50041702 7.96354236 -S 2.75613662 4.45576135 7.58615912 -S 0.00000000 2.91701420 3.63042736 -S 4.40981858 3.27875944 6.91819072 -S 4.96104587 4.63663399 10.56597765 -S 6.06350053 2.10175752 3.57834852 -Li 2.20490925 1.34767826 6.97026952 -Li 0.00000000 5.25062552 5.59961340 -Li 0.55122730 6.02509719 8.25412749 -Li 2.20490925 4.84809528 3.57834848 -16 -Lattice="6.61472783 2.29282638 3.90365292 0.0 7.00083403 3.90365292 0.0 0.0 8.0156212" Properties=species:S:1:pos:R:3 pbc="T T T" -Sc 3.20694256 6.51142457 9.16589066 -Sc 2.75613662 6.78937267 6.21550304 -Sc 4.40981858 6.19577364 11.88455489 -Sc 1.65368196 1.74001229 4.29839577 -S 1.10245466 2.13234625 1.62652206 -S 3.85859121 1.33748205 8.95681516 -S 0.00000000 3.50041702 7.96354236 -S 2.75613662 4.45576135 7.58615912 -S 0.00000000 2.91701420 3.63042736 -S 4.40981858 3.27875944 6.91819072 -S 4.96104587 4.63663399 10.56597765 -S 6.06350053 2.10175752 3.57834852 -Li 2.20490925 1.34767826 6.97026952 -Li 0.00000000 5.25062552 5.59961340 -Li 0.55122730 6.02509719 8.25412749 -Li 2.20490925 4.84809528 3.57834848 -4 -Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.54574813 stress="-0.7080862165954782 -0.008764495117266412 -0.14645897756442908 -0.008764495117266412 -0.2843696329575102 -0.033739954982621105 -0.14645897756442908 -0.033739954982621105 -0.32863246951955527" free_energy=-12.56800766 pbc="T T T" -Li 0.97962555 0.41888141 0.33930878 0.93374473 -1.10447854 -2.29648412 -S 1.70196189 1.96253300 2.30587701 -8.26057625 9.50574437 -7.92591303 -S 3.09740416 1.55839213 3.04891329 14.27213764 -3.25310908 12.55264435 -Sc 0.00000000 0.89470151 2.05502062 -6.94530611 -5.14815675 -2.33024720 -4 -Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.21027831 stress="-0.14475527439927052 -4.289539561854528e-07 -0.06864100754702512 -4.289539561854528e-07 -0.26854939388340376 2.6657697687957675e-05 -0.06864100754702512 2.6657697687957675e-05 -0.07436544729413642" free_energy=-22.25126892 pbc="T T T" -Li 1.33455168 -0.28170869 -0.50828607 -0.00578581 -0.00319414 0.00487342 -S 1.56210394 2.69944946 1.78614909 0.00575052 0.00167145 0.00139883 -S 3.07620655 1.20838090 4.02694862 -0.00680609 0.00260796 0.00005917 -Sc -0.19387053 1.20838637 2.44430800 0.00684138 -0.00108527 -0.00633142 -4 -Lattice="3.5772269 -2.1e-07 -1.02182348 0.0 2.98233836 -1.3e-07 0.0 0.0 5.1375514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.21027831 stress="-0.14475527439927052 -4.289539561854528e-07 -0.06864100754702512 -4.289539561854528e-07 -0.26854939388340376 2.6657697687957675e-05 -0.06864100754702512 2.6657697687957675e-05 -0.07436544729413642" free_energy=-22.25126892 pbc="T T T" -Li 1.33455168 -0.28170869 -0.50828607 -0.00578581 -0.00319414 0.00487342 -S 1.56210394 2.69944946 1.78614909 0.00575052 0.00167145 0.00139883 -S 3.07620655 1.20838090 4.02694862 -0.00680609 0.00260796 0.00005917 -Sc -0.19387053 1.20838637 2.44430800 0.00684138 -0.00108527 -0.00633142 -4 -Lattice="4.13276872 -1.3e-07 1.24511114 0.0 3.02071525 -1.3e-07 0.0 0.0 4.00863266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.33070553 stress="-0.7876870974685989 -0.19174498478613677 -0.3189726796567671 -0.19174498478613677 -1.5849186221442086 -0.07945624626979952 -0.3189726796567671 -0.07945624626979952 -0.542154698154487" free_energy=-2.34261459 pbc="T T T" -Li 3.77813881 0.74127093 4.29043791 1.94422255 -1.14577975 -3.87147434 -S 3.03845235 0.37827761 1.84756153 -18.89359678 -11.79155003 -12.59369354 -S 1.21903750 1.89017855 2.09365512 6.66186881 0.98328957 7.55183855 -Sc 3.71949185 1.81242927 2.32318991 10.28750542 11.95404021 8.91332932 -4 -Lattice="3.29268324 0.32584409 -0.40139859 0.0 3.04023802 0.37493645 0.0 0.0 5.52175885" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.39998778 stress="-1.1526565500112433 0.5453802431367997 0.11644723018542252 0.5453802431367997 -1.1016288152667568 0.09980384330546338 0.11644723018542252 0.09980384330546338 -0.7461054150903261" free_energy=0.38063369 pbc="T T T" -Li 2.33104292 2.41473929 1.57387524 0.50328775 1.70474274 -8.17730106 -S 1.74430072 0.69297845 3.11322013 1.48184135 -8.65015904 15.08008301 -S 0.88080498 1.78890630 2.45870239 -6.62943316 14.23062929 -26.60750300 -Sc 2.96341492 2.42142629 3.38459366 4.64430406 -7.28521299 19.70472104 -4 -Lattice="2.82655373 -1.63191178 -1.4e-07 0.0 3.26382322 -1.4e-07 0.0 0.0 7.87123785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.45219233 stress="-0.1617117891975172 -0.24749101763325396 -0.06581506033794698 -0.24749101763325396 -0.6190809921160473 -0.1006905235388141 -0.06581506033794698 -0.1006905235388141 -0.059130177771971146" free_energy=-0.5003782 pbc="T T T" -Sc 2.24850930 -1.26581574 0.75960346 -0.01932622 -0.06625453 0.21328996 -Li 0.13750005 0.49561590 3.33837991 18.49931393 42.74315243 10.08780678 -S 2.76666754 0.34866513 4.88210396 0.75986116 -0.28247187 2.90421530 -S 2.54389836 1.14233827 3.14849553 -19.23984886 -42.39442602 -13.20531203 -16 -Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9237944 stress="-0.04988714040783487 -0.0078786974333061 -0.0011287975660866667 -0.0078786974333061 -0.046805612100715537 0.0029868656350824216 -0.0011287975660866667 0.0029868656350824216 -0.010158565921323423" free_energy=-72.05548856 pbc="T T T" -Sc 6.54717195 3.47432421 0.88791828 1.48353663 -0.11081194 1.71920817 -Sc 4.68871871 4.72800605 5.94021928 -0.70744639 1.34947187 -1.66518629 -Sc 5.27480852 1.80234534 2.98983703 2.11701924 1.22960031 1.19873908 -Sc 2.34435932 6.46677472 6.52141848 2.03510007 0.32475239 2.97519167 -S 3.51653902 4.13211474 3.58089983 1.68574534 0.41311563 2.81708675 -S 1.75826951 4.70355348 1.81264319 -1.23749241 0.49677465 -3.16441922 -S 0.58608981 2.93544174 2.96024600 -1.94658241 0.43106542 0.32772400 -S 0.00000000 0.00000000 2.93065497 -0.50803677 0.39818006 -0.20831594 -S 1.75826951 0.60078176 4.70877529 -1.59219131 0.79335135 -0.16107150 -S 4.68871871 0.03912411 6.48689561 0.66556112 0.12531181 -0.61795099 -S 4.10262883 0.03423359 2.37904680 -1.88145459 -1.73486209 -0.66821869 -S 2.93044920 1.78278329 2.97010968 0.56797695 -1.69239555 -1.13492146 -Li 0.00000000 5.86110238 0.04931838 -1.18716057 1.06303277 0.53205437 -Li 3.51653902 2.37378402 5.32449729 -0.10923072 -1.28271593 -0.07356921 -Li 1.75826951 4.11744320 5.91062825 -0.39526033 -0.94830711 -0.54038393 -Li 6.44698822 2.98434687 5.35408832 1.00991615 -0.85556367 -1.33596680 -16 -Lattice="7.03307803 0.05868616 0.05918206 0.0 7.03332288 0.05918206 0.0 0.0 7.03357187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.9237944 stress="-0.04988714040783487 -0.0078786974333061 -0.0011287975660866667 -0.0078786974333061 -0.046805612100715537 0.0029868656350824216 -0.0011287975660866667 0.0029868656350824216 -0.010158565921323423" free_energy=-72.05548856 pbc="T T T" -Sc 6.54717195 3.47432421 0.88791828 1.48353663 -0.11081194 1.71920817 -Sc 4.68871871 4.72800605 5.94021928 -0.70744639 1.34947187 -1.66518629 -Sc 5.27480852 1.80234534 2.98983703 2.11701924 1.22960031 1.19873908 -Sc 2.34435932 6.46677472 6.52141848 2.03510007 0.32475239 2.97519167 -S 3.51653902 4.13211474 3.58089983 1.68574534 0.41311563 2.81708675 -S 1.75826951 4.70355348 1.81264319 -1.23749241 0.49677465 -3.16441922 -S 0.58608981 2.93544174 2.96024600 -1.94658241 0.43106542 0.32772400 -S 0.00000000 0.00000000 2.93065497 -0.50803677 0.39818006 -0.20831594 -S 1.75826951 0.60078176 4.70877529 -1.59219131 0.79335135 -0.16107150 -S 4.68871871 0.03912411 6.48689561 0.66556112 0.12531181 -0.61795099 -S 4.10262883 0.03423359 2.37904680 -1.88145459 -1.73486209 -0.66821869 -S 2.93044920 1.78278329 2.97010968 0.56797695 -1.69239555 -1.13492146 -Li 0.00000000 5.86110238 0.04931838 -1.18716057 1.06303277 0.53205437 -Li 3.51653902 2.37378402 5.32449729 -0.10923072 -1.28271593 -0.07356921 -Li 1.75826951 4.11744320 5.91062825 -0.39526033 -0.94830711 -0.54038393 -Li 6.44698822 2.98434687 5.35408832 1.00991615 -0.85556367 -1.33596680 -16 -Lattice="6.95544592 -3e-07 -3e-07 0.0 6.95544592 -3e-07 0.0 0.0 6.95544592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.60460574 stress="-0.008360055468361507 -9.464950245265744e-05 0.005530270448944501 -9.464950245265744e-05 -0.02858009800263839 0.009040549526161205 0.005530270448944501 0.009040549526161205 -0.016379644010094396" free_energy=-76.69932357 pbc="T T T" -Sc 5.23306815 1.62634739 1.28187114 0.91541426 0.14960903 -1.66705638 -Sc 3.47772296 0.57962032 3.47772279 -1.82001464 0.07948284 0.45981765 -Sc 0.57962047 3.47772294 1.73886131 -0.93285126 2.35522864 -0.81812909 -Sc 4.05734343 5.21658427 5.21658404 -1.45530569 -0.53875645 -0.20810357 -S 1.73886148 5.21658437 4.05734313 0.16672821 0.86756737 -0.20394567 -S 1.73886148 2.31848188 3.47772279 -0.20662656 -0.50641724 -0.14793323 -S 0.57962047 1.73886146 -0.00000010 0.08987105 1.23544347 1.16738233 -S 5.21658444 6.37582522 -0.00000050 -1.32574756 3.42487851 0.31291269 -S 0.57962047 0.57962045 4.63696392 0.40094681 -1.04254081 -0.80337774 -S 0.57962047 5.79620489 0.57962020 1.92260066 -1.81520488 1.18409946 -S 5.21658444 4.05734321 -0.00000040 -0.44599638 -3.40309468 1.09520995 -S 3.47772296 2.89810234 4.63696369 1.07323539 -0.99861941 0.44827143 -Li 5.79620491 5.79620466 3.47772246 1.86966531 0.75999430 -1.28019524 -Li 2.31848195 4.05734333 -0.00000027 0.17461391 -0.08100144 -0.67961696 -Li 2.89810249 0.57962035 6.37582530 -0.89240056 0.27757827 0.43827333 -Li 6.37582545 3.47772268 4.63696354 0.46586705 -0.76414751 0.70239103 -16 -Lattice="7.21299931 0.20920047 -0.13869356 0.2395375 7.3760906 -0.40254293 -0.17058354 -0.38969109 6.52286105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.85638839 stress="7.521283760827176e-05 -5.2510115868493894e-05 -3.882433384213317e-05 -5.2510115868493894e-05 5.703560944134331e-05 9.704755891542217e-05 -3.882433384213317e-05 9.704755891542217e-05 7.980974652853954e-05" free_energy=-87.01521933 pbc="T T T" -Sc 5.81109923 1.76981305 0.60018352 -0.01076768 0.01706240 0.01203932 -Sc 3.15511373 0.32541831 2.92964174 -0.01390640 -0.01223613 -0.00231749 -Sc 0.33683389 4.26115072 1.63730702 0.01143789 0.00790561 0.00818792 -Sc 4.47412152 4.97822858 4.62507778 0.00204152 -0.00323004 0.00943892 -S 2.32429639 5.46635203 3.34266479 0.00438004 -0.01147110 0.00422433 -S 2.30362661 2.57522679 2.26210230 0.00666105 -0.00754482 -0.00889447 -S 0.77444223 2.35443758 -0.02414975 -0.00885511 -0.00005739 0.00653886 -S 4.52299836 7.57478671 -0.78298877 -0.00457578 0.01765971 -0.01013409 -S 1.01905429 -0.04391868 4.04948510 -0.02108216 0.01335446 -0.00190597 -S 1.00129802 6.04488858 0.30382224 -0.02486926 0.01213444 0.00355544 -S 5.15997042 4.15336656 0.33430342 -0.00881292 0.02298674 0.02515031 -S 3.69577804 2.65437948 3.96221284 0.03967683 -0.00992795 -0.01960537 -Li 6.39857795 7.03530522 2.78065308 -0.01327854 0.00344300 -0.00270157 -Li 2.77594153 3.81067592 0.04018160 0.01516887 -0.05269528 -0.02048428 -Li 1.77888853 -0.02878384 6.24627777 -0.00759002 -0.01209726 -0.00255187 -Li 6.96160107 3.17138261 4.46861530 0.03437168 0.01471361 -0.00053998 -16 -Lattice="7.21299931 0.20920047 -0.13869356 0.2395375 7.3760906 -0.40254293 -0.17058354 -0.38969109 6.52286105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.85638839 stress="7.521283760827176e-05 -5.2510115868493894e-05 -3.882433384213317e-05 -5.2510115868493894e-05 5.703560944134331e-05 9.704755891542217e-05 -3.882433384213317e-05 9.704755891542217e-05 7.980974652853954e-05" free_energy=-87.01521933 pbc="T T T" -Sc 5.81109923 1.76981305 0.60018352 -0.01076768 0.01706240 0.01203932 -Sc 3.15511373 0.32541831 2.92964174 -0.01390640 -0.01223613 -0.00231749 -Sc 0.33683389 4.26115072 1.63730702 0.01143789 0.00790561 0.00818792 -Sc 4.47412152 4.97822858 4.62507778 0.00204152 -0.00323004 0.00943892 -S 2.32429639 5.46635203 3.34266479 0.00438004 -0.01147110 0.00422433 -S 2.30362661 2.57522679 2.26210230 0.00666105 -0.00754482 -0.00889447 -S 0.77444223 2.35443758 -0.02414975 -0.00885511 -0.00005739 0.00653886 -S 4.52299836 7.57478671 -0.78298877 -0.00457578 0.01765971 -0.01013409 -S 1.01905429 -0.04391868 4.04948510 -0.02108216 0.01335446 -0.00190597 -S 1.00129802 6.04488858 0.30382224 -0.02486926 0.01213444 0.00355544 -S 5.15997042 4.15336656 0.33430342 -0.00881292 0.02298674 0.02515031 -S 3.69577804 2.65437948 3.96221284 0.03967683 -0.00992795 -0.01960537 -Li 6.39857795 7.03530522 2.78065308 -0.01327854 0.00344300 -0.00270157 -Li 2.77594153 3.81067592 0.04018160 0.01516887 -0.05269528 -0.02048428 -Li 1.77888853 -0.02878384 6.24627777 -0.00759002 -0.01209726 -0.00255187 -Li 6.96160107 3.17138261 4.46861530 0.03437168 0.01471361 -0.00053998 -16 -Lattice="9.04702598 -2.22145935 0.44575061 0.0 4.50090265 0.88998617 0.0 0.0 8.90554385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.91678599 stress="-0.025807578298923085 0.021152359471503283 0.02266191543343734 0.021152359471503283 -0.05227471973606769 -0.0012320398228095279 0.02266191543343734 -0.0012320398228095279 -0.020609969001739663" free_energy=-78.03471396 pbc="T T T" -Sc 4.03277995 0.07737602 9.04887928 0.26633210 3.95486060 2.29883416 -Sc 2.26175650 2.44523694 8.86817699 -1.93838830 -3.31067027 -0.71950383 -Sc 0.00000000 3.75075219 7.42081303 1.09550689 0.80708645 1.99054772 -Sc 0.00000000 0.37507521 3.78480881 1.78953749 -0.20575270 -3.11570164 -S 3.76959419 0.57469280 4.93516340 -0.57740361 -0.03426945 0.02039875 -S 4.52351299 3.01509777 4.74933926 -1.01424697 0.14158034 0.25271880 -S 6.03135068 0.39440321 2.15225199 0.78974832 -1.04340902 -0.59629899 -S 6.78526949 2.45973293 3.37651958 -0.39426274 1.28947690 -1.24959722 -S 7.53918829 1.52446087 6.23384902 -4.51983301 -1.73157306 2.01844734 -S 0.00000000 2.62552653 3.48767318 1.49367326 1.49599472 -0.51468644 -S 1.50783769 0.00483197 8.31187251 0.63389635 2.88515672 1.79649045 -S 4.52351299 2.64002252 9.12794567 2.62603766 -3.24562835 -1.56333237 -Li 6.78526949 -0.54086885 5.00958143 -0.85865190 0.30566216 -0.53999431 -Li 2.26175650 -0.55536484 2.33782362 0.42717392 -0.62465828 0.29442227 -Li 6.78526949 -0.16579364 8.05226152 -0.27267928 -0.41678123 0.31357442 -Li 2.26175650 2.44523694 5.89966232 0.45355983 -0.26707552 -0.68631910 -16 -Lattice="9.04702598 -2.22145935 0.44575061 0.0 4.50090265 0.88998617 0.0 0.0 8.90554385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.80648261 stress="-0.00735035998348279 -0.0004988614611046508 0.004793051415371147 -0.0004988614611046508 -0.018445798613166232 -0.0060770387693825974 0.004793051415371147 -0.0060770387693825974 0.007530938320629875" free_energy=-86.97890477 pbc="T T T" -Sc 4.47158758 0.02897589 9.40174675 0.01803722 -0.01864890 0.03290141 -Sc 2.06175054 2.40305927 8.98620206 0.01664488 -0.00993359 -0.01533657 -Sc 0.90701574 0.53228748 6.43058496 0.00374532 -0.00138809 0.00130020 -Sc 8.67063405 -2.03289550 3.87636966 -0.01665380 0.00826731 0.00697653 -S 3.08677642 0.20710373 4.34841965 -0.00142386 0.00823391 -0.02055696 -S 3.75512039 2.63102877 4.86918643 -0.00499699 -0.00026765 -0.02988674 -S 6.80875611 0.09774326 1.07746341 0.02338104 -0.00199805 0.00896980 -S 6.85305433 -1.68251231 2.39200977 -0.02417277 0.00654017 0.01053616 -S 7.61130304 2.32401965 7.07875673 -0.00123186 0.00643730 0.01181101 -S 0.41753925 2.34402339 4.30766068 -0.01199783 0.01016454 -0.00132579 -S 1.62997571 0.03251174 0.28512400 0.00206143 -0.00633594 -0.02562274 -S 4.46763268 2.49506401 8.84905646 0.01711791 -0.01758013 0.02595256 -Li 5.88127310 -1.22515384 4.62210265 -0.02137084 0.00272607 0.02340204 -Li 2.27438913 3.31406000 3.29180155 -0.02148366 0.00475931 -0.01920872 -Li 7.30778771 -0.06792396 7.63144792 0.02126127 0.00584604 0.00840282 -Li 1.91128484 2.94666508 5.99890935 0.00108254 0.00317768 -0.01831500 +Lattice="6.82222843 -3e-07 -3e-07 0.0 6.82222843 -3e-07 0.0 0.0 3.24117264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.657838821411133 pbc="T T T" +Li 5.44900486 3.49418620 2.06846915 2.65225792 0.67955005 2.99415445 +Li 3.08009123 4.61302570 1.98840563 0.20211020 2.69488788 1.33992612 +Li 0.32045078 5.77181761 2.00457857 0.91836286 -1.13807988 3.06412458 +S 2.72889137 1.36444577 1.29646923 7.14416122 -8.80800629 -18.19137764 +S 4.77555990 0.00000020 1.94470380 -10.65168762 14.29208946 10.72616196 +S 0.00000000 1.36444569 1.29646913 -16.02884293 7.74086380 -10.81054878 +S 1.36444569 3.41111429 1.29646927 -2.17855072 1.48137236 -1.56223559 +S 2.04666853 6.14000570 1.29646941 10.44633579 -17.34702301 -11.25116539 +S 4.77555990 2.04666873 1.29646934 18.38799667 -10.66672230 -15.87279606 +Sc 3.41111422 2.72889149 1.94470386 -12.57645702 25.34306717 23.13704491 +Sc 1.36444569 0.68222292 1.94470369 -4.08903599 2.14243746 28.63328552 +Sc 5.45778274 5.45778298 1.29646952 5.77334595 -16.41442871 -12.20658016 12 -Lattice="6.82222843 -3e-07 -3e-07 0.0 6.82222843 -3e-07 0.0 0.0 3.24117264" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.85412888 stress="-1.212968360610346 0.15224019500310013 0.14985660719485142 0.15224019500310013 -1.2487349248867532 -0.27414239686676123 0.14985660719485142 -0.27414239686676123 -0.412789288336868" free_energy=1.81110869 pbc="T T T" -Li 5.44900486 3.49418620 2.06846915 4.54931742 3.32375934 3.39414869 -Li 3.08009123 4.61302570 1.98840563 0.08240370 1.56395076 1.47526493 -Li 0.32045078 5.77181761 2.00457857 -0.14567882 -2.41014717 2.58406791 -S 2.72889137 1.36444577 1.29646923 8.44049057 -11.18562835 -23.80576929 -S 4.77555990 0.00000020 1.94470380 -13.64898581 22.44821828 14.83500184 -S 0.00000000 1.36444569 1.29646913 -21.80861573 10.95222551 -11.38762616 -S 1.36444569 3.41111429 1.29646927 -3.20346010 3.54931810 -0.74534480 -S 2.04666853 6.14000570 1.29646941 13.12605775 -27.96710807 -14.00123766 -S 4.77555990 2.04666873 1.29646934 27.83230602 -13.49986298 -15.90439897 -Sc 3.41111422 2.72889149 1.94470386 -12.31466263 36.17450467 24.61261877 -Sc 1.36444569 0.68222292 1.94470369 -13.85982276 2.73259630 34.37602272 -Sc 5.45778274 5.45778298 1.29646952 10.95065039 -25.68182640 -15.43274797 +Lattice="6.82222843 -3e-07 -3e-07 0.0 6.82222843 -3e-07 0.0 0.0 3.24117264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.35948371887207 pbc="T T T" +Li 6.43243093 2.95094296 2.44964607 0.11585861 0.07805854 0.00074093 +Li 3.01074021 6.01619695 2.44939098 -0.12173153 -0.05885544 0.00173528 +Li 0.51407824 4.90900499 2.44980493 -0.11109999 -0.21155286 0.00052981 +S 3.11482927 1.05673576 0.82946092 0.09459071 -0.26225877 -0.00036478 +S 5.21050623 6.51134853 2.44986342 0.03321218 0.59068465 0.00037928 +S 6.36452110 1.28888397 0.82943927 0.50678009 -0.62409055 -0.00016659 +S 1.28603747 3.37834740 0.82950394 -0.24080318 -0.66136777 -0.00158471 +S 1.31748037 5.98258002 0.82921668 0.27004230 0.97270131 -0.00086915 +S 4.93100840 2.75598993 0.82884251 -0.82831293 -0.22717047 0.00178315 +Sc 3.11238227 3.05894505 2.44993371 0.77729589 0.31619126 -0.00130096 +Sc 1.24302019 1.00558802 2.45000035 -0.97735357 -0.86432230 -0.00027111 +Sc 5.05920865 4.98227170 0.82927717 0.48152116 0.95198256 -0.00061113 +16 +Lattice="7.61910927 -0.48167114 1.88520465 0.0 10.43270452 2.58795262 0.0 0.0 4.33243043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.13217163085938 pbc="T T T" +Sc 1.94516088 2.75085507 1.28556234 -1.77587581 -0.44065747 -2.41027021 +Sc 6.98418352 1.29725224 4.32564493 2.72582102 -1.02642548 4.50597286 +Sc 3.80955464 4.97551669 6.20797321 2.71101904 0.36946172 0.05374116 +Sc 2.53970306 7.66397134 5.81868883 -1.33113539 1.16175640 -0.63490808 +S 5.07940621 7.50341430 5.36398279 -3.18246317 -0.76058936 1.64436865 +S 0.00000000 7.82452839 1.94096446 2.03315926 -0.54501456 0.83230376 +S 1.26985157 8.61364187 3.55393556 0.35980606 -0.38490260 -0.90381849 +S 5.71433195 -0.36125335 1.41390349 -0.53335905 -0.13603580 -0.51762491 +S 5.07940621 0.54827791 3.63868103 -3.01895165 -2.71050453 0.26852059 +S 3.17462889 2.40747982 3.23766946 -1.15442085 1.21128249 0.35588583 +S 5.07940621 4.89523817 3.99492288 -0.11686591 -0.76525366 0.15943390 +S 6.98418352 2.16664425 2.37509242 1.82383478 3.52176118 -3.86127687 +Li 3.80955464 8.45308483 3.46026535 1.77476752 0.82047379 0.51720285 +Li 0.63492575 5.17621300 2.17314844 -1.32943094 0.74951184 0.05146512 +Li 4.44448038 2.32720130 5.35704954 1.57225406 -0.80343252 -0.03692755 +Li 2.53970306 5.92518722 3.94321992 -0.55815834 -0.26143113 -0.02406945 +16 +Lattice="7.61910927 -0.48167114 1.88520465 0.0 10.43270452 2.58795262 0.0 0.0 4.33243043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.13217163085938 pbc="T T T" +Sc 1.94516088 2.75085507 1.28556234 -1.77587581 -0.44065747 -2.41027021 +Sc 6.98418352 1.29725224 4.32564493 2.72582102 -1.02642548 4.50597286 +Sc 3.80955464 4.97551669 6.20797321 2.71101904 0.36946172 0.05374116 +Sc 2.53970306 7.66397134 5.81868883 -1.33113539 1.16175640 -0.63490808 +S 5.07940621 7.50341430 5.36398279 -3.18246317 -0.76058936 1.64436865 +S 0.00000000 7.82452839 1.94096446 2.03315926 -0.54501456 0.83230376 +S 1.26985157 8.61364187 3.55393556 0.35980606 -0.38490260 -0.90381849 +S 5.71433195 -0.36125335 1.41390349 -0.53335905 -0.13603580 -0.51762491 +S 5.07940621 0.54827791 3.63868103 -3.01895165 -2.71050453 0.26852059 +S 3.17462889 2.40747982 3.23766946 -1.15442085 1.21128249 0.35588583 +S 5.07940621 4.89523817 3.99492288 -0.11686591 -0.76525366 0.15943390 +S 6.98418352 2.16664425 2.37509242 1.82383478 3.52176118 -3.86127687 +Li 3.80955464 8.45308483 3.46026535 1.77476752 0.82047379 0.51720285 +Li 0.63492575 5.17621300 2.17314844 -1.32943094 0.74951184 0.05146512 +Li 4.44448038 2.32720130 5.35704954 1.57225406 -0.80343252 -0.03692755 +Li 2.53970306 5.92518722 3.94321992 -0.55815834 -0.26143113 -0.02406945 +16 +Lattice="6.49027109 -3.8e-07 -1.90763526 0.0 7.67965823 -3.4e-07 0.0 0.0 7.71158319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.37688446044922 pbc="T T T" +Sc 4.55509844 4.22438950 1.00849289 -1.78068519 -1.19213998 0.15492600 +Sc 0.54085590 2.55988602 3.05418998 1.11789715 -0.79042631 -2.48165369 +Sc 4.32684741 7.03968648 0.01350673 -1.48580050 2.54172111 0.38456574 +Sc 5.40855922 3.19985730 3.55135930 -0.80951095 0.57034439 0.25314391 +S 0.00000000 0.63997149 1.28526386 -1.02967644 0.72151870 1.29726684 +S 2.16342368 -0.00000013 -0.63587841 0.64918590 1.34169328 -0.56771290 +S 1.08171187 5.11977212 6.10837986 -2.08429718 -1.10834837 0.05363458 +S 0.00000000 7.03968674 5.78368708 0.29779783 -1.06913626 0.16519079 +S 4.32684741 0.63997124 3.86929861 0.99710739 0.66734254 0.03120205 +S 2.16342368 6.39971504 3.86254480 0.52925670 -0.77068007 -2.12848306 +S 2.70427964 5.75974351 1.77567942 -0.43847930 0.34559774 1.42182553 +S 3.24513555 2.55988586 2.90197385 -1.81394267 0.12200402 -0.71806067 +Li 0.00000000 3.19985762 -0.00000014 1.10725236 -0.61820549 1.62798834 +Li 0.00000000 5.75974367 1.92789554 3.16001034 0.27677748 -0.17706521 +Li 1.08171187 1.91991449 5.46574809 2.05747437 -1.80617964 1.51713073 +Li 4.86770332 5.11977189 5.63822461 -0.47359052 0.76811743 -0.83389884 +16 +Lattice="6.65877467 -0.34274887 -1.08488647 -0.29001123 7.97241502 0.10213323 1.23179346 0.27160987 7.82347094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.86314392089844 pbc="T T T" +Sc 4.04906927 4.07612771 1.56947347 0.60325825 -0.68868619 -0.30700409 +Sc 1.47829551 2.49540912 2.91679651 0.40457413 -0.21047464 0.29891172 +Sc 4.19425208 7.49793757 0.46485976 0.14725599 -0.01528218 0.25446159 +Sc 6.10870748 3.01433628 4.02353090 -0.25728795 0.60717237 -0.25732112 +S -0.10915265 1.23129774 1.67162940 -0.22491609 -0.30998683 0.01363337 +S 2.46688769 -0.37414788 -0.63154742 -0.23185816 0.19921631 0.23386070 +S 1.14503830 4.49556458 6.25110261 0.07042056 -0.36694667 0.11537248 +S 0.30710963 7.73247491 5.87288986 0.22253129 0.62729228 -0.31111953 +S 5.77405771 0.82646625 4.78494969 0.10968271 -0.89230973 0.73682535 +S 3.15948591 6.86537878 4.22258002 -0.04916647 -0.13010728 -0.68351340 +S 3.04332444 6.12820326 2.31767808 -0.34791610 0.85492516 0.17306419 +S 3.65477322 3.10296024 3.77892128 -0.00912534 -0.04913763 -0.03497196 +Li -0.05978537 3.23448224 0.41331826 -0.22275205 -0.00241317 -0.06755242 +Li 0.60769992 6.31273155 2.37750518 0.14488110 0.33369300 0.02602245 +Li 2.33392736 1.33232477 6.04504507 -0.06387538 -0.10039274 -0.19384970 +Li 5.94570172 5.60083536 5.78519235 -0.29570624 0.14343780 0.00318036 +16 +Lattice="6.65877467 -0.34274887 -1.08488647 -0.29001123 7.97241502 0.10213323 1.23179346 0.27160987 7.82347094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.86314392089844 pbc="T T T" +Sc 4.04906927 4.07612771 1.56947347 0.60325825 -0.68868619 -0.30700409 +Sc 1.47829551 2.49540912 2.91679651 0.40457413 -0.21047464 0.29891172 +Sc 4.19425208 7.49793757 0.46485976 0.14725599 -0.01528218 0.25446159 +Sc 6.10870748 3.01433628 4.02353090 -0.25728795 0.60717237 -0.25732112 +S -0.10915265 1.23129774 1.67162940 -0.22491609 -0.30998683 0.01363337 +S 2.46688769 -0.37414788 -0.63154742 -0.23185816 0.19921631 0.23386070 +S 1.14503830 4.49556458 6.25110261 0.07042056 -0.36694667 0.11537248 +S 0.30710963 7.73247491 5.87288986 0.22253129 0.62729228 -0.31111953 +S 5.77405771 0.82646625 4.78494969 0.10968271 -0.89230973 0.73682535 +S 3.15948591 6.86537878 4.22258002 -0.04916647 -0.13010728 -0.68351340 +S 3.04332444 6.12820326 2.31767808 -0.34791610 0.85492516 0.17306419 +S 3.65477322 3.10296024 3.77892128 -0.00912534 -0.04913763 -0.03497196 +Li -0.05978537 3.23448224 0.41331826 -0.22275205 -0.00241317 -0.06755242 +Li 0.60769992 6.31273155 2.37750518 0.14488110 0.33369300 0.02602245 +Li 2.33392736 1.33232477 6.04504507 -0.06387538 -0.10039274 -0.19384970 +Li 5.94570172 5.60083536 5.78519235 -0.29570624 0.14343780 0.00318036 +16 +Lattice="7.15674923 -3.1e-07 -3.1e-07 0.0 7.15674923 -3.1e-07 0.0 0.0 7.15674923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.27710723876953 pbc="T T T" +Sc 6.38358221 6.19596625 1.56709480 0.14258498 -1.55690372 -0.69424379 +Sc 0.59639575 0.59639572 6.56035343 0.65389991 3.18241668 -0.30648172 +Sc 4.17477036 5.96395749 3.57837418 1.00392842 2.65499973 -1.21794319 +Sc 5.96395767 1.19279130 3.57837431 -0.44062278 0.69361705 0.48517293 +S 4.17477036 4.77116600 1.19279117 -0.59333944 2.39278293 1.49434161 +S 2.38558305 4.77116607 3.57837431 -1.91235471 0.17370987 0.39141646 +S 2.38558305 2.38558295 5.36756172 -0.65444922 -1.92259753 0.13597822 +S 2.38558305 2.38558295 1.19279136 -0.03733891 -1.13167882 -0.53082526 +S 4.17477036 2.98197869 -0.00000031 -1.43294644 -2.28835702 -0.90622926 +S 5.96395767 4.17477010 -0.00000044 2.17642283 0.02326500 -0.79930115 +S 0.59639575 5.36756190 6.56035323 1.30425525 0.57684106 0.10757247 +S 0.59639575 1.19279154 1.78918723 -0.52546418 -0.25211549 0.86308193 +Li 4.77116618 3.57837441 4.17477000 -0.61066699 -0.85538298 0.66707474 +Li 1.19279156 -0.00000005 4.17477031 1.51019740 -0.92072743 -1.29705167 +Li 2.38558305 6.56035338 1.19279117 0.27244544 -0.20249358 0.45462209 +Li 3.57837461 5.36756177 5.96395728 -0.85655189 -0.56737494 1.15281498 +16 +Lattice="7.57570986 -0.15563797 -0.25067041 -0.21136834 6.99819822 -0.39597109 -0.27270551 -0.37049374 7.77383042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.45038604736328 pbc="T T T" +Sc 6.40960494 5.53635553 0.57177280 0.13456064 -0.34353274 -0.52843404 +Sc 0.76124034 0.69456776 7.06980554 0.05730594 0.43753788 -0.22167361 +Sc 4.88654341 5.95091543 3.53423991 -0.16719399 0.04305207 0.55544096 +Sc 7.20359657 1.53524629 3.26968961 -0.24796548 0.40738517 0.24978848 +S 4.09868418 5.65150131 1.32409295 -0.02506357 0.17310973 -0.02763525 +S 3.16560075 4.73444546 4.53675312 0.00731292 0.00260715 -0.37735251 +S 1.52004096 0.85411978 4.67001298 0.23239735 -0.11854463 -0.39859325 +S 3.05957517 1.65074628 0.51063401 0.01236299 -0.16631427 0.50563693 +S 3.81602164 3.07201406 -0.88259543 0.03111067 -0.29089481 0.20075318 +S 5.86036811 3.55711375 -0.92203488 -0.21874401 -0.36856014 -0.07847401 +S 0.54704232 5.27225700 7.03136105 0.36211330 0.08605020 0.00140402 +S -0.56100161 1.17221919 1.19339189 -0.24516046 -0.02206407 0.22232319 +Li 4.35679187 2.66857804 4.67313567 -0.00597973 0.00239871 -0.16665593 +Li 1.11007036 -1.56685347 4.88952240 -0.02528005 -0.04225631 0.04795349 +Li 1.94518494 6.62749644 1.49024081 0.04743536 0.15760525 -0.02732286 +Li 2.93641277 5.06436744 6.87159385 0.05078820 0.04242077 0.04284107 +16 +Lattice="7.57570986 -0.15563797 -0.25067041 -0.21136834 6.99819822 -0.39597109 -0.27270551 -0.37049374 7.77383042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.45038604736328 pbc="T T T" +Sc 6.40960494 5.53635553 0.57177280 0.13456064 -0.34353274 -0.52843404 +Sc 0.76124034 0.69456776 7.06980554 0.05730594 0.43753788 -0.22167361 +Sc 4.88654341 5.95091543 3.53423991 -0.16719399 0.04305207 0.55544096 +Sc 7.20359657 1.53524629 3.26968961 -0.24796548 0.40738517 0.24978848 +S 4.09868418 5.65150131 1.32409295 -0.02506357 0.17310973 -0.02763525 +S 3.16560075 4.73444546 4.53675312 0.00731292 0.00260715 -0.37735251 +S 1.52004096 0.85411978 4.67001298 0.23239735 -0.11854463 -0.39859325 +S 3.05957517 1.65074628 0.51063401 0.01236299 -0.16631427 0.50563693 +S 3.81602164 3.07201406 -0.88259543 0.03111067 -0.29089481 0.20075318 +S 5.86036811 3.55711375 -0.92203488 -0.21874401 -0.36856014 -0.07847401 +S 0.54704232 5.27225700 7.03136105 0.36211330 0.08605020 0.00140402 +S -0.56100161 1.17221919 1.19339189 -0.24516046 -0.02206407 0.22232319 +Li 4.35679187 2.66857804 4.67313567 -0.00597973 0.00239871 -0.16665593 +Li 1.11007036 -1.56685347 4.88952240 -0.02528005 -0.04225631 0.04795349 +Li 1.94518494 6.62749644 1.49024081 0.04743536 0.15760525 -0.02732286 +Li 2.93641277 5.06436744 6.87159385 0.05078820 0.04242077 0.04284107 +16 +Lattice="6.50129268 -2.8e-07 -2.8e-07 0.0 6.50129268 -2.8e-07 0.0 0.0 7.51176557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.10906219482422 pbc="T T T" +Sc 4.00096222 3.54159553 5.53538585 -0.19068804 -0.51291263 -0.59612674 +Sc 1.62532317 3.25064627 3.75588257 0.68575335 -2.47906208 -2.08038402 +Sc 4.33419514 2.16709735 0.62598016 -1.09406364 -0.55405343 0.42853463 +Sc 5.95951831 5.41774362 4.38186273 0.35064217 0.69495285 -0.68262959 +S 0.00000000 1.08354880 0.62598039 -1.40901351 1.12832129 -0.56791854 +S 4.87596951 -0.00000021 1.87794118 0.34266341 -0.23853907 1.10789979 +S 2.16709754 1.62532308 1.87794123 0.53924680 1.07691538 1.25348735 +S 1.08354880 -0.00000005 6.25980457 -1.39031708 1.02343893 -1.59660625 +S 2.70887197 4.33419503 -0.00000030 1.85392022 -2.02056861 1.59354436 +S 1.62532317 4.33419507 5.63382392 -1.15422165 0.59824061 0.86819577 +S 0.54177437 4.87596949 2.50392160 0.81590754 -0.99556351 -1.48681474 +S 2.70887197 -0.00000012 0.62598032 1.08288598 0.95506334 0.02640262 +Li 3.79242071 4.33419498 2.50392148 0.28106883 0.80488181 -0.74425429 +Li 5.41774388 1.08354857 5.63382390 0.26181707 0.82272357 0.36793795 +Li 5.95951831 2.16709728 3.12990200 -0.97766352 -0.71581322 -0.60094631 +Li 5.41774388 5.41774364 6.88578466 0.00206168 0.41197547 2.70967793 +16 +Lattice="6.50129268 -2.8e-07 -2.8e-07 0.0 6.50129268 -2.8e-07 0.0 0.0 7.51176557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.10906219482422 pbc="T T T" +Sc 4.00096222 3.54159553 5.53538585 -0.19068804 -0.51291263 -0.59612674 +Sc 1.62532317 3.25064627 3.75588257 0.68575335 -2.47906208 -2.08038402 +Sc 4.33419514 2.16709735 0.62598016 -1.09406364 -0.55405343 0.42853463 +Sc 5.95951831 5.41774362 4.38186273 0.35064217 0.69495285 -0.68262959 +S 0.00000000 1.08354880 0.62598039 -1.40901351 1.12832129 -0.56791854 +S 4.87596951 -0.00000021 1.87794118 0.34266341 -0.23853907 1.10789979 +S 2.16709754 1.62532308 1.87794123 0.53924680 1.07691538 1.25348735 +S 1.08354880 -0.00000005 6.25980457 -1.39031708 1.02343893 -1.59660625 +S 2.70887197 4.33419503 -0.00000030 1.85392022 -2.02056861 1.59354436 +S 1.62532317 4.33419507 5.63382392 -1.15422165 0.59824061 0.86819577 +S 0.54177437 4.87596949 2.50392160 0.81590754 -0.99556351 -1.48681474 +S 2.70887197 -0.00000012 0.62598032 1.08288598 0.95506334 0.02640262 +Li 3.79242071 4.33419498 2.50392148 0.28106883 0.80488181 -0.74425429 +Li 5.41774388 1.08354857 5.63382390 0.26181707 0.82272357 0.36793795 +Li 5.95951831 2.16709728 3.12990200 -0.97766352 -0.71581322 -0.60094631 +Li 5.41774388 5.41774364 6.88578466 0.00206168 0.41197547 2.70967793 +4 +Lattice="3.86233523 -0.10084307 1.71875604 0.0 3.02205461 -0.11154078 0.0 0.0 4.29844039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.811256408691406 pbc="T T T" +Li 3.82881545 1.64381338 2.14449827 10.27680779 -1.53244996 3.09490371 +S 0.56725693 0.45981817 2.52528262 -5.04796314 -2.56522679 -1.11892152 +S 2.07381725 1.44702017 2.26223091 -12.99736214 11.03651047 6.24993467 +Sc 3.08986818 0.08067446 1.80484889 7.76851463 -6.93883324 -8.22591782 +4 +Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.968931198120117 pbc="T T T" +Li 1.01861371 3.04362042 0.08823065 1.92187655 0.91702318 -2.80101085 +S 3.50834747 2.22418273 1.70245819 -7.71613216 -2.10030890 2.73373413 +S 0.18418742 3.76974275 1.63250991 -3.72951818 3.82746744 1.41080368 +Sc 1.51996496 1.51996500 1.27916346 9.52377605 -2.64418125 -1.34352708 +4 +Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.50014877319336 pbc="T T T" +Li 1.31994718 3.32604236 -0.81958932 -0.45231166 -0.23912579 0.00315464 +S 3.70645609 1.97834351 2.37344297 1.41925430 -1.89209008 0.00991799 +S -0.62579678 3.89326654 2.37267104 -2.36917925 1.97519159 -0.01710950 +Sc 1.83050706 1.35985849 0.77583756 1.40223575 0.15602410 0.00403708 +4 +Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.50014877319336 pbc="T T T" +Li 1.31994718 3.32604236 -0.81958932 -0.45231166 -0.23912579 0.00315464 +S 3.70645609 1.97834351 2.37344297 1.41925430 -1.89209008 0.00991799 +S -0.62579678 3.89326654 2.37267104 -2.36917925 1.97519159 -0.01710950 +Sc 1.83050706 1.35985849 0.77583756 1.40223575 0.15602410 0.00403708 +16 +Lattice="6.97890238 -3.1e-07 -3.1e-07 0.0 6.97890238 -3.1e-07 0.0 0.0 7.43207669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.25816345214844 pbc="T T T" +Sc 1.34036227 1.89767279 0.53071122 -3.20796895 0.58215171 -2.50778127 +Sc 4.07102637 2.90787583 1.23867916 -2.37417698 -2.14978051 0.56405091 +Sc 1.74472560 4.07102629 2.47735861 -1.94891787 1.01665461 2.43263698 +Sc 4.07102637 5.23417660 3.09669823 4.07368851 0.63187420 -1.50022471 +S 2.32630077 5.81575186 4.33537768 -3.43215585 0.40862584 1.23287916 +S 5.23417678 5.81575173 4.95471733 1.46247637 0.55174315 0.18278337 +S 0.58157518 0.58157515 5.57405747 -0.57039106 1.12139976 0.47918093 +S 2.90787601 0.58157505 -0.00000015 2.94760108 -1.04016590 0.71457529 +S 4.65260161 1.74472539 4.95471753 0.30632496 -0.14908975 -1.33837485 +S 5.81575196 2.90787576 -0.00000039 3.70112252 -1.56695521 -1.41143286 +S 0.58157518 4.65260158 4.95471759 0.75924629 -0.27926663 -1.07089341 +S 5.23417678 5.23417655 0.61933923 -0.64721793 0.63405055 1.71785903 +Li 6.39732720 2.90787573 2.47735846 -0.92665970 0.45040673 1.19934905 +Li 5.81575196 0.58157492 1.23867919 -0.64241016 -0.94145095 -0.49893910 +Li 2.32630077 4.65260151 -0.00000031 0.10605378 1.98182130 -2.11889648 +Li 1.16315042 1.16315037 3.09669854 0.39338639 -1.25201929 1.92322826 +16 +Lattice="6.97890238 -3.1e-07 -3.1e-07 0.0 6.97890238 -3.1e-07 0.0 0.0 7.43207669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.25816345214844 pbc="T T T" +Sc 1.34036227 1.89767279 0.53071122 -3.20796895 0.58215171 -2.50778127 +Sc 4.07102637 2.90787583 1.23867916 -2.37417698 -2.14978051 0.56405091 +Sc 1.74472560 4.07102629 2.47735861 -1.94891787 1.01665461 2.43263698 +Sc 4.07102637 5.23417660 3.09669823 4.07368851 0.63187420 -1.50022471 +S 2.32630077 5.81575186 4.33537768 -3.43215585 0.40862584 1.23287916 +S 5.23417678 5.81575173 4.95471733 1.46247637 0.55174315 0.18278337 +S 0.58157518 0.58157515 5.57405747 -0.57039106 1.12139976 0.47918093 +S 2.90787601 0.58157505 -0.00000015 2.94760108 -1.04016590 0.71457529 +S 4.65260161 1.74472539 4.95471753 0.30632496 -0.14908975 -1.33837485 +S 5.81575196 2.90787576 -0.00000039 3.70112252 -1.56695521 -1.41143286 +S 0.58157518 4.65260158 4.95471759 0.75924629 -0.27926663 -1.07089341 +S 5.23417678 5.23417655 0.61933923 -0.64721793 0.63405055 1.71785903 +Li 6.39732720 2.90787573 2.47735846 -0.92665970 0.45040673 1.19934905 +Li 5.81575196 0.58157492 1.23867919 -0.64241016 -0.94145095 -0.49893910 +Li 2.32630077 4.65260151 -0.00000031 0.10605378 1.98182130 -2.11889648 +Li 1.16315042 1.16315037 3.09669854 0.39338639 -1.25201929 1.92322826 +4 +Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.653497695922852 pbc="T T T" +Li 3.55137149 2.72741691 1.88009062 -2.75959754 0.24552315 2.02525592 +S 1.24206055 2.27199341 1.47801684 2.12643933 10.04148102 -3.31875277 +S 0.37329820 0.97141578 2.02541006 -1.48242140 -4.71511030 5.78946877 +Sc 2.45970881 0.71451245 1.41459163 2.11557961 -5.57189178 -4.49597168 +4 +Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.463603973388672 pbc="T T T" +Li 3.40163848 2.56468712 2.24645912 0.12107115 -0.00261328 0.08178771 +S 1.37770492 2.56437697 1.14773878 -0.65698647 -0.00008207 0.48111385 +S 0.24734016 0.77828821 2.76681049 0.54866481 0.00003172 -1.15729237 +Sc 2.59975549 0.77798626 0.63710074 -0.01274954 0.00266337 0.59439117 +4 +Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.463603973388672 pbc="T T T" +Li 3.40163848 2.56468712 2.24645912 0.12107115 -0.00261328 0.08178771 +S 1.37770492 2.56437697 1.14773878 -0.65698647 -0.00008207 0.48111385 +S 0.24734016 0.77828821 2.76681049 0.54866481 0.00003172 -1.15729237 +Sc 2.59975549 0.77798626 0.63710074 -0.01274954 0.00266337 0.59439117 +4 +Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.39266014099121 pbc="T T T" +Li 0.54788159 1.17797423 0.85194135 0.79768002 1.18859482 -2.17554927 +S 1.86758813 -1.68573775 1.84783289 -0.15319431 -0.44954407 -0.20160425 +S 0.51996216 3.29367149 1.98954391 1.17040277 -0.19146883 2.20612669 +Sc 0.00000000 0.00000000 2.44574541 -1.81488800 -0.54758179 0.17102641 +4 +Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60080337524414 pbc="T T T" +Li 0.75928919 1.22065360 0.70582639 0.00110358 0.42472500 -0.41886654 +S 1.84197083 -1.78513598 1.79724534 -0.09425843 -0.11272833 0.24973798 +S 0.69296657 3.53653469 2.24497452 -0.11807990 0.55903572 -0.84681475 +Sc -0.35879471 -0.18614431 2.38701729 0.21123481 -0.87103242 1.01594329 +4 +Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60080337524414 pbc="T T T" +Li 0.75928919 1.22065360 0.70582639 0.00110358 0.42472500 -0.41886654 +S 1.84197083 -1.78513598 1.79724534 -0.09425843 -0.11272833 0.24973798 +S 0.69296657 3.53653469 2.24497452 -0.11807990 0.55903572 -0.84681475 +Sc -0.35879471 -0.18614431 2.38701729 0.21123481 -0.87103242 1.01594329 +4 +Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.692449569702148 pbc="T T T" +Li 2.22306573 3.28857936 1.27084280 0.35277307 2.60616660 -2.83340812 +S 0.45124680 1.08584687 1.62811586 -1.52645767 -13.68044758 -1.04677534 +S 0.20838319 4.96092604 1.45268183 -1.34681392 -6.02805233 -1.45145059 +Sc 0.64278870 2.79584492 1.78436861 2.52049875 17.10233688 5.33163357 +4 +Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.004106521606445 pbc="T T T" +Li 2.27677115 3.42160258 0.49786413 0.35178918 -0.31471208 0.45817995 +S 0.34794281 0.97108085 1.88926143 -0.44506580 0.49022868 -0.28301078 +S -0.02842923 4.78893070 1.36699484 -0.06905782 -0.26559520 -0.12280151 +Sc 0.92919970 2.94958300 2.38188869 0.16233495 0.09007892 -0.05236679 +4 +Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.004106521606445 pbc="T T T" +Li 2.27677115 3.42160258 0.49786413 0.35178918 -0.31471208 0.45817995 +S 0.34794281 0.97108085 1.88926143 -0.44506580 0.49022868 -0.28301078 +S -0.02842923 4.78893070 1.36699484 -0.06905782 -0.26559520 -0.12280151 +Sc 0.92919970 2.94958300 2.38188869 0.16233495 0.09007892 -0.05236679 +4 +Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.606708526611328 pbc="T T T" +Li 3.94066983 0.57778200 0.01917069 0.58248723 -0.67720509 -0.33752167 +S 2.38951486 0.19916707 1.27253857 -1.26445210 -2.34132147 0.23394725 +S 3.96401899 2.24006049 1.64121122 -0.84403348 0.44674304 1.03380406 +Sc 0.99901452 1.76759422 1.17834042 1.52599847 2.57178283 -0.93022978 +4 +Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.464929580688477 pbc="T T T" +Li 3.87466638 0.69007090 -0.07723864 0.11724817 -0.00725304 0.00534799 +S 2.31783008 -0.02992377 1.39601836 0.84564978 0.58563638 -0.00022164 +S 4.03033343 2.41765089 1.39671161 -0.73891282 -0.63154137 -0.00221395 +Sc 1.07038837 1.70680574 1.39576957 -0.22398606 0.05315710 -0.00291264 +4 +Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.464929580688477 pbc="T T T" +Li 3.87466638 0.69007090 -0.07723864 0.11724817 -0.00725304 0.00534799 +S 2.31783008 -0.02992377 1.39601836 0.84564978 0.58563638 -0.00022164 +S 4.03033343 2.41765089 1.39671161 -0.73891282 -0.63154137 -0.00221395 +Sc 1.07038837 1.70680574 1.39576957 -0.22398606 0.05315710 -0.00291264 +4 +Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.639694213867188 pbc="T T T" +Sc 0.34029022 0.62687035 2.21322806 4.45814705 2.19693375 -5.46366215 +Li 1.88581401 -0.55660781 3.35155896 -1.72073090 0.56902748 7.80312252 +S 2.85101019 0.97845294 3.07524406 2.21823549 -5.81079102 6.56154633 +S 1.68455284 2.13966965 2.16499029 -4.95565462 3.04482746 -8.90100479 +4 +Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.007186889648438 pbc="T T T" +Sc 0.56727138 0.79688999 2.08116802 0.00002615 -0.00026475 0.24577813 +Li 1.69060597 -1.14748550 4.20263887 -0.00003269 -0.00051111 -0.01765519 +S 2.81353368 0.79716438 3.52288922 -0.00007550 0.00050036 -0.24180871 +S 1.69025623 2.74181625 0.99832520 0.00008205 0.00027549 0.01368592 +4 +Lattice="3.25107179 -1.87700548 5.398e-05 5.3e-07 3.7540115 -0.00026784 -9.307e-05 -0.0002824 6.32869321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.37410545349121 pbc="T T T" +Sc 0.54743163 0.76895173 2.43503485 0.00000741 0.00002486 0.15423085 +Li 1.63121225 2.64622611 5.10447419 -0.00003421 -0.00010535 0.05729207 +S 2.71486196 0.76909457 3.95715535 -0.00001708 -0.00004294 -0.02283284 +S 1.63108760 2.64585648 1.13677211 0.00004391 0.00012344 -0.18869007 +4 +Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.007186889648438 pbc="T T T" +Sc 0.56727138 0.79688999 2.08116802 0.00002586 -0.00026589 0.24577813 +Li 1.69060597 2.74282277 4.20263870 -0.00003209 -0.00051155 -0.01765540 +S 2.81353368 0.79716438 3.52288922 -0.00007610 0.00050110 -0.24180859 +S 1.69025623 2.74181625 0.99832520 0.00008238 0.00027630 0.01368595 +4 +Lattice="3.2212699 -1.8597999 4.57e-05 -1.95e-06 3.71959607 -0.00025941 -9.663e-05 -0.00025423 6.4731846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.38316535949707 pbc="T T T" +Sc 0.54240857 0.76192872 2.49361969 -0.00000256 -0.00001767 0.11328084 +Li 1.61626285 2.62195354 5.24007567 -0.00007505 -0.00013616 0.06001667 +S 2.68996766 0.76204891 4.03322985 0.00002323 0.00000886 -0.00907341 +S 1.61612898 2.62162830 1.15496925 0.00005439 0.00014495 -0.16422418 +4 +Lattice="6.24888189 1.86385346 0.70384455 0.0 3.45579116 -1.03456727 0.0 0.0 3.30889702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.01559066772461 pbc="T T T" +Sc 2.33450298 2.80174703 1.78895768 -2.39904523 4.01537132 0.78063250 +Li 5.60020608 2.90827574 1.27050112 -0.11519150 0.47415292 0.05583522 +S 3.80281581 1.25960464 1.65955175 0.32316005 -4.37675238 -0.52076197 +S 0.00000000 3.11021204 1.26200023 2.19107580 -0.11277236 -0.31570601 +4 +Lattice="6.24888189 1.86385346 0.70384455 0.0 3.45579116 -1.03456727 0.0 0.0 3.30889702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.758159637451172 pbc="T T T" +Sc 2.24073357 3.34501079 2.43332567 0.22169502 0.25354481 0.18100575 +Li 5.45503112 2.61356986 0.91283209 -0.05990745 0.02678212 -0.02694901 +S 3.52355959 1.29992908 1.85503157 0.31574392 -0.01856862 -0.20209181 +S 0.51820065 2.82132973 0.77982146 -0.47753152 -0.26175833 0.04803509 +4 +Lattice="6.50658301 1.95804844 1.12938388 0.05626778 3.33720803 -1.5042855 0.28776355 -0.34595154 3.66416208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.36122703552246 pbc="T T T" +Sc 2.56197568 3.22977031 2.50259924 -0.01252456 0.01189726 -0.05413161 +Li 5.59500388 2.63600353 1.28240444 -0.00694391 0.00689200 -0.00937673 +S 3.85563126 1.03816985 2.13806814 0.13521396 0.00533557 -0.00805607 +S 0.89254004 2.43405483 0.67470860 -0.11574556 -0.02412480 0.07156444 +4 +Lattice="6.50658301 1.95804844 1.12938388 0.05626778 3.33720803 -1.5042855 0.28776355 -0.34595154 3.66416208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.36122703552246 pbc="T T T" +Sc 2.56197568 3.22977031 2.50259924 -0.01252456 0.01189726 -0.05413161 +Li 5.59500388 2.63600353 1.28240444 -0.00694391 0.00689200 -0.00937673 +S 3.85563126 1.03816985 2.13806814 0.13521396 0.00533557 -0.00805607 +S 0.89254004 2.43405483 0.67470860 -0.11574556 -0.02412480 0.07156444 +4 +Lattice="4.18408978 0.15582866 0.16197343 0.0 4.18699055 0.16197343 0.0 0.0 4.19012234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.617593765258789 pbc="T T T" +Sc 2.39606466 2.05186397 1.55756973 2.16422844 -15.33706188 -4.02658463 +Li 0.67059365 0.33504352 2.27413936 -0.53134108 0.16461974 0.86022943 +S 2.81949166 3.85376692 1.82571132 0.69563055 16.78286171 1.99648190 +S 0.41840898 2.52777720 1.78943034 -2.32851648 -1.61041880 1.16987252 +4 +Lattice="4.18408978 0.15582866 0.16197343 0.0 4.18699055 0.16197343 0.0 0.0 4.19012234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48481559753418 pbc="T T T" +Sc 2.46328386 2.06893347 1.53419754 -0.30671763 -0.32653415 -0.05006159 +Li 0.59079636 0.11916847 2.86246124 -0.12209785 -0.12135254 0.05862537 +S 2.85109903 4.20457546 1.60632541 0.30278909 0.14269090 -0.00140599 +S 0.39937974 2.37577426 1.44386660 0.12602714 0.30519593 -0.00715781 +4 +Lattice="4.85177625 0.1076238 0.05267444 -0.07299867 4.85236636 0.05351947 -0.0678055 -0.07014817 3.75174779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.70499610900879 pbc="T T T" +Sc 2.98311982 2.51842541 1.12963530 -0.01010644 -0.01101059 -0.00065180 +Li 0.56169338 0.00627421 2.95267039 -0.00038461 -0.00045367 0.00014321 +S 2.94816497 4.94534213 1.15646680 0.01077589 -0.00048321 0.00054483 +S 0.55765021 2.46684302 1.10331868 -0.00028476 0.01194745 -0.00003625 +4 +Lattice="3.768807 1.20660597 1.93167238 0.0 3.95724705 1.93167238 0.0 0.0 4.40353975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.637510299682617 pbc="T T T" +Sc 3.67797287 3.14559261 5.37759945 -6.23391247 -4.74934864 3.46328902 +Li 0.26648628 0.13647424 1.83221606 -0.85572219 2.72867632 0.77116537 +S 1.38032997 2.98825092 2.64660759 6.30337429 1.27092171 -4.13937902 +S 2.63816490 0.84462418 1.79252464 0.78626204 0.74975181 -0.09507604 +4 +Lattice="3.768807 1.20660597 1.93167238 0.0 3.95724705 1.93167238 0.0 0.0 4.40353975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.212860107421875 pbc="T T T" +Sc 3.32752594 2.77148482 5.52353646 -0.56635648 0.39328605 -0.00428997 +Li 0.61471556 0.81467472 1.39059385 0.31787068 -0.21888673 -0.00653409 +S 1.38773534 2.88852422 2.50847308 0.05911373 -0.18379185 -0.63460487 +S 2.63297717 0.64025819 2.22634431 0.18937203 0.00939248 0.64542860 +4 +Lattice="4.43816457 0.3893469 2.84619639 -0.97619373 4.34878551 2.84771704 0.30647948 0.42057443 5.33359114" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.257219314575195 pbc="T T T" +Sc 3.47468973 2.68262804 7.36459543 -0.00373930 0.00346883 -0.00154451 +Li 0.23915027 1.08924681 1.85309784 -0.00161300 0.00138808 -0.00094387 +S 1.28249154 2.52725334 3.57174823 -0.13181184 -0.18529092 -0.22280188 +S 2.65001743 4.39949019 5.82396505 0.13716425 0.18043414 0.22529024 +4 +Lattice="4.17084529 -2.40803898 -2.1e-07 0.0 4.81607747 -2.1e-07 0.0 0.0 3.62570328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.472047805786133 pbc="T T T" +Sc 2.07604392 0.42493082 3.27895092 -1.08689523 1.76737118 -0.01062813 +Li 0.64744390 2.95242835 1.65411455 1.87364089 -3.70190096 -0.53279024 +S 0.00479835 4.62342110 1.89345539 -0.60467237 1.60581243 1.20111060 +S 2.91959170 -0.72241145 1.45028178 -0.18207321 0.32871753 -0.65769213 +4 +Lattice="4.17084529 -2.40803898 -2.1e-07 0.0 4.81607747 -2.1e-07 0.0 0.0 3.62570328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.385417938232422 pbc="T T T" +Sc 1.87077931 0.51565820 3.42884534 -0.48612893 0.65589303 0.00919934 +Li 0.81260666 2.65201734 1.62023442 0.23314759 -0.19487154 -0.00220581 +S 0.15321992 4.79581613 1.60986428 -0.21095276 -0.18147910 0.00113589 +S 2.81127197 -0.68512280 1.61785860 0.46393403 -0.27954239 -0.00812957 +4 +Lattice="4.98432524 -4.36696186 -0.00491831 -1.4566438 5.78531016 0.00203013 0.00131253 0.00364068 3.41206034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.508405685424805 pbc="T T T" +Sc 2.15434991 0.03773373 3.22330305 -0.07032046 0.49372396 -0.00169560 +Li -0.02071112 2.40578917 1.52606067 0.15592536 0.05138087 0.00314430 +S 0.10230673 0.13336855 1.51631587 -0.02929271 -0.26370454 -0.00092450 +S 2.78551302 -1.60716109 1.51916925 -0.05631214 -0.28140026 -0.00052413 +4 +Lattice="4.41834556 -1.9225357 -2.64105993 0.0 4.68271193 -0.14880704 0.0 0.0 3.69139716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.74153709411621 pbc="T T T" +Sc 3.10396813 2.55155227 0.24882888 0.54677689 -0.59801894 -0.49439645 +Li 2.94722674 0.02884433 1.81406677 -0.07544149 1.00466478 0.72606957 +S 0.97736168 3.17044520 1.67281655 0.40100890 0.50005400 0.46712399 +S 0.44183456 0.66052475 1.38640585 -0.87234449 -0.90669984 -0.69879711 +4 +Lattice="4.41834556 -1.9225357 -2.64105993 0.0 4.68271193 -0.14880704 0.0 0.0 3.69139716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.69676399230957 pbc="T T T" +Sc 2.81414114 2.24177273 0.22491689 -0.16342318 0.48721415 0.00717448 +Li 3.07246780 -0.04054276 -1.56278884 -0.02859938 -0.10193411 0.07688800 +S 0.71184982 3.37642131 1.71378907 0.02557425 0.76852769 0.22552986 +S 0.87193240 0.83371524 1.05480374 0.16644835 -1.15380752 -0.30959237 +16 +Lattice="6.35325392 2.2327989 3.84693186 0.0 6.73418342 3.84693186 0.0 0.0 7.75552133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.7999267578125 pbc="T T T" +Sc 3.34617161 3.20835347 9.22886065 -1.49702287 2.37677526 1.67537367 +Sc 3.17662696 1.11639945 7.09381351 -2.32676172 -2.27849960 -1.09744072 +Sc 5.82381611 2.04673233 8.05040830 1.75037324 -0.21140595 0.98114449 +Sc 4.23550263 3.73326039 6.43210561 -2.35888290 3.00867891 -0.12126935 +S 2.11775129 5.23372193 10.95615977 2.16971612 0.57580829 -1.39370060 +S 0.00000000 2.24472778 3.86748436 -0.52638787 2.24113894 1.32818151 +S 0.00000000 4.48945564 4.50350159 -1.72628307 -1.24055314 1.04076958 +S 0.52943781 0.18606657 6.78351206 -0.04938197 -0.17473042 -1.59510326 +S 0.00000000 1.12236393 1.93374224 1.13314342 -1.06535912 -1.21171486 +S 1.58831348 6.73120122 7.07326093 2.40715551 -0.57444352 0.53811979 +S 2.11775129 4.67253993 5.46523451 -0.00017464 -0.30371976 -0.32884276 +S 1.05887567 2.05567901 8.06582270 0.36897668 1.82151413 -0.29160997 +Li 4.76494044 5.60287281 11.59217688 0.30114233 -0.91374052 -0.22202706 +Li 0.00000000 4.48945564 9.67384916 0.42810899 -0.93129641 0.76229465 +Li 3.70606477 7.47546751 5.77039779 -0.13332018 -1.72915888 1.36786139 +Li 3.70606477 1.86364795 4.50350155 0.05959882 -0.60100782 -1.43203640 +16 +Lattice="6.35325392 2.2327989 3.84693186 0.0 6.73418342 3.84693186 0.0 0.0 7.75552133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.7999267578125 pbc="T T T" +Sc 3.34617161 3.20835347 9.22886065 -1.49702287 2.37677526 1.67537367 +Sc 3.17662696 1.11639945 7.09381351 -2.32676172 -2.27849960 -1.09744072 +Sc 5.82381611 2.04673233 8.05040830 1.75037324 -0.21140595 0.98114449 +Sc 4.23550263 3.73326039 6.43210561 -2.35888290 3.00867891 -0.12126935 +S 2.11775129 5.23372193 10.95615977 2.16971612 0.57580829 -1.39370060 +S 0.00000000 2.24472778 3.86748436 -0.52638787 2.24113894 1.32818151 +S 0.00000000 4.48945564 4.50350159 -1.72628307 -1.24055314 1.04076958 +S 0.52943781 0.18606657 6.78351206 -0.04938197 -0.17473042 -1.59510326 +S 0.00000000 1.12236393 1.93374224 1.13314342 -1.06535912 -1.21171486 +S 1.58831348 6.73120122 7.07326093 2.40715551 -0.57444352 0.53811979 +S 2.11775129 4.67253993 5.46523451 -0.00017464 -0.30371976 -0.32884276 +S 1.05887567 2.05567901 8.06582270 0.36897668 1.82151413 -0.29160997 +Li 4.76494044 5.60287281 11.59217688 0.30114233 -0.91374052 -0.22202706 +Li 0.00000000 4.48945564 9.67384916 0.42810899 -0.93129641 0.76229465 +Li 3.70606477 7.47546751 5.77039779 -0.13332018 -1.72915888 1.36786139 +Li 3.70606477 1.86364795 4.50350155 0.05959882 -0.60100782 -1.43203640 +4 +Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.051251411437988 pbc="T T T" +Li 3.85708207 2.11927175 -0.25571709 3.71776509 -0.55326205 -0.54998136 +S 1.72202516 0.29172833 1.54945946 4.55781889 3.38658023 1.62456083 +S 0.02491631 0.24614412 1.44617709 -6.53232765 -0.59638506 -0.39478755 +Sc 2.48565314 2.45171987 1.25314578 -1.74325669 -2.23693275 -0.67979252 +4 +Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.413049697875977 pbc="T T T" +Li 0.46887269 2.29882832 0.10613907 0.00532420 -0.00054658 -0.00918518 +S 1.48296681 0.25558137 2.65758773 1.80101490 -0.00103195 -0.75737065 +S 3.59715106 0.25597607 -0.06652891 -1.80105150 -0.00239081 0.75671673 +Sc 2.54068613 2.29847831 1.29586735 -0.00528654 0.00396934 0.00983918 +4 +Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.413049697875977 pbc="T T T" +Li 0.46887269 2.29882832 0.10613907 0.00532420 -0.00054658 -0.00918518 +S 1.48296681 0.25558137 2.65758773 1.80101490 -0.00103195 -0.75737065 +S 3.59715106 0.25597607 -0.06652891 -1.80105150 -0.00239081 0.75671673 +Sc 2.54068613 2.29847831 1.29586735 -0.00528654 0.00396934 0.00983918 +4 +Lattice="2.5939392 -1.49761169 -1.3e-07 0.0 2.99522309 -1.3e-07 0.0 0.0 7.05440532" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.690288543701172 pbc="T T T" +Li 1.22419656 1.72219814 4.69255350 -1.33179939 0.40741450 3.88841105 +S 2.27660373 1.67626381 3.06630397 3.36911154 13.94668293 0.04423988 +S 1.43479947 0.35396842 3.15202203 -6.30386925 -8.88347530 2.10806417 +Sc 0.51878784 1.79713388 2.82176222 4.26655579 -5.47062016 -6.04071569 +4 +Lattice="3.09706903 -1.4e-07 -1.4e-07 0.0 3.09706903 -1.4e-07 0.0 0.0 4.77895019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3749771118164062 pbc="T T T" +Li 0.56498542 1.50115506 4.63632940 0.10127144 1.64356804 -2.17782950 +S 1.33843090 0.54918414 2.98056931 -3.72351241 9.67714024 19.71286774 +S 1.64741340 2.21459813 2.65788733 7.46701145 -8.91356182 -3.57306480 +Sc 0.00000000 1.23882761 1.91158012 -3.84476995 -2.40714550 -13.96197701 +4 +Lattice="3.58410555 -1.6e-07 -1.6e-07 0.0 3.58410555 -1.6e-07 0.0 0.0 3.58410555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.83071231842041 pbc="T T T" +Li 1.59968157 1.35454223 2.84463688 -1.51079464 -0.90448564 3.91348195 +S 2.61061772 0.01991959 1.79188786 1.13388419 3.17927408 4.27897882 +S 1.28760920 2.70415808 1.42408463 -0.26976919 3.53914356 -3.88011932 +Sc 3.22569500 1.79205292 1.43364243 0.64667958 -5.81393242 -4.31234074 12 -Lattice="6.82222843 -3e-07 -3e-07 0.0 6.82222843 -3e-07 0.0 0.0 3.24117264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.27577644 stress="-0.23044029958173262 -0.03959038444733247 -3.693819971636426e-05 -0.03959038444733247 -0.32077971089315754 1.077002983065873e-05 -3.693819971636426e-05 1.077002983065873e-05 -0.23754655728902274" free_energy=-58.37175604 pbc="T T T" -Li 6.43243093 2.95094296 2.44964607 -0.04110719 -0.00687390 0.00048032 -Li 3.01074021 6.01619695 2.44939098 -0.02730122 0.00596085 0.00159483 -Li 0.51407824 4.90900499 2.44980493 -0.00634170 -0.01870998 0.00040045 -S 3.11482927 1.05673576 0.82946092 0.01556375 -0.04670720 -0.00019034 -S 5.21050623 6.51134853 2.44986342 -0.00015198 0.06342374 0.00017179 -S 6.36452110 1.28888397 0.82943927 0.16874305 -0.02624046 -0.00046533 -S 1.28603747 3.37834740 0.82950394 -0.04272374 -0.02914530 -0.00126209 -S 1.31748037 5.98258002 0.82921668 -0.01906959 -0.03106435 0.00009378 -S 4.93100840 2.75598993 0.82884251 -0.09983412 0.11904312 0.00031464 -Sc 3.11238227 3.05894505 2.44993371 0.05877021 -0.03019212 -0.00130220 -Sc 1.24302019 1.00558802 2.45000035 -0.00639080 -0.04077886 -0.00029592 -Sc 5.05920865 4.98227170 0.82927717 -0.00015668 0.04128445 0.00046007 -16 -Lattice="7.61910927 -0.48167114 1.88520465 0.0 10.43270452 2.58795262 0.0 0.0 4.33243043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.67660084 stress="-0.020825724727739085 -0.007640279124712092 0.0012719885957282345 -0.007640279124712092 -0.02965768442325282 -0.006669426473508557 0.0012719885957282345 -0.006669426473508557 -0.040562676696374374" free_energy=-78.78342818 pbc="T T T" -Sc 1.94516088 2.75085507 1.28556234 -1.27009646 0.01044537 -1.86986559 -Sc 6.98418352 1.29725224 4.32564493 2.61170568 -1.23375487 5.24945517 -Sc 3.80955464 4.97551669 6.20797321 2.68384177 0.19041192 0.02969760 -Sc 2.53970306 7.66397134 5.81868883 -1.47608032 0.94291365 -0.39897665 -S 5.07940621 7.50341430 5.36398279 -3.28186387 -0.16026281 1.54604451 -S 0.00000000 7.82452839 1.94096446 1.64715988 -0.41741784 0.91316529 -S 1.26985157 8.61364187 3.55393556 0.80790778 -0.46275174 -0.86631012 -S 5.71433195 -0.36125335 1.41390349 -1.22289369 0.79873600 -1.02123746 -S 5.07940621 0.54827791 3.63868103 -2.33323374 -3.20358445 0.15305261 -S 3.17462889 2.40747982 3.23766946 -1.13610961 0.63519556 -0.12344939 -S 5.07940621 4.89523817 3.99492288 -0.48372730 -0.81018074 0.36087875 -S 6.98418352 2.16664425 2.37509242 1.65885102 3.19604013 -3.81423137 -Li 3.80955464 8.45308483 3.46026535 1.66827520 0.66891746 0.34099669 -Li 0.63492575 5.17621300 2.17314844 -0.93300391 0.68419112 -0.21782806 -Li 4.44448038 2.32720130 5.35704954 1.19227766 -0.45383237 -0.21988380 -Li 2.53970306 5.92518722 3.94321992 -0.13301009 -0.38506638 -0.06150816 -16 -Lattice="7.61910927 -0.48167114 1.88520465 0.0 10.43270452 2.58795262 0.0 0.0 4.33243043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.67660084 stress="-0.020825724727739085 -0.007640279124712092 0.0012719885957282345 -0.007640279124712092 -0.02965768442325282 -0.006669426473508557 0.0012719885957282345 -0.006669426473508557 -0.040562676696374374" free_energy=-78.78342818 pbc="T T T" -Sc 1.94516088 2.75085507 1.28556234 -1.27009646 0.01044537 -1.86986559 -Sc 6.98418352 1.29725224 4.32564493 2.61170568 -1.23375487 5.24945517 -Sc 3.80955464 4.97551669 6.20797321 2.68384177 0.19041192 0.02969760 -Sc 2.53970306 7.66397134 5.81868883 -1.47608032 0.94291365 -0.39897665 -S 5.07940621 7.50341430 5.36398279 -3.28186387 -0.16026281 1.54604451 -S 0.00000000 7.82452839 1.94096446 1.64715988 -0.41741784 0.91316529 -S 1.26985157 8.61364187 3.55393556 0.80790778 -0.46275174 -0.86631012 -S 5.71433195 -0.36125335 1.41390349 -1.22289369 0.79873600 -1.02123746 -S 5.07940621 0.54827791 3.63868103 -2.33323374 -3.20358445 0.15305261 -S 3.17462889 2.40747982 3.23766946 -1.13610961 0.63519556 -0.12344939 -S 5.07940621 4.89523817 3.99492288 -0.48372730 -0.81018074 0.36087875 -S 6.98418352 2.16664425 2.37509242 1.65885102 3.19604013 -3.81423137 -Li 3.80955464 8.45308483 3.46026535 1.66827520 0.66891746 0.34099669 -Li 0.63492575 5.17621300 2.17314844 -0.93300391 0.68419112 -0.21782806 -Li 4.44448038 2.32720130 5.35704954 1.19227766 -0.45383237 -0.21988380 -Li 2.53970306 5.92518722 3.94321992 -0.13301009 -0.38506638 -0.06150816 -16 -Lattice="6.49027109 -3.8e-07 -1.90763526 0.0 7.67965823 -3.4e-07 0.0 0.0 7.71158319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.15399813 stress="-0.0004419898223495535 0.015524555275048488 -0.008629557909224986 0.015524555275048488 0.01923802640099041 0.001938761126378808 -0.008629557909224986 0.001938761126378808 -0.011981305638085617" free_energy=-72.28257839 pbc="T T T" -Sc 4.55509844 4.22438950 1.00849289 -2.22946475 -0.83059411 0.38366468 -Sc 0.54085590 2.55988602 3.05418998 0.92319415 -0.79176850 -2.04302486 -Sc 4.32684741 7.03968648 0.01350673 -1.44398102 2.27377622 0.34231556 -Sc 5.40855922 3.19985730 3.55135930 -0.29012834 0.45165060 -0.10683032 -S 0.00000000 0.63997149 1.28526386 -0.98597398 0.95309835 1.40129582 -S 2.16342368 -0.00000013 -0.63587841 1.27009554 1.43561443 -0.36616033 -S 1.08171187 5.11977212 6.10837986 -1.73611633 -1.96887251 0.21508933 -S 0.00000000 7.03968674 5.78368708 -0.96787255 -0.35503965 -0.35287306 -S 4.32684741 0.63997124 3.86929861 1.10632581 0.92778122 -0.36590534 -S 2.16342368 6.39971504 3.86254480 0.28129854 -0.95632248 -1.62654964 -S 2.70427964 5.75974351 1.77567942 0.33344277 -0.10165396 0.86283226 -S 3.24513555 2.55988586 2.90197385 -1.14445903 -0.00928081 -0.37198185 -Li 0.00000000 3.19985762 -0.00000014 0.86081267 -0.41295869 1.48193271 -Li 0.00000000 5.75974367 1.92789554 2.42904383 0.40554513 -0.12909412 -Li 1.08171187 1.91991449 5.46574809 1.90853000 -1.74731322 1.21749327 -Li 4.86770332 5.11977189 5.63822461 -0.31474731 0.72633798 -0.54220411 -16 -Lattice="6.65877467 -0.34274887 -1.08488647 -0.29001123 7.97241502 0.10213323 1.23179346 0.27160987 7.82347094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.15749537 stress="-0.0005958897899304562 -0.000293309422880826 -7.679560318297713e-05 -0.000293309422880826 -0.0005319481690941424 0.00043984039640281844 -7.679560318297713e-05 0.00043984039640281844 0.0006625430094404733" free_energy=-81.3328733 pbc="T T T" -Sc 4.04906927 4.07612771 1.56947347 -0.07945199 -0.08037447 -0.04247947 -Sc 1.47829551 2.49540912 2.91679651 0.00777791 -0.04801104 0.00972407 -Sc 4.19425208 7.49793757 0.46485976 0.00852697 0.00904759 0.05707782 -Sc 6.10870748 3.01433628 4.02353090 -0.04610870 0.04421486 0.02650022 -S -0.10915265 1.23129774 1.67162940 -0.04063269 -0.01920224 0.03696772 -S 2.46688769 -0.37414788 -0.63154742 0.00278932 -0.02507255 -0.01484288 -S 1.14503830 4.49556458 6.25110261 -0.02949278 -0.06287597 -0.06247930 -S 0.30710963 7.73247491 5.87288986 0.04836199 0.01690771 0.00090142 -S 5.77405771 0.82646625 4.78494969 0.04622142 0.02690101 -0.00260975 -S 3.15948591 6.86537878 4.22258002 0.03812472 0.02750968 0.02251454 -S 3.04332444 6.12820326 2.31767808 0.05371136 -0.05899637 -0.03123252 -S 3.65477322 3.10296024 3.77892128 -0.05712603 0.00184941 0.03801535 -Li -0.05978537 3.23448224 0.41331826 -0.10006958 -0.04022244 -0.00895732 -Li 0.60769992 6.31273155 2.37750518 0.13736481 0.15613721 -0.00988916 -Li 2.33392736 1.33232477 6.04504507 0.02689358 -0.02893114 0.03319657 -Li 5.94570172 5.60083536 5.78519235 -0.01689031 0.08111876 -0.05240734 -16 -Lattice="6.65877467 -0.34274887 -1.08488647 -0.29001123 7.97241502 0.10213323 1.23179346 0.27160987 7.82347094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.15749537 stress="-0.0005958897899304562 -0.000293309422880826 -7.679560318297713e-05 -0.000293309422880826 -0.0005319481690941424 0.00043984039640281844 -7.679560318297713e-05 0.00043984039640281844 0.0006625430094404733" free_energy=-81.3328733 pbc="T T T" -Sc 4.04906927 4.07612771 1.56947347 -0.07945199 -0.08037447 -0.04247947 -Sc 1.47829551 2.49540912 2.91679651 0.00777791 -0.04801104 0.00972407 -Sc 4.19425208 7.49793757 0.46485976 0.00852697 0.00904759 0.05707782 -Sc 6.10870748 3.01433628 4.02353090 -0.04610870 0.04421486 0.02650022 -S -0.10915265 1.23129774 1.67162940 -0.04063269 -0.01920224 0.03696772 -S 2.46688769 -0.37414788 -0.63154742 0.00278932 -0.02507255 -0.01484288 -S 1.14503830 4.49556458 6.25110261 -0.02949278 -0.06287597 -0.06247930 -S 0.30710963 7.73247491 5.87288986 0.04836199 0.01690771 0.00090142 -S 5.77405771 0.82646625 4.78494969 0.04622142 0.02690101 -0.00260975 -S 3.15948591 6.86537878 4.22258002 0.03812472 0.02750968 0.02251454 -S 3.04332444 6.12820326 2.31767808 0.05371136 -0.05899637 -0.03123252 -S 3.65477322 3.10296024 3.77892128 -0.05712603 0.00184941 0.03801535 -Li -0.05978537 3.23448224 0.41331826 -0.10006958 -0.04022244 -0.00895732 -Li 0.60769992 6.31273155 2.37750518 0.13736481 0.15613721 -0.00988916 -Li 2.33392736 1.33232477 6.04504507 0.02689358 -0.02893114 0.03319657 -Li 5.94570172 5.60083536 5.78519235 -0.01689031 0.08111876 -0.05240734 -16 -Lattice="7.15674923 -3.1e-07 -3.1e-07 0.0 7.15674923 -3.1e-07 0.0 0.0 7.15674923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.82179555 stress="-0.03506214097790935 -0.007002779253137383 0.024758423487788297 -0.007002779253137383 -0.017556755669018934 0.0051873288638116175 0.024758423487788297 0.0051873288638116175 -0.031537036269303674" free_energy=-71.9560933 pbc="T T T" -Sc 6.38358221 6.19596625 1.56709480 -0.14796701 -1.59015406 -1.00651009 -Sc 0.59639575 0.59639572 6.56035343 0.90872383 2.45021580 -0.38870707 -Sc 4.17477036 5.96395749 3.57837418 2.09822447 2.36795233 -1.30989334 -Sc 5.96395767 1.19279130 3.57837431 0.11360887 0.74261161 -0.39189608 -S 4.17477036 4.77116600 1.19279117 -0.95305249 2.94715202 2.56006871 -S 2.38558305 4.77116607 3.57837431 -2.37271608 -0.33367883 0.58732963 -S 2.38558305 2.38558295 5.36756172 -0.95750470 -2.52592497 -1.09712911 -S 2.38558305 2.38558295 1.19279136 0.50157472 -1.02750558 -0.15630696 -S 4.17477036 2.98197869 -0.00000031 -1.33827382 -2.16487194 -1.24614948 -S 5.96395767 4.17477010 -0.00000044 2.59210141 0.23279781 -0.58276248 -S 0.59639575 5.36756190 6.56035323 1.81137952 1.67380599 0.07033498 -S 0.59639575 1.19279154 1.78918723 -2.01076116 -0.90508545 1.73197450 -Li 4.77116618 3.57837441 4.17477000 -0.75505080 -0.52721817 0.60277684 -Li 1.19279156 -0.00000005 4.17477031 0.90507105 -0.59504127 -0.83052835 -Li 2.38558305 6.56035338 1.19279117 0.23167726 -0.06452840 0.27930815 -Li 3.57837461 5.36756177 5.96395728 -0.62703507 -0.68052687 1.17809016 -16 -Lattice="7.57570986 -0.15563797 -0.25067041 -0.21136834 6.99819822 -0.39597109 -0.27270551 -0.37049374 7.77383042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.10099836 stress="-0.00018503936841368244 -0.0003127481661477506 -0.00023421448991848878 -0.0003127481661477506 0.0005652943428595061 0.0003925396812281335 -0.00023421448991848878 0.0003925396812281335 0.0002704775892832701" free_energy=-86.25540738 pbc="T T T" -Sc 6.40960494 5.53635553 0.57177280 0.00744905 -0.01551626 -0.02667442 -Sc 0.76124034 0.69456776 7.06980554 -0.01071537 0.03851322 0.04403950 -Sc 4.88654341 5.95091543 3.53423991 0.02365897 -0.05022732 0.01961190 -Sc 7.20359657 1.53524629 3.26968961 -0.02575968 0.07868700 0.06072972 -S 4.09868418 5.65150131 1.32409295 0.02261056 0.05525725 -0.00222650 -S 3.16560075 4.73444546 4.53675312 0.00480325 -0.02831265 -0.02971178 -S 1.52004096 0.85411978 4.67001298 -0.00623753 0.01862891 -0.05406295 -S 3.05957517 1.65074628 0.51063401 -0.00812101 0.01365073 0.00301864 -S 3.81602164 3.07201406 -0.88259543 0.06058090 -0.03706121 -0.03281657 -S 5.86036811 3.55711375 -0.92203488 0.04997657 -0.02709311 -0.10955410 -S 0.54704232 5.27225700 7.03136105 0.02858882 -0.01116747 -0.01054848 -S -0.56100161 1.17221919 1.19339189 -0.01764178 0.03223692 0.06485191 -Li 4.35679187 2.66857804 4.67313567 -0.13971823 -0.11722339 -0.04862946 -Li 1.11007036 -1.56685347 4.88952240 0.00178922 -0.04080587 0.00844331 -Li 1.94518494 6.62749644 1.49024081 -0.00827842 0.07322921 0.10943130 -Li 2.93641277 5.06436744 6.87159385 0.01701468 0.01720405 0.00409798 -16 -Lattice="7.57570986 -0.15563797 -0.25067041 -0.21136834 6.99819822 -0.39597109 -0.27270551 -0.37049374 7.77383042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.10099836 stress="-0.00018503936841368244 -0.0003127481661477506 -0.00023421448991848878 -0.0003127481661477506 0.0005652943428595061 0.0003925396812281335 -0.00023421448991848878 0.0003925396812281335 0.0002704775892832701" free_energy=-86.25540738 pbc="T T T" -Sc 6.40960494 5.53635553 0.57177280 0.00744905 -0.01551626 -0.02667442 -Sc 0.76124034 0.69456776 7.06980554 -0.01071537 0.03851322 0.04403950 -Sc 4.88654341 5.95091543 3.53423991 0.02365897 -0.05022732 0.01961190 -Sc 7.20359657 1.53524629 3.26968961 -0.02575968 0.07868700 0.06072972 -S 4.09868418 5.65150131 1.32409295 0.02261056 0.05525725 -0.00222650 -S 3.16560075 4.73444546 4.53675312 0.00480325 -0.02831265 -0.02971178 -S 1.52004096 0.85411978 4.67001298 -0.00623753 0.01862891 -0.05406295 -S 3.05957517 1.65074628 0.51063401 -0.00812101 0.01365073 0.00301864 -S 3.81602164 3.07201406 -0.88259543 0.06058090 -0.03706121 -0.03281657 -S 5.86036811 3.55711375 -0.92203488 0.04997657 -0.02709311 -0.10955410 -S 0.54704232 5.27225700 7.03136105 0.02858882 -0.01116747 -0.01054848 -S -0.56100161 1.17221919 1.19339189 -0.01764178 0.03223692 0.06485191 -Li 4.35679187 2.66857804 4.67313567 -0.13971823 -0.11722339 -0.04862946 -Li 1.11007036 -1.56685347 4.88952240 0.00178922 -0.04080587 0.00844331 -Li 1.94518494 6.62749644 1.49024081 -0.00827842 0.07322921 0.10943130 -Li 2.93641277 5.06436744 6.87159385 0.01701468 0.01720405 0.00409798 -16 -Lattice="6.50129268 -2.8e-07 -2.8e-07 0.0 6.50129268 -2.8e-07 0.0 0.0 7.51176557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.40203798 stress="-0.05729748078221365 0.011610256652423124 -0.004783727817831356 0.011610256652423124 -0.052334419964343556 -0.020349131042569264 -0.004783727817831356 -0.020349131042569264 -0.07964074184048911" free_energy=-72.5276229 pbc="T T T" -Sc 4.00096222 3.54159553 5.53538585 -0.53432569 -0.08159839 -0.36231869 -Sc 1.62532317 3.25064627 3.75588257 0.81881764 -2.58485555 -1.77562337 -Sc 4.33419514 2.16709735 0.62598016 -1.25653261 -0.27656706 0.41163827 -Sc 5.95951831 5.41774362 4.38186273 0.56235396 0.28405663 -0.28799413 -S 0.00000000 1.08354880 0.62598039 -1.19938245 0.80274158 -0.71260022 -S 4.87596951 -0.00000021 1.87794118 -0.49561789 0.06844491 1.25391236 -S 2.16709754 1.62532308 1.87794123 0.52696812 1.86935476 1.42798408 -S 1.08354880 -0.00000005 6.25980457 -1.23017277 0.97746016 -1.44416160 -S 2.70887197 4.33419503 -0.00000030 2.41521657 -1.80096171 1.35757023 -S 1.62532317 4.33419507 5.63382392 -1.21267226 0.48964368 0.12339009 -S 0.54177437 4.87596949 2.50392160 1.07495613 -0.91738842 -2.06152536 -S 2.70887197 -0.00000012 0.62598032 0.65593989 -0.12195376 0.59042575 -Li 3.79242071 4.33419498 2.50392148 0.09006359 0.81258587 -0.50915753 -Li 5.41774388 1.08354857 5.63382390 0.52907867 0.68254440 0.69679210 -Li 5.95951831 2.16709728 3.12990200 -0.92795644 -0.49516959 -0.78607708 -Li 5.41774388 5.41774364 6.88578466 0.18326554 0.29166249 2.07774512 -16 -Lattice="6.50129268 -2.8e-07 -2.8e-07 0.0 6.50129268 -2.8e-07 0.0 0.0 7.51176557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.40203798 stress="-0.05729748078221365 0.011610256652423124 -0.004783727817831356 0.011610256652423124 -0.052334419964343556 -0.020349131042569264 -0.004783727817831356 -0.020349131042569264 -0.07964074184048911" free_energy=-72.5276229 pbc="T T T" -Sc 4.00096222 3.54159553 5.53538585 -0.53432569 -0.08159839 -0.36231869 -Sc 1.62532317 3.25064627 3.75588257 0.81881764 -2.58485555 -1.77562337 -Sc 4.33419514 2.16709735 0.62598016 -1.25653261 -0.27656706 0.41163827 -Sc 5.95951831 5.41774362 4.38186273 0.56235396 0.28405663 -0.28799413 -S 0.00000000 1.08354880 0.62598039 -1.19938245 0.80274158 -0.71260022 -S 4.87596951 -0.00000021 1.87794118 -0.49561789 0.06844491 1.25391236 -S 2.16709754 1.62532308 1.87794123 0.52696812 1.86935476 1.42798408 -S 1.08354880 -0.00000005 6.25980457 -1.23017277 0.97746016 -1.44416160 -S 2.70887197 4.33419503 -0.00000030 2.41521657 -1.80096171 1.35757023 -S 1.62532317 4.33419507 5.63382392 -1.21267226 0.48964368 0.12339009 -S 0.54177437 4.87596949 2.50392160 1.07495613 -0.91738842 -2.06152536 -S 2.70887197 -0.00000012 0.62598032 0.65593989 -0.12195376 0.59042575 -Li 3.79242071 4.33419498 2.50392148 0.09006359 0.81258587 -0.50915753 -Li 5.41774388 1.08354857 5.63382390 0.52907867 0.68254440 0.69679210 -Li 5.95951831 2.16709728 3.12990200 -0.92795644 -0.49516959 -0.78607708 -Li 5.41774388 5.41774364 6.88578466 0.18326554 0.29166249 2.07774512 -4 -Lattice="3.86233523 -0.10084307 1.71875604 0.0 3.02205461 -0.11154078 0.0 0.0 4.29844039" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.00738149 stress="-0.8708566824257582 0.15332181968011901 0.22410424488700667 0.15332181968011901 -1.2021411394258688 -0.04277876106803818 0.22410424488700667 -0.04277876106803818 -0.1406885738336696" free_energy=-5.02454014 pbc="T T T" -Li 3.82881545 1.64381338 2.14449827 9.77580089 0.24823324 1.82772022 -S 0.56725693 0.45981817 2.52528262 -6.72012669 -1.94134328 -0.52895169 -S 2.07381725 1.44702017 2.26223091 -14.12630597 13.96206826 6.38071803 -Sc 3.08986818 0.08067446 1.80484889 11.07063177 -12.26895822 -7.67948656 -4 -Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.63926406 stress="-0.8236171888721646 -0.19637140525924218 0.06038630834076892 -0.19637140525924218 -1.1808067368036832 0.02539695629791579 0.06038630834076892 0.02539695629791579 -0.3737509303880613" free_energy=-8.65323014 pbc="T T T" -Li 1.01861371 3.04362042 0.08823065 1.23824745 0.91123940 -2.35105414 -S 3.50834747 2.22418273 1.70245819 -11.24664746 -12.44108494 4.24127625 -S 0.18418742 3.76974275 1.63250991 0.55062811 14.79658828 0.82461881 -Sc 1.51996496 1.51996500 1.27916346 9.45777191 -3.26674273 -2.71484093 -4 -Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.94350647 stress="-0.2550581645773569 -0.05749634843254855 -0.00046048838837231895 -0.05749634843254855 -0.6983462810057253 6.764046397449467e-05 -0.00046048838837231895 6.764046397449467e-05 -0.20987004106457624" free_energy=-15.987892 pbc="T T T" -Li 1.31994718 3.32604236 -0.81958932 0.00174792 0.00078788 -0.00135883 -S 3.70645609 1.97834351 2.37344297 0.00213183 -0.00336639 0.00735635 -S -0.62579678 3.89326654 2.37267104 -0.00264275 0.00410974 -0.00522079 -Sc 1.83050706 1.35985849 0.77583756 -0.00123700 -0.00153123 -0.00077674 -4 -Lattice="3.79991239 -1.7e-07 -1.7e-07 0.0 3.79991239 -1.7e-07 0.0 0.0 3.19790835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.94350647 stress="-0.2550581645773569 -0.05749634843254855 -0.00046048838837231895 -0.05749634843254855 -0.6983462810057253 6.764046397449467e-05 -0.00046048838837231895 6.764046397449467e-05 -0.20987004106457624" free_energy=-15.987892 pbc="T T T" -Li 1.31994718 3.32604236 -0.81958932 0.00174792 0.00078788 -0.00135883 -S 3.70645609 1.97834351 2.37344297 0.00213183 -0.00336639 0.00735635 -S -0.62579678 3.89326654 2.37267104 -0.00264275 0.00410974 -0.00522079 -Sc 1.83050706 1.35985849 0.77583756 -0.00123700 -0.00153123 -0.00077674 -16 -Lattice="6.97890238 -3.1e-07 -3.1e-07 0.0 6.97890238 -3.1e-07 0.0 0.0 7.43207669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.45456121 stress="-0.06396247195195623 0.013274706498575817 0.0197663633577345 0.013274706498575817 -0.024937481480693444 -0.014322474015718704 0.0197663633577345 -0.014322474015718704 -0.003213825837396716" free_energy=-71.58141225 pbc="T T T" -Sc 1.34036227 1.89767279 0.53071122 -4.08477393 1.95124608 -2.21509332 -Sc 4.07102637 2.90787583 1.23867916 -2.91083469 -1.17889533 1.28233289 -Sc 1.74472560 4.07102629 2.47735861 -1.60798221 0.38940184 2.21935346 -Sc 4.07102637 5.23417660 3.09669823 3.23331658 0.45465656 -2.36565286 -S 2.32630077 5.81575186 4.33537768 -2.69185345 0.23292269 1.67978560 -S 5.23417678 5.81575173 4.95471733 1.18200986 0.44361885 0.65579246 -S 0.58157518 0.58157515 5.57405747 -0.31436491 1.45959817 0.68025344 -S 2.90787601 0.58157505 -0.00000015 3.39305422 -2.45894616 0.09232859 -S 4.65260161 1.74472539 4.95471753 0.31768643 0.38869743 -1.51978332 -S 5.81575196 2.90787576 -0.00000039 4.01394306 -1.47367495 -1.77841063 -S 0.58157518 4.65260158 4.95471759 0.28856275 -0.60522585 -1.21054485 -S 5.23417678 5.23417655 0.61933923 -0.60472724 0.51833679 2.08425701 -Li 6.39732720 2.90787573 2.47735846 -0.55912136 0.19221452 0.89338521 -Li 5.81575196 0.58157492 1.23867919 -0.37600225 -0.82897050 -0.56151548 -Li 2.32630077 4.65260151 -0.00000031 0.26941654 1.39158209 -1.81477855 -Li 1.16315042 1.16315037 3.09669854 0.45167059 -0.87656224 1.87829033 -16 -Lattice="6.97890238 -3.1e-07 -3.1e-07 0.0 6.97890238 -3.1e-07 0.0 0.0 7.43207669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.45456121 stress="-0.06396247195195623 0.013274706498575817 0.0197663633577345 0.013274706498575817 -0.024937481480693444 -0.014322474015718704 0.0197663633577345 -0.014322474015718704 -0.003213825837396716" free_energy=-71.58141225 pbc="T T T" -Sc 1.34036227 1.89767279 0.53071122 -4.08477393 1.95124608 -2.21509332 -Sc 4.07102637 2.90787583 1.23867916 -2.91083469 -1.17889533 1.28233289 -Sc 1.74472560 4.07102629 2.47735861 -1.60798221 0.38940184 2.21935346 -Sc 4.07102637 5.23417660 3.09669823 3.23331658 0.45465656 -2.36565286 -S 2.32630077 5.81575186 4.33537768 -2.69185345 0.23292269 1.67978560 -S 5.23417678 5.81575173 4.95471733 1.18200986 0.44361885 0.65579246 -S 0.58157518 0.58157515 5.57405747 -0.31436491 1.45959817 0.68025344 -S 2.90787601 0.58157505 -0.00000015 3.39305422 -2.45894616 0.09232859 -S 4.65260161 1.74472539 4.95471753 0.31768643 0.38869743 -1.51978332 -S 5.81575196 2.90787576 -0.00000039 4.01394306 -1.47367495 -1.77841063 -S 0.58157518 4.65260158 4.95471759 0.28856275 -0.60522585 -1.21054485 -S 5.23417678 5.23417655 0.61933923 -0.60472724 0.51833679 2.08425701 -Li 6.39732720 2.90787573 2.47735846 -0.55912136 0.19221452 0.89338521 -Li 5.81575196 0.58157492 1.23867919 -0.37600225 -0.82897050 -0.56151548 -Li 2.32630077 4.65260151 -0.00000031 0.26941654 1.39158209 -1.81477855 -Li 1.16315042 1.16315037 3.09669854 0.45167059 -0.87656224 1.87829033 -4 -Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.68568108 stress="-0.831873138046729 -0.008325866747037731 0.0730634707623865 -0.008325866747037731 -0.9901891582014527 0.103535329417784 0.0730634707623865 0.103535329417784 -0.10149345391696282" free_energy=-9.70069069 pbc="T T T" -Li 3.55137149 2.72741691 1.88009062 -1.27096750 -0.59407245 1.28411446 -S 1.24206055 2.27199341 1.47801684 5.85513297 16.83867167 -6.91662012 -S 0.37329820 0.97141578 2.02541006 -6.30690048 -10.16558764 9.27962842 -Sc 2.45970881 0.71451245 1.41459163 1.72273500 -6.07901158 -3.64712276 -4 -Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.51883182 stress="-0.1786614024657724 -6.909030412934609e-05 0.0868319029462148 -6.909030412934609e-05 -0.4514195635802402 3.869881709361166e-05 0.0868319029462148 3.869881709361166e-05 -0.2623064881574385" free_energy=-19.51939483 pbc="T T T" -Li 3.40163848 2.56468712 2.24645912 -0.00129517 -0.00277481 0.00201181 -S 1.37770492 2.56437697 1.14773878 0.00555639 -0.00141701 0.00549957 -S 0.24734016 0.77828821 2.76681049 0.00119932 0.00065054 -0.00516141 -Sc 2.59975549 0.77798626 0.63710074 -0.00546054 0.00354128 -0.00234996 -4 -Lattice="4.09951469 -1.8e-07 -1.8e-07 0.0 3.57256174 -1.6e-07 0.0 0.0 3.53647873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.51883182 stress="-0.1786614024657724 -6.909030412934609e-05 0.0868319029462148 -6.909030412934609e-05 -0.4514195635802402 3.869881709361166e-05 0.0868319029462148 3.869881709361166e-05 -0.2623064881574385" free_energy=-19.51939483 pbc="T T T" -Li 3.40163848 2.56468712 2.24645912 -0.00129517 -0.00277481 0.00201181 -S 1.37770492 2.56437697 1.14773878 0.00555639 -0.00141701 0.00549957 -S 0.24734016 0.77828821 2.76681049 0.00119932 0.00065054 -0.00516141 -Sc 2.59975549 0.77798626 0.63710074 -0.00546054 0.00354128 -0.00234996 -4 -Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82758955 stress="-0.1605329013299256 0.0027240093091739116 -0.03158339889813976 0.0027240093091739116 -0.14579761976763955 0.1790061217450515 -0.03158339889813976 0.1790061217450515 -0.4266788936532209" free_energy=-17.84550675 pbc="T T T" -Li 0.54788159 1.17797423 0.85194135 0.81297176 1.02748820 -1.85330263 -S 1.86758813 -1.68573775 1.84783289 -0.08168499 -0.92661194 -0.29922049 -S 0.51996216 3.29367149 1.98954391 1.36313868 -1.06951406 3.77384858 -Sc 0.00000000 0.00000000 2.44574541 -2.09442545 0.96863779 -1.62132547 -4 -Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.08476551 stress="-0.14548702450395912 -0.027964389985686153 -0.031684250831629665 -0.027964389985686153 -0.18541776333726914 0.15401213052702661 -0.031684250831629665 0.15401213052702661 -0.28316376793931064" free_energy=-19.11926244 pbc="T T T" -Li 0.75928919 1.22065360 0.70582639 0.00017392 -0.00155210 0.00092088 -S 1.84197083 -1.78513598 1.79724534 -0.00261700 0.00210619 -0.00113498 -S 0.69296657 3.53653469 2.24497452 0.00044634 -0.00014210 0.00251285 -Sc -0.35879471 -0.18614431 2.38701729 0.00199674 -0.00041198 -0.00229875 -4 -Lattice="2.34878435 -3.6622357 -2.23560377 0.0 4.35071928 -2.23560377 0.0 0.0 4.89149082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.08476551 stress="-0.14548702450395912 -0.027964389985686153 -0.031684250831629665 -0.027964389985686153 -0.18541776333726914 0.15401213052702661 -0.031684250831629665 0.15401213052702661 -0.28316376793931064" free_energy=-19.11926244 pbc="T T T" -Li 0.75928919 1.22065360 0.70582639 0.00017392 -0.00155210 0.00092088 -S 1.84197083 -1.78513598 1.79724534 -0.00261700 0.00210619 -0.00113498 -S 0.69296657 3.53653469 2.24497452 0.00044634 -0.00014210 0.00251285 -Sc -0.35879471 -0.18614431 2.38701729 0.00199674 -0.00041198 -0.00229875 -4 -Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.14458508 stress="-0.3578895799850633 -0.14497486465257503 -0.02343341330948474 -0.14497486465257503 -1.1901172382841951 -0.05205318178863293 -0.02343341330948474 -0.05205318178863293 -0.1543048782765012" free_energy=-7.15935506 pbc="T T T" -Li 2.22306573 3.28857936 1.27084280 -0.74606450 2.21669292 -2.38994114 -S 0.45124680 1.08584687 1.62811586 -1.56741979 -15.25547168 -1.11160189 -S 0.20838319 4.96092604 1.45268183 -0.61766747 -4.81235211 -1.29392105 -Sc 0.64278870 2.79584492 1.78436861 2.93115176 17.85113087 4.79546408 -4 -Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.22122452 stress="-0.2849056873655262 -0.0967813397018457 -0.07990385831873949 -0.0967813397018457 -0.3242177603681583 -0.08595649959692635 -0.07990385831873949 -0.08595649959692635 -0.3149311354000754" free_energy=-13.28036918 pbc="T T T" -Li 2.27677115 3.42160258 0.49786413 -0.00034983 0.00524023 0.00613606 -S 0.34794281 0.97108085 1.88926143 -0.00160092 -0.00122739 -0.00935736 -S -0.02842923 4.78893070 1.36699484 0.00384339 0.00160167 -0.00008316 -Sc 0.92919970 2.94958300 2.38188869 -0.00189264 -0.00561451 0.00330446 -4 -Lattice="3.21394351 -1.4e-07 -1.4e-07 0.0 5.59168979 -2.4e-07 0.0 0.0 2.97394743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.22122452 stress="-0.2849056873655262 -0.0967813397018457 -0.07990385831873949 -0.0967813397018457 -0.3242177603681583 -0.08595649959692635 -0.07990385831873949 -0.08595649959692635 -0.3149311354000754" free_energy=-13.28036918 pbc="T T T" -Li 2.27677115 3.42160258 0.49786413 -0.00034983 0.00524023 0.00613606 -S 0.34794281 0.97108085 1.88926143 -0.00160092 -0.00122739 -0.00935736 -S -0.02842923 4.78893070 1.36699484 0.00384339 0.00160167 -0.00008316 -Sc 0.92919970 2.94958300 2.38188869 -0.00189264 -0.00561451 0.00330446 -4 -Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.74458103 stress="-0.4787942816734928 0.1321566582242816 0.04470597645110764 0.1321566582242816 -0.3787241258064425 0.016443190655750207 0.04470597645110764 0.016443190655750207 -0.2647135685004748" free_energy=-16.75587482 pbc="T T T" -Li 3.94066983 0.57778200 0.01917069 0.58026690 -0.52909704 -0.46052466 -S 2.38951486 0.19916707 1.27253857 -0.85903156 -2.84004433 -0.22334417 -S 3.96401899 2.24006049 1.64121122 -0.09588456 0.28072243 2.42873432 -Sc 0.99901452 1.76759422 1.17834042 0.37464922 3.08841894 -1.74486550 -4 -Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52613307 stress="-0.44928430868662445 0.08901394778110597 -1.3298483902081415e-05 0.08901394778110597 -0.3548936470288058 1.6983233712656107e-05 -1.3298483902081415e-05 1.6983233712656107e-05 -0.26220572586450264" free_energy=-16.59941647 pbc="T T T" -Li 3.87466638 0.69007090 -0.07723864 0.00785702 -0.00078481 0.00427920 -S 2.31783008 -0.02992377 1.39601836 -0.00107662 -0.00280001 -0.00401822 -S 4.03033343 2.41765089 1.39671161 -0.00262675 0.00252826 0.00342772 -Sc 1.07038837 1.70680574 1.39576957 -0.00415365 0.00105656 -0.00368870 -4 -Lattice="4.99507261 -2.2e-07 -2.2e-07 0.0 3.53518839 -1.5e-07 0.0 0.0 2.94585075" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52613307 stress="-0.44928430868662445 0.08901394778110597 -1.3298483902081415e-05 0.08901394778110597 -0.3548936470288058 1.6983233712656107e-05 -1.3298483902081415e-05 1.6983233712656107e-05 -0.26220572586450264" free_energy=-16.59941647 pbc="T T T" -Li 3.87466638 0.69007090 -0.07723864 0.00785702 -0.00078481 0.00427920 -S 2.31783008 -0.02992377 1.39601836 -0.00107662 -0.00280001 -0.00401822 -S 4.03033343 2.41765089 1.39671161 -0.00262675 0.00252826 0.00342772 -Sc 1.07038837 1.70680574 1.39576957 -0.00415365 0.00105656 -0.00368870 -4 -Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.78187988 stress="-0.565050044000742 -0.1686547469560979 0.011505299297649069 -0.1686547469560979 -0.606535393335581 0.08453182430185166 0.011505299297649069 0.08453182430185166 -0.21640116050181726" free_energy=-10.79651255 pbc="T T T" -Sc 0.34029022 0.62687035 2.21322806 4.39565353 2.90493074 -6.23051215 -Li 1.88581401 -0.55660781 3.35155896 -1.16183244 1.54961008 7.78797748 -S 2.85101019 0.97845294 3.07524406 0.37567410 -8.82065240 7.76665980 -S 1.68455284 2.13966965 2.16499029 -3.60949519 4.36611158 -9.32412513 -4 -Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.36866799 stress="-0.006177336238409303 -1.9811405052303707e-05 2.8252621722440254e-05 -1.9811405052303707e-05 -0.006180852804514973 7.744377142268185e-05 2.8252621722440254e-05 7.744377142268185e-05 -0.07664515672353518" free_energy=-24.3687101 pbc="T T T" -Sc 0.56727138 0.79688999 2.08116802 0.00005227 -0.00034859 -0.00000315 -Li 1.69060597 -1.14748550 4.20263887 -0.00045877 -0.00166550 0.00127572 -S 2.81353368 0.79716438 3.52288922 -0.00024116 0.00037331 0.00050787 -S 1.69025623 2.74181625 0.99832520 0.00064766 0.00164078 -0.00178045 -4 -Lattice="3.25107179 -1.87700548 5.398e-05 5.3e-07 3.7540115 -0.00026784 -9.307e-05 -0.0002824 6.32869321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.95494891 stress="-5.157071881297546e-06 -8.356756568645095e-08 -2.0431580123578846e-07 -8.356756568645095e-08 -5.131718871228208e-06 -6.472444963540938e-07 -2.0431580123578846e-07 -6.472444963540938e-07 8.860009449465062e-07" free_energy=-24.95494933 pbc="T T T" -Sc 0.54743163 0.76895173 2.43503485 0.00000642 0.00001490 -0.00007411 -Li 1.63121225 2.64622611 5.10447419 -0.00002691 -0.00005479 -0.00054648 -S 2.71486196 0.76909457 3.95715535 -0.00001253 -0.00002514 0.00032816 -S 1.63108760 2.64585648 1.13677211 0.00003302 0.00006503 0.00029243 -4 -Lattice="3.36910567 -1.94515433 -1.7e-07 0.0 3.89030827 -1.7e-07 0.0 0.0 5.41247532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.60503284 free_energy=-29.60503284 pbc="T T T" -Sc 0.56727138 0.79688999 2.08116802 0.00003090 -0.00044121 -0.08695910 -Li 1.69060597 2.74282277 4.20263870 -0.00031462 -0.00162696 0.22965308 -S 2.81353368 0.79716438 3.52288922 -0.00037272 0.00025487 -0.06068066 -S 1.69025623 2.74181625 0.99832520 0.00065644 0.00181330 -0.08201333 -4 -Lattice="3.2212699 -1.8597999 4.57e-05 -1.95e-06 3.71959607 -0.00025941 -9.663e-05 -0.00025423 6.4731846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.11982631 stress="7.182372936046279e-06 -9.680580654244932e-09 1.8617173420684584e-07 -9.680580654244932e-09 7.16447852938237e-06 -3.8045118876821406e-07 1.8617173420684584e-07 -3.8045118876821406e-07 -8.153576722070218e-06" free_energy=-25.11982664 pbc="T T T" -Sc 0.54240857 0.76192872 2.49361969 -0.00000759 0.00001425 -0.00032913 -Li 1.61626285 2.62195354 5.24007567 0.00001904 -0.00003728 0.00067597 -S 2.68996766 0.76204891 4.03322985 0.00000472 -0.00001268 -0.00015454 -S 1.61612898 2.62162830 1.15496925 -0.00001617 0.00003572 -0.00019229 -4 -Lattice="6.24888189 1.86385346 0.70384455 0.0 3.45579116 -1.03456727 0.0 0.0 3.30889702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.54325345 stress="-0.07408746977017429 0.07225407383125884 -0.015574292662902901 0.07225407383125884 -0.08395318815277523 -0.007748004351606128 -0.015574292662902901 -0.007748004351606128 -0.07465751011288256" free_energy=-21.54783517 pbc="T T T" -Sc 2.33450298 2.80174703 1.78895768 -2.56883562 4.09618267 1.16709679 -Li 5.60020608 2.90827574 1.27050112 -0.18063735 0.39450296 0.13917123 -S 3.80281581 1.25960464 1.65955175 0.64961072 -4.25787894 -0.93376602 -S 0.00000000 3.11021204 1.26200023 2.09986226 -0.23280669 -0.37250200 -4 -Lattice="6.24888189 1.86385346 0.70384455 0.0 3.45579116 -1.03456727 0.0 0.0 3.30889702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.06469461 stress="-0.025467630228948105 -0.0012452876506235436 -0.010836735435154841 -0.0012452876506235436 -0.0016835502996249939 0.020759825363942795 -0.010836735435154841 0.020759825363942795 -0.07712611156958407" free_energy=-24.06475228 pbc="T T T" -Sc 2.24073357 3.34501079 2.43332567 -0.00021016 0.00133486 0.00513912 -Li 5.45503112 2.61356986 0.91283209 0.00265821 0.00058658 -0.00958031 -S 3.52355959 1.29992908 1.85503157 -0.00008226 0.00062234 0.00120005 -S 0.51820065 2.82132973 0.77982146 -0.00236579 -0.00254379 0.00324114 -4 -Lattice="6.50658301 1.95804844 1.12938388 0.05626778 3.33720803 -1.5042855 0.28776355 -0.34595154 3.66416208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.890201 stress="3.2007757031427536e-05 -8.032759829920495e-06 1.952672982107217e-05 -8.032759829920495e-06 1.2905955393154618e-05 1.4074665493958007e-06 1.952672982107217e-05 1.4074665493958007e-06 -2.201005778151472e-06" free_energy=-24.89023044 pbc="T T T" -Sc 2.56197568 3.22977031 2.50259924 0.00017778 0.00036513 -0.00018604 -Li 5.59500388 2.63600353 1.28240444 0.00011345 -0.00082327 0.00049709 -S 3.85563126 1.03816985 2.13806814 -0.00026065 -0.00002117 0.00030943 -S 0.89254004 2.43405483 0.67470860 -0.00003058 0.00047931 -0.00062048 -4 -Lattice="6.50658301 1.95804844 1.12938388 0.05626778 3.33720803 -1.5042855 0.28776355 -0.34595154 3.66416208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04686393 free_energy=-30.04686393 pbc="T T T" -Sc 2.56197568 3.22977031 2.50259924 0.00573439 0.00648519 0.04206417 -Li 5.59500388 2.63600353 1.28240444 -0.02500870 0.00900702 -0.05963913 -S 3.85563126 1.03816985 2.13806814 -0.08694517 -0.00294669 -0.00176259 -S 0.89254004 2.43405483 0.67470860 0.10621949 -0.01254552 0.01933755 -4 -Lattice="4.18408978 0.15582866 0.16197343 0.0 4.18699055 0.16197343 0.0 0.0 4.19012234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.2253881 stress="-0.44362061268569974 -0.060860408724046716 -0.006886557647115556 -0.060860408724046716 -0.52796585313898 -0.059066793549107315 -0.006886557647115556 -0.059066793549107315 -0.014884380236488843" free_energy=-15.2504523 pbc="T T T" -Sc 2.39606466 2.05186397 1.55756973 2.08245909 -15.49154260 -4.08997128 -Li 0.67059365 0.33504352 2.27413936 -0.25104187 0.12113993 0.78612985 -S 2.81949166 3.85376692 1.82571132 1.55468893 17.51747841 2.00680849 -S 0.41840898 2.52777720 1.78943034 -3.38610616 -2.14707574 1.29703294 -4 -Lattice="4.18408978 0.15582866 0.16197343 0.0 4.18699055 0.16197343 0.0 0.0 4.19012234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52165859 stress="-0.35355015671565587 -0.0023817096258055698 -0.014323688713258747 -0.0023817096258055698 -0.35281398518831764 -0.014890554231210513 -0.014323688713258747 -0.014890554231210513 0.019107179378709357" free_energy=-18.55239912 pbc="T T T" -Sc 2.46328386 2.06893347 1.53419754 0.00458412 -0.00200607 -0.00367409 -Li 0.59079636 0.11916847 2.86246124 -0.00265529 0.00051282 0.00669822 -S 2.85109903 4.20457546 1.60632541 -0.00563832 -0.00080586 0.00037764 -S 0.39937974 2.37577426 1.44386660 0.00370949 0.00229912 -0.00340177 -4 -Lattice="4.85177625 0.1076238 0.05267444 -0.07299867 4.85236636 0.05351947 -0.0678055 -0.07014817 3.75174779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.25959311 stress="2.383682891398736e-05 1.241707670785156e-05 1.1610018370329227e-05 1.241707670785156e-05 1.5221305618492272e-05 -8.626183793082097e-06 1.1610018370329227e-05 -8.626183793082097e-06 6.813867995745005e-06" free_energy=-22.31660697 pbc="T T T" -Sc 2.98311982 2.51842541 1.12963530 0.00000850 0.00043186 -0.00002566 -Li 0.56169338 0.00627421 2.95267039 -0.00016384 -0.00045225 0.00005392 -S 2.94816497 4.94534213 1.15646680 -0.00044418 0.00051177 0.00016912 -S 0.55765021 2.46684302 1.10331868 0.00059952 -0.00049138 -0.00019738 -4 -Lattice="3.768807 1.20660597 1.93167238 0.0 3.95724705 1.93167238 0.0 0.0 4.40353975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.07263146 stress="-0.21500310616690782 -0.07407285947085017 0.06295658868098745 -0.07407285947085017 -0.295338168374801 -0.0682498838956969 0.06295658868098745 -0.0682498838956969 -0.05823740130686097" free_energy=-17.08174525 pbc="T T T" -Sc 3.67797287 3.14559261 5.37759945 -7.47480030 -5.26039936 4.00499288 -Li 0.26648628 0.13647424 1.83221606 -0.92363407 2.88410270 1.02890329 -S 1.38032997 2.98825092 2.64660759 7.77420367 2.26761111 -4.91808596 -S 2.63816490 0.84462418 1.79252464 0.62423070 0.10868554 -0.11581021 -4 -Lattice="3.768807 1.20660597 1.93167238 0.0 3.95724705 1.93167238 0.0 0.0 4.40353975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.50244224 stress="-0.1259234675633085 0.04290202393271622 -0.014913303782993263 0.04290202393271622 -0.1010252400757039 -0.02013273483162787 -0.014913303782993263 -0.02013273483162787 -0.08121939488483142" free_energy=-19.53885911 pbc="T T T" -Sc 3.32752594 2.77148482 5.52353646 -0.00541968 -0.00600789 -0.00266500 -Li 0.61471556 0.81467472 1.39059385 0.00616365 0.00536736 -0.00340784 -S 1.38773534 2.88852422 2.50847308 -0.00109119 0.00112750 0.00181158 -S 2.63297717 0.64025819 2.22634431 0.00034722 -0.00048696 0.00426126 -4 -Lattice="4.43816457 0.3893469 2.84619639 -0.97619373 4.34878551 2.84771704 0.30647948 0.42057443 5.33359114" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.92858086 stress="1.7950299378129586e-05 1.968821638668615e-07 -1.904334366379989e-06 1.968821638668615e-07 2.5648533043430117e-05 2.7817345117510285e-06 -1.904334366379989e-06 2.7817345117510285e-06 -3.1586280403174885e-06" free_energy=-21.93479004 pbc="T T T" -Sc 3.47468973 2.68262804 7.36459543 -0.00057535 0.00005460 -0.00020703 -Li 0.23915027 1.08924681 1.85309784 -0.00027483 -0.00003262 -0.00026109 -S 1.28249154 2.52725334 3.57174823 0.00006945 -0.00031580 0.00030153 -S 2.65001743 4.39949019 5.82396505 0.00078073 0.00029382 0.00016659 -4 -Lattice="4.17084529 -2.40803898 -2.1e-07 0.0 4.81607747 -2.1e-07 0.0 0.0 3.62570328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.75970321 stress="-0.0433165384696144 0.11703587758406518 -0.012036653137761227 0.11703587758406518 -0.18338785476303462 -0.010127132189644793 -0.012036653137761227 -0.010127132189644793 -0.05278701268139239" free_energy=-19.77005296 pbc="T T T" -Sc 2.07604392 0.42493082 3.27895092 -1.14559096 1.38561064 -0.31842310 -Li 0.64744390 2.95242835 1.65411455 1.87984427 -4.03672326 -1.02592032 -S 0.00479835 4.62342110 1.89345539 -0.98974553 2.99888425 1.93361090 -S 2.91959170 -0.72241145 1.45028178 0.25549221 -0.34777163 -0.58926748 -4 -Lattice="4.17084529 -2.40803898 -2.1e-07 0.0 4.81607747 -2.1e-07 0.0 0.0 3.62570328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.35000236 stress="-0.07136309233055063 0.0808517664458982 0.000743731130844373 0.0808517664458982 -0.07056485069264594 -3.7069833143829134e-05 0.000743731130844373 -3.7069833143829134e-05 -0.03191127241918621" free_energy=-20.42370139 pbc="T T T" -Sc 1.87077931 0.51565820 3.42884534 0.00232887 0.00433319 0.00396474 -Li 0.81260666 2.65201734 1.62023442 0.00119251 -0.00453839 -0.00170841 -S 0.15321992 4.79581613 1.60986428 -0.00019584 0.00336348 -0.00897072 -S 2.81127197 -0.68512280 1.61785860 -0.00332553 -0.00315828 0.00671440 -4 -Lattice="4.98432524 -4.36696186 -0.00491831 -1.4566438 5.78531016 0.00203013 0.00131253 0.00364068 3.41206034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.45307943 stress="-6.6507087056852906e-06 1.2910636524999032e-05 -2.4544584841316893e-05 1.2910636524999032e-05 1.250898292973019e-06 -3.139779931059147e-05 -2.4544584841316893e-05 -3.139779931059147e-05 -2.6420077194026176e-05" free_energy=-23.45315899 pbc="T T T" -Sc 2.15434991 0.03773373 3.22330305 0.00084633 0.00036223 -0.00019857 -Li -0.02071112 2.40578917 1.52606067 -0.00066365 -0.00021595 0.00063308 -S 0.10230673 0.13336855 1.51631587 0.00037159 0.00012474 0.00003075 -S 2.78551302 -1.60716109 1.51916925 -0.00055426 -0.00027102 -0.00046526 -4 -Lattice="4.41834556 -1.9225357 -2.64105993 0.0 4.68271193 -0.14880704 0.0 0.0 3.69139716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.9669895 stress="0.052884154830378616 0.005417516569219433 0.00515646799656509 0.005417516569219433 -0.0574140860225939 0.0002511731632927346 0.00515646799656509 0.0002511731632927346 0.015149845706698757" free_energy=-19.99448105 pbc="T T T" -Sc 3.10396813 2.55155227 0.24882888 0.15903583 -0.15933424 -0.45933628 -Li 2.94722674 0.02884433 1.81406677 -0.29209022 0.64787538 0.58833424 -S 0.97736168 3.17044520 1.67281655 0.89666243 -0.27987248 0.56038099 -S 0.44183456 0.66052475 1.38640585 -0.76360805 -0.20866866 -0.68937895 -4 -Lattice="4.41834556 -1.9225357 -2.64105993 0.0 4.68271193 -0.14880704 0.0 0.0 3.69139716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.76470194 stress="0.07698998201484679 0.005680391426168537 0.0014184923874779839 0.005680391426168537 -0.03365328249708036 -0.0015077648610262381 0.0014184923874779839 -0.0015077648610262381 0.0062343189011287315" free_energy=-19.849458 pbc="T T T" -Sc 2.81414114 2.24177273 0.22491689 -0.00780094 0.01446415 0.00929854 -Li 3.07246780 -0.04054276 -1.56278884 0.00787219 0.02534859 0.00910357 -S 0.71184982 3.37642131 1.71378907 0.01360109 0.00386843 0.03877130 -S 0.87193240 0.83371524 1.05480374 -0.01367235 -0.04368117 -0.05717342 -4 -Lattice="4.57017014 -1.17042795 -2.40133391 0.0 4.76559448 1.94215168 0.0 0.0 4.00609586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.55241319 stress="0.0047317387493862 -0.0035624575754638304 0.0028300713111991008 -0.0035624575754638304 -0.04955659242509402 0.014773890976002938 0.0028300713111991008 0.014773890976002938 -0.22620621841868788" free_energy=-16.55588543 pbc="T T T" -Sc 3.30909773 0.44993328 0.28888278 -0.93298042 -2.93669421 0.09753390 -S 1.46578550 3.33591613 4.00609584 0.45010950 0.21191365 -0.67298390 -S 3.19911910 1.08693823 2.30080362 -0.20341887 3.03058374 -0.03791764 -Na 4.37827167 3.13656401 -0.39828600 0.68628979 -0.30580318 0.61336763 -4 -Lattice="4.57017014 -1.17042795 -2.40133391 0.0 4.76559448 1.94215168 0.0 0.0 4.00609586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44796364 stress="0.0248521687890554 0.0005989508007680449 -0.025065668783724647 0.0005989508007680449 -0.04889282549316301 0.029185177016658664 -0.025065668783724647 0.029185177016658664 -0.04273744818833398" free_energy=-17.45668104 pbc="T T T" -Sc 3.74617313 0.25604454 0.31021128 -0.00500752 0.00321126 0.00009798 -S 1.29547149 3.56211137 3.85424407 0.00007017 -0.00879031 -0.00041088 -S 2.92745507 1.22833705 2.38492071 -0.00434169 0.00235244 0.00189445 -Na 4.38317432 2.96285873 -0.35187975 0.00927904 0.00322660 -0.00158155 -4 -Lattice="4.64052856 -1.49080063 -2.98747819 -0.3358054 5.40220763 2.06303578 -0.48379771 -0.00476199 4.42637576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.06680114 stress="1.7899630807045666e-05 1.1727521021133104e-05 -2.6206230608355162e-05 1.1727521021133104e-05 2.8455633048268734e-05 2.3487248229355765e-05 -2.6206230608355162e-05 2.3487248229355765e-05 -2.8583278151402173e-05" free_energy=-18.08051971 pbc="T T T" -Sc 2.84226790 0.53122475 0.17000873 0.00357799 -0.00216707 0.00005780 -S 1.07995976 3.67444297 4.09037853 -0.00602777 0.00152332 -0.00444672 -S 2.59008317 1.21950106 2.37150052 0.00873850 -0.00527588 0.00138168 -Na 4.26047478 3.20112883 -0.88182265 -0.00628872 0.00591964 0.00300724 -16 -Lattice="6.35325392 2.2327989 3.84693186 0.0 6.73418342 3.84693186 0.0 0.0 7.75552133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.12544822 stress="-0.019541074488009406 0.008798470229181864 0.01926824308208006 0.008798470229181864 -0.054020730078300244 0.008913089639811078 0.01926824308208006 0.008913089639811078 -0.05403463928138728" free_energy=-70.24441263 pbc="T T T" -Sc 3.34617161 3.20835347 9.22886065 -1.76177904 1.70281703 0.51716345 -Sc 3.17662696 1.11639945 7.09381351 -1.99307628 -1.36316526 -0.49880026 -Sc 5.82381611 2.04673233 8.05040830 0.69087516 -0.54791321 1.23103410 -Sc 4.23550263 3.73326039 6.43210561 -1.90961415 2.52767845 0.11243431 -S 2.11775129 5.23372193 10.95615977 2.44346533 -0.22899954 -1.53852850 -S 0.00000000 2.24472778 3.86748436 -0.67695493 1.99442187 0.55906782 -S 0.00000000 4.48945564 4.50350159 -2.57217559 -1.11495507 1.38126780 -S 0.52943781 0.18606657 6.78351206 -0.91905884 -0.76871834 -2.42937235 -S 0.00000000 1.12236393 1.93374224 -0.55420321 -1.29573416 -0.98219950 -S 1.58831348 6.73120122 7.07326093 2.80977985 -0.49206739 0.39174162 -S 2.11775129 4.67253993 5.46523451 1.31158815 -0.49959591 0.19923100 -S 1.05887567 2.05567901 8.06582270 2.50884714 3.56352228 0.24211833 -Li 4.76494044 5.60287281 11.59217688 0.25337005 -0.75324000 -0.28424187 -Li 0.00000000 4.48945564 9.67384916 0.62564556 -0.61675110 0.94990120 -Li 3.70606477 7.47546751 5.77039779 -0.40594074 -1.78286026 1.15170803 -Li 3.70606477 1.86364795 4.50350155 0.14923155 -0.32443938 -1.00252515 -16 -Lattice="6.35325392 2.2327989 3.84693186 0.0 6.73418342 3.84693186 0.0 0.0 7.75552133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.12544822 stress="-0.019541074488009406 0.008798470229181864 0.01926824308208006 0.008798470229181864 -0.054020730078300244 0.008913089639811078 0.01926824308208006 0.008913089639811078 -0.05403463928138728" free_energy=-70.24441263 pbc="T T T" -Sc 3.34617161 3.20835347 9.22886065 -1.76177904 1.70281703 0.51716345 -Sc 3.17662696 1.11639945 7.09381351 -1.99307628 -1.36316526 -0.49880026 -Sc 5.82381611 2.04673233 8.05040830 0.69087516 -0.54791321 1.23103410 -Sc 4.23550263 3.73326039 6.43210561 -1.90961415 2.52767845 0.11243431 -S 2.11775129 5.23372193 10.95615977 2.44346533 -0.22899954 -1.53852850 -S 0.00000000 2.24472778 3.86748436 -0.67695493 1.99442187 0.55906782 -S 0.00000000 4.48945564 4.50350159 -2.57217559 -1.11495507 1.38126780 -S 0.52943781 0.18606657 6.78351206 -0.91905884 -0.76871834 -2.42937235 -S 0.00000000 1.12236393 1.93374224 -0.55420321 -1.29573416 -0.98219950 -S 1.58831348 6.73120122 7.07326093 2.80977985 -0.49206739 0.39174162 -S 2.11775129 4.67253993 5.46523451 1.31158815 -0.49959591 0.19923100 -S 1.05887567 2.05567901 8.06582270 2.50884714 3.56352228 0.24211833 -Li 4.76494044 5.60287281 11.59217688 0.25337005 -0.75324000 -0.28424187 -Li 0.00000000 4.48945564 9.67384916 0.62564556 -0.61675110 0.94990120 -Li 3.70606477 7.47546751 5.77039779 -0.40594074 -1.78286026 1.15170803 -Li 3.70606477 1.86364795 4.50350155 0.14923155 -0.32443938 -1.00252515 -4 -Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.24189353 stress="-0.6280030223868812 0.06629680358022111 0.0008999097673014803 0.06629680358022111 -0.3634897986959816 -0.0013305579998636814 0.0008999097673014803 -0.0013305579998636814 -0.2584776049741744" free_energy=-13.26374218 pbc="T T T" -Li 3.85708207 2.11927175 -0.25571709 3.00558891 -0.24961138 -0.41435611 -S 1.72202516 0.29172833 1.54945946 8.41277306 3.97938800 2.30337294 -S 0.02491631 0.24614412 1.44617709 -11.80127713 -0.25735605 -0.77936503 -Sc 2.48565314 2.45171987 1.25314578 0.38291516 -3.47242057 -1.10965179 -4 -Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40508022 stress="-0.3080708886536762 -7.009495616277564e-06 -0.04932693255787147 -7.009495616277564e-06 0.04589519133245363 -6.066865459031919e-06 -0.04932693255787147 -6.066865459031919e-06 -0.23637726778892718" free_energy=-18.43639989 pbc="T T T" -Li 0.46887269 2.29882832 0.10613907 0.00065430 0.00072502 -0.00424966 -S 1.48296681 0.25558137 2.65758773 0.00366547 0.00051975 0.00164475 -S 3.59715106 0.25597607 -0.06652891 -0.00193280 -0.00250701 -0.00028351 -Sc 2.54068613 2.29847831 1.29586735 -0.00238697 0.00126225 0.00288841 -4 -Lattice="4.14275524 -2.1e-07 -0.59812109 0.0 4.08619958 -1.8e-07 0.0 0.0 2.98091006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40508022 stress="-0.3080708886536762 -7.009495616277564e-06 -0.04932693255787147 -7.009495616277564e-06 0.04589519133245363 -6.066865459031919e-06 -0.04932693255787147 -6.066865459031919e-06 -0.23637726778892718" free_energy=-18.43639989 pbc="T T T" -Li 0.46887269 2.29882832 0.10613907 0.00065430 0.00072502 -0.00424966 -S 1.48296681 0.25558137 2.65758773 0.00366547 0.00051975 0.00164475 -S 3.59715106 0.25597607 -0.06652891 -0.00193280 -0.00250701 -0.00028351 -Sc 2.54068613 2.29847831 1.29586735 -0.00238697 0.00126225 0.00288841 -4 -Lattice="2.5939392 -1.49761169 -1.3e-07 0.0 2.99522309 -1.3e-07 0.0 0.0 7.05440532" Properties=species:S:1:pos:R:3:forces:R:3 energy=30.18168154 stress="-2.7713671651149836 0.2261949040481218 0.041532749539669234 0.2261949040481218 -2.7588832903596447 -0.0338338131990298 0.041532749539669234 -0.0338338131990298 -0.33059247056390456" free_energy=30.17793689 pbc="T T T" -Li 1.22419656 1.72219814 4.69255350 0.46005300 0.33464935 6.71482017 -S 2.27660373 1.67626381 3.06630397 0.64975208 19.45764434 5.92764448 -S 1.43479947 0.35396842 3.15202203 -9.97996492 -10.68315368 13.70979252 -Sc 0.51878784 1.79713388 2.82176222 8.87015984 -9.10914001 -26.35225718 -4 -Lattice="4.15541235 -1.8e-07 -1.8e-07 0.0 4.15541235 -1.8e-07 0.0 0.0 4.62742813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.12128129 stress="-0.20359618491195 -0.026068483447939224 -0.06408199160260772 -0.026068483447939224 -0.2649444871927069 -0.014204010365996226 -0.06408199160260772 -0.014204010365996226 -0.030654008460987776" free_energy=-16.14244326 pbc="T T T" -Sc 1.98712895 2.37762464 0.38440517 4.03436803 3.11125791 2.18978603 -S 0.00000000 2.07770617 4.16468523 -5.34912072 0.95130111 -2.96605442 -S 1.24662370 0.41554118 -0.00000007 0.88792288 -4.47785943 0.32695452 -Na 3.32432980 -0.00000010 2.31371406 0.42682980 0.41530042 0.44931387 -4 -Lattice="4.15541235 -1.8e-07 -1.8e-07 0.0 4.15541235 -1.8e-07 0.0 0.0 4.62742813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.94801069 stress="-0.09192661605963187 -1.0118110443969351e-07 0.00014420330879914934 -1.0118110443969351e-07 -0.09252461448100542 2.5137053853582235e-07 0.00014420330879914934 2.5137053853582235e-07 -0.013229179433049432" free_energy=-19.94801098 pbc="T T T" -Sc 1.63915484 2.25656785 1.71481794 0.00597124 -0.00001615 0.00152701 -S 3.71749900 2.25657665 3.06396493 -0.00409566 -0.00003556 0.00898964 -S 1.63913045 0.17885532 0.36680393 0.00608271 0.00001634 -0.00505773 -Na 3.71771055 0.17887193 1.71721740 -0.00795830 0.00003537 -0.00545892 -4 -Lattice="4.65679215 -3.027e-05 0.00102182 -2.755e-05 4.65706468 0.00041234 0.00069281 0.00034827 3.95048217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89179173 stress="1.4760563656328696e-05 -4.0633909616964005e-06 2.7251115409610155e-06 -4.0633909616964005e-06 4.016198911195597e-06 9.278315391081757e-07 2.7251115409610155e-06 9.278315391081757e-07 2.1900712783138374e-05" free_energy=-20.89180933 pbc="T T T" -Sc 1.83779368 2.52901264 1.46520770 -0.00010073 0.00004082 -0.00016411 -S 4.16588153 2.52908612 2.56910437 0.00013090 0.00008217 0.00085521 -S 1.83763211 0.20060738 0.36187599 -0.00016937 -0.00006868 -0.00097219 -Na 4.16584137 0.20062912 1.46577568 0.00013920 -0.00005430 0.00028109 -4 -Lattice="3.09706903 -1.4e-07 -1.4e-07 0.0 3.09706903 -1.4e-07 0.0 0.0 4.77895019" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.32256426 stress="-1.0859405840669725 0.3840166734069473 -0.021130907317256496 0.3840166734069473 -2.101713314958141 -0.14515218412304523 -0.021130907317256496 -0.14515218412304523 -0.6329720881232322" free_energy=2.2987236 pbc="T T T" -Li 0.56498542 1.50115506 4.63632940 -0.23422121 0.80264985 -0.31089183 -S 1.33843090 0.54918414 2.98056931 0.48793619 13.51482835 21.28593528 -S 1.64741340 2.21459813 2.65788733 4.89568886 -11.46270177 -2.83502882 -Sc 0.00000000 1.23882761 1.91158012 -5.14940384 -2.85477642 -18.14001463 -4 -Lattice="3.58410555 -1.6e-07 -1.6e-07 0.0 3.58410555 -1.6e-07 0.0 0.0 3.58410555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.17514658 stress="-1.3999928878190757 -0.3852601757175759 -0.01647117628443677 -0.3852601757175759 -1.4256391853911143 -0.035846943310983065 -0.01647117628443677 -0.035846943310983065 -0.20992723445936828" free_energy=-5.19419692 pbc="T T T" -Li 1.59968157 1.35454223 2.84463688 -1.60119954 -0.40286930 3.92160365 -S 2.61061772 0.01991959 1.79188786 5.05463287 6.47009605 7.42218532 -S 1.28760920 2.70415808 1.42408463 -4.82966817 -0.90357107 -4.87516903 -Sc 3.22569500 1.79205292 1.43364243 1.37623484 -5.16365568 -6.46861995 +Lattice="5.00512092 -3.5e-07 -2.37484069 0.0 8.03338483 -3.5e-07 0.0 0.0 3.66518509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.728201866149902 pbc="T T T" +Li 1.51274254 3.69732622 2.40691587 7.51233816 5.47286177 3.71498442 +Li 2.18956552 0.48842241 1.98389775 -4.43511391 -2.13145876 0.00541404 +Li 4.07217169 6.38263579 1.39304477 2.03556967 -4.07989168 -3.21406317 +S 4.50460883 2.41001578 -1.52782835 -0.86479479 -10.62164688 -17.46809769 +S 1.00102418 6.42670795 1.57452395 -0.02622363 5.52810717 -2.23585153 +S 0.00000000 0.80333848 2.19911109 9.25149918 3.43287134 13.80579662 +S 3.50358464 4.01669265 1.66238866 1.84987962 5.63547039 -3.67962122 +S 0.00000000 4.82003090 1.83259274 -3.12660289 22.80954933 -5.13840199 +S 2.50256046 5.62336953 2.28697611 0.32852805 1.90098286 4.18950987 +Sc 2.50256046 2.41001560 1.55393898 -5.59725189 -5.62048626 -5.17979240 +Sc 4.00409674 0.00000028 -1.39879403 -4.71352482 -6.44933558 -8.12435627 +Sc 0.00000000 3.21335393 2.19911121 -2.21430087 -15.87701988 23.32447433 +4 +Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.438907623291016 pbc="T T T" +Sc 3.63386863 3.70308790 1.21994596 1.59308410 3.24671888 -3.80681920 +Li 1.82817645 0.84238207 2.04909431 1.34702682 -0.43335509 0.99870569 +S 0.22861593 1.85568666 1.80821599 -1.25481272 -4.61397600 -0.47073603 +S 2.07148918 2.90695907 2.50232909 -1.68529713 1.80061269 3.27884912 +4 +Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.211061477661133 pbc="T T T" +Sc 4.00597102 3.37193500 0.35108270 -0.00248334 0.00908456 0.00247860 +Li 1.94252705 1.29284706 2.41047668 -0.00181636 0.00041104 -0.00021780 +S -0.12545191 1.28293583 1.51134205 0.00302539 -0.00705388 0.37611318 +S 1.93910399 3.36039780 3.30668396 0.00127429 -0.00244166 -0.37837371 +4 +Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.211061477661133 pbc="T T T" +Sc 4.00597102 3.37193500 0.35108270 -0.00248334 0.00908456 0.00247860 +Li 1.94252705 1.29284706 2.41047668 -0.00181636 0.00041104 -0.00021780 +S -0.12545191 1.28293583 1.51134205 0.00302539 -0.00705388 0.37611318 +S 1.93910399 3.36039780 3.30668396 0.00127429 -0.00244166 -0.37837371 +4 +Lattice="2.60147593 -3.15956453 -1.98093386 0.0 4.09274053 -1.98093386 0.0 0.0 4.54693568" Properties=species:S:1:pos:R:3:forces:R:3 energy=23.226390838623047 pbc="T T T" +Li 0.23042675 2.87312543 -0.34747516 0.26050305 -0.13839784 0.55058253 +S 0.49790852 1.75882268 2.62274214 0.62364894 0.31349015 -0.45465177 +S 2.13689616 -2.57021271 2.67310598 2.96835065 52.26349258 40.44833755 +Sc 2.08118074 0.89055542 0.20730562 -3.85250401 -52.43857574 -40.54427719 +4 +Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.157344818115234 pbc="T T T" +Li 1.66473858 2.92261501 0.00000184 -0.17466205 -2.18690276 -0.92221648 +S 0.51083042 3.01116420 2.06998631 -3.98971629 -5.82355928 2.28053856 +S 3.58887900 1.28966628 1.90144455 2.41174030 4.77566624 1.36911297 +Sc 1.89828072 0.37965621 1.51862466 1.75263882 3.23479676 -2.72743487 +4 +Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.146221160888672 pbc="T T T" +Li 1.38184540 2.37507057 -0.12486391 0.53734171 -0.00152657 0.55862486 +S 0.16007734 3.31683327 2.28186003 -0.19926226 1.15218329 -0.69677663 +S 3.95622423 1.43437809 2.28163701 -0.21424514 -1.14980674 -0.70796371 +Sc 2.16458182 0.47681981 1.05142420 -0.12383440 -0.00084960 0.84611583 +4 +Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.146221160888672 pbc="T T T" +Li 1.38184540 2.37507057 -0.12486391 0.53734171 -0.00152657 0.55862486 +S 0.16007734 3.31683327 2.28186003 -0.19926226 1.15218329 -0.69677663 +S 3.95622423 1.43437809 2.28163701 -0.21424514 -1.14980674 -0.70796371 +Sc 2.16458182 0.47681981 1.05142420 -0.12383440 -0.00084960 0.84611583 +4 +Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.695253372192383 pbc="T T T" +Li 1.43958529 2.78537758 3.26603516 1.08181345 0.15089461 0.32409236 +S 4.19613840 1.03918157 1.82780984 5.22447681 1.48676109 -0.03021839 +S 3.01661339 2.75161330 1.78883077 -3.86273384 -1.20435560 -0.27002043 +Sc 1.09834834 1.24778178 1.75545979 -2.44355583 -0.43330014 -0.02385306 +4 +Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.708779335021973 pbc="T T T" +Li 1.97163879 3.12041999 2.79621346 0.28671238 -0.04573537 -0.01369291 +S 3.94294423 0.85078105 3.30635782 1.15535951 0.85854220 0.85997373 +S 3.54663324 2.41299904 1.71361652 -0.47311521 -0.55855203 -0.94892681 +Sc 0.28946916 1.43975415 0.82194776 -0.96895683 -0.25425473 0.10264617 +4 +Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.708779335021973 pbc="T T T" +Li 1.97163879 3.12041999 2.79621346 0.28671238 -0.04573537 -0.01369291 +S 3.94294423 0.85078105 3.30635782 1.15535951 0.85854220 0.85997373 +S 3.54663324 2.41299904 1.71361652 -0.47311521 -0.55855203 -0.94892681 +Sc 0.28946916 1.43975415 0.82194776 -0.96895683 -0.25425473 0.10264617 +4 +Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.25356674194336 pbc="T T T" +Li 4.35290174 2.45097522 1.54873496 2.19264174 -2.41899323 -0.62334418 +S 0.78235735 0.34038433 1.29609926 -6.86833763 0.83490658 -0.43331346 +S 1.93127125 2.08942399 1.23074988 0.20423126 2.24826002 -2.48390365 +Sc 2.93415494 0.36136716 1.84123912 4.47146320 -0.66417378 3.54056120 +4 +Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.603927612304688 pbc="T T T" +Li 4.49090801 2.21419908 1.47940142 1.43762589 -0.00130456 0.00079154 +S 0.50935037 0.40742270 1.47917940 -0.69651604 -0.00349586 0.00007659 +S 1.90497848 2.21366820 1.47910472 -0.53709221 0.00201812 -0.00025979 +Sc 3.09544837 0.40686070 1.47913771 -0.20401755 0.00278230 -0.00060833 +4 +Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.603927612304688 pbc="T T T" +Li 4.49090801 2.21419908 1.47940142 1.43762589 -0.00130456 0.00079154 +S 0.50935037 0.40742270 1.47917940 -0.69651604 -0.00349586 0.00007659 +S 1.90497848 2.21366820 1.47910472 -0.53709221 0.00201812 -0.00025979 +Sc 3.09544837 0.40686070 1.47913771 -0.20401755 0.00278230 -0.00060833 +4 +Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.093343734741211 pbc="T T T" +Li 0.86439116 0.16389148 3.98129434 -1.18386066 -1.21361434 3.04318833 +S 1.63026100 0.83764300 2.26069449 0.28845936 7.34933853 -5.55385065 +S 2.68760907 3.86825634 2.80741082 4.69665861 -7.55683994 1.00793052 +Sc 0.00000000 2.02473121 2.79528982 -3.80125904 1.42111588 1.50273132 +4 +Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.504575729370117 pbc="T T T" +Li 0.79658634 -0.05960398 3.91481308 0.05597994 0.13969012 0.07838561 +S 1.76578657 1.45535876 2.06301472 -0.18064715 0.11831811 -0.22652748 +S 3.08010704 3.54321359 2.77861081 0.30354428 0.24861795 0.18817280 +Sc -0.46021873 1.95555364 3.08825086 -0.17887706 -0.50662589 -0.04003091 +4 +Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.504575729370117 pbc="T T T" +Li 0.79658634 -0.05960398 3.91481308 0.05597994 0.13969012 0.07838561 +S 1.76578657 1.45535876 2.06301472 -0.18064715 0.11831811 -0.22652748 +S 3.08010704 3.54321359 2.77861081 0.30354428 0.24861795 0.18817280 +Sc -0.46021873 1.95555364 3.08825086 -0.17887706 -0.50662589 -0.04003091 +4 +Lattice="2.9479152 -1.3e-07 -1.3e-07 0.0 2.9479152 -1.3e-07 0.0 0.0 7.69758485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.424062728881836 pbc="T T T" +Sc 0.59681640 0.63841493 5.07234396 -8.48855400 -1.59927821 11.95412064 +Li 0.17582254 2.14061685 3.33489917 5.09240437 -0.46242455 -6.26460743 +S 1.93142770 0.62758034 3.44875360 -1.55180049 0.02538210 -10.66249275 +S 1.76874912 2.06354071 4.61855105 4.94794941 2.03632140 4.97298098 +16 +Lattice="6.50577813 -2.8e-07 -2.8e-07 0.0 8.93602026 -3.9e-07 0.0 0.0 5.59818554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.64201354980469 pbc="T T T" +Sc 4.90218091 4.89804875 3.99569986 -0.81472218 -0.83269852 -0.38053089 +Sc 0.54214816 5.21267843 0.46651519 2.50195599 -1.80912375 1.19975185 +Sc 3.79503722 2.23400490 3.26560795 3.23295665 -1.11355531 -1.68475914 +Sc 5.96362997 7.44668326 5.13166952 0.22157961 2.93019772 -0.37034303 +S 2.71074091 0.74466821 1.39954624 -0.28806239 1.51604748 0.71192002 +S 4.33718544 0.74466814 5.13166988 0.00906748 -1.15779865 0.01392403 +S 1.62644453 7.44668345 1.39954599 -1.97488856 -0.10609353 -1.82514167 +S 5.42148175 -0.00000023 3.26560798 0.75410455 0.63513196 -0.12133700 +S 1.62644453 2.23400499 2.79909260 -2.48601437 -1.67702198 0.25522786 +S 0.00000000 2.97867339 0.46651531 -0.93309081 0.53556210 -1.16101468 +S 2.71074091 4.46801001 2.33257702 0.62651449 0.29842067 -0.48855576 +S 3.25288907 6.70201505 3.26560778 1.38854706 -0.47519106 1.58048427 +Li 1.62644453 -0.00000007 4.19863908 0.62187505 0.33445260 -0.43486980 +Li 5.96362997 6.70201494 2.33257678 -0.16255945 1.12460303 0.30913806 +Li 2.71074091 2.97867327 -0.00000025 -0.76295614 0.02502447 1.42049611 +Li 3.79503722 6.70201503 0.46651499 -1.93430674 -0.22795705 0.97561014 +16 +Lattice="6.50577813 -2.8e-07 -2.8e-07 0.0 8.93602026 -3.9e-07 0.0 0.0 5.59818554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.64201354980469 pbc="T T T" +Sc 4.90218091 4.89804875 3.99569986 -0.81472218 -0.83269852 -0.38053089 +Sc 0.54214816 5.21267843 0.46651519 2.50195599 -1.80912375 1.19975185 +Sc 3.79503722 2.23400490 3.26560795 3.23295665 -1.11355531 -1.68475914 +Sc 5.96362997 7.44668326 5.13166952 0.22157961 2.93019772 -0.37034303 +S 2.71074091 0.74466821 1.39954624 -0.28806239 1.51604748 0.71192002 +S 4.33718544 0.74466814 5.13166988 0.00906748 -1.15779865 0.01392403 +S 1.62644453 7.44668345 1.39954599 -1.97488856 -0.10609353 -1.82514167 +S 5.42148175 -0.00000023 3.26560798 0.75410455 0.63513196 -0.12133700 +S 1.62644453 2.23400499 2.79909260 -2.48601437 -1.67702198 0.25522786 +S 0.00000000 2.97867339 0.46651531 -0.93309081 0.53556210 -1.16101468 +S 2.71074091 4.46801001 2.33257702 0.62651449 0.29842067 -0.48855576 +S 3.25288907 6.70201505 3.26560778 1.38854706 -0.47519106 1.58048427 +Li 1.62644453 -0.00000007 4.19863908 0.62187505 0.33445260 -0.43486980 +Li 5.96362997 6.70201494 2.33257678 -0.16255945 1.12460303 0.30913806 +Li 2.71074091 2.97867327 -0.00000025 -0.76295614 0.02502447 1.42049611 +Li 3.79503722 6.70201503 0.46651499 -1.93430674 -0.22795705 0.97561014 +16 +Lattice="4.20416602 -3.1e-07 -2.34587532 0.0 10.45943507 -4.6e-07 0.0 0.0 8.6698533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.23480987548828 pbc="T T T" +Sc 1.39351098 6.12310182 5.15011475 -0.77544802 -0.33798954 -1.19622993 +Sc 1.05104150 8.71619578 3.74845744 0.17332929 3.60999584 -1.44833457 +Sc 1.40138866 3.48647822 6.44291914 -0.78794128 -1.83684993 -2.47466445 +Sc 1.40138866 0.87161945 -0.78195847 0.19524553 -2.32797241 2.31835127 +S 2.10208301 6.10133693 0.99452540 0.54098523 1.17875063 -0.05405316 +S 2.10208301 8.71619570 -0.45045030 -0.88702285 1.48825455 -1.97271681 +S 0.35034715 6.97295672 2.69446116 -0.17762443 -0.97995639 -0.24194220 +S 1.75173586 -0.00000013 1.91250301 -0.36057842 -0.51642871 0.20915435 +S 1.75173586 2.61485864 3.35747848 -0.60079139 1.70890927 1.58516920 +S 1.40138866 3.48647822 0.66301699 -0.82714164 -2.32407522 -0.64556748 +S 1.40138866 5.22971743 -0.78195866 -0.19488969 2.87394762 0.62491548 +S 0.70069435 4.35809793 2.49897165 1.02134895 -3.12948704 0.95565337 +Li 0.00000000 8.71619586 6.50238959 0.09398466 -0.23232299 0.51855224 +Li 3.50347167 1.74323895 -1.95489617 1.00123036 0.45886639 0.21806994 +Li 2.45243016 9.58781533 5.85645004 0.82429749 0.13838939 0.85162663 +Li 3.50347167 6.97295649 -1.95489640 0.76101643 0.22796859 0.75201637 +16 +Lattice="5.10381755 -0.12145253 -3.01152601 -0.60715173 11.30079484 -0.59683175 -1.43459867 -0.30804182 8.56009551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.77925109863281 pbc="T T T" +Sc 0.13403352 6.74115742 4.44379540 -0.23880191 0.75655484 -0.48812446 +Sc 0.52437741 9.55873916 2.17435105 -0.38646558 0.16728222 -0.24958058 +Sc 0.27565972 3.57474888 5.94667209 0.12395179 0.32175881 -0.12289076 +Sc 2.12733852 0.52916548 -0.43772515 0.39861360 -0.02431028 0.21825847 +S 1.48883320 6.41580853 0.19384407 0.22224362 -0.44254300 0.25339621 +S 1.63495742 9.57898845 -1.89174098 0.02806692 -0.07374939 -0.09696734 +S -0.59268575 7.52487127 2.30490909 -0.19703820 0.45542201 0.02098769 +S 1.65479751 0.36198839 1.87045953 0.13017127 -0.03349024 -0.22581744 +S 0.35486353 2.43827193 3.85691590 -0.23872255 -0.48498496 -0.06788079 +S 0.74541569 2.40697732 -1.02737057 -0.15580493 0.11330065 -0.19754937 +S 1.74058459 6.21459455 -1.84027297 -0.17231880 -0.13521472 0.75147831 +S 0.31218162 4.52009096 3.48004834 0.09903815 -0.36104643 0.20867363 +Li -1.87997133 9.03131854 6.01350235 0.18793276 -0.32423729 -0.36486396 +Li 4.16409545 1.78446891 -2.70663540 -0.19488971 -0.00721301 0.23813212 +Li 1.65495643 9.86296750 5.08689662 0.36721486 0.18054812 0.10714800 +Li 4.65708653 7.40171574 -3.12016867 0.02680861 -0.10807750 0.01560033 +16 +Lattice="5.10381755 -0.12145253 -3.01152601 -0.60715173 11.30079484 -0.59683175 -1.43459867 -0.30804182 8.56009551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.77925109863281 pbc="T T T" +Sc 0.13403352 6.74115742 4.44379540 -0.23880191 0.75655484 -0.48812446 +Sc 0.52437741 9.55873916 2.17435105 -0.38646558 0.16728222 -0.24958058 +Sc 0.27565972 3.57474888 5.94667209 0.12395179 0.32175881 -0.12289076 +Sc 2.12733852 0.52916548 -0.43772515 0.39861360 -0.02431028 0.21825847 +S 1.48883320 6.41580853 0.19384407 0.22224362 -0.44254300 0.25339621 +S 1.63495742 9.57898845 -1.89174098 0.02806692 -0.07374939 -0.09696734 +S -0.59268575 7.52487127 2.30490909 -0.19703820 0.45542201 0.02098769 +S 1.65479751 0.36198839 1.87045953 0.13017127 -0.03349024 -0.22581744 +S 0.35486353 2.43827193 3.85691590 -0.23872255 -0.48498496 -0.06788079 +S 0.74541569 2.40697732 -1.02737057 -0.15580493 0.11330065 -0.19754937 +S 1.74058459 6.21459455 -1.84027297 -0.17231880 -0.13521472 0.75147831 +S 0.31218162 4.52009096 3.48004834 0.09903815 -0.36104643 0.20867363 +Li -1.87997133 9.03131854 6.01350235 0.18793276 -0.32423729 -0.36486396 +Li 4.16409545 1.78446891 -2.70663540 -0.19488971 -0.00721301 0.23813212 +Li 1.65495643 9.86296750 5.08689662 0.36721486 0.18054812 0.10714800 +Li 4.65708653 7.40171574 -3.12016867 0.02680861 -0.10807750 0.01560033 12 -Lattice="5.00512092 -3.5e-07 -2.37484069 0.0 8.03338483 -3.5e-07 0.0 0.0 3.66518509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.60690058 stress="-0.6407258494680939 -0.1081601101340949 -0.259093618619104 -0.1081601101340949 -1.0465404172498582 -0.1450087261752659 -0.259093618619104 -0.1450087261752659 -0.538618078766563" free_energy=-13.66770474 pbc="T T T" -Li 1.51274254 3.69732622 2.40691587 4.13929621 2.89230662 3.79273344 -Li 2.18956552 0.48842241 1.98389775 -3.30503064 -1.63735920 -0.13452496 -Li 4.07217169 6.38263579 1.39304477 2.00980887 -1.93766701 -3.32328941 -S 4.50460883 2.41001578 -1.52782835 -3.24699952 -18.14755364 -25.41508774 -S 1.00102418 6.42670795 1.57452395 -3.18161326 5.43556731 -3.16652479 -S 0.00000000 0.80333848 2.19911109 12.96194342 6.95968363 17.17542932 -S 3.50358464 4.01669265 1.66238866 3.09991691 10.23193439 -2.68898967 -S 0.00000000 4.82003090 1.83259274 -1.11013573 31.32132897 -5.74743463 -S 2.50256046 5.62336953 2.28697611 2.99967738 1.87305333 4.35579985 -Sc 2.50256046 2.41001560 1.55393898 -9.23970990 -12.09547157 -4.64923780 -Sc 4.00409674 0.00000028 -1.39879403 -9.29349402 -8.66767636 -12.04091487 -Sc 0.00000000 3.21335393 2.19911121 4.16634027 -16.22814645 31.84204126 +Lattice="5.33551287 -2.3e-07 -2.3e-07 0.0 5.33551287 -2.3e-07 0.0 0.0 5.33551287" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.63127326965332 pbc="T T T" +Li 4.03184924 3.77151093 2.49417725 -7.80484867 6.08296251 -5.96030998 +Li 4.38878720 0.79175001 2.83013673 -5.06116343 -5.10288906 -0.09887613 +Li 2.35452768 1.46653108 2.92121858 -1.01244068 0.56954324 3.71105146 +S 1.60065386 4.26841039 3.20130800 10.94681644 3.46178699 13.52877998 +S 0.53355129 2.66775647 2.13420528 11.74017620 0.02677897 -19.33220863 +S 0.53355129 0.00000003 2.13420518 1.18936098 -7.00606918 -27.86131668 +S 2.66775643 0.00000010 2.13420525 5.40422821 -0.87136734 -3.24285936 +S 3.73485901 2.13420531 2.13420543 -7.18087101 -4.44892454 -14.75061131 +S 2.13420515 3.20130779 2.13420540 7.99595451 -3.43925738 -9.61403847 +Sc 0.00000000 4.26841030 3.20130791 -12.28882790 3.84393358 11.28495312 +Sc 4.80196158 2.66775665 3.20130804 -8.30387592 -5.95840979 31.79875946 +Sc 0.53355129 1.06710260 3.20130781 4.37548780 12.84191132 20.53668022 12 -Lattice="5.00512092 -3.5e-07 -2.37484069 0.0 8.03338483 -3.5e-07 0.0 0.0 3.66518509" Properties=species:S:1:pos:R:3 pbc="T T T" -Li 1.51274254 3.69732622 2.40691587 -Li 2.18956552 0.48842241 1.98389775 -Li 4.07217169 6.38263579 1.39304477 -S 4.50460883 2.41001578 -1.52782835 -S 1.00102418 6.42670795 1.57452395 -S 0.00000000 0.80333848 2.19911109 -S 3.50358464 4.01669265 1.66238866 -S 0.00000000 4.82003090 1.83259274 -S 2.50256046 5.62336953 2.28697611 -Sc 2.50256046 2.41001560 1.55393898 -Sc 4.00409674 0.00000028 -1.39879403 -Sc 0.00000000 3.21335393 2.19911121 -4 -Lattice="3.63072895 -1.6e-07 -1.6e-07 0.0 3.63072895 -1.6e-07 0.0 0.0 3.63072895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.98070689 stress="-1.4408305528870693 -0.2144396320353547 0.37009290245037135 -0.2144396320353547 -1.0846668609683412 0.07436234224321045 0.37009290245037135 0.07436234224321045 -0.4039910000414357" free_energy=-3.99632121 pbc="T T T" -Li 1.19165034 3.40642225 2.32626302 -4.46621641 0.13531716 5.69168384 -S 3.52508222 1.44616029 2.25374225 -15.28003998 -3.19558417 17.06298444 -S 2.54943535 2.83863750 1.36827232 12.91998537 19.53541230 -8.54775892 -Sc 1.45229158 1.45229162 1.45229171 6.82627102 -16.47514529 -14.20690936 -4 -Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94381892 stress="-0.2914663239792046 0.06916864179722276 0.02196428046267994 0.06916864179722276 -0.27857177715347176 0.02841405909872081 0.02196428046267994 0.02841405909872081 -0.05006792068276822" free_energy=-17.94387839 pbc="T T T" -Sc 3.63386863 3.70308790 1.21994596 1.19435470 4.64771322 -4.83034154 -Li 1.82817645 0.84238207 2.04909431 1.62315329 -0.32768215 0.94786352 -S 0.22861593 1.85568666 1.80821599 -1.75816328 -6.45410967 -0.41984195 -S 2.07148918 2.90695907 2.50232909 -1.05934470 2.13407860 4.30231997 -4 -Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.81193096 stress="-0.080010343882057 0.0005381588014743799 -0.00024449698922981565 0.0005381588014743799 -0.08013552465014225 -1.7367473497463733e-05 -0.00024449698922981565 -1.7367473497463733e-05 -0.05074703728943591" free_energy=-23.8119312 pbc="T T T" -Sc 4.00597102 3.37193500 0.35108270 0.00676330 0.00245194 0.00284629 -Li 1.94252705 1.29284706 2.41047668 0.00048240 -0.00422181 -0.00367973 -S -0.12545191 1.28293583 1.51134205 -0.00799986 0.00074129 0.00126095 -S 1.93910399 3.36039780 3.30668396 0.00075415 0.00102857 -0.00042751 -4 -Lattice="4.14297836 0.01371664 0.01376228 0.0 4.14300107 0.01376228 0.0 0.0 4.14302393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.81193096 stress="-0.080010343882057 0.0005381588014743799 -0.00024449698922981565 0.0005381588014743799 -0.08013552465014225 -1.7367473497463733e-05 -0.00024449698922981565 -1.7367473497463733e-05 -0.05074703728943591" free_energy=-23.8119312 pbc="T T T" -Sc 4.00597102 3.37193500 0.35108270 0.00676330 0.00245194 0.00284629 -Li 1.94252705 1.29284706 2.41047668 0.00048240 -0.00422181 -0.00367973 -S -0.12545191 1.28293583 1.51134205 -0.00799986 0.00074129 0.00126095 -S 1.93910399 3.36039780 3.30668396 0.00075415 0.00102857 -0.00042751 -4 -Lattice="2.60147593 -3.15956453 -1.98093386 0.0 4.09274053 -1.98093386 0.0 0.0 4.54693568" Properties=species:S:1:pos:R:3:forces:R:3 energy=48.12279898 stress="-0.03085713083574662 -0.12667245211621053 -0.13093024274393408 -0.12667245211621053 -1.479467469470642 -1.0675407161577277 -0.13093024274393408 -1.0675407161577277 -0.9588671322471966" free_energy=48.10023801 pbc="T T T" -Li 0.23042675 2.87312543 -0.34747516 -0.48879069 1.60471636 3.51300688 -S 0.49790852 1.75882268 2.62274214 0.84094846 -1.37257840 -1.60179899 -S 2.13689616 -2.57021271 2.67310598 9.71137445 107.09664278 78.77160078 -Sc 2.08118074 0.89055542 0.20730562 -10.06353223 -107.32878074 -80.68280867 -4 -Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82451085 stress="-0.6693047291406339 -0.4221630582727325 0.008079103128802815 -0.4221630582727325 -0.6924722493054619 -0.0029773851821767888 0.008079103128802815 -0.0029773851821767888 -0.1890951952030881" free_energy=-10.84031968 pbc="T T T" -Li 1.66473858 2.92261501 0.00000184 0.23868531 -2.28771672 -1.02418522 -S 0.51083042 3.01116420 2.06998631 -8.97601513 -5.29819553 3.82547836 -S 3.58887900 1.28966628 1.90144455 5.37787409 2.37982279 1.41487879 -Sc 1.89828072 0.37965621 1.51862466 3.35945572 5.20608946 -4.21617194 -4 -Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.71638183 stress="-0.05990464229972117 -9.253730086634904e-06 -0.08847547485696029 -9.253730086634904e-06 -0.7419580082166183 4.3620016103532955e-05 -0.08847547485696029 4.3620016103532955e-05 -0.05335874908554901" free_energy=-15.7697124 pbc="T T T" -Li 1.38184540 2.37507057 -0.12486391 -0.00413297 0.00007249 -0.00233519 -S 0.16007734 3.31683327 2.28186003 0.00626271 -0.00276106 0.00225275 -S 3.95622423 1.43437809 2.28163701 -0.00120540 0.00099265 -0.00441821 -Sc 2.16458182 0.47681981 1.05142420 -0.00092434 0.00169591 0.00450066 -4 -Lattice="3.79656143 -1.7e-07 -1.7e-07 0.0 3.79656143 -1.7e-07 0.0 0.0 3.79656143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.71638183 stress="-0.05990464229972117 -9.253730086634904e-06 -0.08847547485696029 -9.253730086634904e-06 -0.7419580082166183 4.3620016103532955e-05 -0.08847547485696029 4.3620016103532955e-05 -0.05335874908554901" free_energy=-15.7697124 pbc="T T T" -Li 1.38184540 2.37507057 -0.12486391 -0.00413297 0.00007249 -0.00233519 -S 0.16007734 3.31683327 2.28186003 0.00626271 -0.00276106 0.00225275 -S 3.95622423 1.43437809 2.28163701 -0.00120540 0.00099265 -0.00441821 -Sc 2.16458182 0.47681981 1.05142420 -0.00092434 0.00169591 0.00450066 -4 -Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.66566046 stress="-0.16856277001167935 -0.008232138191739615 -0.010571825009868476 -0.008232138191739615 -0.4123431147997438 -0.0027852739155385885 -0.010571825009868476 -0.0027852739155385885 -0.2680787438999934" free_energy=-13.6710404 pbc="T T T" -Li 1.43958529 2.78537758 3.26603516 1.04275580 0.14414291 0.43009437 -S 4.19613840 1.03918157 1.82780984 6.04786486 0.69453530 -0.10185363 -S 3.01661339 2.75161330 1.78883077 -2.95392934 -0.70265911 -0.55298297 -Sc 1.09834834 1.24778178 1.75545979 -4.13669132 -0.13601910 0.22474223 -4 -Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.85128015 stress="-0.18767588685063907 0.03318415847527014 0.07834489335971218 0.03318415847527014 -0.2291721154292355 0.0014906055855486867 0.07834489335971218 0.0014906055855486867 -0.2505977510641254" free_energy=-15.90640822 pbc="T T T" -Li 1.97163879 3.12041999 2.79621346 0.00532801 -0.00553849 0.00639557 -S 3.94294423 0.85078105 3.30635782 0.00550656 -0.00089598 -0.00151987 -S 3.54663324 2.41299904 1.71361652 -0.00907453 -0.00144359 -0.00295391 -Sc 0.28946916 1.43975415 0.82194776 -0.00176004 0.00787806 -0.00192178 -4 -Lattice="5.4917417 -2e-07 1.10429901 0.0 3.11945431 -1.4e-07 0.0 0.0 3.06919984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.85128015 stress="-0.18767588685063907 0.03318415847527014 0.07834489335971218 0.03318415847527014 -0.2291721154292355 0.0014906055855486867 0.07834489335971218 0.0014906055855486867 -0.2505977510641254" free_energy=-15.90640822 pbc="T T T" -Li 1.97163879 3.12041999 2.79621346 0.00532801 -0.00553849 0.00639557 -S 3.94294423 0.85078105 3.30635782 0.00550656 -0.00089598 -0.00151987 -S 3.54663324 2.41299904 1.71361652 -0.00907453 -0.00144359 -0.00295391 -Sc 0.28946916 1.43975415 0.82194776 -0.00176004 0.00787806 -0.00192178 -4 -Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.48243046 stress="-0.3142181147972472 0.0006313369742562655 -0.04986319399674516 0.0006313369742562655 -0.5757357650490564 0.026413518653685752 -0.04986319399674516 0.026413518653685752 -0.14819033480306792" free_energy=-14.51589808 pbc="T T T" -Li 4.35290174 2.45097522 1.54873496 0.87900838 -2.68284490 -0.31398167 -S 0.78235735 0.34038433 1.29609926 -5.57462361 0.83840472 0.07481952 -S 1.93127125 2.08942399 1.23074988 -0.15480197 2.51371064 -3.52014524 -Sc 2.93415494 0.36136716 1.84123912 4.85041719 -0.66927046 3.75930739 -4 -Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.44779627 stress="-0.2889413609648398 2.2407810433579886e-05 -5.317778258270788e-06 2.2407810433579886e-05 -0.6105474356451177 2.936942119184367e-07 -5.317778258270788e-06 2.936942119184367e-07 -0.11708795496362295" free_energy=-15.50436619 pbc="T T T" -Li 4.49090801 2.21419908 1.47940142 0.00050008 -0.00138462 0.00106114 -S 0.50935037 0.40742270 1.47917940 -0.00061655 -0.00155047 -0.00020567 -S 1.90497848 2.21366820 1.47910472 -0.00013006 0.00021497 -0.00070727 -Sc 3.09544837 0.40686070 1.47913771 0.00024654 0.00272013 -0.00014820 -4 -Lattice="4.89025823 -2.1e-07 -2.1e-07 0.0 3.61367033 -1.6e-07 0.0 0.0 3.06873165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.44779627 stress="-0.2889413609648398 2.2407810433579886e-05 -5.317778258270788e-06 2.2407810433579886e-05 -0.6105474356451177 2.936942119184367e-07 -5.317778258270788e-06 2.936942119184367e-07 -0.11708795496362295" free_energy=-15.50436619 pbc="T T T" -Li 4.49090801 2.21419908 1.47940142 0.00050008 -0.00138462 0.00106114 -S 0.50935037 0.40742270 1.47917940 -0.00061655 -0.00155047 -0.00020567 -S 1.90497848 2.21366820 1.47910472 -0.00013006 0.00021497 -0.00070727 -Sc 3.09544837 0.40686070 1.47913771 0.00024654 0.00272013 -0.00014820 -4 -Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.03440489 stress="-0.676020708721354 0.34357063497477797 -0.15720296693272034 0.34357063497477797 -0.7266234186956875 0.16945400393149965 -0.15720296693272034 0.16945400393149965 -0.2921909440148036" free_energy=-10.05982278 pbc="T T T" -Li 0.86439116 0.16389148 3.98129434 -0.69520085 -1.52694926 2.66838066 -S 1.63026100 0.83764300 2.26069449 -7.34476551 16.61493101 -12.12824202 -S 2.68760907 3.86825634 2.80741082 13.10749148 -17.16329097 6.10127837 -Sc 0.00000000 2.02473121 2.79528982 -5.06752511 2.07530922 3.35858298 -4 -Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.7820739 stress="-0.18837095691691172 -0.023551192827391935 -0.1154345717562976 -0.023551192827391935 -0.2673385071903803 0.03185877136598897 -0.1154345717562976 0.03185877136598897 -0.08699907998307999" free_energy=-17.83750931 pbc="T T T" -Li 0.79658634 -0.05960398 3.91481308 -0.00156545 -0.00227085 -0.00211494 -S 1.76578657 1.45535876 2.06301472 0.00135904 -0.00080642 -0.00075747 -S 3.08010704 3.54321359 2.77861081 -0.00404158 0.00743976 0.00438132 -Sc -0.46021873 1.95555364 3.08825086 0.00424799 -0.00436250 -0.00150892 -4 -Lattice="2.75059311 -8e-08 1.28023949 0.0 4.04946241 -1.8e-07 0.0 0.0 4.65881621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.7820739 stress="-0.18837095691691172 -0.023551192827391935 -0.1154345717562976 -0.023551192827391935 -0.2673385071903803 0.03185877136598897 -0.1154345717562976 0.03185877136598897 -0.08699907998307999" free_energy=-17.83750931 pbc="T T T" -Li 0.79658634 -0.05960398 3.91481308 -0.00156545 -0.00227085 -0.00211494 -S 1.76578657 1.45535876 2.06301472 0.00135904 -0.00080642 -0.00075747 -S 3.08010704 3.54321359 2.77861081 -0.00404158 0.00743976 0.00438132 -Sc -0.46021873 1.95555364 3.08825086 0.00424799 -0.00436250 -0.00150892 -4 -Lattice="2.9479152 -1.3e-07 -1.3e-07 0.0 2.9479152 -1.3e-07 0.0 0.0 7.69758485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.73155696 stress="-0.6752144720847497 -0.028615852512632045 0.18796845739118653 -0.028615852512632045 -0.8986264113572566 -0.0014644855314568327 0.18796845739118653 -0.0014644855314568327 -0.44515479676883324" free_energy=-5.74637339 pbc="T T T" -Sc 0.59681640 0.63841493 5.07234396 -13.61647374 -2.77186536 13.04810137 -Li 0.17582254 2.14061685 3.33489917 3.89945802 -0.56785452 -5.61328900 -S 1.93142770 0.62758034 3.44875360 1.18678526 -0.53509873 -14.44068508 -S 1.76874912 2.06354071 4.61855105 8.53023047 3.87481862 7.00587271 -16 -Lattice="6.50577813 -2.8e-07 -2.8e-07 0.0 8.93602026 -3.9e-07 0.0 0.0 5.59818554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.97622753 stress="-0.02162256919134293 -0.024162566353433588 0.015023280846515772 -0.024162566353433588 -0.03893732137275237 -0.0010126776779390638 0.015023280846515772 -0.0010126776779390638 -0.007705330960225681" free_energy=-77.06404937 pbc="T T T" -Sc 4.90218091 4.89804875 3.99569986 -0.75666566 -0.31333048 0.05860277 -Sc 0.54214816 5.21267843 0.46651519 1.67065590 -0.55194579 0.16641698 -Sc 3.79503722 2.23400490 3.26560795 2.49931117 -0.89202121 -1.70463757 -Sc 5.96362997 7.44668326 5.13166952 0.41977116 2.45822807 -0.05217631 -S 2.71074091 0.74466821 1.39954624 0.48267114 1.88180379 0.22286458 -S 4.33718544 0.74466814 5.13166988 -0.56644385 -1.08333107 0.97024772 -S 1.62644453 7.44668345 1.39954599 -3.08702093 -1.48106504 -2.42620622 -S 5.42148175 -0.00000023 3.26560798 1.49139052 0.27307538 -0.59392439 -S 1.62644453 2.23400499 2.79909260 -1.95634656 -0.69898301 0.30554391 -S 0.00000000 2.97867339 0.46651531 -0.67927176 0.39342080 -0.86554590 -S 2.71074091 4.46801001 2.33257702 0.15587722 0.28696316 0.49514171 -S 3.25288907 6.70201505 3.26560778 2.01204327 -1.10352478 1.57114211 -Li 1.62644453 -0.00000007 4.19863908 0.51583646 0.30807537 -0.23754258 -Li 5.96362997 6.70201494 2.33257678 -0.03570629 1.09521470 0.46439469 -Li 2.71074091 2.97867327 -0.00000025 -0.60388358 -0.20927378 0.91145291 -Li 3.79503722 6.70201503 0.46651499 -1.56221822 -0.36330612 0.71422557 -16 -Lattice="6.50577813 -2.8e-07 -2.8e-07 0.0 8.93602026 -3.9e-07 0.0 0.0 5.59818554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.97622753 stress="-0.02162256919134293 -0.024162566353433588 0.015023280846515772 -0.024162566353433588 -0.03893732137275237 -0.0010126776779390638 0.015023280846515772 -0.0010126776779390638 -0.007705330960225681" free_energy=-77.06404937 pbc="T T T" -Sc 4.90218091 4.89804875 3.99569986 -0.75666566 -0.31333048 0.05860277 -Sc 0.54214816 5.21267843 0.46651519 1.67065590 -0.55194579 0.16641698 -Sc 3.79503722 2.23400490 3.26560795 2.49931117 -0.89202121 -1.70463757 -Sc 5.96362997 7.44668326 5.13166952 0.41977116 2.45822807 -0.05217631 -S 2.71074091 0.74466821 1.39954624 0.48267114 1.88180379 0.22286458 -S 4.33718544 0.74466814 5.13166988 -0.56644385 -1.08333107 0.97024772 -S 1.62644453 7.44668345 1.39954599 -3.08702093 -1.48106504 -2.42620622 -S 5.42148175 -0.00000023 3.26560798 1.49139052 0.27307538 -0.59392439 -S 1.62644453 2.23400499 2.79909260 -1.95634656 -0.69898301 0.30554391 -S 0.00000000 2.97867339 0.46651531 -0.67927176 0.39342080 -0.86554590 -S 2.71074091 4.46801001 2.33257702 0.15587722 0.28696316 0.49514171 -S 3.25288907 6.70201505 3.26560778 2.01204327 -1.10352478 1.57114211 -Li 1.62644453 -0.00000007 4.19863908 0.51583646 0.30807537 -0.23754258 -Li 5.96362997 6.70201494 2.33257678 -0.03570629 1.09521470 0.46439469 -Li 2.71074091 2.97867327 -0.00000025 -0.60388358 -0.20927378 0.91145291 -Li 3.79503722 6.70201503 0.46651499 -1.56221822 -0.36330612 0.71422557 -16 -Lattice="4.20416602 -3.1e-07 -2.34587532 0.0 10.45943507 -4.6e-07 0.0 0.0 8.6698533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.9554354 stress="-0.005341077218894342 -0.007202891011003324 0.012202719747737815 -0.007202891011003324 -0.02581732638149853 -0.011583472813835732 0.012202719747737815 -0.011583472813835732 0.006753550151416615" free_energy=-69.09451929 pbc="T T T" -Sc 1.39351098 6.12310182 5.15011475 -0.97353855 0.14592873 -1.01961567 -Sc 1.05104150 8.71619578 3.74845744 0.24977400 3.49315882 -1.04636376 -Sc 1.40138866 3.48647822 6.44291914 -0.85101286 -1.59469819 -1.72484332 -Sc 1.40138866 0.87161945 -0.78195847 0.21041518 -1.69353767 2.40193560 -S 2.10208301 6.10133693 0.99452540 0.44407224 0.74202593 0.08437825 -S 2.10208301 8.71619570 -0.45045030 -1.07707215 1.61048147 -1.80999962 -S 0.35034715 6.97295672 2.69446116 -0.50780209 -1.57744703 0.18672012 -S 1.75173586 -0.00000013 1.91250301 -0.04087041 -0.15526325 0.18691875 -S 1.75173586 2.61485864 3.35747848 -0.30274883 0.92443207 0.74260110 -S 1.40138866 3.48647822 0.66301699 0.11822255 -4.39190214 -1.56067249 -S 1.40138866 5.22971743 -0.78195866 0.14262410 2.95122793 -0.94892857 -S 0.70069435 4.35809793 2.49897165 0.04923449 -1.10992592 1.80130448 -Li 0.00000000 8.71619586 6.50238959 0.30676463 -0.38107386 0.59555334 -Li 3.50347167 1.74323895 -1.95489617 0.99321946 0.65394240 0.42484485 -Li 2.45243016 9.58781533 5.85645004 0.62201538 -0.05872477 0.98698003 -Li 3.50347167 6.97295649 -1.95489640 0.61670286 0.44137549 0.69918692 -16 -Lattice="5.10381755 -0.12145253 -3.01152601 -0.60715173 11.30079484 -0.59683175 -1.43459867 -0.30804182 8.56009551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.78126789 stress="0.0004600510083788136 -0.00017199818448380643 -9.073193186866904e-05 -0.00017199818448380643 -0.0003936193749257835 -6.119030119853313e-05 -9.073193186866904e-05 -6.119030119853313e-05 0.0008402758051280135" free_energy=-81.93672228 pbc="T T T" -Sc 0.13403352 6.74115742 4.44379540 -0.10691899 -0.00005361 -0.05784293 -Sc 0.52437741 9.55873916 2.17435105 -0.05969461 -0.01509514 0.02231421 -Sc 0.27565972 3.57474888 5.94667209 -0.09987993 0.03868461 -0.03162050 -Sc 2.12733852 0.52916548 -0.43772515 0.05214841 -0.02567133 -0.00548257 -S 1.48883320 6.41580853 0.19384407 0.01507433 -0.01366410 0.05525105 -S 1.63495742 9.57898845 -1.89174098 -0.00454236 0.05877871 -0.08995339 -S -0.59268575 7.52487127 2.30490909 -0.05805856 0.22373071 0.06587484 -S 1.65479751 0.36198839 1.87045953 0.02168669 0.00001464 0.04897700 -S 0.35486353 2.43827193 3.85691590 0.04574726 -0.02683341 0.04850427 -S 0.74541569 2.40697732 -1.02737057 0.01018586 -0.04389093 -0.05754234 -S 1.74058459 6.21459455 -1.84027297 0.04640692 -0.04669886 -0.02545764 -S 0.31218162 4.52009096 3.48004834 0.03570381 0.07761652 -0.02717260 -Li -1.87997133 9.03131854 6.01350235 0.02203511 0.00438198 -0.12448850 -Li 4.16409545 1.78446891 -2.70663540 0.05900908 0.02338856 0.04177690 -Li 1.65495643 9.86296750 5.08689662 0.09237865 -0.07803245 0.02694198 -Li 4.65708653 7.40171574 -3.12016867 -0.07128168 -0.17665591 0.10992020 -16 -Lattice="5.10381755 -0.12145253 -3.01152601 -0.60715173 11.30079484 -0.59683175 -1.43459867 -0.30804182 8.56009551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.78126789 stress="0.0004600510083788136 -0.00017199818448380643 -9.073193186866904e-05 -0.00017199818448380643 -0.0003936193749257835 -6.119030119853313e-05 -9.073193186866904e-05 -6.119030119853313e-05 0.0008402758051280135" free_energy=-81.93672228 pbc="T T T" -Sc 0.13403352 6.74115742 4.44379540 -0.10691899 -0.00005361 -0.05784293 -Sc 0.52437741 9.55873916 2.17435105 -0.05969461 -0.01509514 0.02231421 -Sc 0.27565972 3.57474888 5.94667209 -0.09987993 0.03868461 -0.03162050 -Sc 2.12733852 0.52916548 -0.43772515 0.05214841 -0.02567133 -0.00548257 -S 1.48883320 6.41580853 0.19384407 0.01507433 -0.01366410 0.05525105 -S 1.63495742 9.57898845 -1.89174098 -0.00454236 0.05877871 -0.08995339 -S -0.59268575 7.52487127 2.30490909 -0.05805856 0.22373071 0.06587484 -S 1.65479751 0.36198839 1.87045953 0.02168669 0.00001464 0.04897700 -S 0.35486353 2.43827193 3.85691590 0.04574726 -0.02683341 0.04850427 -S 0.74541569 2.40697732 -1.02737057 0.01018586 -0.04389093 -0.05754234 -S 1.74058459 6.21459455 -1.84027297 0.04640692 -0.04669886 -0.02545764 -S 0.31218162 4.52009096 3.48004834 0.03570381 0.07761652 -0.02717260 -Li -1.87997133 9.03131854 6.01350235 0.02203511 0.00438198 -0.12448850 -Li 4.16409545 1.78446891 -2.70663540 0.05900908 0.02338856 0.04177690 -Li 1.65495643 9.86296750 5.08689662 0.09237865 -0.07803245 0.02694198 -Li 4.65708653 7.40171574 -3.12016867 -0.07128168 -0.17665591 0.10992020 +Lattice="5.33551287 -2.3e-07 -2.3e-07 0.0 5.33551287 -2.3e-07 0.0 0.0 5.33551287" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.8585987091064453 pbc="T T T" +Li 3.85508231 4.10901713 2.22962939 0.63492334 -0.78351092 -0.11712408 +Li 3.94673452 0.42529297 3.33881176 0.18892565 0.24278998 0.44585469 +Li 2.30852745 1.43764541 2.96663404 0.08296716 0.71817064 -0.74562526 +S 2.23654375 4.57454870 4.07078879 1.95872760 -0.35475063 -0.25276667 +S 0.58785443 2.46449855 0.97764062 2.45409989 -0.97768843 5.85737753 +S 0.08171978 5.20570107 1.39709005 0.85198617 -0.21567015 0.24603122 +S 2.63779267 0.33586268 1.03312211 -1.09953940 -0.57273281 -0.21577702 +S 3.90430577 1.82752045 1.54108459 0.84384024 0.64086032 0.17634235 +S 2.22933718 3.22003389 1.61439145 -1.24023366 1.30934572 -0.56634629 +Sc 5.24631435 3.83090474 4.41983368 3.46008348 64.49307251 19.96854401 +Sc 5.11020377 2.70566429 4.03903471 -6.02440071 -65.75025940 -24.28853989 +Sc 0.50635090 1.50356437 4.09372915 -2.11138082 1.25037813 -0.50797343 +4 +Lattice="3.83696888 -2.21527531 -1.9e-07 0.0 4.43055018 -1.9e-07 0.0 0.0 4.13277618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.838863372802734 pbc="T T T" +Sc 3.21295530 -0.23900987 0.15533153 -0.70936209 0.38422751 0.14454375 +Li 2.41247293 2.21716290 1.67375449 1.87133789 -0.49621367 0.01135832 +S 0.62025577 2.18819846 2.41277035 -1.91182911 0.06694994 0.16744244 +S 1.53478755 0.00000009 2.06638851 0.74985331 0.04503623 -0.32334456 +4 +Lattice="3.83696888 -2.21527531 -1.9e-07 0.0 4.43055018 -1.9e-07 0.0 0.0 4.13277618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.63271713256836 pbc="T T T" +Sc 2.97074119 -0.32609068 0.06626266 -0.10440917 0.08814910 -0.24002808 +Li 2.87293835 2.00460417 2.11199926 -0.04071693 -0.01455370 0.03070186 +S 0.52146115 2.37105238 2.21452719 -0.63443971 -0.07370000 0.05055213 +S 1.41533085 0.11678570 1.91545581 0.77956563 0.00010467 0.15877420 +4 +Lattice="5.13122698 -2.1172419 0.04190397 -0.06036138 4.3746612 -0.02772121 -0.02122949 0.02479036 3.95727592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.53295135498047 pbc="T T T" +Sc 3.86312720 -0.01150108 0.04775130 -0.00297851 -0.00329799 0.00008287 +Li 3.81858284 2.18836118 2.01253029 -0.00278581 -0.00132650 -0.00006931 +S 0.23164203 2.13774146 1.99240083 -0.47492558 -0.00446031 -0.00293970 +S 2.34120498 -0.02084252 2.01847786 0.48068994 0.00908486 0.00292622 +4 +Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.401657104492188 pbc="T T T" +Sc 1.33127405 0.78398795 2.50097473 -4.65675879 5.98170090 2.07723308 +Li 3.81463489 2.54138675 2.78017229 -2.49183631 -0.26504850 0.79043519 +S 1.63606298 2.88736368 2.52824901 2.56532383 -6.59243011 0.83366501 +S 3.29975230 0.40318137 1.86804501 4.58327055 0.87577736 -3.70133281 +4 +Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635530471801758 pbc="T T T" +Sc 0.72648444 0.64560626 3.00345692 0.54933679 0.07318474 -0.00990286 +Li 3.72114907 2.65885639 3.00267623 -0.58780360 -0.06202298 -0.01534216 +S 1.75222185 2.66231770 3.00492806 0.11427554 -0.00739871 0.00856651 +S 3.88186887 0.64913940 0.66637987 -0.07580787 -0.00376234 0.01667860 +4 +Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.635530471801758 pbc="T T T" +Sc 0.72648444 0.64560626 3.00345692 0.54933679 0.07318474 -0.00990286 +Li 3.72114907 2.65885639 3.00267623 -0.58780360 -0.06202298 -0.01534216 +S 1.75222185 2.66231770 3.00492806 0.11427554 -0.00739871 0.00856651 +S 3.88186887 0.64913940 0.66637987 -0.07580787 -0.00376234 0.01667860 +4 +Lattice="4.46776182 0.3975402 1.71047668 0.0 4.74878498 -0.77673241 0.0 0.0 3.22047945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.310733795166016 pbc="T T T" +Sc 2.47395502 4.83678528 3.16118417 0.09923148 -3.24860287 -1.74266768 +Li 3.25454132 1.96604614 1.82604648 0.54025018 2.47095227 0.47958952 +S 0.73868651 3.42881930 1.39633871 0.11241291 0.42330706 0.14250064 +S 0.44677618 0.98951102 1.61458592 -0.75189447 0.35434365 1.12057781 +4 +Lattice="4.46776182 0.3975402 1.71047668 0.0 4.74878498 -0.77673241 0.0 0.0 3.22047945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.38168716430664 pbc="T T T" +Sc 2.22470122 4.72064397 2.88039034 0.04625472 -0.06394288 0.13161418 +Li 3.80017469 2.50818615 1.75874208 -0.41743395 0.08687323 0.08822256 +S 0.61101584 3.26856352 1.56232602 0.37327480 0.72540653 -0.29082274 +S 0.27806733 0.72376811 1.79669690 -0.00209558 -0.74833721 0.07098597 +4 +Lattice="3.10586155 -0.11451884 2.06322712 0.9930216 5.92273235 -1.11052244 -0.25580161 -0.28592894 3.6456925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.425912857055664 pbc="T T T" +Sc 2.24823108 5.16913231 3.84816659 0.00002825 0.00037194 -0.00056285 +Li 3.55977627 2.43627206 1.78831748 0.00012568 0.00044585 0.00069422 +S 1.32178105 3.89266934 1.82158499 -0.00308210 -0.08425598 -0.02607365 +S -0.66841219 0.92344544 1.27606908 0.00292806 0.08343821 0.02594228 +4 +Lattice="3.10586155 -0.11451884 2.06322712 0.9930216 5.92273235 -1.11052244 -0.25580161 -0.28592894 3.6456925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.425912857055664 pbc="T T T" +Sc 2.50403269 5.45506125 0.20247409 0.00002846 0.00036652 -0.00056393 +Li 0.45391472 2.55079090 -0.27490964 0.00012502 0.00044517 0.00069177 +S 1.32178105 3.89266934 1.82158499 -0.00308049 -0.08425191 -0.02607270 +S 2.43744936 0.80892660 3.33929620 0.00292701 0.08344018 0.02594485 +4 +Lattice="3.55362912 -1.6e-07 -1.6e-07 0.0 3.6789887 -1.6e-07 0.0 0.0 3.61986909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.7619781494140625 pbc="T T T" +Li 0.01827592 0.51422410 0.81735990 -3.10233831 -1.95178413 -3.49089050 +S 2.14795100 2.30870824 2.16549241 9.12592411 -20.30843735 10.50649929 +S 1.51065392 3.64260226 2.02959645 -3.77522755 27.73493958 1.70461905 +Sc 0.35536291 2.20739324 1.44794774 -2.24835801 -5.47472048 -8.72022915 +4 +Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.605968475341797 pbc="T T T" +Li 1.84551526 3.46746032 5.52494651 2.44293952 -1.73314190 -0.32976025 +S 0.48905717 1.10309061 2.10807257 -9.27837944 -10.35657120 -1.21356726 +S 2.16241490 1.44387564 2.30489065 -1.64155102 8.36377811 -0.46359020 +Sc 0.34531378 3.05205822 2.32509864 8.47698879 3.72593546 2.00691772 +4 +Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.28490447998047 pbc="T T T" +Li 2.31704655 3.73200878 5.66170778 0.26947457 -0.02599549 0.55845481 +S 0.08229874 0.50673025 2.24829311 -0.27580661 -0.61513495 -0.69758904 +S 2.02522401 1.73717606 2.13850704 0.45975068 0.40817738 0.11107561 +Sc 0.41773181 3.09056966 2.21450046 -0.45341736 0.23295251 0.02805869 +4 +Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.28490447998047 pbc="T T T" +Li 2.31704655 3.73200878 5.66170778 0.26947457 -0.02599549 0.55845481 +S 0.08229874 0.50673025 2.24829311 -0.27580661 -0.61513495 -0.69758904 +S 2.02522401 1.73717606 2.13850704 0.45975068 0.40817738 0.11107561 +Sc 0.41773181 3.09056966 2.21450046 -0.45341736 0.23295251 0.02805869 +16 +Lattice="7.07145561 -3.1e-07 -3.1e-07 0.0 7.07145561 -3.1e-07 0.0 0.0 7.07145561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0159912109375 pbc="T T T" +Sc 3.25983284 1.51570081 6.42376862 -1.59659016 -2.95592904 -1.51148283 +Sc 5.89287965 2.94643960 6.48216728 2.10247946 -1.06487560 0.86921269 +Sc 2.35715185 -0.00000010 1.76786380 -1.93224657 -3.26311302 -0.42043066 +Sc 4.12501575 -0.00000018 4.12501557 1.90151525 -3.21724153 -0.04950247 +S 1.17857596 3.53572775 -0.00000021 -0.92589343 -1.55434477 -1.58426976 +S 1.17857596 4.71430371 2.35715159 0.68069553 0.21846735 0.85828996 +S 0.00000000 6.48216767 1.17857567 0.97784007 1.27766335 0.33296892 +S 5.89287965 5.30359145 2.94643937 -0.64003801 0.41154075 1.81810737 +S 5.89287965 0.58928769 5.89287937 -1.14777410 0.32632658 -1.12778223 +S 5.30359171 4.71430353 0.58928750 -0.79243946 1.62596941 0.06577387 +S 3.53572781 4.71430361 2.94643950 -0.68849838 0.99656576 1.15385532 +S 3.53572781 3.53572765 -0.00000031 1.22650206 3.20634675 0.70281172 +Li 1.76786390 1.17857588 4.12501562 -1.67346931 0.80748558 0.23062220 +Li 0.58928794 4.12501572 4.71430356 0.83655679 0.59398007 -0.47424075 +Li 4.12501575 1.76786372 1.76786364 1.39416277 1.76867127 0.55678272 +Li 5.30359171 2.35715161 4.12501541 0.27719611 0.82248837 -1.42071664 +16 +Lattice="7.07145561 -3.1e-07 -3.1e-07 0.0 7.07145561 -3.1e-07 0.0 0.0 7.07145561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0159912109375 pbc="T T T" +Sc 3.25983284 1.51570081 6.42376862 -1.59659016 -2.95592904 -1.51148283 +Sc 5.89287965 2.94643960 6.48216728 2.10247946 -1.06487560 0.86921269 +Sc 2.35715185 -0.00000010 1.76786380 -1.93224657 -3.26311302 -0.42043066 +Sc 4.12501575 -0.00000018 4.12501557 1.90151525 -3.21724153 -0.04950247 +S 1.17857596 3.53572775 -0.00000021 -0.92589343 -1.55434477 -1.58426976 +S 1.17857596 4.71430371 2.35715159 0.68069553 0.21846735 0.85828996 +S 0.00000000 6.48216767 1.17857567 0.97784007 1.27766335 0.33296892 +S 5.89287965 5.30359145 2.94643937 -0.64003801 0.41154075 1.81810737 +S 5.89287965 0.58928769 5.89287937 -1.14777410 0.32632658 -1.12778223 +S 5.30359171 4.71430353 0.58928750 -0.79243946 1.62596941 0.06577387 +S 3.53572781 4.71430361 2.94643950 -0.68849838 0.99656576 1.15385532 +S 3.53572781 3.53572765 -0.00000031 1.22650206 3.20634675 0.70281172 +Li 1.76786390 1.17857588 4.12501562 -1.67346931 0.80748558 0.23062220 +Li 0.58928794 4.12501572 4.71430356 0.83655679 0.59398007 -0.47424075 +Li 4.12501575 1.76786372 1.76786364 1.39416277 1.76867127 0.55678272 +Li 5.30359171 2.35715161 4.12501541 0.27719611 0.82248837 -1.42071664 +4 +Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.480433464050293 pbc="T T T" +Li 0.20732895 3.91644951 2.44453980 -3.66829181 2.22497368 0.20437457 +S 1.94122163 -0.38645587 1.32554818 -0.44691658 -6.44704628 -2.84317875 +S 2.64720469 0.76104106 2.06284236 9.23317051 4.44979048 10.23639488 +Sc 1.31229824 2.22172543 1.47563245 -5.11796427 -0.22771735 -7.59759045 +4 +Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80529022216797 pbc="T T T" +Li 0.21892740 3.93841505 2.70715981 0.39714941 0.73043841 -0.34479237 +S 2.02333643 -0.50460575 1.01450357 -0.07611513 0.09340119 -0.47643247 +S 2.60532774 1.07779117 2.66009828 -0.61851150 -0.87187743 0.36982441 +Sc 1.26046190 2.00115968 0.92680113 0.29747617 0.04803725 0.45140064 +4 +Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80529022216797 pbc="T T T" +Li 0.21892740 3.93841505 2.70715981 0.39714941 0.73043841 -0.34479237 +S 2.02333643 -0.50460575 1.01450357 -0.07611513 0.09340119 -0.47643247 +S 2.60532774 1.07779117 2.66009828 -0.61851150 -0.87187743 0.36982441 +Sc 1.26046190 2.00115968 0.92680113 0.29747617 0.04803725 0.45140064 +4 +Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.36674690246582 pbc="T T T" +Li 1.57859450 1.13507031 -0.64753172 -0.07615335 0.10808390 0.52298373 +S 0.04289517 3.30814159 1.60559535 1.11983168 0.34180242 1.97040379 +S 2.89427225 -0.17266417 2.45083670 -2.32492542 1.77426887 -1.47553754 +Sc 0.00000000 1.16947521 1.61245220 1.28124702 -2.22415495 -1.01785028 +4 +Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.001136779785156 pbc="T T T" +Li 1.75066376 1.42824937 -0.55392953 -0.05847093 0.13835359 0.30500361 +S 0.48364739 3.20556559 2.32863021 0.34337279 0.22642440 -0.23674867 +S 2.22125397 -0.15096122 1.93438658 0.22941688 -0.12409732 -0.34560430 +Sc 0.06019676 0.95716927 1.31226526 -0.51431894 -0.24068080 0.27734950 +4 +Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.001136779785156 pbc="T T T" +Li 1.75066376 1.42824937 -0.55392953 -0.05847093 0.13835359 0.30500361 +S 0.48364739 3.20556559 2.32863021 0.34337279 0.22642440 -0.23674867 +S 2.22125397 -0.15096122 1.93438658 0.22941688 -0.12409732 -0.34560430 +Sc 0.06019676 0.95716927 1.31226526 -0.51431894 -0.24068080 0.27734950 +4 +Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.2592716217041 pbc="T T T" +Sc 0.12812695 1.09835011 1.88218550 -2.75521040 -3.92503738 -2.30996895 +Li 2.35164093 3.34983913 1.62316676 -4.21152735 0.87521529 -1.55714011 +S 4.04286346 3.01813491 2.17828156 5.01125622 4.24246979 3.39834213 +S 2.24989936 1.26493808 2.03107878 1.95548189 -1.19264841 0.46876699 +4 +Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.674230575561523 pbc="T T T" +Sc -0.10379704 1.12869767 1.51504574 -0.01523131 0.00001411 0.33683997 +Li 2.20115435 3.23693693 0.76444459 0.07225676 -0.00002069 -0.05735208 +S 4.43820912 3.23692864 3.28660675 -0.07018365 -0.00000074 -0.44774395 +S 2.23696428 1.12869899 2.14861555 0.01315814 0.00000738 0.16825590 +4 +Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.674230575561523 pbc="T T T" +Sc -0.10379704 1.12869767 1.51504574 -0.01523131 0.00001411 0.33683997 +Li 2.20115435 3.23693693 0.76444459 0.07225676 -0.00002069 -0.05735208 +S 4.43820912 3.23692864 3.28660675 -0.07018365 -0.00000074 -0.44774395 +S 2.23696428 1.12869899 2.14861555 0.01315814 0.00000738 0.16825590 +4 +Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.726877212524414 pbc="T T T" +Sc 1.10885866 0.77722155 4.08430465 -0.09653142 -0.77781445 -0.04763663 +Li 4.06686867 2.45381970 2.25154723 0.87394798 0.73072547 -0.06417915 +S 2.19635608 3.87783829 2.13954773 -0.10110319 0.50401974 -0.11467153 +S 2.14029291 1.71223440 1.71223450 -0.67631310 -0.45693061 0.22648707 +4 +Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.259870529174805 pbc="T T T" +Sc 0.81033343 0.54193488 4.24904829 -0.00416239 0.00069369 -0.13780481 +Li 4.30194684 2.73000583 2.07480096 -0.09535137 -0.10170520 0.13181718 +S 2.10625134 3.91217450 2.29788387 -0.05267087 2.01637816 0.74356484 +S 2.29384476 1.63699874 1.56590109 0.15218465 -1.91536665 -0.73757744 +4 +Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.259870529174805 pbc="T T T" +Sc 0.81033343 0.54193488 4.24904829 -0.00416239 0.00069369 -0.13780481 +Li 4.30194684 2.73000583 2.07480096 -0.09535137 -0.10170520 0.13181718 +S 2.10625134 3.91217450 2.29788387 -0.05267087 2.01637816 0.74356484 +S 2.29384476 1.63699874 1.56590109 0.15218465 -1.91536665 -0.73757744 +4 +Lattice="3.51864206 -1.5e-07 -1.5e-07 0.0 3.63464037 -1.6e-07 0.0 0.0 5.52587841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.843615531921387 pbc="T T T" +Sc 1.23907939 0.67934967 2.95009615 5.66115952 0.44002634 10.48479748 +Li 2.81756026 2.68005350 3.43913413 0.18002045 4.81307316 5.59845448 +S 3.06569138 1.25595955 2.45594050 -6.59468746 -4.77628469 -8.23219776 +S 1.05559262 2.54424832 2.21035154 0.75350475 -0.47681454 -7.85105562 +4 +Lattice="3.51864206 -1.5e-07 -1.5e-07 0.0 3.63464037 -1.6e-07 0.0 0.0 5.52587841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.53040885925293 pbc="T T T" +Sc 1.16433505 0.88144760 3.49696520 0.00459468 0.00285691 0.21601290 +Li 2.92407508 2.69919325 3.84659577 -0.00342645 -0.00288135 0.04497343 +S 2.92422688 0.88063925 1.83535664 -0.00209562 -0.00194776 -0.22385013 +S 1.16528660 2.69833090 1.87660466 0.00092696 0.00197213 -0.03713638 +4 +Lattice="4.70065976 0.00186669 -0.10961036 -0.00226881 4.5599531 -0.0206493 -0.10751622 0.01544332 3.36080623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.137588500976562 pbc="T T T" +Sc 1.36677646 1.11771026 2.50511860 0.65282661 0.00313075 0.59782928 +Li 3.88611714 3.39465355 1.54496329 0.02838074 0.00105097 0.04586591 +S 3.89929875 1.11308259 1.17481089 -0.51786917 -0.00255184 -0.32780373 +S 1.55336691 3.39210622 1.20358156 -0.16333815 -0.00162979 -0.31589139 +4 +Lattice="4.12890001 -1.8e-07 -1.8e-07 0.0 4.12890001 -1.8e-07 0.0 0.0 4.12890001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.044044494628906 pbc="T T T" +Sc 2.76439815 2.71662735 1.63246377 3.71014190 2.99480033 -5.45826340 +Li 0.39824830 0.51485296 2.50410606 -0.42050037 4.49392653 1.11437547 +S 0.79261238 2.91219163 2.20115297 -3.45760751 -4.00207710 1.34146738 +S 2.47734001 0.82578010 2.47734015 0.16796565 -3.48664999 3.00242114 +4 +Lattice="4.12890001 -1.8e-07 -1.8e-07 0.0 4.12890001 -1.8e-07 0.0 0.0 4.12890001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.140222549438477 pbc="T T T" +Sc 2.64330411 2.77286488 1.18982215 -0.00548446 0.00050358 -0.12875158 +Li 0.57391780 0.71153744 2.44255545 0.00172973 -0.00348849 -0.13050212 +S 0.57680320 2.77575272 2.59137256 -0.01226237 -0.01131740 0.12968236 +S 2.63857372 0.70929705 2.59131282 0.01601721 0.01430241 0.12957135 +4 +Lattice="4.49940972 1.34e-05 0.00242215 -6.546e-05 4.49707219 -0.00964405 0.00242043 -0.00701528 3.22867556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.3477840423584 pbc="T T T" +Sc 2.87694485 3.02367754 0.98308647 0.00133310 -0.00516734 -0.01719597 +Li 0.62743613 0.77346589 0.91144492 0.00034274 -0.00160994 -0.01225178 +S 0.63012813 3.01275293 2.49009361 0.00029903 0.00852928 0.01596409 +S 2.88038046 0.76606247 2.49598418 -0.00197496 -0.00175198 0.01348376 +4 +Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.534679412841797 pbc="T T T" +Sc 2.19185397 3.11666277 0.11868236 -1.51838183 0.51392025 -1.83055198 +Li 1.61781463 2.36635029 2.43264988 1.33368993 -2.10845900 -0.03112662 +S 0.15871686 0.23313966 3.19424764 -0.29325700 1.67631054 0.08108020 +S 3.98326042 1.58694895 2.77850743 0.47794947 -0.08177179 1.78059840 +4 +Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.480541229248047 pbc="T T T" +Sc 1.78759602 3.41225118 -0.18401340 0.22159564 -0.00015289 0.07588523 +Li 1.83694693 1.82426845 2.36365847 0.07298180 0.00355209 -0.19525151 +S 0.41494898 0.23828764 3.07387021 -0.70505577 0.00007337 -0.04192010 +S 3.91215391 1.82829439 3.27057216 0.41047826 -0.00347263 0.16128646 +4 +Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.480541229248047 pbc="T T T" +Sc 1.78759602 3.41225118 -0.18401340 0.22159564 -0.00015289 0.07588523 +Li 1.83694693 1.82426845 2.36365847 0.07298180 0.00355209 -0.19525151 +S 0.41494898 0.23828764 3.07387021 -0.70505577 0.00007337 -0.04192010 +S 3.91215391 1.82829439 3.27057216 0.41047826 -0.00347263 0.16128646 +4 +Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49297523498535 pbc="T T T" +Li 0.20636701 0.43644840 1.90985047 1.24626541 -3.75468063 1.23980069 +S 2.35456241 4.00314500 1.48763747 -1.65246654 -0.55405569 -1.50121582 +S 2.27668493 1.36711538 1.45837017 -4.66556740 -1.90208650 -4.02632427 +Sc 0.00000000 2.48265351 1.97017774 5.07176924 6.21082354 4.28773785 +4 +Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.61150550842285 pbc="T T T" +Li 0.27899368 0.20977806 2.12543251 -0.01048950 0.00256347 -0.07691973 +S 2.18042864 4.01106516 1.34850011 -0.13751076 -0.65764964 -0.15914671 +S 2.17960035 1.37568531 1.34791437 -0.11513030 0.65087831 -0.14473361 +Sc 0.19859167 2.69283381 2.00418885 0.26313066 0.00420772 0.38080007 +4 +Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.61150550842285 pbc="T T T" +Li 0.27899368 0.20977806 2.12543251 -0.01048950 0.00256347 -0.07691973 +S 2.18042864 4.01106516 1.34850011 -0.13751076 -0.65764964 -0.15914671 +S 2.17960035 1.37568531 1.34791437 -0.11513030 0.65087831 -0.14473361 +Sc 0.19859167 2.69283381 2.00418885 0.26313066 0.00420772 0.38080007 +4 +Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.23699188232422 pbc="T T T" +Li 0.48052764 0.62330274 0.95950922 -3.77889943 2.16564655 -2.90629005 +S 1.91441379 0.13606035 1.95882441 2.23356819 -7.44053841 3.21592021 +S 2.03836755 1.84508089 1.38816401 0.30357087 4.26007175 1.50763178 +Sc 0.00000000 3.33661817 1.28415294 1.24175942 1.01482069 -1.81726229 +4 +Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.251537322998047 pbc="T T T" +Li 0.59417162 0.86433698 0.50514661 -0.00085423 0.37317944 0.00592560 +S 1.69831976 -0.17637474 2.18402608 -0.22382861 -0.82352591 0.30875164 +S 2.06221843 1.97062382 1.67538533 -0.00761282 0.37380481 0.00342643 +Sc 0.07859921 3.28247606 1.22609256 0.23229545 0.07654211 -0.31810376 +4 +Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.251537322998047 pbc="T T T" +Li 0.59417162 0.86433698 0.50514661 -0.00085423 0.37317944 0.00592560 +S 1.69831976 -0.17637474 2.18402608 -0.22382861 -0.82352591 0.30875164 +S 2.06221843 1.97062382 1.67538533 -0.00761282 0.37380481 0.00342643 +Sc 0.07859921 3.28247606 1.22609256 0.23229545 0.07654211 -0.31810376 12 -Lattice="5.33551287 -2.3e-07 -2.3e-07 0.0 5.33551287 -2.3e-07 0.0 0.0 5.33551287" Properties=species:S:1:pos:R:3:forces:R:3 energy=52.29208261 stress="-1.6770503313101397 -0.13969585325008882 0.1427210793999872 -0.13969585325008882 -1.3759145150609353 -0.18839175766357558 0.1427210793999872 -0.18839175766357558 -1.152215618361868" free_energy=52.23569464 pbc="T T T" -Li 4.03184924 3.77151093 2.49417725 -8.03380015 9.95123274 -4.71910177 -Li 4.38878720 0.79175001 2.83013673 -7.39284225 -7.46138019 2.67392542 -Li 2.35452768 1.46653108 2.92121858 -1.93609310 3.14179507 6.91701885 -S 1.60065386 4.26841039 3.20130800 33.81222207 6.43982427 26.49986733 -S 0.53355129 2.66775647 2.13420528 25.59557970 -4.45607859 -45.71801364 -S 0.53355129 0.00000003 2.13420518 5.35589385 -5.10382329 -65.12243183 -S 2.66775643 0.00000010 2.13420525 6.64343332 -0.40256607 -7.64139133 -S 3.73485901 2.13420531 2.13420543 -24.00045713 -11.52747148 -30.96536413 -S 2.13420515 3.20130779 2.13420540 15.04942334 -10.20230298 -16.51304445 -Sc 0.00000000 4.26841030 3.20130791 -45.09031140 -23.31954005 31.42248745 -Sc 4.80196158 2.66775665 3.20130804 -2.21070883 11.89073789 61.60814309 -Sc 0.53355129 1.06710260 3.20130781 2.20766058 31.04957269 41.55790500 +Lattice="5.23542451 -2.3e-07 -2.3e-07 0.0 5.23542451 -2.3e-07 0.0 0.0 5.23542451" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.83847427368164 pbc="T T T" +Li 4.89760319 3.20934852 1.37140679 -4.12233782 6.28340864 -5.26056337 +Li 2.75720852 4.82064066 3.11871880 7.88154316 -1.43948281 18.36435318 +Li 2.06455945 2.58012443 2.63041974 0.92058647 0.48967439 2.04306984 +S 0.00000000 0.52354245 2.61771228 -8.14947987 -1.28679681 -0.96967238 +S 4.18833961 2.61771244 3.14125498 -1.95272005 -11.71550560 7.16280937 +S 1.04708490 4.18833967 2.61771250 -2.72848558 -11.61677933 3.83753681 +S 3.14125471 1.04708503 2.09416999 22.21456146 18.03503609 -3.04052591 +S 1.57062735 1.04708499 3.14125480 -0.32311839 6.03177166 18.98500443 +S 4.71188206 4.18833982 3.14125510 -3.96303630 5.50564098 6.93447399 +Sc 3.14125471 3.66479728 2.09417008 -0.19295359 -1.50571418 -12.50585938 +Sc 0.52354245 2.09416983 2.09416990 4.68157387 -0.18702063 -5.79284763 +Sc 2.09416980 0.00000007 2.09416987 -14.26613808 -8.59422112 -29.75777817 12 -Lattice="5.33551287 -2.3e-07 -2.3e-07 0.0 5.33551287 -2.3e-07 0.0 0.0 5.33551287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.44166884 stress="-0.24800164044435918 -0.056515882864891204 -0.011634693945722568 -0.056515882864891204 -0.18719646102452975 -0.00864973560972336 -0.011634693945722568 -0.00864973560972336 -0.10362316783595397" free_energy=-44.5990869 pbc="T T T" -Li 3.85508231 4.10901713 2.22962939 0.08289195 -0.11965125 -0.10519356 -Li 3.94673452 0.42529297 3.33881176 -0.03067366 -0.05898637 0.05075087 -Li 2.30852745 1.43764541 2.96663404 -0.01014784 0.01288410 0.00249765 -S 2.23654375 4.57454870 4.07078879 -0.09409811 0.04806803 0.01280835 -S 0.58785443 2.46449855 0.97764062 -0.05333908 0.01690963 -0.01775774 -S 0.08171978 5.20570107 1.39709005 -0.01090648 0.03927962 0.09135235 -S 2.63779267 0.33586268 1.03312211 -0.00733575 0.04182560 -0.10831026 -S 3.90430577 1.82752045 1.54108459 0.07150632 -0.13524679 0.00178805 -S 2.22933718 3.22003389 1.61439145 0.08242487 0.17183114 0.06560607 -Sc 5.24631435 3.83090474 4.41983368 -0.03554605 -0.04745512 0.02110746 -Sc 5.11020377 2.70566429 4.03903471 0.03627452 -0.02859405 -0.02829960 -Sc 0.50635090 1.50356437 4.09372915 -0.03105069 0.05913546 0.01365037 -4 -Lattice="3.83696888 -2.21527531 -1.9e-07 0.0 4.43055018 -1.9e-07 0.0 0.0 4.13277618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99518845 stress="-0.13134239385850363 -0.014611325209770532 0.08233004357168561 -0.014611325209770532 -0.14024324553419423 0.015587322524735221 0.08233004357168561 0.015587322524735221 -0.029576303994711246" free_energy=-19.02260062 pbc="T T T" -Sc 3.21295530 -0.23900987 0.15533153 -1.02941857 0.25602649 0.86602805 -Li 2.41247293 2.21716290 1.67375449 2.30906507 -0.51685577 -0.09954846 -S 0.62025577 2.18819846 2.41277035 -1.43376842 0.26327935 -0.23251791 -S 1.53478755 0.00000009 2.06638851 0.15412192 -0.00245007 -0.53396168 -4 -Lattice="3.83696888 -2.21527531 -1.9e-07 0.0 4.43055018 -1.9e-07 0.0 0.0 4.13277618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.93043597 stress="-0.05278814427323842 -0.006117809655158839 0.028740353780101795 -0.006117809655158839 -0.1418420384367651 -0.0020194050381190033 0.028740353780101795 -0.0020194050381190033 0.023980384166893968" free_energy=-19.97581956 pbc="T T T" -Sc 2.97074119 -0.32609068 0.06626266 -0.00611411 -0.00069058 -0.00106482 -Li 2.87293835 2.00460417 2.11199926 0.00111953 0.00322701 -0.00328054 -S 0.52146115 2.37105238 2.21452719 0.00133459 -0.00184318 0.00323936 -S 1.41533085 0.11678570 1.91545581 0.00365999 -0.00069324 0.00110601 -4 -Lattice="5.13122698 -2.1172419 0.04190397 -0.06036138 4.3746612 -0.02772121 -0.02122949 0.02479036 3.95727592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.9139039 stress="9.754430190222385e-06 5.619729986762768e-07 -4.346349777918317e-06 5.619729986762768e-07 -1.7649427430716384e-06 2.2956894715911212e-07 -4.346349777918317e-06 2.2956894715911212e-07 6.5630904005761414e-06" free_energy=-20.98056132 pbc="T T T" -Sc 3.86312720 -0.01150108 0.04775130 0.00019341 -0.00029824 0.00002753 -Li 3.81858284 2.18836118 2.01253029 -0.00078795 -0.00057311 -0.00006644 -S 0.23164203 2.13774146 1.99240083 0.00043469 -0.00005166 -0.00029698 -S 2.34120498 -0.02084252 2.01847786 0.00015985 0.00092302 0.00033588 -4 -Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.54079447 stress="-0.3907314926037398 0.04318022799849359 0.053287050017850314 0.04318022799849359 -0.5511400949160574 0.012789181544646842 0.053287050017850314 0.012789181544646842 -0.028963575006374233" free_energy=-16.54085626 pbc="T T T" -Sc 1.33127405 0.78398795 2.50097473 -5.56666104 6.87006829 1.76969054 -Li 3.81463489 2.54138675 2.78017229 -2.29425933 -0.13302089 0.29092695 -S 1.63606298 2.88736368 2.52824901 2.15939670 -7.97538149 2.48949696 -S 3.29975230 0.40318137 1.86804501 5.70152367 1.23833410 -4.55011445 -4 -Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.77002378 stress="-0.1399663914257012 0.0004209427170789984 9.302317114425341e-05 0.0004209427170789984 -0.18199788641554496 5.836809674160988e-07 9.302317114425341e-05 5.836809674160988e-07 0.08600469108780046" free_energy=-20.77008822 pbc="T T T" -Sc 0.72648444 0.64560626 3.00345692 -0.00543132 0.00183386 -0.00571678 -Li 3.72114907 2.65885639 3.00267623 0.00092931 0.00536113 -0.00270374 -S 1.75222185 2.66231770 3.00492806 0.00118493 -0.00343780 0.00147212 -S 3.88186887 0.64913940 0.66637987 0.00331708 -0.00375718 0.00694841 -4 -Lattice="4.12469038 -1.8e-07 -1.8e-07 0.0 4.03181235 -1.8e-07 0.0 0.0 4.67011212" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.77002378 stress="-0.1399663914257012 0.0004209427170789984 9.302317114425341e-05 0.0004209427170789984 -0.18199788641554496 5.836809674160988e-07 9.302317114425341e-05 5.836809674160988e-07 0.08600469108780046" free_energy=-20.77008822 pbc="T T T" -Sc 0.72648444 0.64560626 3.00345692 -0.00543132 0.00183386 -0.00571678 -Li 3.72114907 2.65885639 3.00267623 0.00092931 0.00536113 -0.00270374 -S 1.75222185 2.66231770 3.00492806 0.00118493 -0.00343780 0.00147212 -S 3.88186887 0.64913940 0.66637987 0.00331708 -0.00375718 0.00694841 -4 -Lattice="4.46776182 0.3975402 1.71047668 0.0 4.74878498 -0.77673241 0.0 0.0 3.22047945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.96499894 stress="0.06057722683004713 0.022151162255930983 0.0022274622433437023 0.022151162255930983 -0.08653477812001288 -0.012347353377383649 0.0022274622433437023 -0.012347353377383649 -0.09671018542427105" free_energy=-19.01926899 pbc="T T T" -Sc 2.47395502 4.83678528 3.16118417 0.02599476 -2.71529348 -1.68683513 -Li 3.25454132 1.96604614 1.82604648 0.63680795 1.88808146 0.38389045 -S 0.73868651 3.42881930 1.39633871 -0.01928247 0.31681260 0.60377244 -S 0.44677618 0.98951102 1.61458592 -0.64352024 0.51039943 0.69917224 -4 -Lattice="4.46776182 0.3975402 1.71047668 0.0 4.74878498 -0.77673241 0.0 0.0 3.22047945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.05345844 stress="0.052270679675867106 0.021289413250187406 0.007612101644518018 0.021289413250187406 -0.08063142757974764 -0.010328192719312962 0.007612101644518018 -0.010328192719312962 -0.09280244632814456" free_energy=-20.14999137 pbc="T T T" -Sc 2.22470122 4.72064397 2.88039034 0.00167599 0.00773068 -0.00518073 -Li 3.80017469 2.50818615 1.75874208 0.00066494 -0.00332429 0.00145863 -S 0.61101584 3.26856352 1.56232602 -0.00522916 0.00088376 0.00842796 -S 0.27806733 0.72376811 1.79669690 0.00288823 -0.00529015 -0.00470587 -4 -Lattice="3.10586155 -0.11451884 2.06322712 0.9930216 5.92273235 -1.11052244 -0.25580161 -0.28592894 3.6456925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.86369989 stress="5.380805017423957e-06 -6.920966050836036e-06 -1.940329149508958e-06 -6.920966050836036e-06 3.949077722055849e-06 -2.340241363731676e-06 -1.940329149508958e-06 -2.340241363731676e-06 2.171783032424087e-06" free_energy=-24.86374349 pbc="T T T" -Sc 2.24823108 5.16913231 3.84816659 -0.00005991 0.00006329 -0.00062074 -Li 3.55977627 2.43627206 1.78831748 0.00044577 0.00024222 0.00085579 -S 1.32178105 3.89266934 1.82158499 0.00024181 -0.00012788 -0.00001698 -S -0.66841219 0.92344544 1.27606908 -0.00062767 -0.00017763 -0.00021807 -4 -Lattice="3.10586155 -0.11451884 2.06322712 0.9930216 5.92273235 -1.11052244 -0.25580161 -0.28592894 3.6456925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.27481732 free_energy=-30.27481732 pbc="T T T" -Sc 2.50403269 5.45506125 0.20247409 -0.00020950 -0.00004978 -0.00096911 -Li 0.45391472 2.55079090 -0.27490964 0.00051418 0.00032479 0.00096940 -S 1.32178105 3.89266934 1.82158499 0.00179491 0.10027015 0.00901544 -S 2.43744936 0.80892660 3.33929620 -0.00209959 -0.10054517 -0.00901573 -4 -Lattice="3.55362912 -1.6e-07 -1.6e-07 0.0 3.6789887 -1.6e-07 0.0 0.0 3.61986909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.27632554 stress="-1.3518983730448404 0.261793903296732 -0.13083977379181091 0.261793903296732 -1.6096503781975546 -0.03081826359777076 -0.13083977379181091 -0.03081826359777076 -0.24642483456840117" free_energy=-0.30085085 pbc="T T T" -Li 0.01827592 0.51422410 0.81735990 -2.40057732 -0.19148652 -3.36421399 -S 2.14795100 2.30870824 2.16549241 14.09432841 -31.72179927 12.80511901 -S 1.51065392 3.64260226 2.02959645 -9.21403872 40.93810443 1.30630538 -Sc 0.35536291 2.20739324 1.44794774 -2.47971237 -9.02481864 -10.74721039 -4 -Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.15077576 stress="-1.0871555841204796 0.15044408081528787 0.050900515905218734 0.15044408081528787 -0.6463163543748048 -0.004186255611850706 0.050900515905218734 -0.004186255611850706 -0.10509034543016096" free_energy=-9.1719811 pbc="T T T" -Li 1.84551526 3.46746032 5.52494651 1.90118400 -0.76697755 -0.68624905 -S 0.48905717 1.10309061 2.10807257 -11.42625102 -12.86984167 -1.67805077 -S 2.16241490 1.44387564 2.30489065 -2.54969580 9.91718136 0.46957924 -Sc 0.34531378 3.05205822 2.32509864 12.07476281 3.71963786 1.89472058 -4 -Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.5827997 stress="-0.5702775997029453 0.039235082377254975 0.1085237919731852 0.039235082377254975 -0.2240629489217922 0.06470813359405626 0.1085237919731852 0.06470813359405626 -0.23385957936579577" free_energy=-16.61032904 pbc="T T T" -Li 2.31704655 3.73200878 5.66170778 -0.00434303 -0.00308461 -0.00485017 -S 0.08229874 0.50673025 2.24829311 0.00227998 -0.00092707 -0.00221694 -S 2.02522401 1.73717606 2.13850704 -0.00142069 0.00131611 0.00290377 -Sc 0.41773181 3.09056966 2.21450046 0.00348374 0.00269557 0.00416333 -4 -Lattice="3.45313779 1.22055978 2.1135964 0.0 3.6625028 2.1135964 0.0 0.0 4.22861875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.5827997 stress="-0.5702775997029453 0.039235082377254975 0.1085237919731852 0.039235082377254975 -0.2240629489217922 0.06470813359405626 0.1085237919731852 0.06470813359405626 -0.23385957936579577" free_energy=-16.61032904 pbc="T T T" -Li 2.31704655 3.73200878 5.66170778 -0.00434303 -0.00308461 -0.00485017 -S 0.08229874 0.50673025 2.24829311 0.00227998 -0.00092707 -0.00221694 -S 2.02522401 1.73717606 2.13850704 -0.00142069 0.00131611 0.00290377 -Sc 0.41773181 3.09056966 2.21450046 0.00348374 0.00269557 0.00416333 -4 -Lattice="3.3644211 -3.54328065 -2.26355943 0.0 4.88611984 -2.26355943 0.0 0.0 5.38496689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7391149 stress="-0.1520633791600013 0.015779289737342796 -0.014464440848243342 0.015779289737342796 -0.09280818454069906 0.01963686319070772 -0.014464440848243342 0.01963686319070772 -0.06155915994502072" free_energy=-16.74310802 pbc="T T T" -Sc 2.75205491 -2.65279320 -1.65715959 -1.50905560 2.91428797 -1.45789921 -S 2.69153688 -1.85740055 0.96742070 -0.57611107 -1.04088748 0.74510159 -S 1.34576844 0.53713568 1.42013259 1.71263856 -1.38008248 -4.63321699 -Na 1.50268615 0.15986291 3.44075879 0.37252810 -0.49331800 5.34601461 -4 -Lattice="3.3644211 -3.54328065 -2.26355943 0.0 4.88611984 -2.26355943 0.0 0.0 5.38496689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.05934218 stress="-0.05363433237285196 0.01584410948858105 -0.013703391701619817 0.01584410948858105 -0.07032855969633184 0.006593908575900249 -0.013703391701619817 0.006593908575900249 0.008057822915649425" free_energy=-19.06081221 pbc="T T T" -Sc 2.34202184 -2.61111542 -1.91307952 0.00023688 -0.00070274 0.00318420 -S 2.86772889 -1.98662023 1.29086637 -0.00455102 -0.00036477 -0.00157061 -S 1.13157826 0.24852007 1.02312767 0.00192357 -0.00131857 0.00230429 -Na 1.95071736 0.53602045 3.77023800 0.00239057 0.00238608 -0.00391787 -4 -Lattice="4.89796689 -5.89140639 -2.43389515 -0.69527955 7.52689352 -2.05404799 -0.34210779 -0.27510829 4.83829096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7744176 stress="3.1815406203186063e-06 4.970912630108952e-06 8.013598396904033e-07 4.970912630108952e-06 2.4120805096196795e-05 5.209350761735945e-07 8.013598396904033e-07 5.209350761735945e-07 8.226290303386757e-06" free_energy=-20.77441842 pbc="T T T" -Sc 3.91319108 -4.56557694 -1.81983158 0.00079981 0.00057399 -0.00009639 -S 3.56136916 -4.09434636 0.62110133 0.00002219 -0.00051898 -0.00017460 -S 1.38368856 0.68768786 0.74519049 -0.00031186 0.00004636 0.00008827 -Na 2.09126126 0.69125595 -1.64364259 -0.00051014 -0.00010137 0.00018272 -4 -Lattice="4.45765873 -0.3839822 -0.35474251 0.0 4.47416625 -0.35474251 0.0 0.0 4.48820742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78041927 stress="0.019301794907329608 -0.055106061025853165 -0.011995783629899288 -0.055106061025853165 -0.10956770484039759 -0.031043315077937755 -0.011995783629899288 -0.031043315077937755 0.045066726771950165" free_energy=-17.7804289 pbc="T T T" -Na 0.07756509 4.07361589 0.54319412 1.54922202 4.34721533 -0.03630497 -S 1.98050960 4.22584648 2.78700270 -2.29556116 -0.39166620 -2.12967655 -S 3.56612698 1.92989736 -0.46116526 0.16874611 -4.02468208 -0.07935111 -Sc 0.59435448 2.03674664 2.18086510 0.57759303 0.06913295 2.24533263 -4 -Lattice="4.45765873 -0.3839822 -0.35474251 0.0 4.47416625 -0.35474251 0.0 0.0 4.48820742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.54835418 stress="-0.0005392711257817401 -0.007815259564671337 -0.007081408605460035 -0.007815259564671337 -0.031584248523569516 -0.022106928468544538 -0.007081408605460035 -0.022106928468544538 -0.02755566618364177" free_energy=-20.54835781 pbc="T T T" -Na 0.43856479 4.31031679 0.10977112 0.00304412 0.00193672 -0.00446214 -S 1.60969828 4.22588289 2.34585537 0.00242567 0.00642393 -0.00339610 -S 3.72904995 1.70378665 0.01306151 -0.00340892 -0.00102402 0.00188334 -Sc 0.44124318 2.02612005 2.58120865 -0.00206088 -0.00733663 0.00597490 -4 -Lattice="3.93724858 -0.20308832 -0.19171311 0.20845354 4.64951921 -0.18913469 0.20353559 0.17880921 4.64945101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89637053 stress="-1.8477032816281125e-05 -8.92975207243768e-06 -2.303723542137958e-05 -8.92975207243768e-06 -2.4646065538194627e-05 -3.044670566697112e-07 -2.303723542137958e-05 -3.044670566697112e-07 -8.324781317393195e-06" free_energy=-20.89638907 pbc="T T T" -Na 0.61317087 4.49047311 0.33246170 -0.00076455 0.00019408 -0.00006222 -S 1.81611475 4.52475004 2.60978843 -0.00015136 -0.00023192 -0.00045375 -S 3.34575144 2.01496778 0.28681557 0.00030846 0.00018745 0.00091571 -Sc 0.61145288 2.25133891 2.75777636 0.00060745 -0.00014960 -0.00039974 -4 -Lattice="4.39222057 -1.9e-07 -1.9e-07 0.0 4.39222057 -1.9e-07 0.0 0.0 4.39222057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.25837677 stress="-0.16401836545260867 0.007111521421596319 -0.013735411673284605 0.007111521421596319 -0.13894758325011755 0.024633193861169595 -0.013735411673284605 0.024633193861169595 -0.014160340249298938" free_energy=-17.2683795 pbc="T T T" -Sc 2.53153956 0.64824953 3.94161686 -2.47496222 3.52846923 -1.80757721 -S 0.00000000 0.00000000 0.43922206 1.33400844 1.64943301 2.82644716 -S 1.75688823 3.07455432 -0.00000021 0.86782434 -5.71034976 -0.73523167 -Na 4.39222039 2.19611018 2.19611031 0.27312944 0.53244753 -0.28363827 -4 -Lattice="4.39222057 -1.9e-07 -1.9e-07 0.0 4.39222057 -1.9e-07 0.0 0.0 4.39222057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.29584128 stress="-0.021806216528459283 1.4329574968168206e-05 -0.022254747595927472 1.4329574968168206e-05 -0.13496665878324118 1.8299280877885097e-05 -0.022254747595927472 1.8299280877885097e-05 -0.0085314121817449" free_energy=-20.29584129 pbc="T T T" -Sc 2.67705844 0.38167581 3.87485265 0.00317419 -0.00125809 0.00597847 -S -0.11588149 0.38164629 1.19350120 0.00612619 0.00141763 0.00223896 -S 1.89516438 2.57768199 -0.68213954 -0.00097474 0.00147930 -0.00330456 -Na 4.22430686 2.57790994 2.19073462 -0.00832563 -0.00163884 -0.00491287 -4 -Lattice="3.83275791 1.143e-05 0.00395965 -0.0001041 5.20559379 -0.00010094 -0.00387396 1.835e-05 3.83282196" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68417233 stress="8.854136189377606e-06 -3.4279990911723583e-06 -1.3821197808355887e-06 -3.4279990911723583e-06 1.559019753235935e-05 -2.8862236160274397e-06 -1.3821197808355887e-06 -2.8862236160274397e-06 1.519016672946324e-05" free_energy=-21.70317131 pbc="T T T" -Sc 1.89247425 0.45160405 3.35534411 -0.00052763 -0.00066594 -0.00052373 -S 3.80661848 0.45259337 1.43665461 0.00047462 0.00010380 0.00048730 -S 1.89010877 3.05558937 3.35297107 0.00022216 0.00045320 0.00014547 -Na 3.80868480 3.05530148 1.43880274 -0.00016915 0.00010894 -0.00010904 -16 -Lattice="7.07145561 -3.1e-07 -3.1e-07 0.0 7.07145561 -3.1e-07 0.0 0.0 7.07145561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.24410307 stress="-0.04514806753570124 -0.019278066518395174 0.00043190617751897735 -0.019278066518395174 -0.03328635833131238 -0.023780516870215963 0.00043190617751897735 -0.023780516870215963 -0.054160584234883874" free_energy=-71.36839076 pbc="T T T" -Sc 3.25983284 1.51570081 6.42376862 -1.16864029 -3.17361975 -1.33175223 -Sc 5.89287965 2.94643960 6.48216728 2.57645824 -1.25375671 0.23344093 -Sc 2.35715185 -0.00000010 1.76786380 -1.61833480 -3.41208398 -0.22634583 -Sc 4.12501575 -0.00000018 4.12501557 1.81965531 -3.47566699 -0.10629844 -S 1.17857596 3.53572775 -0.00000021 -2.02567384 -1.22361888 -1.66813691 -S 1.17857596 4.71430371 2.35715159 1.06658646 0.63588503 0.81464609 -S 0.00000000 6.48216767 1.17857567 0.99044193 1.43050946 -0.31980949 -S 5.89287965 5.30359145 2.94643937 -0.91863944 -0.47613186 2.54551468 -S 5.89287965 0.58928769 5.89287937 -1.40373887 0.27974890 -0.80497469 -S 5.30359171 4.71430353 0.58928750 -0.93851530 1.82130335 -0.31783439 -S 3.53572781 4.71430361 2.94643950 -0.08600238 1.37841293 1.03324333 -S 3.53572781 3.53572765 -0.00000031 1.84555018 3.43532039 1.09102297 -Li 1.76786390 1.17857588 4.12501562 -1.49843139 0.83798317 0.21408306 -Li 0.58928794 4.12501572 4.71430356 0.60212139 0.84831999 -0.41996049 -Li 4.12501575 1.76786372 1.76786364 0.82850471 1.65707345 0.33883311 -Li 5.30359171 2.35715161 4.12501541 -0.07134190 0.69032150 -1.07567170 -16 -Lattice="7.07145561 -3.1e-07 -3.1e-07 0.0 7.07145561 -3.1e-07 0.0 0.0 7.07145561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.24410307 stress="-0.04514806753570124 -0.019278066518395174 0.00043190617751897735 -0.019278066518395174 -0.03328635833131238 -0.023780516870215963 0.00043190617751897735 -0.023780516870215963 -0.054160584234883874" free_energy=-71.36839076 pbc="T T T" -Sc 3.25983284 1.51570081 6.42376862 -1.16864029 -3.17361975 -1.33175223 -Sc 5.89287965 2.94643960 6.48216728 2.57645824 -1.25375671 0.23344093 -Sc 2.35715185 -0.00000010 1.76786380 -1.61833480 -3.41208398 -0.22634583 -Sc 4.12501575 -0.00000018 4.12501557 1.81965531 -3.47566699 -0.10629844 -S 1.17857596 3.53572775 -0.00000021 -2.02567384 -1.22361888 -1.66813691 -S 1.17857596 4.71430371 2.35715159 1.06658646 0.63588503 0.81464609 -S 0.00000000 6.48216767 1.17857567 0.99044193 1.43050946 -0.31980949 -S 5.89287965 5.30359145 2.94643937 -0.91863944 -0.47613186 2.54551468 -S 5.89287965 0.58928769 5.89287937 -1.40373887 0.27974890 -0.80497469 -S 5.30359171 4.71430353 0.58928750 -0.93851530 1.82130335 -0.31783439 -S 3.53572781 4.71430361 2.94643950 -0.08600238 1.37841293 1.03324333 -S 3.53572781 3.53572765 -0.00000031 1.84555018 3.43532039 1.09102297 -Li 1.76786390 1.17857588 4.12501562 -1.49843139 0.83798317 0.21408306 -Li 0.58928794 4.12501572 4.71430356 0.60212139 0.84831999 -0.41996049 -Li 4.12501575 1.76786372 1.76786364 0.82850471 1.65707345 0.33883311 -Li 5.30359171 2.35715161 4.12501541 -0.07134190 0.69032150 -1.07567170 -4 -Lattice="3.92483186 -1.7e-07 -1.7e-07 0.0 4.78147828 -2.1e-07 0.0 0.0 4.44321581" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.8481383 stress="-0.17688441538891791 0.013051550140307728 -0.025664559291514535 0.013051550140307728 -0.031218841937054938 -0.05406857708156117 -0.025664559291514535 -0.05406857708156117 -0.20375989019050353" free_energy=-16.85777737 pbc="T T T" -Sc 2.87562850 0.72904521 1.27715202 -2.10620029 2.79930034 2.15889720 -S 0.78496637 -0.00000003 2.22160787 2.02185033 -1.53212656 -1.56501021 -S 2.74738230 4.30333033 3.99889392 -0.10192964 -3.25139487 -1.62378368 -Na 0.78496618 1.91259113 3.55457266 0.18627959 1.98422108 1.02989669 -4 -Lattice="3.92483186 -1.7e-07 -1.7e-07 0.0 4.78147828 -2.1e-07 0.0 0.0 4.44321581" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.0229483 stress="-0.11897519737544283 3.0055238214595723e-05 1.5181210163867597e-05 3.0055238214595723e-05 0.03500057160489556 -0.0010362068441437092 1.5181210163867597e-05 -0.0010362068441437092 -0.07886917236809053" free_energy=-18.07258413 pbc="T T T" -Sc 2.78068332 0.81749606 1.42696388 -0.00592144 -0.00636880 -0.00010566 -S 0.81801730 -0.30051308 1.91580329 -0.00097159 0.00158132 0.00142376 -S 2.77874979 4.11723156 4.00940609 0.00199294 -0.00266501 -0.00100221 -Na 0.81549293 2.31075210 3.70005317 0.00490010 0.00745249 -0.00031589 -4 -Lattice="4.65827009 0.00126186 -0.00016754 -0.00028689 3.48780065 -0.10729188 0.00016872 -0.1469895 4.88524711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.45108473 stress="1.3602682573858715e-05 -1.089580872256353e-05 -3.3766377125754653e-06 -1.089580872256353e-05 2.8886590528883593e-05 -1.7816119414941348e-05 -3.3766377125754653e-06 -1.7816119414941348e-05 3.653291356278415e-05" free_energy=-20.45702433 pbc="T T T" -Sc 3.29884318 0.63050059 1.65254631 -0.00050220 0.00031509 0.00076920 -S 0.96961654 3.15964498 1.80967416 0.00028330 -0.00035801 -0.00056363 -S 3.29866528 2.99324001 4.20587170 0.00007211 0.00066277 -0.00042899 -Na 0.96968875 1.40703571 4.22022329 0.00014679 -0.00061984 0.00022342 -4 -Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.70492721 stress="-0.7838417284562089 -0.22822132225810593 -0.23859088883666726 -0.22822132225810593 -0.9142613396758911 -0.35791755303086753 -0.23859088883666726 -0.35791755303086753 -0.3237486736331236" free_energy=-9.71849283 pbc="T T T" -Li 0.20732895 3.91644951 2.44453980 -3.98153603 1.96267065 -0.21118597 -S 1.94122163 -0.38645587 1.32554818 -8.47334807 -19.42511918 -11.22091298 -S 2.64720469 0.76104106 2.06284236 16.83389242 16.38385027 17.79005080 -Sc 1.31229824 2.22172543 1.47563245 -4.37900832 1.07859826 -6.35795185 -4 -Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7594351 stress="-0.3996598977460251 0.013879463126166721 -0.029713616870922204 0.013879463126166721 -0.37527830794321376 -0.010571042206035417 -0.029713616870922204 -0.010571042206035417 -0.25513367858650504" free_energy=-18.77052603 pbc="T T T" -Li 0.21892740 3.93841505 2.70715981 0.00224783 -0.00256046 0.00235232 -S 2.02333643 -0.50460575 1.01450357 0.00157617 -0.00157060 0.00061097 -S 2.60532774 1.07779117 2.66009828 0.00187371 0.00225048 -0.00642854 -Sc 1.26046190 2.00115968 0.92680113 -0.00569772 0.00188058 0.00346525 -4 -Lattice="3.2807456 -1.23171649 -0.59961497 0.0 4.3225971 1.34875256 0.0 0.0 3.4814272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7594351 stress="-0.3996598977460251 0.013879463126166721 -0.029713616870922204 0.013879463126166721 -0.37527830794321376 -0.010571042206035417 -0.029713616870922204 -0.010571042206035417 -0.25513367858650504" free_energy=-18.77052603 pbc="T T T" -Li 0.21892740 3.93841505 2.70715981 0.00224783 -0.00256046 0.00235232 -S 2.02333643 -0.50460575 1.01450357 0.00157617 -0.00157060 0.00061097 -S 2.60532774 1.07779117 2.66009828 0.00187371 0.00225048 -0.00642854 -Sc 1.26046190 2.00115968 0.92680113 -0.00569772 0.00188058 0.00346525 -4 -Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.84015484 stress="-0.154146934341535 0.01851816863685445 -0.01506149713253886 0.01851816863685445 -0.49432293521705595 0.04583881849014183 -0.01506149713253886 0.04583881849014183 -0.5016048991519525" free_energy=-16.85554059 pbc="T T T" -Li 1.57859450 1.13507031 -0.64753172 0.01811073 0.59994183 0.70930731 -S 0.04289517 3.30814159 1.60559535 1.58344681 0.15632877 2.23809744 -S 2.89427225 -0.17266417 2.45083670 -3.48823241 2.10486175 -1.98227762 -Sc 0.00000000 1.16947521 1.61245220 1.88667486 -2.86113235 -0.96512714 -4 -Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.25015457 stress="-0.19020004405496815 -0.0647653085202228 0.12967651310893477 -0.0647653085202228 -0.08788432951274283 0.025686560374005928 0.12967651310893477 0.025686560374005928 -0.12803376409123546" free_energy=-20.28787367 pbc="T T T" -Li 1.75066376 1.42824937 -0.55392953 -0.00526799 0.00496013 0.00643624 -S 0.48364739 3.20556559 2.32863021 0.00239463 -0.00075958 -0.00694840 -S 2.22125397 -0.15096122 1.93438658 0.00156753 -0.00013220 0.00654869 -Sc 0.06019676 0.95716927 1.31226526 0.00130583 -0.00406834 -0.00603653 -4 -Lattice="3.48022525 -1.75624338 -1.27376371 0.0 3.89825071 -1.27376371 0.0 0.0 4.101077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.25015457 stress="-0.19020004405496815 -0.0647653085202228 0.12967651310893477 -0.0647653085202228 -0.08788432951274283 0.025686560374005928 0.12967651310893477 0.025686560374005928 -0.12803376409123546" free_energy=-20.28787367 pbc="T T T" -Li 1.75066376 1.42824937 -0.55392953 -0.00526799 0.00496013 0.00643624 -S 0.48364739 3.20556559 2.32863021 0.00239463 -0.00075958 -0.00694840 -S 2.22125397 -0.15096122 1.93438658 0.00156753 -0.00013220 0.00654869 -Sc 0.06019676 0.95716927 1.31226526 0.00130583 -0.00406834 -0.00603653 -4 -Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.75719462 stress="-0.33969368797695043 0.014273279913784647 -0.020723070240172115 0.014273279913784647 -0.24384865435430028 -0.04169345998610643 -0.020723070240172115 -0.04169345998610643 -0.060363841092443936" free_energy=-19.7572172 pbc="T T T" -Sc 0.12812695 1.09835011 1.88218550 -2.13155638 -3.35221409 -3.14990017 -Li 2.35164093 3.34983913 1.62316676 -4.38824327 0.78709414 -1.58208107 -S 4.04286346 3.01813491 2.17828156 5.13818438 4.30462127 4.27653535 -S 2.24989936 1.26493808 2.03107878 1.38161528 -1.73950132 0.45544589 -4 -Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.92527884 stress="-0.06002219828422053 -1.0661121737921193e-07 -0.005704660023959326 -1.0661121737921193e-07 -0.002015681640883921 -3.8064467555111645e-07 -0.005704660023959326 -3.8064467555111645e-07 -0.022328241403333806" free_energy=-23.92532742 pbc="T T T" -Sc -0.10379704 1.12869767 1.51504574 -0.00281882 0.00000187 0.00594351 -Li 2.20115435 3.23693693 0.76444459 0.00163633 0.00001347 -0.00667052 -S 4.43820912 3.23692864 3.28660675 -0.00082772 -0.00001328 -0.00067129 -S 2.23696428 1.12869899 2.14861555 0.00201021 -0.00000206 0.00139830 -4 -Lattice="4.49979872 -2.2e-07 -0.47456173 0.0 4.21645994 -1.8e-07 0.0 0.0 3.58759575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.92527884 stress="-0.06002219828422053 -1.0661121737921193e-07 -0.005704660023959326 -1.0661121737921193e-07 -0.002015681640883921 -3.8064467555111645e-07 -0.005704660023959326 -3.8064467555111645e-07 -0.022328241403333806" free_energy=-23.92532742 pbc="T T T" -Sc -0.10379704 1.12869767 1.51504574 -0.00281882 0.00000187 0.00594351 -Li 2.20115435 3.23693693 0.76444459 0.00163633 0.00001347 -0.00667052 -S 4.43820912 3.23692864 3.28660675 -0.00082772 -0.00001328 -0.00067129 -S 2.23696428 1.12869899 2.14861555 0.00201021 -0.00000206 0.00139830 -4 -Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.36378905 stress="-0.014550875975433532 -0.004434900882807839 -0.024718164006303795 -0.004434900882807839 -0.1165305837609686 -0.01184190005252135 -0.024718164006303795 -0.01184190005252135 -0.007523810123993042" free_energy=-19.38609296 pbc="T T T" -Sc 1.10885866 0.77722155 4.08430465 0.08932120 -1.21020906 -0.52282286 -Li 4.06686867 2.45381970 2.25154723 0.94383762 0.91864354 -0.08452787 -S 2.19635608 3.87783829 2.13954773 -0.19791089 0.12814449 0.18459288 -S 2.14029291 1.71223440 1.71223450 -0.83524793 0.16342103 0.42275784 -4 -Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.62150071 stress="0.02457191551724333 -0.011626021836905337 -0.005533609356734411 -0.011626021836905337 -0.1096500386344921 -3.104510411290605e-05 -0.005533609356734411 -3.104510411290605e-05 0.017527270474074316" free_energy=-19.67822547 pbc="T T T" -Sc 0.81033343 0.54193488 4.24904829 0.00540361 -0.00063297 -0.00271061 -Li 4.30194684 2.73000583 2.07480096 -0.00721198 -0.00109699 0.00486786 -S 2.10625134 3.91217450 2.29788387 -0.00081619 0.00197140 -0.00536452 -S 2.29384476 1.63699874 1.56590109 0.00262455 -0.00024145 0.00320726 -4 -Lattice="4.28058582 -1.9e-07 -1.9e-07 0.0 4.28058582 -1.9e-07 0.0 0.0 4.28058582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.62150071 stress="0.02457191551724333 -0.011626021836905337 -0.005533609356734411 -0.011626021836905337 -0.1096500386344921 -3.104510411290605e-05 -0.005533609356734411 -3.104510411290605e-05 0.017527270474074316" free_energy=-19.67822547 pbc="T T T" -Sc 0.81033343 0.54193488 4.24904829 0.00540361 -0.00063297 -0.00271061 -Li 4.30194684 2.73000583 2.07480096 -0.00721198 -0.00109699 0.00486786 -S 2.10625134 3.91217450 2.29788387 -0.00081619 0.00197140 -0.00536452 -S 2.29384476 1.63699874 1.56590109 0.00262455 -0.00024145 0.00320726 -4 -Lattice="3.51864206 -1.5e-07 -1.5e-07 0.0 3.63464037 -1.6e-07 0.0 0.0 5.52587841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.45321063 stress="-0.8780957831587404 0.05646385871916476 -0.052877756116362376 0.05646385871916476 -0.8274736314889061 -0.03074981816012279 -0.052877756116362376 -0.03074981816012279 -0.17574589607318283" free_energy=-6.4799105 pbc="T T T" -Sc 1.23907939 0.67934967 2.95009615 7.25689505 -2.86991911 13.91677474 -Li 2.81756026 2.68005350 3.43913413 0.16041736 3.70115471 4.01659054 -S 3.06569138 1.25595955 2.45594050 -7.44784104 -1.09454125 -8.72757252 -S 1.05559262 2.54424832 2.21035154 0.03052864 0.26330565 -9.20579276 -4 -Lattice="3.51864206 -1.5e-07 -1.5e-07 0.0 3.63464037 -1.6e-07 0.0 0.0 5.52587841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60693783 stress="-0.17098452723221766 -6.523625338373182e-08 -5.3604963950301576e-05 -6.523625338373182e-08 -0.16615093406935325 4.225270742385308e-05 -5.3604963950301576e-05 4.225270742385308e-05 0.01803276094215742" free_energy=-17.66583133 pbc="T T T" -Sc 1.16433505 0.88144760 3.49696520 0.00455889 0.00050800 -0.00123895 -Li 2.92407508 2.69919325 3.84659577 -0.00195732 -0.00169629 -0.00104228 -S 2.92422688 0.88063925 1.83535664 -0.00055050 0.00147700 -0.00009348 -S 1.16528660 2.69833090 1.87660466 -0.00205107 -0.00028872 0.00237471 -4 -Lattice="4.70065976 0.00186669 -0.10961036 -0.00226881 4.5599531 -0.0206493 -0.10751622 0.01544332 3.36080623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.10933032 stress="-4.784820787218917e-05 3.0319690956259397e-06 4.1887229615477864e-05 3.0319690956259397e-06 -1.5740979909822436e-05 -1.7288268746656274e-05 4.1887229615477864e-05 -1.7288268746656274e-05 1.363522580244107e-05" free_energy=-23.11912396 pbc="T T T" -Sc 1.36677646 1.11771026 2.50511860 -0.00502166 -0.00042413 0.01222852 -Li 3.88611714 3.39465355 1.54496329 0.00270243 0.00036368 -0.03225652 -S 3.89929875 1.11308259 1.17481089 0.00258531 -0.00035130 0.01060918 -S 1.55336691 3.39210622 1.20358156 -0.00026608 0.00041174 0.00941882 -4 -Lattice="4.12890001 -1.8e-07 -1.8e-07 0.0 4.12890001 -1.8e-07 0.0 0.0 4.12890001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.30899284 stress="-0.4346462364319629 0.01748258970101182 0.03909335423252233 0.01748258970101182 -0.4041456406202479 0.024386302922390017 0.03909335423252233 0.024386302922390017 -0.05071685880638211" free_energy=-18.30899475 pbc="T T T" -Sc 2.76439815 2.71662735 1.63246377 4.76804191 3.15723838 -5.59845355 -Li 0.39824830 0.51485296 2.50410606 -0.42668623 4.35409454 0.95437893 -S 0.79261238 2.91219163 2.20115297 -4.99668172 -3.70950422 0.62498333 -S 2.47734001 0.82578010 2.47734015 0.65532605 -3.80182870 4.01909129 -4 -Lattice="4.12890001 -1.8e-07 -1.8e-07 0.0 4.12890001 -1.8e-07 0.0 0.0 4.12890001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.1030904 stress="-0.17876124243842167 -8.827990507649281e-08 -0.00011624438128862754 -8.827990507649281e-08 -0.17875795129690114 2.829589410521e-05 -0.00011624438128862754 2.829589410521e-05 0.05977824247128098" free_energy=-21.15711198 pbc="T T T" -Sc 2.64330411 2.77286488 1.18982215 -0.00383603 0.00070281 -0.00079290 -Li 0.57391780 0.71153744 2.44255545 0.00184796 -0.00163401 0.00001407 -S 0.57680320 2.77575272 2.59137256 0.00007688 -0.00135654 0.00086798 -S 2.63857372 0.70929705 2.59131282 0.00191119 0.00228774 -0.00008914 -4 -Lattice="4.49940972 1.34e-05 0.00242215 -6.546e-05 4.49707219 -0.00964405 0.00242043 -0.00701528 3.22867556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.00843602 stress="-2.586833402880722e-05 -5.885056539704066e-07 -3.935895654781983e-06 -5.885056539704066e-07 -2.1210220870051037e-05 1.9408035042025252e-05 -3.935895654781983e-06 1.9408035042025252e-05 -9.3559972136625e-06" free_energy=-23.0532351 pbc="T T T" -Sc 2.87694485 3.02367754 0.98308647 -0.00086937 0.00148573 -0.00736557 -Li 0.62743613 0.77346589 0.91144492 0.00061591 -0.00033454 0.00609432 -S 0.63012813 3.01275293 2.49009361 -0.00014734 -0.00098567 0.00048864 -S 2.88038046 0.76606247 2.49598418 0.00040081 -0.00016552 0.00078262 -4 -Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78138837 stress="0.07284450852973026 0.023690265671863185 0.039609656298886874 0.023690265671863185 -0.03351142625785593 -0.016402574284773888 0.039609656298886874 -0.016402574284773888 -0.06632708321941332" free_energy=-18.80622499 pbc="T T T" -Sc 2.19185397 3.11666277 0.11868236 -0.48046780 0.53192769 -1.62178097 -Li 1.61781463 2.36635029 2.43264988 1.53822779 -2.25280639 0.16527607 -S 0.15871686 0.23313966 3.19424764 -0.20020183 1.26084448 0.08987415 -S 3.98326042 1.58694895 2.77850743 -0.85755817 0.46003422 1.36663074 -4 -Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.53514003 stress="0.09000997521608575 -0.00012052673063196905 -0.03241459262092361 -0.00012052673063196905 -0.0495647274707755 -6.882328612743169e-05 -0.03241459262092361 -6.882328612743169e-05 -0.047375529941324185" free_energy=-20.5625878 pbc="T T T" -Sc 1.78759602 3.41225118 -0.18401340 -0.00767326 -0.00305441 0.00453954 -Li 1.83694693 1.82426845 2.36365847 -0.00077152 0.00451922 0.00003738 -S 0.41494898 0.23828764 3.07387021 0.00311389 0.00205900 -0.00000590 -S 3.91215391 1.82829439 3.27057216 0.00533089 -0.00352380 -0.00457103 -4 -Lattice="4.42584491 -3.3e-07 -2.51358672 0.0 3.17389728 -1.4e-07 0.0 0.0 5.16279317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.53514003 stress="0.09000997521608575 -0.00012052673063196905 -0.03241459262092361 -0.00012052673063196905 -0.0495647274707755 -6.882328612743169e-05 -0.03241459262092361 -6.882328612743169e-05 -0.047375529941324185" free_energy=-20.5625878 pbc="T T T" -Sc 1.78759602 3.41225118 -0.18401340 -0.00767326 -0.00305441 0.00453954 -Li 1.83694693 1.82426845 2.36365847 -0.00077152 0.00451922 0.00003738 -S 0.41494898 0.23828764 3.07387021 0.00311389 0.00205900 -0.00000590 -S 3.91215391 1.82829439 3.27057216 0.00533089 -0.00352380 -0.00457103 -4 -Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.84467222 stress="-0.15634424155117468 -0.02322040832890426 -0.15622924806193753 -0.02322040832890426 -0.4685007137884708 -0.024792245564141488 -0.15622924806193753 -0.024792245564141488 -0.3319674471684814" free_energy=-18.85267198 pbc="T T T" -Li 0.20636701 0.43644840 1.90985047 1.22631347 -3.84401902 1.25410011 -S 2.35456241 4.00314500 1.48763747 -1.88585831 -0.04297106 -1.72321139 -S 2.27668493 1.36711538 1.45837017 -4.35591042 -3.25472166 -4.24178726 -Sc 0.00000000 2.48265351 1.97017774 5.01545527 7.14171173 4.71089853 -4 -Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.17568317 stress="-0.09879881859776543 8.804142325430193e-05 -0.019437174769439753 8.804142325430193e-05 -0.33649232132772366 4.914024395181089e-05 -0.019437174769439753 4.914024395181089e-05 -0.13415442507373282" free_energy=-21.20949379 pbc="T T T" -Li 0.27899368 0.20977806 2.12543251 0.00554681 0.00408974 0.00416207 -S 2.18042864 4.01106516 1.34850011 -0.00673116 -0.00336277 -0.00290866 -S 2.17960035 1.37568531 1.34791437 -0.00047520 -0.00268831 -0.00218031 -Sc 0.19859167 2.69283381 2.00418885 0.00165956 0.00196133 0.00092689 -4 -Lattice="3.22319221 -1.1e-07 0.94616649 0.0 4.96530703 -2.2e-07 0.0 0.0 3.28362936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.17568317 stress="-0.09879881859776543 8.804142325430193e-05 -0.019437174769439753 8.804142325430193e-05 -0.33649232132772366 4.914024395181089e-05 -0.019437174769439753 4.914024395181089e-05 -0.13415442507373282" free_energy=-21.20949379 pbc="T T T" -Li 0.27899368 0.20977806 2.12543251 0.00554681 0.00408974 0.00416207 -S 2.18042864 4.01106516 1.34850011 -0.00673116 -0.00336277 -0.00290866 -S 2.17960035 1.37568531 1.34791437 -0.00047520 -0.00268831 -0.00218031 -Sc 0.19859167 2.69283381 2.00418885 0.00165956 0.00196133 0.00092689 -4 -Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.50657564 stress="-0.31794204156820516 -0.12671732255625234 -0.00771132715931839 -0.12671732255625234 -0.6557273760276306 0.25565553257510126 -0.00771132715931839 0.25565553257510126 -0.28701707860422176" free_energy=-16.51119203 pbc="T T T" -Li 0.48052764 0.62330274 0.95950922 -2.60480421 2.69006274 -2.57349654 -S 1.91441379 0.13606035 1.95882441 1.04023167 -9.27434626 4.04496720 -S 2.03836755 1.84508089 1.38816401 -0.48063755 5.97308602 0.47975558 -Sc 0.00000000 3.33661817 1.28415294 2.04521009 0.61119750 -1.95122624 -4 -Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66896987 stress="-0.2778353406178975 -0.04569523213579525 -0.017060512090328463 -0.04569523213579525 -0.5205010110206197 0.06396186402272586 -0.017060512090328463 0.06396186402272586 -0.26890180360070326" free_energy=-19.6807401 pbc="T T T" -Li 0.59417162 0.86433698 0.50514661 0.00107980 0.00940117 -0.00119197 -S 1.69831976 -0.17637474 2.18402608 -0.00312937 -0.00490182 0.00367986 -S 2.06221843 1.97062382 1.67538533 0.00108590 -0.00334057 -0.00140353 -Sc 0.07859921 3.28247606 1.22609256 0.00096367 -0.00115879 -0.00108437 -4 -Lattice="3.04862704 -1.9e-07 -1.02804283 0.0 4.76659739 -2.1e-07 0.0 0.0 3.210382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66896987 stress="-0.2778353406178975 -0.04569523213579525 -0.017060512090328463 -0.04569523213579525 -0.5205010110206197 0.06396186402272586 -0.017060512090328463 0.06396186402272586 -0.26890180360070326" free_energy=-19.6807401 pbc="T T T" -Li 0.59417162 0.86433698 0.50514661 0.00107980 0.00940117 -0.00119197 -S 1.69831976 -0.17637474 2.18402608 -0.00312937 -0.00490182 0.00367986 -S 2.06221843 1.97062382 1.67538533 0.00108590 -0.00334057 -0.00140353 -Sc 0.07859921 3.28247606 1.22609256 0.00096367 -0.00115879 -0.00108437 +Lattice="5.23542451 -2.3e-07 -2.3e-07 0.0 5.23542451 -2.3e-07 0.0 0.0 5.23542451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.810041427612305 pbc="T T T" +Li 0.44069914 3.86971328 0.91360050 0.19294897 0.31560534 0.26246047 +Li 2.82338994 0.42786395 3.03489670 0.40552521 -0.20637596 0.15267321 +Li 2.34985370 2.29471248 3.86244742 -0.30135795 -0.65265787 0.08459681 +S 4.69099350 5.04924894 2.29543977 -0.66072536 0.70483851 -1.08657491 +S 4.14595262 2.80216409 4.39056637 -0.24150777 -0.58269155 -0.18943465 +S 1.53919496 3.81005468 2.76295856 0.16581464 -0.04695756 0.13278267 +S 2.78465952 1.15531514 1.11345928 0.02723825 -0.62883258 -0.42399871 +S 0.76292862 1.29729476 4.33174717 1.14126778 0.05896759 -0.06387043 +S 4.57383067 4.79466696 4.61042865 -1.56703520 0.64859998 1.88213253 +Sc 3.37213855 3.33202578 1.43420865 0.72854853 0.66915113 1.02501297 +Sc 0.56474147 1.72434714 1.69714375 0.37479949 -0.99219209 0.16476348 +Sc 2.08914401 4.65920239 4.94494244 -0.26551715 0.71254492 -1.94054258 12 -Lattice="5.23542451 -2.3e-07 -2.3e-07 0.0 5.23542451 -2.3e-07 0.0 0.0 5.23542451" Properties=species:S:1:pos:R:3:forces:R:3 energy=48.80680115 stress="-1.6710337693251154 -0.226779346660655 0.09744230009550767 -0.226779346660655 -1.8704926286239316 0.08653119614913309 0.09744230009550767 0.08653119614913309 -0.8167702637219758" free_energy=48.75420211 pbc="T T T" -Li 4.89760319 3.20934852 1.37140679 -1.01894420 3.64992280 -7.97113397 -Li 2.75720852 4.82064066 3.11871880 7.86362780 -1.22427205 20.34318832 -Li 2.06455945 2.58012443 2.63041974 2.12670550 2.39518872 2.10093137 -S 0.00000000 0.52354245 2.61771228 -15.67347652 -8.91854956 -0.00973372 -S 4.18833961 2.61771244 3.14125498 -1.38677310 -21.81788814 20.39669837 -S 1.04708490 4.18833967 2.61771250 -4.37257078 -21.59631111 1.85152782 -S 3.14125471 1.04708503 2.09416999 31.37428921 26.85193763 -12.57022774 -S 1.57062735 1.04708499 3.14125480 -4.41772399 18.80847867 49.51271939 -S 4.71188206 4.18833982 3.14125510 -6.92987826 8.61404727 17.44563098 -Sc 3.14125471 3.66479728 2.09417008 -11.76177298 7.42675888 -23.17122913 -Sc 0.52354245 2.09416983 2.09416990 3.09251743 19.23539879 -23.07209875 -Sc 2.09416980 0.00000007 2.09416987 1.10399990 -33.42471190 -44.85627293 +Lattice="6.37256934 -0.1476432 0.61733554 -0.20855608 6.92632869 -0.80281508 0.63678691 -0.75657089 6.42892511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.89958953857422 pbc="T T T" +Li 0.99809827 4.61638099 1.56210061 0.08078705 -0.20867905 -0.21632734 +Li 3.51753698 0.01221615 3.18048814 0.10594835 0.04981871 -0.04818832 +Li 3.03132138 2.79945201 4.52177336 -0.02984863 -0.01292433 -0.02908488 +S 5.62574973 5.91596192 2.52703665 -0.24389362 0.10351623 -0.24588208 +S 5.02177373 3.46350245 5.64727747 0.08813468 -0.13658383 -0.01176611 +S 2.51414112 4.65973095 3.25099664 -0.00277345 -0.01173563 0.17851606 +S 3.11345600 1.69424980 1.51389958 0.09040976 -0.19978718 0.07843729 +S 1.95844769 0.87561939 4.93556654 -0.19684444 0.09227723 -0.16999343 +S 5.55658093 5.48115583 5.70728351 -0.07328647 -0.00470236 0.64070719 +Sc 4.26889904 3.98598292 1.67855940 0.08406878 0.05854697 -0.20401517 +Sc 0.75783452 0.99503742 1.88905714 -0.35543811 0.40855515 0.19967295 +Sc 3.22147057 6.12698311 5.19940448 0.45273626 -0.13830209 -0.17207628 +16 +Lattice="7.82668199 -3.4e-07 -3.4e-07 0.0 7.82668199 -3.4e-07 0.0 0.0 6.09851283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.13170623779297 pbc="T T T" +Sc 6.50377495 6.86990051 0.57536227 -0.83805060 1.99240363 -1.06891227 +Sc 6.52223497 1.30444674 2.54104669 0.30665633 -0.02412570 1.96501434 +Sc 3.91334099 5.87001132 5.59030302 -1.63808632 -0.21262035 -0.50395817 +Sc 6.52223497 3.91334071 1.01641837 -0.37632480 -1.33410287 1.21511662 +S 0.00000000 1.30444702 0.50820933 -0.99627614 1.16003585 0.77169335 +S 2.60889397 -0.00000011 -0.00000011 0.77406579 -0.91996288 0.62667131 +S 1.95667050 5.87001141 4.06567490 -0.15381786 0.75178754 0.29445112 +S 3.26111752 3.26111738 4.57388434 1.09506512 0.14440840 0.74129975 +S 2.60889397 1.95667038 2.03283739 -0.69457430 1.42597723 -0.34033710 +S 1.95667050 3.91334091 2.54104678 0.62154257 -2.06141901 -0.93489420 +S 4.56556447 1.30444683 4.06567499 -0.46892762 0.85771799 0.32955924 +S 7.17445852 -0.00000031 4.57388431 0.21590428 -1.21907151 -1.75948954 +Li 0.00000000 5.87001149 2.54104678 0.96895444 0.37440154 2.21890259 +Li 5.87001149 3.91334074 4.57388420 -0.14555949 -0.56809038 -1.59210289 +Li 0.65222347 5.21778799 -0.00000025 2.51282907 0.14737052 -1.36403561 +Li 4.56556447 1.95667030 0.50820910 -1.18340075 -0.51471025 -0.59897846 +16 +Lattice="7.97404503 -0.93125564 -0.52145598 -0.85022369 7.59732115 -0.12522978 -0.38436174 -0.15603585 6.72094474" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.08470916748047 pbc="T T T" +Sc 6.28499180 6.40489004 -0.57134815 -0.23583443 0.59937471 0.74443549 +Sc 6.11722892 0.48813814 2.84025856 0.21455854 -0.25073409 -0.30824021 +Sc 2.93212982 4.58001145 5.95402641 0.08171838 0.24400322 0.25095025 +Sc 5.88092116 3.30796107 0.91357643 -0.38478678 0.09616905 0.02090423 +S -1.52672205 1.95134639 0.99017567 0.07967250 -0.54044223 -0.26010108 +S 3.08531185 -1.06183512 0.44118113 0.07193232 0.01333334 0.24572068 +S 1.71912998 4.98610614 3.89203711 0.08630203 0.17738357 0.05041030 +S 3.11946952 2.40172853 4.70777592 0.17609093 -1.13711357 0.29525822 +S 2.11879537 2.00461922 1.71354583 -0.16918121 0.47425830 -0.19960400 +S 1.22037438 3.80140124 1.99276790 -0.15454988 -0.37011006 -0.73640990 +S 4.39035404 0.67126772 4.44281592 -0.80474019 0.50075102 0.21901414 +S 7.33325528 -1.26488807 3.96835683 0.39475101 -0.08990373 -0.40093496 +Li -0.42560075 5.45512170 3.56951038 0.03928363 0.15157163 0.22256088 +Li 5.29475193 3.08508821 4.37079144 0.52034217 0.28235957 -0.09740437 +Li 0.52135914 5.05989677 -0.11788428 -0.11291147 -0.20443451 -0.11522028 +Li 3.51227051 1.11725973 -0.09755693 0.19735253 0.05353370 0.06866022 +16 +Lattice="7.97404503 -0.93125564 -0.52145598 -0.85022369 7.59732115 -0.12522978 -0.38436174 -0.15603585 6.72094474" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.08470916748047 pbc="T T T" +Sc 6.28499180 6.40489004 -0.57134815 -0.23583443 0.59937471 0.74443549 +Sc 6.11722892 0.48813814 2.84025856 0.21455854 -0.25073409 -0.30824021 +Sc 2.93212982 4.58001145 5.95402641 0.08171838 0.24400322 0.25095025 +Sc 5.88092116 3.30796107 0.91357643 -0.38478678 0.09616905 0.02090423 +S -1.52672205 1.95134639 0.99017567 0.07967250 -0.54044223 -0.26010108 +S 3.08531185 -1.06183512 0.44118113 0.07193232 0.01333334 0.24572068 +S 1.71912998 4.98610614 3.89203711 0.08630203 0.17738357 0.05041030 +S 3.11946952 2.40172853 4.70777592 0.17609093 -1.13711357 0.29525822 +S 2.11879537 2.00461922 1.71354583 -0.16918121 0.47425830 -0.19960400 +S 1.22037438 3.80140124 1.99276790 -0.15454988 -0.37011006 -0.73640990 +S 4.39035404 0.67126772 4.44281592 -0.80474019 0.50075102 0.21901414 +S 7.33325528 -1.26488807 3.96835683 0.39475101 -0.08990373 -0.40093496 +Li -0.42560075 5.45512170 3.56951038 0.03928363 0.15157163 0.22256088 +Li 5.29475193 3.08508821 4.37079144 0.52034217 0.28235957 -0.09740437 +Li 0.52135914 5.05989677 -0.11788428 -0.11291147 -0.20443451 -0.11522028 +Li 3.51227051 1.11725973 -0.09755693 0.19735253 0.05353370 0.06866022 +16 +Lattice="5.10007203 -2.2e-07 -2.2e-07 0.0 5.10007203 -2.2e-07 0.0 0.0 13.76539851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.70507049560547 pbc="T T T" +Sc 4.07304161 4.76767945 2.21315386 -0.07336906 -0.49980205 -0.75604022 +Sc 3.40004804 2.12502988 3.44134939 -0.52038264 -0.23400450 -0.58070838 +Sc 0.00000000 1.27501801 -0.00000006 6.95959520 -4.76360655 -0.46114397 +Sc 2.55003601 0.42500588 5.73558263 -0.34146714 -1.19375920 -0.24773283 +S 2.55003601 4.25005990 8.02981546 -0.22544739 0.82447064 -3.71545815 +S 0.00000000 3.40004804 9.17693224 -0.78568697 0.59784305 0.36641571 +S 0.85001202 1.70002396 11.47116527 0.69728708 -0.81307834 -0.36265233 +S 2.12503003 3.40004795 10.32404864 -0.39374563 -0.15035573 0.82297766 +S 0.42500599 3.82505400 -0.00000018 2.27730584 3.08348727 0.59561110 +S 3.82505402 4.67506588 10.32404852 1.04092312 -0.65676874 -0.14937913 +S 3.82505402 2.55003585 12.61828174 -3.75432611 1.69700503 -4.28126955 +S 3.82505402 2.55003585 1.14711622 -4.65909576 1.28942966 5.42531919 +Li 2.97504200 2.97504187 5.73558250 -0.02362651 0.64623308 1.53148043 +Li 2.12503003 1.70002390 8.02981559 -0.21203341 0.44805703 1.48359990 +Li 2.97504200 -0.00000013 12.61828189 -1.03898048 -0.30926803 -0.42619541 +Li 0.00000000 4.25006001 4.58846594 1.05304873 0.03411861 0.75517690 +16 +Lattice="4.94132101 0.52911657 0.05282474 0.53224262 4.8029448 -0.10174652 0.18134736 -0.3483055 16.46279681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.0748291015625 pbc="T T T" +Sc 4.52393518 4.74292668 2.25166959 -0.26663160 0.06135229 -0.15164223 +Sc 3.80203651 2.47534659 4.44143264 0.07082815 0.02054028 0.32462233 +Sc 0.52893846 1.70732416 -0.05025677 0.57337826 0.18444568 0.10032256 +Sc 2.26249901 0.62157812 6.07925101 -0.50175619 -0.08993554 -0.20307682 +S 3.64751446 5.40281978 8.15398474 0.18760979 -0.04137519 -0.12978342 +S 0.52788619 3.32702230 10.87199264 0.01798901 -0.05535877 -0.50683534 +S 0.32211096 1.16384528 14.02120616 -0.19265524 -0.14080536 0.21677324 +S 2.00055037 2.71468405 12.06980593 0.10466549 0.10654780 0.05240795 +S 1.35166660 4.09477744 0.50442167 0.14789508 0.14005759 -0.05431822 +S 3.95563323 4.63210431 12.00783730 0.00778779 0.05317505 0.08141488 +S 3.48164091 1.88016435 15.21268715 -0.26428759 -0.32245094 -0.06858289 +S 3.83921169 2.36906479 2.02144028 0.00661666 0.00835687 0.08997943 +Li 3.78135303 2.93110377 7.84175898 0.12160179 0.03534073 0.24770036 +Li 2.64255930 1.18827659 10.43311338 -0.06023099 0.00864477 0.05609726 +Li 2.92233423 -0.59693220 14.50104295 -0.01906328 0.00162490 -0.15787044 +Li 0.79521125 3.67554848 5.24918901 0.06625301 0.02983961 0.10279131 +16 +Lattice="4.94132101 0.52911657 0.05282474 0.53224262 4.8029448 -0.10174652 0.18134736 -0.3483055 16.46279681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.0748291015625 pbc="T T T" +Sc 4.52393518 4.74292668 2.25166959 -0.26663160 0.06135229 -0.15164223 +Sc 3.80203651 2.47534659 4.44143264 0.07082815 0.02054028 0.32462233 +Sc 0.52893846 1.70732416 -0.05025677 0.57337826 0.18444568 0.10032256 +Sc 2.26249901 0.62157812 6.07925101 -0.50175619 -0.08993554 -0.20307682 +S 3.64751446 5.40281978 8.15398474 0.18760979 -0.04137519 -0.12978342 +S 0.52788619 3.32702230 10.87199264 0.01798901 -0.05535877 -0.50683534 +S 0.32211096 1.16384528 14.02120616 -0.19265524 -0.14080536 0.21677324 +S 2.00055037 2.71468405 12.06980593 0.10466549 0.10654780 0.05240795 +S 1.35166660 4.09477744 0.50442167 0.14789508 0.14005759 -0.05431822 +S 3.95563323 4.63210431 12.00783730 0.00778779 0.05317505 0.08141488 +S 3.48164091 1.88016435 15.21268715 -0.26428759 -0.32245094 -0.06858289 +S 3.83921169 2.36906479 2.02144028 0.00661666 0.00835687 0.08997943 +Li 3.78135303 2.93110377 7.84175898 0.12160179 0.03534073 0.24770036 +Li 2.64255930 1.18827659 10.43311338 -0.06023099 0.00864477 0.05609726 +Li 2.92233423 -0.59693220 14.50104295 -0.01906328 0.00162490 -0.15787044 +Li 0.79521125 3.67554848 5.24918901 0.06625301 0.02983961 0.10279131 +16 +Lattice="7.04473021 -3.1e-07 -3.1e-07 0.0 7.04473021 -3.1e-07 0.0 0.0 7.04473021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.52731323242188 pbc="T T T" +Sc 5.12231795 2.71344782 4.01736576 0.88056076 0.85667437 -2.42104292 +Sc 2.34824338 2.34824328 2.93530407 -0.55318868 -2.65255666 -3.86390114 +Sc 5.87060848 1.17412147 6.45766907 0.72303796 -2.10003042 2.94545078 +Sc 2.93530428 4.10942580 5.28354735 1.59590435 1.01810122 3.06621766 +S 1.17412173 1.17412167 0.58706072 0.03126176 1.47021365 0.00716954 +S 3.52236510 6.45766923 -0.00000044 1.25617838 -0.63188732 -1.25059652 +S 6.45766938 5.87060820 -0.00000054 -0.28527483 -0.34909168 0.26176417 +S 0.00000000 3.52236510 2.34824322 -2.12920475 -2.30427623 -0.02136815 +S 0.00000000 5.87060848 2.34824312 -1.69429731 1.33328414 -1.26322961 +S 1.76118255 5.87060841 4.69648649 -1.14625931 2.39651322 0.43340790 +S 4.10942593 0.58706065 2.93530407 0.85817331 1.39046264 1.20415616 +S 1.76118255 4.69648675 2.93530399 2.29295039 1.09887946 -0.66870457 +Li 3.52236510 1.17412157 5.28354745 -1.94365585 -1.97844398 0.72513753 +Li 4.69648683 3.52236490 0.58706047 0.14899500 1.06703031 0.70381451 +Li 0.00000000 0.58706083 4.10942591 0.34713393 -1.33832455 -1.09733057 +Li 0.58706083 2.93530425 4.69648668 -0.38231495 0.72345126 1.23905444 +16 +Lattice="7.04473021 -3.1e-07 -3.1e-07 0.0 7.04473021 -3.1e-07 0.0 0.0 7.04473021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.52731323242188 pbc="T T T" +Sc 5.12231795 2.71344782 4.01736576 0.88056076 0.85667437 -2.42104292 +Sc 2.34824338 2.34824328 2.93530407 -0.55318868 -2.65255666 -3.86390114 +Sc 5.87060848 1.17412147 6.45766907 0.72303796 -2.10003042 2.94545078 +Sc 2.93530428 4.10942580 5.28354735 1.59590435 1.01810122 3.06621766 +S 1.17412173 1.17412167 0.58706072 0.03126176 1.47021365 0.00716954 +S 3.52236510 6.45766923 -0.00000044 1.25617838 -0.63188732 -1.25059652 +S 6.45766938 5.87060820 -0.00000054 -0.28527483 -0.34909168 0.26176417 +S 0.00000000 3.52236510 2.34824322 -2.12920475 -2.30427623 -0.02136815 +S 0.00000000 5.87060848 2.34824312 -1.69429731 1.33328414 -1.26322961 +S 1.76118255 5.87060841 4.69648649 -1.14625931 2.39651322 0.43340790 +S 4.10942593 0.58706065 2.93530407 0.85817331 1.39046264 1.20415616 +S 1.76118255 4.69648675 2.93530399 2.29295039 1.09887946 -0.66870457 +Li 3.52236510 1.17412157 5.28354745 -1.94365585 -1.97844398 0.72513753 +Li 4.69648683 3.52236490 0.58706047 0.14899500 1.06703031 0.70381451 +Li 0.00000000 0.58706083 4.10942591 0.34713393 -1.33832455 -1.09733057 +Li 0.58706083 2.93530425 4.69648668 -0.38231495 0.72345126 1.23905444 +4 +Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.188852310180664 pbc="T T T" +Li 1.22474453 0.42191938 1.17807146 -2.32561350 1.88126731 -2.11130381 +S 2.94107748 0.85248263 2.30395002 1.54470897 -6.64344883 7.47166252 +S 0.77537601 2.33420786 1.96965953 1.00403130 -1.33074665 4.56958961 +Sc 2.69088193 2.59020522 1.55741812 -0.22312808 6.09292841 -9.92994785 +4 +Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.46234130859375 pbc="T T T" +Li 0.94733256 0.62483532 0.67497367 -0.00286846 -0.00169349 -0.16019906 +S 2.86913075 0.62421292 3.33947921 -0.00097784 0.00523967 -1.18873906 +S 0.94669912 2.47548111 2.12061294 0.00492469 -0.00440162 1.00274098 +Sc 2.86891752 2.47428572 0.87403331 -0.00107860 0.00085551 0.34619692 +4 +Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.46234130859375 pbc="T T T" +Li 0.94733256 0.62483532 0.67497367 -0.00286846 -0.00169349 -0.16019906 +S 2.86913075 0.62421292 3.33947921 -0.00097784 0.00523967 -1.18873906 +S 0.94669912 2.47548111 2.12061294 0.00492469 -0.00440162 1.00274098 +Sc 2.86891752 2.47428572 0.87403331 -0.00107860 0.00085551 0.34619692 +16 +Lattice="7.36828561 -3.2e-07 -3.2e-07 0.0 7.36828561 -3.2e-07 0.0 0.0 6.28060828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.14543151855469 pbc="T T T" +Sc 3.63184345 2.40907320 5.91445345 0.15353633 -1.55013657 -0.07435931 +Sc 5.52621421 1.84207116 3.66368782 -0.53430128 1.51108730 -0.36311543 +Sc 4.91219043 4.29816637 1.57015167 2.81010795 -2.72844887 2.11837697 +Sc 6.75426183 6.75426154 2.61691955 0.56174541 -1.23623061 -2.27651119 +S 0.00000000 5.52621421 0.52338376 0.48917609 -2.04871178 0.38027886 +S 1.84207140 6.75426175 1.57015170 0.06659651 0.00866023 1.38290906 +S 1.84207140 0.61402370 5.75722417 0.55555606 0.49434736 0.46636939 +S 1.22804763 6.14023793 3.66368782 2.89652920 -2.03996849 -0.52858227 +S 3.68414281 3.68414265 3.66368782 0.16958153 0.42939514 -0.39540374 +S 1.84207140 3.07011895 4.71045600 -1.78048325 1.61464667 -0.84029150 +S 0.00000000 0.61402378 4.71045618 -0.34435585 1.24766183 1.56184781 +S 4.91219043 6.14023777 0.52338352 -1.54898298 3.64293456 -1.43210721 +Li 2.45609518 4.29816647 1.04676777 -2.55452561 1.11070585 0.27668786 +Li 5.52621421 1.22804739 1.04676777 0.38666373 -0.56091940 -0.93633842 +Li 6.75426183 3.07011874 5.75722385 1.40455973 0.63955933 0.41716582 +Li 4.29816658 6.75426165 3.14030366 -2.73140264 -0.53458196 0.24307352 +16 +Lattice="7.36828561 -3.2e-07 -3.2e-07 0.0 7.36828561 -3.2e-07 0.0 0.0 6.28060828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.14543151855469 pbc="T T T" +Sc 3.63184345 2.40907320 5.91445345 0.15353633 -1.55013657 -0.07435931 +Sc 5.52621421 1.84207116 3.66368782 -0.53430128 1.51108730 -0.36311543 +Sc 4.91219043 4.29816637 1.57015167 2.81010795 -2.72844887 2.11837697 +Sc 6.75426183 6.75426154 2.61691955 0.56174541 -1.23623061 -2.27651119 +S 0.00000000 5.52621421 0.52338376 0.48917609 -2.04871178 0.38027886 +S 1.84207140 6.75426175 1.57015170 0.06659651 0.00866023 1.38290906 +S 1.84207140 0.61402370 5.75722417 0.55555606 0.49434736 0.46636939 +S 1.22804763 6.14023793 3.66368782 2.89652920 -2.03996849 -0.52858227 +S 3.68414281 3.68414265 3.66368782 0.16958153 0.42939514 -0.39540374 +S 1.84207140 3.07011895 4.71045600 -1.78048325 1.61464667 -0.84029150 +S 0.00000000 0.61402378 4.71045618 -0.34435585 1.24766183 1.56184781 +S 4.91219043 6.14023777 0.52338352 -1.54898298 3.64293456 -1.43210721 +Li 2.45609518 4.29816647 1.04676777 -2.55452561 1.11070585 0.27668786 +Li 5.52621421 1.22804739 1.04676777 0.38666373 -0.56091940 -0.93633842 +Li 6.75426183 3.07011874 5.75722385 1.40455973 0.63955933 0.41716582 +Li 4.29816658 6.75426165 3.14030366 -2.73140264 -0.53458196 0.24307352 +16 +Lattice="12.47946414 7.11916265 3.34411708 0.0 5.28964775 -0.68374639 0.0 0.0 5.12881907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.0855712890625 pbc="T T T" +Sc 6.45739888 7.58114305 1.99859195 -5.50017786 -1.67699361 7.92479181 +Sc 4.15982134 3.69546613 1.37117066 -1.40131879 -1.05325246 -1.30818486 +Sc 7.27968737 5.03445283 1.83677722 0.04868042 0.60591143 -0.29636008 +Sc 8.31964280 8.71334427 3.42620794 0.93754959 1.03522825 1.96900165 +S 9.35959810 7.10258789 2.28017235 -1.03749967 -1.88816333 -1.35790420 +S 11.43950884 6.52589912 4.34764544 0.17639387 0.07997108 1.19457960 +S 0.00000000 0.00000000 3.41921273 -0.72928429 0.95270932 -0.62459850 +S 11.43950884 9.61152696 6.08580134 0.19195713 -0.52349740 0.18830979 +S 1.03995530 1.91567547 4.80915731 -0.34677020 0.12926400 -0.20652294 +S 2.07991073 2.50893907 2.09602260 0.09445325 0.43091470 -1.24544656 +S 4.15982134 7.22189798 3.47974926 1.66360545 0.14606053 0.46823162 +S 2.07991073 4.27215497 0.15850080 0.26968414 -0.62195963 0.60246438 +Li 7.27968737 7.67927671 5.76891990 5.09858894 -0.30050808 -8.34676170 +Li 4.15982134 6.34029001 1.02929746 -1.08876836 -0.14218280 -0.48214465 +Li 9.35959810 5.33937199 5.49989892 2.35246134 1.47643065 -0.02303265 +Li 5.19977677 4.28872973 3.78685507 -0.72955543 1.35006809 1.54357636 +16 +Lattice="12.47946414 7.11916265 3.34411708 0.0 5.28964775 -0.68374639 0.0 0.0 5.12881907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.0855712890625 pbc="T T T" +Sc 6.45739888 7.58114305 1.99859195 -5.50017786 -1.67699361 7.92479181 +Sc 4.15982134 3.69546613 1.37117066 -1.40131879 -1.05325246 -1.30818486 +Sc 7.27968737 5.03445283 1.83677722 0.04868042 0.60591143 -0.29636008 +Sc 8.31964280 8.71334427 3.42620794 0.93754959 1.03522825 1.96900165 +S 9.35959810 7.10258789 2.28017235 -1.03749967 -1.88816333 -1.35790420 +S 11.43950884 6.52589912 4.34764544 0.17639387 0.07997108 1.19457960 +S 0.00000000 0.00000000 3.41921273 -0.72928429 0.95270932 -0.62459850 +S 11.43950884 9.61152696 6.08580134 0.19195713 -0.52349740 0.18830979 +S 1.03995530 1.91567547 4.80915731 -0.34677020 0.12926400 -0.20652294 +S 2.07991073 2.50893907 2.09602260 0.09445325 0.43091470 -1.24544656 +S 4.15982134 7.22189798 3.47974926 1.66360545 0.14606053 0.46823162 +S 2.07991073 4.27215497 0.15850080 0.26968414 -0.62195963 0.60246438 +Li 7.27968737 7.67927671 5.76891990 5.09858894 -0.30050808 -8.34676170 +Li 4.15982134 6.34029001 1.02929746 -1.08876836 -0.14218280 -0.48214465 +Li 9.35959810 5.33937199 5.49989892 2.35246134 1.47643065 -0.02303265 +Li 5.19977677 4.28872973 3.78685507 -0.72955543 1.35006809 1.54357636 +4 +Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.905733108520508 pbc="T T T" +Sc 5.51507019 1.02220626 4.32070546 0.70882297 -1.24624968 -4.56834888 +Li 2.67945496 3.37746999 1.30682680 0.57296896 -0.68249094 -1.19366860 +S 1.14288603 0.80776703 2.09177722 -0.29570723 0.43367788 1.83441305 +S 3.87727598 1.73069042 2.00738499 -0.98608494 1.49506307 3.92760491 +4 +Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.659263610839844 pbc="T T T" +Sc 5.55209701 0.45721613 3.81891418 -0.14941053 -0.02509645 -0.17635882 +Li 2.45542266 3.80831524 1.20471998 0.05380884 0.00531217 -0.00643881 +S 0.83923497 0.48861290 2.82802317 0.38835019 0.00170326 0.04431960 +S 4.36793253 2.18398949 1.87503719 -0.29274833 0.01808111 0.13847800 +4 +Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.659263610839844 pbc="T T T" +Sc 5.55209701 0.45721613 3.81891418 -0.14941053 -0.02509645 -0.17635882 +Li 2.45542266 3.80831524 1.20471998 0.05380884 0.00531217 -0.00643881 +S 0.83923497 0.48861290 2.82802317 0.38835019 0.00170326 0.04431960 +S 4.36793253 2.18398949 1.87503719 -0.29274833 0.01808111 0.13847800 +4 +Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.208520889282227 pbc="T T T" +Sc 2.06967949 1.45003343 2.63673215 -6.51941299 5.81645918 5.01395464 +Li 0.18266332 3.57375269 2.39031315 -5.11140108 -1.76075256 -0.79672849 +S 3.72828180 1.64412073 1.79431970 9.22559834 3.40678740 -11.19312286 +S 1.86555316 3.37745838 2.87009191 2.40521312 -7.46249485 6.97589779 +4 +Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.826393127441406 pbc="T T T" +Sc 1.96177395 1.57296222 2.43647820 -0.00391894 0.00138912 0.02790467 +Li 0.09610483 3.44965111 2.40507002 -0.00035837 -0.00140657 -0.01029197 +S 3.82700601 1.57344418 1.02528682 0.00334174 -0.00051843 -0.44799781 +S 1.96129294 3.44930773 3.82462187 0.00093541 0.00053577 0.43038541 +4 +Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.826393127441406 pbc="T T T" +Sc 1.96177395 1.57296222 2.43647820 -0.00391894 0.00138912 0.02790467 +Li 0.09610483 3.44965111 2.40507002 -0.00035837 -0.00140657 -0.01029197 +S 3.82700601 1.57344418 1.02528682 0.00334174 -0.00051843 -0.44799781 +S 1.96129294 3.44930773 3.82462187 0.00093541 0.00053577 0.43038541 +4 +Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.643111228942871 pbc="T T T" +Li 0.75348652 1.69979353 2.30127811 1.24904084 0.89562827 3.63832545 +S 3.38339261 0.47286705 1.44108226 -0.64499664 -2.08926892 -3.73007345 +S 1.27109432 3.59202158 1.48005700 -1.53046465 1.71034813 -1.98641384 +Sc 2.61122571 2.23819358 1.86516142 0.92642045 -0.51670718 2.07816267 +4 +Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.070051193237305 pbc="T T T" +Li 0.60671971 1.48906576 3.21857240 -0.00340482 0.76459789 -0.74587345 +S 3.40589675 0.19968502 0.77842522 -1.81149125 -0.29190463 0.28672147 +S 1.53546365 3.92962489 0.77870644 1.81224990 -0.32280052 0.30990148 +Sc 2.47111905 2.38450004 2.31187473 0.00264654 -0.14989313 0.14925054 +4 +Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.070051193237305 pbc="T T T" +Li 0.60671971 1.48906576 3.21857240 -0.00340482 0.76459789 -0.74587345 +S 3.40589675 0.19968502 0.77842522 -1.81149125 -0.29190463 0.28672147 +S 1.53546365 3.92962489 0.77870644 1.81224990 -0.32280052 0.30990148 +Sc 2.47111905 2.38450004 2.31187473 0.00264654 -0.14989313 0.14925054 +4 +Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.280324935913086 pbc="T T T" +Li 0.77903771 2.97451892 3.32218849 -2.73044109 -0.95931548 3.50831223 +S 3.61786792 1.13658012 1.52817748 6.42097998 1.89730299 -4.68516397 +S 1.60252368 1.86449452 1.81752946 -3.76438594 3.36843395 -2.04574180 +Sc 2.22839667 0.00000009 2.22839676 0.07384842 -4.30642176 3.22259402 +4 +Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.63525390625 pbc="T T T" +Li 0.66439049 3.35350261 4.51238858 0.00261814 0.01236624 -0.14044787 +S 3.43548045 1.29949721 0.85046850 -3.48930097 0.45549178 0.05771528 +S 1.60546792 1.69248949 0.85074251 3.45685267 -0.46545094 0.07987849 +Sc 2.52248713 -0.36989561 2.68269264 0.02983046 -0.00240722 0.00285399 +4 +Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.63525390625 pbc="T T T" +Li 0.66439049 3.35350261 4.51238858 0.00261814 0.01236624 -0.14044787 +S 3.43548045 1.29949721 0.85046850 -3.48930097 0.45549178 0.05771528 +S 1.60546792 1.69248949 0.85074251 3.45685267 -0.46545094 0.07987849 +Sc 2.52248713 -0.36989561 2.68269264 0.02983046 -0.00240722 0.00285399 +4 +Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.49259376525879 pbc="T T T" +Li 0.07749174 0.65772503 -0.12588252 -2.95903659 3.08637524 -5.19810295 +S 0.75512109 1.42420628 1.42989031 0.62436199 -0.92512047 2.84032154 +S 1.27995966 3.93124722 1.52273945 -2.82701349 -1.97078514 -1.22642851 +Sc 2.04530074 5.73693683 -1.49854500 5.16168880 -0.19046834 3.58421063 +4 +Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.662059783935547 pbc="T T T" +Li 0.52071680 2.08205060 -0.24332990 -0.01956737 -0.10877727 0.02713962 +S 0.70415003 0.78825274 1.61400470 0.60088360 0.39145678 -0.09478892 +S 0.81007694 3.46786171 1.57502575 0.63147551 -0.00817716 -0.50004536 +Sc 2.12292946 5.41195032 -1.61749835 -1.21279061 -0.27450204 0.56769466 +4 +Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.662059783935547 pbc="T T T" +Li 0.52071680 2.08205060 -0.24332990 -0.01956737 -0.10877727 0.02713962 +S 0.70415003 0.78825274 1.61400470 0.60088360 0.39145678 -0.09478892 +S 0.81007694 3.46786171 1.57502575 0.63147551 -0.00817716 -0.50004536 +Sc 2.12292946 5.41195032 -1.61749835 -1.21279061 -0.27450204 0.56769466 +4 +Lattice="3.12611051 -2.24143061 -1.52319789 0.0 3.84663204 -1.52319789 0.0 0.0 4.13723457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1266403198242188 pbc="T T T" +Li 1.01161468 2.99966762 -1.85164187 7.57250547 -2.24872875 7.17724514 +S 0.68995160 0.13601477 2.17156266 36.44277191 34.36653137 -29.13365936 +S 2.37457994 -1.01737699 1.78007224 -0.14034188 3.84927630 2.86010623 +Sc 2.81349946 0.86329794 -0.17692006 -43.87494278 -35.96706390 19.09630775 +4 +Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.318439483642578 pbc="T T T" +Li 1.91918128 0.01355858 0.14268363 -1.58196771 -0.91408300 -1.90492678 +S 1.77550962 2.58991310 1.62772199 -1.05079293 3.63913631 -0.00520676 +S 0.08136593 1.12136277 1.90737248 2.97415400 -3.34926009 2.68382978 +Sc 3.26923260 1.04860707 1.44852450 -0.34139356 0.62420744 -0.77369624 +4 +Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.875808715820312 pbc="T T T" +Li 1.61002568 0.05896838 -0.18418799 0.23510209 0.13177636 0.24647516 +S 1.80258987 2.60510315 2.14749756 -0.33957666 0.42510474 -0.49047202 +S 0.27945081 1.04660185 2.14821682 0.16424212 -0.52158773 -0.49231654 +Sc 3.35322304 1.06276816 1.01477622 -0.05976743 -0.03529321 0.73631346 +4 +Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.875808715820312 pbc="T T T" +Li 1.61002568 0.05896838 -0.18418799 0.23510209 0.13177636 0.24647516 +S 1.80258987 2.60510315 2.14749756 -0.33957666 0.42510474 -0.49047202 +S 0.27945081 1.04660185 2.14821682 0.16424212 -0.52158773 -0.49231654 +Sc 3.35322304 1.06276816 1.01477622 -0.05976743 -0.03529321 0.73631346 +16 +Lattice="7.20163471 -3.1e-07 -3.1e-07 0.0 7.20163471 -3.1e-07 0.0 0.0 7.20163471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.04447937011719 pbc="T T T" +Sc 6.91369225 1.82005905 5.61893021 -0.16405757 -0.18135262 -1.63936424 +Sc 6.00136223 1.20027222 1.20027217 -0.89245856 -2.84022880 -1.57046056 +Sc 4.80108983 2.40054467 3.60081705 0.64227778 1.67745924 0.92949176 +Sc 1.20027248 4.20095351 6.60149828 0.12818357 -0.43667436 1.91009498 +S 3.60081736 4.80108968 3.60081699 -0.45225620 -0.96042645 0.68636757 +S 2.40054488 6.00136213 1.20027211 -0.41027680 0.13006601 -0.91094434 +S 2.40054488 6.00136213 6.00136187 0.09449920 1.83143187 -0.20389956 +S 0.60013620 4.80108980 1.80040845 -0.58682287 -0.68711060 -1.38549805 +S 6.00136223 -0.00000026 3.60081710 -0.65574193 0.87064552 1.59504414 +S 4.80108983 6.00136203 1.20027201 0.88627493 0.80792028 -1.65301704 +S 1.80040868 6.00136216 3.60081702 1.64589262 -0.59444159 1.10421491 +S 0.00000000 1.80040868 3.00068108 2.04213452 1.26150692 1.82269931 +Li 2.40054488 3.00068105 4.80108960 0.28839019 -0.31143346 -1.12775898 +Li 3.60081736 0.60013605 2.40054470 -1.47283363 -1.70082355 -0.08768680 +Li 0.00000000 6.60149851 6.60149822 0.00517587 -0.93397385 0.04826524 +Li 6.00136223 3.60081710 0.60013579 -1.09838152 2.06743550 0.48245180 +16 +Lattice="7.20163471 -3.1e-07 -3.1e-07 0.0 7.20163471 -3.1e-07 0.0 0.0 7.20163471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.04447937011719 pbc="T T T" +Sc 6.91369225 1.82005905 5.61893021 -0.16405757 -0.18135262 -1.63936424 +Sc 6.00136223 1.20027222 1.20027217 -0.89245856 -2.84022880 -1.57046056 +Sc 4.80108983 2.40054467 3.60081705 0.64227778 1.67745924 0.92949176 +Sc 1.20027248 4.20095351 6.60149828 0.12818357 -0.43667436 1.91009498 +S 3.60081736 4.80108968 3.60081699 -0.45225620 -0.96042645 0.68636757 +S 2.40054488 6.00136213 1.20027211 -0.41027680 0.13006601 -0.91094434 +S 2.40054488 6.00136213 6.00136187 0.09449920 1.83143187 -0.20389956 +S 0.60013620 4.80108980 1.80040845 -0.58682287 -0.68711060 -1.38549805 +S 6.00136223 -0.00000026 3.60081710 -0.65574193 0.87064552 1.59504414 +S 4.80108983 6.00136203 1.20027201 0.88627493 0.80792028 -1.65301704 +S 1.80040868 6.00136216 3.60081702 1.64589262 -0.59444159 1.10421491 +S 0.00000000 1.80040868 3.00068108 2.04213452 1.26150692 1.82269931 +Li 2.40054488 3.00068105 4.80108960 0.28839019 -0.31143346 -1.12775898 +Li 3.60081736 0.60013605 2.40054470 -1.47283363 -1.70082355 -0.08768680 +Li 0.00000000 6.60149851 6.60149822 0.00517587 -0.93397385 0.04826524 +Li 6.00136223 3.60081710 0.60013579 -1.09838152 2.06743550 0.48245180 +4 +Lattice="3.8608456 -1.8e-07 -0.34271382 0.0 5.91372499 -2.6e-07 0.0 0.0 3.21768783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.38515281677246 pbc="T T T" +Sc 3.53044092 0.54235193 -0.17804529 -4.17940283 0.99592561 0.57170439 +Li 1.15823040 4.09585486 1.91370646 0.44868171 -0.34413642 0.00125776 +S 1.12052256 1.22754260 1.83927120 3.78624320 -1.47273076 -0.04203719 +S 3.08867648 2.95686265 1.23947753 -0.05552268 0.82094133 -0.53092521 +4 +Lattice="3.8608456 -1.8e-07 -0.34271382 0.0 5.91372499 -2.6e-07 0.0 0.0 3.21768783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.11423683166504 pbc="T T T" +Sc 3.19054802 0.44316470 -0.10622780 -0.00431208 0.31392246 -0.01899350 +Li 1.25931251 4.28222590 1.72358265 -0.00037502 -0.21138343 0.02405775 +S 1.26055300 0.66632216 1.67310452 0.00331367 -0.02051091 0.00219935 +S 3.18745683 3.43089927 1.52395056 0.00137326 -0.08202811 -0.00726366 +4 +Lattice="4.50813639 -0.00097668 -0.13379926 0.00113762 4.64168656 0.0048948 0.18856696 -0.00350024 3.28218467" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.259654998779297 pbc="T T T" +Sc 3.73597124 0.56977855 0.08585435 0.00149447 0.00006701 -0.00026599 +Li 1.57739337 2.88940333 1.80542713 -0.00267129 -0.00010191 0.00895001 +S 1.57558804 0.56853608 1.79420705 0.00019999 -0.00000660 -0.00289506 +S 3.83081590 2.88880898 1.73003181 0.00097665 0.00004160 -0.00578916 +4 +Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.626279830932617 pbc="T T T" +Sc 2.97754051 0.99610303 2.95808198 -5.61999416 -3.96999907 7.96257305 +Li 0.55810627 3.88851002 2.59556572 -0.65691495 0.79645038 0.69230837 +S 1.70834652 2.48681473 1.98379509 4.76775455 3.51522088 -0.96789348 +S 0.00000000 1.69326269 1.70914161 1.50915396 -0.34167156 -7.68698740 +4 +Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.35268211364746 pbc="T T T" +Sc 2.54401986 1.36710842 3.66433201 0.14908746 0.15341349 0.17463441 +Li 0.24338165 3.32779747 2.42825825 0.00141254 -0.00041978 0.08210313 +S 2.31553423 3.20248432 1.55720237 0.22458836 -0.36410278 -0.12796870 +S 0.14105751 1.16730023 1.59679177 -0.37508836 0.21110889 -0.12876894 +4 +Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.35268211364746 pbc="T T T" +Sc 2.54401986 1.36710842 3.66433201 0.14908746 0.15341349 0.17463441 +Li 0.24338165 3.32779747 2.42825825 0.00141254 -0.00041978 0.08210313 +S 2.31553423 3.20248432 1.55720237 0.22458836 -0.36410278 -0.12796870 +S 0.14105751 1.16730023 1.59679177 -0.37508836 0.21110889 -0.12876894 +4 +Lattice="3.22945535 -1e-07 1.02676844 0.0 7.1246984 -3.1e-07 0.0 0.0 3.21245154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.353618621826172 pbc="T T T" +Sc 0.49989621 5.62128229 2.59769571 -0.75912559 -1.82603717 0.78167802 +Li 1.95591304 0.28144954 1.94509231 0.27199179 1.49099100 -0.08200663 +S 1.25694265 3.28853660 1.78211179 0.99846905 0.34950301 -0.87989819 +S 2.90650981 2.13740964 1.24533685 -0.51133537 -0.01445697 0.18022695 +4 +Lattice="3.22945535 -1e-07 1.02676844 0.0 7.1246984 -3.1e-07 0.0 0.0 3.21245154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.348365783691406 pbc="T T T" +Sc 0.70306422 5.18349650 3.28038435 -0.23638770 0.07935135 -0.27247792 +Li 0.40458481 0.35575898 1.59097400 -0.00894485 0.71930778 0.04148447 +S 1.97168603 4.04191180 1.69650491 0.07896386 0.00458097 0.41118541 +S 3.53992666 1.74751072 1.00237337 0.16636860 -0.80323976 -0.18019201 +4 +Lattice="3.2989056 -0.30633355 2.35165711 -0.58483587 7.44424719 0.66326312 0.93582421 -0.07669592 3.45328306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.36043930053711 pbc="T T T" +Sc 1.05538024 5.49915221 4.44012777 -0.00926661 -0.23549338 -0.01224828 +Li 1.66217911 1.47976872 1.91758126 -0.03473687 0.02707487 -0.00410538 +S 1.60198715 3.88794929 2.18059119 0.14744973 1.02836823 -0.02127963 +S 0.74128710 0.44117738 4.31350553 -0.10344577 -0.81995004 0.03763336 +4 +Lattice="3.92595 -1.7e-07 -1.7e-07 0.0 3.92595 -1.7e-07 0.0 0.0 4.8819637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.936503410339355 pbc="T T T" +Sc 1.02676250 3.27270222 0.55515183 -3.49514103 0.41224939 -6.85256624 +Li 3.44080328 1.34459085 2.22289622 1.33072042 0.01217017 -0.62966955 +S 2.05433527 3.24386890 2.24237338 5.57028389 -0.85599393 4.05335665 +S 1.57038000 1.17778505 2.92917835 -3.40586329 0.43157446 3.42887902 +4 +Lattice="3.92595 -1.7e-07 -1.7e-07 0.0 3.92595 -1.7e-07 0.0 0.0 4.8819637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.889144897460938 pbc="T T T" +Sc 1.32046961 3.70524944 0.29992664 0.00324285 -0.13815382 0.62745458 +Li 3.27281475 1.53138387 1.62001471 0.30989927 -0.30924800 -0.32275975 +S 2.28847190 2.78674121 3.11365774 0.76567239 -0.33765823 0.19175588 +S 1.21052479 1.01557255 2.91600073 -1.07881439 0.78505999 -0.49645081 +4 +Lattice="3.98124445 -0.0796106 0.02622708 0.10226579 5.27570085 0.45985421 -0.01653088 0.36176556 3.40674834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.61688995361328 pbc="T T T" +Sc 1.14658136 4.75871399 0.80888992 -0.00878515 -0.43517855 0.03017087 +Li 3.08449671 2.25312039 1.22232716 -0.00092354 -0.09121183 -0.09295768 +S 3.11101502 4.12868234 2.82000079 0.00699358 0.29057145 -0.14928466 +S 1.07269681 1.43103151 1.80900877 0.00271516 0.23581898 0.21207136 +4 +Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.468374252319336 pbc="T T T" +Li 2.53286328 0.39254996 2.30249465 0.12421641 -1.95083952 0.90054142 +S 0.68111296 3.14134229 2.32921605 -2.37556887 3.52843046 1.81122947 +S 0.11185321 0.96194532 1.99741085 2.09708548 -0.30178010 4.10116863 +Sc 2.34795971 2.22967519 1.71538355 0.15426800 -1.27581108 -6.81293917 +4 +Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.197574615478516 pbc="T T T" +Li 2.37704952 0.17706320 2.31111385 -0.22790574 -0.04069254 -0.08785453 +S 0.64257257 3.29253197 2.00960942 0.48041052 0.66043180 0.53252679 +S 0.20793202 1.09463496 2.27872537 -0.57724273 -0.18220335 -0.23846388 +Sc 2.44623501 2.16128264 1.74505647 0.32473800 -0.43753579 -0.20620875 +4 +Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.197574615478516 pbc="T T T" +Li 2.37704952 0.17706320 2.31111385 -0.22790574 -0.04069254 -0.08785453 +S 0.64257257 3.29253197 2.00960942 0.48041052 0.66043180 0.53252679 +S 0.20793202 1.09463496 2.27872537 -0.57724273 -0.18220335 -0.23846388 +Sc 2.44623501 2.16128264 1.74505647 0.32473800 -0.43753579 -0.20620875 +4 +Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.796751022338867 pbc="T T T" +Li 1.09360636 2.37513209 0.43849025 2.18398476 -1.69736671 -2.75708246 +S 2.90072975 1.60980807 1.73961122 -1.37422776 0.33144653 0.59055996 +S 1.80925773 3.76998731 2.26552098 -13.24195766 1.18352270 14.01352596 +Sc 0.00000000 3.53540576 1.57205068 12.43220139 0.18239813 -11.84700298 +4 +Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.788108825683594 pbc="T T T" +Li 1.53964101 1.84137658 -0.00746731 -0.18932196 -0.00162617 -0.41758490 +S 2.76245102 1.83974776 1.84690696 0.02107325 0.00974374 0.71145964 +S 1.50145016 3.80549781 3.18726460 0.27851534 -0.00932480 -0.55964053 +Sc 0.00005169 3.80371108 0.98896888 -0.11026660 0.00120700 0.26576555 +4 +Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.788108825683594 pbc="T T T" +Li 1.53964101 1.84137658 -0.00746731 -0.18932196 -0.00162617 -0.41758490 +S 2.76245102 1.83974776 1.84690696 0.02107325 0.00974374 0.71145964 +S 1.50145016 3.80549781 3.18726460 0.27851534 -0.00932480 -0.55964053 +Sc 0.00005169 3.80371108 0.98896888 -0.11026660 0.00120700 0.26576555 +4 +Lattice="3.09257811 0.57922032 1.44528904 0.0 2.92181009 0.28137752 0.0 0.0 5.93314335" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.656696319580078 pbc="T T T" +Li 2.28400244 2.83239368 3.21967866 -1.44859266 -1.61477935 5.32643461 +S 0.14627134 0.46298788 2.81141950 -17.20661545 -18.55693054 4.07301950 +S 1.17918562 1.40379300 3.21297111 4.59301949 15.58416080 12.16479874 +Sc 2.78332030 1.39784131 2.57180206 14.06219101 4.58754539 -21.56425285 +16 +Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.41531372070312 pbc="T T T" +Sc 3.83287443 1.08832893 6.76367682 -0.82330185 -0.44715041 -0.28143704 +Sc 6.26008384 2.84549239 -0.00000040 1.43031526 1.64571047 -1.46432662 +Sc 5.69098527 1.13819683 2.27639379 0.00438474 1.18129170 -0.16019011 +Sc 2.84549267 6.26008372 4.55278786 -3.44784498 2.98437738 -0.15732914 +S 0.56909851 6.26008382 3.41459088 1.23662961 1.77158761 0.27210897 +S 2.27639409 3.98368958 2.84549239 -0.65174598 -1.63836515 -0.20591961 +S 1.13819708 4.55278821 1.13819683 0.04854465 0.45258370 0.36006808 +S 1.70729559 2.84549259 6.26008364 2.43021870 -1.43015409 -1.34179747 +S 3.98368968 4.55278808 3.98368931 2.50109863 -5.13355923 0.36684620 +S 5.12188676 6.26008362 3.41459067 -1.31432962 -1.21644855 0.97003973 +S 6.26008384 5.12188649 6.26008334 -1.34595299 -0.60057938 0.12787965 +S 6.26008384 0.56909823 -0.00000030 0.13196088 -0.81408954 -0.49654332 +Li 3.98368968 3.98368951 -0.00000035 -1.49007297 1.47236371 -0.01108549 +Li 5.69098527 3.98368943 2.27639367 0.12799554 1.56967604 0.77334034 +Li 0.56909851 2.27639407 3.98368956 0.99711245 0.31571460 0.97115934 +Li 1.70729559 1.70729551 1.70729544 0.16498834 -0.11295805 0.27718565 +16 +Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.41531372070312 pbc="T T T" +Sc 3.83287443 1.08832893 6.76367682 -0.82330185 -0.44715041 -0.28143704 +Sc 6.26008384 2.84549239 -0.00000040 1.43031526 1.64571047 -1.46432662 +Sc 5.69098527 1.13819683 2.27639379 0.00438474 1.18129170 -0.16019011 +Sc 2.84549267 6.26008372 4.55278786 -3.44784498 2.98437738 -0.15732914 +S 0.56909851 6.26008382 3.41459088 1.23662961 1.77158761 0.27210897 +S 2.27639409 3.98368958 2.84549239 -0.65174598 -1.63836515 -0.20591961 +S 1.13819708 4.55278821 1.13819683 0.04854465 0.45258370 0.36006808 +S 1.70729559 2.84549259 6.26008364 2.43021870 -1.43015409 -1.34179747 +S 3.98368968 4.55278808 3.98368931 2.50109863 -5.13355923 0.36684620 +S 5.12188676 6.26008362 3.41459067 -1.31432962 -1.21644855 0.97003973 +S 6.26008384 5.12188649 6.26008334 -1.34595299 -0.60057938 0.12787965 +S 6.26008384 0.56909823 -0.00000030 0.13196088 -0.81408954 -0.49654332 +Li 3.98368968 3.98368951 -0.00000035 -1.49007297 1.47236371 -0.01108549 +Li 5.69098527 3.98368943 2.27639367 0.12799554 1.56967604 0.77334034 +Li 0.56909851 2.27639407 3.98368956 0.99711245 0.31571460 0.97115934 +Li 1.70729559 1.70729551 1.70729544 0.16498834 -0.11295805 0.27718565 +16 +Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.41531372070312 pbc="T T T" +Sc 3.83287443 1.08832893 6.76367682 -0.82330185 -0.44715041 -0.28143704 +Sc 6.26008384 2.84549239 -0.00000040 1.43031526 1.64571047 -1.46432662 +Sc 5.69098527 1.13819683 2.27639379 0.00438474 1.18129170 -0.16019011 +Sc 2.84549267 6.26008372 4.55278786 -3.44784498 2.98437738 -0.15732914 +S 0.56909851 6.26008382 3.41459088 1.23662961 1.77158761 0.27210897 +S 2.27639409 3.98368958 2.84549239 -0.65174598 -1.63836515 -0.20591961 +S 1.13819708 4.55278821 1.13819683 0.04854465 0.45258370 0.36006808 +S 1.70729559 2.84549259 6.26008364 2.43021870 -1.43015409 -1.34179747 +S 3.98368968 4.55278808 3.98368931 2.50109863 -5.13355923 0.36684620 +S 5.12188676 6.26008362 3.41459067 -1.31432962 -1.21644855 0.97003973 +S 6.26008384 5.12188649 6.26008334 -1.34595299 -0.60057938 0.12787965 +S 6.26008384 0.56909823 -0.00000030 0.13196088 -0.81408954 -0.49654332 +Li 3.98368968 3.98368951 -0.00000035 -1.49007297 1.47236371 -0.01108549 +Li 5.69098527 3.98368943 2.27639367 0.12799554 1.56967604 0.77334034 +Li 0.56909851 2.27639407 3.98368956 0.99711245 0.31571460 0.97115934 +Li 1.70729559 1.70729551 1.70729544 0.16498834 -0.11295805 0.27718565 +4 +Lattice="3.33405918 -1.7e-07 -0.50152673 0.0 3.10061889 -1.4e-07 0.0 0.0 4.43821573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.79681396484375 pbc="T T T" +Li 2.59544268 1.17591848 0.46212744 0.65354180 -0.63501763 -1.22889709 +S 3.29596882 2.73497346 2.47979469 -5.57481146 -0.02545017 9.03229904 +S 2.00251950 0.90740628 2.58050795 2.06626177 5.14348316 8.00648594 +Sc 1.33362367 2.48049517 1.97589707 2.85500813 -4.48301554 -15.80989075 +4 +Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.758914947509766 pbc="T T T" +Li 2.10056385 0.44506491 2.30939778 1.01880181 2.09467340 1.47488523 +S 0.37644356 1.29144265 2.05061617 -0.11149216 -2.37888575 1.70890927 +S 2.71634407 2.91590859 1.28862279 -7.87227058 -2.22305965 -4.17247581 +Sc 0.00000000 3.23795538 1.34109224 6.96495962 2.50727272 0.98868102 +4 +Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.405174255371094 pbc="T T T" +Li 2.19516678 0.96047046 1.45004497 0.11146609 0.00183314 0.13807091 +S 0.56815924 0.96087540 3.00610210 -0.47741625 -0.00092704 0.12322956 +S 2.37917251 2.98425546 1.16808436 -0.05428931 -0.00100465 -0.29778284 +Sc 0.05085294 2.98477021 1.36549758 0.42023933 0.00009866 0.03648286 +4 +Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.405174255371094 pbc="T T T" +Li 2.19516678 0.96047046 1.45004497 0.11146609 0.00183314 0.13807091 +S 0.56815924 0.96087540 3.00610210 -0.47741625 -0.00092704 0.12322956 +S 2.37917251 2.98425546 1.16808436 -0.05428931 -0.00100465 -0.29778284 +Sc 0.05085294 2.98477021 1.36549758 0.42023933 0.00009866 0.03648286 +4 +Lattice="2.71883547 -1.7e-07 -1.05753026 0.0 4.21210962 -1.8e-07 0.0 0.0 4.05994251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.706243515014648 pbc="T T T" +Li 0.51950192 3.83907775 1.52413989 -0.14225294 -0.82500672 -2.62291813 +S 0.88901382 1.72678983 2.18417273 -3.23955202 12.37216568 -10.41989231 +S 2.68652075 3.33373755 2.33014683 1.67815709 -11.76212311 4.48529196 +Sc 2.44695192 0.84242207 2.16976003 1.70364773 0.21496756 8.55751514 +4 +Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.73256492614746 pbc="T T T" +Sc 1.89018245 1.43006067 1.10099424 0.90581667 -11.63391590 -5.29264879 +Li 0.13822152 4.44150511 2.25755640 -0.68682110 0.70500737 0.88523084 +S 1.77341915 3.13746672 1.76398363 0.41256285 10.71496964 4.55684280 +S 3.74634938 -0.24032822 1.57226377 -0.63155836 0.21394067 -0.14942542 +4 +Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.224437713623047 pbc="T T T" +Sc 1.89089118 0.98195408 0.86941828 -0.01535077 0.06496754 -0.69469690 +Li -0.19893007 4.61112647 2.57298631 0.00987116 -0.02024402 0.46847960 +S 1.88124428 3.39163597 1.82517189 0.04633745 -0.02883686 0.08425206 +S 3.97496706 -0.21601216 1.42722156 -0.04085780 -0.01588679 0.14196526 +4 +Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.224437713623047 pbc="T T T" +Sc 1.89089118 0.98195408 0.86941828 -0.01535077 0.06496754 -0.69469690 +Li -0.19893007 4.61112647 2.57298631 0.00987116 -0.02024402 0.46847960 +S 1.88124428 3.39163597 1.82517189 0.04633745 -0.02883686 0.08425206 +S 3.97496706 -0.21601216 1.42722156 -0.04085780 -0.01588679 0.14196526 +4 +Lattice="2.96205916 -2.68742819 -1.7553723 0.0 3.99950807 -1.7553723 0.0 0.0 4.36776793" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.3681087493896484 pbc="T T T" +Li 2.53224420 -1.37903274 0.87110048 3.40258861 4.83671045 -6.66506147 +S 1.88275453 -1.51520108 2.54664694 13.07544327 43.12516785 39.01471329 +S 0.84532885 -0.44222041 2.18581976 -7.73660707 11.65404034 -4.12443829 +Sc 1.77723550 1.21250610 0.02066281 -8.74142742 -59.61592484 -28.22520447 +4 +Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.622858047485352 pbc="T T T" +Li 2.96576832 0.70970511 2.89945720 1.45886731 2.98891044 0.42778757 +S 4.26391197 2.08042370 1.56498490 -11.94777775 5.57068729 7.68771887 +S 0.04717705 1.30204708 2.05798854 11.82076836 -5.70925283 -6.75654984 +Sc 1.62155920 0.01626656 1.37066436 -1.33185661 -2.85034537 -1.35895693 +4 +Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.172218322753906 pbc="T T T" +Li 2.86978705 0.65529861 2.69060110 -0.00122174 -0.11040442 0.20308468 +S 3.91261274 2.02788826 1.97653636 1.03361201 0.30709651 0.41667318 +S 0.31572639 1.36268359 2.14470835 -0.26689720 -0.91105133 -0.13171887 +Sc 1.80029043 0.06257199 1.08124921 -0.76549351 0.71435958 -0.48803851 +4 +Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.172218322753906 pbc="T T T" +Li 2.86978705 0.65529861 2.69060110 -0.00122174 -0.11040442 0.20308468 +S 3.91261274 2.02788826 1.97653636 1.03361201 0.30709651 0.41667318 +S 0.31572639 1.36268359 2.14470835 -0.26689720 -0.91105133 -0.13171887 +Sc 1.80029043 0.06257199 1.08124921 -0.76549351 0.71435958 -0.48803851 +4 +Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.488136291503906 pbc="T T T" +Li 2.47921424 2.32161185 1.35675605 -0.03938970 3.28435707 -4.90451193 +S 2.43301991 0.61419852 1.81964579 -3.68422103 -4.68221664 0.07188475 +S 0.23693327 1.16336736 1.99494819 1.56334543 -0.55287051 -0.87244225 +Sc 0.74637594 2.98550381 2.23912800 2.16026568 1.95072889 5.70507145 +4 +Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.681110382080078 pbc="T T T" +Li 2.51298462 2.36614713 1.85270039 0.99464339 -0.36966443 0.00083935 +S 2.33265892 0.53152272 1.85262991 -0.47489974 -0.66853070 0.00015653 +S 0.28020352 1.18039421 1.85258179 -0.57643795 -0.36850739 -0.00016363 +Sc 0.76969631 3.00661744 1.85256591 0.05669383 1.40670419 -0.00083222 +4 +Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.681110382080078 pbc="T T T" +Li 2.51298462 2.36614713 1.85270039 0.99464339 -0.36966443 0.00083935 +S 2.33265892 0.53152272 1.85262991 -0.47489974 -0.66853070 0.00015653 +S 0.28020352 1.18039421 1.85258179 -0.57643795 -0.36850739 -0.00016363 +Sc 0.76969631 3.00661744 1.85256591 0.05669383 1.40670419 -0.00083222 12 -Lattice="5.23542451 -2.3e-07 -2.3e-07 0.0 5.23542451 -2.3e-07 0.0 0.0 5.23542451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.5268467 stress="-0.3280587956573433 -0.006888463186093197 -0.014409299499372648 -0.006888463186093197 -0.3613891352196169 0.04329635384728241 -0.014409299499372648 0.04329635384728241 -0.24472743033425245" free_energy=-53.63645716 pbc="T T T" -Li 0.44069914 3.86971328 0.91360050 0.00393317 0.00352286 0.00508268 -Li 2.82338994 0.42786395 3.03489670 0.00054249 0.00340007 0.00137592 -Li 2.34985370 2.29471248 3.86244742 -0.00452697 -0.00468244 0.00636222 -S 4.69099350 5.04924894 2.29543977 0.00059693 0.00333096 0.00037749 -S 4.14595262 2.80216409 4.39056637 -0.00236471 -0.00157513 -0.00769903 -S 1.53919496 3.81005468 2.76295856 0.00270439 -0.00328707 0.00328687 -S 2.78465952 1.15531514 1.11345928 0.00278011 0.00219126 -0.00116369 -S 0.76292862 1.29729476 4.33174717 -0.00675933 -0.00089363 0.00183524 -S 4.57383067 4.79466696 4.61042865 0.00084536 -0.00380789 -0.00137602 -Sc 3.37213855 3.33202578 1.43420865 0.00099138 0.00104610 -0.00190264 -Sc 0.56474147 1.72434714 1.69714375 0.00210120 0.00027248 -0.00543605 -Sc 2.08914401 4.65920239 4.94494244 -0.00084401 0.00048243 -0.00074300 +Lattice="4.02767939 -1.1e-07 1.77330529 0.0 5.53355457 -2.4e-07 0.0 0.0 6.56143003" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.379140853881836 pbc="T T T" +Li 2.60161067 0.59560917 5.51851353 -0.89655119 -0.09194203 0.80265450 +Li 1.11967755 2.35119115 3.65019545 0.60464036 1.23883545 7.18459034 +Li 2.43703590 5.25837858 2.79059393 0.43329650 4.76510954 -4.41389799 +S 3.62491145 2.76677741 2.90826091 0.45543373 2.58212733 -19.52145767 +S 0.00000000 4.42684366 3.28071522 -15.13404465 7.40776443 26.01927757 +S 0.00000000 1.10671091 2.62457203 -0.09163201 -8.01765919 -3.53333044 +S 1.20830382 0.55335548 3.81270664 -1.89942884 2.11262441 4.49424934 +S 1.61107176 4.42684372 3.99003733 6.12151241 -4.37636089 15.78504276 +S 2.41660763 1.66006642 3.03241224 -0.80186248 -5.23609447 -3.72073364 +Sc 0.00000000 2.76677728 2.62457215 -6.40541124 1.56167412 15.75418758 +Sc 3.62491145 4.42684378 3.56440397 -4.10937738 3.68971348 -17.63011169 +Sc 1.20830382 3.87348822 2.50042076 21.72342300 -5.63579273 -21.22045517 12 -Lattice="6.37256934 -0.1476432 0.61733554 -0.20855608 6.92632869 -0.80281508 0.63678691 -0.75657089 6.42892511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.80498334 stress="-0.00010329231986756001 6.174186960149657e-05 -0.00010256888526930628 6.174186960149657e-05 -9.645391649944116e-05 3.092158464730482e-05 -0.00010256888526930628 3.092158464730482e-05 0.00017984375521353259" free_energy=-65.91127283 pbc="T T T" -Li 0.99809827 4.61638099 1.56210061 0.01552602 0.00243373 -0.00453686 -Li 3.51753698 0.01221615 3.18048814 0.02039629 -0.00842737 -0.03796291 -Li 3.03132138 2.79945201 4.52177336 -0.02496879 0.00708778 0.02038598 -S 5.62574973 5.91596192 2.52703665 0.01115550 -0.02856690 -0.01378987 -S 5.02177373 3.46350245 5.64727747 -0.03223946 0.03666231 0.01149973 -S 2.51414112 4.65973095 3.25099664 0.00126398 -0.00071703 0.00051790 -S 3.11345600 1.69424980 1.51389958 -0.00490723 0.00950877 -0.00520435 -S 1.95844769 0.87561939 4.93556654 0.00473218 -0.01383599 -0.00058565 -S 5.55658093 5.48115583 5.70728351 -0.01780052 0.02958093 0.00949938 -Sc 4.26889904 3.98598292 1.67855940 0.00047597 -0.02013711 0.01812464 -Sc 0.75783452 0.99503742 1.88905714 0.01808673 -0.02255946 0.01052356 -Sc 3.22147057 6.12698311 5.19940448 0.00827934 0.00897034 -0.00847156 -16 -Lattice="7.82668199 -3.4e-07 -3.4e-07 0.0 7.82668199 -3.4e-07 0.0 0.0 6.09851283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.51849677 stress="-0.0007732256069130628 -0.006209270520395302 -0.006132830071564605 -0.006209270520395302 0.010137154605270845 -0.002069512254113651 -0.006132830071564605 -0.002069512254113651 -0.021594262817743896" free_energy=-72.64351202 pbc="T T T" -Sc 6.50377495 6.86990051 0.57536227 -0.40205918 0.93599082 -0.87251399 -Sc 6.52223497 1.30444674 2.54104669 0.57011056 -0.04666410 1.65911858 -Sc 3.91334099 5.87001132 5.59030302 -1.87779669 -0.13268113 -0.81194629 -Sc 6.52223497 3.91334071 1.01641837 0.08271835 -1.01396429 1.07093208 -S 0.00000000 1.30444702 0.50820933 -0.98534565 1.63801817 0.77716638 -S 2.60889397 -0.00000011 -0.00000011 0.60875077 -0.97086543 0.72925637 -S 1.95667050 5.87001141 4.06567490 0.41283692 -0.17048300 0.56618037 -S 3.26111752 3.26111738 4.57388434 1.76927470 0.21988767 0.83439647 -S 2.60889397 1.95667038 2.03283739 -0.22851890 -0.25444859 -1.03501923 -S 1.95667050 3.91334091 2.54104678 -0.50860217 -0.24873516 -1.07665969 -S 4.56556447 1.30444683 4.06567499 0.06051287 1.69127269 0.76652586 -S 7.17445852 -0.00000031 4.57388431 -0.39901700 -0.98849804 -1.52311159 -Li 0.00000000 5.87001149 2.54104678 0.99516634 0.04966848 1.74853656 -Li 5.87001149 3.91334074 4.57388420 -0.62182678 -0.36208400 -1.10849286 -Li 0.65222347 5.21778799 -0.00000025 1.77898153 0.21907197 -1.03617723 -Li 4.56556447 1.95667030 0.50820910 -1.25518565 -0.56548606 -0.68819179 -16 -Lattice="7.97404503 -0.93125564 -0.52145598 -0.85022369 7.59732115 -0.12522978 -0.38436174 -0.15603585 6.72094474" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.22822273 stress="0.00013668687781166755 0.0003432333819260285 2.9861826329802853e-05 0.0003432333819260285 9.107896601757728e-05 -5.4959284049490485e-05 2.9861826329802853e-05 -5.4959284049490485e-05 0.00011755858720866439" free_energy=-80.46477579 pbc="T T T" -Sc 6.28499180 6.40489004 -0.57134815 0.02114159 0.05508326 -0.00571377 -Sc 6.11722892 0.48813814 2.84025856 0.03536077 -0.00704001 0.01907409 -Sc 2.93212982 4.58001145 5.95402641 -0.01398026 0.00834815 0.00847228 -Sc 5.88092116 3.30796107 0.91357643 -0.09005951 -0.01382714 0.00431555 -S -1.52672205 1.95134639 0.99017567 -0.05774841 0.00023883 0.01479067 -S 3.08531185 -1.06183512 0.44118113 0.04656502 -0.01456870 0.08870627 -S 1.71912998 4.98610614 3.89203711 0.06240289 0.04374910 -0.00043545 -S 3.11946952 2.40172853 4.70777592 -0.03412958 0.08175253 0.01206946 -S 2.11879537 2.00461922 1.71354583 -0.01783257 -0.01698637 -0.04177985 -S 1.22037438 3.80140124 1.99276790 -0.04175672 -0.03800275 -0.00948747 -S 4.39035404 0.67126772 4.44281592 0.03229878 -0.05454115 -0.03622537 -S 7.33325528 -1.26488807 3.96835683 0.02368704 -0.02660592 -0.00651204 -Li -0.42560075 5.45512170 3.56951038 0.03242890 -0.03488936 -0.02991309 -Li 5.29475193 3.08508821 4.37079144 0.01621760 0.03225258 -0.01752681 -Li 0.52135914 5.05989677 -0.11788428 -0.02105851 0.03626647 0.03939980 -Li 3.51227051 1.11725973 -0.09755693 0.00646296 -0.05122953 -0.03923427 -16 -Lattice="7.97404503 -0.93125564 -0.52145598 -0.85022369 7.59732115 -0.12522978 -0.38436174 -0.15603585 6.72094474" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.22822273 stress="0.00013668687781166755 0.0003432333819260285 2.9861826329802853e-05 0.0003432333819260285 9.107896601757728e-05 -5.4959284049490485e-05 2.9861826329802853e-05 -5.4959284049490485e-05 0.00011755858720866439" free_energy=-80.46477579 pbc="T T T" -Sc 6.28499180 6.40489004 -0.57134815 0.02114159 0.05508326 -0.00571377 -Sc 6.11722892 0.48813814 2.84025856 0.03536077 -0.00704001 0.01907409 -Sc 2.93212982 4.58001145 5.95402641 -0.01398026 0.00834815 0.00847228 -Sc 5.88092116 3.30796107 0.91357643 -0.09005951 -0.01382714 0.00431555 -S -1.52672205 1.95134639 0.99017567 -0.05774841 0.00023883 0.01479067 -S 3.08531185 -1.06183512 0.44118113 0.04656502 -0.01456870 0.08870627 -S 1.71912998 4.98610614 3.89203711 0.06240289 0.04374910 -0.00043545 -S 3.11946952 2.40172853 4.70777592 -0.03412958 0.08175253 0.01206946 -S 2.11879537 2.00461922 1.71354583 -0.01783257 -0.01698637 -0.04177985 -S 1.22037438 3.80140124 1.99276790 -0.04175672 -0.03800275 -0.00948747 -S 4.39035404 0.67126772 4.44281592 0.03229878 -0.05454115 -0.03622537 -S 7.33325528 -1.26488807 3.96835683 0.02368704 -0.02660592 -0.00651204 -Li -0.42560075 5.45512170 3.56951038 0.03242890 -0.03488936 -0.02991309 -Li 5.29475193 3.08508821 4.37079144 0.01621760 0.03225258 -0.01752681 -Li 0.52135914 5.05989677 -0.11788428 -0.02105851 0.03626647 0.03939980 -Li 3.51227051 1.11725973 -0.09755693 0.00646296 -0.05122953 -0.03923427 -16 -Lattice="5.10007203 -2.2e-07 -2.2e-07 0.0 5.10007203 -2.2e-07 0.0 0.0 13.76539851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.95960444 stress="-0.039148940270193715 -0.009452448945633747 -0.00030970118622267694 -0.009452448945633747 -0.03489664311921035 9.860679400072296e-05 -0.00030970118622267694 9.860679400072296e-05 -0.06160896275013227" free_energy=-68.09102603 pbc="T T T" -Sc 4.07304161 4.76767945 2.21315386 -0.16840240 -0.93109822 -0.67883620 -Sc 3.40004804 2.12502988 3.44134939 -0.46087686 0.02543919 0.19993927 -Sc 0.00000000 1.27501801 -0.00000006 6.88013698 -4.40807081 -0.77690454 -Sc 2.55003601 0.42500588 5.73558263 -0.17797053 -1.80672704 -0.26540287 -S 2.55003601 4.25005990 8.02981546 -0.29024657 0.96546153 -4.20905341 -S 0.00000000 3.40004804 9.17693224 -0.69144790 1.27077653 0.53443501 -S 0.85001202 1.70002396 11.47116527 0.16130952 -0.64649570 0.04164027 -S 2.12503003 3.40004795 10.32404864 -1.20545775 -0.35501387 0.46366404 -S 0.42500599 3.82505400 -0.00000018 2.09857824 3.53305878 0.80678990 -S 3.82505402 4.67506588 10.32404852 2.08059745 -0.47054689 0.05949752 -S 3.82505402 2.55003585 12.61828174 -3.63337589 0.72187670 -3.88383525 -S 3.82505402 2.55003585 1.14711622 -4.45689704 1.17449238 4.79848421 -Li 2.97504200 2.97504187 5.73558250 -0.08073226 1.04507063 1.46207388 -Li 2.12503003 1.70002390 8.02981559 -0.04174847 0.39469830 1.29715179 -Li 2.97504200 -0.00000013 12.61828189 -0.72505575 -0.47201492 -0.40859394 -Li 0.00000000 4.25006001 4.58846594 0.71158923 -0.04090660 0.55895033 -16 -Lattice="4.94132101 0.52911657 0.05282474 0.53224262 4.8029448 -0.10174652 0.18134736 -0.3483055 16.46279681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.61443261 stress="2.853508745944123e-05 -2.0583498455702845e-06 -1.0491227859514651e-06 -2.0583498455702845e-06 -0.0001806680525992606 7.744772229795852e-05 -1.0491227859514651e-06 7.744772229795852e-05 0.00014717011029799195" free_energy=-81.81957186 pbc="T T T" -Sc 4.52393518 4.74292668 2.25166959 -0.02138985 0.02157954 0.00262794 -Sc 3.80203651 2.47534659 4.44143264 -0.03537019 0.04476131 0.02645826 -Sc 0.52893846 1.70732416 -0.05025677 0.01754981 0.00330761 -0.00300240 -Sc 2.26249901 0.62157812 6.07925101 -0.03619591 0.03811916 -0.00999633 -S 3.64751446 5.40281978 8.15398474 0.10427691 0.01086484 -0.02222403 -S 0.52788619 3.32702230 10.87199264 0.02352561 -0.01405351 -0.02084713 -S 0.32211096 1.16384528 14.02120616 0.01242156 0.00098950 -0.01173944 -S 2.00055037 2.71468405 12.06980593 0.00701647 -0.04210968 -0.01184616 -S 1.35166660 4.09477744 0.50442167 0.02260212 0.01293693 0.01579496 -S 3.95563323 4.63210431 12.00783730 0.01226309 -0.01003176 -0.02691745 -S 3.48164091 1.88016435 15.21268715 0.00008672 -0.02229093 0.01261873 -S 3.83921169 2.36906479 2.02144028 0.01952261 0.00782736 0.00171670 -Li 3.78135303 2.93110377 7.84175898 0.01787848 0.02841260 0.02905119 -Li 2.64255930 1.18827659 10.43311338 -0.07604043 -0.07087705 -0.02885797 -Li 2.92233423 -0.59693220 14.50104295 -0.02164688 -0.03772631 -0.03260379 -Li 0.79521125 3.67554848 5.24918901 -0.04650011 0.02829039 0.07976692 -16 -Lattice="4.94132101 0.52911657 0.05282474 0.53224262 4.8029448 -0.10174652 0.18134736 -0.3483055 16.46279681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.61443261 stress="2.853508745944123e-05 -2.0583498455702845e-06 -1.0491227859514651e-06 -2.0583498455702845e-06 -0.0001806680525992606 7.744772229795852e-05 -1.0491227859514651e-06 7.744772229795852e-05 0.00014717011029799195" free_energy=-81.81957186 pbc="T T T" -Sc 4.52393518 4.74292668 2.25166959 -0.02138985 0.02157954 0.00262794 -Sc 3.80203651 2.47534659 4.44143264 -0.03537019 0.04476131 0.02645826 -Sc 0.52893846 1.70732416 -0.05025677 0.01754981 0.00330761 -0.00300240 -Sc 2.26249901 0.62157812 6.07925101 -0.03619591 0.03811916 -0.00999633 -S 3.64751446 5.40281978 8.15398474 0.10427691 0.01086484 -0.02222403 -S 0.52788619 3.32702230 10.87199264 0.02352561 -0.01405351 -0.02084713 -S 0.32211096 1.16384528 14.02120616 0.01242156 0.00098950 -0.01173944 -S 2.00055037 2.71468405 12.06980593 0.00701647 -0.04210968 -0.01184616 -S 1.35166660 4.09477744 0.50442167 0.02260212 0.01293693 0.01579496 -S 3.95563323 4.63210431 12.00783730 0.01226309 -0.01003176 -0.02691745 -S 3.48164091 1.88016435 15.21268715 0.00008672 -0.02229093 0.01261873 -S 3.83921169 2.36906479 2.02144028 0.01952261 0.00782736 0.00171670 -Li 3.78135303 2.93110377 7.84175898 0.01787848 0.02841260 0.02905119 -Li 2.64255930 1.18827659 10.43311338 -0.07604043 -0.07087705 -0.02885797 -Li 2.92233423 -0.59693220 14.50104295 -0.02164688 -0.03772631 -0.03260379 -Li 0.79521125 3.67554848 5.24918901 -0.04650011 0.02829039 0.07976692 -16 -Lattice="7.04473021 -3.1e-07 -3.1e-07 0.0 7.04473021 -3.1e-07 0.0 0.0 7.04473021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.51435706 stress="-0.03376175554414881 0.00898269179137931 -0.00805222077423538 0.00898269179137931 -0.019267459154775356 -0.0034891737199414766 -0.00805222077423538 -0.0034891737199414766 -0.01142930352513605" free_energy=-72.6385796 pbc="T T T" -Sc 5.12231795 2.71344782 4.01736576 0.72888832 -0.20765135 -2.51021951 -Sc 2.34824338 2.34824328 2.93530407 -0.34801362 -1.20754227 -2.64410042 -Sc 5.87060848 1.17412147 6.45766907 1.11311677 -1.58876074 2.86029400 -Sc 2.93530428 4.10942580 5.28354735 1.38899188 -0.35587929 2.10086809 -S 1.17412173 1.17412167 0.58706072 -0.07765834 1.02519237 -0.17318597 -S 3.52236510 6.45766923 -0.00000044 0.69782953 -0.21824286 -0.95311490 -S 6.45766938 5.87060820 -0.00000054 -1.07447506 -0.29397561 0.12199826 -S 0.00000000 3.52236510 2.34824322 -2.90888667 -2.68922409 -0.40118798 -S 0.00000000 5.87060848 2.34824312 -0.72661150 1.04147487 -1.57898258 -S 1.76118255 5.87060841 4.69648649 -1.30817029 2.94867018 0.26291170 -S 4.10942593 0.58706065 2.93530407 0.74603343 1.54090915 0.96598337 -S 1.76118255 4.69648675 2.93530399 3.01983473 0.61381036 1.19320959 -Li 3.52236510 1.17412157 5.28354745 -1.47221540 -1.12935722 0.50817163 -Li 4.69648683 3.52236490 0.58706047 0.36724004 0.96096064 0.26537375 -Li 0.00000000 0.58706083 4.10942591 0.17796533 -1.20014527 -0.79089742 -Li 0.58706083 2.93530425 4.69648668 -0.32386915 0.75976116 0.77287839 -16 -Lattice="7.04473021 -3.1e-07 -3.1e-07 0.0 7.04473021 -3.1e-07 0.0 0.0 7.04473021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.51435706 stress="-0.03376175554414881 0.00898269179137931 -0.00805222077423538 0.00898269179137931 -0.019267459154775356 -0.0034891737199414766 -0.00805222077423538 -0.0034891737199414766 -0.01142930352513605" free_energy=-72.6385796 pbc="T T T" -Sc 5.12231795 2.71344782 4.01736576 0.72888832 -0.20765135 -2.51021951 -Sc 2.34824338 2.34824328 2.93530407 -0.34801362 -1.20754227 -2.64410042 -Sc 5.87060848 1.17412147 6.45766907 1.11311677 -1.58876074 2.86029400 -Sc 2.93530428 4.10942580 5.28354735 1.38899188 -0.35587929 2.10086809 -S 1.17412173 1.17412167 0.58706072 -0.07765834 1.02519237 -0.17318597 -S 3.52236510 6.45766923 -0.00000044 0.69782953 -0.21824286 -0.95311490 -S 6.45766938 5.87060820 -0.00000054 -1.07447506 -0.29397561 0.12199826 -S 0.00000000 3.52236510 2.34824322 -2.90888667 -2.68922409 -0.40118798 -S 0.00000000 5.87060848 2.34824312 -0.72661150 1.04147487 -1.57898258 -S 1.76118255 5.87060841 4.69648649 -1.30817029 2.94867018 0.26291170 -S 4.10942593 0.58706065 2.93530407 0.74603343 1.54090915 0.96598337 -S 1.76118255 4.69648675 2.93530399 3.01983473 0.61381036 1.19320959 -Li 3.52236510 1.17412157 5.28354745 -1.47221540 -1.12935722 0.50817163 -Li 4.69648683 3.52236490 0.58706047 0.36724004 0.96096064 0.26537375 -Li 0.00000000 0.58706083 4.10942591 0.17796533 -1.20014527 -0.79089742 -Li 0.58706083 2.93530425 4.69648668 -0.32386915 0.75976116 0.77287839 -4 -Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.4327448 stress="-0.9147723754189985 0.057056742011598334 -0.04244495612852224 0.057056742011598334 -0.8940296844643609 0.15435339740915538 -0.04244495612852224 0.15435339740915538 -0.14416972275794676" free_energy=-11.45505656 pbc="T T T" -Li 1.22474453 0.42191938 1.17807146 -1.87027598 2.03940452 -1.91600359 -S 2.94107748 0.85248263 2.30395002 1.47537229 -10.05922100 9.44152344 -S 0.77537601 2.33420786 1.96965953 1.12164435 -0.88611442 3.22202188 -Sc 2.69088193 2.59020522 1.55741812 -0.72674066 8.90593090 -10.74754173 -4 -Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.67409872 stress="-0.3022568050757067 3.9714722567995174e-08 -1.1559767980356738e-05 3.9714722567995174e-08 -0.24007210163754752 -0.00010420960325624546 -1.1559767980356738e-05 -0.00010420960325624546 -0.09639257541586517" free_energy=-21.67479687 pbc="T T T" -Li 0.94733256 0.62483532 0.67497367 -0.00308159 -0.00114021 -0.00002556 -S 2.86913075 0.62421292 3.33947921 -0.00023396 0.00302291 0.00104142 -S 0.94669912 2.47548111 2.12061294 0.00388999 -0.00469958 -0.00192258 -Sc 2.86891752 2.47428572 0.87403331 -0.00057444 0.00281688 0.00090671 -4 -Lattice="3.84411704 -1.7e-07 -1.7e-07 0.0 3.70029302 -1.6e-07 0.0 0.0 3.89354471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.67409872 stress="-0.3022568050757067 3.9714722567995174e-08 -1.1559767980356738e-05 3.9714722567995174e-08 -0.24007210163754752 -0.00010420960325624546 -1.1559767980356738e-05 -0.00010420960325624546 -0.09639257541586517" free_energy=-21.67479687 pbc="T T T" -Li 0.94733256 0.62483532 0.67497367 -0.00308159 -0.00114021 -0.00002556 -S 2.86913075 0.62421292 3.33947921 -0.00023396 0.00302291 0.00104142 -S 0.94669912 2.47548111 2.12061294 0.00388999 -0.00469958 -0.00192258 -Sc 2.86891752 2.47428572 0.87403331 -0.00057444 0.00281688 0.00090671 -16 -Lattice="7.36828561 -3.2e-07 -3.2e-07 0.0 7.36828561 -3.2e-07 0.0 0.0 6.28060828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.90184372 stress="-0.05613980954552199 0.013450506823173836 -0.006961062204509732 0.013450506823173836 -0.05882030707260212 0.008257690611784017 -0.006961062204509732 0.008257690611784017 -0.04069507432173361" free_energy=-73.01816328 pbc="T T T" -Sc 3.63184345 2.40907320 5.91445345 -0.35625701 -1.38970697 -0.34240406 -Sc 5.52621421 1.84207116 3.66368782 0.15615138 1.41118414 0.57091427 -Sc 4.91219043 4.29816637 1.57015167 1.68224365 -3.59236067 2.52616045 -Sc 6.75426183 6.75426154 2.61691955 0.52075221 -0.52690501 -2.03591372 -S 0.00000000 5.52621421 0.52338376 -0.57073623 -1.00996570 0.10655284 -S 1.84207140 6.75426175 1.57015170 -0.12966469 0.21243027 0.78115022 -S 1.84207140 0.61402370 5.75722417 1.39160860 -0.09052220 0.82249699 -S 1.22804763 6.14023793 3.66368782 2.96990750 -2.46905182 0.59214290 -S 3.68414281 3.68414265 3.66368782 1.71020832 0.25730051 -0.87957412 -S 1.84207140 3.07011895 4.71045600 -1.89711437 1.38987064 -0.40986634 -S 0.00000000 0.61402378 4.71045618 -1.99754773 1.61171404 0.25373385 -S 4.91219043 6.14023777 0.52338352 -0.88357413 4.02702114 -1.70142515 -Li 2.45609518 4.29816647 1.04676777 -1.85879085 0.90408744 0.10085675 -Li 5.52621421 1.22804739 1.04676777 0.26579951 -0.74276845 -0.85065027 -Li 6.75426183 3.07011874 5.75722385 0.95431043 0.50565247 0.36072840 -Li 4.29816658 6.75426165 3.14030366 -1.95729658 -0.49797982 0.10509699 -16 -Lattice="7.36828561 -3.2e-07 -3.2e-07 0.0 7.36828561 -3.2e-07 0.0 0.0 6.28060828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.90184372 stress="-0.05613980954552199 0.013450506823173836 -0.006961062204509732 0.013450506823173836 -0.05882030707260212 0.008257690611784017 -0.006961062204509732 0.008257690611784017 -0.04069507432173361" free_energy=-73.01816328 pbc="T T T" -Sc 3.63184345 2.40907320 5.91445345 -0.35625701 -1.38970697 -0.34240406 -Sc 5.52621421 1.84207116 3.66368782 0.15615138 1.41118414 0.57091427 -Sc 4.91219043 4.29816637 1.57015167 1.68224365 -3.59236067 2.52616045 -Sc 6.75426183 6.75426154 2.61691955 0.52075221 -0.52690501 -2.03591372 -S 0.00000000 5.52621421 0.52338376 -0.57073623 -1.00996570 0.10655284 -S 1.84207140 6.75426175 1.57015170 -0.12966469 0.21243027 0.78115022 -S 1.84207140 0.61402370 5.75722417 1.39160860 -0.09052220 0.82249699 -S 1.22804763 6.14023793 3.66368782 2.96990750 -2.46905182 0.59214290 -S 3.68414281 3.68414265 3.66368782 1.71020832 0.25730051 -0.87957412 -S 1.84207140 3.07011895 4.71045600 -1.89711437 1.38987064 -0.40986634 -S 0.00000000 0.61402378 4.71045618 -1.99754773 1.61171404 0.25373385 -S 4.91219043 6.14023777 0.52338352 -0.88357413 4.02702114 -1.70142515 -Li 2.45609518 4.29816647 1.04676777 -1.85879085 0.90408744 0.10085675 -Li 5.52621421 1.22804739 1.04676777 0.26579951 -0.74276845 -0.85065027 -Li 6.75426183 3.07011874 5.75722385 0.95431043 0.50565247 0.36072840 -Li 4.29816658 6.75426165 3.14030366 -1.95729658 -0.49797982 0.10509699 -16 -Lattice="12.47946414 7.11916265 3.34411708 0.0 5.28964775 -0.68374639 0.0 0.0 5.12881907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.85143109 stress="0.007709560706130109 0.012587656603009147 0.023873070399006036 0.012587656603009147 -0.0048416056315481095 -0.0049541524304834 0.023873070399006036 -0.0049541524304834 -0.006247158515521387" free_energy=-63.99699558 pbc="T T T" -Sc 6.45739888 7.58114305 1.99859195 -3.68385898 -1.11402385 6.69864288 -Sc 4.15982134 3.69546613 1.37117066 -1.64741758 -1.20177982 -1.01291048 -Sc 7.27968737 5.03445283 1.83677722 -0.11639530 0.31298899 0.42436142 -Sc 8.31964280 8.71334427 3.42620794 0.44123472 0.99638552 1.10913925 -S 9.35959810 7.10258789 2.28017235 -1.47827213 -2.15540137 -1.72139448 -S 11.43950884 6.52589912 4.34764544 0.14981144 -0.00149348 0.94151968 -S 0.00000000 0.00000000 3.41921273 -1.07018777 0.70047787 -0.26714324 -S 11.43950884 9.61152696 6.08580134 0.24031558 -0.24398102 0.14593324 -S 1.03995530 1.91567547 4.80915731 -0.33222222 -0.16143946 -0.25000972 -S 2.07991073 2.50893907 2.09602260 0.51888336 0.30894835 -0.92382056 -S 4.15982134 7.22189798 3.47974926 1.55383945 0.47572027 -0.47102425 -S 2.07991073 4.27215497 0.15850080 0.79184812 -0.10606738 0.47075710 -Li 7.27968737 7.67927671 5.76891990 3.80753296 -0.12598377 -6.06410408 -Li 4.15982134 6.34029001 1.02929746 -0.93991322 0.04620009 -0.34149671 -Li 9.35959810 5.33937199 5.49989892 1.98725001 1.45318678 0.14634350 -Li 5.19977677 4.28872973 3.78685507 -0.22244845 0.81626227 1.11520645 -16 -Lattice="12.47946414 7.11916265 3.34411708 0.0 5.28964775 -0.68374639 0.0 0.0 5.12881907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.85143109 stress="0.007709560706130109 0.012587656603009147 0.023873070399006036 0.012587656603009147 -0.0048416056315481095 -0.0049541524304834 0.023873070399006036 -0.0049541524304834 -0.006247158515521387" free_energy=-63.99699558 pbc="T T T" -Sc 6.45739888 7.58114305 1.99859195 -3.68385898 -1.11402385 6.69864288 -Sc 4.15982134 3.69546613 1.37117066 -1.64741758 -1.20177982 -1.01291048 -Sc 7.27968737 5.03445283 1.83677722 -0.11639530 0.31298899 0.42436142 -Sc 8.31964280 8.71334427 3.42620794 0.44123472 0.99638552 1.10913925 -S 9.35959810 7.10258789 2.28017235 -1.47827213 -2.15540137 -1.72139448 -S 11.43950884 6.52589912 4.34764544 0.14981144 -0.00149348 0.94151968 -S 0.00000000 0.00000000 3.41921273 -1.07018777 0.70047787 -0.26714324 -S 11.43950884 9.61152696 6.08580134 0.24031558 -0.24398102 0.14593324 -S 1.03995530 1.91567547 4.80915731 -0.33222222 -0.16143946 -0.25000972 -S 2.07991073 2.50893907 2.09602260 0.51888336 0.30894835 -0.92382056 -S 4.15982134 7.22189798 3.47974926 1.55383945 0.47572027 -0.47102425 -S 2.07991073 4.27215497 0.15850080 0.79184812 -0.10606738 0.47075710 -Li 7.27968737 7.67927671 5.76891990 3.80753296 -0.12598377 -6.06410408 -Li 4.15982134 6.34029001 1.02929746 -0.93991322 0.04620009 -0.34149671 -Li 9.35959810 5.33937199 5.49989892 1.98725001 1.45318678 0.14634350 -Li 5.19977677 4.28872973 3.78685507 -0.22244845 0.81626227 1.11520645 -4 -Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.23278258 stress="-0.18931790398273676 0.07359447306198016 0.054227978533738445 0.07359447306198016 -0.08853667056330573 -0.04206384419487343 0.054227978533738445 -0.04206384419487343 -0.07800164109097953" free_energy=-20.23997058 pbc="T T T" -Sc 5.51507019 1.02220626 4.32070546 1.51914496 -1.81873107 -4.70733045 -Li 2.67945496 3.37746999 1.30682680 0.80925169 -0.89145691 -1.52071264 -S 1.14288603 0.80776703 2.09177722 -1.09498599 0.47026283 2.52253258 -S 3.87727598 1.73069042 2.00738499 -1.23341066 2.23992515 3.70551052 -4 -Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.81720999 stress="0.0024090565608632804 0.0009397442644296012 0.023232679853619296 0.0009397442644296012 -0.02581810268167908 0.00022706773727502392 0.023232679853619296 0.00022706773727502392 0.013820014936270877" free_energy=-23.82767976 pbc="T T T" -Sc 5.55209701 0.45721613 3.81891418 0.00144672 -0.00040434 -0.00487681 -Li 2.45542266 3.80831524 1.20471998 -0.00189000 -0.00628227 0.00384165 -S 0.83923497 0.48861290 2.82802317 -0.00098870 0.00930786 0.00079840 -S 4.36793253 2.18398949 1.87503719 0.00143198 -0.00262125 0.00023677 -4 -Lattice="6.46212664 -1.9e-07 2.76921779 0.0 3.46138065 -1.5e-07 0.0 0.0 3.45854257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.81720999 stress="0.0024090565608632804 0.0009397442644296012 0.023232679853619296 0.0009397442644296012 -0.02581810268167908 0.00022706773727502392 0.023232679853619296 0.00022706773727502392 0.013820014936270877" free_energy=-23.82767976 pbc="T T T" -Sc 5.55209701 0.45721613 3.81891418 0.00144672 -0.00040434 -0.00487681 -Li 2.45542266 3.80831524 1.20471998 -0.00189000 -0.00628227 0.00384165 -S 0.83923497 0.48861290 2.82802317 -0.00098870 0.00930786 0.00079840 -S 4.36793253 2.18398949 1.87503719 0.00143198 -0.00262125 0.00023677 -4 -Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.83529521 stress="-0.6962230820301332 -0.02531421234929057 0.12332668004563609 -0.02531421234929057 -0.9974947462109417 0.03647737590305001 0.12332668004563609 0.03647737590305001 -0.16882923464139468" free_energy=-10.83529521 pbc="T T T" -Sc 2.06967949 1.45003343 2.63673215 -8.26139348 4.46567337 4.40535927 -Li 0.18266332 3.57375269 2.39031315 -3.68329714 -1.32608980 -0.86678746 -S 3.72828180 1.64412073 1.79431970 11.08583009 1.85291754 -11.51856405 -S 1.86555316 3.37745838 2.87009191 0.85886053 -4.99250111 7.97999225 -4 -Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.52074356 stress="-0.14586833424351514 -1.3687629513061985e-08 6.392521815033091e-05 -1.3687629513061985e-08 -0.14975680969567173 -7.133171119606941e-06 6.392521815033091e-05 -7.133171119606941e-06 -0.05616803185847611" free_energy=-22.52074358 pbc="T T T" -Sc 1.96177395 1.57296222 2.43647820 -0.00469405 0.00142338 -0.00274321 -Li 0.09610483 3.44965111 2.40507002 -0.00051091 -0.00104196 0.00857393 -S 3.82700601 1.57344418 1.02528682 0.00387124 -0.00098948 -0.00579155 -S 1.96129294 3.44930773 3.82462187 0.00133371 0.00060806 -0.00003918 -4 -Lattice="3.73110632 -1.6e-07 -1.6e-07 0.0 3.75273146 -1.6e-07 0.0 0.0 4.78348609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.52074356 stress="-0.14586833424351514 -1.3687629513061985e-08 6.392521815033091e-05 -1.3687629513061985e-08 -0.14975680969567173 -7.133171119606941e-06 6.392521815033091e-05 -7.133171119606941e-06 -0.05616803185847611" free_energy=-22.52074358 pbc="T T T" -Sc 1.96177395 1.57296222 2.43647820 -0.00469405 0.00142338 -0.00274321 -Li 0.09610483 3.44965111 2.40507002 -0.00051091 -0.00104196 0.00857393 -S 3.82700601 1.57344418 1.02528682 0.00387124 -0.00098948 -0.00579155 -S 1.96129294 3.44930773 3.82462187 0.00133371 0.00060806 -0.00003918 -4 -Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.8895113 stress="-1.0574340992406024 0.33351470341839606 -0.040826078361659746 0.33351470341839606 -0.9105595912213177 -0.008187254301245638 -0.040826078361659746 -0.008187254301245638 -0.06368308691775414" free_energy=-7.91542184 pbc="T T T" -Li 0.75348652 1.69979353 2.30127811 1.27084794 0.37632413 3.61490930 -S 3.38339261 0.47286705 1.44108226 -4.80317481 -3.01901339 -4.94391149 -S 1.27109432 3.59202158 1.48005700 1.30536072 3.00455467 -2.54491707 -Sc 2.61122571 2.23819358 1.86516142 2.22696615 -0.36186542 3.87391926 -4 -Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.85658727 stress="-0.88423080835034 -3.996049447284507e-05 3.317802126800326e-05 -3.996049447284507e-05 -0.03933517380158241 0.11791666002195605 3.317802126800326e-05 0.11791666002195605 -0.039469038924325815" free_energy=-14.89013379 pbc="T T T" -Li 0.60671971 1.48906576 3.21857240 -0.00623066 0.00285886 0.00432489 -S 3.40589675 0.19968502 0.77842522 0.00108287 0.00843328 -0.00519872 -S 1.53546365 3.92962489 0.77870644 0.00140835 -0.00471351 0.00488897 -Sc 2.47111905 2.38450004 2.31187473 0.00373943 -0.00657863 -0.00401514 -4 -Lattice="3.73032244 -1.6e-07 -1.6e-07 0.0 3.73032244 -1.6e-07 0.0 0.0 3.73032244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.85658727 stress="-0.88423080835034 -3.996049447284507e-05 3.317802126800326e-05 -3.996049447284507e-05 -0.03933517380158241 0.11791666002195605 3.317802126800326e-05 0.11791666002195605 -0.039469038924325815" free_energy=-14.89013379 pbc="T T T" -Li 0.60671971 1.48906576 3.21857240 -0.00623066 0.00285886 0.00432489 -S 3.40589675 0.19968502 0.77842522 0.00108287 0.00843328 -0.00519872 -S 1.53546365 3.92962489 0.77870644 0.00140835 -0.00471351 0.00488897 -Sc 2.47111905 2.38450004 2.31187473 0.00373943 -0.00657863 -0.00401514 -4 -Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.0758208 stress="-0.7540184073131622 -0.26526634605227667 0.10162798929664672 -0.26526634605227667 -0.892053682986809 0.07026370800104988 0.10162798929664672 0.07026370800104988 -0.1686455331217376" free_energy=-10.10001184 pbc="T T T" -Li 0.77903771 2.97451892 3.32218849 -2.33619773 -0.50259167 3.25956621 -S 3.61786792 1.13658012 1.52817748 5.16926650 3.34075815 -6.39327384 -S 1.60252368 1.86449452 1.81752946 -1.07334269 1.35092217 -3.42781523 -Sc 2.22839667 0.00000009 2.22839676 -1.75972608 -4.18908864 6.56152286 -4 -Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.7680416 stress="-0.7688294605653005 0.09737420320245382 -5.6480826661180055e-05 0.09737420320245382 -0.1514409632746028 -0.00015822094562422417 -5.6480826661180055e-05 -0.00015822094562422417 -0.026824995142258414" free_energy=-15.80350208 pbc="T T T" -Li 0.66439049 3.35350261 4.51238858 0.00752642 0.00209580 0.00500997 -S 3.43548045 1.29949721 0.85046850 -0.00463742 0.00120975 -0.00311076 -S 1.60546792 1.69248949 0.85074251 -0.00622739 -0.00188191 -0.00032676 -Sc 2.52248713 -0.36989561 2.68269264 0.00333838 -0.00142364 -0.00157244 -4 -Lattice="3.71399445 -1.6e-07 -1.6e-07 0.0 3.71399445 -1.6e-07 0.0 0.0 3.71399445" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.7680416 stress="-0.7688294605653005 0.09737420320245382 -5.6480826661180055e-05 0.09737420320245382 -0.1514409632746028 -0.00015822094562422417 -5.6480826661180055e-05 -0.00015822094562422417 -0.026824995142258414" free_energy=-15.80350208 pbc="T T T" -Li 0.66439049 3.35350261 4.51238858 0.00752642 0.00209580 0.00500997 -S 3.43548045 1.29949721 0.85046850 -0.00463742 0.00120975 -0.00311076 -S 1.60546792 1.69248949 0.85074251 -0.00622739 -0.00188191 -0.00032676 -Sc 2.52248713 -0.36989561 2.68269264 0.00333838 -0.00142364 -0.00157244 -4 -Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.4087493 stress="-0.3409760488186497 -0.1748915524245303 0.028884200280548746 -0.1748915524245303 -0.43754503058468297 -0.04510335978683631 0.028884200280548746 -0.04510335978683631 -0.19293366774735052" free_energy=-17.4168989 pbc="T T T" -Li 0.07749174 0.65772503 -0.12588252 -1.95862893 2.34251123 -4.86760609 -S 0.75512109 1.42420628 1.42989031 0.31728342 -0.49314535 3.14902047 -S 1.27995966 3.93124722 1.52273945 -3.07709092 -2.56391208 -1.50288020 -Sc 2.04530074 5.73693683 -1.49854500 4.71843642 0.71454620 3.22146582 -4 -Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.81306861 stress="-0.23308311475892934 -0.05156041461817841 0.06975719031787785 -0.05156041461817841 -0.33284412799865015 0.0069220644128874815 0.06975719031787785 0.0069220644128874815 -0.11525517598540158" free_energy=-21.82521235 pbc="T T T" -Li 0.52071680 2.08205060 -0.24332990 0.00448188 0.00093083 -0.00126179 -S 0.70415003 0.78825274 1.61400470 0.00008452 0.00120428 -0.00327261 -S 0.81007694 3.46786171 1.57502575 -0.00335227 0.00062812 0.00056961 -Sc 2.12292946 5.41195032 -1.61749835 -0.00121413 -0.00276323 0.00396480 -4 -Lattice="2.55662592 0.9017104 -1.19567476 0.0 5.5728539 -1.35689083 0.0 0.0 3.67628656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.81306861 stress="-0.23308311475892934 -0.05156041461817841 0.06975719031787785 -0.05156041461817841 -0.33284412799865015 0.0069220644128874815 0.06975719031787785 0.0069220644128874815 -0.11525517598540158" free_energy=-21.82521235 pbc="T T T" -Li 0.52071680 2.08205060 -0.24332990 0.00448188 0.00093083 -0.00126179 -S 0.70415003 0.78825274 1.61400470 0.00008452 0.00120428 -0.00327261 -S 0.81007694 3.46786171 1.57502575 -0.00335227 0.00062812 0.00056961 -Sc 2.12292946 5.41195032 -1.61749835 -0.00121413 -0.00276323 0.00396480 -4 -Lattice="3.12611051 -2.24143061 -1.52319789 0.0 3.84663204 -1.52319789 0.0 0.0 4.13723457" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.523437 stress="-1.1728054317455685 -0.3807185722167293 0.5276258828367495 -0.3807185722167293 -0.961581506676046 0.35382239539042964 0.5276258828367495 0.35382239539042964 -0.5485006878649867" free_energy=1.51057118 pbc="T T T" -Li 1.01161468 2.99966762 -1.85164187 5.53411290 -1.85731319 5.97057315 -S 0.68995160 0.13601477 2.17156266 35.41435148 33.46475372 -26.23268101 -S 2.37457994 -1.01737699 1.78007224 -0.82917486 4.64574346 2.06028570 -Sc 2.81349946 0.86329794 -0.17692006 -40.11928952 -36.25318399 18.20182217 -4 -Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.63719159 stress="-0.4288335611444219 0.06500637244849754 -0.0393800479802882 0.06500637244849754 -0.5107107881348508 0.01251831303092249 -0.0393800479802882 0.01251831303092249 -0.08912424322400898" free_energy=-15.66467175 pbc="T T T" -Li 1.91918128 0.01355858 0.14268363 -1.64158632 -0.75619274 -2.02190943 -S 1.77550962 2.58991310 1.62772199 -1.43395734 1.89414354 0.43056040 -S 0.08136593 1.12136277 1.90737248 2.79829633 -2.97410416 2.29347381 -Sc 3.26923260 1.04860707 1.44852450 0.27724732 1.83615337 -0.70212478 -4 -Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.90739244 stress="-0.2540978070050241 -0.06894534096050142 -0.041764665712440786 -0.06894534096050142 -0.17378746852576718 -0.023529386130460756 -0.041764665712440786 -0.023529386130460756 -0.09205604737657148" free_energy=-17.96129158 pbc="T T T" -Li 1.61002568 0.05896838 -0.18418799 0.00343024 -0.00832162 -0.00049949 -S 1.80258987 2.60510315 2.14749756 -0.00600351 -0.00118393 0.00638603 -S 0.27945081 1.04660185 2.14821682 0.00085861 0.00536743 -0.00243767 -Sc 3.35322304 1.06276816 1.01477622 0.00171466 0.00413811 -0.00344888 -4 -Lattice="3.63248067 -2.09721398 -1.8e-07 0.0 4.19442753 -1.8e-07 0.0 0.0 3.62130998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.90739244 stress="-0.2540978070050241 -0.06894534096050142 -0.041764665712440786 -0.06894534096050142 -0.17378746852576718 -0.023529386130460756 -0.041764665712440786 -0.023529386130460756 -0.09205604737657148" free_energy=-17.96129158 pbc="T T T" -Li 1.61002568 0.05896838 -0.18418799 0.00343024 -0.00832162 -0.00049949 -S 1.80258987 2.60510315 2.14749756 -0.00600351 -0.00118393 0.00638603 -S 0.27945081 1.04660185 2.14821682 0.00085861 0.00536743 -0.00243767 -Sc 3.35322304 1.06276816 1.01477622 0.00171466 0.00413811 -0.00344888 -16 -Lattice="7.20163471 -3.1e-07 -3.1e-07 0.0 7.20163471 -3.1e-07 0.0 0.0 7.20163471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.76366126 stress="-0.023284461454301107 -0.015053106559473773 -0.0008041867564867166 -0.015053106559473773 -0.0226092624806325 -0.012980774478918175 -0.0008041867564867166 -0.012980774478918175 -0.04724217400713678" free_energy=-69.91872765 pbc="T T T" -Sc 6.91369225 1.82005905 5.61893021 0.17250948 -0.17611079 -1.65725981 -Sc 6.00136223 1.20027222 1.20027217 -1.60885738 -3.06769806 -1.26433704 -Sc 4.80108983 2.40054467 3.60081705 0.78714556 1.63254660 0.67040939 -Sc 1.20027248 4.20095351 6.60149828 -0.15621858 -1.01848684 2.68947870 -S 3.60081736 4.80108968 3.60081699 0.01034496 -1.21731324 0.62513132 -S 2.40054488 6.00136213 1.20027211 0.52910137 -0.04665379 -1.11595784 -S 2.40054488 6.00136213 6.00136187 -0.27891481 2.29384817 -0.72522372 -S 0.60013620 4.80108980 1.80040845 -1.81989489 -0.98993203 -1.90240133 -S 6.00136223 -0.00000026 3.60081710 -0.36425541 1.02153063 0.92790671 -S 4.80108983 6.00136203 1.20027201 0.83280078 0.99494596 -1.50584925 -S 1.80040868 6.00136216 3.60081702 1.99161045 -0.42260699 1.86728780 -S 0.00000000 1.80040868 3.00068108 1.86557957 1.25188874 2.25099229 -Li 2.40054488 3.00068105 4.80108960 0.21382392 -0.10785712 -1.09167438 -Li 3.60081736 0.60013605 2.40054470 -1.10481057 -1.41407598 -0.45032394 -Li 0.00000000 6.60149851 6.60149822 -0.06371895 -0.70216259 0.39346720 -Li 6.00136223 3.60081710 0.60013579 -1.00624551 1.96813733 0.28835390 -16 -Lattice="7.20163471 -3.1e-07 -3.1e-07 0.0 7.20163471 -3.1e-07 0.0 0.0 7.20163471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.76366126 stress="-0.023284461454301107 -0.015053106559473773 -0.0008041867564867166 -0.015053106559473773 -0.0226092624806325 -0.012980774478918175 -0.0008041867564867166 -0.012980774478918175 -0.04724217400713678" free_energy=-69.91872765 pbc="T T T" -Sc 6.91369225 1.82005905 5.61893021 0.17250948 -0.17611079 -1.65725981 -Sc 6.00136223 1.20027222 1.20027217 -1.60885738 -3.06769806 -1.26433704 -Sc 4.80108983 2.40054467 3.60081705 0.78714556 1.63254660 0.67040939 -Sc 1.20027248 4.20095351 6.60149828 -0.15621858 -1.01848684 2.68947870 -S 3.60081736 4.80108968 3.60081699 0.01034496 -1.21731324 0.62513132 -S 2.40054488 6.00136213 1.20027211 0.52910137 -0.04665379 -1.11595784 -S 2.40054488 6.00136213 6.00136187 -0.27891481 2.29384817 -0.72522372 -S 0.60013620 4.80108980 1.80040845 -1.81989489 -0.98993203 -1.90240133 -S 6.00136223 -0.00000026 3.60081710 -0.36425541 1.02153063 0.92790671 -S 4.80108983 6.00136203 1.20027201 0.83280078 0.99494596 -1.50584925 -S 1.80040868 6.00136216 3.60081702 1.99161045 -0.42260699 1.86728780 -S 0.00000000 1.80040868 3.00068108 1.86557957 1.25188874 2.25099229 -Li 2.40054488 3.00068105 4.80108960 0.21382392 -0.10785712 -1.09167438 -Li 3.60081736 0.60013605 2.40054470 -1.10481057 -1.41407598 -0.45032394 -Li 0.00000000 6.60149851 6.60149822 -0.06371895 -0.70216259 0.39346720 -Li 6.00136223 3.60081710 0.60013579 -1.00624551 1.96813733 0.28835390 -4 -Lattice="3.8608456 -1.8e-07 -0.34271382 0.0 5.91372499 -2.6e-07 0.0 0.0 3.21768783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.40323169 stress="-0.09439151472856144 -0.020507909567169736 0.01994343852929601 -0.020507909567169736 0.014095206543910143 0.010716285562466248 0.01994343852929601 0.010716285562466248 -0.11319599905249099" free_energy=-20.41508398 pbc="T T T" -Sc 3.53044092 0.54235193 -0.17804529 -3.36049910 0.46254988 0.97542236 -Li 1.15823040 4.09585486 1.91370646 0.43861086 -0.17745755 0.17282948 -S 1.12052256 1.22754260 1.83927120 3.17613652 -2.07619090 -0.29956538 -S 3.08867648 2.95686265 1.23947753 -0.25424827 1.79109857 -0.84868645 -4 -Lattice="3.8608456 -1.8e-07 -0.34271382 0.0 5.91372499 -2.6e-07 0.0 0.0 3.21768783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.22508315 stress="-0.07200596694039589 -0.0002484183234438069 -0.024940553969666317 -0.0002484183234438069 0.015771327531532035 -0.0008246095610484645 -0.024940553969666317 -0.0008246095610484645 -0.025454099798083885" free_energy=-22.27861195 pbc="T T T" -Sc 3.19054802 0.44316470 -0.10622780 0.00431477 0.00129601 -0.00764922 -Li 1.25931251 4.28222590 1.72358265 -0.00028052 -0.00231182 0.00786890 -S 1.26055300 0.66632216 1.67310452 -0.00408554 -0.00602812 -0.00523228 -S 3.18745683 3.43089927 1.52395056 0.00005129 0.00704393 0.00501260 -4 -Lattice="4.50813639 -0.00097668 -0.13379926 0.00113762 4.64168656 0.0048948 0.18856696 -0.00350024 3.28218467" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.97743973 stress="-1.5158940459306447e-06 -9.91607279356451e-07 2.8767989372473565e-06 -9.91607279356451e-07 -2.5039686311218456e-06 -3.286279384960053e-07 2.8767989372473565e-06 -3.286279384960053e-07 -7.728879475108616e-06" free_energy=-23.01014208 pbc="T T T" -Sc 3.73597124 0.56977855 0.08585435 -0.00012446 0.00015265 -0.00018586 -Li 1.57739337 2.88940333 1.80542713 0.00015117 -0.00014495 0.00090033 -S 1.57558804 0.56853608 1.79420705 -0.00046607 -0.00008787 -0.00007994 -S 3.83081590 2.88880898 1.73003181 0.00043936 0.00008017 -0.00063453 -4 -Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.4994391 stress="-0.4210820229876619 -0.017671337986359413 0.12929709390376845 -0.017671337986359413 -0.16640596527795748 0.07867130452637798 0.12929709390376845 0.07867130452637798 -0.14367854347734596" free_energy=-14.51896945 pbc="T T T" -Sc 2.97754051 0.99610303 2.95808198 -7.24086819 -5.53520898 10.80388286 -Li 0.55810627 3.88851002 2.59556572 -1.03320911 0.36790487 0.58465409 -S 1.70834652 2.48681473 1.98379509 4.34983820 3.76401579 -1.71171293 -S 0.00000000 1.69326269 1.70914161 3.92423911 1.40328833 -9.67682402 -4 -Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.0544994 stress="-0.045564628114188994 -2.8643053084300756e-05 0.004637930777125968 -2.8643053084300756e-05 -0.0454280308145163 0.004572904413211121 0.004637930777125968 0.004572904413211121 0.13195373835528634" free_energy=-21.12073356 pbc="T T T" -Sc 2.54401986 1.36710842 3.66433201 -0.00469882 -0.00099439 -0.00618803 -Li 0.24338165 3.32779747 2.42825825 0.00301485 -0.00421944 0.00777888 -S 2.31553423 3.20248432 1.55720237 0.00218332 0.00637931 -0.00146465 -S 0.14105751 1.16730023 1.59679177 -0.00049935 -0.00116548 -0.00012619 -4 -Lattice="4.23296884 -0.03988344 -0.0395129 0.0 4.23315673 -0.0395129 0.0 0.0 4.23334113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.0544994 stress="-0.045564628114188994 -2.8643053084300756e-05 0.004637930777125968 -2.8643053084300756e-05 -0.0454280308145163 0.004572904413211121 0.004637930777125968 0.004572904413211121 0.13195373835528634" free_energy=-21.12073356 pbc="T T T" -Sc 2.54401986 1.36710842 3.66433201 -0.00469882 -0.00099439 -0.00618803 -Li 0.24338165 3.32779747 2.42825825 0.00301485 -0.00421944 0.00777888 -S 2.31553423 3.20248432 1.55720237 0.00218332 0.00637931 -0.00146465 -S 0.14105751 1.16730023 1.59679177 -0.00049935 -0.00116548 -0.00012619 -4 -Lattice="5.53937451 -2.4e-07 -2.4e-07 0.0 5.43819474 -2.4e-07 0.0 0.0 3.03058646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.59737126 stress="0.10045200940433047 5.669949169189625e-06 0.0003009793825097863 5.669949169189625e-06 -0.07142486854717685 5.41995738001971e-05 0.0003009793825097863 5.41995738001971e-05 0.039043483345029224" free_energy=-14.65123929 pbc="T T T" -Na 1.68089694 3.81051100 1.93555502 -0.01671689 -0.01629769 0.48768588 -S 4.43149933 3.80673623 1.21223459 0.03300163 -0.00101529 -0.52190421 -S 4.43149955 1.08763892 0.30305865 -0.00635839 0.00056250 0.20440874 -Sc 1.66181224 1.08763888 0.90917594 -0.00992635 0.01675049 -0.17019042 -4 -Lattice="5.53937451 -2.4e-07 -2.4e-07 0.0 5.43819474 -2.4e-07 0.0 0.0 3.03058646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.87473488 stress="0.10282753365714324 9.906086378963095e-07 9.179081013338427e-05 9.906086378963095e-07 -0.05840694749576014 -3.990128127576782e-06 9.179081013338427e-05 -3.990128127576782e-06 0.01635416062114093" free_energy=-14.99808374 pbc="T T T" -Na 1.66806282 3.81124968 2.37708310 0.00049400 -0.00109324 0.00342176 -S 4.43592945 3.80336281 0.69327226 -0.00065519 -0.00234519 -0.00141979 -S 4.43350254 1.08607174 0.40085813 -0.00357395 -0.00122492 -0.00792376 -Sc 1.66821321 1.09184081 0.88881070 0.00373515 0.00466336 0.00592179 -4 -Lattice="3.30320008 -0.02928578 0.05912877 0.04088497 4.88572395 0.15150508 -0.08055792 -0.13678534 4.43274051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.23493753 stress="-3.5201861809616543e-06 -6.497342343444087e-06 1.5219920003466324e-07 -6.497342343444087e-06 3.8942959964579705e-05 1.5982507588466743e-06 1.5219920003466324e-07 1.5982507588466743e-06 -1.9849933888137787e-05" free_energy=-20.27491599 pbc="T T T" -Na 0.95318971 3.29445285 3.93433283 0.00001062 0.00004704 0.00075298 -S 2.64509069 3.34817665 1.74764120 0.00014709 -0.00035314 0.00062615 -S 2.58426906 0.83690824 3.88873913 -0.00013115 0.00002713 -0.00053746 -Sc 0.97303765 0.92005246 1.64239608 -0.00002656 0.00027896 -0.00084168 -4 -Lattice="3.22945535 -1e-07 1.02676844 0.0 7.1246984 -3.1e-07 0.0 0.0 3.21245154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.71278121 stress="-0.03110091669239267 -0.06234575387832298 0.002685621762381917 -0.06234575387832298 -0.03563923833908437 0.030873922604925334 0.002685621762381917 0.030873922604925334 -0.0488944054438171" free_energy=-16.75561005 pbc="T T T" -Sc 0.49989621 5.62128229 2.59769571 -0.46441891 -2.21717708 0.60331722 -Li 1.95591304 0.28144954 1.94509231 0.39639550 1.22764434 -0.10097552 -S 1.25694265 3.28853660 1.78211179 1.44455494 1.71177161 -1.01863088 -S 2.90650981 2.13740964 1.24533685 -1.37653153 -0.72223887 0.51628919 -4 -Lattice="3.22945535 -1e-07 1.02676844 0.0 7.1246984 -3.1e-07 0.0 0.0 3.21245154" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.26586818 stress="-0.04937202525805325 0.006126281424016147 0.016859895893694972 0.006126281424016147 -0.043948206524722255 -0.005843475818118741 0.016859895893694972 -0.005843475818118741 -0.12234591722610663" free_energy=-19.36082795 pbc="T T T" -Sc 0.70306422 5.18349650 3.28038435 0.00289347 0.00192599 0.00049988 -Li 0.40458481 0.35575898 1.59097400 0.00004260 0.00586572 -0.00074624 -S 1.97168603 4.04191180 1.69650491 0.00555331 -0.00350713 0.00199322 -S 3.53992666 1.74751072 1.00237337 -0.00848937 -0.00428458 -0.00174687 -4 -Lattice="3.2989056 -0.30633355 2.35165711 -0.58483587 7.44424719 0.66326312 0.93582421 -0.07669592 3.45328306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.53532705 stress="-2.785167341770264e-06 -3.3381463257961433e-06 -6.21551948188308e-06 -3.3381463257961433e-06 -9.305715616144386e-06 -2.1239855555380726e-07 -6.21551948188308e-06 -2.1239855555380726e-07 4.939823673152927e-06" free_energy=-22.57295447 pbc="T T T" -Sc 1.05538024 5.49915221 4.44012777 0.00029197 0.00002697 -0.00016832 -Li 1.66217911 1.47976872 1.91758126 -0.00057625 0.00013462 0.00064251 -S 1.60198715 3.88794929 2.18059119 0.00021079 0.00006304 -0.00031419 -S 0.74128710 0.44117738 4.31350553 0.00007349 -0.00022463 -0.00016001 -4 -Lattice="3.92595 -1.7e-07 -1.7e-07 0.0 3.92595 -1.7e-07 0.0 0.0 4.8819637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.14940774 stress="-0.12340579521830458 0.008995872978600388 -0.09229318405368159 0.008995872978600388 -0.21861374616433302 0.00029415409255234093 -0.09229318405368159 0.00029415409255234093 -0.17058872253018462" free_energy=-16.16985372 pbc="T T T" -Sc 1.02676250 3.27270222 0.55515183 -4.81027082 0.45013422 -8.67115066 -Li 3.44080328 1.34459085 2.22289622 0.81897096 0.13579342 -0.64244883 -S 2.05433527 3.24386890 2.24237338 6.50681768 -0.90139852 7.36204854 -S 1.57038000 1.17778505 2.92917835 -2.51551782 0.31547088 1.95155095 -4 -Lattice="3.92595 -1.7e-07 -1.7e-07 0.0 3.92595 -1.7e-07 0.0 0.0 4.8819637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6543238 stress="-0.0150962357120921 0.012482739462278392 0.013297558922911979 0.012482739462278392 -0.1463840564986479 -0.006432322614253441 0.013297558922911979 -0.006432322614253441 0.0301994169193659" free_energy=-18.70728937 pbc="T T T" -Sc 1.32046961 3.70524944 0.29992664 0.00630768 0.00705294 0.00130500 -Li 3.27281475 1.53138387 1.62001471 -0.00134973 -0.00084847 0.00258925 -S 2.28847190 2.78674121 3.11365774 -0.00052308 -0.00356940 0.00180022 -S 1.21052479 1.01557255 2.91600073 -0.00443486 -0.00263507 -0.00569447 -4 -Lattice="3.98124445 -0.0796106 0.02622708 0.10226579 5.27570085 0.45985421 -0.01653088 0.36176556 3.40674834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.75554189 stress="-8.133429130611866e-06 1.7927486662274482e-06 -4.2549803258245125e-06 1.7927486662274482e-06 5.0247050765103765e-05 -4.686780410171368e-06 -4.2549803258245125e-06 -4.686780410171368e-06 7.625956989622802e-06" free_energy=-23.75558235 pbc="T T T" -Sc 1.14658136 4.75871399 0.80888992 -0.00004970 -0.00030582 -0.00064679 -Li 3.08449671 2.25312039 1.22232716 0.00034382 -0.00043224 0.00073538 -S 3.11101502 4.12868234 2.82000079 -0.00020829 0.00027888 0.00078029 -S 1.07269681 1.43103151 1.80900877 -0.00008582 0.00045918 -0.00086889 -4 -Lattice="3.44224162 -1.5e-07 -1.5e-07 0.0 6.52104121 -2.9e-07 0.0 0.0 4.28166231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.56911144 stress="0.0005177585412435948 0.009334448347231806 0.00299361842991137 0.009334448347231806 0.02657798880421661 -0.009656270138478857 0.00299361842991137 -0.009656270138478857 -0.0009449856154086256" free_energy=-14.58220412 pbc="T T T" -Na 0.48208625 0.47251345 1.02482187 0.53950177 -5.94725467 -0.95704265 -S 2.06534477 4.56472863 2.99716362 0.12378015 2.20243630 -0.10599414 -S 0.34422416 2.60841647 0.85633233 -0.41525422 1.28203646 -0.18252805 -Sc 2.29482776 1.30420814 2.85444140 -0.24802770 2.46278191 1.24556483 -4 -Lattice="3.44224162 -1.5e-07 -1.5e-07 0.0 6.52104121 -2.9e-07 0.0 0.0 4.28166231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14461189 stress="0.007787062948010283 -6.076046718956094e-07 -1.4550699153479997e-05 -6.076046718956094e-07 0.06687014893932473 1.01036301427973e-06 -1.4550699153479997e-05 1.01036301427973e-06 0.05687273785364676" free_energy=-20.19824568 pbc="T T T" -Na 0.44505244 -1.02019579 0.85367105 -0.00970388 -0.00173322 -0.00000264 -S 2.16289779 5.49703093 2.99483521 -0.00202004 0.00182287 0.00040690 -S 0.42866665 2.23668301 0.78703402 0.00540552 -0.00077736 -0.00482503 -Sc 2.14986605 2.23634854 3.09721885 0.00631839 0.00068771 0.00442077 -4 -Lattice="3.83274375 2.1e-06 -3.272e-05 4.3e-06 5.20559509 1.89e-06 1.966e-05 6.68e-06 3.83269671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68410659 stress="1.232023969376348e-05 3.3059401387065855e-07 -1.4369764045429766e-06 3.3059401387065855e-07 1.1245096056266207e-05 4.209024094130634e-07 -1.4369764045429766e-06 4.209024094130634e-07 5.455740575989311e-06" free_energy=-21.70311478 pbc="T T T" -Na 0.48555858 4.38891858 0.77235755 -0.00000968 -0.00016700 0.00011155 -S 2.40192491 4.38873484 2.68839872 -0.00001162 0.00010480 0.00014493 -S 0.48545197 1.78609016 0.76973722 0.00003008 -0.00021355 0.00049945 -Sc 2.40196927 1.78633668 2.69138149 -0.00000877 0.00027574 -0.00075593 -4 -Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.68888364 stress="-0.43059058549083534 0.15685711088114263 -0.023475701044257804 0.15685711088114263 -0.5302912128225707 -0.05116015879639529 -0.023475701044257804 -0.05116015879639529 -0.27790097670235586" free_energy=-14.69525899 pbc="T T T" -Li 2.53286328 0.39254996 2.30249465 0.10051916 -1.88182522 1.13972029 -S 0.68111296 3.14134229 2.32921605 -3.49247231 3.47319627 1.68252390 -S 0.11185321 0.96194532 1.99741085 3.21194929 0.43571775 5.24265050 -Sc 2.34795971 2.22967519 1.71538355 0.18000385 -2.02708880 -8.06489469 -4 -Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.94627698 stress="-0.24460925892447025 0.1280829655019767 0.03700688434736646 0.1280829655019767 -0.5060303817285611 0.04349325245752581 0.03700688434736646 0.04349325245752581 -0.15677568637506362" free_energy=-16.00196171 pbc="T T T" -Li 2.37704952 0.17706320 2.31111385 -0.00389270 0.00545103 0.00720629 -S 0.64257257 3.29253197 2.00960942 0.00456443 -0.00214396 -0.00732075 -S 0.20793202 1.09463496 2.27872537 -0.00360583 -0.00052870 0.00787486 -Sc 2.44623501 2.16128264 1.74505647 0.00293410 -0.00277837 -0.00776041 -4 -Lattice="3.35422816 -2.06051634 -1.4402308 0.0 3.93656882 -1.4402308 0.0 0.0 4.19175844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.94627698 stress="-0.24460925892447025 0.1280829655019767 0.03700688434736646 0.1280829655019767 -0.5060303817285611 0.04349325245752581 0.03700688434736646 0.04349325245752581 -0.15677568637506362" free_energy=-16.00196171 pbc="T T T" -Li 2.37704952 0.17706320 2.31111385 -0.00389270 0.00545103 0.00720629 -S 0.64257257 3.29253197 2.00960942 0.00456443 -0.00214396 -0.00732075 -S 0.20793202 1.09463496 2.27872537 -0.00360583 -0.00052870 0.00787486 -Sc 2.44623501 2.16128264 1.74505647 0.00293410 -0.00277837 -0.00776041 -4 -Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.0834795 stress="-1.2922989814731918 0.07891860685550706 0.30197242430015114 0.07891860685550706 -0.9101103595818991 -0.08420767065158763 0.30197242430015114 -0.08420767065158763 -0.2578609179827573" free_energy=-6.09187453 pbc="T T T" -Li 1.09360636 2.37513209 0.43849025 1.97081872 -1.66948997 -2.65023316 -S 2.90072975 1.60980807 1.73961122 -1.05227797 -0.92254498 0.05554603 -S 1.80925773 3.76998731 2.26552098 -19.08442649 3.97055738 18.16532361 -Sc 0.00000000 3.53540576 1.57205068 18.16588574 -1.37852243 -15.57063647 -4 -Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.76972923 stress="-0.20658691029003437 -0.00015848798859217507 0.07259570878142226 -0.00015848798859217507 -0.4957281136104817 8.811306329604881e-05 0.07259570878142226 8.811306329604881e-05 -0.17045621510419684" free_energy=-20.77477356 pbc="T T T" -Li 1.53964101 1.84137658 -0.00746731 0.00011825 -0.00585112 0.00301923 -S 2.76245102 1.83974776 1.84690696 0.00552117 0.00445918 -0.00093100 -S 1.50145016 3.80549781 3.18726460 -0.00093301 -0.00603213 -0.00354578 -Sc 0.00005169 3.80371108 0.98896888 -0.00470641 0.00742407 0.00145755 -4 -Lattice="3.35888157 -1.5e-07 -1.5e-07 0.0 3.92822862 -1.7e-07 0.0 0.0 3.9301263" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.76972923 stress="-0.20658691029003437 -0.00015848798859217507 0.07259570878142226 -0.00015848798859217507 -0.4957281136104817 8.811306329604881e-05 0.07259570878142226 8.811306329604881e-05 -0.17045621510419684" free_energy=-20.77477356 pbc="T T T" -Li 1.53964101 1.84137658 -0.00746731 0.00011825 -0.00585112 0.00301923 -S 2.76245102 1.83974776 1.84690696 0.00552117 0.00445918 -0.00093100 -S 1.50145016 3.80549781 3.18726460 -0.00093301 -0.00603213 -0.00354578 -Sc 0.00005169 3.80371108 0.98896888 -0.00470641 0.00742407 0.00145755 -4 -Lattice="3.09257811 0.57922032 1.44528904 0.0 2.92181009 0.28137752 0.0 0.0 5.93314335" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.77314632 stress="-1.7590784603340033 -0.48759611404760306 -0.15396357823323448 -0.48759611404760306 -1.191921964319054 -0.09307411911649335 -0.15396357823323448 -0.09307411911649335 -0.9684889289828789" free_energy=11.73521987 pbc="T T T" -Li 2.28400244 2.83239368 3.21967866 -0.51712475 -0.17810555 1.05296596 -S 0.14627134 0.46298788 2.81141950 -26.87839422 -32.05115376 13.13663409 -S 1.17918562 1.40379300 3.21297111 2.92349572 26.23704146 20.62323225 -Sc 2.78332030 1.39784131 2.57180206 24.47202324 5.99221785 -34.81283230 -16 -Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.88848424 stress="-0.07079862923811803 0.0004807051732008397 0.008285863648023594 0.0004807051732008397 -0.10374066725989764 -0.009844242941283594 0.008285863648023594 -0.009844242941283594 -0.05214983672541679" free_energy=-72.99367979 pbc="T T T" -Sc 3.83287443 1.08832893 6.76367682 -0.38695011 0.10258778 -0.23679219 -Sc 6.26008384 2.84549239 -0.00000040 1.14982061 1.62421524 -0.67527044 -Sc 5.69098527 1.13819683 2.27639379 -0.30370637 1.91129551 -1.20620073 -Sc 2.84549267 6.26008372 4.55278786 -3.70042524 3.17953641 0.09477510 -S 0.56909851 6.26008382 3.41459088 1.85679942 2.39194258 -0.07189352 -S 2.27639409 3.98368958 2.84549239 -0.71929872 -2.20935544 0.35110437 -S 1.13819708 4.55278821 1.13819683 -0.75431035 1.56561964 -0.38464143 -S 1.70729559 2.84549259 6.26008364 3.25970359 -2.10189444 -1.09457453 -S 3.98368968 4.55278808 3.98368931 2.47941100 -5.08912928 -0.05359021 -S 5.12188676 6.26008362 3.41459067 -1.40172546 -1.61093971 1.74596428 -S 6.26008384 5.12188649 6.26008334 -1.18254168 -1.22090890 -0.68974400 -S 6.26008384 0.56909823 -0.00000030 -0.35334924 -0.89014257 0.45578723 -Li 3.98368968 3.98368951 -0.00000035 -1.13906192 0.85782005 -0.10856046 -Li 5.69098527 3.98368943 2.27639367 0.14787662 1.16158535 0.76053234 -Li 0.56909851 2.27639407 3.98368956 1.01961690 0.25387819 0.91227494 -Li 1.70729559 1.70729551 1.70729544 0.02814094 0.07388961 0.20082926 -16 -Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.88848424 stress="-0.07079862923811803 0.0004807051732008397 0.008285863648023594 0.0004807051732008397 -0.10374066725989764 -0.009844242941283594 0.008285863648023594 -0.009844242941283594 -0.05214983672541679" free_energy=-72.99367979 pbc="T T T" -Sc 3.83287443 1.08832893 6.76367682 -0.38695011 0.10258778 -0.23679219 -Sc 6.26008384 2.84549239 -0.00000040 1.14982061 1.62421524 -0.67527044 -Sc 5.69098527 1.13819683 2.27639379 -0.30370637 1.91129551 -1.20620073 -Sc 2.84549267 6.26008372 4.55278786 -3.70042524 3.17953641 0.09477510 -S 0.56909851 6.26008382 3.41459088 1.85679942 2.39194258 -0.07189352 -S 2.27639409 3.98368958 2.84549239 -0.71929872 -2.20935544 0.35110437 -S 1.13819708 4.55278821 1.13819683 -0.75431035 1.56561964 -0.38464143 -S 1.70729559 2.84549259 6.26008364 3.25970359 -2.10189444 -1.09457453 -S 3.98368968 4.55278808 3.98368931 2.47941100 -5.08912928 -0.05359021 -S 5.12188676 6.26008362 3.41459067 -1.40172546 -1.61093971 1.74596428 -S 6.26008384 5.12188649 6.26008334 -1.18254168 -1.22090890 -0.68974400 -S 6.26008384 0.56909823 -0.00000030 -0.35334924 -0.89014257 0.45578723 -Li 3.98368968 3.98368951 -0.00000035 -1.13906192 0.85782005 -0.10856046 -Li 5.69098527 3.98368943 2.27639367 0.14787662 1.16158535 0.76053234 -Li 0.56909851 2.27639407 3.98368956 1.01961690 0.25387819 0.91227494 -Li 1.70729559 1.70729551 1.70729544 0.02814094 0.07388961 0.20082926 -16 -Lattice="6.82918235 -3e-07 -3e-07 0.0 6.82918235 -3e-07 0.0 0.0 6.82918235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.88848424 stress="-0.07079862923811803 0.0004807051732008397 0.008285863648023594 0.0004807051732008397 -0.10374066725989764 -0.009844242941283594 0.008285863648023594 -0.009844242941283594 -0.05214983672541679" free_energy=-72.99367979 pbc="T T T" -Sc 3.83287443 1.08832893 6.76367682 -0.38695011 0.10258778 -0.23679219 -Sc 6.26008384 2.84549239 -0.00000040 1.14982061 1.62421524 -0.67527044 -Sc 5.69098527 1.13819683 2.27639379 -0.30370637 1.91129551 -1.20620073 -Sc 2.84549267 6.26008372 4.55278786 -3.70042524 3.17953641 0.09477510 -S 0.56909851 6.26008382 3.41459088 1.85679942 2.39194258 -0.07189352 -S 2.27639409 3.98368958 2.84549239 -0.71929872 -2.20935544 0.35110437 -S 1.13819708 4.55278821 1.13819683 -0.75431035 1.56561964 -0.38464143 -S 1.70729559 2.84549259 6.26008364 3.25970359 -2.10189444 -1.09457453 -S 3.98368968 4.55278808 3.98368931 2.47941100 -5.08912928 -0.05359021 -S 5.12188676 6.26008362 3.41459067 -1.40172546 -1.61093971 1.74596428 -S 6.26008384 5.12188649 6.26008334 -1.18254168 -1.22090890 -0.68974400 -S 6.26008384 0.56909823 -0.00000030 -0.35334924 -0.89014257 0.45578723 -Li 3.98368968 3.98368951 -0.00000035 -1.13906192 0.85782005 -0.10856046 -Li 5.69098527 3.98368943 2.27639367 0.14787662 1.16158535 0.76053234 -Li 0.56909851 2.27639407 3.98368956 1.01961690 0.25387819 0.91227494 -Li 1.70729559 1.70729551 1.70729544 0.02814094 0.07388961 0.20082926 -4 -Lattice="3.33405918 -1.7e-07 -0.50152673 0.0 3.10061889 -1.4e-07 0.0 0.0 4.43821573" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.92533093 stress="-1.5507002625712014 0.0752973429731874 0.25521735088471464 0.0752973429731874 -1.5352496321671456 -0.15970588604784117 0.25521735088471464 -0.15970588604784117 -0.6434297966507939" free_energy=1.9032757 pbc="T T T" -Li 2.59544268 1.17591848 0.46212744 0.55109635 -0.31803585 -1.71770492 -S 3.29596882 2.73497346 2.47979469 -8.98309841 2.38373997 17.35870690 -S 2.00251950 0.90740628 2.58050795 9.55683532 5.63167501 15.59783671 -Sc 1.33362367 2.48049517 1.97589707 -1.12483325 -7.69737913 -31.23883870 -4 -Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09121859 stress="-0.4119085643507101 0.06961302481389947 -0.07810486074095634 0.06961302481389947 -0.4636180583006545 -0.02631436408611961 -0.07810486074095634 -0.02631436408611961 -0.4069902444366014" free_energy=-18.09122125 pbc="T T T" -Li 2.10056385 0.44506491 2.30939778 1.06545516 2.34743144 1.47682875 -S 0.37644356 1.29144265 2.05061617 0.12630187 -3.48045343 1.51737939 -S 2.71634407 2.91590859 1.28862279 -7.53712565 -1.85031242 -4.23754197 -Sc 0.00000000 3.23795538 1.34109224 6.34536862 2.98333441 1.24333383 -4 -Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.51246579 stress="-0.23664212473696336 1.1670161552266238e-05 0.002714184306240003 1.1670161552266238e-05 -0.19757672557469888 -9.043778202658443e-06 0.002714184306240003 -9.043778202658443e-06 -0.1333369773198478" free_energy=-22.51897679 pbc="T T T" -Li 2.19516678 0.96047046 1.45004497 0.00468257 -0.00000816 0.00625711 -S 0.56815924 0.96087540 3.00610210 0.00213436 0.00002102 0.00729855 -S 2.37917251 2.98425546 1.16808436 -0.00351791 0.00000193 -0.00764516 -Sc 0.05085294 2.98477021 1.36549758 -0.00329903 -0.00001479 -0.00591050 -4 -Lattice="4.00436383 -2.8e-07 -1.87432894 0.0 4.04744422 -1.8e-07 0.0 0.0 3.3527303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.51246579 stress="-0.23664212473696336 1.1670161552266238e-05 0.002714184306240003 1.1670161552266238e-05 -0.19757672557469888 -9.043778202658443e-06 0.002714184306240003 -9.043778202658443e-06 -0.1333369773198478" free_energy=-22.51897679 pbc="T T T" -Li 2.19516678 0.96047046 1.45004497 0.00468257 -0.00000816 0.00625711 -S 0.56815924 0.96087540 3.00610210 0.00213436 0.00002102 0.00729855 -S 2.37917251 2.98425546 1.16808436 -0.00351791 0.00000193 -0.00764516 -Sc 0.05085294 2.98477021 1.36549758 -0.00329903 -0.00001479 -0.00591050 -4 -Lattice="2.71883547 -1.7e-07 -1.05753026 0.0 4.21210962 -1.8e-07 0.0 0.0 4.05994251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.32534571 stress="-1.2241462538884653 0.17281676525260156 0.39244769563922477 0.17281676525260156 -1.523859491534031 0.22447393321119669 0.39244769563922477 0.22447393321119669 -0.49014098226441927" free_energy=-3.33727117 pbc="T T T" -Li 0.51950192 3.83907775 1.52413989 0.19132498 -1.41240977 -3.05337183 -S 0.88901382 1.72678983 2.18417273 -5.37362725 15.25103781 -13.79727897 -S 2.68652075 3.33373755 2.33014683 3.09484716 -20.61803457 4.88592229 -Sc 2.44695192 0.84242207 2.16976003 2.08745511 6.77940653 11.96472850 -4 -Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52526867 stress="-0.13777350546394893 -0.05755422510406913 0.008337899446647574 -0.05755422510406913 -0.3582815144146685 -0.14158505243119324 0.008337899446647574 -0.14158505243119324 -0.06014589386648477" free_energy=-16.54249852 pbc="T T T" -Sc 1.89018245 1.43006067 1.10099424 0.39367184 -15.96904733 -6.48051839 -Li 0.13822152 4.44150511 2.25755640 -0.89861092 0.62144104 0.67008478 -S 1.77341915 3.13746672 1.76398363 0.66443763 15.90390319 5.96048254 -S 3.74634938 -0.24032822 1.57226377 -0.15949855 -0.55629690 -0.15004892 -4 -Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.30379597 stress="-0.05670090600538115 -0.045448605212851705 -0.0001053375500609477 -0.045448605212851705 0.013072371321672454 0.000555849716216256 -0.0001053375500609477 0.000555849716216256 0.0007180030185595878" free_energy=-20.37925277 pbc="T T T" -Sc 1.89089118 0.98195408 0.86941828 0.00361614 0.00637537 0.00618943 -Li -0.19893007 4.61112647 2.57298631 0.00186103 -0.00927348 -0.00037439 -S 1.88124428 3.39163597 1.82517189 -0.00340718 0.00308241 0.00374286 -S 3.97496706 -0.21601216 1.42722156 -0.00207000 -0.00018430 -0.00955790 -4 -Lattice="4.16261042 -2.40328457 -2.1e-07 0.0 4.80656865 -2.1e-07 0.0 0.0 3.93065815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.30379597 stress="-0.05670090600538115 -0.045448605212851705 -0.0001053375500609477 -0.045448605212851705 0.013072371321672454 0.000555849716216256 -0.0001053375500609477 0.000555849716216256 0.0007180030185595878" free_energy=-20.37925277 pbc="T T T" -Sc 1.89089118 0.98195408 0.86941828 0.00361614 0.00637537 0.00618943 -Li -0.19893007 4.61112647 2.57298631 0.00186103 -0.00927348 -0.00037439 -S 1.88124428 3.39163597 1.82517189 -0.00340718 0.00308241 0.00374286 -S 3.97496706 -0.21601216 1.42722156 -0.00207000 -0.00018430 -0.00955790 -4 -Lattice="2.96205916 -2.68742819 -1.7553723 0.0 3.99950807 -1.7553723 0.0 0.0 4.36776793" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.02394582 stress="-0.5126709410351171 0.28715729034934623 -0.09192718567223772 0.28715729034934623 -1.797971783723584 -0.5555173260583381 -0.09192718567223772 -0.5555173260583381 -0.703684074217144" free_energy=6.0071766 pbc="T T T" -Li 2.53224420 -1.37903274 0.87110048 2.80361536 3.49240226 -6.35185988 -S 1.88275453 -1.51520108 2.54664694 21.98708475 28.54002187 40.69969656 -S 0.84532885 -0.44222041 2.18581976 -18.58050492 20.53687637 -7.35941498 -Sc 1.77723550 1.21250610 0.02066281 -6.21019520 -52.56930050 -26.98842169 -4 -Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.72668125 stress="-0.8663198709434071 0.42887995008121893 0.2731379110696857 0.42887995008121893 -0.4669648177093161 -0.2187873162291996 0.2731379110696857 -0.2187873162291996 -0.30173657610146054" free_energy=-10.74011113 pbc="T T T" -Li 2.96576832 0.70970511 2.89945720 0.97273589 2.07696594 -0.07701286 -S 4.26391197 2.08042370 1.56498490 -23.20467705 11.13287059 11.75042858 -S 0.04717705 1.30204708 2.05798854 21.71215070 -11.11542031 -11.21931737 -Sc 1.62155920 0.01626656 1.37066436 0.51979047 -2.09441621 -0.45409835 -4 -Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.58862862 stress="-0.33015013684688516 0.006031563090200849 0.09290683338374676 0.006031563090200849 -0.3757081600900115 -0.010276423863792784 0.09290683338374676 -0.010276423863792784 -0.29697863250708095" free_energy=-15.62434646 pbc="T T T" -Li 2.86978705 0.65529861 2.69060110 0.00665734 0.00365807 -0.00308526 -S 3.91261274 2.02788826 1.97653636 0.00428752 -0.00164104 0.00355806 -S 0.31572639 1.36268359 2.14470835 -0.00723789 -0.00075417 0.00455756 -Sc 1.80029043 0.06257199 1.08124921 -0.00370697 -0.00126285 -0.00503036 -4 -Lattice="5.40519734 0.05422187 2.29325495 0.0 2.72651075 -1.53557826 0.0 0.0 3.41343938" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.58862862 stress="-0.33015013684688516 0.006031563090200849 0.09290683338374676 0.006031563090200849 -0.3757081600900115 -0.010276423863792784 0.09290683338374676 -0.010276423863792784 -0.29697863250708095" free_energy=-15.62434646 pbc="T T T" -Li 2.86978705 0.65529861 2.69060110 0.00665734 0.00365807 -0.00308526 -S 3.91261274 2.02788826 1.97653636 0.00428752 -0.00164104 0.00355806 -S 0.31572639 1.36268359 2.14470835 -0.00723789 -0.00075417 0.00455756 -Sc 1.80029043 0.06257199 1.08124921 -0.00370697 -0.00126285 -0.00503036 -4 -Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.14189185 stress="-0.9889989885689388 -0.2711915633140663 -0.05261455225698423 -0.2711915633140663 -1.1946623316874205 -0.01564922090641956 -0.05261455225698423 -0.01564922090641956 -0.06540539501049247" free_energy=-7.15564324 pbc="T T T" -Li 2.47921424 2.32161185 1.35675605 0.60428502 2.93426021 -3.92814351 -S 2.43301991 0.61419852 1.81964579 -13.24085271 -8.52736946 -2.14886030 -S 0.23693327 1.16336736 1.99494819 9.44806074 1.80418276 -0.75887912 -Sc 0.74637594 2.98550381 2.23912800 3.18850695 3.78892648 6.83588292 -4 -Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.30256433 stress="-1.0017352365550134 -0.22060720210329512 5.039893788968213e-07 -0.22060720210329512 -1.2687137557562345 1.9090841548247864e-06 5.039893788968213e-07 1.9090841548247864e-06 0.026913983439896167" free_energy=-6.35950418 pbc="T T T" -Li 2.51298462 2.36614713 1.85270039 0.00037254 -0.00014892 0.00070214 -S 2.33265892 0.53152272 1.85262991 0.00282126 -0.00128935 0.00042006 -S 0.28020352 1.18039421 1.85258179 -0.00308072 -0.00155101 -0.00007471 -Sc 0.76969631 3.00661744 1.85256591 -0.00011307 0.00298928 -0.00104750 -4 -Lattice="3.73187971 -1.6e-07 -1.6e-07 0.0 3.73187971 -1.6e-07 0.0 0.0 3.73187971" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.30256433 stress="-1.0017352365550134 -0.22060720210329512 5.039893788968213e-07 -0.22060720210329512 -1.2687137557562345 1.9090841548247864e-06 5.039893788968213e-07 1.9090841548247864e-06 0.026913983439896167" free_energy=-6.35950418 pbc="T T T" -Li 2.51298462 2.36614713 1.85270039 0.00037254 -0.00014892 0.00070214 -S 2.33265892 0.53152272 1.85262991 0.00282126 -0.00128935 0.00042006 -S 0.28020352 1.18039421 1.85258179 -0.00308072 -0.00155101 -0.00007471 -Sc 0.76969631 3.00661744 1.85256591 -0.00011307 0.00298928 -0.00104750 +Lattice="4.02767939 -1.1e-07 1.77330529 0.0 5.53355457 -2.4e-07 0.0 0.0 6.56143003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.918031692504883 pbc="T T T" +Li 2.56722931 1.01027914 6.40752882 -0.51011407 0.27064013 0.04279462 +Li 1.15564425 2.67672778 4.80931055 0.54449248 -0.41231018 -0.45919943 +Li 2.45336508 4.97013594 2.39279936 -0.19957969 -0.48139322 0.24820876 +S 3.46184819 2.86320679 7.82007016 1.59189820 -0.99493533 -1.06278181 +S 3.42988678 4.40492775 6.32370856 -0.22863927 1.45084703 0.11214566 +S 3.83141573 0.89826707 4.30729776 -0.14489728 -0.01399720 0.65448791 +S 0.86690994 0.78771220 4.32006974 -0.29939365 0.21197140 1.61367106 +S 2.01043864 4.45847229 4.84335995 -0.59521359 0.85552269 -0.66760004 +S 2.49482219 1.57782667 2.57386834 -0.28864837 -1.54029751 0.92053175 +Sc 4.00663839 3.32101950 4.11410688 -44.53330994 -45.03190994 72.17053223 +Sc 0.48195316 4.28501836 1.34309995 -2.67268562 110.15412140 -44.48014832 +Sc 1.14764121 2.95929205 1.15022473 47.33610535 -64.46823883 -29.09264565 12 -Lattice="4.02767939 -1.1e-07 1.77330529 0.0 5.53355457 -2.4e-07 0.0 0.0 6.56143003" Properties=species:S:1:pos:R:3:forces:R:3 energy=48.77049793 stress="-1.1302062571577378 0.029695390160070924 -0.19605902584145363 0.029695390160070924 -1.4450893679711345 -0.2443829049162468 -0.19605902584145363 -0.2443829049162468 -1.6263921592357817" free_energy=48.7267175 pbc="T T T" -Li 2.60161067 0.59560917 5.51851353 -2.55477967 -0.96403101 3.34731202 -Li 1.11967755 2.35119115 3.65019545 -3.62647553 3.55318562 10.66240317 -Li 2.43703590 5.25837858 2.79059393 5.10488901 4.69746991 -9.06794364 -S 3.62491145 2.76677741 2.90826091 2.70055478 -4.57364206 -51.79954813 -S 0.00000000 4.42684366 3.28071522 -35.22862799 23.59988973 62.96421436 -S 0.00000000 1.10671091 2.62457203 -3.17470112 -23.19792872 -4.37308724 -S 1.20830382 0.55335548 3.81270664 -3.75880235 6.03558398 12.87216277 -S 1.61107176 4.42684372 3.99003733 11.55557506 -2.32347666 43.42469648 -S 2.41660763 1.66006642 3.03241224 0.39635278 -8.77687355 -9.10395488 -Sc 0.00000000 2.76677728 2.62457215 10.05205392 20.47581159 25.36451960 -Sc 3.62491145 4.42684378 3.56440397 4.39752727 12.00531514 -27.61817897 -Sc 1.20830382 3.87348822 2.50042076 14.13643384 -30.53130398 -56.67259554 +Lattice="5.59533759 0.07648268 2.4621555 0.53619767 5.70043241 -0.73281116 0.48441748 -0.79184277 7.86925309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.871236801147461 pbc="T T T" +Li 4.88343323 0.71147762 7.49082065 -1.11439300 -0.00823642 1.21446180 +Li 1.65384691 2.48823863 5.38050299 -0.05250163 -0.70344514 0.45456785 +Li 3.84156136 4.72052619 3.19394990 0.95428312 -0.49923983 0.60906273 +S 4.48679447 3.05062741 1.54838517 1.43159473 -2.41040778 1.40233898 +S 5.31247858 4.05007504 6.94115250 -3.46323395 0.77232856 1.12388420 +S 0.36044031 0.76110625 2.68528768 0.14938639 -0.09524865 2.07551360 +S 1.51929870 0.32487157 4.41806459 -0.65095556 1.00745416 0.07691669 +S 3.67720887 3.88870508 5.66048672 2.45497060 0.88227165 0.96853995 +S 3.65251878 1.72156979 2.99560250 4.88867474 -0.01277518 -0.69656253 +Sc 0.88276764 3.35830437 2.35658937 -28.64130402 -0.92431223 45.14865875 +Sc 1.04738831 3.94427265 1.09414327 -17.89207840 42.48538971 -47.86703491 +Sc 1.90666576 2.79355022 1.68682765 41.93555832 -40.49377441 -4.51034641 +4 +Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57050323486328 pbc="T T T" +Sc 0.88008555 3.28776871 0.57842288 0.46409589 -0.46001381 0.45788088 +Li 2.89734600 0.35399888 2.54152898 -0.14805770 -0.37202507 0.72804815 +S 3.07617073 2.39448710 1.72484578 -1.27714705 3.11508346 -2.84143400 +S 0.82879070 1.24318610 2.48637218 0.96110892 -2.28304458 1.65550482 +4 +Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.778457641601562 pbc="T T T" +Sc 0.88463860 3.40734684 0.60942445 -0.00036196 -0.16116562 0.59513503 +Li 2.95663616 0.45454798 2.45364434 -0.00107296 -0.05547681 -0.01867062 +S 2.95658307 2.52008329 1.21533638 0.00018470 -0.14809734 0.04870752 +S 0.88453516 0.89746273 3.05276461 0.00124999 0.36474001 -0.62517172 +4 +Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.778457641601562 pbc="T T T" +Sc 0.88463860 3.40734684 0.60942445 -0.00036196 -0.16116562 0.59513503 +Li 2.95663616 0.45454798 2.45364434 -0.00107296 -0.05547681 -0.01867062 +S 2.95658307 2.52008329 1.21533638 0.00018470 -0.14809734 0.04870752 +S 0.88453516 0.89746273 3.05276461 0.00124999 0.36474001 -0.62517172 +4 +Lattice="3.07910276 -2.1e-07 -1.43422334 0.0 5.72783483 -2.5e-07 0.0 0.0 4.2055354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.387653350830078 pbc="T T T" +Sc 1.58050185 4.49676728 2.83257709 1.41168225 -2.83701253 0.65715134 +Li 2.14331780 1.23038752 2.61764513 0.43246430 1.68656421 -0.32512981 +S 0.08777238 0.25856162 1.90474918 -1.48439384 -1.15891814 -0.12629998 +S 0.00000000 2.86391741 1.68221429 -0.35975286 2.30936646 -0.20572156 +4 +Lattice="3.07910276 -2.1e-07 -1.43422334 0.0 5.72783483 -2.5e-07 0.0 0.0 4.2055354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16864776611328 pbc="T T T" +Sc 1.35281590 4.36060148 3.12739611 0.00475700 -0.00370459 0.02430730 +Li 2.84106890 1.49643200 2.40975124 -0.01390968 0.00063783 0.01885294 +S -0.19130893 0.10494678 1.75039976 0.00354686 -0.75875008 -0.02207337 +S -0.19098387 2.88765358 1.74963859 0.00560588 0.76181668 -0.02108675 +4 +Lattice="3.3464666 0.00073686 -1.41004144 0.00122672 6.7601253 -0.00032568 -0.27978215 -0.00015062 3.59752517" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.383256912231445 pbc="T T T" +Sc 1.20699646 5.14636005 2.59896632 0.00110735 0.00001375 -0.00022089 +Li 2.87181577 1.76672060 1.89332672 -0.00160101 -0.00016733 0.00145911 +S 3.01870888 0.02833797 0.09568819 -0.00020364 0.24339980 -0.00106685 +S 3.02053560 3.50512617 0.09533504 0.00069734 -0.24324623 -0.00017139 +4 +Lattice="4.16732845 -1.8e-07 -1.8e-07 0.0 4.16732845 -1.8e-07 0.0 0.0 4.16732845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.879789352416992 pbc="T T T" +Sc 0.46018666 0.19521898 0.78105926 0.65088451 -0.11636046 -2.30384064 +Li 2.79635515 1.79309955 1.77957265 -0.17534207 4.69740391 -0.64344162 +S 2.79077143 0.11519621 2.43783118 0.13104218 -1.10981655 0.83674288 +S 0.83346569 2.91712996 2.50039724 -0.60658461 -3.47122645 2.11053991 +4 +Lattice="4.16732845 -1.8e-07 -1.8e-07 0.0 4.16732845 -1.8e-07 0.0 0.0 4.16732845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.40569496154785 pbc="T T T" +Sc 0.60028316 0.21783873 0.59549720 -0.07152906 0.00232546 -0.28528076 +Li 2.76521400 2.29638434 1.62839437 0.00443240 0.00128746 -0.02072334 +S 2.80894553 0.21146609 2.63821703 0.19166569 0.01178433 0.19409475 +S 0.70633629 2.29495550 2.63675168 -0.12456895 -0.01539723 0.11190944 +4 +Lattice="4.53028258 -1.173e-05 0.00171353 -7.54e-06 4.53029289 -0.00016193 -0.00120401 1.419e-05 3.27567354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.34389877319336 pbc="T T T" +Sc 0.73734403 0.23188290 0.45959668 0.00017899 -0.00003010 -0.06078994 +Li 3.00218381 2.49705101 1.27322498 -0.00013261 -0.00007627 -0.02916761 +S 3.00168858 0.23191156 2.08255892 0.00024712 0.00017940 0.04495201 +S 0.73666941 2.49709200 2.08163420 -0.00029351 -0.00007307 0.04500532 +4 +Lattice="3.04202444 -3.25180819 -2.07304944 0.0 4.45288325 -2.07304944 0.0 0.0 4.91179226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.839120864868164 pbc="T T T" +Sc 1.30036564 2.03448324 -0.49693133 0.66265345 -1.04246283 0.24732026 +Li 0.72093120 0.16460699 1.93730829 0.52738732 0.28591892 0.49891070 +S 0.37380917 3.73594002 2.63649793 -0.89275861 1.95524073 1.10277915 +S 2.43361955 -1.40614837 -0.97299832 -0.29728219 -1.19869661 -1.84900999 +4 +Lattice="3.04202444 -3.25180819 -2.07304944 0.0 4.45288325 -2.07304944 0.0 0.0 4.91179226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.907508850097656 pbc="T T T" +Sc 1.20717702 1.90357380 -0.43593003 0.00416861 0.46066102 -0.73715144 +Li 1.20632669 0.41022136 1.90318979 -0.00016769 -0.28643778 0.47807181 +S 0.09170949 3.92903833 2.61760611 0.16672693 0.08532114 0.23511419 +S 2.32351235 -1.71395160 -0.98098928 -0.17072809 -0.25954434 0.02396550 +4 +Lattice="1.93330995 -2.39866418 -1.85702222 1.67149147 4.03032415 -0.97635278 1.4861112 -0.13951763 4.21469167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01504898071289 pbc="T T T" +Sc 2.53964765 1.98133545 0.05173136 0.00356434 0.14364295 -0.17359942 +Li 2.45987435 0.27504271 2.18210253 0.00291594 0.05838433 -0.07161105 +S 2.64041933 3.05008155 2.51987577 -0.12283695 -0.24600649 -0.00358711 +S 2.36618364 -0.65272526 -0.46805456 0.11635669 0.04397920 0.24879760 +4 +Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.698628425598145 pbc="T T T" +Li 2.29284027 2.77271774 3.45518437 0.89601594 0.44979468 0.11321513 +S 2.42312426 1.89560079 1.68746744 2.31274080 -2.14822507 -2.15322161 +S 0.37205231 1.12073728 2.11852498 -1.29436815 -4.81263161 7.74395275 +Sc 0.73604195 2.94416785 1.47208408 -1.91438794 6.51105976 -5.70394659 +4 +Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.46322250366211 pbc="T T T" +Li 2.37582904 3.10480305 3.10355904 0.00308338 -0.00654917 -0.00254046 +S 2.37611326 1.73969552 1.26323940 -0.00091750 -1.61262465 0.00046717 +S 0.53630615 0.78621331 3.10329016 -0.00438459 1.60635531 0.00057143 +Sc 0.53581035 3.10251183 1.26317226 0.00221850 0.01281800 0.00150181 +4 +Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.46322250366211 pbc="T T T" +Li 2.37582904 3.10480305 3.10355904 0.00308338 -0.00654917 -0.00254046 +S 2.37611326 1.73969552 1.26323940 -0.00091750 -1.61262465 0.00046717 +S 0.53630615 0.78621331 3.10329016 -0.00438459 1.60635531 0.00057143 +Sc 0.53581035 3.10251183 1.26317226 0.00221850 0.01281800 0.00150181 +4 +Lattice="3.62575243 -1.6e-07 -1.6e-07 0.0 3.62575243 -1.6e-07 0.0 0.0 3.77942614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.775848388671875 pbc="T T T" +Li 0.89795613 1.58166397 2.13902458 -0.69051623 -2.61873507 2.84129667 +S 2.82740765 0.47502921 1.67197981 3.50129366 9.99944592 -2.13575172 +S 2.66268504 2.52149232 2.10157863 5.57495785 -8.73147964 7.00761461 +Sc 1.08772573 3.26317725 1.51177064 -8.38573647 1.35076690 -7.71316004 +4 +Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.076204299926758 pbc="T T T" +Li 0.45520384 2.13550830 2.51119411 -1.98188674 -1.60428333 2.55060911 +S 2.18057277 1.63868343 1.52528667 0.80448037 10.44101715 -8.75036049 +S 0.12683685 0.34948752 1.65267765 -4.35886669 -1.45364738 -6.79066372 +Sc 1.78277201 0.00000006 2.30594541 5.53627396 -7.38308477 12.99041462 +4 +Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.169618606567383 pbc="T T T" +Li 0.24480551 1.92237057 2.56745962 0.00154420 -0.00189691 0.24230248 +S 2.02813635 1.92251019 1.11042319 -0.00804177 -0.00290876 0.19544047 +S 0.24497662 0.13970681 1.11261196 0.00530713 0.00058929 0.13985759 +Sc 2.02746699 0.13909175 3.20460907 0.00119063 0.00421625 -0.57760054 +4 +Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.169618606567383 pbc="T T T" +Li 0.24480551 1.92237057 2.56745962 0.00154420 -0.00189691 0.24230248 +S 2.02813635 1.92251019 1.11042319 -0.00804177 -0.00290876 0.19544047 +S 0.24497662 0.13970681 1.11261196 0.00530713 0.00058929 0.13985759 +Sc 2.02746699 0.13909175 3.20460907 0.00119063 0.00421625 -0.57760054 +16 +Lattice="5.78415712 1.31437126 -0.18542564 0.0 7.00754378 1.31182485 0.0 0.0 8.53853927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.09803009033203 pbc="T T T" +Sc 0.59679811 1.21966301 1.84669761 3.03023577 1.85100925 -0.20842624 +Sc 4.33811784 2.73766439 8.01588134 1.69952846 1.55049801 -0.34749168 +Sc 5.30214405 1.20484033 4.09929613 0.95068312 -1.30372405 0.20767397 +Sc 4.82013091 4.01511931 5.37288687 2.21047115 1.33382368 -0.39065868 +S 0.96402621 4.89075776 8.67063999 -1.12818670 0.47526059 -0.09992918 +S 0.00000000 4.67169588 5.85536445 1.97809970 1.19522071 1.82122898 +S 3.85610477 2.04417150 5.78737993 -2.08538413 -2.21637583 -0.24304217 +S 2.41006549 2.29954064 0.25069553 -3.16599560 -2.34379721 1.13700175 +S 2.41006549 6.38727449 1.72747160 0.70645028 0.76217693 0.23840523 +S 4.82013091 5.76700526 3.56620827 -0.95890349 0.46658599 -1.04399443 +S 0.48201307 4.19726478 2.17286893 0.19431132 -1.58012450 0.15936315 +S 3.37409163 4.85445041 0.65706620 0.22228257 1.72601914 0.07474948 +Li 4.33811784 0.98577845 1.28402068 -1.52890348 -2.07026124 0.24007215 +Li 2.41006549 4.05142659 6.27101128 -1.58852005 -0.01676575 0.46469805 +Li 3.85610477 3.21209541 3.15983758 -1.88599503 0.81252903 -1.72456145 +Li 0.96402621 0.80302384 7.19386382 1.34982562 -0.64207399 -0.28508854 +16 +Lattice="5.78415712 1.31437126 -0.18542564 0.0 7.00754378 1.31182485 0.0 0.0 8.53853927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.09803009033203 pbc="T T T" +Sc 0.59679811 1.21966301 1.84669761 3.03023577 1.85100925 -0.20842624 +Sc 4.33811784 2.73766439 8.01588134 1.69952846 1.55049801 -0.34749168 +Sc 5.30214405 1.20484033 4.09929613 0.95068312 -1.30372405 0.20767397 +Sc 4.82013091 4.01511931 5.37288687 2.21047115 1.33382368 -0.39065868 +S 0.96402621 4.89075776 8.67063999 -1.12818670 0.47526059 -0.09992918 +S 0.00000000 4.67169588 5.85536445 1.97809970 1.19522071 1.82122898 +S 3.85610477 2.04417150 5.78737993 -2.08538413 -2.21637583 -0.24304217 +S 2.41006549 2.29954064 0.25069553 -3.16599560 -2.34379721 1.13700175 +S 2.41006549 6.38727449 1.72747160 0.70645028 0.76217693 0.23840523 +S 4.82013091 5.76700526 3.56620827 -0.95890349 0.46658599 -1.04399443 +S 0.48201307 4.19726478 2.17286893 0.19431132 -1.58012450 0.15936315 +S 3.37409163 4.85445041 0.65706620 0.22228257 1.72601914 0.07474948 +Li 4.33811784 0.98577845 1.28402068 -1.52890348 -2.07026124 0.24007215 +Li 2.41006549 4.05142659 6.27101128 -1.58852005 -0.01676575 0.46469805 +Li 3.85610477 3.21209541 3.15983758 -1.88599503 0.81252903 -1.72456145 +Li 0.96402621 0.80302384 7.19386382 1.34982562 -0.64207399 -0.28508854 +4 +Lattice="3.0520281 -1.3e-07 -1.3e-07 0.0 3.20911435 -1.4e-07 0.0 0.0 4.88785047" Properties=species:S:1:pos:R:3:forces:R:3 energy=5.613134384155273 pbc="T T T" +Li 0.53573137 0.40937874 3.71392751 -0.33973530 0.18432659 4.66557455 +S 2.74374091 2.67631425 2.21385500 -5.27283049 -2.32469702 3.20441461 +S 0.90014676 1.57964148 2.20047611 0.81540060 -1.15290499 2.75245714 +Sc 1.22081124 0.00000004 1.95514023 4.79716825 3.29327202 -10.62244511 +4 +Lattice="4.68343988 -2e-07 -2e-07 0.0 3.07176994 -1.3e-07 0.0 0.0 3.48467511" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.686635971069336 pbc="T T T" +Li 2.16582062 1.46665075 2.04073804 -4.28237915 -0.37872887 1.45899117 +S 0.16259718 3.02812091 1.93656858 26.18252182 3.78863978 10.15237331 +S 3.36442622 2.98020894 1.63250660 -25.95197105 5.54622746 -2.05960488 +Sc 4.21509589 1.53588516 1.39387029 4.05183077 -8.95613766 -9.55175686 +4 +Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.770459175109863 pbc="T T T" +Li 2.13808849 1.16970764 -1.37946721 -3.05602455 -4.23971033 -1.17499602 +S 0.03407033 0.18874659 1.98171523 4.68350983 -0.90037894 6.63761091 +S 1.24232903 2.75527216 2.35777213 -8.92910767 1.84240723 1.25011754 +Sc 3.06985074 -0.63289617 -1.02141231 7.30162287 3.29768133 -6.71273232 +4 +Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.330577850341797 pbc="T T T" +Li 1.98953418 1.22127012 -1.40390478 0.21199574 -0.37027687 0.00176548 +S 0.37590387 0.06129169 2.01580979 -0.67563033 1.15435290 0.00282361 +S 0.98536424 2.92577154 2.72908820 0.28752029 -0.48971924 -0.00125263 +Sc 3.13353626 -0.72750319 -1.40238537 0.17611459 -0.29435694 -0.00333644 +4 +Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.330577850341797 pbc="T T T" +Li 1.98953418 1.22127012 -1.40390478 0.21199574 -0.37027687 0.00176548 +S 0.37590387 0.06129169 2.01580979 -0.67563033 1.15435290 0.00282361 +S 0.98536424 2.92577154 2.72908820 0.28752029 -0.48971924 -0.00125263 +Sc 3.13353626 -0.72750319 -1.40238537 0.17611459 -0.29435694 -0.00333644 +16 +Lattice="6.01205598 -3.47106261 -3e-07 0.0 6.94212451 -3e-07 0.0 0.0 8.37403585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.96121215820312 pbc="T T T" +Sc 2.90566513 4.69008783 0.71939508 -2.56066537 0.73115849 1.31436229 +Sc 2.00401864 5.20659330 6.28052651 -1.62739432 4.57711649 -0.41638091 +Sc 5.01004663 -1.73553139 2.79134496 -2.95278192 0.39309430 -0.62157947 +Sc 0.50100464 3.76031740 4.18701773 -2.20217085 2.02446365 0.99481237 +S 1.00200935 -0.57851045 -0.00000005 2.19990921 -0.62936836 -0.46563107 +S 5.51105134 1.44627563 6.28052641 0.38623112 -0.40689191 -0.85122102 +S 5.01004663 -2.89255216 0.69783604 2.08199430 -0.30915067 2.01470661 +S 0.00000000 1.73553113 5.58269052 -0.10728654 0.01326385 -0.73976344 +S 4.00803734 -2.31404175 6.97836298 0.42353696 -1.16830325 -0.57076192 +S 3.00602799 0.57851018 6.28052664 -0.37656617 -0.22045475 0.08147559 +S 1.00200935 1.73553103 3.48918148 5.26931334 -3.01086235 -1.10971344 +S 1.00200935 5.20659329 2.09350866 -0.77398592 -0.68745071 2.03001046 +Li 0.00000000 6.36361416 4.18701765 -0.07838424 0.90433955 0.41113737 +Li 4.50904199 -0.28925548 -0.00000032 0.59938723 1.13633740 -1.10901248 +Li 3.00602799 4.04957243 4.18701753 1.13377917 -0.69323647 -0.44789174 +Li 1.50301400 3.18180696 7.67619931 -1.41491628 -2.65405369 -0.51454908 +16 +Lattice="6.01205598 -3.47106261 -3e-07 0.0 6.94212451 -3e-07 0.0 0.0 8.37403585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.96121215820312 pbc="T T T" +Sc 2.90566513 4.69008783 0.71939508 -2.56066537 0.73115849 1.31436229 +Sc 2.00401864 5.20659330 6.28052651 -1.62739432 4.57711649 -0.41638091 +Sc 5.01004663 -1.73553139 2.79134496 -2.95278192 0.39309430 -0.62157947 +Sc 0.50100464 3.76031740 4.18701773 -2.20217085 2.02446365 0.99481237 +S 1.00200935 -0.57851045 -0.00000005 2.19990921 -0.62936836 -0.46563107 +S 5.51105134 1.44627563 6.28052641 0.38623112 -0.40689191 -0.85122102 +S 5.01004663 -2.89255216 0.69783604 2.08199430 -0.30915067 2.01470661 +S 0.00000000 1.73553113 5.58269052 -0.10728654 0.01326385 -0.73976344 +S 4.00803734 -2.31404175 6.97836298 0.42353696 -1.16830325 -0.57076192 +S 3.00602799 0.57851018 6.28052664 -0.37656617 -0.22045475 0.08147559 +S 1.00200935 1.73553103 3.48918148 5.26931334 -3.01086235 -1.10971344 +S 1.00200935 5.20659329 2.09350866 -0.77398592 -0.68745071 2.03001046 +Li 0.00000000 6.36361416 4.18701765 -0.07838424 0.90433955 0.41113737 +Li 4.50904199 -0.28925548 -0.00000032 0.59938723 1.13633740 -1.10901248 +Li 3.00602799 4.04957243 4.18701753 1.13377917 -0.69323647 -0.44789174 +Li 1.50301400 3.18180696 7.67619931 -1.41491628 -2.65405369 -0.51454908 +4 +Lattice="4.80329638 -1.9256323 1.40111669 0.0 4.43422629 0.13266997 0.0 0.0 3.66587113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.81023597717285 pbc="T T T" +Sc 0.22784115 1.76460726 1.07765722 0.15664251 -6.86952591 -0.42759925 +Li 3.31737546 1.57460627 2.17861371 -1.04534483 -0.15009892 0.21883503 +S 1.16459533 3.32583724 1.84405585 0.93142152 6.10661554 2.97895479 +S 3.36230747 -0.86917055 1.28103382 -0.04272036 0.91300875 -2.77019095 +4 +Lattice="4.80329638 -1.9256323 1.40111669 0.0 4.43422629 0.13266997 0.0 0.0 3.66587113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.467674255371094 pbc="T T T" +Sc 0.45068038 1.30546211 1.03801474 0.10804324 -0.05943956 0.00415359 +Li 3.34270766 1.67468098 2.35101718 -0.20892075 -0.08240825 -0.00361999 +S 0.77817849 3.45720939 2.27155955 -0.32990757 -0.02389365 -0.02293309 +S 3.50055282 -0.64147220 0.72076911 0.43078515 0.16574141 0.02239937 +4 +Lattice="6.09853425 -1.01148272 1.48813007 0.55749779 3.58394198 0.06459057 0.08374249 -0.07406104 3.34730411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.02163314819336 pbc="T T T" +Sc 0.58606000 0.84891559 0.72983802 0.20346417 -0.03649350 -0.00854209 +Li 4.24535715 2.05543685 2.32804237 0.07881273 -0.01440254 -0.00195292 +S 1.85203172 2.45575072 2.40688992 0.11290550 -0.01600669 -0.00016347 +S 4.87047647 0.09016141 3.94501160 -0.39518234 0.06690275 0.01065844 +4 +Lattice="2.87083139 -1.19431185 -0.94825009 0.0 5.31037632 0.40855984 0.0 0.0 4.32651894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.505242347717285 pbc="T T T" +Sc 2.52994525 2.47314807 2.08601006 -2.10640192 -7.43368435 6.77748966 +Li 0.51540713 1.49963129 2.27762795 -0.14185381 -0.77882254 -0.81660783 +S 1.98304745 -0.75471718 2.27575945 0.94138956 2.38652515 5.83052635 +S 0.28708314 4.89876988 1.76048454 1.30686629 5.82598114 -11.79140568 +4 +Lattice="2.87083139 -1.19431185 -0.94825009 0.0 5.31037632 0.40855984 0.0 0.0 4.32651894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.54560089111328 pbc="T T T" +Sc 2.52940063 2.37517256 2.32808803 0.38448471 1.28539586 0.08078012 +Li 0.61321191 1.03729156 2.73795358 -0.23390442 0.21088159 0.40752876 +S 1.63717399 -0.74775256 2.29186261 -0.31810591 -0.59382045 -0.59907269 +S 0.53569648 5.45212048 1.04197778 0.16752577 -0.90245718 0.11076401 +4 +Lattice="3.51790846 -1.26008522 -1.18609593 0.24620962 6.39586982 0.35211119 -0.41682684 -0.09912521 4.35693084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.738922119140625 pbc="T T T" +Sc 3.35214937 3.24810473 2.37383917 0.14048308 -0.09468039 0.19307067 +Li 0.55157224 1.18546077 2.68680566 0.11482212 0.01510490 -0.04644357 +S 1.95372228 5.30734737 2.43129130 0.63593680 -0.17928699 0.41033927 +S 0.23312616 0.15084377 0.42357599 -0.89124191 0.25886244 -0.55696625 +4 +Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.010327339172363 pbc="T T T" +Sc 2.17276074 0.64698559 1.91112581 -3.62757444 4.20374823 -5.71118164 +Li 0.18018742 3.40779134 2.27688475 0.84497666 -0.59716386 -0.93790323 +S 4.45846535 1.63278155 2.54889769 3.62588835 -3.08549118 1.60078502 +S 2.79543744 2.49919697 2.52145434 -0.84329176 -0.52109253 5.04829979 +4 +Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.972585678100586 pbc="T T T" +Sc 2.11896324 1.15379676 1.40661106 0.04735729 0.00207422 -1.26132190 +Li -0.11553417 2.93926496 1.72803365 -0.01443702 0.00089856 -0.21255425 +S 4.96836027 1.15451880 3.08638198 0.29105300 -0.00540152 0.67451274 +S 2.63506166 2.93917494 3.03733594 -0.32397324 0.00242858 0.79936343 +4 +Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.972585678100586 pbc="T T T" +Sc 2.11896324 1.15379676 1.40661106 0.04735729 0.00207422 -1.26132190 +Li -0.11553417 2.93926496 1.72803365 -0.01443702 0.00089856 -0.21255425 +S 4.96836027 1.15451880 3.08638198 0.29105300 -0.00540152 0.67451274 +S 2.63506166 2.93917494 3.03733594 -0.32397324 0.00242858 0.79936343 +4 +Lattice="2.83787756 -1.6384496 -1.4e-07 0.0 3.27689886 -1.4e-07 0.0 0.0 7.33158524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.840093612670898 pbc="T T T" +Sc 2.18579661 -1.08745552 6.21947580 -0.67096984 -1.48828483 9.17304897 +Li 0.79852744 1.84189021 3.69220569 -1.46959817 5.03015995 -3.43551993 +S 2.38102079 -0.82276884 4.31922427 1.76250887 -2.76848745 0.82830882 +S 1.70272654 0.32768998 2.93263447 0.37805852 -0.77338862 -6.56583786 +4 +Lattice="2.83787756 -1.6384496 -1.4e-07 0.0 3.27689886 -1.4e-07 0.0 0.0 7.33158524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.222232818603516 pbc="T T T" +Sc 2.93959719 -1.96782133 6.98802629 -0.13320905 0.23727629 0.11096414 +Li 0.46526424 2.32240085 3.35737550 0.02354544 -0.04109953 -0.05793279 +S 2.01004663 -0.35387261 5.36126652 0.01268232 -0.03492266 -0.75260711 +S 1.65316332 0.25864892 1.45687178 0.09698111 -0.16125405 0.69957572 +4 +Lattice="3.17929029 -1.91279105 -0.16931829 -0.06657093 3.70977605 0.1688986 -0.18393612 0.31774943 6.74490769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.885757446289062 pbc="T T T" +Sc -0.11810711 3.63166076 6.57638184 -0.04300971 0.07458042 -0.19351836 +Li 0.25269928 2.99113514 3.19653629 -0.00084810 0.00015735 0.00820518 +S 2.06923076 -0.15765312 4.86499380 -0.04051375 0.07156566 0.03153673 +S 1.94994395 0.05069145 1.29240101 0.08437151 -0.14630346 0.15377633 +4 +Lattice="3.54237044 -1.5e-07 -1.5e-07 0.0 3.09455266 -1.4e-07 0.0 0.0 4.44896769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.128259658813477 pbc="T T T" +Li 3.03135478 2.77528899 3.60432296 1.67995524 -0.82955444 6.31706095 +S 0.11155835 0.64704880 2.17228759 -6.17469788 3.43745303 3.48476458 +S 0.29197478 2.28470723 1.69139957 -2.95549488 -3.33246851 -16.54891968 +Sc 1.77118522 1.54727641 2.66938078 7.45023870 0.72457308 6.74709272 +4 +Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.205833435058594 pbc="T T T" +Li 2.34250034 2.15219685 -0.31167341 -1.33278668 -0.18370099 -2.06866550 +S 2.34978167 0.56618497 2.13352937 3.88157415 -0.57266212 2.44088125 +S 2.35791808 2.43740511 1.41552211 -0.61471903 1.25388014 -0.02655485 +Sc 0.33305415 0.00000002 2.03991756 -1.93406832 -0.49751651 -0.34566149 +4 +Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.436050415039062 pbc="T T T" +Li 2.79762134 2.02909628 -0.36090291 -0.23464632 0.00914469 0.22901389 +S 2.05254150 0.61620306 2.17156444 -0.82190752 -1.19681191 1.01090705 +S 2.53708856 2.50524249 1.52280658 0.62260306 1.28806949 -1.93070173 +Sc -0.00399715 0.00524511 1.94382756 0.43395025 -0.10040075 0.69078225 +4 +Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.436050415039062 pbc="T T T" +Li 2.79762134 2.02909628 -0.36090291 -0.23464632 0.00914469 0.22901389 +S 2.05254150 0.61620306 2.17156444 -0.82190752 -1.19681191 1.01090705 +S 2.53708856 2.50524249 1.52280658 0.62260306 1.28806949 -1.93070173 +Sc -0.00399715 0.00524511 1.94382756 0.43395025 -0.10040075 0.69078225 +4 +Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.185734748840332 pbc="T T T" +Li 4.10137890 0.74914205 3.85335869 -1.63244486 -0.62725013 -1.79443705 +S 3.27998808 2.54255304 2.04075725 -1.98714137 -2.31307220 1.30827117 +S 2.25612862 0.85784621 2.28127872 0.79410982 0.56649393 5.30966663 +Sc 0.41492476 0.93897238 1.64158429 2.82547545 2.37382650 -4.82349920 +4 +Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.615438461303711 pbc="T T T" +Li 4.31139846 0.88165571 3.99376899 -0.83549595 0.00400725 0.00709590 +S 3.20402772 2.44560287 1.94059518 -3.14740682 -0.00234346 -0.01136889 +S 2.22818285 0.88086988 1.94044188 0.56365871 -0.00044975 -0.00574375 +Sc 0.30881132 0.88038523 1.94217289 3.41924524 -0.00121561 0.01001719 +4 +Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.615438461303711 pbc="T T T" +Li 4.31139846 0.88165571 3.99376899 -0.83549595 0.00400725 0.00709590 +S 3.20402772 2.44560287 1.94059518 -3.14740682 -0.00234346 -0.01136889 +S 2.22818285 0.88086988 1.94044188 0.56365871 -0.00044975 -0.00574375 +Sc 0.30881132 0.88038523 1.94217289 3.41924524 -0.00121561 0.01001719 +16 +Lattice="5.92925006 -2.6e-07 -2.6e-07 0.0 6.51557164 -2.8e-07 0.0 0.0 8.30375388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.37760162353516 pbc="T T T" +Sc 2.98675714 3.99854539 5.43151899 -1.05301487 -2.42559886 -1.05620956 +Sc 0.98820836 2.17185715 4.15187680 -1.43643892 -1.18426418 2.52755976 +Sc 4.44693754 5.42964282 7.61177399 -1.44256687 1.61052215 -1.01163387 +Sc 4.44693754 5.97260716 2.07593802 -0.03428415 1.72808027 2.14483190 +S 0.49410415 -0.00000002 -0.00000002 -1.10258722 -1.11248732 0.57698584 +S 2.47052088 4.88667862 1.38395869 0.74291682 0.87641877 0.89723521 +S 1.48231252 2.17185713 2.07593831 1.26627183 0.24811763 -2.13447285 +S 1.48231252 2.71482147 6.91979469 -0.52720749 0.71911371 -0.28067058 +S 0.00000000 1.08592863 6.22781536 -0.81208599 -0.62944520 -0.14823699 +S 4.94104170 1.62889269 2.76791765 -1.22766495 1.17195106 0.24778166 +S 4.44693754 5.42964282 4.84385597 2.40671659 1.98452914 -1.47438228 +S 3.45872918 3.25778567 7.61177413 1.46671832 -1.73573387 0.70790601 +Li 5.43514591 3.80074986 1.38395861 1.10615015 -2.46966100 -0.03248172 +Li 2.47052088 0.54296417 6.22781528 0.07476876 0.15740073 -0.00764051 +Li 0.98820836 4.88667869 3.45989722 0.09022915 0.90058613 -0.69750828 +Li 0.49410415 4.88667871 6.22781518 0.48207870 0.16047031 -0.25906396 +16 +Lattice="5.92925006 -2.6e-07 -2.6e-07 0.0 6.51557164 -2.8e-07 0.0 0.0 8.30375388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.37760162353516 pbc="T T T" +Sc 2.98675714 3.99854539 5.43151899 -1.05301487 -2.42559886 -1.05620956 +Sc 0.98820836 2.17185715 4.15187680 -1.43643892 -1.18426418 2.52755976 +Sc 4.44693754 5.42964282 7.61177399 -1.44256687 1.61052215 -1.01163387 +Sc 4.44693754 5.97260716 2.07593802 -0.03428415 1.72808027 2.14483190 +S 0.49410415 -0.00000002 -0.00000002 -1.10258722 -1.11248732 0.57698584 +S 2.47052088 4.88667862 1.38395869 0.74291682 0.87641877 0.89723521 +S 1.48231252 2.17185713 2.07593831 1.26627183 0.24811763 -2.13447285 +S 1.48231252 2.71482147 6.91979469 -0.52720749 0.71911371 -0.28067058 +S 0.00000000 1.08592863 6.22781536 -0.81208599 -0.62944520 -0.14823699 +S 4.94104170 1.62889269 2.76791765 -1.22766495 1.17195106 0.24778166 +S 4.44693754 5.42964282 4.84385597 2.40671659 1.98452914 -1.47438228 +S 3.45872918 3.25778567 7.61177413 1.46671832 -1.73573387 0.70790601 +Li 5.43514591 3.80074986 1.38395861 1.10615015 -2.46966100 -0.03248172 +Li 2.47052088 0.54296417 6.22781528 0.07476876 0.15740073 -0.00764051 +Li 0.98820836 4.88667869 3.45989722 0.09022915 0.90058613 -0.69750828 +Li 0.49410415 4.88667871 6.22781518 0.48207870 0.16047031 -0.25906396 +4 +Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.067005157470703 pbc="T T T" +Li 0.58223348 0.52878968 3.70303836 1.98511016 -1.17075229 -1.34437633 +S 1.62589826 1.60649371 1.79022581 6.56565666 -9.08537483 1.81153929 +S 0.79058677 3.04883773 1.85162501 -3.26418138 7.92750025 2.34449387 +Sc 2.91138218 -0.56029561 1.53466574 -5.28658772 2.32862973 -2.81165600 +4 +Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.609771728515625 pbc="T T T" +Li 1.07210850 0.45659668 3.73320801 0.00893713 -0.00624964 -0.85695100 +S 1.65395774 1.45983410 2.05210733 -0.63131464 -1.07421291 -0.29419428 +S 0.49361485 3.18583354 2.05260254 0.61864865 1.07755351 -0.29723620 +Sc 2.69041963 -0.47843880 1.04163701 0.00372890 0.00290927 1.44838214 +4 +Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.609771728515625 pbc="T T T" +Li 1.07210850 0.45659668 3.73320801 0.00893713 -0.00624964 -0.85695100 +S 1.65395774 1.45983410 2.05210733 -0.63131464 -1.07421291 -0.29419428 +S 0.49361485 3.18583354 2.05260254 0.61864865 1.07755351 -0.29723620 +Sc 2.69041963 -0.47843880 1.04163701 0.00372890 0.00290927 1.44838214 +4 +Lattice="3.92520219 -1.7e-07 -1.7e-07 0.0 3.92520219 -1.7e-07 0.0 0.0 4.38873205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67108154296875 pbc="T T T" +Sc 1.01807019 2.21615345 4.34974553 -1.66373920 -0.76102757 -3.73909831 +Li 2.81799077 0.57122235 1.87336642 1.15906072 -2.40906167 -0.67973328 +S 1.84878574 2.20264271 1.93231685 2.30845451 2.17541575 2.20692849 +S 0.78504044 0.00000004 2.63323928 -1.80377555 0.99467331 2.21190262 +4 +Lattice="3.92520219 -1.7e-07 -1.7e-07 0.0 3.92520219 -1.7e-07 0.0 0.0 4.38873205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.78302001953125 pbc="T T T" +Sc 0.94696076 2.23065276 4.23094001 -0.29267225 -0.01087072 -0.10722554 +Li 2.81335483 0.26438564 1.68670756 -0.20324117 0.00386099 -0.20466097 +S 2.63801346 2.22711286 1.40729627 0.68570465 0.00511713 0.30196980 +S 0.07155805 0.26786730 3.46372425 -0.18979113 0.00189274 0.00991653 +4 +Lattice="3.58870617 0.00088014 -0.40103449 0.00072101 4.37630305 -0.00017355 -0.7099145 -0.0005482 5.27205509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.266355514526367 pbc="T T T" +Sc 0.08101287 2.48390038 4.94581707 0.14279974 0.00143245 -0.19142771 +Li 2.23769869 0.29780954 1.75501499 -0.05138973 -0.00019742 -0.20636798 +S 2.75054312 2.48589860 1.18567506 0.14120726 -0.00158970 0.21548179 +S -0.89825366 0.29598752 4.41236065 -0.23261717 0.00035468 0.18231384 +4 +Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.861587524414062 pbc="T T T" +Sc 3.61047462 2.60081644 0.86382595 -2.72400475 -1.01433587 -0.97142327 +Li 0.49227469 3.34997607 1.42548054 2.73011398 1.08435059 0.60699165 +S 4.15345468 0.39769306 1.76353916 -0.03861541 -1.10226572 0.42880923 +S 1.53760739 1.00161836 1.18354741 0.03250634 1.03225100 -0.06437767 +4 +Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.9528865814209 pbc="T T T" +Sc 3.09088725 3.08897357 1.30497281 -0.00036887 0.00363555 0.00830209 +Li 0.52884028 3.08917069 1.30691973 -0.00152152 -0.00190712 -0.00191439 +S 4.38995981 0.58610872 1.74952529 -0.45955670 -0.00070815 -0.41186047 +S 1.78412409 0.58585096 0.87497522 0.46144712 -0.00102016 0.40547231 +4 +Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.9528865814209 pbc="T T T" +Sc 3.09088725 3.08897357 1.30497281 -0.00036887 0.00363555 0.00830209 +Li 0.52884028 3.08917069 1.30691973 -0.00152152 -0.00190712 -0.00191439 +S 4.38995981 0.58610872 1.74952529 -0.45955670 -0.00070815 -0.41186047 +S 1.78412409 0.58585096 0.87497522 0.46144712 -0.00102016 0.40547231 +4 +Lattice="4.47607915 -2e-07 -2e-07 0.0 4.96937582 -2.2e-07 0.0 0.0 3.03125912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.48400592803955 pbc="T T T" +Sc 2.08903184 0.60845634 2.05687394 -0.25013211 9.18859196 3.37366128 +Li 4.44937755 1.16163940 1.82164956 -1.01109970 0.85608280 -0.38548672 +S 2.26817366 3.78702823 1.54469885 1.21596980 -10.46683502 -3.04952955 +S 0.00000000 3.47856307 1.21250380 0.04526162 0.42216352 0.06135386 +4 +Lattice="4.47607915 -2e-07 -2e-07 0.0 4.96937582 -2.2e-07 0.0 0.0 3.03125912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.117626190185547 pbc="T T T" +Sc 2.19993941 1.01634112 1.96820456 0.00301892 -0.11948338 0.09599924 +Li 4.44034930 1.22505107 1.82975993 -0.01274700 0.04565665 0.04336032 +S 2.21700267 3.49680824 1.92405964 0.03444127 0.10426623 -0.31041282 +S -0.05070834 3.29748667 0.91370199 -0.02471344 -0.03043949 0.17105317 +4 +Lattice="7.46776644 -0.00983012 -0.00056964 0.00621353 4.69125628 -0.03376327 0.00030879 0.01909606 2.65957044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46677017211914 pbc="T T T" +Sc 3.67462535 0.96610738 1.71964741 -0.00001790 0.00038975 0.02140927 +Li 7.40855199 0.96663593 1.85380662 -0.00002710 -0.01211722 -0.02850196 +S 3.67773459 3.31170894 1.69830085 0.00001879 -0.00016915 -0.01825213 +S 7.41148748 3.29817015 0.48722738 0.00002620 0.01189683 0.02534479 +4 +Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.154573440551758 pbc="T T T" +Sc 4.14017166 1.60168052 1.37873570 -1.72209764 10.11584949 -8.59737206 +Li 2.17345119 3.60863707 2.28955098 -6.02812386 -2.43823242 1.23796535 +S 3.90128061 3.71798300 2.00251246 3.77807045 -9.91388321 4.73079681 +S 1.38623456 1.54845120 2.39180007 3.97215104 2.23626471 2.62860918 +4 +Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.139820098876953 pbc="T T T" +Sc 3.97508406 1.65333202 0.91205981 0.06727077 -0.00941482 -0.92795044 +Li 1.94423879 3.58527885 2.39173415 -0.31282455 0.00498638 0.14659989 +S 4.08524701 3.58822426 2.32526466 0.09921342 0.00035940 1.25569320 +S 1.59656820 1.64991666 2.43354064 0.14634034 0.00406895 -0.47434276 +4 +Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.139820098876953 pbc="T T T" +Sc 3.97508406 1.65333202 0.91205981 0.06727077 -0.00941482 -0.92795044 +Li 1.94423879 3.58527885 2.39173415 -0.31282455 0.00498638 0.14659989 +S 4.08524701 3.58822426 2.32526466 0.09921342 0.00035940 1.25569320 +S 1.59656820 1.64991666 2.43354064 0.14634034 0.00406895 -0.47434276 +4 +Lattice="3.76442718 -1.6e-07 -1.6e-07 0.0 3.76442718 -1.6e-07 0.0 0.0 5.11257252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.230585098266602 pbc="T T T" +Sc 3.60768983 0.74509055 1.41008167 -2.18702292 -4.84583521 -13.38498688 +Li 0.95079609 2.27404095 3.02199956 4.97692966 2.69054985 2.21134424 +S 3.06229823 1.71864262 2.96456761 -6.13681698 6.84980631 9.17356873 +S 1.50577087 0.37644277 2.55628633 3.34690642 -4.69451952 2.00007558 +4 +Lattice="3.76442718 -1.6e-07 -1.6e-07 0.0 3.76442718 -1.6e-07 0.0 0.0 5.11257252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.2321834564209 pbc="T T T" +Sc 3.21974389 4.47456824 0.57161417 -0.00443625 0.26498115 0.01522213 +Li 1.34345577 2.42288835 3.12673472 0.01101210 1.48478460 -0.00099819 +S 3.22475988 1.46377042 3.12854039 -0.02745372 1.52557135 0.01606922 +S 1.33859552 0.51741703 3.12604568 0.02087777 -3.27533722 -0.03029319 +4 +Lattice="5.68506974 0.00343603 -0.00638043 0.00474886 4.42167189 0.00159166 0.00509094 0.00363237 4.68356551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.320711135864258 pbc="T T T" +Sc 4.86820164 0.95178487 0.51903970 -0.00093888 -0.00056792 -0.00061570 +Li 2.03212069 3.16399634 2.86073398 0.00390359 -0.00087737 -0.00926842 +S 4.87095606 0.95373524 2.86076133 -0.00001184 0.00256827 0.00063064 +S 2.02808459 0.95301192 2.86392194 -0.00295294 -0.00112299 0.00925348 +4 +Lattice="2.83964351 -2.1e-07 -1.59825681 0.0 6.28440078 -2.7e-07 0.0 0.0 3.86055519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48578643798828 pbc="T T T" +Sc 2.20802984 3.87894202 1.67724107 7.67826223 4.75149012 5.49543619 +Li 0.93353834 0.93694212 1.74876623 0.34502792 -3.84778953 0.18303102 +S 0.61276713 2.78817799 1.58849227 -8.12066269 -7.47167826 -2.39118218 +S 0.00000000 5.02752062 1.54422228 0.09737235 6.56797647 -3.28728437 +4 +Lattice="2.83964351 -2.1e-07 -1.59825681 0.0 6.28440078 -2.7e-07 0.0 0.0 3.86055519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.675853729248047 pbc="T T T" +Sc 1.99268792 3.94800993 1.76308309 0.01793098 0.01934993 0.25677466 +Li 2.01122712 0.81430887 1.75900051 -0.01520786 -0.02783180 0.05710436 +S 0.14396822 2.39564530 1.56364736 -0.28118658 -0.16130155 -0.15574338 +S -0.39354793 5.47361872 1.47299083 0.27846342 0.16978338 -0.15813568 +4 +Lattice="3.21927918 0.24993573 -1.63197922 0.53785401 6.76368743 0.02511855 -0.20110584 0.00322669 3.61238053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.06279182434082 pbc="T T T" +Sc 2.38463748 4.43599075 1.56646707 0.05823635 0.00322888 0.00390284 +Li 1.90093362 0.85228626 1.54100325 0.00134278 0.01139718 0.00021005 +S 0.44415058 2.77753706 1.45957093 -0.07075799 -0.15373695 -0.00459543 +S 3.37516047 6.11675792 -0.19185916 0.01117885 0.13911067 0.00048250 +4 +Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.128905296325684 pbc="T T T" +Li 1.09729141 3.15410890 1.14240962 0.77280450 -4.01727438 -4.77689743 +S 1.94231681 0.56550200 2.27099704 -6.40220785 4.68586254 8.30565548 +S 3.02548672 2.99920678 2.13706341 1.47251821 -5.59072447 3.82857823 +Sc 0.00000000 1.12748903 1.50331876 4.15688372 4.92213583 -7.35733652 +4 +Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7415771484375 pbc="T T T" +Li 1.51650686 2.90110835 0.83102665 -0.00013766 0.00172163 -0.00790901 +S 1.51605628 1.02203191 2.70027406 0.00108093 -0.00501870 0.01663174 +S 3.39516151 2.90098048 2.70080573 -0.00152848 0.00570970 -0.00161047 +Sc -0.36262975 1.02218600 0.82168240 0.00058533 -0.00241290 -0.00711223 +4 +Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7415771484375 pbc="T T T" +Li 1.51650686 2.90110835 0.83102665 -0.00013766 0.00172163 -0.00790901 +S 1.51605628 1.02203191 2.70027406 0.00108093 -0.00501870 0.01663174 +S 3.39516151 2.90098048 2.70080573 -0.00152848 0.00570970 -0.00161047 +Sc -0.36262975 1.02218600 0.82168240 0.00058533 -0.00241290 -0.00711223 +16 +Lattice="8.32019182 -4.1e-07 -1.05340039 0.0 7.50968645 -3.3e-07 0.0 0.0 5.18624548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.54387664794922 pbc="T T T" +Sc 3.98443761 5.67208167 1.59474762 0.30317360 -1.24475420 -0.89174587 +Sc 4.16009591 0.62580697 -0.09451312 0.37184232 1.56438613 0.17353928 +Sc 6.24014387 3.75484292 1.80307228 -0.18499249 0.59219557 -0.17586356 +Sc 1.38669866 4.38065034 1.98536871 1.23591590 -5.72056484 -4.02887297 +S 0.00000000 2.50322879 2.59312263 1.24536109 0.57610267 0.58805770 +S 7.62684253 -0.00000038 2.92406708 -11.06400585 -0.30566120 -14.86276722 +S 0.00000000 6.88387927 1.29656107 -0.76878440 -6.05547237 9.69915199 +S 6.24014387 1.87742131 0.50651100 -1.41373682 -1.72397363 -1.85672641 +S 3.46674662 3.12903588 1.28983151 0.76222193 -0.28508073 -0.00635149 +S 2.08004795 0.62580708 4.05852109 0.85395563 1.28271341 0.56696516 +S 0.00000000 5.63226484 3.02530960 -6.07535362 0.38015693 4.71458817 +S 2.08004795 6.25807191 2.76195947 4.27917480 3.22293925 1.49561310 +Li 4.16009591 0.62580697 2.49860962 -0.10207351 1.49669981 0.34326690 +Li 0.00000000 3.75484323 4.75405821 0.18200651 -0.45816913 0.23868549 +Li 5.54679457 5.63226456 4.05179120 0.90591377 0.21458121 0.53006256 +Li 0.00000000 0.00000000 0.00000000 9.46938229 6.46390009 3.47239757 +16 +Lattice="8.32019182 -4.1e-07 -1.05340039 0.0 7.50968645 -3.3e-07 0.0 0.0 5.18624548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.54387664794922 pbc="T T T" +Sc 3.98443761 5.67208167 1.59474762 0.30317360 -1.24475420 -0.89174587 +Sc 4.16009591 0.62580697 -0.09451312 0.37184232 1.56438613 0.17353928 +Sc 6.24014387 3.75484292 1.80307228 -0.18499249 0.59219557 -0.17586356 +Sc 1.38669866 4.38065034 1.98536871 1.23591590 -5.72056484 -4.02887297 +S 0.00000000 2.50322879 2.59312263 1.24536109 0.57610267 0.58805770 +S 7.62684253 -0.00000038 2.92406708 -11.06400585 -0.30566120 -14.86276722 +S 0.00000000 6.88387927 1.29656107 -0.76878440 -6.05547237 9.69915199 +S 6.24014387 1.87742131 0.50651100 -1.41373682 -1.72397363 -1.85672641 +S 3.46674662 3.12903588 1.28983151 0.76222193 -0.28508073 -0.00635149 +S 2.08004795 0.62580708 4.05852109 0.85395563 1.28271341 0.56696516 +S 0.00000000 5.63226484 3.02530960 -6.07535362 0.38015693 4.71458817 +S 2.08004795 6.25807191 2.76195947 4.27917480 3.22293925 1.49561310 +Li 4.16009591 0.62580697 2.49860962 -0.10207351 1.49669981 0.34326690 +Li 0.00000000 3.75484323 4.75405821 0.18200651 -0.45816913 0.23868549 +Li 5.54679457 5.63226456 4.05179120 0.90591377 0.21458121 0.53006256 +Li 0.00000000 0.00000000 0.00000000 9.46938229 6.46390009 3.47239757 +4 +Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.217496871948242 pbc="T T T" +Li 0.69582327 -0.06605210 0.44780269 -1.62174642 -2.82566261 1.35469735 +S 0.21420484 1.57533107 1.61666050 8.37675095 -6.98658514 -7.84678459 +S 2.15170239 3.10148904 1.44098283 -1.16880989 -0.35737947 -1.52833462 +Sc 2.31066236 0.62164869 3.60776596 -5.58619308 10.16962719 8.02042103 +4 +Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.883522033691406 pbc="T T T" +Li 0.81461616 -0.63604330 0.74679830 0.29602104 0.24668822 0.19430961 +S 0.40153561 1.13755438 1.65776078 -0.06173664 0.05547678 -0.52121705 +S 1.83862044 3.28418164 1.38352014 -0.36366487 -0.38967878 0.39543700 +Sc 2.31762066 1.44672391 3.32513275 0.12938063 0.08751409 -0.06852964 +4 +Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.883522033691406 pbc="T T T" +Li 0.81461616 -0.63604330 0.74679830 0.29602104 0.24668822 0.19430961 +S 0.40153561 1.13755438 1.65776078 -0.06173664 0.05547678 -0.52121705 +S 1.83862044 3.28418164 1.38352014 -0.36366487 -0.38967878 0.39543700 +Sc 2.31762066 1.44672391 3.32513275 0.12938063 0.08751409 -0.06852964 +4 +Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.943639755249023 pbc="T T T" +Li 1.67068291 0.29722714 1.81823926 5.09414959 0.48591229 -1.68514323 +S 0.00080657 3.52333582 2.08599116 -3.41888857 8.73712349 6.32450581 +S 2.30003980 2.13344373 2.24562405 -7.72472095 -1.58415556 7.25291014 +Sc 0.36349887 1.81749438 1.45399557 6.04945755 -7.63887787 -11.89227009 +4 +Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.77320098876953 pbc="T T T" +Li 1.99134976 0.12705396 1.00879822 0.00619680 -0.00736655 -0.02790212 +S 0.17665536 3.75981935 2.80376844 -0.01195662 -0.02537699 0.03243696 +S 1.99269166 1.94045365 2.80649690 0.01863133 0.01859113 -0.00324807 +Sc 0.17433141 1.94417411 0.98478651 -0.01287148 0.01415239 -0.00128675 +4 +Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.77320098876953 pbc="T T T" +Li 1.99134976 0.12705396 1.00879822 0.00619680 -0.00736655 -0.02790212 +S 0.17665536 3.75981935 2.80376844 -0.01195662 -0.02537699 0.03243696 +S 1.99269166 1.94045365 2.80649690 0.01863133 0.01859113 -0.00324807 +Sc 0.17433141 1.94417411 0.98478651 -0.01287148 0.01415239 -0.00128675 +4 +Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.669814109802246 pbc="T T T" +Li 0.01228582 0.84696281 0.43043188 2.26411700 6.58020401 -1.71644306 +S 0.67227615 1.08225556 2.06985814 -14.09808254 -1.77568960 9.67609310 +S 1.29242893 2.83961473 1.84646949 2.66983414 2.22709370 -3.08550310 +Sc 2.37014568 0.72002106 1.50073499 9.16412926 -7.03160715 -4.87414694 +4 +Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.079099655151367 pbc="T T T" +Li 0.65990168 1.68902315 0.00680827 0.00403024 -0.00260198 0.00078315 +S -0.13902049 0.59979066 2.21038250 -0.33683500 -0.44813666 -0.70194799 +S 1.46935042 2.76934242 1.68348826 0.33117577 0.45338994 0.70112407 +Sc 2.35690496 0.43069797 1.94681550 0.00162920 -0.00265160 0.00004087 +4 +Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.079099655151367 pbc="T T T" +Li 0.65990168 1.68902315 0.00680827 0.00403024 -0.00260198 0.00078315 +S -0.13902049 0.59979066 2.21038250 -0.33683500 -0.44813666 -0.70194799 +S 1.46935042 2.76934242 1.68348826 0.33117577 0.45338994 0.70112407 +Sc 2.35690496 0.43069797 1.94681550 0.00162920 -0.00265160 0.00004087 +4 +Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.056076049804688 pbc="T T T" +Li 2.74422038 2.53924164 0.55617264 -3.51950979 1.52315152 -2.73526978 +S 2.97715592 0.95229629 1.41477587 -1.99308491 -0.19183230 0.69638383 +S 0.87280905 1.08223600 1.52966964 3.02143717 3.84601879 -0.83050954 +Sc 0.00000000 3.27324234 1.97641190 2.49115705 -5.17733908 2.86939526 +4 +Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.205501556396484 pbc="T T T" +Li 2.17100310 2.93451759 0.95723722 0.06250042 0.04821067 -0.00141202 +S 3.17090036 0.83213723 0.95775990 1.89479816 0.49861068 0.00148597 +S 1.12657739 0.98422030 0.95719605 -2.05007553 -0.27700877 -0.00076917 +Sc 0.12570449 3.09614118 2.60483689 0.09277672 -0.26981288 0.00069517 +4 +Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.205501556396484 pbc="T T T" +Li 2.17100310 2.93451759 0.95723722 0.06250042 0.04821067 -0.00141202 +S 3.17090036 0.83213723 0.95775990 1.89479816 0.49861068 0.00148597 +S 1.12657739 0.98422030 0.95719605 -2.05007553 -0.27700877 -0.00076917 +Sc 0.12570449 3.09614118 2.60483689 0.09277672 -0.26981288 0.00069517 +4 +Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.169328689575195 pbc="T T T" +Li 1.64295504 1.03908362 1.97023910 -0.71254307 -1.96381927 1.18534970 +S 3.09264281 2.83878747 1.93854403 -1.48606968 3.55111194 -5.83691692 +S 3.32296850 1.20610110 2.64680892 5.20959234 -3.06816292 7.04772186 +Sc 0.87198339 2.65166009 1.95223303 -3.01097989 1.48087013 -2.39615583 +4 +Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.5447998046875 pbc="T T T" +Li 1.84517745 0.16984391 2.42300808 -0.06357263 0.18309866 -0.08564098 +S 2.99626009 2.91237109 1.68978059 -0.03270513 0.19629568 -0.84910059 +S 3.32909427 1.53622079 3.12313004 0.19355786 -0.17449254 0.29288721 +Sc 0.76001797 3.11719650 1.27190637 -0.09728070 -0.20490128 0.64185387 +4 +Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.5447998046875 pbc="T T T" +Li 1.84517745 0.16984391 2.42300808 -0.06357263 0.18309866 -0.08564098 +S 2.99626009 2.91237109 1.68978059 -0.03270513 0.19629568 -0.84910059 +S 3.32909427 1.53622079 3.12313004 0.19355786 -0.17449254 0.29288721 +Sc 0.76001797 3.11719650 1.27190637 -0.09728070 -0.20490128 0.64185387 +16 +Lattice="7.40551746 -4.27557808 -3.7e-07 0.0 8.55115529 -3.7e-07 0.0 0.0 5.42293106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.3089370727539 pbc="T T T" +Sc 5.10357086 0.87184189 4.36317522 -0.40319631 -1.90716362 -1.77062964 +Sc 3.08563230 2.49408676 0.45191056 -1.09558547 0.63251650 1.58496213 +Sc 2.46850580 1.42519239 3.16337619 -1.56177485 -2.08931255 -1.79987192 +Sc 5.55413810 -1.78149098 -0.00000034 -2.05475879 0.09734678 0.35074180 +S 0.61712643 2.49408691 1.35573261 2.38534951 0.63686663 0.22966842 +S 6.17126453 -3.56298172 1.35573246 -1.06562889 -2.18362927 0.23289222 +S 0.61712643 -0.35629816 2.25955460 0.45187104 0.57456326 0.28834346 +S 0.00000000 5.70077022 3.61528714 -0.15931667 -0.23187149 -0.45606834 +S 1.85137937 6.05706819 2.25955423 0.50858551 -0.27778280 0.06799224 +S 3.70275873 5.70077000 3.61528687 -0.19624022 0.22709632 0.74796939 +S 2.46850580 6.41336637 -0.00000046 1.73321223 0.19050960 -0.20920244 +S 6.78839103 0.35629772 0.45191038 -0.99326146 0.23943454 0.87537301 +Li 4.31988516 3.20668302 3.61528693 0.71743518 2.51637888 -1.39197814 +Li 6.17126453 2.85038475 -0.00000059 1.53255677 1.03706312 1.35896957 +Li 0.00000000 0.71259625 4.51910917 0.42255569 -0.89844573 0.10657237 +Li 0.61712643 3.20668324 4.06719811 -0.22180329 1.43642974 -0.21573356 +16 +Lattice="7.40404061 -4.6155126 0.35521315 0.17505857 9.57362755 -0.85228514 -0.03923041 -0.58071918 5.162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.52461242675781 pbc="T T T" +Sc 5.61147753 0.71212467 2.88784832 -0.14096875 0.27913320 -0.03082993 +Sc 2.73243544 3.22818695 0.15179365 0.52425534 0.39800727 -0.50956064 +Sc 2.23729299 1.14342947 2.36558664 -0.13370207 -0.96094322 0.28500435 +Sc 5.91245505 -1.76317641 0.97103651 -0.32623401 -0.71361423 -0.20131481 +S 0.80139146 3.00138435 1.65519805 -0.25240803 0.29138678 -0.02363375 +S 6.09878426 -4.30987970 1.25959622 0.59705597 -0.16144577 0.23582093 +S 0.45135927 -0.58302041 1.84239079 -0.46399853 0.59713137 -0.41414079 +S 0.50948924 6.04373741 3.27913562 0.06203257 0.60246211 -0.36974666 +S 1.96469975 6.38760838 1.79601196 0.07542419 -0.83796346 0.53615952 +S 3.83545638 5.77093306 2.62380622 -0.22493531 0.59561461 0.37493858 +S 3.83105684 6.91076017 -0.49274650 0.01386432 0.24910761 -0.87169504 +S 5.74400563 0.64862803 0.25726400 -0.41361603 -0.21945417 0.34249827 +Li 4.23280850 3.45335741 2.69418276 0.36764330 0.35593513 0.27565297 +Li 6.46586661 2.95394235 0.20386988 0.21668233 -0.14867409 0.23130751 +Li -0.21275561 0.07387492 4.00333524 -0.02012157 -0.25304121 0.00527031 +Li 0.37527180 3.78439537 3.86991244 0.11902639 -0.07364202 0.13426894 +16 +Lattice="7.40404061 -4.6155126 0.35521315 0.17505857 9.57362755 -0.85228514 -0.03923041 -0.58071918 5.162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.52461242675781 pbc="T T T" +Sc 5.61147753 0.71212467 2.88784832 -0.14096875 0.27913320 -0.03082993 +Sc 2.73243544 3.22818695 0.15179365 0.52425534 0.39800727 -0.50956064 +Sc 2.23729299 1.14342947 2.36558664 -0.13370207 -0.96094322 0.28500435 +Sc 5.91245505 -1.76317641 0.97103651 -0.32623401 -0.71361423 -0.20131481 +S 0.80139146 3.00138435 1.65519805 -0.25240803 0.29138678 -0.02363375 +S 6.09878426 -4.30987970 1.25959622 0.59705597 -0.16144577 0.23582093 +S 0.45135927 -0.58302041 1.84239079 -0.46399853 0.59713137 -0.41414079 +S 0.50948924 6.04373741 3.27913562 0.06203257 0.60246211 -0.36974666 +S 1.96469975 6.38760838 1.79601196 0.07542419 -0.83796346 0.53615952 +S 3.83545638 5.77093306 2.62380622 -0.22493531 0.59561461 0.37493858 +S 3.83105684 6.91076017 -0.49274650 0.01386432 0.24910761 -0.87169504 +S 5.74400563 0.64862803 0.25726400 -0.41361603 -0.21945417 0.34249827 +Li 4.23280850 3.45335741 2.69418276 0.36764330 0.35593513 0.27565297 +Li 6.46586661 2.95394235 0.20386988 0.21668233 -0.14867409 0.23130751 +Li -0.21275561 0.07387492 4.00333524 -0.02012157 -0.25304121 0.00527031 +Li 0.37527180 3.78439537 3.86991244 0.11902639 -0.07364202 0.13426894 +16 +Lattice="5.91247452 -3.41356921 -3e-07 0.0 6.82713774 -3e-07 0.0 0.0 9.36750795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.37761688232422 pbc="T T T" +Sc 4.17468852 2.55822221 2.25792514 -0.99087214 -1.46635973 -0.34851205 +Sc 0.49270619 0.28446403 3.90312829 1.10176325 0.13966596 -3.19965053 +Sc 5.41976833 -1.99124881 0.78062531 -1.43097222 3.16262770 -1.21832359 +Sc 5.41976833 1.42232006 5.46437913 1.66807234 -4.43659353 1.80058551 +S 5.41976833 -0.28446437 7.80625619 -1.89618182 -1.28759384 -0.46668994 +S 0.98541244 5.12035321 7.80625629 0.36387306 0.64601523 0.36705807 +S 0.98541244 3.41356878 -0.00000022 -0.22599459 -0.45881766 1.30970943 +S 3.44894345 3.69803273 -0.00000042 1.76912248 -0.44018871 0.70867157 +S 0.00000000 0.00000000 6.24500533 -0.53740120 3.47685027 1.42672396 +S 3.94164970 -0.56892838 6.24500506 -0.25806713 -0.18993700 0.37016970 +S 4.43435589 0.28446384 3.90312799 -1.20861483 -0.76171470 -3.93133593 +S 1.47811863 1.42232025 5.46437943 1.54685450 2.18011713 1.50870633 +Li 1.97082482 1.13785617 1.56125116 1.19080853 -0.10907722 -0.19251761 +Li 0.49270619 5.97374553 0.78062533 1.37668598 -1.98261547 -0.88307559 +Li 3.94164970 3.41356861 4.68375353 -2.04675364 1.29519284 1.59169292 +Li 4.43435589 1.99124828 7.80625617 -0.42232239 0.23242880 1.15678906 +16 +Lattice="5.91247452 -3.41356921 -3e-07 0.0 6.82713774 -3e-07 0.0 0.0 9.36750795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.37761688232422 pbc="T T T" +Sc 4.17468852 2.55822221 2.25792514 -0.99087214 -1.46635973 -0.34851205 +Sc 0.49270619 0.28446403 3.90312829 1.10176325 0.13966596 -3.19965053 +Sc 5.41976833 -1.99124881 0.78062531 -1.43097222 3.16262770 -1.21832359 +Sc 5.41976833 1.42232006 5.46437913 1.66807234 -4.43659353 1.80058551 +S 5.41976833 -0.28446437 7.80625619 -1.89618182 -1.28759384 -0.46668994 +S 0.98541244 5.12035321 7.80625629 0.36387306 0.64601523 0.36705807 +S 0.98541244 3.41356878 -0.00000022 -0.22599459 -0.45881766 1.30970943 +S 3.44894345 3.69803273 -0.00000042 1.76912248 -0.44018871 0.70867157 +S 0.00000000 0.00000000 6.24500533 -0.53740120 3.47685027 1.42672396 +S 3.94164970 -0.56892838 6.24500506 -0.25806713 -0.18993700 0.37016970 +S 4.43435589 0.28446384 3.90312799 -1.20861483 -0.76171470 -3.93133593 +S 1.47811863 1.42232025 5.46437943 1.54685450 2.18011713 1.50870633 +Li 1.97082482 1.13785617 1.56125116 1.19080853 -0.10907722 -0.19251761 +Li 0.49270619 5.97374553 0.78062533 1.37668598 -1.98261547 -0.88307559 +Li 3.94164970 3.41356861 4.68375353 -2.04675364 1.29519284 1.59169292 +Li 4.43435589 1.99124828 7.80625617 -0.42232239 0.23242880 1.15678906 +16 +Lattice="8.16472456 -3.6e-07 -3.6e-07 0.0 8.16472456 -3.6e-07 0.0 0.0 5.52302746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.13973617553711 pbc="T T T" +Sc 2.74921764 4.88447899 1.21708653 -0.62373006 -0.15777777 -0.45550644 +Sc 0.68039369 4.08236225 3.22176579 0.15710831 -1.29619944 -0.38487375 +Sc 4.76275597 6.80393690 2.30126095 0.06879455 1.10032964 -1.28021240 +Sc 5.44314973 7.48433063 5.06277462 2.03465199 2.71138191 0.31574583 +S 5.44314973 1.36078721 3.22176570 -0.87346542 -2.07386851 0.00166231 +S 0.00000000 2.04118114 4.14227050 0.95736319 0.14145705 0.88160473 +S 6.80393711 3.40196829 1.84100868 0.35777566 1.14415109 0.76785123 +S 1.36078745 0.68039363 0.92050451 -0.30321854 0.83102888 0.29749519 +S 2.04118114 2.72157474 5.06277498 -0.75418794 -0.05300918 0.10149174 +S 0.00000000 7.48433087 5.06277486 -1.85341966 21.55855560 15.13014984 +S 3.40196859 -0.00000015 3.68201818 0.00772960 -0.09280473 0.29583964 +S 4.08236228 3.40196841 -0.00000033 0.23505396 0.28424448 -0.53397042 +Li 6.80393711 5.44314943 3.68201779 -0.79081464 -0.37374377 0.42243713 +Li 3.40196859 5.44314958 4.14227020 -0.07637004 -0.64252424 0.18987711 +Li 7.48433087 -0.00000033 2.30126113 0.21876885 1.11269414 0.81085294 +Li 0.00000000 0.00000000 0.00000000 1.23795998 -24.19391251 -16.56045151 +16 +Lattice="8.79231043 -0.29304161 -0.05713192 -0.21819283 7.18967006 -0.0776061 -0.03284127 -0.01638501 6.27409998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.6875991821289 pbc="T T T" +Sc 2.53224262 4.00803374 1.15560172 -0.55905038 0.05603284 0.20712207 +Sc 0.34842311 3.67435265 3.58860513 0.67657471 -0.21022400 0.10165468 +Sc 4.86128574 5.97542290 2.26754163 0.12093389 0.26690623 -0.67426652 +Sc 5.89470116 6.25982573 5.38339060 -0.14327836 0.58993208 0.57798684 +S 5.66274565 0.83071072 3.66874925 -0.17903800 -0.27271596 -0.15525177 +S -0.08137868 1.66251211 4.75204446 -0.70046550 -0.06741856 -0.14237955 +S 7.69744990 3.13555509 1.70045788 0.18388426 0.22040194 0.18869433 +S 2.09812514 1.53864393 1.57107274 -0.21240661 0.12013793 0.11873107 +S 2.50131555 2.15000641 5.79833511 0.79332060 0.09927511 0.48728704 +S -0.85233116 5.40934323 4.89461094 -0.06974399 -0.22586143 -0.23508433 +S 3.92628152 -0.28062456 4.32922706 -0.07400056 -0.56381184 0.01641348 +S 4.45597191 3.13583636 -0.05909023 0.49178126 0.43070793 -0.36828068 +Li 6.33856882 3.57969045 3.70450483 -0.14552701 -0.41735029 -0.08754008 +Li 3.64883970 4.40188632 4.38599898 -0.54062128 -0.29893941 0.05308014 +Li 8.03938132 -0.29103569 3.32289159 0.35098612 -0.01982583 -0.43263137 +Li -0.17521042 1.35664114 0.72822644 0.00665098 0.29275331 0.34446457 +16 +Lattice="8.79231043 -0.29304161 -0.05713192 -0.21819283 7.18967006 -0.0776061 -0.03284127 -0.01638501 6.27409998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.6875991821289 pbc="T T T" +Sc 2.53224262 4.00803374 1.15560172 -0.55905038 0.05603284 0.20712207 +Sc 0.34842311 3.67435265 3.58860513 0.67657471 -0.21022400 0.10165468 +Sc 4.86128574 5.97542290 2.26754163 0.12093389 0.26690623 -0.67426652 +Sc 5.89470116 6.25982573 5.38339060 -0.14327836 0.58993208 0.57798684 +S 5.66274565 0.83071072 3.66874925 -0.17903800 -0.27271596 -0.15525177 +S -0.08137868 1.66251211 4.75204446 -0.70046550 -0.06741856 -0.14237955 +S 7.69744990 3.13555509 1.70045788 0.18388426 0.22040194 0.18869433 +S 2.09812514 1.53864393 1.57107274 -0.21240661 0.12013793 0.11873107 +S 2.50131555 2.15000641 5.79833511 0.79332060 0.09927511 0.48728704 +S -0.85233116 5.40934323 4.89461094 -0.06974399 -0.22586143 -0.23508433 +S 3.92628152 -0.28062456 4.32922706 -0.07400056 -0.56381184 0.01641348 +S 4.45597191 3.13583636 -0.05909023 0.49178126 0.43070793 -0.36828068 +Li 6.33856882 3.57969045 3.70450483 -0.14552701 -0.41735029 -0.08754008 +Li 3.64883970 4.40188632 4.38599898 -0.54062128 -0.29893941 0.05308014 +Li 8.03938132 -0.29103569 3.32289159 0.35098612 -0.01982583 -0.43263137 +Li -0.17521042 1.35664114 0.72822644 0.00665098 0.29275331 0.34446457 +4 +Lattice="3.64679055 -1.6e-07 -1.6e-07 0.0 3.64679055 -1.6e-07 0.0 0.0 3.64679055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.026113510131836 pbc="T T T" +Li 3.30990277 1.02609892 2.61828861 -4.62482786 2.25559807 6.12509441 +S 0.91898083 1.77133176 1.51215037 8.27821922 -17.94005585 -3.63062692 +S 1.91585677 3.12647255 1.85731473 -4.76038599 3.79263306 7.84496355 +Sc 0.00000000 3.28211150 1.45871637 1.10699546 11.89182568 -10.33943081 +16 +Lattice="6.88511262 -2.5e-07 1.22094712 0.0 10.67036238 -4.7e-07 0.0 0.0 4.60449324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.26272583007812 pbc="T T T" +Sc 4.32844406 6.52490563 0.98219055 0.90714788 -0.77494717 -0.25571948 +Sc 4.01631567 3.55678728 0.71221899 0.86726016 -0.10030204 0.37549981 +Sc 2.86879695 0.88919673 1.27614349 -1.83992612 -0.41852903 -1.39287817 +Sc 5.73759383 8.89196841 5.23824102 -0.71574235 1.48150563 2.42481923 +S 0.57375936 4.44598434 2.40399201 -1.88310695 -0.97666818 0.77423036 +S 1.72127816 2.66759053 0.30523666 1.01973474 -0.62313604 -1.14229608 +S 2.29503752 5.33518111 1.17439769 0.72165525 1.36994076 -0.28323349 +S 0.00000000 7.11357496 3.45336962 0.24669811 -1.49386883 -0.23183401 +S 2.29503752 9.78116547 2.32552080 0.16668773 -3.24057865 1.61816013 +S 6.31135326 -0.00000023 4.18886371 0.18170533 1.43558323 -1.20495033 +S 6.31135326 2.66759037 3.80515579 -0.27533913 2.55261135 -0.01684022 +S 5.16383446 0.88919664 1.29941806 1.08427036 0.49184620 -0.12426400 +Li 2.29503752 8.00277170 0.40698202 -1.60081792 0.95544040 -0.38889477 +Li 4.01631567 1.77839362 3.39817345 0.59981024 -0.56254882 -0.14813533 +Li 5.16383446 5.33518100 3.21795673 1.20073831 -0.75691193 0.03954672 +Li 4.59007510 8.00277162 3.11621102 -0.68077570 0.66056275 -0.04321138 +16 +Lattice="6.88511262 -2.5e-07 1.22094712 0.0 10.67036238 -4.7e-07 0.0 0.0 4.60449324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.26272583007812 pbc="T T T" +Sc 4.32844406 6.52490563 0.98219055 0.90714788 -0.77494717 -0.25571948 +Sc 4.01631567 3.55678728 0.71221899 0.86726016 -0.10030204 0.37549981 +Sc 2.86879695 0.88919673 1.27614349 -1.83992612 -0.41852903 -1.39287817 +Sc 5.73759383 8.89196841 5.23824102 -0.71574235 1.48150563 2.42481923 +S 0.57375936 4.44598434 2.40399201 -1.88310695 -0.97666818 0.77423036 +S 1.72127816 2.66759053 0.30523666 1.01973474 -0.62313604 -1.14229608 +S 2.29503752 5.33518111 1.17439769 0.72165525 1.36994076 -0.28323349 +S 0.00000000 7.11357496 3.45336962 0.24669811 -1.49386883 -0.23183401 +S 2.29503752 9.78116547 2.32552080 0.16668773 -3.24057865 1.61816013 +S 6.31135326 -0.00000023 4.18886371 0.18170533 1.43558323 -1.20495033 +S 6.31135326 2.66759037 3.80515579 -0.27533913 2.55261135 -0.01684022 +S 5.16383446 0.88919664 1.29941806 1.08427036 0.49184620 -0.12426400 +Li 2.29503752 8.00277170 0.40698202 -1.60081792 0.95544040 -0.38889477 +Li 4.01631567 1.77839362 3.39817345 0.59981024 -0.56254882 -0.14813533 +Li 5.16383446 5.33518100 3.21795673 1.20073831 -0.75691193 0.03954672 +Li 4.59007510 8.00277162 3.11621102 -0.68077570 0.66056275 -0.04321138 +16 +Lattice="6.41619339 -2.54045242 -1.92797705 0.0 6.90082866 -1.92797705 0.0 0.0 7.16509118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.99657440185547 pbc="T T T" +Sc 4.02149729 4.05914644 0.25717655 -2.44505668 -0.73698789 -2.66817045 +Sc 4.27746228 -1.11856592 -0.25180090 -2.48309135 -0.72731459 0.39088857 +Sc 5.88151063 2.27180440 1.72409714 -0.83282965 0.65832943 -1.24807644 +Sc 5.34682780 -2.11704367 4.36426176 -10.52475834 6.91132355 -8.67595768 +S 2.13873111 -0.84681746 1.14861378 2.06038141 0.30015874 0.27828410 +S 0.00000000 5.17562149 -1.44598279 -0.58042556 -3.14529610 4.62198544 +S 1.06936559 3.02700558 4.08850035 0.79752260 -1.09169948 0.26480943 +S 2.13873111 0.30332067 3.81273895 0.04916875 -1.16540623 0.34891307 +S 5.34682780 0.18323252 -1.65221564 0.42262667 1.02442050 -2.86138487 +S 0.00000000 3.45041433 2.02146616 0.11562890 -2.41179276 -2.26140022 +S 2.13873111 2.60359687 0.18462526 1.24872136 -0.24686626 -0.25466666 +S 3.20809670 2.75525715 -2.08864180 0.01785723 1.10420227 0.97486264 +Li 4.81214504 -0.18013215 2.25165945 -0.30279306 0.74564260 1.10075498 +Li 2.67341393 4.11709964 2.52742091 -1.64014566 -0.19012696 0.77974999 +Li 0.00000000 0.00000000 2.38836370 1.48844206 -0.53571874 0.45190987 +Li 0.00000000 0.00000000 0.00000000 12.60875320 -0.49286771 8.75750160 +16 +Lattice="6.41629566 -2.31692237 -2.48151726 0.41066816 6.83961209 -1.97916643 -0.15278128 0.43202933 8.70175149" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.6744613647461 pbc="T T T" +Sc 3.82907859 4.36229643 0.47116619 -0.50082278 -0.59801912 0.52461815 +Sc 4.24083573 -1.22944006 -0.19778558 0.13673459 0.60319346 -0.85386175 +Sc 6.74996800 3.51144775 1.86667449 0.42997885 -0.63111418 0.06614353 +Sc 4.49151066 -0.95754314 5.19921435 -0.01515095 0.49822494 -0.30667424 +S 2.73222898 -0.25515814 1.56522090 0.23876154 -0.04082235 -0.01259174 +S -0.77484183 5.57869846 -2.27180575 -0.07807837 -0.19962519 0.09593347 +S 0.68530163 3.35328017 4.88141047 0.05396353 -0.09582853 0.21185781 +S 2.08204238 -0.80233685 5.09536109 0.11384705 0.17815965 0.14664093 +S 5.87653546 -0.29320933 -1.79029397 -0.62577718 -0.06428784 0.10228446 +S -0.46681173 3.87878618 3.12736379 -0.21181044 0.19028938 -0.05941978 +S 2.27948431 2.80773742 -0.46095244 0.40067890 0.09330891 -0.16348340 +S 4.01001756 3.26979222 -1.81237328 -0.14578749 -0.08119337 0.48584032 +Li 4.85668320 0.42836797 2.35990085 -0.30474949 0.24762315 0.40980715 +Li 2.17652718 3.63445497 3.15084300 0.39463747 -0.14215213 -0.41859722 +Li 0.93769073 -0.04848606 3.18861708 -0.02959978 0.06904934 -0.13995752 +Li 0.84097732 0.21558315 0.30195314 0.14317454 -0.02680614 -0.08854012 +16 +Lattice="6.41629566 -2.31692237 -2.48151726 0.41066816 6.83961209 -1.97916643 -0.15278128 0.43202933 8.70175149" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.6744613647461 pbc="T T T" +Sc 3.82907859 4.36229643 0.47116619 -0.50082278 -0.59801912 0.52461815 +Sc 4.24083573 -1.22944006 -0.19778558 0.13673459 0.60319346 -0.85386175 +Sc 6.74996800 3.51144775 1.86667449 0.42997885 -0.63111418 0.06614353 +Sc 4.49151066 -0.95754314 5.19921435 -0.01515095 0.49822494 -0.30667424 +S 2.73222898 -0.25515814 1.56522090 0.23876154 -0.04082235 -0.01259174 +S -0.77484183 5.57869846 -2.27180575 -0.07807837 -0.19962519 0.09593347 +S 0.68530163 3.35328017 4.88141047 0.05396353 -0.09582853 0.21185781 +S 2.08204238 -0.80233685 5.09536109 0.11384705 0.17815965 0.14664093 +S 5.87653546 -0.29320933 -1.79029397 -0.62577718 -0.06428784 0.10228446 +S -0.46681173 3.87878618 3.12736379 -0.21181044 0.19028938 -0.05941978 +S 2.27948431 2.80773742 -0.46095244 0.40067890 0.09330891 -0.16348340 +S 4.01001756 3.26979222 -1.81237328 -0.14578749 -0.08119337 0.48584032 +Li 4.85668320 0.42836797 2.35990085 -0.30474949 0.24762315 0.40980715 +Li 2.17652718 3.63445497 3.15084300 0.39463747 -0.14215213 -0.41859722 +Li 0.93769073 -0.04848606 3.18861708 -0.02959978 0.06904934 -0.13995752 +Li 0.84097732 0.21558315 0.30195314 0.14317454 -0.02680614 -0.08854012 +4 +Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.872533798217773 pbc="T T T" +Sc 3.28004725 2.38491550 0.56904714 0.72735822 -0.78512603 -0.29442814 +Li 3.07761919 0.08121059 1.96526501 0.68543720 0.01973724 0.83617455 +S 1.21371807 2.92435761 1.89500930 -0.31774265 1.11711502 0.06340587 +S 0.92429339 0.46214675 1.36567666 -1.09505272 -0.35172635 -0.60515249 +4 +Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.345609664916992 pbc="T T T" +Sc 3.28466571 2.43913473 0.63257684 0.06254187 -0.30653450 0.28953585 +Li 3.28564454 0.15682167 2.33262093 -0.00311247 -0.18705952 0.09079757 +S 0.97554749 2.95619819 1.87236919 0.02803681 1.04627204 -0.40979794 +S 0.94982015 0.30047582 0.95743114 -0.08746623 -0.55267817 0.02946442 +4 +Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.345609664916992 pbc="T T T" +Sc 3.28466571 2.43913473 0.63257684 0.06254187 -0.30653450 0.28953585 +Li 3.28564454 0.15682167 2.33262093 -0.00311247 -0.18705952 0.09079757 +S 0.97554749 2.95619819 1.87236919 0.02803681 1.04627204 -0.40979794 +S 0.94982015 0.30047582 0.95743114 -0.08746623 -0.55267817 0.02946442 +4 +Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.000537872314453 pbc="T T T" +Sc 0.19983215 3.85532697 1.20729921 -4.21186876 -0.11233827 -1.87939143 +Li 2.28105773 1.51698780 1.60584943 -0.64791232 0.93343639 -0.18942365 +S 1.98127330 3.75411571 2.35745355 4.98988771 -0.45642474 1.93961692 +S 0.00000000 1.70414656 2.55621989 -0.13010526 -0.36467314 0.12919801 +4 +Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.636184692382812 pbc="T T T" +Sc 0.04911695 3.77384312 1.51540223 -0.00077777 -0.00182385 -0.05046619 +Li 2.17776753 1.64240536 0.71457617 -0.00741216 0.00417621 -0.13505696 +S 2.18119346 3.77142011 2.74879176 0.01179230 0.00617970 0.09490180 +S 0.05408518 1.64290839 2.74805196 -0.00360232 -0.00853205 0.09062133 +4 +Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.636184692382812 pbc="T T T" +Sc 0.04911695 3.77384312 1.51540223 -0.00077777 -0.00182385 -0.05046619 +Li 2.17776753 1.64240536 0.71457617 -0.00741216 0.00417621 -0.13505696 +S 2.18119346 3.77142011 2.74879176 0.01179230 0.00617970 0.09490180 +S 0.05408518 1.64290839 2.74805196 -0.00360232 -0.00853205 0.09062133 +4 +Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.850740432739258 pbc="T T T" +Sc 1.61937880 3.68134079 1.89829578 -5.55185127 -10.27174759 -4.51722145 +Li 0.00371976 1.47422802 2.57189015 0.84000278 6.31780624 2.84374380 +S 2.72404689 5.01268832 2.68446662 6.33544207 -0.86613321 9.47239780 +S 1.47994769 0.54140515 1.77171611 -1.62359154 4.82007265 -7.79892015 +4 +Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94843864440918 pbc="T T T" +Sc 1.47803166 3.76587102 2.36655984 0.33533144 0.52740204 0.33809268 +Li 2.86208419 1.41735209 2.06427540 -0.03079268 -0.29750377 -0.09749198 +S 0.12145729 5.28926302 3.56024460 0.06910437 -0.82281554 -0.54364896 +S 1.36552000 0.23717620 0.93528877 -0.37364334 0.59291726 0.30304855 +4 +Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94843864440918 pbc="T T T" +Sc 1.47803166 3.76587102 2.36655984 0.33533144 0.52740204 0.33809268 +Li 2.86208419 1.41735209 2.06427540 -0.03079268 -0.29750377 -0.09749198 +S 0.12145729 5.28926302 3.56024460 0.06910437 -0.82281554 -0.54364896 +S 1.36552000 0.23717620 0.93528877 -0.37364334 0.59291726 0.30304855 +4 +Lattice="2.05229172 -4.05712337 -2.57526151 0.0 5.95788467 -3.35601963 0.0 0.0 5.33246477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71038055419922 pbc="T T T" +Sc 0.26251590 2.30002332 0.96978601 -0.33912435 -0.23628801 -3.46362042 +Li 0.42023833 0.15560012 2.98878946 0.66646349 0.05201946 0.74092889 +S 0.14455824 4.83726675 2.22471142 -1.82289481 1.61443591 -1.01110494 +S 0.41045834 2.59879011 -2.21086714 1.49555552 -1.43016756 3.73379683 +4 +Lattice="2.05229172 -4.05712337 -2.57526151 0.0 5.95788467 -3.35601963 0.0 0.0 5.33246477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.031108856201172 pbc="T T T" +Sc 0.53015941 2.43734551 0.71255351 -0.19305670 0.70739460 0.11065891 +Li 0.44116730 0.09358730 3.29645614 -0.09224729 0.04296629 0.26002997 +S -0.04066158 4.96562337 2.05710268 0.23925158 -0.10204542 -0.43126875 +S 0.30710569 2.39512411 -2.09369265 0.04605240 -0.64831561 0.06057972 +4 +Lattice="1.88599937 -6.54595856 -4.61994234 -1.33344656 6.55748278 -1.90534888 1.09723722 1.84348413 7.29658089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.87321662902832 pbc="T T T" +Sc 0.60877306 3.12019443 2.18654267 0.20686197 -0.17536342 0.32359350 +Li 1.02742310 1.29362030 5.19621286 -0.03374486 -0.05157244 -0.05879836 +S 1.51622131 1.14514323 0.99191132 -0.48102254 0.18419242 0.29725653 +S -0.32337567 1.84046519 -2.65583554 0.30790532 0.04274356 -0.56205159 +4 +Lattice="3.79365366 -2.19026725 -1.9e-07 0.0 4.38053407 -1.9e-07 0.0 0.0 4.48342442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.066542625427246 pbc="T T T" +Sc 3.68856240 1.40861523 2.84046903 -10.29203701 8.12278652 10.79299545 +Li 2.83619306 -0.51701970 2.15764391 1.18419802 -1.63023067 -0.70178020 +S 1.36700763 1.02231786 2.01563081 0.41601211 -4.27837181 0.47639370 +S 1.13809610 2.84734721 1.79336992 8.69182587 -2.21418333 -10.56760883 +4 +Lattice="3.79365366 -2.19026725 -1.9e-07 0.0 4.38053407 -1.9e-07 0.0 0.0 4.48342442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.693660736083984 pbc="T T T" +Sc 3.20507539 1.73889042 3.88364611 -0.00584909 -0.00793606 0.00216338 +Li 3.20613621 -0.45407565 1.64081027 -0.00084648 0.00460029 0.00129660 +S 1.31030764 0.64314267 1.64124916 -0.01611078 0.00382731 -0.00031188 +S 1.30833995 2.83330317 1.64140823 0.02280616 -0.00049139 -0.00314810 +4 +Lattice="4.54240658 -1.5315252 3.66e-06 9.32e-06 3.06306806 -1.57e-06 3.85e-06 -1.48e-06 5.96409941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.074592590332031 pbc="T T T" +Sc 3.83837079 1.21647477 5.16583961 -0.00017163 -0.00210384 -0.00151607 +Li 3.83879636 -0.31800757 2.18267201 -0.00188837 0.00005097 0.00176734 +S 1.56973896 0.44982831 2.18342112 0.02266026 -0.09947674 -0.00293686 +S 1.56520398 1.98101227 2.18378384 -0.02060018 0.10153516 0.00268560 +4 +Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.401233673095703 pbc="T T T" +Sc 1.10026703 1.74488534 6.82569396 0.18189430 -0.15009934 0.26085821 +Li 1.44919431 0.03067179 4.13596233 -0.82243389 -0.54801100 1.84971595 +S 0.00308419 1.55433142 4.46879587 -0.12959069 0.31936699 4.27608109 +S 1.86039050 1.55032549 2.97786539 0.77013040 0.37874368 -6.38665485 +4 +Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.97402000427246 pbc="T T T" +Sc 1.10512265 1.60651648 7.32469514 -0.00635004 -0.00233221 0.17795767 +Li 1.09984658 0.06526580 3.88567694 0.00006764 -0.00571619 -0.04336656 +S -0.44704681 1.59907179 5.38769587 0.00507808 0.00432509 -0.18986955 +S 2.65501357 1.60935998 1.81024960 0.00120425 0.00372320 0.05527848 +4 +Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.97402000427246 pbc="T T T" +Sc 1.10512265 1.60651648 7.32469514 -0.00635004 -0.00233221 0.17795767 +Li 1.09984658 0.06526580 3.88567694 0.00006764 -0.00571619 -0.04336656 +S -0.44704681 1.59907179 5.38769587 0.00507808 0.00432509 -0.18986955 +S 2.65501357 1.60935998 1.81024960 0.00120425 0.00372320 0.05527848 +4 +Lattice="3.46231068 -1.5e-07 -1.5e-07 0.0 3.70221924 -1.6e-07 0.0 0.0 3.67830784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.2923049926757812 pbc="T T T" +Li 2.98955179 0.51232719 1.41649321 -1.16719592 -3.54596663 -5.09046984 +S 1.95915965 1.88224065 1.71379121 9.20063782 7.14949465 -7.04921436 +S 1.13527637 0.53296558 2.18510620 5.11023378 1.22536469 5.55138302 +Sc 0.34623107 2.59155349 2.20698483 -13.14367485 -4.82889414 6.58830404 +4 +Lattice="3.12296602 -1.4e-07 -0.09502206 0.0 3.74473919 -1.6e-07 0.0 0.0 4.48707624" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.4682140350341797 pbc="T T T" +Li 0.37375198 0.32472212 2.59859425 -2.93655109 -2.05607724 2.78886032 +S 1.55121195 2.75234811 2.39658496 1.87132919 11.82994461 2.08505058 +S 0.00885323 2.12044033 2.60790027 5.03697109 5.58927345 6.86273479 +Sc 1.87377961 1.12342186 1.85184378 -3.97174740 -15.36314011 -11.73664379 +16 +Lattice="6.58776267 -2.90877832 -2.16336841 0.0 7.20136156 -2.16336841 0.0 0.0 7.51929327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.265567779541016 pbc="T T T" +Sc 6.38715291 -0.88710306 -0.79298306 -0.34439728 -0.30848238 -1.10191667 +Sc 1.09796047 0.11531704 -0.54084210 31.90860558 3.83654809 -16.14229202 +Sc 1.64694067 3.47359964 3.21005520 1.15747929 0.73051256 0.67863071 +Sc 5.48980220 -0.02352809 1.86232459 -2.73215866 0.94980037 2.32938910 +S 1.09796047 -0.48479640 2.14586966 -0.33708125 0.79484320 -0.28269076 +S 3.29388134 -0.85427572 3.12428948 0.87005162 0.94945276 -0.11209027 +S 3.84286154 3.70423383 2.12837100 0.60136783 -0.54876387 -0.37325120 +S 2.19592087 5.03154185 -2.52392980 -1.64458907 2.03772116 -0.03429779 +S 3.84286154 3.10412039 4.18847501 1.53050447 -0.98262316 -1.32728887 +S 5.48980220 2.97703925 -0.91890224 -1.39868832 -0.01349768 0.90558183 +S 4.94082200 0.21887009 4.54903642 0.87908709 -1.15465617 0.26427129 +S 3.29388134 3.34651857 -1.27071425 1.84772301 -1.43542254 1.65803790 +Li 3.84286154 0.10355305 -0.54959143 -0.38127741 0.42622086 -0.56584352 +Li 0.54898020 0.95782877 4.47202010 0.45335484 -1.47662878 -0.55368072 +Li 1.64694067 4.07371315 0.52334335 0.35170773 0.99938828 -0.95417547 +Li 0.00000000 0.00000000 0.00000000 -32.76169205 -4.80441380 15.61161709 +16 +Lattice="6.58776267 -2.90877832 -2.16336841 0.0 7.20136156 -2.16336841 0.0 0.0 7.51929327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.265567779541016 pbc="T T T" +Sc 6.38715291 -0.88710306 -0.79298306 -0.34439728 -0.30848238 -1.10191667 +Sc 1.09796047 0.11531704 -0.54084210 31.90860558 3.83654809 -16.14229202 +Sc 1.64694067 3.47359964 3.21005520 1.15747929 0.73051256 0.67863071 +Sc 5.48980220 -0.02352809 1.86232459 -2.73215866 0.94980037 2.32938910 +S 1.09796047 -0.48479640 2.14586966 -0.33708125 0.79484320 -0.28269076 +S 3.29388134 -0.85427572 3.12428948 0.87005162 0.94945276 -0.11209027 +S 3.84286154 3.70423383 2.12837100 0.60136783 -0.54876387 -0.37325120 +S 2.19592087 5.03154185 -2.52392980 -1.64458907 2.03772116 -0.03429779 +S 3.84286154 3.10412039 4.18847501 1.53050447 -0.98262316 -1.32728887 +S 5.48980220 2.97703925 -0.91890224 -1.39868832 -0.01349768 0.90558183 +S 4.94082200 0.21887009 4.54903642 0.87908709 -1.15465617 0.26427129 +S 3.29388134 3.34651857 -1.27071425 1.84772301 -1.43542254 1.65803790 +Li 3.84286154 0.10355305 -0.54959143 -0.38127741 0.42622086 -0.56584352 +Li 0.54898020 0.95782877 4.47202010 0.45335484 -1.47662878 -0.55368072 +Li 1.64694067 4.07371315 0.52334335 0.35170773 0.99938828 -0.95417547 +Li 0.00000000 0.00000000 0.00000000 -32.76169205 -4.80441380 15.61161709 +4 +Lattice="3.6433462 -0.65273841 -0.56122636 0.0 3.70135637 -0.56122636 0.0 0.0 3.74366318" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.574877738952637 pbc="T T T" +Li 2.84023385 1.40166548 -0.40488576 -1.14091396 0.57663518 2.47576976 +S 3.24212751 1.11509193 1.45770418 -2.33861279 -2.46143270 -1.76626420 +S 0.79621021 3.47307912 1.55881213 6.13043499 -0.28155407 -6.09381199 +Sc 2.91467696 3.11314018 2.33930482 -2.65090847 2.16635180 5.38430595 +4 +Lattice="3.6433462 -0.65273841 -0.56122636 0.0 3.70135637 -0.56122636 0.0 0.0 3.74366318" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.34743881225586 pbc="T T T" +Li 3.11123396 1.52030178 -0.20955829 -0.22541636 -0.40334210 0.36780891 +S 2.67890502 1.10877733 1.58217530 0.03377748 -0.38691419 -0.32450533 +S 0.96420097 3.30273222 1.11028101 0.02368325 0.05608290 -0.09355921 +Sc 3.03890862 -0.53019096 3.02926370 0.16795552 0.73417366 0.05025601 +4 +Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.617884635925293 pbc="T T T" +Li 0.13907142 1.67298434 1.55281295 -1.43568087 1.05673969 -0.51490623 +S 1.56053881 3.23452119 1.73480236 -10.17536736 -6.34997654 2.62135315 +S 3.17154801 3.64036407 1.23769952 11.89034271 -3.31912303 -5.38667107 +Sc 2.01312893 1.17653913 1.77109717 -0.27929366 8.61235905 3.28022432 +4 +Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.831123352050781 pbc="T T T" +Li -0.15513981 1.81231309 1.57421778 0.51150453 0.06525227 0.00074944 +S 1.41407728 3.05998442 1.57406039 0.89826989 -0.86161792 -0.00014227 +S 3.66164042 3.73182879 1.57405993 -0.90688419 1.39099789 -0.00028516 +Sc 1.96370927 1.12028248 1.57407390 -0.50288969 -0.59463251 -0.00032210 +4 +Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.831123352050781 pbc="T T T" +Li -0.15513981 1.81231309 1.57421778 0.51150453 0.06525227 0.00074944 +S 1.41407728 3.05998442 1.57406039 0.89826989 -0.86161792 -0.00014227 +S 3.66164042 3.73182879 1.57405993 -0.90688419 1.39099789 -0.00028516 +Sc 1.96370927 1.12028248 1.57407390 -0.50288969 -0.59463251 -0.00032210 +4 +Lattice="7.24390938 -3.1e-07 0.22190715 0.0 2.95490023 -1.3e-07 0.0 0.0 3.19028041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.27651596069336 pbc="T T T" +Sc 6.51027405 2.69977738 0.34412472 -1.09373569 -1.01662850 -1.30973673 +Li 1.37941036 1.82045712 1.46079909 -3.37633300 -0.77332675 0.13104370 +S 3.15934306 1.94477422 1.51071162 3.08522940 0.46765617 0.00286795 +S 5.07073657 0.88647030 1.75047523 1.38483906 1.32229900 1.17582524 +4 +Lattice="7.24390938 -3.1e-07 0.22190715 0.0 2.95490023 -1.3e-07 0.0 0.0 3.19028041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.794750213623047 pbc="T T T" +Sc 6.57819338 3.63671020 0.19666074 0.17377964 0.03921783 0.06452513 +Li 1.34803373 1.42499748 1.41715153 0.05687535 0.01870656 0.04797895 +S 3.30565525 1.97055731 1.61701487 0.38711405 0.05868182 0.02032265 +S 4.88788168 0.31921400 1.83528352 -0.61776882 -0.11660662 -0.13282658 +4 +Lattice="8.09174376 0.01085692 0.58251537 0.0007764 3.18423356 0.00543898 0.12439136 -0.00454825 3.57207497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.258333206176758 pbc="T T T" +Sc 7.15895930 0.39398735 0.52444788 0.79110032 -0.00336096 0.10737573 +Li 1.59873680 1.97313172 1.64105586 -0.19204184 -0.01020037 -0.07297422 +S 3.93893178 1.99236525 1.88132493 0.05573726 0.00767371 0.07935093 +S 5.48924211 0.39596013 2.37701836 -0.65479565 0.00588775 -0.11375237 +4 +Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.19670295715332 pbc="T T T" +Sc 2.93390770 3.05247866 1.58510494 2.09176874 0.47453630 0.73069274 +Li 0.73367611 2.28642648 1.93385951 -1.57227051 1.16188884 0.74950182 +S 0.44944108 0.28300126 1.98377849 0.93142462 -1.08025980 0.62392670 +S 3.63240383 0.93453355 -1.21074671 -1.45092320 -0.55616486 -2.10412145 +4 +Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.9052791595459 pbc="T T T" +Sc 3.02418848 3.17622425 1.71851555 -0.24337493 -0.16984749 0.02030204 +Li 0.15176982 2.17648538 1.73432483 0.01280497 -0.08547965 -0.15176404 +S 0.84784648 0.08904551 2.51364276 0.36146840 0.16289641 0.04488033 +S 3.72562398 1.11468480 -1.67448692 -0.13089855 0.09243080 0.08658165 +4 +Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.9052791595459 pbc="T T T" +Sc 3.02418848 3.17622425 1.71851555 -0.24337493 -0.16984749 0.02030204 +Li 0.15176982 2.17648538 1.73432483 0.01280497 -0.08547965 -0.15176404 +S 0.84784648 0.08904551 2.51364276 0.36146840 0.16289641 0.04488033 +S 3.72562398 1.11468480 -1.67448692 -0.13089855 0.09243080 0.08658165 +4 +Lattice="3.56550596 -1.6e-07 -1.6e-07 0.0 3.56550596 -1.6e-07 0.0 0.0 5.69366565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.468410491943359 pbc="T T T" +Sc 3.56245428 0.89034273 2.45247932 -16.06598091 -13.77810383 -7.94869328 +Li 2.18376390 2.90559371 3.27250414 6.68324518 2.73594594 3.74630308 +S 1.49566575 1.20258441 3.54888195 7.86310768 -4.00542641 13.40460873 +S 0.71310119 2.49585421 2.27746640 1.51963151 15.04758358 -9.20221806 +4 +Lattice="3.56550596 -1.6e-07 -1.6e-07 0.0 3.56550596 -1.6e-07 0.0 0.0 5.69366565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.776874542236328 pbc="T T T" +Sc 3.02375607 0.98215121 1.99154870 0.09000546 -0.00002184 -0.17175713 +Li 2.06523055 2.76507966 3.64286247 0.23345941 -0.00000906 0.26170444 +S 1.66362069 0.98231785 4.43239965 -0.21631354 -0.00038975 -0.23266569 +S 1.20237785 2.76482633 1.48452100 -0.10715120 0.00042076 0.14271834 +4 +Lattice="3.48811878 0.0001421 0.39825893 0.00085616 4.2953013 0.00108114 0.70450401 -0.00104788 5.26498676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.072542190551758 pbc="T T T" +Sc 3.36315048 1.18367766 1.83687851 0.07243940 -0.00060501 -0.92115331 +Li 2.27267832 3.33001954 4.37113780 -0.00928780 -0.00016548 -0.08745763 +S 2.28798495 1.18244286 3.93256302 -0.38267034 -0.00012036 0.56693411 +S 1.28961342 3.33039106 1.43187387 0.31951892 0.00089082 0.44167691 12 -Lattice="4.02767939 -1.1e-07 1.77330529 0.0 5.53355457 -2.4e-07 0.0 0.0 6.56143003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.11930498 stress="-0.2542936224388077 -0.03996903034824262 -0.035524016959866005 -0.03996903034824262 -0.23983261558774585 0.07572674361545646 -0.035524016959866005 0.07572674361545646 -0.1877948135516821" free_energy=-44.24353957 pbc="T T T" -Li 2.56722931 1.01027914 6.40752882 -0.00102685 -0.00141549 -0.00350554 -Li 1.15564425 2.67672778 4.80931055 0.00103157 0.00471986 0.00113733 -Li 2.45336508 4.97013594 2.39279936 -0.00776403 -0.00215239 0.00486566 -S 3.46184819 2.86320679 7.82007016 -0.00054412 -0.00413802 -0.00185058 -S 3.42988678 4.40492775 6.32370856 0.00119229 0.00030665 0.00247003 -S 3.83141573 0.89826707 4.30729776 0.00310887 0.00271482 -0.00072722 -S 0.86690994 0.78771220 4.32006974 0.00116933 0.00273161 0.00415206 -S 2.01043864 4.45847229 4.84335995 0.00344332 0.00330240 -0.00172321 -S 2.49482219 1.57782667 2.57386834 0.00323352 -0.00395979 -0.00190064 -Sc 4.00663839 3.32101950 4.11410688 0.00557140 0.00277491 0.00287285 -Sc 0.48195316 4.28501836 1.34309995 -0.00802115 -0.00446242 -0.00182569 -Sc 1.14764121 2.95929205 1.15022473 -0.00139415 -0.00042215 -0.00396504 +Lattice="5.67882346 -2.5e-07 -2.5e-07 0.0 5.21417476 -2.3e-07 0.0 0.0 5.43604387" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.954319000244141 pbc="T T T" +Li 3.71755330 2.63233540 4.31813443 0.33665934 -0.84183389 0.04134953 +Li 3.36021328 0.30501051 2.64719953 1.84883654 -2.60178232 -0.87667620 +Li 0.45416061 4.25027760 2.46411249 -2.27358937 -0.18941672 -3.61606526 +S 0.56788235 1.56425246 3.26162639 -6.38652325 -4.02662992 16.57620430 +S 2.83941173 3.12850499 2.17441783 8.94606400 5.27892160 -8.99399281 +S 4.54305877 2.08567012 2.17441785 -7.01460743 17.25875092 -0.85438740 +S 4.54305877 4.17134003 3.26162670 -0.80105656 -3.02740121 4.05895615 +S 1.70364704 0.00000008 3.26162641 -0.25321949 19.60201836 3.35766554 +S 2.27152938 1.56425254 2.71802209 9.54767990 -5.62699318 3.47307873 +Sc 5.11094111 0.52141772 2.17441779 3.76353693 -15.89608765 -8.24742126 +Sc 1.13576469 2.60708743 2.17441771 -11.10550690 3.64992046 -25.73462296 +Sc 1.70364704 3.64992241 3.26162658 3.39172411 -13.57947445 20.81591415 12 -Lattice="5.59533759 0.07648268 2.4621555 0.53619767 5.70043241 -0.73281116 0.48441748 -0.79184277 7.86925309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.16143441 stress="-3.4203064311747074e-05 -4.127996822658418e-05 -2.9384481953364426e-05 -4.127996822658418e-05 5.059771747232326e-05 -1.6472559677485466e-05 -2.9384481953364426e-05 -1.6472559677485466e-05 -1.600302342896352e-05" free_energy=-53.28732966 pbc="T T T" -Li 4.88343323 0.71147762 7.49082065 0.00221357 0.00752849 -0.00350917 -Li 1.65384691 2.48823863 5.38050299 0.02624676 0.00212442 -0.01961434 -Li 3.84156136 4.72052619 3.19394990 0.00019566 -0.00753972 -0.00496138 -S 4.48679447 3.05062741 1.54838517 -0.00756547 -0.00856793 0.00247483 -S 5.31247858 4.05007504 6.94115250 -0.00527582 0.00224498 0.00039026 -S 0.36044031 0.76110625 2.68528768 0.00225371 -0.00155405 0.00479478 -S 1.51929870 0.32487157 4.41806459 -0.00396387 -0.00785052 0.00019969 -S 3.67720887 3.88870508 5.66048672 -0.00224435 0.01699393 -0.00516304 -S 3.65251878 1.72156979 2.99560250 -0.00326449 -0.00137982 0.00810776 -Sc 0.88276764 3.35830437 2.35658937 0.00239022 -0.00211850 0.01111449 -Sc 1.04738831 3.94427265 1.09414327 -0.00852431 0.00607495 0.00378626 -Sc 1.90666576 2.79355022 1.68682765 -0.00246161 -0.00595625 0.00237986 -4 -Lattice="3.9917529 -1.7e-07 -1.7e-07 0.0 3.77391018 -1.6e-07 0.0 0.0 5.27447561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74412502 stress="-0.052529654912812467 0.010944738559001197 0.051202721170052916 0.010944738559001197 -0.12444646779357124 0.0513764476471382 0.051202721170052916 0.0513764476471382 -0.22865017179384375" free_energy=-17.75518484 pbc="T T T" -Sc 1.40231461 3.23240711 4.52619927 -0.75122088 0.69387021 -0.67630447 -S 1.99587645 1.13217297 3.16468523 -0.12276307 3.60074310 -0.81185444 -S 1.19752587 1.50956402 0.52744745 -1.10914102 -2.30789707 3.63888143 -Na 3.19340208 3.39651910 2.10979023 1.98312497 -1.98671624 -2.15072251 -4 -Lattice="3.9917529 -1.7e-07 -1.7e-07 0.0 3.77391018 -1.6e-07 0.0 0.0 5.27447561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.01379647 stress="-0.012917732652761974 -4.253795063241507e-05 0.002328969048454112 -4.253795063241507e-05 -0.00606988345963012 -3.9320908308188445e-05 0.002328969048454112 -3.9320908308188445e-05 -0.15129701489400238" free_energy=-19.04914226 pbc="T T T" -Sc 1.76319638 3.26073595 4.58245597 0.00228962 0.00110772 -0.00026610 -S 1.48542989 1.37410664 3.09063092 0.00088074 -0.00143433 0.00193775 -S 1.00891714 1.37372757 0.63911053 -0.00199535 0.00217172 -0.00030529 -Na 3.53157560 3.26209305 2.01592475 -0.00117501 -0.00184511 -0.00136637 -4 -Lattice="5.24046627 0.02590535 1.41819633 0.01256101 3.59350187 0.00614812 2.52311191 0.02265343 8.46982438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.84587785 stress="-0.00013727210043183773 -5.135700954050521e-05 -3.382311244370893e-05 -5.135700954050521e-05 1.5105762801553922e-05 -1.2496905609571607e-05 -3.382311244370893e-05 -1.2496905609571607e-05 -4.743035756073867e-05" free_energy=-20.84613956 pbc="T T T" -Sc 4.10061836 3.13412592 7.84437961 -0.00273974 0.00029601 0.00136444 -S 4.41779156 1.33907572 6.16888873 0.02351030 0.00109681 0.00499837 -S 1.23610117 1.31324960 1.04204093 -0.02374569 -0.00132734 -0.00679636 -Na 5.44267010 3.13594433 4.31216395 0.00297513 -0.00006548 0.00043356 -4 -Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.98077561 stress="-0.16787320025659933 0.008219766453354056 -0.00464537258463034 0.008219766453354056 -0.010746007847376523 0.025281762281473434 -0.00464537258463034 0.025281762281473434 0.04996167293967295" free_energy=-20.98984808 pbc="T T T" -Sc 0.88008555 3.28776871 0.57842288 0.29558150 -0.34896929 0.25407116 -Li 2.89734600 0.35399888 2.54152898 0.13394303 -0.28493945 0.28259103 -S 3.07617073 2.39448710 1.72484578 -1.34608669 3.02759724 -2.33892865 -S 0.82879070 1.24318610 2.48637218 0.91656216 -2.39368850 1.80226646 -4 -Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.28250688 stress="-0.13827536025920772 3.1995224081102756e-07 -1.4167620289369785e-05 3.1995224081102756e-07 -0.0144495791908637 0.03866897430388469 -1.4167620289369785e-05 0.03866897430388469 -0.029555161469249174" free_energy=-23.28250734 pbc="T T T" -Sc 0.88463860 3.40734684 0.60942445 -0.00077193 0.00082790 -0.00112321 -Li 2.95663616 0.45454798 2.45364434 -0.00027595 0.00194053 -0.00302340 -S 2.95658307 2.52008329 1.21533638 0.00003691 -0.00135405 0.00402104 -S 0.88453516 0.89746273 3.05276461 0.00101098 -0.00141438 0.00012557 -4 -Lattice="4.14395351 -1.8e-07 -1.8e-07 0.0 4.14395351 -1.8e-07 0.0 0.0 4.14395351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.28250688 stress="-0.13827536025920772 3.1995224081102756e-07 -1.4167620289369785e-05 3.1995224081102756e-07 -0.0144495791908637 0.03866897430388469 -1.4167620289369785e-05 0.03866897430388469 -0.029555161469249174" free_energy=-23.28250734 pbc="T T T" -Sc 0.88463860 3.40734684 0.60942445 -0.00077193 0.00082790 -0.00112321 -Li 2.95663616 0.45454798 2.45364434 -0.00027595 0.00194053 -0.00302340 -S 2.95658307 2.52008329 1.21533638 0.00003691 -0.00135405 0.00402104 -S 0.88453516 0.89746273 3.05276461 0.00101098 -0.00141438 0.00012557 -4 -Lattice="3.07910276 -2.1e-07 -1.43422334 0.0 5.72783483 -2.5e-07 0.0 0.0 4.2055354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.51398238 stress="-0.019820253646032984 0.014278644334840615 0.032433888645842866 0.014278644334840615 -0.10841076548930753 0.018142813527940355 0.032433888645842866 0.018142813527940355 0.06879552149185873" free_energy=-21.53490256 pbc="T T T" -Sc 1.58050185 4.49676728 2.83257709 1.00848305 -2.59687406 0.43598406 -Li 2.14331780 1.23038752 2.61764513 0.39481163 1.49484150 -0.27790873 -S 0.08777238 0.25856162 1.90474918 -1.41849887 -0.33338908 -0.06109982 -S 0.00000000 2.86391741 1.68221429 0.01520419 1.43542164 -0.09697551 -4 -Lattice="3.07910276 -2.1e-07 -1.43422334 0.0 5.72783483 -2.5e-07 0.0 0.0 4.2055354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.98743628 stress="-0.01949973000130299 3.4292055748863916e-05 0.04015033504101422 3.4292055748863916e-05 -0.07320043495044863 -2.5047319676879412e-05 0.04015033504101422 -2.5047319676879412e-05 0.06520446980298367" free_energy=-22.03882235 pbc="T T T" -Sc 1.35281590 4.36060148 3.12739611 0.00513571 -0.00244611 0.00075371 -Li 2.84106890 1.49643200 2.40975124 -0.00802119 0.00051185 -0.00052453 -S -0.19130893 0.10494678 1.75039976 0.00055313 -0.00095905 0.00055145 -S -0.19098387 2.88765358 1.74963859 0.00233235 0.00289332 -0.00078063 -4 -Lattice="3.3464666 0.00073686 -1.41004144 0.00122672 6.7601253 -0.00032568 -0.27978215 -0.00015062 3.59752517" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.37168564 stress="-1.7712753782307598e-05 -7.888574727603465e-06 1.0841345313931073e-05 -7.888574727603465e-06 -3.774864719334195e-06 -8.933253559057301e-06 1.0841345313931073e-05 -8.933253559057301e-06 -1.9265822256592e-05" free_energy=-23.38215131 pbc="T T T" -Sc 1.20699646 5.14636005 2.59896632 0.00070133 0.00000704 0.00011320 -Li 2.87181577 1.76672060 1.89332672 -0.00089445 -0.00005984 0.00041050 -S 3.01870888 0.02833797 0.09568819 -0.00046221 0.00047291 -0.00068678 -S 3.02053560 3.50512617 0.09533504 0.00065533 -0.00042011 0.00016308 -4 -Lattice="4.16732845 -1.8e-07 -1.8e-07 0.0 4.16732845 -1.8e-07 0.0 0.0 4.16732845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.27946908 stress="-0.11856077753472109 0.01903175132138341 0.011904282282234635 0.01903175132138341 -0.16052847887742688 0.06507362159481588 0.011904282282234635 0.06507362159481588 0.030895536139632078" free_energy=-19.31172214 pbc="T T T" -Sc 0.46018666 0.19521898 0.78105926 0.49787566 0.42258616 -1.34844780 -Li 2.79635515 1.79309955 1.77957265 -0.28800359 5.16148770 -1.06017127 -S 2.79077143 0.11519621 2.43783118 -0.21641467 -2.43578001 1.56771121 -S 0.83346569 2.91712996 2.50039724 0.00654260 -3.14829384 0.84090786 -4 -Lattice="4.16732845 -1.8e-07 -1.8e-07 0.0 4.16732845 -1.8e-07 0.0 0.0 4.16732845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.11675001 stress="-0.04514916393167732 8.364528495808644e-05 0.0017876516688714874 8.364528495808644e-05 -0.043046393871084505 -0.00010774646674959146 0.0017876516688714874 -0.00010774646674959146 0.1318081777242221" free_energy=-21.16523937 pbc="T T T" -Sc 0.60028316 0.21783873 0.59549720 0.00892727 -0.00107257 0.00346284 -Li 2.76521400 2.29638434 1.62839437 0.00054356 0.00105746 -0.00056437 -S 2.80894553 0.21146609 2.63821703 -0.00572055 0.00226702 -0.00095379 -S 0.70633629 2.29495550 2.63675168 -0.00375028 -0.00225191 -0.00194469 -4 -Lattice="4.53028258 -1.173e-05 0.00171353 -7.54e-06 4.53029289 -0.00016193 -0.00120401 1.419e-05 3.27567354" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.03257206 stress="8.581194995302731e-06 -1.2792846764775363e-06 -2.7759486327913344e-06 -1.2792846764775363e-06 8.201424131029237e-06 2.6371000207769352e-06 -2.7759486327913344e-06 2.6371000207769352e-06 9.9357959624023e-07" free_energy=-23.07191351 pbc="T T T" -Sc 0.73734403 0.23188290 0.45959668 0.00035448 -0.00011008 -0.00047825 -Li 3.00218381 2.49705101 1.27322498 -0.00016592 -0.00001155 0.00097366 -S 3.00168858 0.23191156 2.08255892 0.00005412 0.00013417 -0.00028847 -S 0.73666941 2.49709200 2.08163420 -0.00024268 -0.00001254 -0.00020694 -4 -Lattice="3.04202444 -3.25180819 -2.07304944 0.0 4.45288325 -2.07304944 0.0 0.0 4.91179226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.96698501 stress="-0.05953404866335696 0.003614341574344361 0.029269276621066022 0.003614341574344361 -0.043550138807517916 -0.09772473041818587 0.029269276621066022 -0.09772473041818587 0.01325482586270429" free_energy=-19.99072179 pbc="T T T" -Sc 1.30036564 2.03448324 -0.49693133 0.44327518 -0.86271367 0.29358398 -Li 0.72093120 0.16460699 1.93730829 0.33503301 0.55000156 0.00110924 -S 0.37380917 3.73594002 2.63649793 -1.18997953 1.53022824 1.70706437 -S 2.43361955 -1.40614837 -0.97299832 0.41167135 -1.21751614 -2.00175759 -4 -Lattice="3.04202444 -3.25180819 -2.07304944 0.0 4.45288325 -2.07304944 0.0 0.0 4.91179226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.83456579 stress="-0.05530534735037872 0.025973862163349327 0.01675163439009533 0.025973862163349327 -0.060061050673646185 -0.08264641920931469 0.01675163439009533 -0.08264641920931469 0.01712900667361929" free_energy=-20.88856617 pbc="T T T" -Sc 1.20717702 1.90357380 -0.43593003 0.00262874 0.00107208 0.00102934 -Li 1.20632669 0.41022136 1.90318979 0.00145078 0.00637350 0.00032648 -S 0.09170949 3.92903833 2.61760611 0.00073229 -0.00223168 0.00449093 -S 2.32351235 -1.71395160 -0.98098928 -0.00481182 -0.00521390 -0.00584675 -4 -Lattice="1.93330995 -2.39866418 -1.85702222 1.67149147 4.03032415 -0.97635278 1.4861112 -0.13951763 4.21469167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.80906606 stress="-9.499633063176452e-06 -6.58572835417572e-06 2.4581890341362296e-05 -6.58572835417572e-06 3.806852453604346e-05 -1.0967092998290242e-05 2.4581890341362296e-05 -1.0967092998290242e-05 -2.050002451265328e-05" free_energy=-21.83003141 pbc="T T T" -Sc 2.53964765 1.98133545 0.05173136 0.00029601 -0.00010143 -0.00000086 -Li 2.45987435 0.27504271 2.18210253 -0.00026384 0.00076253 0.00056962 -S 2.64041933 3.05008155 2.51987577 -0.00007281 -0.00039081 -0.00011584 -S 2.36618364 -0.65272526 -0.46805456 0.00004065 -0.00027030 -0.00045292 -4 -Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.19994365 stress="-0.8196844446239969 0.1424466629940229 0.01406967399058929 0.1424466629940229 -0.9197596315967914 0.024997460729393264 0.01406967399058929 0.024997460729393264 -0.28949570363747007" free_energy=-10.21677753 pbc="T T T" -Li 2.29284027 2.77271774 3.45518437 1.19224013 1.16477577 0.24897186 -S 2.42312426 1.89560079 1.68746744 2.27694188 -3.53661724 -2.18445256 -S 0.37205231 1.12073728 2.11852498 -1.27110575 -4.42813373 8.97835891 -Sc 0.73604195 2.94416785 1.47208408 -2.19807626 6.79997520 -7.04287820 -4 -Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.41761888 stress="-0.38975863192797877 -5.825764075460912e-05 -2.6535151897780084e-07 -5.825764075460912e-05 -0.14386252630181934 3.220746035741929e-05 -2.6535151897780084e-07 3.220746035741929e-05 -0.38884817101433017" free_energy=-20.42806073 pbc="T T T" -Li 2.37582904 3.10480305 3.10355904 0.00277827 -0.00485212 -0.00177296 -S 2.37611326 1.73969552 1.26323940 -0.00106997 0.00228618 0.00052596 -S 0.53630615 0.78621331 3.10329016 -0.00337222 -0.00099405 -0.00006266 -Sc 0.53581035 3.10251183 1.26317226 0.00166393 0.00355999 0.00130966 -4 -Lattice="3.68020976 -1.6e-07 -1.6e-07 0.0 3.68020976 -1.6e-07 0.0 0.0 3.68020976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.41761888 stress="-0.38975863192797877 -5.825764075460912e-05 -2.6535151897780084e-07 -5.825764075460912e-05 -0.14386252630181934 3.220746035741929e-05 -2.6535151897780084e-07 3.220746035741929e-05 -0.38884817101433017" free_energy=-20.42806073 pbc="T T T" -Li 2.37582904 3.10480305 3.10355904 0.00277827 -0.00485212 -0.00177296 -S 2.37611326 1.73969552 1.26323940 -0.00106997 0.00228618 0.00052596 -S 0.53630615 0.78621331 3.10329016 -0.00337222 -0.00099405 -0.00006266 -Sc 0.53581035 3.10251183 1.26317226 0.00166393 0.00355999 0.00130966 -4 -Lattice="3.62575243 -1.6e-07 -1.6e-07 0.0 3.62575243 -1.6e-07 0.0 0.0 3.77942614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.81651342 stress="-1.3479081812164215 0.06452002951359008 -0.1417607956896733 0.06452002951359008 -1.3183240517049495 0.20049382057491577 -0.1417607956896733 0.20049382057491577 -0.14685748348550612" free_energy=-3.83185469 pbc="T T T" -Li 0.89795613 1.58166397 2.13902458 -0.86398930 -2.59594522 3.42465448 -S 2.82740765 0.47502921 1.67197981 5.26257383 19.87829449 -3.72159826 -S 2.66268504 2.52149232 2.10157863 11.73055022 -20.11451129 11.88411036 -Sc 1.08772573 3.26317725 1.51177064 -16.12913475 2.83216202 -11.58716658 -4 -Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.07222115 stress="-1.3135545614996906 -0.034280649459592964 -0.05206882208051754 -0.034280649459592964 -1.129276821463403 0.2212108116164068 -0.05206882208051754 0.2212108116164068 -0.29973022483015377" free_energy=-6.09760597 pbc="T T T" -Li 0.45520384 2.13550830 2.51119411 -2.41460855 -1.95814421 2.95569163 -S 2.18057277 1.63868343 1.52528667 3.71456130 12.44605867 -11.25880299 -S 0.12683685 0.34948752 1.65267765 -9.13615037 1.15246754 -9.59997704 -Sc 1.78277201 0.00000006 2.30594541 7.83619763 -11.64038201 17.90308840 -4 -Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.87669229 stress="-0.3252345594081958 -1.9517823187549537e-07 -1.5047666834610198e-05 -1.9517823187549537e-07 -0.3259232895991588 4.6282225715523314e-05 -1.5047666834610198e-05 4.6282225715523314e-05 -0.0071169605035844505" free_energy=-18.90835891 pbc="T T T" -Li 0.24480551 1.92237057 2.56745962 0.00110918 -0.00215873 0.00917734 -S 2.02813635 1.92251019 1.11042319 -0.00364218 -0.00336255 -0.00570465 -S 0.24497662 0.13970681 1.11261196 0.00149924 0.00073386 -0.00318704 -Sc 2.02746699 0.13909175 3.20460907 0.00103376 0.00478742 -0.00028565 -4 -Lattice="3.56554402 -1.6e-07 -1.6e-07 0.0 3.56554402 -1.6e-07 0.0 0.0 3.84324223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.87669229 stress="-0.3252345594081958 -1.9517823187549537e-07 -1.5047666834610198e-05 -1.9517823187549537e-07 -0.3259232895991588 4.6282225715523314e-05 -1.5047666834610198e-05 4.6282225715523314e-05 -0.0071169605035844505" free_energy=-18.90835891 pbc="T T T" -Li 0.24480551 1.92237057 2.56745962 0.00110918 -0.00215873 0.00917734 -S 2.02813635 1.92251019 1.11042319 -0.00364218 -0.00336255 -0.00570465 -S 0.24497662 0.13970681 1.11261196 0.00149924 0.00073386 -0.00318704 -Sc 2.02746699 0.13909175 3.20460907 0.00103376 0.00478742 -0.00028565 -16 -Lattice="5.78415712 1.31437126 -0.18542564 0.0 7.00754378 1.31182485 0.0 0.0 8.53853927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.95319544 stress="-0.06001818375803378 -0.021357993192357035 0.003857358970145322 -0.021357993192357035 -0.06226008191917814 0.0013957655485469435 0.003857358970145322 0.0013957655485469435 -0.05005013518419705" free_energy=-72.08838481 pbc="T T T" -Sc 0.59679811 1.21966301 1.84669761 2.21935135 1.68113171 -0.02615248 -Sc 4.33811784 2.73766439 8.01588134 2.55926271 2.09997832 -0.04942287 -Sc 5.30214405 1.20484033 4.09929613 0.36930232 -0.25391123 -0.04230855 -Sc 4.82013091 4.01511931 5.37288687 1.87983163 0.41906197 -1.12278476 -S 0.96402621 4.89075776 8.67063999 -0.46925970 -0.11714717 -1.27606039 -S 0.00000000 4.67169588 5.85536445 2.29533654 1.02093545 1.99956002 -S 3.85610477 2.04417150 5.78737993 -2.21947967 -2.42541090 -0.37545374 -S 2.41006549 2.29954064 0.25069553 -4.04404995 -1.85795185 1.46055318 -S 2.41006549 6.38727449 1.72747160 0.67716569 2.02184025 0.85177252 -S 4.82013091 5.76700526 3.56620827 -0.97137900 0.34825398 0.47359616 -S 0.48201307 4.19726478 2.17286893 -0.11021115 -1.13225060 -0.68150677 -S 3.37409163 4.85445041 0.65706620 0.35156425 -0.24730957 -0.64930013 -Li 4.33811784 0.98577845 1.28402068 -1.13204605 -1.61609013 0.20373481 -Li 2.41006549 4.05142659 6.27101128 -1.52263132 0.05367969 0.61624926 -Li 3.85610477 3.21209541 3.15983758 -1.13758428 0.67334299 -1.46665343 -Li 0.96402621 0.80302384 7.19386382 1.25482664 -0.66815291 0.08417718 -16 -Lattice="5.78415712 1.31437126 -0.18542564 0.0 7.00754378 1.31182485 0.0 0.0 8.53853927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.95319544 stress="-0.06001818375803378 -0.021357993192357035 0.003857358970145322 -0.021357993192357035 -0.06226008191917814 0.0013957655485469435 0.003857358970145322 0.0013957655485469435 -0.05005013518419705" free_energy=-72.08838481 pbc="T T T" -Sc 0.59679811 1.21966301 1.84669761 2.21935135 1.68113171 -0.02615248 -Sc 4.33811784 2.73766439 8.01588134 2.55926271 2.09997832 -0.04942287 -Sc 5.30214405 1.20484033 4.09929613 0.36930232 -0.25391123 -0.04230855 -Sc 4.82013091 4.01511931 5.37288687 1.87983163 0.41906197 -1.12278476 -S 0.96402621 4.89075776 8.67063999 -0.46925970 -0.11714717 -1.27606039 -S 0.00000000 4.67169588 5.85536445 2.29533654 1.02093545 1.99956002 -S 3.85610477 2.04417150 5.78737993 -2.21947967 -2.42541090 -0.37545374 -S 2.41006549 2.29954064 0.25069553 -4.04404995 -1.85795185 1.46055318 -S 2.41006549 6.38727449 1.72747160 0.67716569 2.02184025 0.85177252 -S 4.82013091 5.76700526 3.56620827 -0.97137900 0.34825398 0.47359616 -S 0.48201307 4.19726478 2.17286893 -0.11021115 -1.13225060 -0.68150677 -S 3.37409163 4.85445041 0.65706620 0.35156425 -0.24730957 -0.64930013 -Li 4.33811784 0.98577845 1.28402068 -1.13204605 -1.61609013 0.20373481 -Li 2.41006549 4.05142659 6.27101128 -1.52263132 0.05367969 0.61624926 -Li 3.85610477 3.21209541 3.15983758 -1.13758428 0.67334299 -1.46665343 -Li 0.96402621 0.80302384 7.19386382 1.25482664 -0.66815291 0.08417718 -4 -Lattice="5.53804792 -2.4e-07 -2.4e-07 0.0 5.53804792 -2.4e-07 0.0 0.0 3.00762816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.59826207 stress="0.01944235891074613 0.016741499833274814 0.018121968441595675 0.016741499833274814 -0.1277801338205621 -0.01913657679931114 0.018121968441595675 -0.01913657679931114 0.05415407370423165" free_energy=-13.63497777 pbc="T T T" -Na 2.29004390 1.78211858 2.12700426 -4.98948408 0.56194561 1.06214549 -S 3.87663354 3.32282858 2.40610222 1.88790964 2.15462254 0.46030197 -S 3.87663354 0.55380462 1.50381389 3.38739912 -3.10884419 -1.54300439 -Sc 1.10760936 4.43043829 0.60152563 -0.28582468 0.39227603 0.02055692 -4 -Lattice="5.53804792 -2.4e-07 -2.4e-07 0.0 5.53804792 -2.4e-07 0.0 0.0 3.00762816" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.83137688 stress="0.10030175514592056 -0.00037569565813502104 -6.89015172028155e-06 -0.00037569565813502104 -0.03877118711105836 -0.003723467926414521 -6.89015172028155e-06 -0.003723467926414521 0.005500145954944646" free_energy=-14.94757343 pbc="T T T" -Na 1.79411819 1.82812682 2.04051305 -0.00011146 -0.00312418 0.00591843 -S 4.02450463 3.43171059 2.50124756 -0.00620267 0.00335451 -0.00039747 -S 4.03000651 0.23090353 1.55141451 -0.00001628 0.00125711 -0.00207917 -Sc 1.30229096 4.59844920 0.54527088 0.00633041 -0.00148743 -0.00344179 -4 -Lattice="3.36989856 -0.00100843 -0.00472133 0.00376866 7.23405861 1.4051682 0.0047961 0.51421432 3.29153145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.0131311 stress="-2.361319564200696e-05 4.7306894268719567e-07 -1.708020179843583e-06 4.7306894268719567e-07 -1.955887359307047e-05 -4.1000005334742685e-05 -1.708020179843583e-06 -4.1000005334742685e-05 -3.0177590517990415e-05" free_energy=-21.01978263 pbc="T T T" -Na 0.85844940 2.73826699 2.69085418 -0.00002284 0.00002033 0.00002208 -S 2.54560428 4.93192039 4.01530879 0.00000899 -0.00028581 0.00078603 -S 2.54089923 0.54354195 1.36176154 -0.00004971 0.00012195 -0.00029806 -Sc 0.85782657 6.09819096 1.74757734 0.00006356 0.00014352 -0.00051005 -4 -Lattice="3.0520281 -1.3e-07 -1.3e-07 0.0 3.20911435 -1.4e-07 0.0 0.0 4.88785047" Properties=species:S:1:pos:R:3:forces:R:3 energy=21.96769646 stress="-2.3687417719558326 0.14920761694215331 0.10521396268772717 0.14920761694215331 -2.655733837475055 0.0805883733065143 0.10521396268772717 0.0805883733065143 -0.3017049642870435" free_energy=21.95379541 pbc="T T T" -Li 0.53573137 0.40937874 3.71392751 -0.97758218 0.54562067 7.02371968 -S 2.74374091 2.67631425 2.21385500 -13.51252058 -8.48696609 7.68414888 -S 0.90014676 1.57964148 2.20047611 0.90783261 -10.12106854 5.39012241 -Sc 1.22081124 0.00000004 1.95514023 13.58227015 18.06241397 -20.09799097 -4 -Lattice="4.87017999 -2.8118001 -2.5e-07 0.0 5.62359964 -2.5e-07 0.0 0.0 3.26239977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.54305085 stress="0.05906832672589202 0.05243177906818699 -0.011535924279541204 0.05243177906818699 -0.10522972300383227 0.026762942189600576 -0.011535924279541204 0.026762942189600576 -0.022315426711287088" free_energy=-15.56613118 pbc="T T T" -Na 4.50126171 0.80759774 0.83631443 2.38991533 -3.81740804 0.82916548 -S 3.10775775 -1.12472008 1.95744010 -0.88346402 1.59388741 0.21665093 -S 3.40912599 2.53061964 0.32623960 -2.08313729 2.23782209 -1.24202456 -Sc 1.29018174 0.56235981 1.95744010 0.57668598 -0.01430145 0.19620815 -4 -Lattice="4.87017999 -2.8118001 -2.5e-07 0.0 5.62359964 -2.5e-07 0.0 0.0 3.26239977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.99050484 stress="0.08329119561947362 0.03729376428559106 1.4768827414411365e-05 0.03729376428559106 -0.06199576323888897 -4.524458730636347e-05 1.4768827414411365e-05 -4.524458730636347e-05 -0.021133470549016767" free_energy=-17.02431749 pbc="T T T" -Na 5.54314448 0.72487768 0.45398779 0.00764007 0.00210343 -0.00010201 -S 2.47724593 -0.87297511 2.08448219 -0.00188956 0.00620778 -0.00150285 -S 3.34442468 2.15767427 0.45289055 0.00158376 -0.00945107 -0.00123918 -Sc 0.94351205 0.76628029 2.08607370 -0.00733427 0.00113987 0.00284404 -4 -Lattice="3.58808835 -3.89199283 1.554e-05 -0.7668769 6.48556422 2.1e-05 -2.471e-05 -6.866e-05 3.82855191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68746625 stress="1.4001365210783634e-05 6.359891829473886e-06 -3.569431687964873e-06 6.359891829473886e-06 5.365326074791766e-06 -1.9844566190289525e-06 -3.569431687964873e-06 -1.9844566190289525e-06 8.085238438650922e-06" free_energy=-21.70178209 pbc="T T T" -Na -0.07127339 3.97389781 0.53245707 -0.00004022 0.00009973 0.00000856 -S 2.06615439 -1.17206404 2.44675302 0.00014155 -0.00008250 0.00000618 -S 1.70734599 2.03618150 0.53234992 0.00075472 0.00046496 0.00005515 -Sc 0.43016901 0.61446208 2.44706674 -0.00085604 -0.00048219 -0.00006989 -4 -Lattice="4.68343988 -2e-07 -2e-07 0.0 3.07176994 -1.3e-07 0.0 0.0 3.48467511" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.37522188 stress="-1.6303914835030404 0.07421337098941645 -0.2049226040734897 0.07421337098941645 -2.6276849373309745 -0.13775875844436739 -0.2049226040734897 -0.13775875844436739 -0.24108929718817682" free_energy=10.35436781 pbc="T T T" -Li 2.16582062 1.46665075 2.04073804 -4.20858059 -0.16262257 1.91774459 -S 0.16259718 3.02812091 1.93656858 45.49468374 8.16877297 20.25567049 -S 3.36442622 2.98020894 1.63250660 -49.34014298 10.79464255 -1.21687704 -Sc 4.21509589 1.53588516 1.39387029 8.05403984 -18.80079295 -20.95653804 -4 -Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.86557987 stress="-0.5231782481144042 0.017915289249238808 -0.08766143858713334 0.017915289249238808 -0.38584612021820863 0.21933431039864543 -0.08766143858713334 0.21933431039864543 -0.358299684845832" free_energy=-14.8787866 pbc="T T T" -Li 2.13808849 1.16970764 -1.37946721 -3.83673829 -3.54102603 -1.51216939 -S 0.03407033 0.18874659 1.98171523 5.21314220 -2.20983638 8.24581898 -S 1.24232903 2.75527216 2.35777213 -9.87358629 0.15269301 2.46451706 -Sc 3.06985074 -0.63289617 -1.02141231 8.49718239 5.59816940 -9.19816665 -4 -Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.14503544 stress="-0.12137506964300851 0.06703603707958938 0.01138531787518641 0.06703603707958938 -0.19677719460328802 0.007012429918238388 0.01138531787518641 0.007012429918238388 -0.2872729607364896" free_energy=-19.16170099 pbc="T T T" -Li 1.98953418 1.22127012 -1.40390478 -0.00243623 -0.00235503 -0.00158852 -S 0.37590387 0.06129169 2.01580979 0.00159722 0.00246948 0.00042612 -S 0.98536424 2.92577154 2.72908820 -0.00008929 -0.00211066 0.00160527 -Sc 3.13353626 -0.72750319 -1.40238537 0.00092830 0.00199621 -0.00044287 -4 -Lattice="3.41094527 -1.89960499 -1.35234896 0.0 3.90423447 -1.35234896 0.0 0.0 4.13181491" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.14503544 stress="-0.12137506964300851 0.06703603707958938 0.01138531787518641 0.06703603707958938 -0.19677719460328802 0.007012429918238388 0.01138531787518641 0.007012429918238388 -0.2872729607364896" free_energy=-19.16170099 pbc="T T T" -Li 1.98953418 1.22127012 -1.40390478 -0.00243623 -0.00235503 -0.00158852 -S 0.37590387 0.06129169 2.01580979 0.00159722 0.00246948 0.00042612 -S 0.98536424 2.92577154 2.72908820 -0.00008929 -0.00211066 0.00160527 -Sc 3.13353626 -0.72750319 -1.40238537 0.00092830 0.00199621 -0.00044287 -16 -Lattice="6.01205598 -3.47106261 -3e-07 0.0 6.94212451 -3e-07 0.0 0.0 8.37403585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.32336819 stress="-0.10580443833673997 0.013210276985212642 -0.012868870867498305 0.013210276985212642 -0.053594363695760656 -0.0017171811174140435 -0.012868870867498305 -0.0017171811174140435 -0.040769288505398724" free_energy=-74.42392698 pbc="T T T" -Sc 2.90566513 4.69008783 0.71939508 -3.27593043 1.06207911 1.70283009 -Sc 2.00401864 5.20659330 6.28052651 -1.87932256 3.94261053 0.19675438 -Sc 5.01004663 -1.73553139 2.79134496 -3.77106070 0.44331081 -1.36869166 -Sc 0.50100464 3.76031740 4.18701773 -2.40253394 2.37255960 1.22402793 -S 1.00200935 -0.57851045 -0.00000005 2.69082856 -0.75691517 -1.30803836 -S 5.51105134 1.44627563 6.28052641 0.00574381 -0.31508072 -1.01803913 -S 5.01004663 -2.89255216 0.69783604 2.29321838 -0.05696113 3.05175090 -S 0.00000000 1.73553113 5.58269052 -0.53601553 -0.49884097 -0.69832898 -S 4.00803734 -2.31404175 6.97836298 1.49871447 -1.17083472 -2.01613303 -S 3.00602799 0.57851018 6.28052664 -0.57089939 -0.00718347 0.15101383 -S 1.00200935 1.73553103 3.48918148 6.32850925 -2.89256004 -0.42343409 -S 1.00200935 5.20659329 2.09350866 -0.52804491 -0.70598727 1.91680276 -Li 0.00000000 6.36361416 4.18701765 0.14285013 0.60163317 0.30859306 -Li 4.50904199 -0.28925548 -0.00000032 0.04597767 0.88586074 -0.88672454 -Li 3.00602799 4.04957243 4.18701753 0.88373861 -0.95145466 -0.14096386 -Li 1.50301400 3.18180696 7.67619931 -0.92577341 -1.95223582 -0.69141930 -16 -Lattice="6.01205598 -3.47106261 -3e-07 0.0 6.94212451 -3e-07 0.0 0.0 8.37403585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.32336819 stress="-0.10580443833673997 0.013210276985212642 -0.012868870867498305 0.013210276985212642 -0.053594363695760656 -0.0017171811174140435 -0.012868870867498305 -0.0017171811174140435 -0.040769288505398724" free_energy=-74.42392698 pbc="T T T" -Sc 2.90566513 4.69008783 0.71939508 -3.27593043 1.06207911 1.70283009 -Sc 2.00401864 5.20659330 6.28052651 -1.87932256 3.94261053 0.19675438 -Sc 5.01004663 -1.73553139 2.79134496 -3.77106070 0.44331081 -1.36869166 -Sc 0.50100464 3.76031740 4.18701773 -2.40253394 2.37255960 1.22402793 -S 1.00200935 -0.57851045 -0.00000005 2.69082856 -0.75691517 -1.30803836 -S 5.51105134 1.44627563 6.28052641 0.00574381 -0.31508072 -1.01803913 -S 5.01004663 -2.89255216 0.69783604 2.29321838 -0.05696113 3.05175090 -S 0.00000000 1.73553113 5.58269052 -0.53601553 -0.49884097 -0.69832898 -S 4.00803734 -2.31404175 6.97836298 1.49871447 -1.17083472 -2.01613303 -S 3.00602799 0.57851018 6.28052664 -0.57089939 -0.00718347 0.15101383 -S 1.00200935 1.73553103 3.48918148 6.32850925 -2.89256004 -0.42343409 -S 1.00200935 5.20659329 2.09350866 -0.52804491 -0.70598727 1.91680276 -Li 0.00000000 6.36361416 4.18701765 0.14285013 0.60163317 0.30859306 -Li 4.50904199 -0.28925548 -0.00000032 0.04597767 0.88586074 -0.88672454 -Li 3.00602799 4.04957243 4.18701753 0.88373861 -0.95145466 -0.14096386 -Li 1.50301400 3.18180696 7.67619931 -0.92577341 -1.95223582 -0.69141930 -4 -Lattice="4.02793302 -2.1e-07 -0.65107703 0.0 4.38444951 -1.9e-07 0.0 0.0 4.76222644" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89612094 stress="-0.21088817301633667 0.00015558807110512547 -0.01971440944771025 0.00015558807110512547 -0.07414680984464907 -0.05291323785992422 -0.01971440944771025 -0.05291323785992422 -0.07027907185649529" free_energy=-17.89617179 pbc="T T T" -Sc 2.79540626 2.71466623 3.69783856 -1.36343454 1.71422044 -3.54101588 -S 2.81955311 3.50755946 0.97291386 1.05941786 2.40536945 4.86148725 -S 0.80558660 2.19222471 -0.13021550 1.39413376 -3.53273354 -0.14306602 -Na 1.28563465 0.87688979 2.38111323 -1.09011709 -0.58685635 -1.17740535 -4 -Lattice="4.02793302 -2.1e-07 -0.65107703 0.0 4.38444951 -1.9e-07 0.0 0.0 4.76222644" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.08235574 stress="-0.013407932653063965 5.429719724443504e-05 -0.029305973786182965 5.429719724443504e-05 -0.016722729817778653 5.0356895084210185e-05 -0.029305973786182965 5.0356895084210185e-05 -0.05915184042735471" free_energy=-21.08236866 pbc="T T T" -Sc 2.93258328 3.06870166 3.94958969 0.00191728 -0.00219224 -0.00113152 -S 2.93369132 3.58878309 1.56824448 0.00175215 -0.00247025 -0.00192652 -S 0.91889300 1.67976595 -0.48841801 -0.00153047 -0.00378199 -0.00133625 -Na 0.92101303 0.95408944 1.89223394 -0.00213897 0.00844448 0.00439430 -4 -Lattice="4.11478321 -0.00111 -0.34527853 -0.00125601 4.66618983 5.112e-05 0.40397341 -4.746e-05 4.86796428" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.48023031 stress="1.8320058861765164e-05 5.560785174577926e-06 9.864049815000272e-06 5.560785174577926e-06 1.509243717957016e-05 -9.82781785452452e-07 9.864049815000272e-06 -9.82781785452452e-07 1.9999624001503842e-05" free_energy=-21.48023109 pbc="T T T" -Sc 3.37111956 3.22201278 4.26977101 0.00012487 0.00049166 -0.00012215 -S 3.16888874 3.80498475 1.83579498 -0.00013374 -0.00038787 -0.00007305 -S 1.31329019 1.88252847 4.44235627 -0.00033692 -0.00047686 0.00009774 -Na 1.11317403 0.97661437 2.00819173 0.00034578 0.00037307 0.00009745 -4 -Lattice="4.80329638 -1.9256323 1.40111669 0.0 4.43422629 0.13266997 0.0 0.0 3.66587113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18164004 stress="-0.23732406038364284 -0.1062541921033629 -0.08408380303460736 -0.1062541921033629 -0.17039327018995284 -0.08934642023956314 -0.08408380303460736 -0.08934642023956314 -0.06241817187425033" free_energy=-18.18613583 pbc="T T T" -Sc 0.22784115 1.76460726 1.07765722 -0.63521613 -8.83875145 -0.83177476 -Li 3.31737546 1.57460627 2.17861371 -0.63076353 -0.04995166 0.26472174 -S 1.16459533 3.32583724 1.84405585 0.52449385 7.99493580 4.48677271 -S 3.36230747 -0.86917055 1.28103382 0.74148580 0.89376731 -3.91971969 -4 -Lattice="4.80329638 -1.9256323 1.40111669 0.0 4.43422629 0.13266997 0.0 0.0 3.66587113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.50224652 stress="-0.04231054004904376 -0.02480941943226738 0.012567727551751328 -0.02480941943226738 0.04491594478146064 -0.0016336430553412307 0.012567727551751328 -0.0016336430553412307 0.026841643075859317" free_energy=-22.50338427 pbc="T T T" -Sc 0.45068038 1.30546211 1.03801474 0.00155256 -0.00073368 -0.00520183 -Li 3.34270766 1.67468098 2.35101718 -0.00339559 0.00528167 -0.00153461 -S 0.77817849 3.45720939 2.27155955 -0.00289326 -0.00242361 0.00365485 -S 3.50055282 -0.64147220 0.72076911 0.00473628 -0.00212438 0.00308158 -4 -Lattice="6.09853425 -1.01148272 1.48813007 0.55749779 3.58394198 0.06459057 0.08374249 -0.07406104 3.34730411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.40334033 stress="-2.686407942871413e-06 -5.9426157368629605e-06 3.627708658673245e-06 -5.9426157368629605e-06 -1.1849885807546045e-05 -1.2317805505204386e-06 3.627708658673245e-06 -1.2317805505204386e-06 -9.728140953784164e-07" free_energy=-24.40673785 pbc="T T T" -Sc 0.58606000 0.84891559 0.72983802 0.00031714 -0.00014762 -0.00024118 -Li 4.24535715 2.05543685 2.32804237 -0.00037903 0.00033816 0.00079588 -S 1.85203172 2.45575072 2.40688992 0.00021476 -0.00007688 0.00004455 -S 4.87047647 0.09016141 3.94501160 -0.00015287 -0.00011366 -0.00059926 -4 -Lattice="2.87083139 -1.19431185 -0.94825009 0.0 5.31037632 0.40855984 0.0 0.0 4.32651894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.89601653 stress="-0.27994344019702727 -0.06946358931041519 0.1445129547043257 -0.06946358931041519 -0.368546384077907 0.143423405751147 0.1445129547043257 0.143423405751147 -0.3136173869264839" free_energy=-12.9188861 pbc="T T T" -Sc 2.52994525 2.47314807 2.08601006 -2.71387589 -10.62620004 10.20574560 -Li 0.51540713 1.49963129 2.27762795 0.14151075 -0.48752843 -0.73689558 -S 1.98304745 -0.75471718 2.27575945 -0.76325702 2.47173199 5.45747334 -S 0.28708314 4.89876988 1.76048454 3.33562216 8.64199648 -14.92632336 -4 -Lattice="2.87083139 -1.19431185 -0.94825009 0.0 5.31037632 0.40855984 0.0 0.0 4.32651894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75403761 stress="-0.2166149369828578 0.015349845866381525 0.0640481337374412 0.015349845866381525 -0.07677201523423953 -0.002348538570061751 0.0640481337374412 -0.002348538570061751 -0.06287486398952702" free_energy=-17.82816359 pbc="T T T" -Sc 2.52940063 2.37517256 2.32808803 0.00602538 -0.00180928 -0.00274325 -Li 0.61321191 1.03729156 2.73795358 0.00285466 -0.00031187 0.00012425 -S 1.63717399 -0.74775256 2.29186261 -0.00250136 0.00122565 -0.00259205 -S 0.53569648 5.45212048 1.04197778 -0.00637869 0.00089550 0.00521105 -4 -Lattice="3.51790846 -1.26008522 -1.18609593 0.24620962 6.39586982 0.35211119 -0.41682684 -0.09912521 4.35693084" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.78789026 stress="-0.0006857446524537378 7.966996169015625e-05 -9.0715666495887e-05 7.966996169015625e-05 3.954813668942535e-05 0.00010778834103431702 -9.0715666495887e-05 0.00010778834103431702 0.00014501149060831435" free_energy=-19.85621525 pbc="T T T" -Sc 3.35214937 3.24810473 2.37383917 0.01782836 0.00790466 0.04088951 -Li 0.55157224 1.18546077 2.68680566 0.01408151 -0.00628445 -0.00280405 -S 1.95372228 5.30734737 2.43129130 -0.02729497 -0.04537649 -0.02425871 -S 0.23312616 0.15084377 0.42357599 -0.00461489 0.04375627 -0.01382675 -4 -Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.77477122 stress="-0.329478142082998 0.0736550379077907 -0.034391391051809814 0.0736550379077907 -0.7218723163570457 0.05157729449249994 -0.034391391051809814 0.05157729449249994 -0.04614995899957648" free_energy=-12.799321 pbc="T T T" -Sc 2.17276074 0.64698559 1.91112581 -3.75452605 5.89106494 -7.20988945 -Li 0.18018742 3.40779134 2.27688475 -0.12832765 -0.41752086 -0.73030834 -S 4.45846535 1.63278155 2.54889769 5.22764759 -4.39851280 1.21128281 -S 2.79543744 2.49919697 2.52145434 -1.34479390 -1.07503128 6.72891497 -4 -Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.05371224 stress="-0.10976504252208347 1.6156988976080807e-05 0.007699575227755066 1.6156988976080807e-05 -0.08907569435056382 6.116029826416501e-05 0.007699575227755066 6.116029826416501e-05 0.11058134461576086" free_energy=-21.09113964 pbc="T T T" -Sc 2.11896324 1.15379676 1.40661106 0.00004590 0.00203984 -0.00073147 -Li -0.11553417 2.93926496 1.72803365 0.00203043 0.00088183 0.00170526 -S 4.96836027 1.15451880 3.08638198 -0.00151828 -0.00258811 -0.00717046 -S 2.63506166 2.93917494 3.03733594 -0.00055806 -0.00033356 0.00619667 -4 -Lattice="4.6590624 -2e-07 -2e-07 0.0 3.5702812 -1.6e-07 0.0 0.0 4.20242352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.05371224 stress="-0.10976504252208347 1.6156988976080807e-05 0.007699575227755066 1.6156988976080807e-05 -0.08907569435056382 6.116029826416501e-05 0.007699575227755066 6.116029826416501e-05 0.11058134461576086" free_energy=-21.09113964 pbc="T T T" -Sc 2.11896324 1.15379676 1.40661106 0.00004590 0.00203984 -0.00073147 -Li -0.11553417 2.93926496 1.72803365 0.00203043 0.00088183 0.00170526 -S 4.96836027 1.15451880 3.08638198 -0.00151828 -0.00258811 -0.00717046 -S 2.63506166 2.93917494 3.03733594 -0.00055806 -0.00033356 0.00619667 -4 -Lattice="2.83787756 -1.6384496 -1.4e-07 0.0 3.27689886 -1.4e-07 0.0 0.0 7.33158524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.85248691 stress="-0.310293932364189 -0.10021013854878989 0.04184776185694296 -0.10021013854878989 -0.21509021007804238 0.03800476657785469 0.04184776185694296 0.03800476657785469 -0.4456606468601892" free_energy=-12.88415428 pbc="T T T" -Sc 2.18579661 -1.08745552 6.21947580 -0.87897116 -1.52172349 11.70411746 -Li 0.79852744 1.84189021 3.69220569 -0.10231074 3.15212398 -1.95948611 -S 2.38102079 -0.82276884 4.31922427 0.06808527 0.08748010 -4.01651648 -S 1.70272654 0.32768998 2.93263447 0.91319663 -1.71788059 -5.72811487 -4 -Lattice="2.83787756 -1.6384496 -1.4e-07 0.0 3.27689886 -1.4e-07 0.0 0.0 7.33158524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.17978435 stress="-0.1151311699255074 -0.017934313512609212 -0.0040744824479715695 -0.017934313512609212 -0.09463334203709285 0.00659729010071447 -0.0040744824479715695 0.00659729010071447 0.05605644263187092" free_energy=-23.1984703 pbc="T T T" -Sc 2.93959719 -1.96782133 6.98802629 0.00366442 -0.00282309 -0.00309171 -Li 0.46526424 2.32240085 3.35737550 -0.00409714 0.00214845 0.00834313 -S 2.01004663 -0.35387261 5.36126652 -0.00671252 -0.00169848 -0.00213393 -S 1.65316332 0.25864892 1.45687178 0.00714524 0.00237313 -0.00311749 -4 -Lattice="3.17929029 -1.91279105 -0.16931829 -0.06657093 3.70977605 0.1688986 -0.18393612 0.31774943 6.74490769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.26165546 stress="-2.2162974755098862e-07 1.5158384964994244e-05 -9.523144828053655e-06 1.5158384964994244e-05 -1.732435715242213e-05 4.785533567561093e-06 -9.523144828053655e-06 4.785533567561093e-06 3.715976080731486e-06" free_energy=-24.26174015 pbc="T T T" -Sc -0.11810711 3.63166076 6.57638184 -0.00018179 0.00089965 -0.00011335 -Li 0.25269928 2.99113514 3.19653629 -0.00012507 -0.00096673 0.00004357 -S 2.06923076 -0.15765312 4.86499380 0.00025866 0.00025889 -0.00021037 -S 1.94994395 0.05069145 1.29240101 0.00004821 -0.00019181 0.00028015 -4 -Lattice="3.54237044 -1.5e-07 -1.5e-07 0.0 3.09455266 -1.4e-07 0.0 0.0 4.44896769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.36932274 stress="-0.9291021779276235 0.055226385088442305 -0.17506379205555314 0.055226385088442305 -1.7761706934526755 -0.07881844937728853 -0.17506379205555314 -0.07881844937728853 -0.42823677172209057" free_energy=-0.38920192 pbc="T T T" -Li 3.03135478 2.77528899 3.60432296 0.48740391 -0.58898029 5.64194387 -S 0.11155835 0.64704880 2.17228759 -7.93532595 9.16482942 6.56161616 -S 0.29197478 2.28470723 1.69139957 -4.17882490 -9.10733799 -21.32325084 -Sc 1.77118522 1.54727641 2.66938078 11.62674694 0.53148886 9.11969081 -4 -Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.50457532 stress="-0.34988772238487037 -0.09661061422972925 -0.0018471647205301675 -0.09661061422972925 -0.4646588096375248 0.002421232684111327 -0.0018471647205301675 0.002421232684111327 -0.4616630267770788" free_energy=-15.53663353 pbc="T T T" -Li 2.34250034 2.15219685 -0.31167341 -1.41921062 -0.24738975 -4.04989994 -S 2.34978167 0.56618497 2.13352937 4.44276922 -0.24483640 2.12939933 -S 2.35791808 2.43740511 1.41552211 -0.54015806 1.51623482 3.10869274 -Sc 0.33305415 0.00000002 2.03991756 -2.48340054 -1.02400867 -1.18819213 -4 -Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.27524428 stress="-0.2742413251921046 -0.10466191893767023 -0.018179552866934456 -0.10466191893767023 -0.6228768626218616 0.10247538735025337 -0.018179552866934456 0.10247538735025337 -0.38166115501964515" free_energy=-15.29793116 pbc="T T T" -Li 2.79762134 2.02909628 -0.36090291 -0.00644717 -0.00097086 0.00148922 -S 2.05254150 0.61620306 2.17156444 0.00041745 -0.00205340 0.00442807 -S 2.53708856 2.50524249 1.52280658 0.00372879 0.00089320 -0.00292474 -Sc -0.00399715 0.00524511 1.94382756 0.00230092 0.00213107 -0.00299255 -4 -Lattice="3.33054152 -2.4e-07 -1.75477774 0.0 4.03669065 -1.8e-07 0.0 0.0 3.72887957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.27524428 stress="-0.2742413251921046 -0.10466191893767023 -0.018179552866934456 -0.10466191893767023 -0.6228768626218616 0.10247538735025337 -0.018179552866934456 0.10247538735025337 -0.38166115501964515" free_energy=-15.29793116 pbc="T T T" -Li 2.79762134 2.02909628 -0.36090291 -0.00644717 -0.00097086 0.00148922 -S 2.05254150 0.61620306 2.17156444 0.00041745 -0.00205340 0.00442807 -S 2.53708856 2.50524249 1.52280658 0.00372879 0.00089320 -0.00292474 -Sc -0.00399715 0.00524511 1.94382756 0.00230092 0.00213107 -0.00299255 -4 -Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.12355673 stress="-0.7947832740463867 0.04784024028619755 -0.03811730201100186 0.04784024028619755 -0.6857233542650382 -0.0013271450615340299 -0.03811730201100186 -0.0013271450615340299 -0.26959941564639767" free_energy=-8.14868516 pbc="T T T" -Li 4.10137890 0.74914205 3.85335869 -1.03344271 -0.73461809 -0.97129542 -S 3.27998808 2.54255304 2.04075725 1.04304184 -5.12961172 0.59327767 -S 2.25612862 0.85784621 2.28127872 0.73590720 3.18258353 5.54199076 -Sc 0.41492476 0.93897238 1.64158429 -0.74550634 2.68164628 -5.16397301 -4 -Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.00127441 stress="-0.9027486940346197 -0.0003626493561676618 4.164524006515824e-05 -0.0003626493561676618 -0.7089986399207356 2.8885704234587717e-08 4.164524006515824e-05 2.8885704234587717e-08 -0.22932538225188911" free_energy=-7.0767338 pbc="T T T" -Li 4.31139846 0.88165571 3.99376899 0.00351895 0.00622321 0.00331091 -S 3.20402772 2.44560287 1.94059518 -0.00012782 -0.00204106 -0.00463243 -S 2.22818285 0.88086988 1.94044188 -0.00120117 -0.00252056 -0.00198131 -Sc 0.30881132 0.88038523 1.94217289 -0.00218996 -0.00166159 0.00330283 -4 -Lattice="4.14924761 -1.8e-07 -1.8e-07 0.0 3.12990788 -1.4e-07 0.0 0.0 4.10396056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.00127441 stress="-0.9027486940346197 -0.0003626493561676618 4.164524006515824e-05 -0.0003626493561676618 -0.7089986399207356 2.8885704234587717e-08 4.164524006515824e-05 2.8885704234587717e-08 -0.22932538225188911" free_energy=-7.0767338 pbc="T T T" -Li 4.31139846 0.88165571 3.99376899 0.00351895 0.00622321 0.00331091 -S 3.20402772 2.44560287 1.94059518 -0.00012782 -0.00204106 -0.00463243 -S 2.22818285 0.88086988 1.94044188 -0.00120117 -0.00252056 -0.00198131 -Sc 0.30881132 0.88038523 1.94217289 -0.00218996 -0.00166159 0.00330283 -16 -Lattice="5.92925006 -2.6e-07 -2.6e-07 0.0 6.51557164 -2.8e-07 0.0 0.0 8.30375388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.96538504 stress="-0.0559615195141412 -0.021977301655056083 -0.013220984106872821 -0.021977301655056083 -0.06337717087601633 -0.0016821327405553417 -0.013220984106872821 -0.0016821327405553417 -0.05492347840281255" free_energy=-78.04147992 pbc="T T T" -Sc 2.98675714 3.99854539 5.43151899 -1.82669563 -3.18909410 -0.62073973 -Sc 0.98820836 2.17185715 4.15187680 -1.84048694 -0.79135073 3.04365861 -Sc 4.44693754 5.42964282 7.61177399 -1.44576697 1.18079516 -0.10487290 -Sc 4.44693754 5.97260716 2.07593802 -0.73338129 1.53195737 2.04009459 -S 0.49410415 -0.00000002 -0.00000002 -0.58385402 -1.57526141 0.71281958 -S 2.47052088 4.88667862 1.38395869 1.11050193 0.97454716 0.19948152 -S 1.48231252 2.17185713 2.07593831 1.35468254 0.50422893 -2.67619370 -S 1.48231252 2.71482147 6.91979469 -0.98585460 -0.44032376 -0.07962342 -S 0.00000000 1.08592863 6.22781536 -1.26429178 -0.07157178 -0.96033940 -S 4.94104170 1.62889269 2.76791765 -0.84396017 1.16003657 0.41633853 -S 4.44693754 5.42964282 4.84385597 3.29444515 2.64034550 -1.49878820 -S 3.45872918 3.25778567 7.61177413 2.36766183 -0.72822685 0.64748140 -Li 5.43514591 3.80074986 1.38395861 0.66336555 -2.15821965 -0.38141304 -Li 2.47052088 0.54296417 6.22781528 -0.19345982 0.26816681 0.12328187 -Li 0.98820836 4.88667869 3.45989722 0.45160004 0.60197531 -0.51245237 -Li 0.49410415 4.88667871 6.22781518 0.47549418 0.09199547 -0.34873332 -16 -Lattice="5.92925006 -2.6e-07 -2.6e-07 0.0 6.51557164 -2.8e-07 0.0 0.0 8.30375388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.96538504 stress="-0.0559615195141412 -0.021977301655056083 -0.013220984106872821 -0.021977301655056083 -0.06337717087601633 -0.0016821327405553417 -0.013220984106872821 -0.0016821327405553417 -0.05492347840281255" free_energy=-78.04147992 pbc="T T T" -Sc 2.98675714 3.99854539 5.43151899 -1.82669563 -3.18909410 -0.62073973 -Sc 0.98820836 2.17185715 4.15187680 -1.84048694 -0.79135073 3.04365861 -Sc 4.44693754 5.42964282 7.61177399 -1.44576697 1.18079516 -0.10487290 -Sc 4.44693754 5.97260716 2.07593802 -0.73338129 1.53195737 2.04009459 -S 0.49410415 -0.00000002 -0.00000002 -0.58385402 -1.57526141 0.71281958 -S 2.47052088 4.88667862 1.38395869 1.11050193 0.97454716 0.19948152 -S 1.48231252 2.17185713 2.07593831 1.35468254 0.50422893 -2.67619370 -S 1.48231252 2.71482147 6.91979469 -0.98585460 -0.44032376 -0.07962342 -S 0.00000000 1.08592863 6.22781536 -1.26429178 -0.07157178 -0.96033940 -S 4.94104170 1.62889269 2.76791765 -0.84396017 1.16003657 0.41633853 -S 4.44693754 5.42964282 4.84385597 3.29444515 2.64034550 -1.49878820 -S 3.45872918 3.25778567 7.61177413 2.36766183 -0.72822685 0.64748140 -Li 5.43514591 3.80074986 1.38395861 0.66336555 -2.15821965 -0.38141304 -Li 2.47052088 0.54296417 6.22781528 -0.19345982 0.26816681 0.12328187 -Li 0.98820836 4.88667869 3.45989722 0.45160004 0.60197531 -0.51245237 -Li 0.49410415 4.88667871 6.22781518 0.47549418 0.09199547 -0.34873332 -4 -Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.09032616 stress="-1.247613984082422 -0.038015104333246307 0.011826911548951746 -0.038015104333246307 -1.1667285358880204 -0.038637801673257324 0.011826911548951746 -0.038637801673257324 -0.1654371324727297" free_energy=-8.11397285 pbc="T T T" -Li 0.58223348 0.52878968 3.70303836 1.75170585 -1.36328677 -1.18148879 -S 1.62589826 1.60649371 1.79022581 10.68747077 -14.75259556 1.92675491 -S 0.79058677 3.04883773 1.85162501 -6.76224628 13.82935042 2.90727786 -Sc 2.91138218 -0.56029561 1.53466574 -5.67693034 2.28653191 -3.65254398 -4 -Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.41135185 stress="-0.5926210980696393 0.045929636336383625 0.0004526937982891331 0.045929636336383625 -0.5394232825832033 -0.00015501649242390445 0.0004526937982891331 -0.00015501649242390445 -0.1588555004896499" free_energy=-14.45388438 pbc="T T T" -Li 1.07210850 0.45659668 3.73320801 0.00604863 -0.00212237 -0.00114333 -S 1.65395774 1.45983410 2.05210733 -0.00651554 0.00139618 0.00061457 -S 0.49361485 3.18583354 2.05260254 -0.00073789 -0.00167706 0.00513683 -Sc 2.69041963 -0.47843880 1.04163701 0.00120481 0.00240325 -0.00460807 -4 -Lattice="3.23486909 -1.86765279 -1.6e-07 0.0 3.7353052 -1.6e-07 0.0 0.0 3.83666339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.41135185 stress="-0.5926210980696393 0.045929636336383625 0.0004526937982891331 0.045929636336383625 -0.5394232825832033 -0.00015501649242390445 0.0004526937982891331 -0.00015501649242390445 -0.1588555004896499" free_energy=-14.45388438 pbc="T T T" -Li 1.07210850 0.45659668 3.73320801 0.00604863 -0.00212237 -0.00114333 -S 1.65395774 1.45983410 2.05210733 -0.00651554 0.00139618 0.00061457 -S 0.49361485 3.18583354 2.05260254 -0.00073789 -0.00167706 0.00513683 -Sc 2.69041963 -0.47843880 1.04163701 0.00120481 0.00240325 -0.00460807 -4 -Lattice="4.49072783 0.34687004 0.37712712 0.0 4.50410427 0.37712712 0.0 0.0 4.51986505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49607011 stress="-0.0005391512014253953 0.007851418886463882 0.006779205668708758 0.007851418886463882 -0.10432038208530575 0.019046276542696635 0.006779205668708758 0.019046276542696635 0.0708911419411969" free_energy=-18.49614924 pbc="T T T" -Sc 0.57937121 1.40465249 0.49811411 0.38265974 4.34145457 -0.20701856 -S 2.61038819 2.02791799 2.71191904 -1.16598645 -0.56951181 0.61721449 -S 0.00000000 4.05369384 1.69537392 0.30381828 -3.49839963 -0.06917560 -Na 2.55754696 4.05369383 4.51986506 0.47950843 -0.27354314 -0.34102034 -4 -Lattice="4.49072783 0.34687004 0.37712712 0.0 4.50410427 0.37712712 0.0 0.0 4.51986505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.22687558 stress="-0.020972240128695804 0.0009071088799650022 0.000990504729252382 0.0009071088799650022 -0.016740615548744876 0.010771141081426521 0.000990504729252382 0.010771141081426521 -0.014913074956785689" free_energy=-21.22687561 pbc="T T T" -Sc 0.87587277 1.70278585 1.09656758 -0.00178238 -0.00007012 0.00026840 -S 1.82327883 1.81873916 3.35189331 -0.00024926 -0.00085386 -0.00046048 -S -0.07207075 3.96910925 1.17038489 0.00011428 0.00058413 -0.00045159 -Na 3.12022551 4.04932394 3.80642640 0.00191737 0.00033985 0.00064366 -4 -Lattice="3.8927601 0.57163427 0.62110471 0.30367962 4.72295171 0.40228262 0.30349479 0.00687288 4.73922945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.20706216 stress="-2.733599369221304e-05 3.983192562636101e-05 -2.2358152986974358e-05 3.983192562636101e-05 2.6576158612737136e-06 -1.2295960223263794e-06 -2.2358152986974358e-05 -1.2295960223263794e-06 5.155592643634712e-06" free_energy=-21.2070961 pbc="T T T" -Sc 0.92841571 1.74748563 1.26992014 -0.00042448 0.00062962 -0.00061070 -S 1.89908319 2.06138485 3.51167887 -0.00012404 -0.00001848 -0.00007910 -S 4.15508993 4.83377529 1.79355627 0.00071105 0.00013892 0.00038371 -Na 3.17839979 4.30792772 4.23436445 -0.00016253 -0.00075005 0.00030610 -4 -Lattice="3.92520219 -1.7e-07 -1.7e-07 0.0 3.92520219 -1.7e-07 0.0 0.0 4.38873205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44922477 stress="-0.12630241611499615 0.06026649361029049 -0.020749971069606563 0.06026649361029049 -0.24911427966082078 0.014004062254258055 -0.020749971069606563 0.014004062254258055 -0.12537097078579465" free_energy=-18.46261793 pbc="T T T" -Sc 1.01807019 2.21615345 4.34974553 -1.69539404 -0.69683629 -3.50990724 -Li 2.81799077 0.57122235 1.87336642 1.04480768 -2.76723490 -0.28989706 -S 1.84878574 2.20264271 1.93231685 2.69014182 1.92336084 0.87656050 -S 0.78504044 0.00000004 2.63323928 -2.03955547 1.54071035 2.92324381 -4 -Lattice="3.92520219 -1.7e-07 -1.7e-07 0.0 3.92520219 -1.7e-07 0.0 0.0 4.38873205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.31053125 stress="-0.05420074966930887 0.00014912840875227432 -0.07543318304048992 0.00014912840875227432 -0.2573438983051225 -9.134236394419869e-06 -0.07543318304048992 -9.134236394419869e-06 -0.0844363676848879" free_energy=-22.31053264 pbc="T T T" -Sc 0.94696076 2.23065276 4.23094001 -0.00265179 -0.00513977 -0.00170283 -Li 2.81335483 0.26438564 1.68670756 -0.00229312 0.00238669 -0.00289313 -S 2.63801346 2.22711286 1.40729627 0.00256951 0.00441815 0.00175322 -S 0.07155805 0.26786730 3.46372425 0.00237539 -0.00166507 0.00284274 -4 -Lattice="3.58870617 0.00088014 -0.40103449 0.00072101 4.37630305 -0.00017355 -0.7099145 -0.0005482 5.27205509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.43071202 stress="-5.230560033896608e-05 -2.6260213420784927e-05 2.2630906935775454e-05 -2.6260213420784927e-05 4.525024211363153e-05 4.0148382622061544e-06 2.2630906935775454e-05 4.0148382622061544e-06 -0.00012392274823038037" free_energy=-23.43075265 pbc="T T T" -Sc 0.08101287 2.48390038 4.94581707 -0.01165151 0.00089379 0.00460121 -Li 2.23769869 0.29780954 1.75501499 0.04007477 -0.00016309 -0.00036878 -S 2.75054312 2.48589860 1.18567506 -0.00941017 -0.00166261 -0.00487090 -S -0.89825366 0.29598752 4.41236065 -0.01901308 0.00093191 0.00063846 -4 -Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14486241 stress="-0.12116341427642933 -0.01727976831678906 -0.00893283843004383 -0.01727976831678906 0.08604187408574623 0.007246264412598275 -0.00893283843004383 0.007246264412598275 0.02214666573544349" free_energy=-18.17260971 pbc="T T T" -Sc 3.61047462 2.60081644 0.86382595 -1.85784939 -1.08593370 -0.55987846 -Li 0.49227469 3.34997607 1.42548054 2.12007486 0.98584654 0.56366999 -S 4.15345468 0.39769306 1.76353916 -0.44003501 -1.45896176 0.23574872 -S 1.53760739 1.00161836 1.18354741 0.17780954 1.55904893 -0.23954024 -4 -Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.86510393 stress="-0.10112611767427933 -1.3786089319522795e-05 -0.012928582342973609 -1.3786089319522795e-05 0.12056825431864397 6.143592330716402e-06 -0.012928582342973609 6.143592330716402e-06 0.03757721131889831" free_energy=-17.97499978 pbc="T T T" -Sc 3.09088725 3.08897357 1.30497281 -0.00041318 -0.00157236 -0.00266383 -Li 0.52884028 3.08917069 1.30691973 -0.00192938 -0.00065553 0.00349392 -S 4.38995981 0.58610872 1.74952529 0.00134591 0.00163611 0.00114991 -S 1.78412409 0.58585096 0.87497522 0.00099665 0.00059178 -0.00198000 -4 -Lattice="5.12535796 -2.2e-07 -2.2e-07 0.0 5.0080914 -2.2e-07 0.0 0.0 2.9588682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.86510393 stress="-0.10112611767427933 -1.3786089319522795e-05 -0.012928582342973609 -1.3786089319522795e-05 0.12056825431864397 6.143592330716402e-06 -0.012928582342973609 6.143592330716402e-06 0.03757721131889831" free_energy=-17.97499978 pbc="T T T" -Sc 3.09088725 3.08897357 1.30497281 -0.00041318 -0.00157236 -0.00266383 -Li 0.52884028 3.08917069 1.30691973 -0.00192938 -0.00065553 0.00349392 -S 4.38995981 0.58610872 1.74952529 0.00134591 0.00163611 0.00114991 -S 1.78412409 0.58585096 0.87497522 0.00099665 0.00059178 -0.00198000 -4 -Lattice="4.47607915 -2e-07 -2e-07 0.0 4.96937582 -2.2e-07 0.0 0.0 3.03125912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.70034714 stress="-0.14291844863250175 0.055474727015814414 0.011771358085716489 0.055474727015814414 -0.3710826193076853 -0.10779403574979442 0.011771358085716489 -0.10779403574979442 -0.10267086948120821" free_energy=-13.72574031 pbc="T T T" -Sc 2.08903184 0.60845634 2.05687394 -1.13268230 14.07525649 4.48404039 -Li 4.44937755 1.16163940 1.82164956 -0.83422781 0.80725248 -0.32952046 -S 2.26817366 3.78702823 1.54469885 1.78199753 -14.99832550 -4.48525774 -S 0.00000000 3.47856307 1.21250380 0.18491258 0.11581653 0.33073781 -4 -Lattice="4.47607915 -2e-07 -2e-07 0.0 4.96937582 -2.2e-07 0.0 0.0 3.03125912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.19232591 stress="-0.1573384920909214 0.0005907061853938644 -0.0003284839156729256 0.0005907061853938644 0.017538694713925513 0.011160868812997224 -0.0003284839156729256 0.011160868812997224 -0.04479451718260899" free_energy=-16.29299363 pbc="T T T" -Sc 2.19993941 1.01634112 1.96820456 -0.00081769 -0.00150937 -0.00204310 -Li 4.44034930 1.22505107 1.82975993 0.00109066 -0.00635823 -0.00252861 -S 2.21700267 3.49680824 1.92405964 0.00314990 0.00167202 0.00265634 -S -0.05070834 3.29748667 0.91370199 -0.00342286 0.00619559 0.00191537 -4 -Lattice="7.46776644 -0.00983012 -0.00056964 0.00621353 4.69125628 -0.03376327 0.00030879 0.01909606 2.65957044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.62550736 stress="-4.588882339531889e-06 -1.1211373182459062e-06 -3.940264711170101e-08 -1.1211373182459062e-06 -2.444593154807318e-06 -3.178569661974686e-06 -3.940264711170101e-08 -3.178569661974686e-06 3.747907641419505e-06" free_energy=-19.70728207 pbc="T T T" -Sc 3.67462535 0.96610738 1.71964741 -0.00001374 0.00015280 0.00074008 -Li 7.40855199 0.96663593 1.85380662 0.00000026 -0.00004685 -0.00085647 -S 3.67773459 3.31170894 1.69830085 0.00001337 -0.00003939 0.00063336 -S 7.41148748 3.29817015 0.48722738 0.00000011 -0.00006656 -0.00051697 -4 -Lattice="3.84789009 -1.7e-07 -1.7e-07 0.0 3.84789009 -1.7e-07 0.0 0.0 6.22210694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.26981684 stress="-0.01217443989431106 0.007379228255182389 -0.010907349135624087 0.007379228255182389 -0.03736128348328474 0.0299371643783257 -0.010907349135624087 0.0299371643783257 -0.025055946940453572" free_energy=-16.28710032 pbc="T T T" -Sc 3.47151545 1.56782382 3.76406785 0.28318495 1.65696184 0.50710928 -S 1.92394478 2.30873389 5.59989625 -0.33395992 -0.17917148 -1.17706914 -S 0.00000000 0.38478901 5.59989623 0.46528475 -1.63546282 1.55255167 -Na 1.92394485 3.46310103 1.86663209 -0.41450978 0.15767246 -0.88259181 -4 -Lattice="3.84789009 -1.7e-07 -1.7e-07 0.0 3.84789009 -1.7e-07 0.0 0.0 6.22210694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.7128705 stress="-0.047688730529502434 -1.3107169164354842e-08 -1.8670088935053823e-05 -1.3107169164354842e-08 -0.04784637620771355 -1.5187932269196174e-05 -1.8670088935053823e-05 -1.5187932269196174e-05 -0.016762249081246863" free_energy=-17.76774049 pbc="T T T" -Sc 3.75401419 1.93128358 4.11338655 -0.00235795 -0.00055208 0.00567966 -S 1.82960494 1.93151796 5.61179555 -0.00006514 -0.00219097 -0.00605381 -S -0.09489212 0.00733408 5.61099170 0.00392249 0.00151846 0.00321141 -Na 1.83067804 3.85431214 1.49431862 -0.00149940 0.00122459 -0.00283726 -4 -Lattice="4.61546823 0.0001358 0.0001371 0.00013607 4.63168489 0.00023543 -0.00028941 0.00080546 5.8063161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.87189157 stress="0.00671283849132047 1.2449126857212971e-06 -8.558532075666648e-05 1.2449126857212971e-06 0.007479837581212571 2.447251413544032e-05 -8.558532075666648e-05 2.447251413544032e-05 0.03677364045580761" free_energy=-18.9407991 pbc="T T T" -Sc 4.50202125 2.32561110 4.08674444 -0.00690817 0.00175267 1.98010723 -S 2.19220060 2.32465978 5.15606961 0.01703269 0.00313362 -0.65514276 -S 4.50459178 0.01033470 5.15387638 -0.01017159 -0.00515588 -0.67804487 -Na 2.19549080 0.00815951 1.30974403 0.00004708 0.00026958 -0.64691961 -4 -Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.99417346 stress="-0.3262375715475176 -0.03473422832884218 -0.025436313088659946 -0.03473422832884218 -0.5686497244324289 0.08717303159764095 -0.025436313088659946 0.08717303159764095 -0.07790390091803792" free_energy=-16.99417346 pbc="T T T" -Sc 4.14017166 1.60168052 1.37873570 -1.40436593 10.57657543 -8.48245701 -Li 2.17345119 3.60863707 2.28955098 -4.73219294 -1.69512807 0.90496912 -S 3.90128061 3.71798300 2.00251246 2.13056384 -11.09259195 4.48609298 -S 1.38623456 1.54845120 2.39180007 4.00599503 2.21114458 3.09139492 -4 -Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31370771 stress="-0.0832516310114416 -4.965014403984992e-05 -0.004744059700612004 -4.965014403984992e-05 -0.2112853898535679 -7.361931791334252e-05 -0.004744059700612004 -7.361931791334252e-05 0.06185534727782742" free_energy=-21.34094297 pbc="T T T" -Sc 3.97508406 1.65333202 0.91205981 -0.00067262 -0.00390180 0.00326315 -Li 1.94423879 3.58527885 2.39173415 -0.00689017 0.00246091 -0.00676257 -S 4.08524701 3.58822426 2.32526466 0.00135941 -0.00154334 0.00612684 -S 1.59656820 1.64991666 2.43354064 0.00620338 0.00298422 -0.00262742 -4 -Lattice="4.62078186 -2e-07 -2e-07 0.0 3.87112785 -1.7e-07 0.0 0.0 3.98633327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31370771 stress="-0.0832516310114416 -4.965014403984992e-05 -0.004744059700612004 -4.965014403984992e-05 -0.2112853898535679 -7.361931791334252e-05 -0.004744059700612004 -7.361931791334252e-05 0.06185534727782742" free_energy=-21.34094297 pbc="T T T" -Sc 3.97508406 1.65333202 0.91205981 -0.00067262 -0.00390180 0.00326315 -Li 1.94423879 3.58527885 2.39173415 -0.00689017 0.00246091 -0.00676257 -S 4.08524701 3.58822426 2.32526466 0.00135941 -0.00154334 0.00612684 -S 1.59656820 1.64991666 2.43354064 0.00620338 0.00298422 -0.00262742 -4 -Lattice="3.76442718 -1.6e-07 -1.6e-07 0.0 3.76442718 -1.6e-07 0.0 0.0 5.11257252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.63162397 stress="-0.46567138640274436 0.002123323013102851 -0.01333009747036249 0.002123323013102851 -0.2922146019870321 -0.14850131595429159 -0.01333009747036249 -0.14850131595429159 -0.285784036619741" free_energy=-13.65738699 pbc="T T T" -Sc 3.60768983 0.74509055 1.41008167 -1.61553811 -5.74646483 -14.90425767 -Li 0.95079609 2.27404095 3.02199956 4.58894169 1.93418328 1.81924803 -S 3.06229823 1.71864262 2.96456761 -6.69483348 7.63424505 10.96285103 -S 1.50577087 0.37644277 2.55628633 3.72142989 -3.82196351 2.12215862 -4 -Lattice="3.76442718 -1.6e-07 -1.6e-07 0.0 3.76442718 -1.6e-07 0.0 0.0 5.11257252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.22203793 stress="-0.27715493421585197 0.0003138701086206738 5.2896789841860616e-08 0.0003138701086206738 -0.19783545973335429 9.578326010235587e-06 5.2896789841860616e-08 9.578326010235587e-06 0.08277891986326506" free_energy=-16.28251925 pbc="T T T" -Sc 3.21974389 4.47456824 0.57161417 -0.00569366 -0.00584923 0.00548739 -Li 1.34345577 2.42288835 3.12673472 0.00043948 0.00050900 0.00089510 -S 3.22475988 1.46377042 3.12854039 0.00222812 0.00634860 0.00142286 -S 1.33859552 0.51741703 3.12604568 0.00302606 -0.00100837 -0.00780534 -4 -Lattice="5.68506974 0.00343603 -0.00638043 0.00474886 4.42167189 0.00159166 0.00509094 0.00363237 4.68356551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.92234463 stress="-3.900943203677037e-09 6.941868864898618e-07 1.6222306369083179e-07 6.941868864898618e-07 1.653269661791335e-06 4.2550240163883936e-07 1.6222306369083179e-07 4.2550240163883936e-07 -1.2561030874330931e-05" free_energy=-19.9487038 pbc="T T T" -Sc 4.86820164 0.95178487 0.51903970 -0.00033990 0.00031813 -0.00021562 -Li 2.03212069 3.16399634 2.86073398 0.00073767 -0.00002093 0.00065444 -S 4.87095606 0.95373524 2.86076133 -0.00028672 -0.00006691 -0.00019802 -S 2.02808459 0.95301192 2.86392194 -0.00011106 -0.00023029 -0.00024080 -4 -Lattice="2.83964351 -2.1e-07 -1.59825681 0.0 6.28440078 -2.7e-07 0.0 0.0 3.86055519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56334413 stress="-0.32223897489666825 -0.10923916033839558 0.05387925269243825 -0.10923916033839558 -0.39852378853910686 0.034662849787603145 0.05387925269243825 0.034662849787603145 -0.14169928357626427" free_energy=-18.56336535 pbc="T T T" -Sc 2.20802984 3.87894202 1.67724107 8.07251996 4.93905663 4.55996816 -Li 0.93353834 0.93694212 1.74876623 0.68330909 -4.03658684 0.29021771 -S 0.61276713 2.78817799 1.58849227 -8.49624424 -8.07395076 -1.85914302 -S 0.00000000 5.02752062 1.54422228 -0.25958481 7.17148097 -2.99104285 -4 -Lattice="2.83964351 -2.1e-07 -1.59825681 0.0 6.28440078 -2.7e-07 0.0 0.0 3.86055519" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.80156328 stress="-0.05080503189427142 -0.010067482842151332 0.040347731711202865 -0.010067482842151332 -0.04733884846111967 -0.003760604281562614 0.040347731711202865 -0.003760604281562614 0.013180251799864488" free_energy=-23.80336055 pbc="T T T" -Sc 1.99268792 3.94800993 1.76308309 -0.00697115 -0.00051027 -0.00296577 -Li 2.01122712 0.81430887 1.75900051 0.00450130 0.00695099 0.00542618 -S 0.14396822 2.39564530 1.56364736 -0.00576555 -0.00317501 -0.00209803 -S -0.39354793 5.47361872 1.47299083 0.00823540 -0.00326571 -0.00036237 -4 -Lattice="3.21927918 0.24993573 -1.63197922 0.53785401 6.76368743 0.02511855 -0.20110584 0.00322669 3.61238053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.44326395 stress="-5.810202120757347e-06 -1.8468937578944854e-05 -4.1983511135253737e-07 -1.8468937578944854e-05 -8.887434640564193e-06 -2.2720965670952825e-06 -4.1983511135253737e-07 -2.2720965670952825e-06 -5.9877543308613484e-06" free_energy=-24.44327374 pbc="T T T" -Sc 2.38463748 4.43599075 1.56646707 0.00045238 -0.00023069 0.00000453 -Li 1.90093362 0.85228626 1.54100325 -0.00081125 -0.00029186 0.00001371 -S 0.44415058 2.77753706 1.45957093 0.00050006 0.00007347 -0.00012556 -S 3.37516047 6.11675792 -0.19185916 -0.00014119 0.00044908 0.00010732 -4 -Lattice="4.33889183 -1.9e-07 -1.9e-07 0.0 4.33889183 -1.9e-07 0.0 0.0 4.33889183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.15902332 stress="-0.040137396660981164 0.0124402461197117 0.012668086537091979 0.0124402461197117 -0.07856545507894606 0.003383886682413885 0.012668086537091979 0.003383886682413885 -0.13775334420982707" free_energy=-15.17357713 pbc="T T T" -Sc 1.94503283 2.48874037 1.78393835 -3.09152439 3.63472787 1.73979901 -S 4.33889170 4.33889151 3.47111308 0.99319577 -2.02513767 -0.72313442 -S 2.16944591 0.43388909 1.30166743 0.65959550 -1.19260986 -1.15541103 -Na 3.03722402 2.16944574 3.90500264 1.43873312 -0.41698034 0.13874644 -4 -Lattice="4.33889183 -1.9e-07 -1.9e-07 0.0 4.33889183 -1.9e-07 0.0 0.0 4.33889183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.64355697 stress="-0.022056906093383434 0.04203325982648117 0.011384390929941599 0.04203325982648117 0.08083167354254281 -0.010183968950846898 0.011384390929941599 -0.010183968950846898 -0.23924636563389803" free_energy=-14.69639667 pbc="T T T" -Sc 2.87228469 2.35671566 2.07361974 -0.00765278 -0.00070643 -0.00260945 -S 4.04415950 4.81745728 3.05116141 0.00481334 0.00279036 0.00302184 -S 1.70202443 -0.10075517 1.09380861 0.00191330 -0.00163039 0.00182163 -Na 2.87212580 2.35754894 4.24313178 0.00092614 -0.00045355 -0.00223402 -4 -Lattice="3.60080006 -1.07616441 -0.01297455 -0.86411809 3.65767999 0.0137122 0.01795873 -0.01949479 6.66259705" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43536353 stress="-2.18851651839058e-05 -1.0673536099572576e-05 6.290367659320673e-06 -1.0673536099572576e-05 -7.330477706094363e-06 1.4954905525981323e-06 6.290367659320673e-06 1.4954905525981323e-06 -7.2634563811006276e-06" free_energy=-22.43536705 pbc="T T T" -Sc 1.92294844 1.26573225 3.18216215 0.00010619 0.00004518 -0.00003511 -S 3.41537471 -0.31704915 4.59580687 0.00041347 0.00054754 -0.00044352 -S 0.43061891 2.84856114 1.76848967 -0.00046059 -0.00055150 0.00047288 -Na 1.93204346 1.25606035 6.51351191 -0.00005906 -0.00004121 0.00000575 -4 -Lattice="6.72713724 -4.7e-07 -3.25653073 0.0 4.27041299 -1.9e-07 0.0 0.0 3.0454117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.23757842 stress="-0.07842408937864837 0.019752155929099926 -0.024219406628605326 0.019752155929099926 -0.03129520278167824 0.019506273031493233 -0.024219406628605326 0.019506273031493233 -0.09642408290345714" free_energy=-16.27465663 pbc="T T T" -Sc 0.79337966 1.40240639 0.47576093 1.54947662 -1.57140049 2.04204782 -S 4.03628234 3.84337141 -1.95391861 -1.57970553 0.63322543 -0.79571142 -S 6.05442352 2.13520607 -1.10363073 -0.69505342 0.85219407 -1.56204011 -Na 3.44919875 1.70816504 -0.60908234 0.72528232 0.08598099 0.31570371 -4 -Lattice="6.72713724 -4.7e-07 -3.25653073 0.0 4.27041299 -1.9e-07 0.0 0.0 3.0454117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.83443327 stress="0.04746872000418096 -6.0160782992746064e-06 -0.0022667584852078255 -6.0160782992746064e-06 0.019831620632520967 3.641296424040293e-08 -0.0022667584852078255 3.641296424040293e-08 -0.0341935422467001" free_energy=-19.88060446 pbc="T T T" -Sc 0.11328916 0.13635249 0.85456794 -0.00296012 0.00091544 -0.00641148 -S 3.52267039 4.40792662 -2.34324042 0.00352842 0.00192390 0.00569078 -S 6.84346404 2.27170046 -0.87934801 -0.00266345 0.00049929 -0.00541865 -Na 3.85386075 2.27316935 -0.82285030 0.00209516 -0.00333863 0.00613935 -4 -Lattice="7.23351364 -3.692e-05 -3.09287996 -2.468e-05 4.39931896 1.1e-06 -0.01035955 6.1e-07 2.87155564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.34873466 stress="0.0463946188297794 4.676850169152087e-06 -0.0012300069882532642 4.676850169152087e-06 0.02180872816790512 9.33217961483813e-07 -0.0012300069882532642 9.33217961483813e-07 -0.0402017299177906" free_energy=-19.38550365 pbc="T T T" -Sc 0.11954454 0.14040153 0.80584155 -0.02865689 0.00136017 -0.00154296 -S 3.77833540 0.14149405 0.65007746 0.04120030 0.00488816 -0.00772983 -S 0.11532076 2.34024622 2.24146874 -0.06750230 -0.00028104 -0.00071453 -Na 4.14235302 2.34201228 -0.78908482 0.05495890 -0.00596729 0.00998732 -4 -Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.81205486 stress="-0.7175692975072527 0.10198348095880541 0.0762084622349771 0.10198348095880541 -0.8712831291240373 -0.04179321920611064 0.0762084622349771 -0.04179321920611064 -0.17233669560858444" free_energy=-10.83881323 pbc="T T T" -Li 1.09729141 3.15410890 1.14240962 1.06018510 -3.33280755 -3.93910489 -S 1.94231681 0.56550200 2.27099704 -8.65251303 8.32698443 7.77930047 -S 3.02548672 2.99920678 2.13706341 4.38266512 -8.84341381 3.31549528 -Sc 0.00000000 1.12748903 1.50331876 3.20966281 3.84923693 -7.15569087 -4 -Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.37763877 stress="-0.2196269892044102 1.5067003029882186e-07 -3.618390085548301e-07 1.5067003029882186e-07 -0.2196275366908662 -1.4974004543906524e-07 -3.618390085548301e-07 -1.4974004543906524e-07 0.0894839675655814" free_energy=-20.40825575 pbc="T T T" -Li 1.51650686 2.90110835 0.83102665 -0.00035219 0.00107392 0.00299391 -S 1.51605628 1.02203191 2.70027406 0.00175165 -0.00096010 -0.00010064 -S 3.39516151 2.90098048 2.70080573 -0.00003243 0.00208845 0.00278143 -Sc -0.36262975 1.02218600 0.82168240 -0.00136703 -0.00220227 -0.00567470 -4 -Lattice="3.75829675 -1.6e-07 -1.6e-07 0.0 3.75829675 -1.6e-07 0.0 0.0 3.75829675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.37763877 stress="-0.2196269892044102 1.5067003029882186e-07 -3.618390085548301e-07 1.5067003029882186e-07 -0.2196275366908662 -1.4974004543906524e-07 -3.618390085548301e-07 -1.4974004543906524e-07 0.0894839675655814" free_energy=-20.40825575 pbc="T T T" -Li 1.51650686 2.90110835 0.83102665 -0.00035219 0.00107392 0.00299391 -S 1.51605628 1.02203191 2.70027406 0.00175165 -0.00096010 -0.00010064 -S 3.39516151 2.90098048 2.70080573 -0.00003243 0.00208845 0.00278143 -Sc -0.36262975 1.02218600 0.82168240 -0.00136703 -0.00220227 -0.00567470 -16 -Lattice="8.32019182 -4.1e-07 -1.05340039 0.0 7.50968645 -3.3e-07 0.0 0.0 5.18624548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.54900906 stress="-0.09736103911072626 0.005495663989656441 -0.04552515583680149 0.005495663989656441 -0.08351177789823858 -3.91580298860394e-05 -0.04552515583680149 -3.91580298860394e-05 -0.1907005357420829" free_energy=-61.66668459 pbc="T T T" -Sc 3.98443761 5.67208167 1.59474762 0.28480232 -1.62984636 -0.42206114 -Sc 4.16009591 0.62580697 -0.09451312 0.76400419 1.31650486 0.33443014 -Sc 6.24014387 3.75484292 1.80307228 -0.12491237 0.38657204 -0.21551512 -Sc 1.38669866 4.38065034 1.98536871 0.94111163 -6.68409733 -3.30228389 -S 0.00000000 2.50322879 2.59312263 0.90173230 0.65271808 0.89445139 -S 7.62684253 -0.00000038 2.92406708 -12.30028356 0.41961980 -18.65734838 -S 0.00000000 6.88387927 1.29656107 -0.51613488 -7.41792084 13.04510063 -S 6.24014387 1.87742131 0.50651100 -1.36909388 -1.43238414 -1.91952690 -S 3.46674662 3.12903588 1.28983151 0.73141473 0.59648085 0.12263748 -S 2.08004795 0.62580708 4.05852109 -0.13615866 1.18705338 0.62715804 -S 0.00000000 5.63226484 3.02530960 -6.78181988 0.75601176 2.68392308 -S 2.08004795 6.25807191 2.76195947 6.20326409 4.27818054 1.00197247 -Li 4.16009591 0.62580697 2.49860962 -0.32665452 1.01200041 0.18422996 -Li 0.00000000 3.75484323 4.75405821 0.04282401 -0.60599077 -0.01571145 -Li 5.54679457 5.63226456 4.05179120 0.94692344 0.32148200 0.33541336 -Li 0.00000000 0.00000000 0.00000000 10.73898105 6.84361574 5.30313034 -16 -Lattice="8.32019182 -4.1e-07 -1.05340039 0.0 7.50968645 -3.3e-07 0.0 0.0 5.18624548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.54900906 stress="-0.09736103911072626 0.005495663989656441 -0.04552515583680149 0.005495663989656441 -0.08351177789823858 -3.91580298860394e-05 -0.04552515583680149 -3.91580298860394e-05 -0.1907005357420829" free_energy=-61.66668459 pbc="T T T" -Sc 3.98443761 5.67208167 1.59474762 0.28480232 -1.62984636 -0.42206114 -Sc 4.16009591 0.62580697 -0.09451312 0.76400419 1.31650486 0.33443014 -Sc 6.24014387 3.75484292 1.80307228 -0.12491237 0.38657204 -0.21551512 -Sc 1.38669866 4.38065034 1.98536871 0.94111163 -6.68409733 -3.30228389 -S 0.00000000 2.50322879 2.59312263 0.90173230 0.65271808 0.89445139 -S 7.62684253 -0.00000038 2.92406708 -12.30028356 0.41961980 -18.65734838 -S 0.00000000 6.88387927 1.29656107 -0.51613488 -7.41792084 13.04510063 -S 6.24014387 1.87742131 0.50651100 -1.36909388 -1.43238414 -1.91952690 -S 3.46674662 3.12903588 1.28983151 0.73141473 0.59648085 0.12263748 -S 2.08004795 0.62580708 4.05852109 -0.13615866 1.18705338 0.62715804 -S 0.00000000 5.63226484 3.02530960 -6.78181988 0.75601176 2.68392308 -S 2.08004795 6.25807191 2.76195947 6.20326409 4.27818054 1.00197247 -Li 4.16009591 0.62580697 2.49860962 -0.32665452 1.01200041 0.18422996 -Li 0.00000000 3.75484323 4.75405821 0.04282401 -0.60599077 -0.01571145 -Li 5.54679457 5.63226456 4.05179120 0.94692344 0.32148200 0.33541336 -Li 0.00000000 0.00000000 0.00000000 10.73898105 6.84361574 5.30313034 -4 -Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63391081 stress="-0.5039280711741116 0.027573511619425076 0.19265649306246574 0.027573511619425076 -0.1921418443593856 -0.1360698030040809 0.19265649306246574 -0.1360698030040809 -0.7760037609331718" free_energy=-11.6569086 pbc="T T T" -Li 0.69582327 -0.06605210 0.44780269 -1.35628435 -2.65094984 1.71910631 -S 0.21420484 1.57533107 1.61666050 11.54181481 -7.76276541 -12.47470375 -S 2.15170239 3.10148904 1.44098283 -1.58651947 -0.19296298 -1.47287561 -Sc 2.31066236 0.62164869 3.60776596 -8.59901099 10.60667823 12.22847305 -4 -Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.86103545 stress="-0.14544903346151736 -0.026291817633043817 0.05651055451975798 -0.026291817633043817 -0.31112884786765704 -0.06438862343933661 0.05651055451975798 -0.06438862343933661 -0.09528678697344277" free_energy=-20.90212497 pbc="T T T" -Li 0.81461616 -0.63604330 0.74679830 0.00487722 0.00434583 -0.00517117 -S 0.40153561 1.13755438 1.65776078 -0.00411145 -0.00122985 0.00105481 -S 1.83862044 3.28418164 1.38352014 0.00064102 -0.00449337 -0.00115427 -Sc 2.31762066 1.44672391 3.32513275 -0.00140679 0.00137738 0.00527064 -4 -Lattice="2.88832795 -1.47178795 0.49143133 0.0 5.55781687 1.2924599 0.0 0.0 3.3438669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.86103545 stress="-0.14544903346151736 -0.026291817633043817 0.05651055451975798 -0.026291817633043817 -0.31112884786765704 -0.06438862343933661 0.05651055451975798 -0.06438862343933661 -0.09528678697344277" free_energy=-20.90212497 pbc="T T T" -Li 0.81461616 -0.63604330 0.74679830 0.00487722 0.00434583 -0.00517117 -S 0.40153561 1.13755438 1.65776078 -0.00411145 -0.00122985 0.00105481 -S 1.83862044 3.28418164 1.38352014 0.00064102 -0.00449337 -0.00115427 -Sc 2.31762066 1.44672391 3.32513275 -0.00140679 0.00137738 0.00527064 -4 -Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.65634416 stress="-1.2236943625984535 0.11533526831625579 0.2002532786989473 0.11533526831625579 -1.3134738556909045 -0.14228182256596314 0.2002532786989473 -0.14228182256596314 -0.25486972849229583" free_energy=-6.66523328 pbc="T T T" -Li 1.67068291 0.29722714 1.81823926 5.21034615 -0.59579303 -0.87542943 -S 0.00080657 3.52333582 2.08599116 -5.26988996 10.94351649 7.01072480 -S 2.30003980 2.13344373 2.24562405 -10.58781804 0.48640686 10.79147153 -Sc 0.36349887 1.81749438 1.45399557 10.64736186 -10.83413032 -16.92676690 -4 -Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.53467188 stress="-0.33148208211577473 -1.860718700608317e-06 4.764992761027811e-06 -1.860718700608317e-06 -0.3314581643407289 -1.0917011129064156e-05 4.764992761027811e-06 -1.0917011129064156e-05 0.014848583109470875" free_energy=-19.56900084 pbc="T T T" -Li 1.99134976 0.12705396 1.00879822 0.00423652 -0.00467999 -0.00686963 -S 0.17665536 3.75981935 2.80376844 -0.00583793 0.00195920 0.00013141 -S 1.99269166 1.94045365 2.80649690 0.00177697 0.00691905 0.00417267 -Sc 0.17433141 1.94417411 0.98478651 -0.00017556 -0.00419826 0.00256555 -4 -Lattice="3.63498872 -1.6e-07 -1.6e-07 0.0 3.63498872 -1.6e-07 0.0 0.0 3.63498872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.53467188 stress="-0.33148208211577473 -1.860718700608317e-06 4.764992761027811e-06 -1.860718700608317e-06 -0.3314581643407289 -1.0917011129064156e-05 4.764992761027811e-06 -1.0917011129064156e-05 0.014848583109470875" free_energy=-19.56900084 pbc="T T T" -Li 1.99134976 0.12705396 1.00879822 0.00423652 -0.00467999 -0.00686963 -S 0.17665536 3.75981935 2.80376844 -0.00583793 0.00195920 0.00013141 -S 1.99269166 1.94045365 2.80649690 0.00177697 0.00691905 0.00417267 -Sc 0.17433141 1.94417411 0.98478651 -0.00017556 -0.00419826 0.00256555 -4 -Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.38034521 stress="-1.0565180201448612 -0.05223136254991346 0.03743852078558554 -0.05223136254991346 -0.6373407788462969 -0.18749634992801412 0.03743852078558554 -0.18749634992801412 -0.4087043720392303" free_energy=-9.39725009 pbc="T T T" -Li 0.01228582 0.84696281 0.43043188 1.84223391 4.57828745 -2.03676918 -S 0.67227615 1.08225556 2.06985814 -18.97710295 -1.17025008 11.42834049 -S 1.29242893 2.83961473 1.84646949 3.62205550 3.11808977 -3.03873397 -Sc 2.37014568 0.72002106 1.50073499 13.51281354 -6.52612714 -6.35283734 -4 -Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.01106201 stress="-0.3196255908754302 -0.009768390049397481 -0.015060615962521978 -0.009768390049397481 -0.32556458819724154 -0.02031588018288976 -0.015060615962521978 -0.02031588018288976 -0.3439496893949434" free_energy=-21.02235141 pbc="T T T" -Li 0.65990168 1.68902315 0.00680827 0.00654212 -0.00444587 0.00085573 -S -0.13902049 0.59979066 2.21038250 -0.00249741 0.00253394 -0.00369468 -S 1.46935042 2.76934242 1.68348826 -0.00261253 0.00237164 0.00276210 -Sc 2.35690496 0.43069797 1.94681550 -0.00143218 -0.00045972 0.00007685 -4 -Lattice="3.3859224 1.02860152 1.58970859 0.0 3.53871326 1.58970859 0.0 0.0 3.87938977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.01106201 stress="-0.3196255908754302 -0.009768390049397481 -0.015060615962521978 -0.009768390049397481 -0.32556458819724154 -0.02031588018288976 -0.015060615962521978 -0.02031588018288976 -0.3439496893949434" free_energy=-21.02235141 pbc="T T T" -Li 0.65990168 1.68902315 0.00680827 0.00654212 -0.00444587 0.00085573 -S -0.13902049 0.59979066 2.21038250 -0.00249741 0.00253394 -0.00369468 -S 1.46935042 2.76934242 1.68348826 -0.00261253 0.00237164 0.00276210 -Sc 2.35690496 0.43069797 1.94681550 -0.00143218 -0.00045972 0.00007685 -4 -Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.84414774 stress="-0.4078466574638461 0.011017050667726234 -0.0410872550475304 0.011017050667726234 -0.4463041974878879 0.11408942832952366 -0.0410872550475304 0.11408942832952366 -0.20307621809981166" free_energy=-14.87281062 pbc="T T T" -Li 2.74422038 2.53924164 0.55617264 -3.62109485 2.60518101 -2.91653776 -S 2.97715592 0.95229629 1.41477587 -2.78622760 -0.87723922 -0.12164781 -S 0.87280905 1.08223600 1.52966964 3.75999431 3.53257260 -0.39340544 -Sc 0.00000000 3.27324234 1.97641190 2.64732815 -5.26051439 3.43159101 -4 -Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57640561 stress="-0.3864024718828303 -0.017505820778982124 1.961142709991041e-05 -0.017505820778982124 0.03633839209994794 -2.754490324416548e-06 1.961142709991041e-05 -2.754490324416548e-06 -0.07273330916026809" free_energy=-18.62896177 pbc="T T T" -Li 2.17100310 2.93451759 0.95723722 0.00202941 0.00395552 0.00165577 -S 3.17090036 0.83213723 0.95775990 0.00198830 0.00284928 0.00326919 -S 1.12657739 0.98422030 0.95719605 -0.00189284 0.00100488 -0.00265678 -Sc 0.12570449 3.09614118 2.60483689 -0.00212487 -0.00780967 -0.00226818 -4 -Lattice="4.09155292 -1.8e-07 -1.8e-07 0.0 4.09155292 -1.8e-07 0.0 0.0 3.29401958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57640561 stress="-0.3864024718828303 -0.017505820778982124 1.961142709991041e-05 -0.017505820778982124 0.03633839209994794 -2.754490324416548e-06 1.961142709991041e-05 -2.754490324416548e-06 -0.07273330916026809" free_energy=-18.62896177 pbc="T T T" -Li 2.17100310 2.93451759 0.95723722 0.00202941 0.00395552 0.00165577 -S 3.17090036 0.83213723 0.95775990 0.00198830 0.00284928 0.00326919 -S 1.12657739 0.98422030 0.95719605 -0.00189284 0.00100488 -0.00265678 -Sc 0.12570449 3.09614118 2.60483689 -0.00212487 -0.00780967 -0.00226818 -4 -Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.71710646 stress="-0.5277330297878231 -0.002679359044608024 -0.0821871573523837 -0.002679359044608024 -0.43720027323219823 -0.0368594673604165 -0.0821871573523837 -0.0368594673604165 -0.21248584319624594" free_energy=-10.73021547 pbc="T T T" -Li 1.64295504 1.03908362 1.97023910 -0.62887437 -1.92212317 0.99966788 -S 3.09264281 2.83878747 1.93854403 -2.46127964 4.95426591 -5.55516434 -S 3.32296850 1.20610110 2.64680892 6.06889646 -4.52596398 7.47189111 -Sc 0.87198339 2.65166009 1.95223303 -2.97874245 1.49382125 -2.91639465 -4 -Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.99406985 stress="-0.2866451402846485 0.03072088705515082 -0.010798824677244974 0.03072088705515082 -0.21988701158558313 0.009948156228894087 -0.010798824677244974 0.009948156228894087 -0.24843427709689872" free_energy=-17.05608135 pbc="T T T" -Li 1.84517745 0.16984391 2.42300808 -0.00321489 -0.00062389 -0.00006148 -S 2.99626009 2.91237109 1.68978059 0.00017297 0.00054479 -0.00142002 -S 3.32909427 1.53622079 3.12313004 0.00250872 -0.00053074 -0.00003823 -Sc 0.76001797 3.11719650 1.27190637 0.00053320 0.00060984 0.00151973 -4 -Lattice="4.35991693 0.40020475 -0.29330572 0.0 2.8573546 1.13167164 0.0 0.0 4.375337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.99406985 stress="-0.2866451402846485 0.03072088705515082 -0.010798824677244974 0.03072088705515082 -0.21988701158558313 0.009948156228894087 -0.010798824677244974 0.009948156228894087 -0.24843427709689872" free_energy=-17.05608135 pbc="T T T" -Li 1.84517745 0.16984391 2.42300808 -0.00321489 -0.00062389 -0.00006148 -S 2.99626009 2.91237109 1.68978059 0.00017297 0.00054479 -0.00142002 -S 3.32909427 1.53622079 3.12313004 0.00250872 -0.00053074 -0.00003823 -Sc 0.76001797 3.11719650 1.27190637 0.00053320 0.00060984 0.00151973 -16 -Lattice="7.40551746 -4.27557808 -3.7e-07 0.0 8.55115529 -3.7e-07 0.0 0.0 5.42293106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.44885395 stress="-0.012000816970103675 0.00021806500947788642 0.005051658091202625 0.00021806500947788642 -0.04117799393244024 0.018403600412841576 0.005051658091202625 0.018403600412841576 -0.01892748618742047" free_energy=-71.58718325 pbc="T T T" -Sc 5.10357086 0.87184189 4.36317522 0.21477430 -1.50228523 -1.57080552 -Sc 3.08563230 2.49408676 0.45191056 -1.20248003 0.93098191 1.09220981 -Sc 2.46850580 1.42519239 3.16337619 -1.99826086 -1.57028018 -1.82906711 -Sc 5.55413810 -1.78149098 -0.00000034 -1.51868379 -0.16967493 0.85156275 -S 0.61712643 2.49408691 1.35573261 2.70956867 0.44631228 0.35365801 -S 6.17126453 -3.56298172 1.35573246 -1.36555363 -2.11244403 -0.15863066 -S 0.61712643 -0.35629816 2.25955460 0.55546060 0.24797512 0.26364125 -S 0.00000000 5.70077022 3.61528714 -0.09901001 -0.26187104 0.12433558 -S 1.85137937 6.05706819 2.25955423 -0.41214967 0.48586554 -0.44670388 -S 3.70275873 5.70077000 3.61528687 0.89393516 -0.01991564 0.32248900 -S 2.46850580 6.41336637 -0.00000046 1.54560697 0.03610289 0.49544289 -S 6.78839103 0.35629772 0.45191038 -0.96498792 0.45152020 0.67362296 -Li 4.31988516 3.20668302 3.61528693 0.43015481 2.02271511 -1.12514214 -Li 6.17126453 2.85038475 -0.00000059 0.88920453 0.36750046 1.04428080 -Li 0.00000000 0.71259625 4.51910917 0.45578508 -0.79359117 0.07492021 -Li 0.61712643 3.20668324 4.06719811 -0.13336422 1.44108870 -0.16581395 -16 -Lattice="7.40404061 -4.6155126 0.35521315 0.17505857 9.57362755 -0.85228514 -0.03923041 -0.58071918 5.162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.48109682 stress="0.00016025889821797107 -0.0001281084290803802 0.00035789823828142085 -0.0001281084290803802 0.0005664025789783888 0.00019411650124110964 0.00035789823828142085 0.00019411650124110964 0.0005912555443025973" free_energy=-79.75857927 pbc="T T T" -Sc 5.61147753 0.71212467 2.88784832 -0.07452656 0.04115585 -0.00241096 -Sc 2.73243544 3.22818695 0.15179365 0.26504865 -0.05026043 0.01005228 -Sc 2.23729299 1.14342947 2.36558664 0.03387092 0.02253981 -0.01884938 -Sc 5.91245505 -1.76317641 0.97103651 -0.11636543 -0.00331118 0.00306596 -S 0.80139146 3.00138435 1.65519805 0.04101581 0.00407345 -0.24639322 -S 6.09878426 -4.30987970 1.25959622 -0.09380850 -0.04225483 -0.06844822 -S 0.45135927 -0.58302041 1.84239079 -0.02396297 0.03608754 0.00301371 -S 0.50948924 6.04373741 3.27913562 -0.00525441 0.00750667 -0.02228578 -S 1.96469975 6.38760838 1.79601196 -0.08161358 0.04186128 0.01413714 -S 3.83545638 5.77093306 2.62380622 0.06764708 0.13828582 -0.03073490 -S 3.83105684 6.91076017 -0.49274650 -0.14668318 -0.01619402 0.02281882 -S 5.74400563 0.64862803 0.25726400 -0.21689608 0.01754696 -0.01776872 -Li 4.23280850 3.45335741 2.69418276 0.10284668 0.13255311 0.20234525 -Li 6.46586661 2.95394235 0.20386988 0.11941584 -0.10818347 0.10138960 -Li -0.21275561 0.07387492 4.00333524 0.13641265 -0.14605569 0.09919758 -Li 0.37527180 3.78439537 3.86991244 -0.00714693 -0.07535087 -0.04912916 -16 -Lattice="7.40404061 -4.6155126 0.35521315 0.17505857 9.57362755 -0.85228514 -0.03923041 -0.58071918 5.162799" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.48109682 stress="0.00016025889821797107 -0.0001281084290803802 0.00035789823828142085 -0.0001281084290803802 0.0005664025789783888 0.00019411650124110964 0.00035789823828142085 0.00019411650124110964 0.0005912555443025973" free_energy=-79.75857927 pbc="T T T" -Sc 5.61147753 0.71212467 2.88784832 -0.07452656 0.04115585 -0.00241096 -Sc 2.73243544 3.22818695 0.15179365 0.26504865 -0.05026043 0.01005228 -Sc 2.23729299 1.14342947 2.36558664 0.03387092 0.02253981 -0.01884938 -Sc 5.91245505 -1.76317641 0.97103651 -0.11636543 -0.00331118 0.00306596 -S 0.80139146 3.00138435 1.65519805 0.04101581 0.00407345 -0.24639322 -S 6.09878426 -4.30987970 1.25959622 -0.09380850 -0.04225483 -0.06844822 -S 0.45135927 -0.58302041 1.84239079 -0.02396297 0.03608754 0.00301371 -S 0.50948924 6.04373741 3.27913562 -0.00525441 0.00750667 -0.02228578 -S 1.96469975 6.38760838 1.79601196 -0.08161358 0.04186128 0.01413714 -S 3.83545638 5.77093306 2.62380622 0.06764708 0.13828582 -0.03073490 -S 3.83105684 6.91076017 -0.49274650 -0.14668318 -0.01619402 0.02281882 -S 5.74400563 0.64862803 0.25726400 -0.21689608 0.01754696 -0.01776872 -Li 4.23280850 3.45335741 2.69418276 0.10284668 0.13255311 0.20234525 -Li 6.46586661 2.95394235 0.20386988 0.11941584 -0.10818347 0.10138960 -Li -0.21275561 0.07387492 4.00333524 0.13641265 -0.14605569 0.09919758 -Li 0.37527180 3.78439537 3.86991244 -0.00714693 -0.07535087 -0.04912916 -16 -Lattice="5.91247452 -3.41356921 -3e-07 0.0 6.82713774 -3e-07 0.0 0.0 9.36750795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.46566404 stress="-0.05722162268490893 -0.02273264790982525 -0.013851943613381679 -0.02273264790982525 -0.03933785856800839 -0.020848174568495116 -0.013851943613381679 -0.020848174568495116 -0.042693165966836706" free_energy=-71.57900183 pbc="T T T" -Sc 4.17468852 2.55822221 2.25792514 -0.23532793 -0.88137023 -0.16976790 -Sc 0.49270619 0.28446403 3.90312829 0.33927870 -0.30172188 -3.63652477 -Sc 5.41976833 -1.99124881 0.78062531 -1.18391389 2.95730436 -0.73775381 -Sc 5.41976833 1.42232006 5.46437913 1.61704617 -3.86947034 1.52692548 -S 5.41976833 -0.28446437 7.80625619 -2.17492572 -2.14064353 -0.91773830 -S 0.98541244 5.12035321 7.80625629 0.61475747 1.46762369 0.12490362 -S 0.98541244 3.41356878 -0.00000022 0.39361352 -0.07070053 2.71760127 -S 3.44894345 3.69803273 -0.00000042 1.74839950 -1.19119808 0.98035779 -S 0.00000000 0.00000000 6.24500533 -0.66374917 2.47489834 2.54217527 -S 3.94164970 -0.56892838 6.24500506 -0.98594964 -0.03263988 -0.14832162 -S 4.43435589 0.28446384 3.90312799 -1.47000026 -0.87350595 -4.33018857 -S 1.47811863 1.42232025 5.46437943 2.03695822 3.06403982 1.05437334 -Li 1.97082482 1.13785617 1.56125116 0.86348005 0.00952341 -0.26652216 -Li 0.49270619 5.97374553 0.78062533 1.11749265 -1.97999533 -0.93339593 -Li 3.94164970 3.41356861 4.68375353 -1.56732213 1.22657372 1.25144861 -Li 4.43435589 1.99124828 7.80625617 -0.44983753 0.14128241 0.94242767 -16 -Lattice="5.91247452 -3.41356921 -3e-07 0.0 6.82713774 -3e-07 0.0 0.0 9.36750795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.46566404 stress="-0.05722162268490893 -0.02273264790982525 -0.013851943613381679 -0.02273264790982525 -0.03933785856800839 -0.020848174568495116 -0.013851943613381679 -0.020848174568495116 -0.042693165966836706" free_energy=-71.57900183 pbc="T T T" -Sc 4.17468852 2.55822221 2.25792514 -0.23532793 -0.88137023 -0.16976790 -Sc 0.49270619 0.28446403 3.90312829 0.33927870 -0.30172188 -3.63652477 -Sc 5.41976833 -1.99124881 0.78062531 -1.18391389 2.95730436 -0.73775381 -Sc 5.41976833 1.42232006 5.46437913 1.61704617 -3.86947034 1.52692548 -S 5.41976833 -0.28446437 7.80625619 -2.17492572 -2.14064353 -0.91773830 -S 0.98541244 5.12035321 7.80625629 0.61475747 1.46762369 0.12490362 -S 0.98541244 3.41356878 -0.00000022 0.39361352 -0.07070053 2.71760127 -S 3.44894345 3.69803273 -0.00000042 1.74839950 -1.19119808 0.98035779 -S 0.00000000 0.00000000 6.24500533 -0.66374917 2.47489834 2.54217527 -S 3.94164970 -0.56892838 6.24500506 -0.98594964 -0.03263988 -0.14832162 -S 4.43435589 0.28446384 3.90312799 -1.47000026 -0.87350595 -4.33018857 -S 1.47811863 1.42232025 5.46437943 2.03695822 3.06403982 1.05437334 -Li 1.97082482 1.13785617 1.56125116 0.86348005 0.00952341 -0.26652216 -Li 0.49270619 5.97374553 0.78062533 1.11749265 -1.97999533 -0.93339593 -Li 3.94164970 3.41356861 4.68375353 -1.56732213 1.22657372 1.25144861 -Li 4.43435589 1.99124828 7.80625617 -0.44983753 0.14128241 0.94242767 -16 -Lattice="8.16472456 -3.6e-07 -3.6e-07 0.0 8.16472456 -3.6e-07 0.0 0.0 5.52302746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.72858866 stress="-0.022244714082898197 -0.005528149708973708 -0.002311123107108567 -0.005528149708973708 -0.1499290942780433 -0.10830104702399114 -0.002311123107108567 -0.10830104702399114 -0.09545155692238147" free_energy=-39.84848335 pbc="T T T" -Sc 2.74921764 4.88447899 1.21708653 -0.46502200 -0.42267352 -1.11411737 -Sc 0.68039369 4.08236225 3.22176579 -0.44032459 -1.75085822 -0.07016868 -Sc 4.76275597 6.80393690 2.30126095 0.48249395 0.82787428 -0.12033113 -Sc 5.44314973 7.48433063 5.06277462 -0.01672854 1.45352670 -0.86746638 -S 5.44314973 1.36078721 3.22176570 -0.20330891 -1.73629070 -0.03900813 -S 0.00000000 2.04118114 4.14227050 -1.26097095 0.47948131 -0.58258531 -S 6.80393711 3.40196829 1.84100868 0.89786574 1.73603065 0.92003883 -S 1.36078745 0.68039363 0.92050451 2.76539834 1.15051879 2.90447056 -S 2.04118114 2.72157474 5.06277498 0.39572481 1.42283428 0.33438783 -S 0.00000000 7.48433087 5.06277486 -1.45036297 -87.02472503 -58.20497748 -S 3.40196859 -0.00000015 3.68201818 0.58331620 -0.35085970 0.40397714 -S 4.08236228 3.40196841 -0.00000033 0.78370442 0.65192267 0.12227780 -Li 6.80393711 5.44314943 3.68201779 -0.94283222 -0.97902412 -0.08415849 -Li 3.40196859 5.44314958 4.14227020 0.08355857 -0.43258819 0.32034953 -Li 7.48433087 -0.00000033 2.30126113 0.30999433 0.72912064 0.44457464 -Li 0.00000000 0.00000000 0.00000000 -1.52250619 84.24571016 55.63273664 -16 -Lattice="8.79231043 -0.29304161 -0.05713192 -0.21819283 7.18967006 -0.0776061 -0.03284127 -0.01638501 6.27409998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.37831229 stress="-0.0008577915269502352 -0.002457192658343901 0.0003579946883219431 -0.002457192658343901 0.0008648094922943967 -0.0009286570785542199 0.0003579946883219431 -0.0009286570785542199 -0.00048780239946939063" free_energy=-81.5579176 pbc="T T T" -Sc 2.53224262 4.00803374 1.15560172 -0.21710934 -0.11979612 0.03314270 -Sc 0.34842311 3.67435265 3.58860513 0.19649640 -0.25487681 0.18866887 -Sc 4.86128574 5.97542290 2.26754163 -0.11702567 0.14959276 -0.02063156 -Sc 5.89470116 6.25982573 5.38339060 -0.00391858 -0.00895243 -0.02971807 -S 5.66274565 0.83071072 3.66874925 0.33297020 -0.02412267 -0.17576503 -S -0.08137868 1.66251211 4.75204446 -0.17098000 -0.19026224 0.15989256 -S 7.69744990 3.13555509 1.70045788 0.06889069 0.37493154 0.04738407 -S 2.09812514 1.53864393 1.57107274 -0.00267146 0.13688215 0.07458492 -S 2.50131555 2.15000641 5.79833511 -0.19914516 0.01824379 -0.14324752 -S -0.85233116 5.40934323 4.89461094 -0.01911777 -0.19416816 -0.09282434 -S 3.92628152 -0.28062456 4.32922706 -0.33205244 -0.44111104 0.02099837 -S 4.45597191 3.13583636 -0.05909023 0.52077976 0.52525730 -0.05010536 -Li 6.33856882 3.57969045 3.70450483 0.00591726 -0.37375892 0.03661398 -Li 3.64883970 4.40188632 4.38599898 -0.16359623 -0.02174382 -0.14785904 -Li 8.03938132 -0.29103569 3.32289159 0.18546492 -0.05869423 -0.08470628 -Li -0.17521042 1.35664114 0.72822644 -0.08490257 0.48257890 0.18357172 -16 -Lattice="8.79231043 -0.29304161 -0.05713192 -0.21819283 7.18967006 -0.0776061 -0.03284127 -0.01638501 6.27409998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.37831229 stress="-0.0008577915269502352 -0.002457192658343901 0.0003579946883219431 -0.002457192658343901 0.0008648094922943967 -0.0009286570785542199 0.0003579946883219431 -0.0009286570785542199 -0.00048780239946939063" free_energy=-81.5579176 pbc="T T T" -Sc 2.53224262 4.00803374 1.15560172 -0.21710934 -0.11979612 0.03314270 -Sc 0.34842311 3.67435265 3.58860513 0.19649640 -0.25487681 0.18866887 -Sc 4.86128574 5.97542290 2.26754163 -0.11702567 0.14959276 -0.02063156 -Sc 5.89470116 6.25982573 5.38339060 -0.00391858 -0.00895243 -0.02971807 -S 5.66274565 0.83071072 3.66874925 0.33297020 -0.02412267 -0.17576503 -S -0.08137868 1.66251211 4.75204446 -0.17098000 -0.19026224 0.15989256 -S 7.69744990 3.13555509 1.70045788 0.06889069 0.37493154 0.04738407 -S 2.09812514 1.53864393 1.57107274 -0.00267146 0.13688215 0.07458492 -S 2.50131555 2.15000641 5.79833511 -0.19914516 0.01824379 -0.14324752 -S -0.85233116 5.40934323 4.89461094 -0.01911777 -0.19416816 -0.09282434 -S 3.92628152 -0.28062456 4.32922706 -0.33205244 -0.44111104 0.02099837 -S 4.45597191 3.13583636 -0.05909023 0.52077976 0.52525730 -0.05010536 -Li 6.33856882 3.57969045 3.70450483 0.00591726 -0.37375892 0.03661398 -Li 3.64883970 4.40188632 4.38599898 -0.16359623 -0.02174382 -0.14785904 -Li 8.03938132 -0.29103569 3.32289159 0.18546492 -0.05869423 -0.08470628 -Li -0.17521042 1.35664114 0.72822644 -0.08490257 0.48257890 0.18357172 -4 -Lattice="3.64679055 -1.6e-07 -1.6e-07 0.0 3.64679055 -1.6e-07 0.0 0.0 3.64679055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.61261029 stress="-1.6789939606388744 0.10250983131809285 0.10521921834424512 0.10250983131809285 -1.2198421485729372 -0.02840578015504644 0.10521921834424512 -0.02840578015504644 -0.21754236823526119" free_energy=-1.63374377 pbc="T T T" -Li 3.30990277 1.02609892 2.61828861 -3.34785959 1.41207588 5.19191364 -S 0.91898083 1.77133176 1.51215037 6.45868424 -23.37516586 -4.71066419 -S 1.91585677 3.12647255 1.85731473 -3.95150001 4.51094661 9.01815639 -Sc 0.00000000 3.28211150 1.45871637 0.84067536 17.45214338 -9.49940584 -16 -Lattice="6.88511262 -2.5e-07 1.22094712 0.0 10.67036238 -4.7e-07 0.0 0.0 4.60449324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.94779426 stress="-0.012301996311841328 -0.015576492376688664 0.008283037480208375 -0.015576492376688664 -0.09149803178179043 0.01570294612552619 0.008283037480208375 0.01570294612552619 -0.05446616957026065" free_energy=-75.05819443 pbc="T T T" -Sc 4.32844406 6.52490563 0.98219055 1.24303476 -0.86138657 -0.60214948 -Sc 4.01631567 3.55678728 0.71221899 0.31773278 -0.47460091 0.42103035 -Sc 2.86879695 0.88919673 1.27614349 -1.29379747 0.72843458 -2.10964824 -Sc 5.73759383 8.89196841 5.23824102 -1.91606897 0.94826510 3.53401439 -S 0.57375936 4.44598434 2.40399201 -1.57586516 -0.27139148 0.20727959 -S 1.72127816 2.66759053 0.30523666 1.10223487 -0.20317203 -1.12414676 -S 2.29503752 5.33518111 1.17439769 1.33128214 1.14764633 -0.42675522 -S 0.00000000 7.11357496 3.45336962 0.33907255 -1.92826760 -0.29805538 -S 2.29503752 9.78116547 2.32552080 -0.50510171 -4.05188772 2.13088533 -S 6.31135326 -0.00000023 4.18886371 1.37143867 1.43990952 -2.69209887 -S 6.31135326 2.66759037 3.80515579 -0.98478194 1.68900111 0.29177637 -S 5.16383446 0.88919664 1.29941806 0.33577481 1.24946395 0.09878810 -Li 2.29503752 8.00277170 0.40698202 -1.06814578 0.59911851 -0.21742705 -Li 4.01631567 1.77839362 3.39817345 0.76003093 -0.29352204 0.26316125 -Li 5.16383446 5.33518100 3.21795673 1.14121785 -0.60623918 0.31502472 -Li 4.59007510 8.00277162 3.11621102 -0.59805831 0.88862842 0.20832090 -16 -Lattice="6.88511262 -2.5e-07 1.22094712 0.0 10.67036238 -4.7e-07 0.0 0.0 4.60449324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.94779426 stress="-0.012301996311841328 -0.015576492376688664 0.008283037480208375 -0.015576492376688664 -0.09149803178179043 0.01570294612552619 0.008283037480208375 0.01570294612552619 -0.05446616957026065" free_energy=-75.05819443 pbc="T T T" -Sc 4.32844406 6.52490563 0.98219055 1.24303476 -0.86138657 -0.60214948 -Sc 4.01631567 3.55678728 0.71221899 0.31773278 -0.47460091 0.42103035 -Sc 2.86879695 0.88919673 1.27614349 -1.29379747 0.72843458 -2.10964824 -Sc 5.73759383 8.89196841 5.23824102 -1.91606897 0.94826510 3.53401439 -S 0.57375936 4.44598434 2.40399201 -1.57586516 -0.27139148 0.20727959 -S 1.72127816 2.66759053 0.30523666 1.10223487 -0.20317203 -1.12414676 -S 2.29503752 5.33518111 1.17439769 1.33128214 1.14764633 -0.42675522 -S 0.00000000 7.11357496 3.45336962 0.33907255 -1.92826760 -0.29805538 -S 2.29503752 9.78116547 2.32552080 -0.50510171 -4.05188772 2.13088533 -S 6.31135326 -0.00000023 4.18886371 1.37143867 1.43990952 -2.69209887 -S 6.31135326 2.66759037 3.80515579 -0.98478194 1.68900111 0.29177637 -S 5.16383446 0.88919664 1.29941806 0.33577481 1.24946395 0.09878810 -Li 2.29503752 8.00277170 0.40698202 -1.06814578 0.59911851 -0.21742705 -Li 4.01631567 1.77839362 3.39817345 0.76003093 -0.29352204 0.26316125 -Li 5.16383446 5.33518100 3.21795673 1.14121785 -0.60623918 0.31502472 -Li 4.59007510 8.00277162 3.11621102 -0.59805831 0.88862842 0.20832090 -16 -Lattice="6.41619339 -2.54045242 -1.92797705 0.0 6.90082866 -1.92797705 0.0 0.0 7.16509118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.68151357 stress="-0.04597602640913533 0.00844047776907868 -0.03203255551461858 0.00844047776907868 -0.06803730764437828 -0.0024147943177876136 -0.03203255551461858 -0.0024147943177876136 -0.10048737162299254" free_energy=-65.80415046 pbc="T T T" -Sc 4.02149729 4.05914644 0.25717655 -2.55919912 -0.37248763 -2.41996168 -Sc 4.27746228 -1.11856592 -0.25180090 -3.29293839 -1.08686647 1.31458663 -Sc 5.88151063 2.27180440 1.72409714 -1.11746170 1.28849280 -0.55612677 -Sc 5.34682780 -2.11704367 4.36426176 -7.64475575 4.70805126 -5.76161323 -S 2.13873111 -0.84681746 1.14861378 1.99114002 0.11107684 0.24599852 -S 0.00000000 5.17562149 -1.44598279 -1.05115920 -3.11495497 4.24888830 -S 1.06936559 3.02700558 4.08850035 0.80754870 -0.80494588 -0.20314019 -S 2.13873111 0.30332067 3.81273895 0.33012780 -1.33991616 0.24972235 -S 5.34682780 0.18323252 -1.65221564 0.40379391 1.01637650 -3.42822493 -S 0.00000000 3.45041433 2.02146616 0.39585547 -2.90338968 -2.31330380 -S 2.13873111 2.60359687 0.18462526 0.96752575 -0.04454540 -0.03662327 -S 3.20809670 2.75525715 -2.08864180 0.47415771 1.28055824 1.01185907 -Li 4.81214504 -0.18013215 2.25165945 -0.08898818 0.52011636 0.53935578 -Li 2.67341393 4.11709964 2.52742091 -1.24503121 -0.35312151 0.52519978 -Li 0.00000000 0.00000000 2.38836370 1.54112660 -0.59570222 0.68096336 -Li 0.00000000 0.00000000 0.00000000 10.08825759 1.69125792 5.90242008 -16 -Lattice="6.41629566 -2.31692237 -2.48151726 0.41066816 6.83961209 -1.97916643 -0.15278128 0.43202933 8.70175149" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.48682083 stress="0.00021858098879581406 -0.00013127258709778322 3.0151663289081493e-05 -0.00013127258709778322 0.00020759306788157073 0.0001269183480523298 3.0151663289081493e-05 0.0001269183480523298 -0.00012444133025761353" free_energy=-85.66862685 pbc="T T T" -Sc 3.82907859 4.36229643 0.47116619 0.00820817 -0.02825026 -0.00271472 -Sc 4.24083573 -1.22944006 -0.19778558 -0.05248711 0.02592054 -0.00654567 -Sc 6.74996800 3.51144775 1.86667449 0.04520640 -0.01175414 0.03755922 -Sc 4.49151066 -0.95754314 5.19921435 0.02282837 0.00365093 -0.02886620 -S 2.73222898 -0.25515814 1.56522090 -0.01140268 -0.00012658 0.04009655 -S -0.77484183 5.57869846 -2.27180575 0.00340897 -0.00159998 0.01282017 -S 0.68530163 3.35328017 4.88141047 0.00926648 -0.04734710 -0.01860499 -S 2.08204238 -0.80233685 5.09536109 0.00400803 -0.05005005 -0.05710003 -S 5.87653546 -0.29320933 -1.79029397 -0.03864269 0.04306246 0.00058286 -S -0.46681173 3.87878618 3.12736379 -0.01901375 -0.01595622 0.01344432 -S 2.27948431 2.80773742 -0.46095244 -0.00104951 -0.01589220 -0.03887378 -S 4.01001756 3.26979222 -1.81237328 -0.00238561 -0.01699440 -0.00751454 -Li 4.85668320 0.42836797 2.35990085 -0.01398226 0.01801635 0.01411823 -Li 2.17652718 3.63445497 3.15084300 0.03514553 -0.05304635 0.00249836 -Li 0.93769073 -0.04848606 3.18861708 -0.02250229 0.08410644 0.03572435 -Li 0.84097732 0.21558315 0.30195314 0.03339394 0.06626056 0.00337587 -16 -Lattice="6.41629566 -2.31692237 -2.48151726 0.41066816 6.83961209 -1.97916643 -0.15278128 0.43202933 8.70175149" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.48682083 stress="0.00021858098879581406 -0.00013127258709778322 3.0151663289081493e-05 -0.00013127258709778322 0.00020759306788157073 0.0001269183480523298 3.0151663289081493e-05 0.0001269183480523298 -0.00012444133025761353" free_energy=-85.66862685 pbc="T T T" -Sc 3.82907859 4.36229643 0.47116619 0.00820817 -0.02825026 -0.00271472 -Sc 4.24083573 -1.22944006 -0.19778558 -0.05248711 0.02592054 -0.00654567 -Sc 6.74996800 3.51144775 1.86667449 0.04520640 -0.01175414 0.03755922 -Sc 4.49151066 -0.95754314 5.19921435 0.02282837 0.00365093 -0.02886620 -S 2.73222898 -0.25515814 1.56522090 -0.01140268 -0.00012658 0.04009655 -S -0.77484183 5.57869846 -2.27180575 0.00340897 -0.00159998 0.01282017 -S 0.68530163 3.35328017 4.88141047 0.00926648 -0.04734710 -0.01860499 -S 2.08204238 -0.80233685 5.09536109 0.00400803 -0.05005005 -0.05710003 -S 5.87653546 -0.29320933 -1.79029397 -0.03864269 0.04306246 0.00058286 -S -0.46681173 3.87878618 3.12736379 -0.01901375 -0.01595622 0.01344432 -S 2.27948431 2.80773742 -0.46095244 -0.00104951 -0.01589220 -0.03887378 -S 4.01001756 3.26979222 -1.81237328 -0.00238561 -0.01699440 -0.00751454 -Li 4.85668320 0.42836797 2.35990085 -0.01398226 0.01801635 0.01411823 -Li 2.17652718 3.63445497 3.15084300 0.03514553 -0.05304635 0.00249836 -Li 0.93769073 -0.04848606 3.18861708 -0.02250229 0.08410644 0.03572435 -Li 0.84097732 0.21558315 0.30195314 0.03339394 0.06626056 0.00337587 -4 -Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.236964 stress="0.07033484444663293 0.007103705778902851 0.009450197321216585 0.007103705778902851 -0.03550011744123436 -0.006797877667545603 0.009450197321216585 -0.006797877667545603 -0.03526837362773731" free_energy=-19.26104772 pbc="T T T" -Sc 3.28004725 2.38491550 0.56904714 0.55773641 -0.60878963 -0.56087056 -Li 3.07761919 0.08121059 1.96526501 0.22687844 -0.04525848 0.56201298 -S 1.21371807 2.92435761 1.89500930 -0.25866351 0.09239606 0.65263458 -S 0.92429339 0.46214675 1.36567666 -0.52595134 0.56165205 -0.65377700 -4 -Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.35745739 stress="0.10764123816379684 3.492337815543788e-05 0.0007909094125760445 3.492337815543788e-05 -0.040284712566690827 -0.011991087518432976 0.0007909094125760445 -0.011991087518432976 -0.02855382439493902" free_energy=-19.40915472 pbc="T T T" -Sc 3.28466571 2.43913473 0.63257684 0.00547728 -0.00253652 0.00666676 -Li 3.28564454 0.15682167 2.33262093 0.00377545 -0.00550876 -0.00120539 -S 0.97554749 2.95619819 1.87236919 -0.00500643 0.00650309 0.00018927 -S 0.94982015 0.30047582 0.95743114 -0.00424630 0.00154219 -0.00565064 -4 -Lattice="4.62146694 -2e-07 -2e-07 0.0 4.62146694 -2e-07 0.0 0.0 3.41419146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.35745739 stress="0.10764123816379684 3.492337815543788e-05 0.0007909094125760445 3.492337815543788e-05 -0.040284712566690827 -0.011991087518432976 0.0007909094125760445 -0.011991087518432976 -0.02855382439493902" free_energy=-19.40915472 pbc="T T T" -Sc 3.28466571 2.43913473 0.63257684 0.00547728 -0.00253652 0.00666676 -Li 3.28564454 0.15682167 2.33262093 0.00377545 -0.00550876 -0.00120539 -S 0.97554749 2.95619819 1.87236919 -0.00500643 0.00650309 0.00018927 -S 0.94982015 0.30047582 0.95743114 -0.00424630 0.00154219 -0.00565064 -4 -Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.23327856 stress="-0.16109041225500326 -0.000770991065506378 -0.05092310439485849 -0.000770991065506378 -0.1054032048012768 0.0069693954493135 -0.05092310439485849 0.0069693954493135 0.029839963846263112" free_energy=-21.23578472 pbc="T T T" -Sc 0.19983215 3.85532697 1.20729921 -3.02824420 -0.12658465 -1.71248849 -Li 2.28105773 1.51698780 1.60584943 -0.37697453 0.92263589 0.11682363 -S 1.98127330 3.75411571 2.35745355 3.81798417 -0.53235491 1.05144562 -S 0.00000000 1.70414656 2.55621989 -0.41276544 -0.26369632 0.54421924 -4 -Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31201715 stress="-0.06211992691561313 1.507262038809548e-07 8.623745859617528e-05 1.507262038809548e-07 -0.06216565629341631 9.122552289336214e-06 8.623745859617528e-05 9.122552289336214e-06 0.080941739641193" free_energy=-21.36858807 pbc="T T T" -Sc 0.04911695 3.77384312 1.51540223 0.00157685 -0.00278344 0.00534569 -Li 2.17776753 1.64240536 0.71457617 0.00113744 0.00234634 -0.00854789 -S 2.18119346 3.77142011 2.74879176 -0.00111082 0.00215969 0.00419160 -S 0.05408518 1.64290839 2.74805196 -0.00160347 -0.00172259 -0.00098939 -4 -Lattice="4.2603664 -1.9e-07 -1.9e-07 0.0 4.2603664 -1.9e-07 0.0 0.0 4.2603664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31201715 stress="-0.06211992691561313 1.507262038809548e-07 8.623745859617528e-05 1.507262038809548e-07 -0.06216565629341631 9.122552289336214e-06 8.623745859617528e-05 9.122552289336214e-06 0.080941739641193" free_energy=-21.36858807 pbc="T T T" -Sc 0.04911695 3.77384312 1.51540223 0.00157685 -0.00278344 0.00534569 -Li 2.17776753 1.64240536 0.71457617 0.00113744 0.00234634 -0.00854789 -S 2.18119346 3.77142011 2.74879176 -0.00111082 0.00215969 0.00419160 -S 0.05408518 1.64290839 2.74805196 -0.00160347 -0.00172259 -0.00098939 -4 -Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.81914446 stress="-0.4625559230791642 -0.11502923305545217 -0.0966905463410442 -0.11502923305545217 -0.45511434358336134 -0.048406735308167595 -0.0966905463410442 -0.048406735308167595 -0.15795738701619183" free_energy=-11.84356214 pbc="T T T" -Sc 1.61937880 3.68134079 1.89829578 -7.07393427 -12.40251731 -6.83334847 -Li 0.00371976 1.47422802 2.57189015 0.46573898 4.36104079 2.89298778 -S 2.72404689 5.01268832 2.68446662 8.06048581 2.21649448 12.85217900 -S 1.47994769 0.54140515 1.77171611 -1.45229052 5.82498204 -8.91181831 -4 -Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.85346546 stress="-0.15689266364059531 0.0071865717864805344 0.012212222108340479 0.0071865717864805344 -0.06906564843940083 -0.010481620192170017 0.012212222108340479 -0.010481620192170017 -0.12124641023846852" free_energy=-17.91311809 pbc="T T T" -Sc 1.47803166 3.76587102 2.36655984 0.00931745 -0.00062972 0.00152356 -Li 2.86208419 1.41735209 2.06427540 -0.00860760 -0.00088751 -0.00026785 -S 0.12145729 5.28926302 3.56024460 0.00417235 -0.00312714 0.00007403 -S 1.36552000 0.23717620 0.93528877 -0.00488220 0.00464437 -0.00132974 -4 -Lattice="2.95989538 -1.3e-07 -1.3e-07 0.0 5.41405105 -2.4e-07 0.0 0.0 4.42929006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.85346546 stress="-0.15689266364059531 0.0071865717864805344 0.012212222108340479 0.0071865717864805344 -0.06906564843940083 -0.010481620192170017 0.012212222108340479 -0.010481620192170017 -0.12124641023846852" free_energy=-17.91311809 pbc="T T T" -Sc 1.47803166 3.76587102 2.36655984 0.00931745 -0.00062972 0.00152356 -Li 2.86208419 1.41735209 2.06427540 -0.00860760 -0.00088751 -0.00026785 -S 0.12145729 5.28926302 3.56024460 0.00417235 -0.00312714 0.00007403 -S 1.36552000 0.23717620 0.93528877 -0.00488220 0.00464437 -0.00132974 -4 -Lattice="2.05229172 -4.05712337 -2.57526151 0.0 5.95788467 -3.35601963 0.0 0.0 5.33246477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15575262 stress="-0.14716512009285712 -0.010126135033663825 -0.03794684136611763 -0.010126135033663825 -0.07060359266353365 0.0653724951670447 -0.03794684136611763 0.0653724951670447 -0.059297628929675626" free_energy=-18.1824305 pbc="T T T" -Sc 0.26251590 2.30002332 0.96978601 -0.43397697 -0.83708917 -3.65241873 -Li 0.42023833 0.15560012 2.98878946 0.83224689 0.08465756 0.52632506 -S 0.14455824 4.83726675 2.22471142 -2.02716359 1.60148520 -0.71171620 -S 0.41045834 2.59879011 -2.21086714 1.62889368 -0.84905359 3.83780986 -4 -Lattice="2.05229172 -4.05712337 -2.57526151 0.0 5.95788467 -3.35601963 0.0 0.0 5.33246477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.07381109 stress="-0.14316159136404746 0.015749075459234166 -0.033435133763999064 0.015749075459234166 -0.048095489672994735 0.06438753883357129 -0.033435133763999064 0.06438753883357129 0.021063545137207887" free_energy=-19.16206039 pbc="T T T" -Sc 0.53015941 2.43734551 0.71255351 -0.00796483 -0.00463905 0.00217110 -Li 0.44116730 0.09358730 3.29645614 0.00549316 0.00083024 -0.00771997 -S -0.04066158 4.96562337 2.05710268 -0.00504958 0.00318027 0.00754328 -S 0.30710569 2.39512411 -2.09369265 0.00752125 0.00062855 -0.00199442 -4 -Lattice="1.88599937 -6.54595856 -4.61994234 -1.33344656 6.55748278 -1.90534888 1.09723722 1.84348413 7.29658089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.46558885 stress="-0.0010960864658748615 -0.00012429289468758177 -0.00022683367444129417 -0.00012429289468758177 0.00017003032403754324 0.00019960135221566203 -0.00022683367444129417 0.00019960135221566203 7.497987328014817e-07" free_energy=-21.50167237 pbc="T T T" -Sc 0.60877306 3.12019443 2.18654267 0.02082625 0.03296444 0.05654057 -Li 1.02742310 1.29362030 5.19621286 -0.01870099 -0.03774240 -0.03524223 -S 1.51622131 1.14514323 0.99191132 0.01153081 -0.03075852 -0.06636700 -S -0.32337567 1.84046519 -2.65583554 -0.01365607 0.03553648 0.04506866 -4 -Lattice="3.79365366 -2.19026725 -1.9e-07 0.0 4.38053407 -1.9e-07 0.0 0.0 4.48342442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.51950637 stress="-0.3273123564168288 0.15028199591364302 0.1948251406602974 0.15028199591364302 -0.4387716152224108 -0.13909884254753443 0.1948251406602974 -0.13909884254753443 -0.16985691853006474" free_energy=-12.53368279 pbc="T T T" -Sc 3.68856240 1.40861523 2.84046903 -13.92612487 11.45251511 13.93093979 -Li 2.83619306 -0.51701970 2.15764391 0.99118543 -0.89169159 -0.62307376 -S 1.36700763 1.02231786 2.01563081 -0.44569195 -6.13598911 0.32601368 -S 1.13809610 2.84734721 1.79336992 13.38063139 -4.42483441 -13.63387971 -4 -Lattice="3.79365366 -2.19026725 -1.9e-07 0.0 4.38053407 -1.9e-07 0.0 0.0 4.48342442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.92424781 stress="-0.004736135480625783 1.038281284599806e-06 8.185115067683304e-08 1.038281284599806e-06 -0.12467080018947185 -1.7961190811554254e-07 8.185115067683304e-08 -1.7961190811554254e-07 0.06493257651460047" free_energy=-19.02031787 pbc="T T T" -Sc 3.20507539 1.73889042 3.88364611 -0.00266770 -0.00784249 0.00002845 -Li 3.20613621 -0.45407565 1.64081027 0.00014917 0.00510082 0.00050272 -S 1.31030764 0.64314267 1.64124916 0.00336376 0.00066525 -0.00085379 -S 1.30833995 2.83330317 1.64140823 -0.00084523 0.00207642 0.00032262 -4 -Lattice="4.54240658 -1.5315252 3.66e-06 9.32e-06 3.06306806 -1.57e-06 3.85e-06 -1.48e-06 5.96409941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.41156452 stress="0.006812301907482683 2.01132631581588e-06 7.202327040721728e-07 2.01132631581588e-06 -1.148929077988204 -3.708704722599832e-08 7.202327040721728e-07 -3.708704722599832e-08 0.06381751025610771" free_energy=-2.55600165 pbc="T T T" -Sc 3.83837079 1.21647477 5.16583961 0.00036989 -0.00384857 -0.00125257 -Li 3.83879636 -0.31800757 2.18267201 -0.00202659 -0.00240668 0.00015357 -S 1.56973896 0.44982831 2.18342112 0.20015971 -0.09430656 -0.01562929 -S 1.56520398 1.98101227 2.18378384 -0.19850301 0.10056182 0.01672829 -4 -Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.52784114 stress="-0.1267697178096284 -0.001056280442511373 0.02751287408499926 -0.001056280442511373 -0.1725011343830489 0.006935907487185324 0.02751287408499926 0.006935907487185324 -0.07982071263537939" free_energy=-16.53941742 pbc="T T T" -Sc 1.10026703 1.74488534 6.82569396 0.00562634 -0.01354959 0.33302675 -Li 1.44919431 0.03067179 4.13596233 -0.17441427 -0.44276343 1.87168223 -S 0.00308419 1.55433142 4.46879587 -1.10492288 -0.00314892 2.72985584 -S 1.86039050 1.55032549 2.97786539 1.27371081 0.45946194 -4.93456482 -4 -Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.55971904 stress="-0.09987217532864902 3.2290010557118224e-06 0.00019016881537558885 3.2290010557118224e-06 -0.05622032862083816 -0.00048016731739342587 0.00019016881537558885 -0.00048016731739342587 0.0323631138645061" free_energy=-21.62531545 pbc="T T T" -Sc 1.10512265 1.60651648 7.32469514 0.00493159 0.00357502 0.00392676 -Li 1.09984658 0.06526580 3.88567694 0.00083484 -0.00735693 -0.00571523 -S -0.44704681 1.59907179 5.38769587 -0.00160922 -0.00178706 -0.00368962 -S 2.65501357 1.60935998 1.81024960 -0.00415721 0.00556896 0.00547810 -4 -Lattice="3.10065083 -1.4e-07 -1.4e-07 0.0 3.10065083 -1.4e-07 0.0 0.0 7.44466311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.55971904 stress="-0.09987217532864902 3.2290010557118224e-06 0.00019016881537558885 3.2290010557118224e-06 -0.05622032862083816 -0.00048016731739342587 0.00019016881537558885 -0.00048016731739342587 0.0323631138645061" free_energy=-21.62531545 pbc="T T T" -Sc 1.10512265 1.60651648 7.32469514 0.00493159 0.00357502 0.00392676 -Li 1.09984658 0.06526580 3.88567694 0.00083484 -0.00735693 -0.00571523 -S -0.44704681 1.59907179 5.38769587 -0.00160922 -0.00178706 -0.00368962 -S 2.65501357 1.60935998 1.81024960 -0.00415721 0.00556896 0.00547810 -4 -Lattice="4.5425813 -2e-07 -2e-07 0.0 4.5425813 -2e-07 0.0 0.0 4.5425813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.0400562 stress="0.020488449602771783 0.028265169883322765 -0.026545859013198756 0.028265169883322765 -0.10774888929773604 0.005449450295711119 -0.026545859013198756 0.005449450295711119 -0.007122203003001154" free_energy=-16.04105986 pbc="T T T" -Sc 1.28393944 2.23140764 2.54192804 4.41473066 -2.02339502 -0.45152090 -S 3.17980686 0.90851626 0.00000000 -1.57311225 1.06035764 -0.70109179 -S 4.08832317 3.17980673 1.81703220 -2.30407461 1.36933414 -0.63416920 -Na 0.90851590 4.54258112 3.63406503 -0.53754379 -0.40629676 1.78678188 -4 -Lattice="4.5425813 -2e-07 -2e-07 0.0 4.5425813 -2e-07 0.0 0.0 4.5425813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.84372032 stress="0.14699021048154345 -5.940343827541139e-06 1.0138145688263436e-06 -5.940343827541139e-06 -0.17383909143607945 -0.010827402924740019 1.0138145688263436e-06 -0.010827402924740019 -0.008841872141990502" free_energy=-14.94121218 pbc="T T T" -Sc 1.22994545 2.14434167 3.13641230 0.00225207 0.00319663 -0.00396326 -S 3.49939640 1.12965060 -0.33347696 0.00052417 -0.00201900 0.00143098 -S 3.49956947 3.17290866 2.05444324 0.00136842 -0.00635668 0.00079033 -Na 1.23167409 4.41541082 3.13564668 -0.00414466 0.00517905 0.00174194 -4 -Lattice="3.49976417 -0.00069659 -0.00016239 0.00041075 7.36940339 1.42916411 0.00011501 0.89161808 3.64228156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.05691765 stress="-1.2928256305261398e-05 -1.1215292850190116e-05 4.130402924426446e-05 -1.1215292850190116e-05 2.0991281212933303e-05 -4.432557501965017e-05 4.130402924426446e-05 -4.432557501965017e-05 2.071649877366629e-05" free_energy=-21.05698067 pbc="T T T" -Sc 0.94750225 4.09912381 3.18826745 -0.00000630 0.00001491 -0.00013113 -S 2.69728068 1.93171588 0.77777254 -0.00056530 0.00022861 0.00003576 -S 2.69740589 5.37434979 1.95656809 0.00055251 -0.00034320 0.00024618 -Na 0.94776294 7.78409759 3.90337834 0.00001910 0.00009968 -0.00015081 -4 -Lattice="3.46231068 -1.5e-07 -1.5e-07 0.0 3.70221924 -1.6e-07 0.0 0.0 3.67830784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.30830904 stress="-1.4344950546540893 -0.15717663755713693 0.11524934384437625 -0.15717663755713693 -1.6387806579770061 0.027881464889741577 0.11524934384437625 0.027881464889741577 -0.17887686291845808" free_energy=-2.32425804 pbc="T T T" -Li 2.98955179 0.51232719 1.41649321 -1.58226126 -2.79124969 -5.05865137 -S 1.95915965 1.88224065 1.71379121 13.95197584 6.07890647 -10.34299150 -S 1.13527637 0.53296558 2.18510620 2.66732200 1.35618968 6.72532067 -Sc 0.34623107 2.59155349 2.20698483 -15.03703657 -4.64384646 8.67632220 -4 -Lattice="3.45117095 -0.1820903 -1.48628891 0.0 3.73493638 0.62482384 0.0 0.0 6.84832443" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.18747315 stress="0.0010144364103805553 -0.017431760323686783 0.06991552120144381 -0.017431760323686783 -0.049887847196328286 -0.019790524663983414 0.06991552120144381 -0.019790524663983414 -0.04313972482352678" free_energy=-15.21111804 pbc="T T T" -Sc 2.89105602 0.30460579 2.77475325 -0.26111710 -0.40511152 0.13975192 -S 1.25300518 2.61445546 0.00000002 -0.62055853 1.51264295 -1.85681919 -S 0.00000000 0.74698728 2.17946210 1.97277862 -0.28758831 -0.40321886 -Na 2.38579189 1.87422571 4.67720306 -1.09110298 -0.81994312 2.12028613 -4 -Lattice="3.45117095 -0.1820903 -1.48628891 0.0 3.73493638 0.62482384 0.0 0.0 6.84832443" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.28369076 stress="-0.04072637221320763 -0.028075404600236695 0.058696124184512886 -0.028075404600236695 -0.019234779530494073 -0.017607137998252833 0.058696124184512886 -0.017607137998252833 -0.06850811321612814" free_energy=-14.35483833 pbc="T T T" -Sc 3.26525271 0.55407825 2.74198741 0.00646650 -0.00301739 -0.00313555 -S 1.27652788 2.16067423 0.06304379 -0.00668133 0.00007999 -0.00086394 -S -0.34823502 0.81637067 1.98935614 -0.00287234 0.00117901 -0.00185501 -Na 2.33630752 2.00915109 4.83703102 0.00308717 0.00175840 0.00585450 -4 -Lattice="4.22915819 0.10740923 -1.56430987 0.21498568 3.49446737 0.39970135 2.55073614 -1.93864308 12.02887904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.75017617 stress="-8.160829355674492e-06 -3.1633466212166565e-06 3.493528695485007e-05 -3.1633466212166565e-06 -1.0591528911167595e-06 -5.977430874767137e-06 3.493528695485007e-05 -5.977430874767137e-06 7.56464165227195e-05" free_energy=-13.87179728 pbc="T T T" -Sc 2.73889627 -0.98922477 8.43632762 -0.00861160 -0.00137212 -0.01789942 -S 1.51307367 2.23629161 -0.21098387 0.00874917 -0.00147549 0.00249000 -S 2.69729488 0.63212203 -0.11282060 -0.00193770 -0.00511983 0.01278669 -Na 5.65939938 0.58607837 9.68503960 0.00180013 0.00796743 0.00262273 -4 -Lattice="3.12296602 -1.4e-07 -0.09502206 0.0 3.74473919 -1.6e-07 0.0 0.0 4.48707624" Properties=species:S:1:pos:R:3:forces:R:3 energy=5.28912545 stress="-1.6657382901751554 -0.13024204673252962 -0.10700181283034736 -0.13024204673252962 -1.5982212795936463 -0.3264828655649798 -0.10700181283034736 -0.3264828655649798 -0.22869602476601064" free_energy=5.27652678 pbc="T T T" -Li 0.37375198 0.32472212 2.59859425 -1.89877437 -1.52142055 3.57219781 -S 1.55121195 2.75234811 2.39658496 -0.57149153 26.57573556 4.37513584 -S 0.00885323 2.12044033 2.60790027 14.14482322 6.08068884 12.43740506 -Sc 1.87377961 1.12342186 1.85184378 -11.67455732 -31.13500386 -20.38473871 -16 -Lattice="6.58776267 -2.90877832 -2.16336841 0.0 7.20136156 -2.16336841 0.0 0.0 7.51929327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.56592523 stress="-0.07722590383837911 0.0033046698730107953 0.03560039245955274 0.0033046698730107953 0.003134316001623184 -0.005017703120637123 0.03560039245955274 -0.005017703120637123 -0.03461076156030251" free_energy=-61.70563578 pbc="T T T" -Sc 6.38715291 -0.88710306 -0.79298306 -0.36374096 -0.64677910 -0.56127613 -Sc 1.09796047 0.11531704 -0.54084210 22.16467429 1.54755605 -9.10244067 -Sc 1.64694067 3.47359964 3.21005520 1.88754333 0.60700172 0.56153880 -Sc 5.48980220 -0.02352809 1.86232459 -2.64576884 1.29284020 2.26747806 -S 1.09796047 -0.48479640 2.14586966 -0.08399939 1.29843189 -1.34736699 -S 3.29388134 -0.85427572 3.12428948 0.71470003 1.27934805 -0.40594202 -S 3.84286154 3.70423383 2.12837100 0.12412595 -0.42664711 -1.05462948 -S 2.19592087 5.03154185 -2.52392980 -1.80332190 2.28353205 -0.89792476 -S 3.84286154 3.10412039 4.18847501 0.70390619 -1.23795698 -1.30956296 -S 5.48980220 2.97703925 -0.91890224 -0.52689827 -0.24193960 0.97802022 -S 4.94082200 0.21887009 4.54903642 0.75418761 -0.93004611 0.20746066 -S 3.29388134 3.34651857 -1.27071425 0.94216998 -1.03918157 2.85804367 -Li 3.84286154 0.10355305 -0.54959143 -0.16761883 0.24745488 -0.53336271 -Li 0.54898020 0.95782877 4.47202010 0.36922528 -1.32385903 -1.23659428 -Li 1.64694067 4.07371315 0.52334335 0.54620224 0.81339134 -0.92491658 -Li 0.00000000 0.00000000 0.00000000 -22.61538669 -3.52314668 10.50147517 -16 -Lattice="6.58776267 -2.90877832 -2.16336841 0.0 7.20136156 -2.16336841 0.0 0.0 7.51929327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.56592523 stress="-0.07722590383837911 0.0033046698730107953 0.03560039245955274 0.0033046698730107953 0.003134316001623184 -0.005017703120637123 0.03560039245955274 -0.005017703120637123 -0.03461076156030251" free_energy=-61.70563578 pbc="T T T" -Sc 6.38715291 -0.88710306 -0.79298306 -0.36374096 -0.64677910 -0.56127613 -Sc 1.09796047 0.11531704 -0.54084210 22.16467429 1.54755605 -9.10244067 -Sc 1.64694067 3.47359964 3.21005520 1.88754333 0.60700172 0.56153880 -Sc 5.48980220 -0.02352809 1.86232459 -2.64576884 1.29284020 2.26747806 -S 1.09796047 -0.48479640 2.14586966 -0.08399939 1.29843189 -1.34736699 -S 3.29388134 -0.85427572 3.12428948 0.71470003 1.27934805 -0.40594202 -S 3.84286154 3.70423383 2.12837100 0.12412595 -0.42664711 -1.05462948 -S 2.19592087 5.03154185 -2.52392980 -1.80332190 2.28353205 -0.89792476 -S 3.84286154 3.10412039 4.18847501 0.70390619 -1.23795698 -1.30956296 -S 5.48980220 2.97703925 -0.91890224 -0.52689827 -0.24193960 0.97802022 -S 4.94082200 0.21887009 4.54903642 0.75418761 -0.93004611 0.20746066 -S 3.29388134 3.34651857 -1.27071425 0.94216998 -1.03918157 2.85804367 -Li 3.84286154 0.10355305 -0.54959143 -0.16761883 0.24745488 -0.53336271 -Li 0.54898020 0.95782877 4.47202010 0.36922528 -1.32385903 -1.23659428 -Li 1.64694067 4.07371315 0.52334335 0.54620224 0.81339134 -0.92491658 -Li 0.00000000 0.00000000 0.00000000 -22.61538669 -3.52314668 10.50147517 -4 -Lattice="5.22500575 -2.3e-07 -2.3e-07 0.0 5.00461171 -2.2e-07 0.0 0.0 3.52289892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.19258724 stress="0.05923510149749403 0.019411827476592775 -0.02680663760313435 0.019411827476592775 -0.09848110787012677 0.026554118570745782 -0.02680663760313435 0.026554118570745782 -0.022403423919690742" free_energy=-16.20329428 pbc="T T T" -Sc 4.03990762 3.64695927 2.51846648 0.24705832 -3.37839481 1.84952328 -S 1.56750157 2.50230584 0.35228989 -1.08646104 0.74507606 -0.42502420 -S 2.61250288 -0.00000011 1.76144934 -0.31519006 2.07179576 -1.10706197 -Na 5.22500559 1.00092221 2.11373936 1.15459278 0.56152299 -0.31743711 -4 -Lattice="5.22500575 -2.3e-07 -2.3e-07 0.0 5.00461171 -2.2e-07 0.0 0.0 3.52289892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.01210474 stress="0.1181212791106033 7.708014110100789e-07 1.0637691112662628e-05 7.708014110100789e-07 -0.08982051859435047 -2.7477058039967128e-05 1.0637691112662628e-05 -2.7477058039967128e-05 0.005486268633486229" free_energy=-14.10644507 pbc="T T T" -Sc 4.66664225 4.28883097 2.21814926 0.00506719 -0.00111914 -0.00507862 -S 2.05549312 1.78649305 0.29235013 0.00050964 0.00249855 0.00384345 -S 2.05759122 -0.71178700 1.94876088 -0.00146469 0.00033313 0.00872809 -Na 4.66519101 1.78665013 2.28668480 -0.00411215 -0.00171254 -0.00749292 -4 -Lattice="4.80920213 7.603e-05 -0.00135918 2.576e-05 7.55911531 -0.0008558 0.00068656 0.000659 2.74472877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.99011835 stress="-9.237433506307222e-08 -2.3198441119082893e-06 3.0308768315289102e-06 -2.3198441119082893e-06 -5.659057735764958e-06 2.130607796720635e-06 3.0308768315289102e-06 2.130607796720635e-06 -9.07883675941853e-06" free_energy=-17.07335408 pbc="T T T" -Sc 4.29677208 6.48000103 1.62151205 0.00048526 0.00000411 0.00040618 -S 1.89119683 2.69947486 0.31775811 -0.00049905 0.00042969 -0.00072416 -S 1.89219090 6.48028328 1.61865012 0.00027337 -0.00017149 0.00086633 -Na 4.29619451 2.70067125 1.69234350 -0.00025957 -0.00026231 -0.00054835 -4 -Lattice="3.88555808 -0.68400189 -0.24223854 0.0 5.14783267 0.33100935 0.0 0.0 4.07691838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.65263571 stress="-0.24180111128856638 0.01817878368207431 0.013694449703706476 0.01817878368207431 0.002342450439781127 -0.019647009600154065 0.013694449703706476 -0.019647009600154065 -0.08911984732913163" free_energy=-15.65746233 pbc="T T T" -Sc 3.33113833 2.31866554 1.38097358 -3.93944643 2.06438944 1.02489727 -S 2.66338590 -0.21687483 3.33821719 0.63410443 0.11122553 -0.09169799 -S 1.16566742 1.85393250 1.28280769 1.31590266 -2.60038508 -0.58666633 -Na 0.46885141 3.90139131 3.66922656 1.98943934 0.42477010 -0.34653295 -4 -Lattice="3.88555808 -0.68400189 -0.24223854 0.0 5.14783267 0.33100935 0.0 0.0 4.07691838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.00263699 stress="-0.1834367415642669 -0.015703667700154723 -0.005049772063182511 -0.015703667700154723 0.04387059566810027 -0.007849384379183172 -0.005049772063182511 -0.007849384379183172 -0.05469164035501073" free_energy=-17.02347903 pbc="T T T" -Sc 2.94527587 2.21364022 1.38259167 0.00374717 0.00243517 -0.00801520 -S 2.95591690 0.12711443 3.32364021 0.00119476 -0.00078740 0.00057334 -S 0.85491343 1.49705723 1.38463742 0.00254728 0.00286392 0.00718596 -Na 0.87293686 4.01930253 3.58035568 -0.00748921 -0.00451169 0.00025589 -4 -Lattice="5.19507909 -0.29893141 -0.14206941 0.22449352 3.82269939 0.16064207 0.09514013 -0.1664651 3.82780795" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68411397 stress="2.80057762780207e-06 6.411246966561654e-06 1.2551550021968713e-06 6.411246966561654e-06 -2.8503617770428523e-05 -1.1475919546759623e-05 1.2551550021968713e-06 -1.1475919546759623e-05 -3.48933128059785e-05" free_energy=-21.7031184 pbc="T T T" -Sc 3.98136951 1.42814407 1.24992012 0.00053365 0.00052723 0.00059579 -S 4.14097791 3.26104879 3.24907684 -0.00016976 -0.00052822 -0.00052415 -S 1.38325457 1.58022180 1.32364267 -0.00012687 -0.00005314 -0.00007918 -Na 1.54328987 3.40805512 3.31757377 -0.00023702 0.00005413 0.00000754 -4 -Lattice="3.6433462 -0.65273841 -0.56122636 0.0 3.70135637 -0.56122636 0.0 0.0 3.74366318" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.00944438 stress="-0.3645912984039968 0.01886683200688981 0.17467274865130775 0.01886683200688981 -0.5736670686413252 0.061725815154273916 0.17467274865130775 0.061725815154273916 -0.3839008177156395" free_energy=-14.01572674 pbc="T T T" -Li 2.84023385 1.40166548 -0.40488576 -1.11461297 0.95934655 1.75416423 -S 3.24212751 1.11509193 1.45770418 -1.24174823 -3.04314690 -2.24729587 -S 0.79621021 3.47307912 1.55881213 6.20543500 -0.29725634 -6.26089133 -Sc 2.91467696 3.11314018 2.33930482 -3.84907379 2.38105668 6.75402297 -4 -Lattice="3.6433462 -0.65273841 -0.56122636 0.0 3.70135637 -0.56122636 0.0 0.0 3.74366318" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.65448525 stress="-0.2211580103715866 -0.0871998590331696 -0.02885084300313865 -0.0871998590331696 -0.5222412584089556 0.12153100628991528 -0.02885084300313865 0.12153100628991528 -0.2610264264255578" free_energy=-16.6814162 pbc="T T T" -Li 3.11123396 1.52030178 -0.20955829 -0.00700157 -0.00999562 0.04401645 -S 2.67890502 1.10877733 1.58217530 0.01689009 -0.02769717 -0.01785285 -S 0.96420097 3.30273222 1.11028101 0.10629112 -0.02013282 -0.08272633 -Sc 3.03890862 -0.53019096 3.02926370 -0.11617963 0.05782561 0.05656273 -4 -Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.94266653 stress="-0.8934936429762688 0.08084325848252946 0.16910156813093352 0.08084325848252946 -1.1591347714665143 -0.08691793163257223 0.16910156813093352 -0.08691793163257223 -0.2264179071461333" free_energy=-8.94625021 pbc="T T T" -Li 0.13907142 1.67298434 1.55281295 -1.18036568 0.83243923 -0.76628552 -S 1.56053881 3.23452119 1.73480236 -12.49054492 -7.95831129 3.59571627 -S 3.17154801 3.64036407 1.23769952 14.98867047 -6.96261542 -6.55322045 -Sc 2.01312893 1.17653913 1.77109717 -1.31775987 14.08848749 3.72378970 -4 -Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63462154 stress="-0.6686959950489374 0.13890650817815256 1.0553705365864743e-06 0.13890650817815256 -0.9323671778421697 1.1953488617526581e-06 1.0553705365864743e-06 1.1953488617526581e-06 -0.15445338568630299" free_energy=-11.6844488 pbc="T T T" -Li -0.15513981 1.81231309 1.57421778 -0.00040572 0.00205659 0.00064150 -S 1.41407728 3.05998442 1.57406039 -0.00066905 -0.00151830 -0.00016568 -S 3.66164042 3.73182879 1.57405993 -0.00014281 0.00003513 -0.00025963 -Sc 1.96370927 1.12028248 1.57407390 0.00121758 -0.00057343 -0.00021620 -4 -Lattice="4.02625785 -1.8e-07 -1.8e-07 0.0 3.92179687 -1.7e-07 0.0 0.0 2.95182841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63462154 stress="-0.6686959950489374 0.13890650817815256 1.0553705365864743e-06 0.13890650817815256 -0.9323671778421697 1.1953488617526581e-06 1.0553705365864743e-06 1.1953488617526581e-06 -0.15445338568630299" free_energy=-11.6844488 pbc="T T T" -Li -0.15513981 1.81231309 1.57421778 -0.00040572 0.00205659 0.00064150 -S 1.41407728 3.05998442 1.57406039 -0.00066905 -0.00151830 -0.00016568 -S 3.66164042 3.73182879 1.57405993 -0.00014281 0.00003513 -0.00025963 -Sc 1.96370927 1.12028248 1.57407390 0.00121758 -0.00057343 -0.00021620 -4 -Lattice="7.24390938 -3.1e-07 0.22190715 0.0 2.95490023 -1.3e-07 0.0 0.0 3.19028041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.04271469 stress="-0.19498666268392473 0.01900837703822772 0.007102549501888226 0.01900837703822772 -0.07268483381804194 -0.006611276773412771 0.007102549501888226 -0.006611276773412771 -0.05740529126812234" free_energy=-17.08277428 pbc="T T T" -Sc 6.51027405 2.69977738 0.34412472 -0.96329507 -0.65581222 -1.40734527 -Li 1.37941036 1.82045712 1.46079909 -3.85067781 -0.93024038 0.15594254 -S 3.15934306 1.94477422 1.51071162 4.00128176 0.72836967 -0.04438616 -S 5.07073657 0.88647030 1.75047523 0.81269113 0.85768292 1.29578889 -4 -Lattice="7.24390938 -3.1e-07 0.22190715 0.0 2.95490023 -1.3e-07 0.0 0.0 3.19028041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.03764877 stress="-0.14801938723309077 -0.04469600749400725 -0.020377766268801122 -0.04469600749400725 -0.05560229436222716 -0.005220217410127872 -0.020377766268801122 -0.005220217410127872 -0.0982136716683764" free_energy=-17.10940092 pbc="T T T" -Sc 6.57819338 3.63671020 0.19666074 -0.00179201 0.00614159 -0.00260649 -Li 1.34803373 1.42499748 1.41715153 -0.00182448 0.00234362 0.00227362 -S 3.30565525 1.97055731 1.61701487 0.00286822 -0.00758740 -0.00488000 -S 4.88788168 0.31921400 1.83528352 0.00074826 -0.00089780 0.00521286 -4 -Lattice="8.09174376 0.01085692 0.58251537 0.0007764 3.18423356 0.00543898 0.12439136 -0.00454825 3.57207497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23535977 stress="0.0005019020934149435 8.152807143994995e-05 8.685111129041387e-05 8.152807143994995e-05 -0.00014794579256913846 -7.787343691090765e-07 8.685111129041387e-05 -7.787343691090765e-07 -3.5883678025018903e-05" free_energy=-18.31922599 pbc="T T T" -Sc 7.15895930 0.39398735 0.52444788 -0.00401116 -0.00388715 0.00023011 -Li 1.59873680 1.97313172 1.64105586 0.00202981 -0.00240939 -0.00529217 -S 3.93893178 1.99236525 1.88132493 0.01957435 0.00645550 0.01167998 -S 5.48924211 0.39596013 2.37701836 -0.01759300 -0.00015896 -0.00661792 -4 -Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.2129444 stress="-0.025339137166867844 -0.06481946524606284 -0.00021634287100440007 -0.06481946524606284 -0.12915966391188025 -0.06367231093352377 -0.00021634287100440007 -0.06367231093352377 0.025872165360459616" free_energy=-20.22189683 pbc="T T T" -Sc 2.93390770 3.05247866 1.58510494 1.54584568 0.39719606 -0.18421769 -Li 0.73367611 2.28642648 1.93385951 -1.72272918 1.20121702 0.54013916 -S 0.44944108 0.28300126 1.98377849 1.21531735 -0.53130638 1.43823872 -S 3.63240383 0.93453355 -1.21074671 -1.03843385 -1.06710670 -1.79416020 -4 -Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.09167694 stress="-0.03575407334392181 -0.03952082955022983 -0.008486052794361185 -0.03952082955022983 -0.06729120979568846 -0.04211560978608433 -0.008486052794361185 -0.04211560978608433 -0.044123445949861166" free_energy=-22.09245795 pbc="T T T" -Sc 3.02418848 3.17622425 1.71851555 0.00006657 0.00234064 0.00854484 -Li 0.15176982 2.17648538 1.73432483 0.00534168 0.00168516 -0.00483942 -S 0.84784648 0.08904551 2.51364276 -0.00289117 -0.00054864 -0.00125771 -S 3.72562398 1.11468480 -1.67448692 -0.00251708 -0.00347715 -0.00244771 -4 -Lattice="4.03600425 -1.51746479 -1.1625239 0.0 4.3118476 -1.1625239 0.0 0.0 4.46581365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.09167694 stress="-0.03575407334392181 -0.03952082955022983 -0.008486052794361185 -0.03952082955022983 -0.06729120979568846 -0.04211560978608433 -0.008486052794361185 -0.04211560978608433 -0.044123445949861166" free_energy=-22.09245795 pbc="T T T" -Sc 3.02418848 3.17622425 1.71851555 0.00006657 0.00234064 0.00854484 -Li 0.15176982 2.17648538 1.73432483 0.00534168 0.00168516 -0.00483942 -S 0.84784648 0.08904551 2.51364276 -0.00289117 -0.00054864 -0.00125771 -S 3.72562398 1.11468480 -1.67448692 -0.00251708 -0.00347715 -0.00244771 -4 -Lattice="3.56550596 -1.6e-07 -1.6e-07 0.0 3.56550596 -1.6e-07 0.0 0.0 5.69366565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.38008931 stress="-0.5513119187065347 -0.21210748526608386 -0.22009862034057215 -0.21210748526608386 -0.9566110797913848 0.057579262630818195 -0.22009862034057215 0.057579262630818195 -0.2869866079374013" free_energy=-7.38016178 pbc="T T T" -Sc 3.56245428 0.89034273 2.45247932 -20.40114155 -18.44466499 -7.06374828 -Li 2.18376390 2.90559371 3.27250414 3.58268506 2.19698884 1.79452869 -S 1.49566575 1.20258441 3.54888195 12.54430730 -2.44257290 16.22072925 -S 0.71310119 2.49585421 2.27746640 4.27414919 18.69024904 -10.95150965 -4 -Lattice="3.56550596 -1.6e-07 -1.6e-07 0.0 3.56550596 -1.6e-07 0.0 0.0 5.69366565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.86640405 stress="0.03406557705401265 -4.124451645474916e-06 0.019419755922080676 -4.124451645474916e-06 -0.14529497991536292 1.7377703330921057e-05 0.019419755922080676 1.7377703330921057e-05 -0.009008153228945182" free_energy=-21.89179537 pbc="T T T" -Sc 3.02375607 0.98215121 1.99154870 0.00317138 -0.00015532 -0.00358799 -Li 2.06523055 2.76507966 3.64286247 -0.00171434 -0.00030331 0.00058469 -S 1.66362069 0.98231785 4.43239965 -0.00050351 -0.00018855 0.00277142 -S 1.20237785 2.76482633 1.48452100 -0.00095354 0.00064718 0.00023188 -4 -Lattice="3.48811878 0.0001421 0.39825893 0.00085616 4.2953013 0.00108114 0.70450401 -0.00104788 5.26498676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2782104 stress="-6.029497543895256e-06 -5.162102537653008e-07 3.681647780539128e-06 -5.162102537653008e-07 4.4679843077635305e-07 -6.468450397700374e-07 3.681647780539128e-06 -6.468450397700374e-07 -3.55548815657765e-06" free_energy=-23.27930623 pbc="T T T" -Sc 3.36315048 1.18367766 1.83687851 0.00015536 -0.00006680 0.00003584 -Li 2.27267832 3.33001954 4.37113780 0.00061647 0.00003927 0.00047051 -S 2.28798495 1.18244286 3.93256302 0.00005347 -0.00002739 -0.00031043 -S 1.28961342 3.33039106 1.43187387 -0.00082529 0.00005492 -0.00019593 +Lattice="5.67882346 -2.5e-07 -2.5e-07 0.0 5.21417476 -2.3e-07 0.0 0.0 5.43604387" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.954319000244141 pbc="T T T" +Li 3.71755330 2.63233540 4.31813443 0.33665934 -0.84183389 0.04134953 +Li 3.36021328 0.30501051 2.64719953 1.84883654 -2.60178232 -0.87667620 +Li 0.45416061 4.25027760 2.46411249 -2.27358937 -0.18941672 -3.61606526 +S 0.56788235 1.56425246 3.26162639 -6.38652325 -4.02662992 16.57620430 +S 2.83941173 3.12850499 2.17441783 8.94606400 5.27892160 -8.99399281 +S 4.54305877 2.08567012 2.17441785 -7.01460743 17.25875092 -0.85438740 +S 4.54305877 4.17134003 3.26162670 -0.80105656 -3.02740121 4.05895615 +S 1.70364704 0.00000008 3.26162641 -0.25321949 19.60201836 3.35766554 +S 2.27152938 1.56425254 2.71802209 9.54767990 -5.62699318 3.47307873 +Sc 5.11094111 0.52141772 2.17441779 3.76353693 -15.89608765 -8.24742126 +Sc 1.13576469 2.60708743 2.17441771 -11.10550690 3.64992046 -25.73462296 +Sc 1.70364704 3.64992241 3.26162658 3.39172411 -13.57947445 20.81591415 +16 +Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.54156494140625 pbc="T T T" +Sc 1.70678403 6.33513323 2.85200452 -0.32139954 -0.30018163 0.64930940 +Sc 2.50960454 5.07122310 0.41899467 0.02694118 -1.77810407 0.42292225 +Sc 0.62740112 0.36223018 3.35196076 -1.19900990 -0.26778370 -0.24840945 +Sc 0.62740112 1.81115113 0.83799009 1.08904004 -0.46469200 0.10876394 +S 5.64661028 1.81115080 0.41899458 0.59598124 -0.43911609 -0.09042500 +S 5.64661028 0.36222993 2.93296525 5.22357225 -0.55822247 5.14832783 +S 4.39180797 2.53561134 2.93296525 -0.90847147 1.22884738 0.75938356 +S 4.39180797 3.98453230 -0.00000051 1.19111431 -2.11332846 -0.26005751 +S 6.27401140 -2.17338171 4.60894575 1.57069576 0.42054063 -0.60870755 +S 3.76440685 -2.17338160 4.18995080 -1.79139876 1.84038472 -0.91599560 +S 4.39180797 0.36222996 1.67598004 -4.16569328 -0.32315701 -5.60575438 +S 6.27401140 -2.89784223 2.09497517 -0.09687251 -0.65715873 1.09785020 +Li 1.88220343 -1.08669080 0.41899499 0.19296131 1.34423351 0.13496380 +Li 0.62740112 3.26007208 3.35196063 0.02568080 0.73411423 -0.07399710 +Li 0.00000000 4.34676277 0.83799003 -2.23685908 1.04588532 0.09771728 +Li 3.13700574 1.81115099 -0.00000032 0.80371761 0.28773808 -0.61589319 +16 +Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.54156494140625 pbc="T T T" +Sc 1.70678403 6.33513323 2.85200452 -0.32139954 -0.30018163 0.64930940 +Sc 2.50960454 5.07122310 0.41899467 0.02694118 -1.77810407 0.42292225 +Sc 0.62740112 0.36223018 3.35196076 -1.19900990 -0.26778370 -0.24840945 +Sc 0.62740112 1.81115113 0.83799009 1.08904004 -0.46469200 0.10876394 +S 5.64661028 1.81115080 0.41899458 0.59598124 -0.43911609 -0.09042500 +S 5.64661028 0.36222993 2.93296525 5.22357225 -0.55822247 5.14832783 +S 4.39180797 2.53561134 2.93296525 -0.90847147 1.22884738 0.75938356 +S 4.39180797 3.98453230 -0.00000051 1.19111431 -2.11332846 -0.26005751 +S 6.27401140 -2.17338171 4.60894575 1.57069576 0.42054063 -0.60870755 +S 3.76440685 -2.17338160 4.18995080 -1.79139876 1.84038472 -0.91599560 +S 4.39180797 0.36222996 1.67598004 -4.16569328 -0.32315701 -5.60575438 +S 6.27401140 -2.89784223 2.09497517 -0.09687251 -0.65715873 1.09785020 +Li 1.88220343 -1.08669080 0.41899499 0.19296131 1.34423351 0.13496380 +Li 0.62740112 3.26007208 3.35196063 0.02568080 0.73411423 -0.07399710 +Li 0.00000000 4.34676277 0.83799003 -2.23685908 1.04588532 0.09771728 +Li 3.13700574 1.81115099 -0.00000032 0.80371761 0.28773808 -0.61589319 +16 +Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.54156494140625 pbc="T T T" +Sc 1.70678403 6.33513323 2.85200452 -0.32139954 -0.30018163 0.64930940 +Sc 2.50960454 5.07122310 0.41899467 0.02694118 -1.77810407 0.42292225 +Sc 0.62740112 0.36223018 3.35196076 -1.19900990 -0.26778370 -0.24840945 +Sc 0.62740112 1.81115113 0.83799009 1.08904004 -0.46469200 0.10876394 +S 5.64661028 1.81115080 0.41899458 0.59598124 -0.43911609 -0.09042500 +S 5.64661028 0.36222993 2.93296525 5.22357225 -0.55822247 5.14832783 +S 4.39180797 2.53561134 2.93296525 -0.90847147 1.22884738 0.75938356 +S 4.39180797 3.98453230 -0.00000051 1.19111431 -2.11332846 -0.26005751 +S 6.27401140 -2.17338171 4.60894575 1.57069576 0.42054063 -0.60870755 +S 3.76440685 -2.17338160 4.18995080 -1.79139876 1.84038472 -0.91599560 +S 4.39180797 0.36222996 1.67598004 -4.16569328 -0.32315701 -5.60575438 +S 6.27401140 -2.89784223 2.09497517 -0.09687251 -0.65715873 1.09785020 +Li 1.88220343 -1.08669080 0.41899499 0.19296131 1.34423351 0.13496380 +Li 0.62740112 3.26007208 3.35196063 0.02568080 0.73411423 -0.07399710 +Li 0.00000000 4.34676277 0.83799003 -2.23685908 1.04588532 0.09771728 +Li 3.13700574 1.81115099 -0.00000032 0.80371761 0.28773808 -0.61589319 +16 +Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.5047378540039 pbc="T T T" +Sc 4.33220724 2.18359541 8.14837150 -0.41969153 -0.15859099 -0.61432171 +Sc 2.38626601 3.58204938 6.37038901 -1.06525910 0.06969932 1.03771436 +Sc 0.00000000 3.30650726 -0.00000014 -0.13418579 2.02784300 0.75027078 +Sc 2.38626601 -1.37771151 3.98149324 -4.73544836 -1.60389805 -1.65950632 +S 0.95450641 0.55108450 3.98149326 1.01110196 -0.75356644 0.24624561 +S 1.43175959 3.03096488 2.38889575 -0.34624150 1.82853985 -0.84044480 +S 2.38626601 0.27554212 2.38889580 -0.01884028 0.33974707 -0.09057611 +S 4.29527878 1.92879567 0.79629822 0.46939188 0.06617354 0.73464072 +S 0.00000000 3.85759178 7.16668782 0.65550667 -0.80196089 -0.84584880 +S 4.29527878 -1.92879617 4.77779175 3.39409256 -1.53702164 2.92606449 +S 0.00000000 1.65325363 1.59259729 -0.55105084 0.37781236 -0.59626508 +S 4.29527878 0.27554204 3.98149302 0.19130212 0.76423973 0.12116031 +Li 0.00000000 1.10216911 7.16668794 0.48398101 0.90385139 -0.80821943 +Li 4.77253196 2.20433790 5.57409016 0.95097417 -0.45725453 -1.87906396 +Li 1.90901277 1.65325355 -0.00000022 0.87033343 -1.22560406 0.66838878 +Li 3.81802560 -2.20433840 -0.00000019 -0.75596583 0.15999062 0.84976095 +16 +Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.5047378540039 pbc="T T T" +Sc 4.33220724 2.18359541 8.14837150 -0.41969153 -0.15859099 -0.61432171 +Sc 2.38626601 3.58204938 6.37038901 -1.06525910 0.06969932 1.03771436 +Sc 0.00000000 3.30650726 -0.00000014 -0.13418579 2.02784300 0.75027078 +Sc 2.38626601 -1.37771151 3.98149324 -4.73544836 -1.60389805 -1.65950632 +S 0.95450641 0.55108450 3.98149326 1.01110196 -0.75356644 0.24624561 +S 1.43175959 3.03096488 2.38889575 -0.34624150 1.82853985 -0.84044480 +S 2.38626601 0.27554212 2.38889580 -0.01884028 0.33974707 -0.09057611 +S 4.29527878 1.92879567 0.79629822 0.46939188 0.06617354 0.73464072 +S 0.00000000 3.85759178 7.16668782 0.65550667 -0.80196089 -0.84584880 +S 4.29527878 -1.92879617 4.77779175 3.39409256 -1.53702164 2.92606449 +S 0.00000000 1.65325363 1.59259729 -0.55105084 0.37781236 -0.59626508 +S 4.29527878 0.27554204 3.98149302 0.19130212 0.76423973 0.12116031 +Li 0.00000000 1.10216911 7.16668794 0.48398101 0.90385139 -0.80821943 +Li 4.77253196 2.20433790 5.57409016 0.95097417 -0.45725453 -1.87906396 +Li 1.90901277 1.65325355 -0.00000022 0.87033343 -1.22560406 0.66838878 +Li 3.81802560 -2.20433840 -0.00000019 -0.75596583 0.15999062 0.84976095 +16 +Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.5047378540039 pbc="T T T" +Sc 4.33220724 2.18359541 8.14837150 -0.41969153 -0.15859099 -0.61432171 +Sc 2.38626601 3.58204938 6.37038901 -1.06525910 0.06969932 1.03771436 +Sc 0.00000000 3.30650726 -0.00000014 -0.13418579 2.02784300 0.75027078 +Sc 2.38626601 -1.37771151 3.98149324 -4.73544836 -1.60389805 -1.65950632 +S 0.95450641 0.55108450 3.98149326 1.01110196 -0.75356644 0.24624561 +S 1.43175959 3.03096488 2.38889575 -0.34624150 1.82853985 -0.84044480 +S 2.38626601 0.27554212 2.38889580 -0.01884028 0.33974707 -0.09057611 +S 4.29527878 1.92879567 0.79629822 0.46939188 0.06617354 0.73464072 +S 0.00000000 3.85759178 7.16668782 0.65550667 -0.80196089 -0.84584880 +S 4.29527878 -1.92879617 4.77779175 3.39409256 -1.53702164 2.92606449 +S 0.00000000 1.65325363 1.59259729 -0.55105084 0.37781236 -0.59626508 +S 4.29527878 0.27554204 3.98149302 0.19130212 0.76423973 0.12116031 +Li 0.00000000 1.10216911 7.16668794 0.48398101 0.90385139 -0.80821943 +Li 4.77253196 2.20433790 5.57409016 0.95097417 -0.45725453 -1.87906396 +Li 1.90901277 1.65325355 -0.00000022 0.87033343 -1.22560406 0.66838878 +Li 3.81802560 -2.20433840 -0.00000019 -0.75596583 0.15999062 0.84976095 +4 +Lattice="3.78613448 1.57423724 1.10517912 0.0 5.54565261 0.47607725 0.0 0.0 3.74825873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.740266799926758 pbc="T T T" +Sc 1.40542932 2.16406465 1.34142957 2.91217971 -0.94001818 -2.08545566 +Li 1.55022137 5.39043278 2.18714632 2.23425937 0.11884713 0.81747317 +S 0.40660555 3.90141587 2.05627472 -4.40107346 2.10076904 1.31406963 +S 3.02890758 3.47765084 2.19905182 -0.74536604 -1.27959752 -0.04608716 +4 +Lattice="3.78613448 1.57423724 1.10517912 0.0 5.54565261 0.47607725 0.0 0.0 3.74825873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.699756622314453 pbc="T T T" +Sc 1.08778544 2.34172715 0.74246439 -0.09391738 0.04348776 -0.20842442 +Li 2.22759710 4.79395919 3.21392679 -0.15388739 0.35731143 0.01467212 +S 0.24643075 4.31039187 2.51871163 0.10792357 -0.46645713 0.24240649 +S 2.82935058 3.48748589 1.30879959 0.13988173 0.06565776 -0.04865446 +4 +Lattice="3.60873946 2.50325977 0.51259374 1.17266306 6.04225121 0.3423713 -0.52114627 -0.14777799 4.39113293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.507877349853516 pbc="T T T" +Sc 1.23018832 3.76495564 0.60450834 0.00042359 0.00121957 0.00001701 +Li 2.77563388 4.93974948 3.05647455 0.00001877 -0.00069702 0.00000524 +S 3.96703661 7.08299367 3.27001293 -0.00435510 0.00512304 -0.00033039 +S 3.64713299 4.12487203 0.90352367 0.00391280 -0.00564553 0.00030820 +4 +Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.55278205871582 pbc="T T T" +Li 1.74003191 0.97166324 1.87948549 -4.13498306 -2.82867551 1.81311560 +S 3.44487035 0.82891378 1.47565200 5.83202124 -2.85978222 -2.83823490 +S 2.48667576 2.69683867 1.31861150 -9.65418148 3.02107501 -6.49189806 +Sc 0.38794747 2.71563229 2.04086267 7.95714331 2.66738415 7.51701832 +4 +Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.75218963623047 pbc="T T T" +Li 2.01479974 0.83360063 2.52888720 0.00078505 -0.00239132 0.00054565 +S 3.95418916 0.83347707 1.23021046 0.00398925 -0.00130075 -0.70068073 +S 2.01505427 2.77265429 0.42646819 -0.00072414 0.00491854 0.70004785 +Sc 0.07548232 2.77331594 2.52904580 -0.00405003 -0.00122574 0.00008734 +4 +Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.75218963623047 pbc="T T T" +Li 2.01479974 0.83360063 2.52888720 0.00078505 -0.00239132 0.00054565 +S 3.95418916 0.83347707 1.23021046 0.00398925 -0.00130075 -0.70068073 +S 2.01505427 2.77265429 0.42646819 -0.00072414 0.00491854 0.70004785 +Sc 0.07548232 2.77331594 2.52904580 -0.00405003 -0.00122574 0.00008734 +4 +Lattice="3.63148304 -1.49177783 -2.19576019 0.0 4.63433613 -1.07887781 0.0 0.0 2.98119097" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.369745254516602 pbc="T T T" +Li 2.87444974 0.19483316 0.64751692 0.64664507 -0.77382374 -0.41193360 +S 0.89420211 0.67390794 1.51052960 -2.36661839 -2.85401702 -0.76355696 +S 0.44312874 3.13827372 1.18377789 -0.71393055 -0.02092612 0.00463229 +Sc 2.17888982 2.28536752 -1.34007151 2.43390393 3.64876699 1.17085826 +4 +Lattice="3.63148304 -1.49177783 -2.19576019 0.0 4.63433613 -1.07887781 0.0 0.0 2.98119097" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.75590705871582 pbc="T T T" +Li 2.70745694 0.01838655 0.79149230 0.14437272 0.12638512 0.04471232 +S 0.64875736 0.76387076 1.57877391 0.18306640 -0.02356151 -0.37371585 +S 0.61195428 3.13703323 1.11693362 0.06799772 -0.34794798 0.25645971 +Sc 2.42250184 2.37309175 -1.48544690 -0.39543658 0.24512376 0.07254350 +4 +Lattice="2.92276948 -2.00481807 -1.16165791 -0.47436743 6.30861048 -2.01004961 0.74697743 -0.46051337 3.33100701" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.972095489501953 pbc="T T T" +Li 2.77833275 -0.46269965 2.61867510 -0.00017563 0.00026221 -0.00014244 +S 0.94322504 0.76997778 1.53392101 -0.00020069 -0.00017408 -0.00013633 +S 0.70564785 3.92471588 0.52775034 -0.00008082 -0.00071419 0.00032832 +Sc 1.79341561 3.15245521 -1.71868140 0.00045719 0.00062605 -0.00004962 +4 +Lattice="2.44362648 -1.54253936 1.18350737 0.0 4.04008616 0.25884867 0.0 0.0 5.35896888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.5485267639160156 pbc="T T T" +Li 0.15666402 3.26067515 2.36296650 -1.94654298 -3.45235705 -6.81318188 +S 0.90657538 1.59019401 2.48470842 15.74011040 16.62786865 -7.09114981 +S 1.87396634 -0.32819181 2.69346673 0.95817155 -1.37475264 -7.82818460 +Sc 0.00000000 0.40400862 3.24126619 -14.75173664 -11.80075741 21.73251152 +4 +Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.798913955688477 pbc="T T T" +Sc 2.27742839 2.04524601 1.67863384 8.04166698 -13.62806511 -3.62143564 +Li 4.00324970 0.18192319 2.03545703 1.18379867 -2.12841702 0.29278260 +S 2.04814904 3.88133004 1.61116062 -2.61803102 14.26748180 -2.21946740 +S 0.40898374 2.04491870 2.45390251 -6.60743523 1.48899949 5.54812002 +4 +Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.625545501708984 pbc="T T T" +Sc 2.38350245 2.03866407 1.48148221 -0.56343740 -0.00211101 -0.36330819 +Li 4.61941371 -0.00673469 2.59594889 -0.00291294 -0.00121602 -0.07236868 +S 1.77863886 4.08350625 0.56147801 -0.06943759 -0.00024342 -0.17044401 +S -0.04374421 2.03798232 3.14024497 0.63578767 0.00357056 0.60612077 +4 +Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.625545501708984 pbc="T T T" +Sc 2.38350245 2.03866407 1.48148221 -0.56343740 -0.00211101 -0.36330819 +Li 4.61941371 -0.00673469 2.59594889 -0.00291294 -0.00121602 -0.07236868 +S 1.77863886 4.08350625 0.56147801 -0.06943759 -0.00024342 -0.17044401 +S -0.04374421 2.03798232 3.14024497 0.63578767 0.00357056 0.60612077 +4 +Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.539926528930664 pbc="T T T" +Li 1.31439368 2.24900475 -1.85793042 0.13931625 0.02718747 -1.69691825 +S 2.13062232 -1.18411130 2.31129407 -0.06352727 -4.27490282 1.60814071 +S 2.30864781 0.71366397 1.87499445 -0.98169470 1.48718679 2.32923794 +Sc 0.77863735 -0.44311517 0.78096872 0.90590584 2.76052690 -2.24046159 +4 +Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.17702293395996 pbc="T T T" +Li 1.66975170 2.30990783 -1.79409019 0.57720882 0.28241688 0.06999207 +S 1.74188194 -1.99418479 2.47948063 -0.12291816 -0.60266924 0.77706420 +S 2.36814557 0.32060009 1.89980349 -0.61253428 -0.05509582 0.11422455 +Sc 0.75252196 0.69911913 0.52413285 0.15824369 0.37534869 -0.96128047 +4 +Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.17702293395996 pbc="T T T" +Li 1.66975170 2.30990783 -1.79409019 0.57720882 0.28241688 0.06999207 +S 1.74188194 -1.99418479 2.47948063 -0.12291816 -0.60266924 0.77706420 +S 2.36814557 0.32060009 1.89980349 -0.61253428 -0.05509582 0.11422455 +Sc 0.75252196 0.69911913 0.52413285 0.15824369 0.37534869 -0.96128047 +4 +Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.36428451538086 pbc="T T T" +Li 2.30318688 2.70126944 0.59803450 0.62138784 -3.05766082 -5.71223736 +S 2.62456515 3.67992817 2.01413702 -0.38452768 3.38340902 1.60747766 +S 0.55583891 2.32776293 1.55213246 0.40604746 -5.40584707 -5.82472610 +Sc 0.74281910 0.40816278 2.29139878 -0.64290547 5.08010006 9.92948723 +4 +Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.801504135131836 pbc="T T T" +Li 2.49291974 2.31661495 -0.20034086 -0.01886890 0.02191515 0.00061334 +S 2.50414384 4.16592941 2.26628850 0.03901178 -0.09465790 -1.10806274 +S 0.64680197 2.21631351 1.05721513 0.10059606 -0.04426870 1.11115265 +Sc 0.58254448 0.41826546 3.33254003 -0.12073912 0.11701179 -0.00370325 +4 +Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.801504135131836 pbc="T T T" +Li 2.49291974 2.31661495 -0.20034086 -0.01886890 0.02191515 0.00061334 +S 2.50414384 4.16592941 2.26628850 0.03901178 -0.09465790 -1.10806274 +S 0.64680197 2.21631351 1.05721513 0.10059606 -0.04426870 1.11115265 +Sc 0.58254448 0.41826546 3.33254003 -0.12073912 0.11701179 -0.00370325 +4 +Lattice="3.24318587 -1.4e-07 -1.4e-07 0.0 3.09807844 -1.4e-07 0.0 0.0 5.5059789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3044281005859375 pbc="T T T" +Li 1.20738773 2.82668665 0.70023287 1.07705951 -1.08776271 -0.80688816 +S 2.87047817 1.97704436 3.15531668 -0.99891913 -1.99730706 9.88125610 +S 1.48712737 0.81838611 2.80689503 7.21968555 1.60790443 5.66661358 +Sc 0.00000000 0.30980784 2.20239155 -7.29782581 1.47716475 -14.74098396 12 -Lattice="5.67882346 -2.5e-07 -2.5e-07 0.0 5.21417476 -2.3e-07 0.0 0.0 5.43604387" Properties=species:S:1:pos:R:3:forces:R:3 energy=27.58463676 stress="-1.2741104903033174 0.1284874826267344 0.13820013613070942 0.1284874826267344 -1.7036329153942427 0.26954552630680856 0.13820013613070942 0.26954552630680856 -0.5383744461015169" free_energy=27.55148447 pbc="T T T" -Li 3.71755330 2.63233540 4.31813443 0.27114691 -1.55487999 2.19849247 -Li 3.36021328 0.30501051 2.64719953 1.59001141 -4.02699569 -1.09142812 -Li 0.45416061 4.25027760 2.46411249 -4.37440732 -0.10792145 -7.01424880 -S 0.56788235 1.56425246 3.26162639 -14.69098128 -14.38786373 38.19295706 -S 2.83941173 3.12850499 2.17441783 35.41806532 6.92267682 -26.06173501 -S 4.54305877 2.08567012 2.17441785 -10.72096294 26.81489361 -3.73385281 -S 4.54305877 4.17134003 3.26162670 -1.56896036 -3.91617099 10.04844397 -S 1.70364704 0.00000008 3.26162641 -0.12581015 24.46524364 9.56854466 -S 2.27152938 1.56425254 2.71802209 26.67909837 -18.12919075 8.17253190 -Sc 5.11094111 0.52141772 2.17441779 6.88514621 -28.44907459 -14.49170668 -Sc 1.13576469 2.60708743 2.17441771 -21.40736836 44.53196253 -34.35160101 -Sc 1.70364704 3.64992241 3.26162658 -17.95497780 -32.16267942 18.56360238 +Lattice="6.2794088 -2.7e-07 -2.7e-07 0.0 6.2794088 -2.7e-07 0.0 0.0 3.48701254" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.8087596893310547 pbc="T T T" +Li 4.40327869 4.56004475 2.65032131 -1.14281535 7.17699051 8.88820648 +Li 0.58690463 2.99555904 1.99518791 1.30249095 -0.78796697 1.36427760 +Li 2.39257023 6.21186832 1.76764283 4.12598896 4.11758614 -1.98259568 +S 4.39558616 1.88382283 1.39480530 8.92537117 -18.52245331 -14.26564312 +S 0.00000000 5.65146792 1.39480526 -27.72222710 13.25789165 -19.14381790 +S 2.51176352 3.76764536 1.39480530 -15.33163452 8.99460125 -16.05325890 +S 2.51176352 1.88382272 2.09220772 -6.70404339 -6.35456371 2.83475471 +S 4.39558616 0.00000019 1.74350646 -1.33011103 -2.06305194 0.79437470 +S 0.00000000 1.25588176 1.39480507 2.76532984 -0.23448420 -0.58952910 +Sc 5.02352704 3.76764550 1.39480541 28.99243355 11.13356972 -23.05415726 +Sc 1.25588176 5.02352711 2.09220781 21.98426056 -15.03429031 23.34652328 +Sc 3.76764528 3.13970455 2.09220782 -15.86505413 -1.68382704 37.86085892 12 -Lattice="5.67882346 -2.5e-07 -2.5e-07 0.0 5.21417476 -2.3e-07 0.0 0.0 5.43604387" Properties=species:S:1:pos:R:3:forces:R:3 energy=27.58463676 stress="-1.2741104903033174 0.1284874826267344 0.13820013613070942 0.1284874826267344 -1.7036329153942427 0.26954552630680856 0.13820013613070942 0.26954552630680856 -0.5383744461015169" free_energy=27.55148447 pbc="T T T" -Li 3.71755330 2.63233540 4.31813443 0.27114691 -1.55487999 2.19849247 -Li 3.36021328 0.30501051 2.64719953 1.59001141 -4.02699569 -1.09142812 -Li 0.45416061 4.25027760 2.46411249 -4.37440732 -0.10792145 -7.01424880 -S 0.56788235 1.56425246 3.26162639 -14.69098128 -14.38786373 38.19295706 -S 2.83941173 3.12850499 2.17441783 35.41806532 6.92267682 -26.06173501 -S 4.54305877 2.08567012 2.17441785 -10.72096294 26.81489361 -3.73385281 -S 4.54305877 4.17134003 3.26162670 -1.56896036 -3.91617099 10.04844397 -S 1.70364704 0.00000008 3.26162641 -0.12581015 24.46524364 9.56854466 -S 2.27152938 1.56425254 2.71802209 26.67909837 -18.12919075 8.17253190 -Sc 5.11094111 0.52141772 2.17441779 6.88514621 -28.44907459 -14.49170668 -Sc 1.13576469 2.60708743 2.17441771 -21.40736836 44.53196253 -34.35160101 -Sc 1.70364704 3.64992241 3.26162658 -17.95497780 -32.16267942 18.56360238 -16 -Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.72009106 stress="-0.0474460820693059 0.013903206775590968 -0.009544698163404882 0.013903206775590968 -0.042632876920831425 0.010851481861793001 -0.009544698163404882 0.010851481861793001 -0.08673687417846013" free_energy=-67.8523746 pbc="T T T" -Sc 1.70678403 6.33513323 2.85200452 -0.38008911 -0.26537450 0.75741456 -Sc 2.50960454 5.07122310 0.41899467 -0.54347496 -1.56312034 0.79682878 -Sc 0.62740112 0.36223018 3.35196076 -1.17646524 0.28682356 0.00466649 -Sc 0.62740112 1.81115113 0.83799009 1.34782130 -0.09346115 0.06831206 -S 5.64661028 1.81115080 0.41899458 0.27377640 -0.00757292 0.02897537 -S 5.64661028 0.36222993 2.93296525 4.57103144 -0.65355648 5.50986989 -S 4.39180797 2.53561134 2.93296525 -0.80401359 1.22221636 0.98253719 -S 4.39180797 3.98453230 -0.00000051 1.92871428 -2.27163537 -1.16066433 -S 6.27401140 -2.17338171 4.60894575 1.78605407 -0.04035069 -0.99460159 -S 3.76440685 -2.17338160 4.18995080 -2.09059307 1.71655416 -1.01092787 -S 4.39180797 0.36222996 1.67598004 -3.80291068 -0.42759729 -5.55747007 -S 6.27401140 -2.89784223 2.09497517 -0.45964746 -0.32344339 1.45812895 -Li 1.88220343 -1.08669080 0.41899499 0.31145849 0.95566333 -0.06205977 -Li 0.62740112 3.26007208 3.35196063 -0.24133776 0.36566385 -0.07572384 -Li 0.00000000 4.34676277 0.83799003 -1.75826636 0.81486306 -0.04030511 -Li 3.13700574 1.81115099 -0.00000032 1.03794224 0.28432783 -0.70498073 -16 -Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.72009106 stress="-0.0474460820693059 0.013903206775590968 -0.009544698163404882 0.013903206775590968 -0.042632876920831425 0.010851481861793001 -0.009544698163404882 0.010851481861793001 -0.08673687417846013" free_energy=-67.8523746 pbc="T T T" -Sc 1.70678403 6.33513323 2.85200452 -0.38008911 -0.26537450 0.75741456 -Sc 2.50960454 5.07122310 0.41899467 -0.54347496 -1.56312034 0.79682878 -Sc 0.62740112 0.36223018 3.35196076 -1.17646524 0.28682356 0.00466649 -Sc 0.62740112 1.81115113 0.83799009 1.34782130 -0.09346115 0.06831206 -S 5.64661028 1.81115080 0.41899458 0.27377640 -0.00757292 0.02897537 -S 5.64661028 0.36222993 2.93296525 4.57103144 -0.65355648 5.50986989 -S 4.39180797 2.53561134 2.93296525 -0.80401359 1.22221636 0.98253719 -S 4.39180797 3.98453230 -0.00000051 1.92871428 -2.27163537 -1.16066433 -S 6.27401140 -2.17338171 4.60894575 1.78605407 -0.04035069 -0.99460159 -S 3.76440685 -2.17338160 4.18995080 -2.09059307 1.71655416 -1.01092787 -S 4.39180797 0.36222996 1.67598004 -3.80291068 -0.42759729 -5.55747007 -S 6.27401140 -2.89784223 2.09497517 -0.45964746 -0.32344339 1.45812895 -Li 1.88220343 -1.08669080 0.41899499 0.31145849 0.95566333 -0.06205977 -Li 0.62740112 3.26007208 3.35196063 -0.24133776 0.36566385 -0.07572384 -Li 0.00000000 4.34676277 0.83799003 -1.75826636 0.81486306 -0.04030511 -Li 3.13700574 1.81115099 -0.00000032 1.03794224 0.28432783 -0.70498073 -16 -Lattice="7.52881371 -4.34676321 -3.8e-07 0.0 8.69352554 -3.8e-07 0.0 0.0 5.02794121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.72009106 stress="-0.0474460820693059 0.013903206775590968 -0.009544698163404882 0.013903206775590968 -0.042632876920831425 0.010851481861793001 -0.009544698163404882 0.010851481861793001 -0.08673687417846013" free_energy=-67.8523746 pbc="T T T" -Sc 1.70678403 6.33513323 2.85200452 -0.38008911 -0.26537450 0.75741456 -Sc 2.50960454 5.07122310 0.41899467 -0.54347496 -1.56312034 0.79682878 -Sc 0.62740112 0.36223018 3.35196076 -1.17646524 0.28682356 0.00466649 -Sc 0.62740112 1.81115113 0.83799009 1.34782130 -0.09346115 0.06831206 -S 5.64661028 1.81115080 0.41899458 0.27377640 -0.00757292 0.02897537 -S 5.64661028 0.36222993 2.93296525 4.57103144 -0.65355648 5.50986989 -S 4.39180797 2.53561134 2.93296525 -0.80401359 1.22221636 0.98253719 -S 4.39180797 3.98453230 -0.00000051 1.92871428 -2.27163537 -1.16066433 -S 6.27401140 -2.17338171 4.60894575 1.78605407 -0.04035069 -0.99460159 -S 3.76440685 -2.17338160 4.18995080 -2.09059307 1.71655416 -1.01092787 -S 4.39180797 0.36222996 1.67598004 -3.80291068 -0.42759729 -5.55747007 -S 6.27401140 -2.89784223 2.09497517 -0.45964746 -0.32344339 1.45812895 -Li 1.88220343 -1.08669080 0.41899499 0.31145849 0.95566333 -0.06205977 -Li 0.62740112 3.26007208 3.35196063 -0.24133776 0.36566385 -0.07572384 -Li 0.00000000 4.34676277 0.83799003 -1.75826636 0.81486306 -0.04030511 -Li 3.13700574 1.81115099 -0.00000032 1.03794224 0.28432783 -0.70498073 -16 -Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.07416134 stress="-0.039200108012211486 0.03020647015547813 -0.003998136757732422 0.03020647015547813 -0.044130816853821864 0.03506688098590934 -0.003998136757732422 0.03506688098590934 -0.04053913995297765" free_energy=-76.19024972 pbc="T T T" -Sc 4.33220724 2.18359541 8.14837150 -0.87269125 0.52268185 -1.32151856 -Sc 2.38626601 3.58204938 6.37038901 -0.16131979 0.22018175 0.52542320 -Sc 0.00000000 3.30650726 -0.00000014 0.40937985 1.55329155 0.88413916 -Sc 2.38626601 -1.37771151 3.98149324 -3.97265018 -0.36772782 -1.54660345 -S 0.95450641 0.55108450 3.98149326 0.41283646 -0.47714579 0.28868552 -S 1.43175959 3.03096488 2.38889575 -0.09268040 1.30951071 -1.26243761 -S 2.38626601 0.27554212 2.38889580 -0.04810570 0.88565925 -0.23198693 -S 4.29527878 1.92879567 0.79629822 0.36771576 -0.16000220 1.14816788 -S 0.00000000 3.85759178 7.16668782 0.69730260 -0.28288889 -1.21894361 -S 4.29527878 -1.92879617 4.77779175 3.39199924 -2.83855088 3.96652687 -S 0.00000000 1.65325363 1.59259729 -0.34898482 -0.51952716 -0.20838052 -S 4.29527878 0.27554204 3.98149302 -0.39441269 0.76319599 -0.29298112 -Li 0.00000000 1.10216911 7.16668794 0.05346509 0.90834592 -0.65271503 -Li 4.77253196 2.20433790 5.57409016 0.52148692 -0.59673035 -1.51839249 -Li 1.90901277 1.65325355 -0.00000022 0.62927788 -0.86174907 0.78179029 -Li 3.81802560 -2.20433840 -0.00000019 -0.59261897 -0.05854486 0.65922639 -16 -Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.07416134 stress="-0.039200108012211486 0.03020647015547813 -0.003998136757732422 0.03020647015547813 -0.044130816853821864 0.03506688098590934 -0.003998136757732422 0.03506688098590934 -0.04053913995297765" free_energy=-76.19024972 pbc="T T T" -Sc 4.33220724 2.18359541 8.14837150 -0.87269125 0.52268185 -1.32151856 -Sc 2.38626601 3.58204938 6.37038901 -0.16131979 0.22018175 0.52542320 -Sc 0.00000000 3.30650726 -0.00000014 0.40937985 1.55329155 0.88413916 -Sc 2.38626601 -1.37771151 3.98149324 -3.97265018 -0.36772782 -1.54660345 -S 0.95450641 0.55108450 3.98149326 0.41283646 -0.47714579 0.28868552 -S 1.43175959 3.03096488 2.38889575 -0.09268040 1.30951071 -1.26243761 -S 2.38626601 0.27554212 2.38889580 -0.04810570 0.88565925 -0.23198693 -S 4.29527878 1.92879567 0.79629822 0.36771576 -0.16000220 1.14816788 -S 0.00000000 3.85759178 7.16668782 0.69730260 -0.28288889 -1.21894361 -S 4.29527878 -1.92879617 4.77779175 3.39199924 -2.83855088 3.96652687 -S 0.00000000 1.65325363 1.59259729 -0.34898482 -0.51952716 -0.20838052 -S 4.29527878 0.27554204 3.98149302 -0.39441269 0.76319599 -0.29298112 -Li 0.00000000 1.10216911 7.16668794 0.05346509 0.90834592 -0.65271503 -Li 4.77253196 2.20433790 5.57409016 0.52148692 -0.59673035 -1.51839249 -Li 1.90901277 1.65325355 -0.00000022 0.62927788 -0.86174907 0.78179029 -Li 3.81802560 -2.20433840 -0.00000019 -0.59261897 -0.05854486 0.65922639 -16 -Lattice="5.72703837 -3.30650759 -2.9e-07 0.0 6.61301451 -2.9e-07 0.0 0.0 9.55558398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.07416134 stress="-0.039200108012211486 0.03020647015547813 -0.003998136757732422 0.03020647015547813 -0.044130816853821864 0.03506688098590934 -0.003998136757732422 0.03506688098590934 -0.04053913995297765" free_energy=-76.19024972 pbc="T T T" -Sc 4.33220724 2.18359541 8.14837150 -0.87269125 0.52268185 -1.32151856 -Sc 2.38626601 3.58204938 6.37038901 -0.16131979 0.22018175 0.52542320 -Sc 0.00000000 3.30650726 -0.00000014 0.40937985 1.55329155 0.88413916 -Sc 2.38626601 -1.37771151 3.98149324 -3.97265018 -0.36772782 -1.54660345 -S 0.95450641 0.55108450 3.98149326 0.41283646 -0.47714579 0.28868552 -S 1.43175959 3.03096488 2.38889575 -0.09268040 1.30951071 -1.26243761 -S 2.38626601 0.27554212 2.38889580 -0.04810570 0.88565925 -0.23198693 -S 4.29527878 1.92879567 0.79629822 0.36771576 -0.16000220 1.14816788 -S 0.00000000 3.85759178 7.16668782 0.69730260 -0.28288889 -1.21894361 -S 4.29527878 -1.92879617 4.77779175 3.39199924 -2.83855088 3.96652687 -S 0.00000000 1.65325363 1.59259729 -0.34898482 -0.51952716 -0.20838052 -S 4.29527878 0.27554204 3.98149302 -0.39441269 0.76319599 -0.29298112 -Li 0.00000000 1.10216911 7.16668794 0.05346509 0.90834592 -0.65271503 -Li 4.77253196 2.20433790 5.57409016 0.52148692 -0.59673035 -1.51839249 -Li 1.90901277 1.65325355 -0.00000022 0.62927788 -0.86174907 0.78179029 -Li 3.81802560 -2.20433840 -0.00000019 -0.59261897 -0.05854486 0.65922639 -4 -Lattice="3.78613448 1.57423724 1.10517912 0.0 5.54565261 0.47607725 0.0 0.0 3.74825873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.40893066 stress="-0.1941179311770919 -0.06715308979248338 -0.031045161528548502 -0.06715308979248338 -0.2537789539126946 -0.07784625213649854 -0.031045161528548502 -0.07784625213649854 -0.03379590808968569" free_energy=-17.4191641 pbc="T T T" -Sc 1.40542932 2.16406465 1.34142957 3.00274873 -2.09398001 -2.71541203 -Li 1.55022137 5.39043278 2.18714632 2.58958262 0.93025820 0.55985783 -S 0.40660555 3.90141587 2.05627472 -5.32415611 3.13975738 2.08747099 -S 3.02890758 3.47765084 2.19905182 -0.26817524 -1.97603557 0.06808320 -4 -Lattice="3.78613448 1.57423724 1.10517912 0.0 5.54565261 0.47607725 0.0 0.0 3.74825873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.94251547 stress="-0.1997805188982071 -0.0948006215845039 -0.04295537444282248 -0.0948006215845039 -0.022407595007892408 -0.01750417045531264 -0.04295537444282248 -0.01750417045531264 -0.0298183254391425" free_energy=-20.94938752 pbc="T T T" -Sc 1.08778544 2.34172715 0.74246439 -0.00242276 0.00036947 0.00304362 -Li 2.22759710 4.79395919 3.21392679 -0.00122124 0.00215513 -0.00862696 -S 0.24643075 4.31039187 2.51871163 0.00133349 0.00551243 0.00717596 -S 2.82935058 3.48748589 1.30879959 0.00231051 -0.00803702 -0.00159262 -4 -Lattice="3.60873946 2.50325977 0.51259374 1.17266306 6.04225121 0.3423713 -0.52114627 -0.14777799 4.39113293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.16683156 stress="9.170899019025306e-06 1.5493048442814978e-06 5.069416127133641e-07 1.5493048442814978e-06 3.573361966261442e-05 2.440948113477802e-06 5.069416127133641e-07 2.440948113477802e-06 2.955868247306783e-05" free_energy=-24.16683157 pbc="T T T" -Sc 1.23018832 3.76495564 0.60450834 0.00007239 0.00032528 -0.00002772 -Li 2.77563388 4.93974948 3.05647455 0.00015868 -0.00024202 0.00000564 -S 3.96703661 7.08299367 3.27001293 -0.00046285 0.00082622 0.00002400 -S 3.64713299 4.12487203 0.90352367 0.00023179 -0.00090947 -0.00000192 -4 -Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.37792774 stress="-0.8947430725485219 -0.008578838313803962 -0.1439315099135917 -0.008578838313803962 -0.7466969336393403 -0.0018333025409728912 -0.1439315099135917 -0.0018333025409728912 -0.1675924546358229" free_energy=-12.38992364 pbc="T T T" -Li 1.74003191 0.97166324 1.87948549 -3.50594184 -2.33136270 1.68051671 -S 3.44487035 0.82891378 1.47565200 5.03459817 -2.69807633 -3.13595891 -S 2.48667576 2.69683867 1.31861150 -13.45737949 2.20380857 -7.78004476 -Sc 0.38794747 2.71563229 2.04086267 11.92872316 2.82563046 9.23548696 -4 -Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.71071344 stress="-0.29240897419666056 5.95003064970451e-08 -6.868049912315885e-05 5.95003064970451e-08 -0.2923863401315212 1.6764830825323203e-05 -6.868049912315885e-05 1.6764830825323203e-05 -0.1316187900836457" free_energy=-21.72089464 pbc="T T T" -Li 2.01479974 0.83360063 2.52888720 0.00015514 -0.00237131 0.00044418 -S 3.95418916 0.83347707 1.23021046 0.00324201 -0.00145517 -0.00048538 -S 2.01505427 2.77265429 0.42646819 -0.00090399 0.00423854 -0.00011528 -Sc 0.07548232 2.77331594 2.52904580 -0.00249317 -0.00041206 0.00015648 -4 -Lattice="3.87947467 -1.7e-07 -1.7e-07 0.0 3.87947467 -1.7e-07 0.0 0.0 3.40143755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.71071344 stress="-0.29240897419666056 5.95003064970451e-08 -6.868049912315885e-05 5.95003064970451e-08 -0.2923863401315212 1.6764830825323203e-05 -6.868049912315885e-05 1.6764830825323203e-05 -0.1316187900836457" free_energy=-21.72089464 pbc="T T T" -Li 2.01479974 0.83360063 2.52888720 0.00015514 -0.00237131 0.00044418 -S 3.95418916 0.83347707 1.23021046 0.00324201 -0.00145517 -0.00048538 -S 2.01505427 2.77265429 0.42646819 -0.00090399 0.00423854 -0.00011528 -Sc 0.07548232 2.77331594 2.52904580 -0.00249317 -0.00041206 0.00015648 -4 -Lattice="3.63148304 -1.49177783 -2.19576019 0.0 4.63433613 -1.07887781 0.0 0.0 2.98119097" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.77986809 stress="-0.715702121516065 0.15990647417016662 -0.15745256277927586 0.15990647417016662 -0.5423964574929842 0.0775751939807609 -0.15745256277927586 0.0775751939807609 -0.27535814740556724" free_energy=-14.79694837 pbc="T T T" -Li 2.87444974 0.19483316 0.64751692 0.81205036 -0.86633674 -0.57829157 -S 0.89420211 0.67390794 1.51052960 -4.27790775 -4.33507511 -0.54957299 -S 0.44312874 3.13827372 1.18377789 -1.05760107 1.70895470 -1.14048531 -Sc 2.17888982 2.28536752 -1.34007151 4.52345846 3.49245715 2.26834988 -4 -Lattice="3.63148304 -1.49177783 -2.19576019 0.0 4.63433613 -1.07887781 0.0 0.0 2.98119097" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.89345069 stress="-0.5852404848235818 0.25823053203923024 -0.13796702072685743 0.25823053203923024 -0.4163834473048878 0.0836492489530153 -0.13796702072685743 0.0836492489530153 -0.245264247361061" free_energy=-15.94036297 pbc="T T T" -Li 2.70745694 0.01838655 0.79149230 -0.00075049 0.00272467 -0.00955125 -S 0.64875736 0.76387076 1.57877391 0.00053949 -0.00290044 -0.00407161 -S 0.61195428 3.13703323 1.11693362 -0.00066375 0.00171959 0.00828426 -Sc 2.42250184 2.37309175 -1.48544690 0.00087476 -0.00154383 0.00533860 -4 -Lattice="2.92276948 -2.00481807 -1.16165791 -0.47436743 6.30861048 -2.01004961 0.74697743 -0.46051337 3.33100701" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.43748374 stress="-2.1442829432154454e-06 -1.63841174931717e-05 1.887746931727042e-05 -1.63841174931717e-05 -2.4154602868113456e-05 1.4114461356144639e-05 1.887746931727042e-05 1.4114461356144639e-05 -3.0903272059529483e-06" free_energy=-23.45843964 pbc="T T T" -Li 2.77833275 -0.46269965 2.61867510 -0.00049132 0.00060966 -0.00042927 -S 0.94322504 0.76997778 1.53392101 -0.00016082 0.00027162 -0.00076769 -S 0.70564785 3.92471588 0.52775034 0.00018407 -0.00072688 0.00035903 -Sc 1.79341561 3.15245521 -1.71868140 0.00046807 -0.00015441 0.00083792 -4 -Lattice="2.44362648 -1.54253936 1.18350737 0.0 4.04008616 0.25884867 0.0 0.0 5.35896888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.13417057 stress="-1.013805536794661 -0.2261583579150427 -0.039982724287921406 -0.2261583579150427 -1.1005439426020116 0.2988544939451909 -0.039982724287921406 0.2988544939451909 -0.7035170795758999" free_energy=-0.14930528 pbc="T T T" -Li 0.15666402 3.26067515 2.36296650 -2.34351001 -2.72732013 -4.34654615 -S 0.90657538 1.59019401 2.48470842 21.90665068 23.18618251 -11.21062582 -S 1.87396634 -0.32819181 2.69346673 1.00082901 -0.90398903 -12.64555536 -Sc 0.00000000 0.40400862 3.24126619 -20.56396968 -19.55487335 28.20272732 -4 -Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.24774374 stress="-0.39991751636599593 0.03175965472807379 0.08133678015157317 0.03175965472807379 -0.7324222632858431 0.015410477527547256 0.08133678015157317 0.015410477527547256 -0.0680932657696162" free_energy=-16.24774375 pbc="T T T" -Sc 2.27742839 2.04524601 1.67863384 8.73819696 -13.30587969 -3.10759300 -Li 4.00324970 0.18192319 2.03545703 1.03917613 -2.12829933 0.15813868 -S 2.04814904 3.88133004 1.61116062 -2.02206211 14.60710004 -3.33121901 -S 0.40898374 2.04491870 2.45390251 -7.75531098 0.82707898 6.28067333 -4 -Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.085972 stress="-0.046329755007245205 4.5198406380341064e-05 -0.04323942371934529 4.5198406380341064e-05 -0.16392183358590176 -6.182838940099956e-08 -0.04323942371934529 -6.182838940099956e-08 -0.023422111072412426" free_energy=-23.08597257 pbc="T T T" -Sc 2.38350245 2.03866407 1.48148221 -0.00221848 -0.00207359 -0.00178550 -Li 4.61941371 -0.00673469 2.59594889 -0.00274179 -0.00060221 0.00284514 -S 1.77863886 4.08350625 0.56147801 0.00340006 -0.00040096 0.00404767 -S -0.04374421 2.03798232 3.14024497 0.00156021 0.00307675 -0.00510730 -4 -Lattice="4.08983736 -1.8e-07 -1.8e-07 0.0 4.08983736 -1.8e-07 0.0 0.0 4.08983736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.085972 stress="-0.046329755007245205 4.5198406380341064e-05 -0.04323942371934529 4.5198406380341064e-05 -0.16392183358590176 -6.182838940099956e-08 -0.04323942371934529 -6.182838940099956e-08 -0.023422111072412426" free_energy=-23.08597257 pbc="T T T" -Sc 2.38350245 2.03866407 1.48148221 -0.00221848 -0.00207359 -0.00178550 -Li 4.61941371 -0.00673469 2.59594889 -0.00274179 -0.00060221 0.00284514 -S 1.77863886 4.08350625 0.56147801 0.00340006 -0.00040096 0.00404767 -S -0.04374421 2.03798232 3.14024497 0.00156021 0.00307675 -0.00510730 -4 -Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.71177468 stress="-0.7382647991701365 0.057565669472787254 -0.11820179983991938 0.057565669472787254 -0.7502892142314302 0.12867260636786845 -0.11820179983991938 0.12867260636786845 -0.3090893797044227" free_energy=-13.73356498 pbc="T T T" -Li 1.31439368 2.24900475 -1.85793042 1.41947030 -0.11484292 -2.16626268 -S 2.13062232 -1.18411130 2.31129407 -0.02989532 -4.71751215 2.10693064 -S 2.30864781 0.71366397 1.87499445 -2.05286595 2.63995103 2.18360321 -Sc 0.77863735 -0.44311517 0.78096872 0.66329097 2.19240403 -2.12427116 -4 -Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.00908642 stress="-0.5531940932438802 -0.11836417529005551 -0.2281384084655344 -0.11836417529005551 -0.48565301672638167 0.054118315642819305 -0.2281384084655344 0.054118315642819305 -0.4241435003905407" free_energy=-17.03085844 pbc="T T T" -Li 1.66975170 2.30990783 -1.79409019 -0.00034066 0.00050501 0.00020110 -S 1.74188194 -1.99418479 2.47948063 0.00139143 0.00174862 0.00020126 -S 2.36814557 0.32060009 1.89980349 0.00027508 -0.00068396 0.00001395 -Sc 0.75252196 0.69911913 0.52413285 -0.00132585 -0.00156968 -0.00041630 -4 -Lattice="2.59545784 -1.67209224 -0.78727631 0.0 4.72371411 -2.4093844 0.0 0.0 3.7921061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.00908642 stress="-0.5531940932438802 -0.11836417529005551 -0.2281384084655344 -0.11836417529005551 -0.48565301672638167 0.054118315642819305 -0.2281384084655344 0.054118315642819305 -0.4241435003905407" free_energy=-17.03085844 pbc="T T T" -Li 1.66975170 2.30990783 -1.79409019 -0.00034066 0.00050501 0.00020110 -S 1.74188194 -1.99418479 2.47948063 0.00139143 0.00174862 0.00020126 -S 2.36814557 0.32060009 1.89980349 0.00027508 -0.00068396 0.00001395 -Sc 0.75252196 0.69911913 0.52413285 -0.00132585 -0.00156968 -0.00041630 -4 -Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.88492174 stress="-0.9062448651478913 -0.020227400830389153 -0.05926714704062171 -0.020227400830389153 -0.7396560584676833 -0.18475484404596798 -0.05926714704062171 -0.18475484404596798 -0.3160220514185149" free_energy=-11.91433183 pbc="T T T" -Li 2.30318688 2.70126944 0.59803450 -0.12483879 -3.21490152 -5.20552232 -S 2.62456515 3.67992817 2.01413702 1.86777649 2.86700195 1.24061370 -S 0.55583891 2.32776293 1.55213246 -0.69462864 -4.81251080 -7.30427200 -Sc 0.74281910 0.40816278 2.29139878 -1.04830906 5.16041037 11.26918063 -4 -Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.84134958 stress="-0.34749449582032 0.03052406909144683 -0.0027627070714524807 0.03052406909144683 -0.3447646036578591 -0.0029354609903442675 -0.0027627070714524807 -0.0029354609903442675 -0.12522780789287624" free_energy=-20.84819595 pbc="T T T" -Li 2.49291974 2.31661495 -0.20034086 0.00424334 0.00024418 0.00069984 -S 2.50414384 4.16592941 2.26628850 -0.00398301 0.00048841 0.00042011 -S 0.64680197 2.21631351 1.05721513 0.00198125 -0.00300921 0.00062803 -Sc 0.58254448 0.41826546 3.33254003 -0.00224157 0.00227662 -0.00174798 -4 -Lattice="3.71409551 0.18154889 0.1911195 0.0 3.71853002 0.1911195 0.0 0.0 3.72343822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.84134958 stress="-0.34749449582032 0.03052406909144683 -0.0027627070714524807 0.03052406909144683 -0.3447646036578591 -0.0029354609903442675 -0.0027627070714524807 -0.0029354609903442675 -0.12522780789287624" free_energy=-20.84819595 pbc="T T T" -Li 2.49291974 2.31661495 -0.20034086 0.00424334 0.00024418 0.00069984 -S 2.50414384 4.16592941 2.26628850 -0.00398301 0.00048841 0.00042011 -S 0.64680197 2.21631351 1.05721513 0.00198125 -0.00300921 0.00062803 -Sc 0.58254448 0.41826546 3.33254003 -0.00224157 0.00227662 -0.00174798 -4 -Lattice="3.24318587 -1.4e-07 -1.4e-07 0.0 3.09807844 -1.4e-07 0.0 0.0 5.5059789" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.53424071 stress="-1.3794494813477183 -0.17245520115131618 -0.019384553192701288 -0.17245520115131618 -1.0577416574920477 0.008996039083882756 -0.019384553192701288 0.008996039083882756 -0.5611332111880983" free_energy=2.50317819 pbc="T T T" -Li 1.20738773 2.82668665 0.70023287 0.87405008 -0.87920726 -2.64522706 -S 2.87047817 1.97704436 3.15531668 -5.39200962 -7.27210450 20.90019538 -S 1.48712737 0.81838611 2.80689503 12.59212807 8.65802377 12.82887741 -Sc 0.00000000 0.30980784 2.20239155 -8.07416853 -0.50671201 -31.08384574 +Lattice="6.2794088 -2.7e-07 -2.7e-07 0.0 6.2794088 -2.7e-07 0.0 0.0 3.48701254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.89528465270996 pbc="T T T" +Li 4.44798701 5.42376060 0.12874259 -0.63820088 0.46585256 0.10147245 +Li 1.02547970 2.97647364 2.73314494 -0.50379825 0.11632676 0.06484743 +Li 1.86718315 0.38569226 0.89152412 0.21994515 0.57716274 -0.19057038 +S 4.79890009 1.45009356 0.55442458 -0.86204529 -0.56504852 -0.14987250 +S 0.10622731 5.36833113 0.66678606 0.64804399 0.26263702 -0.05380735 +S 2.51193539 3.70592285 0.70997407 0.23066443 0.87072706 -0.12589553 +S 2.01376069 1.20312980 2.66237501 -1.14697170 -1.40889478 0.03376168 +S 3.77801648 5.85794401 1.89606387 -0.33266938 1.08417654 0.16137090 +S 0.30008510 2.20995352 0.96373296 0.43301976 -0.94669729 0.59381467 +Sc 5.04712631 3.77098577 1.81134018 8.11461544 6.59165096 -3.46696424 +Sc 1.67409290 5.11851182 2.45781157 -0.22854793 -0.09593076 0.21174803 +Sc 3.67371299 2.67019115 2.44437568 -5.93405390 -6.95196199 2.82009506 +16 +Lattice="6.91125618 0.4238634 2.90859215 0.0 7.84148727 -0.76982026 0.0 0.0 5.74957013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.63983917236328 pbc="T T T" +Sc 1.00504386 2.38251833 2.79561678 -2.27046895 1.38793540 0.53586066 +Sc 1.50292840 0.10491106 3.29053676 7.82705927 -7.46412945 7.55996895 +Sc 1.80722535 4.55145481 2.69483299 2.35304451 7.54817104 -3.03189158 +Sc 5.52900494 6.61228054 2.94272992 24.89767456 -8.46233177 -8.12893295 +Li 4.83787933 2.64915056 3.41687463 1.56970608 -0.98346955 2.18181348 +Li 4.14675371 0.25431804 2.32011230 0.31348413 -0.50465006 -1.42059803 +Li 0.00000000 6.27318982 3.49064127 -1.24149716 -0.08971947 0.45859355 +Li 4.14675371 4.95921040 2.20704743 2.61605787 4.52204227 -1.63645208 +S 2.76450247 6.44273518 3.50416410 -8.45423222 -8.66428471 2.33625817 +S 6.22013056 4.30222069 3.00264304 0.94409257 0.64593196 1.06414437 +S 6.22013056 1.16562579 2.69471497 1.07350075 -2.20405602 -1.63751853 +S 2.76450247 1.73784281 2.46731495 8.34209919 -7.78532171 -2.88538027 +S 0.00000000 3.92074364 3.25969517 -14.22949314 6.72337389 5.00142288 +S 0.00000000 0.78414873 2.37681008 -17.25251007 -2.95074487 -8.85500622 +S 3.45562809 3.34852661 2.33718122 4.07494164 0.30154830 -2.91773963 +S 4.14675371 7.31165658 3.58790755 -10.56346226 17.97970390 11.37545967 +16 +Lattice="6.91125618 0.4238634 2.90859215 0.0 7.84148727 -0.76982026 0.0 0.0 5.74957013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.72348022460938 pbc="T T T" +Sc 0.83860768 2.56287911 2.16528449 0.02877888 -0.57419801 -0.03468529 +Sc 1.57684000 0.24122076 4.09697590 0.23353842 0.21482074 0.83861244 +Sc 1.81328742 5.27861586 2.24711922 0.67833793 -0.22146225 0.24258733 +Sc 0.23707703 6.84756672 0.22508914 -0.58548719 -0.42328519 -0.23453790 +Li 5.46711727 2.62722876 3.18141824 -0.01201180 0.14273199 0.03706354 +Li 4.16291402 8.07145947 1.90070024 0.21627933 0.23784734 0.06758657 +Li 5.66853934 6.91092608 5.57109083 -0.29258856 -0.10959843 0.13845330 +Li 5.04237503 5.01779538 2.38865235 -0.26691613 0.11460876 0.07028767 +S 2.22516864 5.80848621 4.60195112 0.16353406 0.67950928 -0.09775227 +S 0.32248495 4.19336441 0.45504081 -0.09352642 0.06709015 0.51777279 +S 6.24104610 0.70436820 7.87047527 0.27988973 0.21525645 -0.12357521 +S 2.18262882 0.33148595 1.65702232 0.02548680 0.05911750 0.22272798 +S 6.54795929 4.86189687 6.29209910 -0.18817118 -0.08301695 -0.86760014 +S 5.98164405 1.32393916 5.11766154 -0.14901626 0.42545044 -0.12389731 +S 3.26630508 3.33921372 2.56651784 0.21362852 0.01091135 -0.05871948 +S 3.88449856 6.94543736 3.94006673 -0.25175589 -0.75578332 -0.59432375 +16 +Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.9170150756836 pbc="T T T" +Sc 5.35084243 1.14390862 2.30246133 -2.10464787 -2.36603951 1.04377592 +Sc 3.62321179 3.30044393 1.14959847 -0.76311356 0.63451475 -1.15123343 +Sc 0.60386861 0.65100312 0.09854947 2.11695933 -0.01720548 1.29675782 +Sc 6.03868628 4.08773158 6.86415947 0.89393824 1.45558631 -1.02088284 +S 3.62321179 5.11716884 6.15803365 0.13093962 -1.71915281 1.94217873 +S 3.01934318 0.22714089 3.89183190 0.05285510 1.14533699 -1.02255607 +S 5.43481768 5.85902831 3.92482716 0.97170019 1.03776658 -1.09143782 +S 0.60386861 3.67887799 3.99038138 -0.71891868 1.26707518 -1.15540767 +S 1.81160589 6.19203420 6.10875891 -0.00975835 0.05584469 0.15450415 +S 1.81160589 4.37530929 2.31547649 -2.14321852 1.54763007 0.25446486 +S 3.01934318 2.64944074 3.48135451 2.33059549 -1.85978103 0.12628323 +S 0.60386861 1.86215308 5.66528627 -0.88769197 1.51172543 -1.46362686 +Li 0.60386861 6.70675286 3.02160231 0.72755623 -1.32614708 1.96771622 +Li 5.43481768 1.62000355 6.61778578 -0.85382921 -1.69238317 -0.76747227 +Li 0.00000000 5.45017472 0.44347265 0.20980084 -0.94405001 0.71574152 +Li 5.43481768 2.83115344 4.28602981 0.04683293 1.26927936 0.17119506 +16 +Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.9170150756836 pbc="T T T" +Sc 5.35084243 1.14390862 2.30246133 -2.10464787 -2.36603951 1.04377592 +Sc 3.62321179 3.30044393 1.14959847 -0.76311356 0.63451475 -1.15123343 +Sc 0.60386861 0.65100312 0.09854947 2.11695933 -0.01720548 1.29675782 +Sc 6.03868628 4.08773158 6.86415947 0.89393824 1.45558631 -1.02088284 +S 3.62321179 5.11716884 6.15803365 0.13093962 -1.71915281 1.94217873 +S 3.01934318 0.22714089 3.89183190 0.05285510 1.14533699 -1.02255607 +S 5.43481768 5.85902831 3.92482716 0.97170019 1.03776658 -1.09143782 +S 0.60386861 3.67887799 3.99038138 -0.71891868 1.26707518 -1.15540767 +S 1.81160589 6.19203420 6.10875891 -0.00975835 0.05584469 0.15450415 +S 1.81160589 4.37530929 2.31547649 -2.14321852 1.54763007 0.25446486 +S 3.01934318 2.64944074 3.48135451 2.33059549 -1.85978103 0.12628323 +S 0.60386861 1.86215308 5.66528627 -0.88769197 1.51172543 -1.46362686 +Li 0.60386861 6.70675286 3.02160231 0.72755623 -1.32614708 1.96771622 +Li 5.43481768 1.62000355 6.61778578 -0.85382921 -1.69238317 -0.76747227 +Li 0.00000000 5.45017472 0.44347265 0.20980084 -0.94405001 0.71574152 +Li 5.43481768 2.83115344 4.28602981 0.04683293 1.26927936 0.17119506 +16 +Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.9170150756836 pbc="T T T" +Sc 5.35084243 1.14390862 2.30246133 -2.10464787 -2.36603951 1.04377592 +Sc 3.62321179 3.30044393 1.14959847 -0.76311356 0.63451475 -1.15123343 +Sc 0.60386861 0.65100312 0.09854947 2.11695933 -0.01720548 1.29675782 +Sc 6.03868628 4.08773158 6.86415947 0.89393824 1.45558631 -1.02088284 +S 3.62321179 5.11716884 6.15803365 0.13093962 -1.71915281 1.94217873 +S 3.01934318 0.22714089 3.89183190 0.05285510 1.14533699 -1.02255607 +S 5.43481768 5.85902831 3.92482716 0.97170019 1.03776658 -1.09143782 +S 0.60386861 3.67887799 3.99038138 -0.71891868 1.26707518 -1.15540767 +S 1.81160589 6.19203420 6.10875891 -0.00975835 0.05584469 0.15450415 +S 1.81160589 4.37530929 2.31547649 -2.14321852 1.54763007 0.25446486 +S 3.01934318 2.64944074 3.48135451 2.33059549 -1.85978103 0.12628323 +S 0.60386861 1.86215308 5.66528627 -0.88769197 1.51172543 -1.46362686 +Li 0.60386861 6.70675286 3.02160231 0.72755623 -1.32614708 1.96771622 +Li 5.43481768 1.62000355 6.61778578 -0.85382921 -1.69238317 -0.76747227 +Li 0.00000000 5.45017472 0.44347265 0.20980084 -0.94405001 0.71574152 +Li 5.43481768 2.83115344 4.28602981 0.04683293 1.26927936 0.17119506 +4 +Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.487992286682129 pbc="T T T" +Li 3.31737565 0.40596666 3.42013911 -3.00184727 0.36541194 -1.30545986 +S 0.11304926 2.12799803 2.10279418 1.00105774 -3.03983259 7.71684027 +S 2.45821179 3.15296029 1.57986779 -2.18858242 -1.52247763 -1.83272767 +Sc 0.72491962 0.36245985 1.44983930 4.18937111 4.19689751 -4.57865238 +4 +Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.81505584716797 pbc="T T T" +Li 2.55952406 0.60545185 3.04437031 -0.00004259 0.00315234 -0.00033072 +S 0.74739064 1.98466280 3.04435899 -0.00148492 1.42230320 -0.00082562 +S 2.55949259 2.85263733 1.23177851 0.00051462 -1.42095661 0.00242674 +Sc 0.74714903 0.60663286 1.23213256 0.00101306 -0.00449945 -0.00127044 +4 +Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.81505584716797 pbc="T T T" +Li 2.55952406 0.60545185 3.04437031 -0.00004259 0.00315234 -0.00033072 +S 0.74739064 1.98466280 3.04435899 -0.00148492 1.42230320 -0.00082562 +S 2.55949259 2.85263733 1.23177851 0.00051462 -1.42095661 0.00242674 +Sc 0.74714903 0.60663286 1.23213256 0.00101306 -0.00449945 -0.00127044 +4 +Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.409307479858398 pbc="T T T" +Li 2.79857483 2.08982722 4.00128410 -3.26335669 1.23918176 1.95834756 +S 2.00442880 1.22251178 2.29128772 -1.14074254 -1.47149551 -0.62800550 +S 3.63912243 2.04677871 1.93908136 1.31763315 1.65480435 -9.71526241 +Sc 0.00000000 0.86749478 2.42919351 3.08646441 -1.42249012 8.38492012 +4 +Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.769908905029297 pbc="T T T" +Li 2.09230810 2.22065084 4.42101802 0.13806121 -0.03714201 0.03824808 +S 2.14403436 0.78932464 2.55248512 -0.13634014 -0.02274477 0.28451490 +S 4.28108850 2.25316746 1.18700957 0.20031452 0.30274391 0.10433900 +Sc -0.07530490 0.96346954 2.50033397 -0.20203568 -0.24285662 -0.42710197 +4 +Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.769908905029297 pbc="T T T" +Li 2.09230810 2.22065084 4.42101802 0.13806121 -0.03714201 0.03824808 +S 2.14403436 0.78932464 2.55248512 -0.13634014 -0.02274477 0.28451490 +S 4.28108850 2.25316746 1.18700957 0.20031452 0.30274391 0.10433900 +Sc -0.07530490 0.96346954 2.50033397 -0.20203568 -0.24285662 -0.42710197 +4 +Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.790386199951172 pbc="T T T" +Li 2.09829365 0.63222516 -3.31317316 6.23446131 -1.89596784 22.16128540 +S 0.30397858 2.22653843 1.91507775 0.96142685 -1.14878857 -1.65824366 +S 2.29815034 -1.70626666 1.86816559 0.67076528 8.01547241 -1.46574569 +Sc 1.68935378 0.75171208 0.18531536 -7.86665249 -4.97071457 -19.03729820 +4 +Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.748306274414062 pbc="T T T" +Li 2.19004342 0.68879459 -2.10377951 -0.00503378 -0.01032577 0.00969472 +S 0.99190311 2.40933946 1.34953330 0.00161290 0.00042138 0.03378257 +S 2.21481374 -1.46638149 1.35931277 0.02055335 0.01529777 -0.05071282 +Sc 0.99301606 0.27245645 0.05031903 -0.01713276 -0.00539368 0.00723562 +4 +Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.748306274414062 pbc="T T T" +Li 2.19004342 0.68879459 -2.10377951 -0.00503378 -0.01032577 0.00969472 +S 0.99190311 2.40933946 1.34953330 0.00161290 0.00042138 0.03378257 +S 2.21481374 -1.46638149 1.35931277 0.02055335 0.01529777 -0.05071282 +Sc 0.99301606 0.27245645 0.05031903 -0.01713276 -0.00539368 0.00723562 +4 +Lattice="4.46359904 -2e-07 -2e-07 0.0 4.46359904 -2e-07 0.0 0.0 3.8649569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.496471405029297 pbc="T T T" +Sc 4.28464679 3.78207137 1.46973206 -6.17985439 3.91799498 -1.75312781 +Li 2.34771758 1.30029249 1.81516788 -0.83910149 -0.10331061 0.10465369 +S 1.83833027 3.48102797 1.55603145 7.86566734 1.17227173 -0.83866191 +S 0.00000000 1.78543962 2.31897421 -0.84671062 -4.98695660 2.48713660 +4 +Lattice="4.46359904 -2e-07 -2e-07 0.0 4.46359904 -2e-07 0.0 0.0 3.8649569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.525100708007812 pbc="T T T" +Sc 4.34931122 4.12554362 0.82479673 0.00187615 -0.47914946 0.00325609 +Li 2.11783094 1.86610939 2.75442478 -0.00093801 -0.05581785 0.00377956 +S 2.11775273 3.22170477 0.82328010 -0.00213563 0.07564791 -0.00514161 +S -0.11420020 1.13547367 2.75740391 0.00119749 0.45931935 -0.00189404 +4 +Lattice="4.58980693 -6.183e-05 -3.2e-07 -3.492e-05 4.45717873 0.00012675 2e-08 0.00019799 4.04126177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.678264617919922 pbc="T T T" +Sc 4.47244200 4.12330514 0.86107067 0.00001905 -0.33178100 0.00051295 +Li 2.17748397 1.89691698 2.88259553 0.00008354 -0.01978014 -0.00053178 +S 2.17753048 3.24092077 0.86158431 0.00001948 0.08740487 0.00022740 +S 4.47247243 1.07299106 2.88155697 -0.00012203 0.26415634 -0.00020862 +4 +Lattice="4.46901165 -1.3e-07 2.00973712 0.0 4.36296427 -1.9e-07 0.0 0.0 3.30665976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.660432815551758 pbc="T T T" +Sc 1.15931319 1.49631098 1.94981970 -3.94558573 -2.33491230 -0.15311265 +Li 2.80532620 3.48883937 2.04792763 -0.15206259 3.58277297 0.43209016 +S 3.35008438 1.72934185 1.79286014 1.93565464 -4.73957729 0.25681943 +S 0.00000000 3.49037142 1.65333003 2.16199350 3.49171615 -0.53579688 +4 +Lattice="4.46901165 -1.3e-07 2.00973712 0.0 4.36296427 -1.9e-07 0.0 0.0 3.30665976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.202783584594727 pbc="T T T" +Sc 0.82866738 1.46099166 1.61386690 -0.61765993 -0.00243205 0.17792562 +Li 2.85323539 3.64131000 2.19483931 -0.03476268 0.00320446 -0.00515531 +S 3.21709915 1.46017297 2.07640615 0.21974480 0.00114421 -0.31194720 +S 0.41572181 3.64238899 1.55882516 0.43267781 -0.00191689 0.13917699 +4 +Lattice="4.30798844 -3.805e-05 2.88222433 1.105e-05 5.01034202 -4.912e-05 0.63581569 2.933e-05 3.58133829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.200986862182617 pbc="T T T" +Sc 0.88527977 1.67719386 1.58397645 0.00014132 0.00000483 -0.00041631 +Li 3.03975345 4.18231582 3.02448548 -0.00016149 0.00001788 0.00026484 +S 3.03944636 1.67716721 3.02469333 -0.00007988 -0.00002867 0.00060532 +S 0.88554822 4.18236176 1.58382930 0.00010008 0.00000595 -0.00045385 +4 +Lattice="3.92051081 -1.7e-07 -1.7e-07 0.0 3.92051081 -1.7e-07 0.0 0.0 4.98181641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.812747955322266 pbc="T T T" +Sc 2.11892299 1.27286055 4.26310465 -1.00345755 -2.22232652 4.93103170 +Li 3.83166929 1.29701576 2.59797758 2.53712273 -0.68354785 -1.41016269 +S 2.45298861 2.82476518 2.69429975 1.16798782 4.12805605 1.11252749 +S 1.96025541 0.78410223 1.99272669 -2.70165300 -1.22218168 -4.63339710 +4 +Lattice="3.92051081 -1.7e-07 -1.7e-07 0.0 3.92051081 -1.7e-07 0.0 0.0 4.98181641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56583023071289 pbc="T T T" +Sc 1.99630125 1.48972349 4.54054838 -0.20638058 -0.41391662 0.56310916 +Li 3.93667261 1.16319751 2.50038898 0.35053909 -0.60322523 -0.05455601 +S 2.48173639 2.77322069 2.56774552 1.23972523 1.62402475 1.18646073 +S 1.94912605 0.75260203 1.93942574 -1.38388371 -0.60688299 -1.69501400 +4 +Lattice="4.42128525 0.34353508 -0.1034536 0.78409766 5.95082883 0.24741936 0.18124984 0.49081485 4.46620207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7208251953125 pbc="T T T" +Sc 2.72570799 2.88306665 3.96588216 0.00176185 -0.13218224 -0.08797203 +Li 0.55076763 1.87122923 1.98209563 0.13321100 0.00663380 -0.08101743 +S 2.82312515 4.76915866 2.77417381 -0.22862591 -0.07820404 0.09583330 +S 2.82263146 1.55741200 1.85064598 0.09365304 0.20375243 0.07315622 +4 +Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.212244033813477 pbc="T T T" +Sc 3.17631831 1.00474695 4.38318141 -7.01228285 -0.41776073 17.25184822 +Li 1.30274048 1.05192299 2.84236510 -1.33219838 -0.66912198 -3.08883619 +S 2.88621176 2.20990406 2.94945130 -6.73161507 4.18446970 -15.80419827 +S 1.01175808 2.62379165 4.26525435 15.07609749 -3.09758759 1.64118600 +4 +Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.92937660217285 pbc="T T T" +Sc 3.09725637 0.99971105 5.01632084 -0.09067894 0.00194967 -0.08919830 +Li 1.12525306 0.98835413 2.43777239 -0.00096244 -0.00263572 -0.03714280 +S 2.74532681 2.44495777 1.70277326 0.07442364 -0.00274178 0.05332320 +S 1.40919241 2.45734266 5.28338568 0.01721762 0.00342715 0.07301776 +4 +Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.92937660217285 pbc="T T T" +Sc 3.09725637 0.99971105 5.01632084 -0.09067894 0.00194967 -0.08919830 +Li 1.12525306 0.98835413 2.43777239 -0.00096244 -0.00263572 -0.03714280 +S 2.74532681 2.44495777 1.70277326 0.07442364 -0.00274178 0.05332320 +S 1.40919241 2.45734266 5.28338568 0.01721762 0.00342715 0.07301776 +4 +Lattice="3.03483074 -1.3e-07 -1.3e-07 0.0 3.03483074 -1.3e-07 0.0 0.0 4.97518547" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.50289535522461 pbc="T T T" +Li 1.91737228 2.72708544 3.36825828 4.31193686 -0.45353892 7.46217346 +S 0.30935741 1.01820740 1.96324121 -22.30350685 7.23766184 2.02733374 +S 1.73449845 1.29134990 1.89282406 25.17676926 -10.85614586 -3.47358704 +Sc 1.21393230 2.73134771 1.99007437 -7.18520260 4.07202005 -6.01592350 +16 +Lattice="3.72835369 -1.6e-07 -1.6e-07 0.0 11.05198236 -4.8e-07 0.0 0.0 8.47782511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.842620849609375 pbc="T T T" +Sc 0.46157716 6.07224699 7.02638777 -0.86129951 -2.00445724 -1.69189107 +Sc 1.24278455 6.44698962 1.41297055 0.18248409 -0.39227423 -2.01776481 +Sc 3.10696140 8.28898664 2.82594118 0.24448013 3.86969042 -1.59211385 +Sc 3.10696140 0.92099836 4.94539778 0.56985968 1.60634506 2.34513521 +S 2.48556914 2.76299548 -0.00000023 0.46920925 -0.80907124 -0.79023528 +S 0.31069613 0.92099848 7.77133966 8.74310112 27.21250725 -20.91533279 +S 1.24278455 0.92099844 1.41297079 1.61615729 0.55451405 -0.44658735 +S 0.31069613 2.76299558 2.82594154 -0.61035800 0.13487516 0.80246043 +S 0.93208842 4.60499265 4.94539771 0.00217158 1.96108508 0.64628959 +S 1.24278455 0.92099844 3.53242706 -0.03742544 -0.49530810 -0.56768739 +S 3.41765756 10.13098372 6.35836825 0.01581743 -1.69009769 -0.43116572 +S 0.00000000 10.13098387 0.70648496 0.87326390 -34.37774658 26.10971069 +Li 3.10696140 5.52599105 2.82594130 0.06007808 -2.75298095 2.33872890 +Li 1.24278455 7.36798822 4.23891218 0.02628391 -1.29799187 2.38061309 +Li 1.86417685 8.28898669 7.77133927 0.64288580 2.32377672 0.02639784 +Li 0.00000000 0.00000000 0.00000000 -11.93670940 6.15713263 -6.19655943 +16 +Lattice="3.72835369 -1.6e-07 -1.6e-07 0.0 11.05198236 -4.8e-07 0.0 0.0 8.47782511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.842620849609375 pbc="T T T" +Sc 0.46157716 6.07224699 7.02638777 -0.86129951 -2.00445724 -1.69189107 +Sc 1.24278455 6.44698962 1.41297055 0.18248409 -0.39227423 -2.01776481 +Sc 3.10696140 8.28898664 2.82594118 0.24448013 3.86969042 -1.59211385 +Sc 3.10696140 0.92099836 4.94539778 0.56985968 1.60634506 2.34513521 +S 2.48556914 2.76299548 -0.00000023 0.46920925 -0.80907124 -0.79023528 +S 0.31069613 0.92099848 7.77133966 8.74310112 27.21250725 -20.91533279 +S 1.24278455 0.92099844 1.41297079 1.61615729 0.55451405 -0.44658735 +S 0.31069613 2.76299558 2.82594154 -0.61035800 0.13487516 0.80246043 +S 0.93208842 4.60499265 4.94539771 0.00217158 1.96108508 0.64628959 +S 1.24278455 0.92099844 3.53242706 -0.03742544 -0.49530810 -0.56768739 +S 3.41765756 10.13098372 6.35836825 0.01581743 -1.69009769 -0.43116572 +S 0.00000000 10.13098387 0.70648496 0.87326390 -34.37774658 26.10971069 +Li 3.10696140 5.52599105 2.82594130 0.06007808 -2.75298095 2.33872890 +Li 1.24278455 7.36798822 4.23891218 0.02628391 -1.29799187 2.38061309 +Li 1.86417685 8.28898669 7.77133927 0.64288580 2.32377672 0.02639784 +Li 0.00000000 0.00000000 0.00000000 -11.93670940 6.15713263 -6.19655943 +4 +Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.841632843017578 pbc="T T T" +Li 1.99029212 3.14194666 1.14098976 0.86960024 0.71182930 -0.37951788 +S 3.96371730 3.35292975 1.87399898 2.94269347 -1.39910233 1.22710276 +S 2.92815549 1.03624719 1.72769867 -3.49301028 0.47199208 1.75239038 +Sc 0.83151895 1.24727848 1.20379313 -0.31928277 0.21528104 -2.59997511 +4 +Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43181610107422 pbc="T T T" +Li 2.42859358 3.23391447 0.73420366 -0.00033523 0.00046444 0.00025941 +S 4.50754354 3.23396190 2.56046137 -0.00247076 0.00211929 -0.42218626 +S 2.42823212 1.15514927 1.91759665 0.00142950 -0.00022887 0.42157412 +Sc 0.34931463 1.15537649 0.73421886 0.00137671 -0.00235512 0.00035268 +4 +Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43181610107422 pbc="T T T" +Li 2.42859358 3.23391447 0.73420366 -0.00033523 0.00046444 0.00025941 +S 4.50754354 3.23396190 2.56046137 -0.00247076 0.00211929 -0.42218626 +S 2.42823212 1.15514927 1.91759665 0.00142950 -0.00022887 0.42157412 +Sc 0.34931463 1.15537649 0.73421886 0.00137671 -0.00235512 0.00035268 +4 +Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.867813110351562 pbc="T T T" +Li 1.79879171 2.27373541 0.62947069 0.84233153 -1.12985444 -1.34738624 +S 1.83857968 3.49543159 2.33408625 4.21967411 5.60287666 -0.52217007 +S 0.10153949 1.31644022 1.57223245 -0.24501163 -6.13501501 -5.45246077 +Sc 0.00000000 3.11431482 2.27207604 -4.81699419 1.66199422 7.32201767 +4 +Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.3909854888916 pbc="T T T" +Li 1.87712914 2.03383304 1.26764429 0.16223875 0.14244089 -0.06348240 +S 1.84609132 3.98639600 2.33735802 -0.08780392 -0.03741828 -0.28822339 +S 0.12267245 1.24179994 0.44902228 -0.49920446 -0.30782282 1.34095335 +Sc -0.10698196 2.93789309 2.75384085 0.42476898 0.20280084 -0.98924726 +4 +Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.3909854888916 pbc="T T T" +Li 1.87712914 2.03383304 1.26764429 0.16223875 0.14244089 -0.06348240 +S 1.84609132 3.98639600 2.33735802 -0.08780392 -0.03741828 -0.28822339 +S 0.12267245 1.24179994 0.44902228 -0.49920446 -0.30782282 1.34095335 +Sc -0.10698196 2.93789309 2.75384085 0.42476898 0.20280084 -0.98924726 +4 +Lattice="3.57161168 -1.6e-07 -1.6e-07 0.0 3.15731259 -1.4e-07 0.0 0.0 4.09374108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.4805717468261719 pbc="T T T" +Li 2.75708060 0.35638289 0.10360811 -1.90162265 2.40807295 -6.13299847 +S 1.58640665 2.66598852 2.09713654 -12.14276886 0.14010397 5.59470463 +S 3.52098608 1.37471553 2.31152364 3.02601838 -16.14403534 11.50287819 +Sc 3.21445051 2.84158147 1.63749669 11.01837254 13.59586048 -10.96458530 +4 +Lattice="3.58185892 1.12192007 1.76906796 0.0 3.75345414 1.76906796 0.0 0.0 4.14946013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.963064193725586 pbc="T T T" +Li 1.78220616 2.66174834 5.10124578 1.06610441 1.09249699 -0.24635297 +S 0.32408377 1.95046514 2.10595406 -2.72861910 2.27892637 3.65840626 +S 3.40949564 1.42372675 2.44239154 2.19214749 4.37986374 -0.16904974 +Sc 1.79092946 0.56096004 1.71442601 -0.52963161 -7.75128841 -3.24300432 +4 +Lattice="3.58185892 1.12192007 1.76906796 0.0 3.75345414 1.76906796 0.0 0.0 4.14946013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.297954559326172 pbc="T T T" +Li 1.04499842 2.52768840 4.96235798 0.23897177 0.56950021 0.28702801 +S 0.57357686 2.06499596 2.80823818 0.42675972 -0.23585710 -0.77085799 +S 0.12301425 0.64667644 4.31040378 -0.60880053 -0.22608304 0.58417189 +Sc 1.98326658 3.98907357 3.43247760 -0.05693063 -0.10755914 -0.10034200 +4 +Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.679597854614258 pbc="T T T" +Sc 2.17584717 1.72269711 0.03829699 -1.40778852 -0.11161158 -1.52241910 +Li 3.88409595 0.59605245 1.96037908 0.62392938 1.16778457 -0.14071569 +S 0.45170204 2.73859718 2.02895618 1.37528181 0.32512784 -0.40931064 +S 2.35780278 1.96483574 2.12181351 -0.59142274 -1.38130128 2.07244539 +4 +Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.8656005859375 pbc="T T T" +Sc 1.66807355 1.58778888 -0.04553476 -0.02660796 0.08216710 -0.05713055 +Li 3.47074310 0.37291913 2.07125450 -0.60988396 0.22453645 -0.01292739 +S 0.89686664 2.79092805 1.96979525 1.54475105 0.61209440 -0.28660560 +S 2.83376461 2.27054647 2.15393082 -0.90825903 -0.91879773 0.35666341 +4 +Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.8656005859375 pbc="T T T" +Sc 1.66807355 1.58778888 -0.04553476 -0.02660796 0.08216710 -0.05713055 +Li 3.47074310 0.37291913 2.07125450 -0.60988396 0.22453645 -0.01292739 +S 0.89686664 2.79092805 1.96979525 1.54475105 0.61209440 -0.28660560 +S 2.83376461 2.27054647 2.15393082 -0.90825903 -0.91879773 0.35666341 +4 +Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.065217971801758 pbc="T T T" +Sc 0.24907071 2.00548909 3.64001679 -0.76573235 -1.19688821 0.42680913 +Li 3.00829604 0.07419184 1.61345102 -2.18655872 0.09681262 -0.74814683 +S 0.68513942 3.86524417 2.27801055 -0.07669020 1.72352076 0.93426424 +S 2.07780489 2.07780497 2.07780509 3.02898121 -0.62344521 -0.61292666 +4 +Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.911043167114258 pbc="T T T" +Sc 0.46845221 2.00560460 3.67395273 -0.00007349 0.00395928 0.25846040 +Li 2.54141208 -0.07218737 1.30434179 0.00161087 -0.00230443 -0.19416697 +S 0.46501614 4.08400122 2.31668216 0.00627864 -0.00956347 -0.02994613 +S 2.54543064 2.00531163 2.31430673 -0.00781606 0.00790875 -0.03434725 +4 +Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.911043167114258 pbc="T T T" +Sc 0.46845221 2.00560460 3.67395273 -0.00007349 0.00395928 0.25846040 +Li 2.54141208 -0.07218737 1.30434179 0.00161087 -0.00230443 -0.19416697 +S 0.46501614 4.08400122 2.31668216 0.00627864 -0.00956347 -0.02994613 +S 2.54543064 2.00531163 2.31430673 -0.00781606 0.00790875 -0.03434725 +16 +Lattice="4.64115411 -7.22092023 -4.40886532 0.0 8.58382202 -4.40886532 0.0 0.0 9.64987533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.176029205322266 pbc="T T T" +Sc 1.84002295 -0.70609541 -1.29843206 41.27681351 55.63582993 14.55817318 +Sc 0.77352570 1.65778725 0.20803617 0.28307214 -0.02995704 3.87641668 +Sc 0.00000000 3.57659254 -1.83702723 0.37291086 0.05949032 0.31334841 +Sc 1.54705135 -0.26101788 5.46972465 -1.35096478 -0.90276319 0.96555263 +S 0.00000000 4.29191101 1.01219242 0.73867345 -0.90266299 -2.55688334 +S 4.25439128 -5.18853987 -1.55964571 -0.12117273 -0.96763444 -1.48662281 +S 0.77352570 2.37310581 5.46972461 1.19817591 -1.75447977 1.44901323 +S 3.86762841 -2.44084096 1.72632485 -1.59036970 1.29153657 -0.24768662 +S 2.32057706 -2.89514164 -0.15936926 1.37226677 -1.51316082 1.39593625 +S 1.16028853 -1.80523006 7.74350275 -30.86073685 -50.53649521 -33.74039459 +S 0.77352570 -1.20348673 0.06934534 -10.50260925 -2.30196762 16.19528389 +S 4.25439128 1.24932665 -7.27876354 -0.86872828 0.83665532 1.11882865 +Li 4.25439128 -0.89662886 -5.37239087 0.45117301 -0.07453556 -0.07263669 +Li 1.54705135 4.03089313 3.26529199 -0.12765217 -0.18425678 -0.01022660 +Li 0.00000000 0.71531847 7.67415731 -1.35845315 -0.72305083 -1.39894915 +Li 3.09410276 1.62391967 -4.63757996 1.08759642 2.06745791 -0.35915813 +16 +Lattice="4.64115411 -7.22092023 -4.40886532 0.0 8.58382202 -4.40886532 0.0 0.0 9.64987533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.176029205322266 pbc="T T T" +Sc 1.84002295 -0.70609541 -1.29843206 41.27681351 55.63582993 14.55817318 +Sc 0.77352570 1.65778725 0.20803617 0.28307214 -0.02995704 3.87641668 +Sc 0.00000000 3.57659254 -1.83702723 0.37291086 0.05949032 0.31334841 +Sc 1.54705135 -0.26101788 5.46972465 -1.35096478 -0.90276319 0.96555263 +S 0.00000000 4.29191101 1.01219242 0.73867345 -0.90266299 -2.55688334 +S 4.25439128 -5.18853987 -1.55964571 -0.12117273 -0.96763444 -1.48662281 +S 0.77352570 2.37310581 5.46972461 1.19817591 -1.75447977 1.44901323 +S 3.86762841 -2.44084096 1.72632485 -1.59036970 1.29153657 -0.24768662 +S 2.32057706 -2.89514164 -0.15936926 1.37226677 -1.51316082 1.39593625 +S 1.16028853 -1.80523006 7.74350275 -30.86073685 -50.53649521 -33.74039459 +S 0.77352570 -1.20348673 0.06934534 -10.50260925 -2.30196762 16.19528389 +S 4.25439128 1.24932665 -7.27876354 -0.86872828 0.83665532 1.11882865 +Li 4.25439128 -0.89662886 -5.37239087 0.45117301 -0.07453556 -0.07263669 +Li 1.54705135 4.03089313 3.26529199 -0.12765217 -0.18425678 -0.01022660 +Li 0.00000000 0.71531847 7.67415731 -1.35845315 -0.72305083 -1.39894915 +Li 3.09410276 1.62391967 -4.63757996 1.08759642 2.06745791 -0.35915813 +16 +Lattice="6.19964252 1.91066924 2.98048036 0.0 6.48738964 2.98048036 0.0 0.0 7.13929181" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.1299819946289 pbc="T T T" +Sc 4.04997624 2.45905656 8.30166322 1.02345622 -0.28077862 3.98325253 +Sc 5.16636875 2.13284014 3.92198897 -1.82470322 -0.99820387 4.35689735 +Sc 5.68300566 6.61698904 4.96746728 -0.99175358 -1.48779869 -1.52446103 +Sc 2.06654749 4.42120034 7.49163487 0.10534883 0.65730000 -1.61475301 +Li 0.51663686 0.15922243 4.41296022 0.35536295 0.91566110 -1.38983583 +Li 5.16636875 3.75468755 5.85699098 -0.71744454 1.17800760 1.03237832 +Li 1.03327377 2.48090807 1.49024018 0.04534753 -1.95279586 0.02418837 +Li 3.61645812 6.52071506 6.60211107 -1.57978225 -0.40659779 -0.14475045 +S 1.54991063 3.72136213 5.21006521 0.35482344 -0.27694529 -0.00620633 +S 4.13309503 5.05809010 8.48512835 -0.53445363 -1.12485051 -1.53727531 +S 5.68300566 6.61698904 7.34723119 1.79596913 -3.24318862 0.71200955 +S 3.09982126 6.36149263 3.97397380 1.49482155 2.03911877 2.71943474 +S 3.09982126 2.57718203 6.39994714 -0.99691707 -0.89282310 -5.19976521 +S 1.54991063 5.88382532 9.17826353 0.39741385 0.02688622 0.80619442 +S 0.00000000 1.08123163 6.44615655 2.72216463 1.07816827 -3.82763481 +S 4.64973189 4.13608097 3.47722710 -1.64965224 4.76883841 1.61032510 +16 +Lattice="6.19964252 1.91066924 2.98048036 0.0 6.48738964 2.98048036 0.0 0.0 7.13929181" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.38287353515625 pbc="T T T" +Sc 4.13119658 2.28445273 7.89308273 -0.15189654 0.93014240 -0.07257866 +Sc 5.87754840 1.91854053 4.96278494 0.06807266 -0.11336353 -0.20685330 +Sc 5.43645307 6.58116348 11.47720691 0.52027667 -0.50689769 1.00032771 +Sc 1.67348575 4.30882371 6.73165237 0.40684146 0.07189918 -0.16471753 +Li 0.98545767 1.43930535 4.65633781 0.37007311 0.18664932 -0.40488812 +Li 4.29752437 4.51929830 5.98620222 -0.00931656 0.17062037 0.07769601 +Li 1.70430591 1.86504683 8.36856669 -0.34550297 0.05483407 -0.20308799 +Li 3.32039698 6.73551874 7.64453573 -0.17278074 -0.11858264 0.07687055 +S 1.11810559 3.77697878 4.42015452 -0.49560547 0.50199163 -0.44565099 +S 3.56702192 4.45329506 8.43940229 0.57664335 -0.24497682 -0.11040756 +S 5.43701439 6.32519039 6.80938207 0.66625392 -0.06185693 0.71693820 +S 2.92836773 6.78326074 5.15824121 -0.61159778 -0.42533571 -0.21070914 +S 3.32691156 2.39409176 5.60269386 0.24367487 -0.38659069 -0.18902250 +S 1.53976461 5.72813824 8.86359409 -1.18183100 0.85291660 -0.12598002 +S 6.04940782 2.45821338 9.44015793 0.05674466 -0.81507480 -0.02816772 +S 5.87061218 4.32122455 4.36811854 0.05995030 -0.09637500 0.29023114 12 -Lattice="6.2794088 -2.7e-07 -2.7e-07 0.0 6.2794088 -2.7e-07 0.0 0.0 3.48701254" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.74147672 stress="-1.2967022304898186 0.2684299019700188 -0.2036487195007758 0.2684299019700188 -1.2396977784997523 -0.020413901423470326 -0.2036487195007758 -0.020413901423470326 -0.3912198386074465" free_energy=7.69332741 pbc="T T T" -Li 4.40327869 4.56004475 2.65032131 -1.09052106 5.19793288 7.40437574 -Li 0.58690463 2.99555904 1.99518791 1.13506820 -0.74435199 1.68296974 -Li 2.39257023 6.21186832 1.76764283 1.91006852 1.37531618 -1.52087498 -S 4.39558616 1.88382283 1.39480530 14.19641781 -31.17236008 -17.20924918 -S 0.00000000 5.65146792 1.39480526 -29.62549572 12.21173221 -18.77830816 -S 2.51176352 3.76764536 1.39480530 -24.62212578 13.14445703 -21.69106741 -S 2.51176352 1.88382272 2.09220772 -16.86714917 -16.46983164 3.93584524 -S 4.39558616 0.00000019 1.74350646 -4.57142358 -3.96607420 0.54729929 -S 0.00000000 1.25588176 1.39480507 4.40114917 5.35404961 -2.33597569 -Sc 5.02352704 3.76764550 1.39480541 -0.57146658 2.27647794 -3.54764879 -Sc 1.25588176 5.02352711 2.09220781 24.47983853 -11.58908055 24.29647349 -Sc 3.76764528 3.13970455 2.09220782 31.22563967 24.38173262 27.21616073 +Lattice="5.25849617 -3.03599459 -2.7e-07 0.0 6.07198857 -2.7e-07 0.0 0.0 4.58546556" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.213521957397461 pbc="T T T" +Li 2.68915471 -0.95919313 1.15634667 4.57136631 -1.21954560 -3.76330662 +Li 1.81029410 1.64546198 2.21676374 -2.22247148 -9.33848286 2.55606103 +Li 4.20613763 -0.02933718 2.61617822 -0.19212940 -6.37873602 3.47451782 +S 4.73264655 2.73239513 1.83418647 -3.63963747 7.74014091 -5.67586994 +S 1.05169923 4.25039206 2.75127952 -2.23354816 -17.61999321 21.35601234 +S 3.15509770 3.64319332 2.75127957 17.28822899 16.51784897 20.90486145 +S 0.00000000 1.21439771 2.75127937 0.55476880 -0.46951604 3.04624367 +S 2.10339847 0.00000012 2.75127991 20.07699203 8.95015621 21.19404221 +S 0.52584962 2.73239489 1.83418634 -18.60770035 -3.86786604 -6.21588278 +Sc 3.68094732 1.51799735 2.29273348 -6.82886982 -2.95878601 1.48545945 +Sc 1.05169923 -0.60719880 1.83418677 -10.16515541 6.83007622 -34.47135925 +Sc 2.10339847 3.03599441 1.83418639 1.39816189 1.81470120 -23.89078712 12 -Lattice="6.2794088 -2.7e-07 -2.7e-07 0.0 6.2794088 -2.7e-07 0.0 0.0 3.48701254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.064304 stress="-0.3746648950789634 0.021673241488607796 0.027220515599724326 0.021673241488607796 -0.36502845027658515 0.024112716942973383 0.027220515599724326 0.024112716942973383 -0.39853393788830405" free_energy=-53.13082642 pbc="T T T" -Li 4.44798701 5.42376060 0.12874259 -0.00483004 0.06312964 0.01276319 -Li 1.02547970 2.97647364 2.73314494 0.00629664 -0.00045602 0.02056945 -Li 1.86718315 0.38569226 0.89152412 -0.01580263 -0.00855945 -0.01807172 -S 4.79890009 1.45009356 0.55442458 0.00922207 0.00014462 0.00303673 -S 0.10622731 5.36833113 0.66678606 -0.01028313 -0.04768667 -0.04514300 -S 2.51193539 3.70592285 0.70997407 0.02695552 0.00000758 -0.01753794 -S 2.01376069 1.20312980 2.66237501 -0.02918260 -0.01212709 -0.02110468 -S 3.77801648 5.85794401 1.89606387 0.00062986 -0.00128544 0.01248725 -S 0.30008510 2.20995352 0.96373296 -0.00581100 0.01974338 0.01008694 -Sc 5.04712631 3.77098577 1.81134018 0.02824040 0.03299093 0.07491534 -Sc 1.67409290 5.11851182 2.45781157 0.00202174 -0.01200126 -0.02473223 -Sc 3.67371299 2.67019115 2.44437568 -0.00745685 -0.03390023 -0.00726933 -16 -Lattice="6.91125618 0.4238634 2.90859215 0.0 7.84148727 -0.76982026 0.0 0.0 5.74957013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.51830924 stress="-0.5492095192542708 0.044793562481373096 0.05454765965587606 0.044793562481373096 -0.41449429115274733 -0.025889022996284133 0.05454765965587606 -0.025889022996284133 -0.12328148270031229" free_energy=-46.59159674 pbc="T T T" -Sc 1.00504386 2.38251833 2.79561678 -2.12118401 2.69789966 0.54227308 -Sc 1.50292840 0.10491106 3.29053676 7.29115107 -6.37837290 6.44460781 -Sc 1.80722535 4.55145481 2.69483299 0.74753326 8.21886271 -2.63713037 -Sc 5.52900494 6.61228054 2.94272992 31.73966067 -11.97637864 -11.55549737 -Li 4.83787933 2.64915056 3.41687463 2.36532164 -0.85661862 2.30376740 -Li 4.14675371 0.25431804 2.32011230 1.23834977 -0.37602496 -1.78094206 -Li 0.00000000 6.27318982 3.49064127 -1.29623064 0.02433207 0.39120265 -Li 4.14675371 4.95921040 2.20704743 2.40218798 3.25657914 -1.34946413 -S 2.76450247 6.44273518 3.50416410 -14.25834127 -11.54555666 2.28216018 -S 6.22013056 4.30222069 3.00264304 0.38799126 1.10021931 1.19653588 -S 6.22013056 1.16562579 2.69471497 0.85323340 -2.46820570 -1.74130557 -S 2.76450247 1.73784281 2.46731495 10.15375294 -13.02801086 -2.96460557 -S 0.00000000 3.92074364 3.25969517 -14.80905051 9.18842724 5.73681229 -S 0.00000000 0.78414873 2.37681008 -16.95321625 -4.60454609 -8.49883285 -S 3.45562809 3.34852661 2.33718122 4.59498132 2.89625450 -3.74882205 -S 4.14675371 7.31165658 3.58790755 -12.33614062 23.85113979 15.37924068 -16 -Lattice="6.91125618 0.4238634 2.90859215 0.0 7.84148727 -0.76982026 0.0 0.0 5.74957013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.77701645 stress="-0.020185890974898445 -0.006452086889670336 0.0012129647722793685 -0.006452086889670336 -0.01976299647550069 0.0006905893867353578 0.0012129647722793685 0.0006905893867353578 -0.0612953581428268" free_energy=-88.89783979 pbc="T T T" -Sc 0.83860768 2.56287911 2.16528449 -0.00392045 -0.03726096 0.00138314 -Sc 1.57684000 0.24122076 4.09697590 0.07962226 -0.05375783 0.04251415 -Sc 1.81328742 5.27861586 2.24711922 0.05261619 -0.02148284 0.05348444 -Sc 0.23707703 6.84756672 0.22508914 -0.15282705 -0.12169994 0.11852476 -Li 5.46711727 2.62722876 3.18141824 -0.03865220 0.12913243 0.04584564 -Li 4.16291402 8.07145947 1.90070024 -0.07121443 0.26702044 0.02594068 -Li 5.66853934 6.91092608 5.57109083 -0.04113781 -0.04536517 0.03484664 -Li 5.04237503 5.01779538 2.38865235 -0.14261278 -0.08936500 0.02938688 -S 2.22516864 5.80848621 4.60195112 -0.08258086 -0.08560650 0.11197769 -S 0.32248495 4.19336441 0.45504081 0.05293033 0.07791655 -0.09139546 -S 6.24104610 0.70436820 7.87047527 -0.05987626 -0.06041233 0.04457904 -S 2.18262882 0.33148595 1.65702232 0.31097030 -0.11006299 0.12407709 -S 6.54795929 4.86189687 6.29209910 -0.00072965 0.12375588 -0.25923681 -S 5.98164405 1.32393916 5.11766154 -0.03060441 0.03644131 -0.03020946 -S 3.26630508 3.33921372 2.56651784 0.03546863 -0.05931179 -0.01380943 -S 3.88449856 6.94543736 3.94006673 0.09254820 0.05005873 -0.23790898 -16 -Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.59878104 stress="0.009182081550194095 -0.003062704371225837 -0.0026085923148180296 -0.003062704371225837 -0.01602843753716569 0.012998290937238472 -0.0026085923148180296 0.012998290937238472 -0.02331603989536882" free_energy=-70.7542688 pbc="T T T" -Sc 5.35084243 1.14390862 2.30246133 -1.64531865 -2.66156310 0.44239268 -Sc 3.62321179 3.30044393 1.14959847 -1.21812351 0.80930433 -0.00692006 -Sc 0.60386861 0.65100312 0.09854947 1.94511597 -1.20687869 2.28950672 -Sc 6.03868628 4.08773158 6.86415947 0.41410625 1.12555656 -1.02590506 -S 3.62321179 5.11716884 6.15803365 0.27657413 -1.43768428 1.58157053 -S 3.01934318 0.22714089 3.89183190 0.61747148 2.18846053 -1.35763389 -S 5.43481768 5.85902831 3.92482716 1.04015167 1.27300423 -1.03775046 -S 0.60386861 3.67887799 3.99038138 -0.72826937 -0.53382170 -0.28497744 -S 1.81160589 6.19203420 6.10875891 -0.92611034 -0.40226985 1.49505662 -S 1.81160589 4.37530929 2.31547649 -1.27077574 2.66828854 -1.52858896 -S 3.01934318 2.64944074 3.48135451 2.19921117 -2.58728102 -0.14575151 -S 0.60386861 1.86215308 5.66528627 -1.05269887 2.26109104 -2.53294186 -Li 0.60386861 6.70675286 3.02160231 0.48927993 -1.09095247 1.49152745 -Li 5.43481768 1.62000355 6.61778578 -0.29901229 -1.21707980 -0.28790126 -Li 0.00000000 5.45017472 0.44347265 0.19867526 -0.65786220 0.86237387 -Li 5.43481768 2.83115344 4.28602981 -0.04027707 1.46968790 0.04594262 -16 -Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.59878104 stress="0.009182081550194095 -0.003062704371225837 -0.0026085923148180296 -0.003062704371225837 -0.01602843753716569 0.012998290937238472 -0.0026085923148180296 0.012998290937238472 -0.02331603989536882" free_energy=-70.7542688 pbc="T T T" -Sc 5.35084243 1.14390862 2.30246133 -1.64531865 -2.66156310 0.44239268 -Sc 3.62321179 3.30044393 1.14959847 -1.21812351 0.80930433 -0.00692006 -Sc 0.60386861 0.65100312 0.09854947 1.94511597 -1.20687869 2.28950672 -Sc 6.03868628 4.08773158 6.86415947 0.41410625 1.12555656 -1.02590506 -S 3.62321179 5.11716884 6.15803365 0.27657413 -1.43768428 1.58157053 -S 3.01934318 0.22714089 3.89183190 0.61747148 2.18846053 -1.35763389 -S 5.43481768 5.85902831 3.92482716 1.04015167 1.27300423 -1.03775046 -S 0.60386861 3.67887799 3.99038138 -0.72826937 -0.53382170 -0.28497744 -S 1.81160589 6.19203420 6.10875891 -0.92611034 -0.40226985 1.49505662 -S 1.81160589 4.37530929 2.31547649 -1.27077574 2.66828854 -1.52858896 -S 3.01934318 2.64944074 3.48135451 2.19921117 -2.58728102 -0.14575151 -S 0.60386861 1.86215308 5.66528627 -1.05269887 2.26109104 -2.53294186 -Li 0.60386861 6.70675286 3.02160231 0.48927993 -1.09095247 1.49152745 -Li 5.43481768 1.62000355 6.61778578 -0.29901229 -1.21707980 -0.28790126 -Li 0.00000000 5.45017472 0.44347265 0.19867526 -0.65786220 0.86237387 -Li 5.43481768 2.83115344 4.28602981 -0.04027707 1.46968790 0.04594262 -16 -Lattice="7.24642357 0.54513812 0.59129686 0.0 7.26689963 0.59129686 0.0 0.0 7.29091642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.59878104 stress="0.009182081550194095 -0.003062704371225837 -0.0026085923148180296 -0.003062704371225837 -0.01602843753716569 0.012998290937238472 -0.0026085923148180296 0.012998290937238472 -0.02331603989536882" free_energy=-70.7542688 pbc="T T T" -Sc 5.35084243 1.14390862 2.30246133 -1.64531865 -2.66156310 0.44239268 -Sc 3.62321179 3.30044393 1.14959847 -1.21812351 0.80930433 -0.00692006 -Sc 0.60386861 0.65100312 0.09854947 1.94511597 -1.20687869 2.28950672 -Sc 6.03868628 4.08773158 6.86415947 0.41410625 1.12555656 -1.02590506 -S 3.62321179 5.11716884 6.15803365 0.27657413 -1.43768428 1.58157053 -S 3.01934318 0.22714089 3.89183190 0.61747148 2.18846053 -1.35763389 -S 5.43481768 5.85902831 3.92482716 1.04015167 1.27300423 -1.03775046 -S 0.60386861 3.67887799 3.99038138 -0.72826937 -0.53382170 -0.28497744 -S 1.81160589 6.19203420 6.10875891 -0.92611034 -0.40226985 1.49505662 -S 1.81160589 4.37530929 2.31547649 -1.27077574 2.66828854 -1.52858896 -S 3.01934318 2.64944074 3.48135451 2.19921117 -2.58728102 -0.14575151 -S 0.60386861 1.86215308 5.66528627 -1.05269887 2.26109104 -2.53294186 -Li 0.60386861 6.70675286 3.02160231 0.48927993 -1.09095247 1.49152745 -Li 5.43481768 1.62000355 6.61778578 -0.29901229 -1.21707980 -0.28790126 -Li 0.00000000 5.45017472 0.44347265 0.19867526 -0.65786220 0.86237387 -Li 5.43481768 2.83115344 4.28602981 -0.04027707 1.46968790 0.04594262 -4 -Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.22272459 stress="-1.1183204060207443 0.2595644596426257 -0.02727383095140968 0.2595644596426257 -0.9526676269610438 0.0596898056796311 -0.02727383095140968 0.0596898056796311 -0.33142733552363174" free_energy=-8.23984376 pbc="T T T" -Li 3.31737565 0.40596666 3.42013911 -2.37298291 0.63018574 -0.54415093 -S 0.11304926 2.12799803 2.10279418 2.52677111 -3.74569532 9.87443768 -S 2.45821179 3.15296029 1.57986779 -4.04423250 -0.87323810 -2.87345055 -Sc 0.72491962 0.36245985 1.44983930 3.89044429 3.98874769 -6.45683619 -4 -Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66028944 stress="-0.4548384031631478 -2.1886763010242025e-05 -4.891470701954709e-08 -2.1886763010242025e-05 -0.17459140444224364 -3.128549583688945e-05 -4.891470701954709e-08 -3.128549583688945e-05 -0.4553452355432098" free_energy=-19.6772687 pbc="T T T" -Li 2.55952406 0.60545185 3.04437031 0.00028185 0.00277023 -0.00082159 -S 0.74739064 1.98466280 3.04435899 -0.00143965 -0.00025322 -0.00067107 -S 2.55949259 2.85263733 1.23177851 0.00051086 -0.00060440 0.00225271 -Sc 0.74714903 0.60663286 1.23213256 0.00064694 -0.00191261 -0.00076005 -4 -Lattice="3.62459811 -1.6e-07 -1.6e-07 0.0 3.62459811 -1.6e-07 0.0 0.0 3.62459811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66028944 stress="-0.4548384031631478 -2.1886763010242025e-05 -4.891470701954709e-08 -2.1886763010242025e-05 -0.17459140444224364 -3.128549583688945e-05 -4.891470701954709e-08 -3.128549583688945e-05 -0.4553452355432098" free_energy=-19.6772687 pbc="T T T" -Li 2.55952406 0.60545185 3.04437031 0.00028185 0.00277023 -0.00082159 -S 0.74739064 1.98466280 3.04435899 -0.00143965 -0.00025322 -0.00067107 -S 2.55949259 2.85263733 1.23177851 0.00051086 -0.00060440 0.00225271 -Sc 0.74714903 0.60663286 1.23213256 0.00064694 -0.00191261 -0.00076005 -4 -Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.02932583 stress="-0.7024464139652986 -0.12111682244689512 -0.09153653962742932 -0.12111682244689512 -0.6954814144795192 0.05358648531965896 -0.09153653962742932 0.05358648531965896 -0.3932953433656795" free_energy=-12.04822005 pbc="T T T" -Li 2.79857483 2.08982722 4.00128410 -3.29659455 1.11981232 1.08560903 -S 2.00442880 1.22251178 2.29128772 0.39081094 -1.68758245 0.13152003 -S 3.63912243 2.04677871 1.93908136 0.39555841 1.99043307 -11.84891711 -Sc 0.00000000 0.86749478 2.42919351 2.51022519 -1.42266294 10.63178805 -4 -Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.86956688 stress="-0.4288885894470793 0.01727813745414503 0.04607681939157154 0.01727813745414503 -0.3322619869550901 -0.051071718153734284 0.04607681939157154 -0.051071718153734284 -0.15263086225031502" free_energy=-20.89672294 pbc="T T T" -Li 2.09230810 2.22065084 4.42101802 -0.00136892 0.00401202 -0.00167128 -S 2.14403436 0.78932464 2.55248512 -0.00044125 -0.00342454 -0.00075012 -S 4.28108850 2.25316746 1.18700957 0.00056500 -0.00279435 0.00266293 -Sc -0.07530490 0.96346954 2.50033397 0.00124517 0.00220687 -0.00024153 -4 -Lattice="4.33888707 -0.15018684 0.82807508 0.0 2.89164927 -0.22384376 0.0 0.0 3.93673398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.86956688 stress="-0.4288885894470793 0.01727813745414503 0.04607681939157154 0.01727813745414503 -0.3322619869550901 -0.051071718153734284 0.04607681939157154 -0.051071718153734284 -0.15263086225031502" free_energy=-20.89672294 pbc="T T T" -Li 2.09230810 2.22065084 4.42101802 -0.00136892 0.00401202 -0.00167128 -S 2.14403436 0.78932464 2.55248512 -0.00044125 -0.00342454 -0.00075012 -S 4.28108850 2.25316746 1.18700957 0.00056500 -0.00279435 0.00266293 -Sc -0.07530490 0.96346954 2.50033397 0.00124517 0.00220687 -0.00024153 -4 -Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.24141564 stress="-0.2956157936217465 -0.07790289330752916 -0.10303045217797252 -0.07790289330752916 -0.452899976862526 0.15046937909980518 -0.10303045217797252 0.15046937909980518 -0.7065001424841664" free_energy=-9.26169321 pbc="T T T" -Li 2.09829365 0.63222516 -3.31317316 3.36557525 -1.98091605 16.69394874 -S 0.30397858 2.22653843 1.91507775 2.27877849 -1.31443077 -2.61337237 -S 2.29815034 -1.70626666 1.86816559 0.93893238 9.67950992 -1.36014789 -Sc 1.68935378 0.75171208 0.18531536 -6.58328612 -6.38416310 -12.72042847 -4 -Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46649583 stress="-0.11777986602736477 -0.028737627538847683 0.08236874999717884 -0.028737627538847683 -0.034404515953101594 0.025608493107029118 0.08236874999717884 0.025608493107029118 -0.3762556858425481" free_energy=-18.52605689 pbc="T T T" -Li 2.19004342 0.68879459 -2.10377951 -0.00058105 -0.00810182 0.00407381 -S 0.99190311 2.40933946 1.34953330 0.00818454 0.00088501 -0.00111594 -S 2.21481374 -1.46638149 1.35931277 -0.00206933 0.00351914 -0.00566179 -Sc 0.99301606 0.27245645 0.05031903 -0.00553415 0.00369766 0.00270392 -4 -Lattice="2.41336255 -3.50612026 -2.15483103 0.0 4.2564302 -2.15483103 0.0 0.0 4.77079604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46649583 stress="-0.11777986602736477 -0.028737627538847683 0.08236874999717884 -0.028737627538847683 -0.034404515953101594 0.025608493107029118 0.08236874999717884 0.025608493107029118 -0.3762556858425481" free_energy=-18.52605689 pbc="T T T" -Li 2.19004342 0.68879459 -2.10377951 -0.00058105 -0.00810182 0.00407381 -S 0.99190311 2.40933946 1.34953330 0.00818454 0.00088501 -0.00111594 -S 2.21481374 -1.46638149 1.35931277 -0.00206933 0.00351914 -0.00566179 -Sc 0.99301606 0.27245645 0.05031903 -0.00553415 0.00369766 0.00270392 -4 -Lattice="4.24754634 1.0862946 2.29329981 0.0 4.84116788 -0.39050112 0.0 0.0 4.36772304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.75629529 stress="-0.06889435792970473 0.0002833411211388961 -0.02453017817746951 0.0002833411211388961 -0.035949360071950445 -0.04169977742943233 -0.02453017817746951 -0.04169977742943233 -0.013977169538785472" free_energy=-16.75714576 pbc="T T T" -Sc 3.29681596 4.80163656 4.86916258 -1.58909650 4.33869683 0.86842317 -S 1.93119825 1.17899958 3.05740615 0.94347978 -2.81077274 0.17104598 -S 3.82279171 2.91413229 4.09163090 0.22026634 -1.70417369 -0.95551726 -Na 0.54830488 4.44975606 0.37360519 0.42535037 0.17624960 -0.08395189 -4 -Lattice="4.24754634 1.0862946 2.29329981 0.0 4.84116788 -0.39050112 0.0 0.0 4.36772304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.07344673 stress="-0.058381443840626546 -0.0021893031669932604 0.0014870023498472962 -0.0021893031669932604 0.031165732280544336 -0.006116828059260119 0.0014870023498472962 -0.006116828059260119 -0.03811154062996548" free_energy=-19.07516862 pbc="T T T" -Sc 3.22111717 5.42692872 4.63010084 0.00098733 0.00699996 -0.00209313 -S 2.12533185 0.24939676 2.83403303 0.00234559 -0.00301548 -0.00060851 -S 3.67154032 2.95527690 4.73938294 0.00160574 0.00035897 0.00329713 -Na 0.58112147 4.71292212 0.18828796 -0.00493866 -0.00434345 -0.00059548 -4 -Lattice="4.11542944 0.66487196 2.48125246 -0.60526371 4.72729129 -0.23058131 -0.09693238 0.213263 4.84501888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18843672 stress="1.3081466629774455e-05 -7.383324563863216e-06 3.419267219905248e-06 -7.383324563863216e-06 -4.0740764253199125e-06 -1.1947009931053915e-05 3.419267219905248e-06 -1.1947009931053915e-05 2.456414573091741e-06" free_energy=-19.1978352 pbc="T T T" -Sc 2.71793781 5.12518955 5.25998344 0.00006017 -0.00076616 -0.00006831 -S 1.37825514 4.83184865 2.81808234 -0.00062779 0.00057531 0.00010715 -S 3.01925058 2.76126370 5.37555082 0.00001125 -0.00046350 0.00010593 -Na 0.03888163 4.53987149 0.37587086 0.00055636 0.00065435 -0.00014477 -4 -Lattice="4.46359904 -2e-07 -2e-07 0.0 4.46359904 -2e-07 0.0 0.0 3.8649569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.79316552 stress="-0.2776227015645141 0.025005723850842 0.0002571490088241837 0.025005723850842 -0.13357988018395633 0.05944353656368121 0.0002571490088241837 0.05944353656368121 -0.03108608981270188" free_energy=-20.79316573 pbc="T T T" -Sc 4.28464679 3.78207137 1.46973206 -5.94848426 4.24751836 -2.06374316 -Li 2.34771758 1.30029249 1.81516788 -0.84084292 0.02267572 0.14788602 -S 1.83833027 3.48102797 1.55603145 7.43711982 0.87211036 -1.02176979 -S 0.00000000 1.78543962 2.31897421 -0.64779264 -5.14230443 2.93762693 -4 -Lattice="4.46359904 -2e-07 -2e-07 0.0 4.46359904 -2e-07 0.0 0.0 3.8649569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.12173879 stress="-0.042700760185752425 -1.0612063476191752e-05 -1.198244921987068e-07 -1.0612063476191752e-05 -0.016446900103212394 7.297417056405471e-05 -1.198244921987068e-07 7.297417056405471e-05 -0.031059438905775852" free_energy=-24.12173884 pbc="T T T" -Sc 4.34931122 4.12554362 0.82479673 0.00232997 -0.00063400 0.00056202 -Li 2.11783094 1.86610939 2.75442478 -0.00095901 -0.00364101 0.00437430 -S 2.11775273 3.22170477 0.82328010 -0.00249480 -0.00515029 -0.00229765 -S -0.11420020 1.13547367 2.75740391 0.00112383 0.00942530 -0.00263867 -4 -Lattice="4.58980693 -6.183e-05 -3.2e-07 -3.492e-05 4.45717873 0.00012675 2e-08 0.00019799 4.04126177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.32081228 stress="-1.6152339051782025e-06 -4.9495666688984316e-06 3.60135076563464e-08 -4.9495666688984316e-06 6.98886742861652e-07 -1.3496140013079888e-06 3.60135076563464e-08 -1.3496140013079888e-06 5.48307838596068e-06" free_energy=-24.32081236 pbc="T T T" -Sc 4.47244200 4.12330514 0.86107067 0.00002201 0.00009610 0.00061488 -Li 2.17748397 1.89691698 2.88259553 0.00018045 -0.00008624 -0.00096745 -S 2.17753048 3.24092077 0.86158431 0.00003420 -0.00013252 -0.00010122 -S 4.47247243 1.07299106 2.88155697 -0.00023667 0.00012265 0.00045380 -4 -Lattice="4.46901165 -1.3e-07 2.00973712 0.0 4.36296427 -1.9e-07 0.0 0.0 3.30665976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.91998756 stress="-0.10350976395922704 0.020183449109283123 0.02890138977117198 0.020183449109283123 -0.23795802792930135 -0.011768809771163027 0.02890138977117198 -0.011768809771163027 -0.10926270141964113" free_energy=-19.93290467 pbc="T T T" -Sc 1.15931319 1.49631098 1.94981970 -3.18100450 -2.26548392 0.45110806 -Li 2.80532620 3.48883937 2.04792763 -0.48406511 4.54249236 0.44582130 -S 3.35008438 1.72934185 1.79286014 1.50234074 -5.46058554 -0.27013363 -S 0.00000000 3.49037142 1.65333003 2.16272888 3.18357709 -0.62679573 -4 -Lattice="4.46901165 -1.3e-07 2.00973712 0.0 4.36296427 -1.9e-07 0.0 0.0 3.30665976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.1452016 stress="-0.008249876236116902 -8.086536672549105e-06 -0.031436653522537786 -8.086536672549105e-06 -0.2808600909338647 -1.2963795458224178e-05 -0.031436653522537786 -1.2963795458224178e-05 -0.1028283495659407" free_energy=-22.1593519 pbc="T T T" -Sc 0.82866738 1.46099166 1.61386690 0.00153315 -0.00230596 0.00179632 -Li 2.85323539 3.64131000 2.19483931 -0.00557505 0.00351647 -0.00415941 -S 3.21709915 1.46017297 2.07640615 0.00596901 -0.00069313 0.00442563 -S 0.41572181 3.64238899 1.55882516 -0.00192711 -0.00051739 -0.00206255 -4 -Lattice="4.30798844 -3.805e-05 2.88222433 1.105e-05 5.01034202 -4.912e-05 0.63581569 2.933e-05 3.58133829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.52744724 stress="-1.3916799003637042e-05 -3.6183214289479166e-06 4.612724904392763e-05 -3.6183214289479166e-06 2.7135522660598797e-06 3.562653409054164e-08 4.612724904392763e-05 3.562653409054164e-08 -3.951127433652789e-05" free_energy=-24.54971615 pbc="T T T" -Sc 0.88527977 1.67719386 1.58397645 0.00022077 -0.00000220 -0.00068342 -Li 3.03975345 4.18231582 3.02448548 -0.00020261 0.00000344 0.00035798 -S 3.03944636 1.67716721 3.02469333 -0.00009653 0.00000276 0.00087846 -S 0.88554822 4.18236176 1.58382930 0.00007838 -0.00000399 -0.00055301 -4 -Lattice="4.64563583 -2.68215946 -2.3e-07 0.0 5.36431837 -2.3e-07 0.0 0.0 3.69240475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.68788135 stress="-0.05483496469704572 0.03537398655318089 -0.04292966383797079 0.03537398655318089 -0.006884620619724374 -0.06514521506866318 -0.04292966383797079 -0.06514521506866318 -0.020064452259919034" free_energy=-17.69896231 pbc="T T T" -Sc 2.73264601 0.91680903 1.28380044 1.40100308 3.43687691 1.78945036 -S 3.71650866 2.68215897 2.95392341 -1.02817460 -1.82375415 0.12982678 -S 1.85825433 -0.53643195 -0.00000011 -0.92468704 -1.62173031 -2.46117533 -Na 0.46456340 2.68215932 2.58468354 0.55185857 0.00860755 0.54189819 -4 -Lattice="4.64563583 -2.68215946 -2.3e-07 0.0 5.36431837 -2.3e-07 0.0 0.0 3.69240475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61659359 stress="-0.03653865425321778 0.020422092898635814 -0.013643224814431146 0.020422092898635814 -0.013065700115850799 -0.02367269830155295 -0.013643224814431146 -0.02367269830155295 -0.053710202909484375" free_energy=-18.63151076 pbc="T T T" -Sc 2.91400374 1.34298560 0.98448234 -0.00515730 0.00319700 0.00443238 -S 3.63597666 2.59325237 2.83253502 -0.00039932 -0.00402747 0.00633257 -S 1.86523951 -0.47416138 0.06409120 0.00200078 0.00262260 -0.00473229 -Na 0.35675254 2.28261880 2.94129872 0.00355583 -0.00179213 -0.00603266 -4 -Lattice="5.49553017 -3.17388009 0.00011813 -0.2393897 5.93038222 -0.324187 -0.17977634 -0.31121952 4.02305833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.06772786 stress="1.527478286868284e-06 6.861290982083466e-08 -8.736864474411385e-08 6.861290982083466e-08 -1.0767040147787432e-06 -1.270958503303608e-07 -8.736864474411385e-08 -1.270958503303608e-07 2.8073621482219048e-06" free_energy=-19.08055518 pbc="T T T" -Sc 3.34380307 1.40984129 0.90602225 0.00006953 0.00000273 0.00032575 -S 3.91253371 2.39468790 3.08228262 0.00004203 0.00021126 0.00041098 -S 2.16427214 -0.63258230 3.80595548 0.00005809 0.00005296 0.00020397 -Na -0.03817210 1.89864575 3.00913094 -0.00016965 -0.00026694 -0.00094070 -4 -Lattice="3.92051081 -1.7e-07 -1.7e-07 0.0 3.92051081 -1.7e-07 0.0 0.0 4.98181641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.47056671 stress="-0.09727380561337923 0.010769111604802168 0.006651440547596337 0.010769111604802168 -0.23200522037601315 0.027808110505166097 0.006651440547596337 0.027808110505166097 -0.07991304756779535" free_energy=-17.50070342 pbc="T T T" -Sc 2.11892299 1.27286055 4.26310465 -1.05684676 -1.41573789 4.13256361 -Li 3.83166929 1.29701576 2.59797758 2.33289212 -0.23314572 -1.05520966 -S 2.45298861 2.82476518 2.69429975 0.53818931 1.76169536 -0.28961618 -S 1.96025541 0.78410223 1.99272669 -1.81423467 -0.11281175 -2.78773778 -4 -Lattice="3.92051081 -1.7e-07 -1.7e-07 0.0 3.92051081 -1.7e-07 0.0 0.0 4.98181641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.06064812 stress="-0.08184051548856554 0.01781689040983914 0.006709497130617474 0.01781689040983914 -0.22577929301538338 0.019458037394425073 0.006709497130617474 0.019458037394425073 0.007239313293816852" free_energy=-18.10178479 pbc="T T T" -Sc 1.99630125 1.48972349 4.54054838 0.00078241 -0.00019890 0.00620215 -Li 3.93667261 1.16319751 2.50038898 0.00716196 0.00325954 -0.00570541 -S 2.48173639 2.77322069 2.56774552 -0.00319101 -0.00003113 0.00556852 -S 1.94912605 0.75260203 1.93942574 -0.00475337 -0.00302951 -0.00606525 -4 -Lattice="4.42128525 0.34353508 -0.1034536 0.78409766 5.95082883 0.24741936 0.18124984 0.49081485 4.46620207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.24419026 stress="-7.462173548650499e-06 3.786118160288162e-06 8.948701294143863e-07 3.786118160288162e-06 -1.6692292006262185e-07 3.97290780389847e-07 8.948701294143863e-07 3.97290780389847e-07 -1.922496533785397e-05" free_energy=-20.30209498 pbc="T T T" -Sc 2.72570799 2.88306665 3.96588216 -0.00027167 -0.00036949 0.00050574 -Li 0.55076763 1.87122923 1.98209563 -0.00028765 0.00036653 -0.00080049 -S 2.82312515 4.76915866 2.77417381 0.00074454 0.00002201 0.00065881 -S 2.82263146 1.55741200 1.85064598 -0.00018522 -0.00001904 -0.00036406 -4 -Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.22650491 stress="-0.6712728178638518 0.042943525980079014 -0.026549040734822837 0.042943525980079014 -0.6987460996846923 0.0645166081554646 -0.026549040734822837 0.0645166081554646 -0.48477840667290306" free_energy=-7.2517177 pbc="T T T" -Sc 3.17631831 1.00474695 4.38318141 -7.83384357 -0.62473964 19.14780640 -Li 1.30274048 1.05192299 2.84236510 -1.77481194 -0.58506908 -3.29069977 -S 2.88621176 2.20990406 2.94945130 -10.22962938 5.24282818 -19.50060564 -S 1.01175808 2.62379165 4.26525435 19.83828490 -4.03301947 3.64349902 -4 -Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.82310993 stress="-0.25750607757214383 -2.7608778848559767e-05 0.025643308475869132 -2.7608778848559767e-05 -0.21741593857864888 -0.0001977340986549989 0.025643308475869132 -0.0001977340986549989 0.003630638329434298" free_energy=-20.86437963 pbc="T T T" -Sc 3.09725637 0.99971105 5.01632084 -0.00576380 0.00542746 0.00609986 -Li 1.12525306 0.98835413 2.43777239 0.00559802 -0.00516110 -0.00593974 -S 2.74532681 2.44495777 1.70277326 0.00621414 -0.00635280 -0.00303276 -S 1.40919241 2.45734266 5.28338568 -0.00604836 0.00608644 0.00287264 -4 -Lattice="3.37252694 -1.7e-07 -0.54549042 0.0 2.91532398 -1.3e-07 0.0 0.0 6.83601182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.82310993 stress="-0.25750607757214383 -2.7608778848559767e-05 0.025643308475869132 -2.7608778848559767e-05 -0.21741593857864888 -0.0001977340986549989 0.025643308475869132 -0.0001977340986549989 0.003630638329434298" free_energy=-20.86437963 pbc="T T T" -Sc 3.09725637 0.99971105 5.01632084 -0.00576380 0.00542746 0.00609986 -Li 1.12525306 0.98835413 2.43777239 0.00559802 -0.00516110 -0.00593974 -S 2.74532681 2.44495777 1.70277326 0.00621414 -0.00635280 -0.00303276 -S 1.40919241 2.45734266 5.28338568 -0.00604836 0.00608644 0.00287264 -4 -Lattice="3.03483074 -1.3e-07 -1.3e-07 0.0 3.03483074 -1.3e-07 0.0 0.0 4.97518547" Properties=species:S:1:pos:R:3:forces:R:3 energy=30.82570747 stress="-2.7231980606304456 0.18523728478936996 -0.05131416579337468 0.18523728478936996 -3.1632877469896985 0.008876360037571208 -0.05131416579337468 0.008876360037571208 -0.25869058867745026" free_energy=30.81515604 pbc="T T T" -Li 1.91737228 2.72708544 3.36825828 3.79733416 0.16947183 9.03297183 -S 0.30935741 1.01820740 1.96324121 -43.21424162 2.00252479 2.09134875 -S 1.73449845 1.29134990 1.89282406 40.80595720 5.24588591 -8.63005199 -Sc 1.21393230 2.73134771 1.99007437 -1.38904974 -7.41788254 -2.49426860 -16 -Lattice="3.72835369 -1.6e-07 -1.6e-07 0.0 11.05198236 -4.8e-07 0.0 0.0 8.47782511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.74775716 stress="-0.0336607177822077 -0.027252184992063017 0.011157657768763268 -0.027252184992063017 -0.16083796546184131 0.13262370331174916 0.011157657768763268 0.13262370331174916 -0.11517446118260073" free_energy=-44.89807972 pbc="T T T" -Sc 0.46157716 6.07224699 7.02638777 -1.01637779 -2.10808491 -1.46393276 -Sc 1.24278455 6.44698962 1.41297055 0.22121240 -0.12391400 -1.25354744 -Sc 3.10696140 8.28898664 2.82594118 0.18089418 2.86132401 -1.82749496 -Sc 3.10696140 0.92099836 4.94539778 0.12265731 1.42549134 1.44956371 -S 2.48556914 2.76299548 -0.00000023 -0.07933757 1.24646260 -0.04528869 -S 0.31069613 0.92099848 7.77133966 9.16188895 29.75703133 -23.46801942 -S 1.24278455 0.92099844 1.41297079 0.16131441 0.83528888 -2.24015622 -S 0.31069613 2.76299558 2.82594154 -0.37837240 0.74184330 -0.31397821 -S 0.93208842 4.60499265 4.94539771 0.04192748 1.71144008 0.52950955 -S 1.24278455 0.92099844 3.53242706 0.31562387 -1.40713514 1.40250737 -S 3.41765756 10.13098372 6.35836825 -0.17695025 -1.68348898 -0.32635453 -S 0.00000000 10.13098387 0.70648496 -0.63857537 -34.50496009 26.34848583 -Li 3.10696140 5.52599105 2.82594130 0.01384581 -1.90969123 2.20877522 -Li 1.24278455 7.36798822 4.23891218 0.03346098 -1.42550354 1.64992864 -Li 1.86417685 8.28898669 7.77133927 0.55674375 1.51895753 -0.13235925 -Li 0.00000000 0.00000000 0.00000000 -8.51995576 3.06493881 -2.51763884 -16 -Lattice="3.72835369 -1.6e-07 -1.6e-07 0.0 11.05198236 -4.8e-07 0.0 0.0 8.47782511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.74775716 stress="-0.0336607177822077 -0.027252184992063017 0.011157657768763268 -0.027252184992063017 -0.16083796546184131 0.13262370331174916 0.011157657768763268 0.13262370331174916 -0.11517446118260073" free_energy=-44.89807972 pbc="T T T" -Sc 0.46157716 6.07224699 7.02638777 -1.01637779 -2.10808491 -1.46393276 -Sc 1.24278455 6.44698962 1.41297055 0.22121240 -0.12391400 -1.25354744 -Sc 3.10696140 8.28898664 2.82594118 0.18089418 2.86132401 -1.82749496 -Sc 3.10696140 0.92099836 4.94539778 0.12265731 1.42549134 1.44956371 -S 2.48556914 2.76299548 -0.00000023 -0.07933757 1.24646260 -0.04528869 -S 0.31069613 0.92099848 7.77133966 9.16188895 29.75703133 -23.46801942 -S 1.24278455 0.92099844 1.41297079 0.16131441 0.83528888 -2.24015622 -S 0.31069613 2.76299558 2.82594154 -0.37837240 0.74184330 -0.31397821 -S 0.93208842 4.60499265 4.94539771 0.04192748 1.71144008 0.52950955 -S 1.24278455 0.92099844 3.53242706 0.31562387 -1.40713514 1.40250737 -S 3.41765756 10.13098372 6.35836825 -0.17695025 -1.68348898 -0.32635453 -S 0.00000000 10.13098387 0.70648496 -0.63857537 -34.50496009 26.34848583 -Li 3.10696140 5.52599105 2.82594130 0.01384581 -1.90969123 2.20877522 -Li 1.24278455 7.36798822 4.23891218 0.03346098 -1.42550354 1.64992864 -Li 1.86417685 8.28898669 7.77133927 0.55674375 1.51895753 -0.13235925 -Li 0.00000000 0.00000000 0.00000000 -8.51995576 3.06493881 -2.51763884 -4 -Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.09107022 stress="-0.45029453896272964 0.009959824218401178 -0.004957788209413372 0.009959824218401178 -0.41352020823970326 0.012265313221327467 -0.004957788209413372 0.012265313221327467 -0.14711186285586325" free_energy=-17.09893668 pbc="T T T" -Li 1.99029212 3.14194666 1.14098976 0.78304881 0.89263316 -0.58877298 -S 3.96371730 3.35292975 1.87399898 3.44592013 -2.16422212 2.19729289 -S 2.92815549 1.03624719 1.72769867 -5.03218440 1.76861313 1.72898294 -Sc 0.83151895 1.24727848 1.20379313 0.80321546 -0.49702417 -3.33750285 -4 -Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.36063614 stress="-0.1821999338401531 -1.8795056430772254e-07 3.064761360422418e-05 -1.8795056430772254e-07 -0.18221250714183435 4.448152536666949e-05 3.064761360422418e-05 4.448152536666949e-05 -0.20313500713641172" free_energy=-22.36374795 pbc="T T T" -Li 2.42859358 3.23391447 0.73420366 -0.00052774 0.00060276 0.00007667 -S 4.50754354 3.23396190 2.56046137 -0.00177880 0.00180109 0.00016198 -S 2.42823212 1.15514927 1.91759665 0.00105199 -0.00028277 -0.00074880 -Sc 0.34931463 1.15537649 0.73421886 0.00125455 -0.00212108 0.00051016 -4 -Lattice="4.15759476 -1.8e-07 -1.8e-07 0.0 4.15759476 -1.8e-07 0.0 0.0 3.00948259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.36063614 stress="-0.1821999338401531 -1.8795056430772254e-07 3.064761360422418e-05 -1.8795056430772254e-07 -0.18221250714183435 4.448152536666949e-05 3.064761360422418e-05 4.448152536666949e-05 -0.20313500713641172" free_energy=-22.36374795 pbc="T T T" -Li 2.42859358 3.23391447 0.73420366 -0.00052774 0.00060276 0.00007667 -S 4.50754354 3.23396190 2.56046137 -0.00177880 0.00180109 0.00016198 -S 2.42823212 1.15514927 1.91759665 0.00105199 -0.00028277 -0.00074880 -Sc 0.34931463 1.15537649 0.73421886 0.00125455 -0.00212108 0.00051016 -4 -Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.77964146 stress="-1.0445808759987618 -0.029603768032963176 -0.06678407814150523 -0.029603768032963176 -0.6653500462874812 -0.0893851593705642 -0.06678407814150523 -0.0893851593705642 -0.15609230249229714" free_energy=-12.78071927 pbc="T T T" -Li 1.79879171 2.27373541 0.62947069 0.86808145 -1.07824459 -0.66842178 -S 1.83857968 3.49543159 2.33408625 4.21875414 4.15009827 0.37383404 -S 0.10153949 1.31644022 1.57223245 0.19446008 -6.58328851 -7.95892724 -Sc 0.00000000 3.11431482 2.27207604 -5.28129567 3.51143483 8.25351498 -4 -Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.68182151 stress="-0.3722069484463171 0.01213994638137214 0.007755233573309673 0.01213994638137214 -0.15903360610316056 0.08996947885060538 0.007755233573309673 0.08996947885060538 -0.19870936957689003" free_energy=-20.68224404 pbc="T T T" -Li 1.87712914 2.03383304 1.26764429 0.00054785 0.00544311 0.00046068 -S 1.84609132 3.98639600 2.33735802 -0.00178522 0.00195193 -0.00260757 -S 0.12267245 1.24179994 0.44902228 0.00142263 -0.00080309 -0.00306560 -Sc -0.10698196 2.93789309 2.75384085 -0.00018526 -0.00659194 0.00521249 -4 -Lattice="3.70685422 -1.4e-07 0.50868236 0.0 3.89289352 -1.7e-07 0.0 0.0 3.78679319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.68182151 stress="-0.3722069484463171 0.01213994638137214 0.007755233573309673 0.01213994638137214 -0.15903360610316056 0.08996947885060538 0.007755233573309673 0.08996947885060538 -0.19870936957689003" free_energy=-20.68224404 pbc="T T T" -Li 1.87712914 2.03383304 1.26764429 0.00054785 0.00544311 0.00046068 -S 1.84609132 3.98639600 2.33735802 -0.00178522 0.00195193 -0.00260757 -S 0.12267245 1.24179994 0.44902228 0.00142263 -0.00080309 -0.00306560 -Sc -0.10698196 2.93789309 2.75384085 -0.00018526 -0.00659194 0.00521249 -4 -Lattice="3.57161168 -1.6e-07 -1.6e-07 0.0 3.15731259 -1.4e-07 0.0 0.0 4.09374108" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.78744262 stress="-1.571261083701865 0.07938280439174912 0.012636339594002394 0.07938280439174912 -1.635920361571163 0.30331213764519316 0.012636339594002394 0.30331213764519316 -0.5389619091301123" free_energy=4.76929238 pbc="T T T" -Li 2.75708060 0.35638289 0.10360811 -1.47844770 1.29377269 -3.16337154 -S 1.58640665 2.66598852 2.09713654 -16.60475365 -0.75814292 6.06658739 -S 3.52098608 1.37471553 2.31152364 8.12531860 -16.50779978 21.16996323 -Sc 3.21445051 2.84158147 1.63749669 9.95788274 15.97217001 -24.07317908 -4 -Lattice="3.58185892 1.12192007 1.76906796 0.0 3.75345414 1.76906796 0.0 0.0 4.14946013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.82529169 stress="-0.5605303593192964 -0.03223871431491057 -0.10303015070684024 -0.03223871431491057 -0.4757535380209188 -0.052994457026594506 -0.10303015070684024 -0.052994457026594506 -0.20611647346664366" free_energy=-13.85750985 pbc="T T T" -Li 1.78220616 2.66174834 5.10124578 1.59086684 1.44908699 -0.90593851 -S 0.32408377 1.95046514 2.10595406 -5.94629329 3.04503967 3.34503610 -S 3.40949564 1.42372675 2.44239154 5.52944841 4.75068521 0.72469583 -Sc 1.79092946 0.56096004 1.71442601 -1.17402196 -9.24481186 -3.16379342 -4 -Lattice="3.58185892 1.12192007 1.76906796 0.0 3.75345414 1.76906796 0.0 0.0 4.14946013" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68276225 stress="-0.13415528192058862 -0.06754760900577984 0.007127007198681002 -0.06754760900577984 -0.2458735173986631 0.12139686400047613 0.007127007198681002 0.12139686400047613 -0.2056363862964689" free_energy=-18.7380762 pbc="T T T" -Li 1.04499842 2.52768840 4.96235798 0.01817405 -0.00086648 0.00498994 -S 0.57357686 2.06499596 2.80823818 -0.01168143 0.00721111 0.00291470 -S 0.12301425 0.64667644 4.31040378 -0.00770010 0.00318331 0.00249045 -Sc 1.98326658 3.98907357 3.43247760 0.00120748 -0.00952794 -0.01039509 -4 -Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.98404853 stress="-0.2704008945865652 0.054053341926033935 -0.007660895178879396 0.054053341926033935 -0.13900825116820978 0.0068202165467523964 -0.007660895178879396 0.0068202165467523964 -0.3139981469388821" free_energy=-16.00679359 pbc="T T T" -Sc 2.17584717 1.72269711 0.03829699 -2.11504270 -0.33222937 -1.65106132 -Li 3.88409595 0.59605245 1.96037908 0.21170226 2.10008723 -0.02089845 -S 0.45170204 2.73859718 2.02895618 0.59494091 -3.35854458 -0.31133806 -S 2.35780278 1.96483574 2.12181351 1.30839953 1.59068672 1.98329784 -4 -Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14664287 stress="-0.32025807275467144 0.059850792269156544 0.012310959044047987 0.059850792269156544 -0.10850563669640587 -0.0068538860431734995 0.012310959044047987 -0.0068538860431734995 -0.01445832527404709" free_energy=-18.1897783 pbc="T T T" -Sc 1.66807355 1.58778888 -0.04553476 -0.00084160 -0.00449712 -0.00295572 -Li 3.47074310 0.37291913 2.07125450 -0.00144146 0.00197010 0.00018813 -S 0.89686664 2.79092805 1.96979525 0.00028419 0.00010737 -0.00672338 -S 2.83376461 2.27054647 2.15393082 0.00199887 0.00241965 0.00949097 -4 -Lattice="3.9296713 -1.7e-07 -1.7e-07 0.0 3.9296713 -1.7e-07 0.0 0.0 4.24362664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14664287 stress="-0.32025807275467144 0.059850792269156544 0.012310959044047987 0.059850792269156544 -0.10850563669640587 -0.0068538860431734995 0.012310959044047987 -0.0068538860431734995 -0.01445832527404709" free_energy=-18.1897783 pbc="T T T" -Sc 1.66807355 1.58778888 -0.04553476 -0.00084160 -0.00449712 -0.00295572 -Li 3.47074310 0.37291913 2.07125450 -0.00144146 0.00197010 0.00018813 -S 0.89686664 2.79092805 1.96979525 0.00028419 0.00010737 -0.00672338 -S 2.83376461 2.27054647 2.15393082 0.00199887 0.00241965 0.00949097 -4 -Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.3376274 stress="-0.11351608019919 0.021454230197689824 0.025849536712950146 0.021454230197689824 -0.12559668908383065 0.019361696549104957 0.025849536712950146 0.019361696549104957 0.03503215967037035" free_energy=-20.35387029 pbc="T T T" -Sc 0.24907071 2.00548909 3.64001679 -0.99216154 -0.90930876 0.50942804 -Li 3.00829604 0.07419184 1.61345102 -1.93963551 -0.33836750 -0.57645557 -S 0.68513942 3.86524417 2.27801055 -0.38069589 2.07115800 1.21008690 -S 2.07780489 2.07780497 2.07780509 3.31249294 -0.82348174 -1.14305937 -4 -Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.6137174 stress="-0.09455985374093907 -2.2041265327144138e-07 -1.842411730191189e-05 -2.2041265327144138e-07 -0.09499364796248562 -0.00010648246128745409 -1.842411730191189e-05 -0.00010648246128745409 0.048720563523779015" free_energy=-21.67615432 pbc="T T T" -Sc 0.46845221 2.00560460 3.67395273 -0.00211380 0.00341265 0.00181984 -Li 2.54141208 -0.07218737 1.30434179 0.00672110 -0.00139302 -0.00246679 -S 0.46501614 4.08400122 2.31668216 -0.00047334 -0.00616384 0.00769403 -S 2.54543064 2.00531163 2.31430673 -0.00413396 0.00414422 -0.00704709 -4 -Lattice="4.15560979 -1.8e-07 -1.8e-07 0.0 4.15560979 -1.8e-07 0.0 0.0 4.15560979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.6137174 stress="-0.09455985374093907 -2.2041265327144138e-07 -1.842411730191189e-05 -2.2041265327144138e-07 -0.09499364796248562 -0.00010648246128745409 -1.842411730191189e-05 -0.00010648246128745409 0.048720563523779015" free_energy=-21.67615432 pbc="T T T" -Sc 0.46845221 2.00560460 3.67395273 -0.00211380 0.00341265 0.00181984 -Li 2.54141208 -0.07218737 1.30434179 0.00672110 -0.00139302 -0.00246679 -S 0.46501614 4.08400122 2.31668216 -0.00047334 -0.00616384 0.00769403 -S 2.54543064 2.00531163 2.31430673 -0.00413396 0.00414422 -0.00704709 -16 -Lattice="4.64115411 -7.22092023 -4.40886532 0.0 8.58382202 -4.40886532 0.0 0.0 9.64987533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.62163551 stress="-0.08735282803597381 -0.08229461362016649 -0.007848964581520875 -0.08229461362016649 -0.14144546985515472 -0.06160922874452669 -0.007848964581520875 -0.06160922874452669 -0.11771631077466788" free_energy=-49.72305437 pbc="T T T" -Sc 1.84002295 -0.70609541 -1.29843206 39.96676150 49.61834682 12.01158063 -Sc 0.77352570 1.65778725 0.20803617 -0.05156988 0.02631532 3.73378552 -Sc 0.00000000 3.57659254 -1.83702723 0.70725299 -0.70062115 0.50202343 -Sc 1.54705135 -0.26101788 5.46972465 -1.49647037 -0.16851283 -0.07795267 -S 0.00000000 4.29191101 1.01219242 0.48289448 -0.07987828 -2.65711783 -S 4.25439128 -5.18853987 -1.55964571 -0.29744193 -1.03803401 -0.80086604 -S 0.77352570 2.37310581 5.46972461 0.95139064 -2.38541797 1.34488766 -S 3.86762841 -2.44084096 1.72632485 -1.36385469 1.36839140 0.17522462 -S 2.32057706 -2.89514164 -0.15936926 2.15910985 -1.68070030 0.73247100 -S 1.16028853 -1.80523006 7.74350275 -27.47208678 -46.35248380 -32.56219868 -S 0.77352570 -1.20348673 0.06934534 -12.20139024 -1.30598232 18.48143238 -S 4.25439128 1.24932665 -7.27876354 -0.70620745 1.17467551 1.23383141 -Li 4.25439128 -0.89662886 -5.37239087 0.23520423 -0.01331393 -0.19279078 -Li 1.54705135 4.03089313 3.26529199 -0.02161336 -0.26720487 -0.06345904 -Li 0.00000000 0.71531847 7.67415731 -1.67404238 0.11021669 -1.58021776 -Li 3.09410276 1.62391967 -4.63757996 0.78206339 1.69420372 -0.28063385 -16 -Lattice="4.64115411 -7.22092023 -4.40886532 0.0 8.58382202 -4.40886532 0.0 0.0 9.64987533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.62163551 stress="-0.08735282803597381 -0.08229461362016649 -0.007848964581520875 -0.08229461362016649 -0.14144546985515472 -0.06160922874452669 -0.007848964581520875 -0.06160922874452669 -0.11771631077466788" free_energy=-49.72305437 pbc="T T T" -Sc 1.84002295 -0.70609541 -1.29843206 39.96676150 49.61834682 12.01158063 -Sc 0.77352570 1.65778725 0.20803617 -0.05156988 0.02631532 3.73378552 -Sc 0.00000000 3.57659254 -1.83702723 0.70725299 -0.70062115 0.50202343 -Sc 1.54705135 -0.26101788 5.46972465 -1.49647037 -0.16851283 -0.07795267 -S 0.00000000 4.29191101 1.01219242 0.48289448 -0.07987828 -2.65711783 -S 4.25439128 -5.18853987 -1.55964571 -0.29744193 -1.03803401 -0.80086604 -S 0.77352570 2.37310581 5.46972461 0.95139064 -2.38541797 1.34488766 -S 3.86762841 -2.44084096 1.72632485 -1.36385469 1.36839140 0.17522462 -S 2.32057706 -2.89514164 -0.15936926 2.15910985 -1.68070030 0.73247100 -S 1.16028853 -1.80523006 7.74350275 -27.47208678 -46.35248380 -32.56219868 -S 0.77352570 -1.20348673 0.06934534 -12.20139024 -1.30598232 18.48143238 -S 4.25439128 1.24932665 -7.27876354 -0.70620745 1.17467551 1.23383141 -Li 4.25439128 -0.89662886 -5.37239087 0.23520423 -0.01331393 -0.19279078 -Li 1.54705135 4.03089313 3.26529199 -0.02161336 -0.26720487 -0.06345904 -Li 0.00000000 0.71531847 7.67415731 -1.67404238 0.11021669 -1.58021776 -Li 3.09410276 1.62391967 -4.63757996 0.78206339 1.69420372 -0.28063385 -16 -Lattice="6.19964252 1.91066924 2.98048036 0.0 6.48738964 2.98048036 0.0 0.0 7.13929181" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.43181576 stress="-0.10988732581935327 0.03374961041623508 0.020212797009751503 0.03374961041623508 -0.1604742511294545 0.035923274976551206 0.020212797009751503 0.035923274976551206 -0.12300110776900434" free_energy=-73.50651025 pbc="T T T" -Sc 4.04997624 2.45905656 8.30166322 0.58517789 -0.95962085 3.29310826 -Sc 5.16636875 2.13284014 3.92198897 -2.17817461 -1.29174655 5.91458934 -Sc 5.68300566 6.61698904 4.96746728 -1.02599343 -1.02458605 -1.49776974 -Sc 2.06654749 4.42120034 7.49163487 0.29094288 0.93447672 -1.45010210 -Li 0.51663686 0.15922243 4.41296022 0.22203837 1.01804789 -1.14430009 -Li 5.16636875 3.75468755 5.85699098 -0.79696472 0.85043340 1.07052162 -Li 1.03327377 2.48090807 1.49024018 0.08129982 -1.97483698 0.02006379 -Li 3.61645812 6.52071506 6.60211107 -1.34156468 -0.39948697 -0.27891101 -S 1.54991063 3.72136213 5.21006521 -0.23013396 -0.42631515 0.06379115 -S 4.13309503 5.05809010 8.48512835 -0.50145884 -0.69641936 -1.56099191 -S 5.68300566 6.61698904 7.34723119 2.12076676 -3.88728264 0.64317463 -S 3.09982126 6.36149263 3.97397380 1.39960210 2.10883363 2.51604862 -S 3.09982126 2.57718203 6.39994714 -1.01892328 -1.09167770 -5.10767429 -S 1.54991063 5.88382532 9.17826353 0.23762469 0.55572521 -0.43966385 -S 0.00000000 1.08123163 6.44615655 3.45378837 0.97657886 -3.20394356 -S 4.64973189 4.13608097 3.47722710 -1.29802737 5.30787655 1.16205914 -16 -Lattice="6.19964252 1.91066924 2.98048036 0.0 6.48738964 2.98048036 0.0 0.0 7.13929181" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.56910342 stress="-0.060225385196183735 0.01214793586881929 -0.004645468379312404 0.01214793586881929 -0.06496666143962747 -0.0073207143879951446 -0.004645468379312404 -0.0073207143879951446 -0.030481139966712967" free_energy=-85.74257253 pbc="T T T" -Sc 4.13119658 2.28445273 7.89308273 0.05287625 0.02379044 -0.01993585 -Sc 5.87754840 1.91854053 4.96278494 0.01708729 0.01921948 -0.06941098 -Sc 5.43645307 6.58116348 11.47720691 0.02228445 0.04247908 0.09886849 -Sc 1.67348575 4.30882371 6.73165237 -0.00790706 0.07807373 0.00043718 -Li 0.98545767 1.43930535 4.65633781 0.03465313 -0.00336158 -0.05494833 -Li 4.29752437 4.51929830 5.98620222 0.01896808 -0.02626987 0.01107533 -Li 1.70430591 1.86504683 8.36856669 -0.01792040 0.02436318 -0.02440616 -Li 3.32039698 6.73551874 7.64453573 0.02625819 -0.00636025 0.12834486 -S 1.11810559 3.77697878 4.42015452 -0.01335456 -0.02964194 0.00968639 -S 3.56702192 4.45329506 8.43940229 -0.05566449 -0.07744373 -0.04321363 -S 5.43701439 6.32519039 6.80938207 0.00236861 -0.04224384 0.09298831 -S 2.92836773 6.78326074 5.15824121 -0.04612006 -0.03154682 -0.04149486 -S 3.32691156 2.39409176 5.60269386 0.00347405 -0.01854158 -0.03418041 -S 1.53976461 5.72813824 8.86359409 -0.03462496 -0.00531754 -0.00556302 -S 6.04940782 2.45821338 9.44015793 -0.01143273 0.03245679 -0.04292608 -S 5.87061218 4.32122455 4.36811854 0.00905422 0.02034445 -0.00532123 +Lattice="5.25849617 -3.03599459 -2.7e-07 0.0 6.07198857 -2.7e-07 0.0 0.0 4.58546556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.86289978027344 pbc="T T T" +Li 3.31617096 -0.53230675 0.91340497 0.63006002 -0.02488048 -0.40313819 +Li 1.27596216 1.73887182 2.72604122 -0.35163331 -0.02793983 0.29691553 +Li 4.48403574 -0.62406482 3.51119209 0.32626045 -0.71931738 0.04467371 +S 4.45684379 -2.44346476 1.12363068 -0.39025092 -0.43163782 0.63883257 +S 0.85194001 3.91507008 3.41116547 -1.08354020 0.08541948 0.10732257 +S 2.94087309 3.20078157 3.49515442 -0.47490406 -1.68898976 -0.19256210 +S 5.07219265 -2.64894966 3.46370616 1.89639723 0.80552256 -0.38940924 +S 2.51101096 -0.03683954 2.97067386 0.07383990 0.34824765 0.00106505 +S 5.21064207 -0.06898246 0.96223126 0.76573014 0.78430796 0.38303971 +Sc 4.13494705 1.54329821 2.27488196 0.29937711 0.86915720 0.25941324 +Sc 1.18580109 -0.34691852 0.59975378 -1.02694345 1.08571529 -0.65854549 +Sc 2.18689581 3.33602502 1.17205037 -0.66439444 -1.08560503 -0.08760733 +16 +Lattice="6.3986164 -2.7e-07 0.16639626 0.0 7.38852881 -3.2e-07 0.0 0.0 6.81125665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.61814880371094 pbc="T T T" +Sc 1.62854564 2.40027124 6.46189218 0.82026851 -0.60049582 1.61335802 +Sc 5.86539839 4.30997487 5.82857690 2.41601825 -2.32510400 -0.49877304 +Sc 3.19930820 -0.00000014 5.75924532 -2.82857680 2.32641315 -2.68443584 +Sc 5.33218031 6.15710709 3.54429161 -0.91451269 -2.49836469 1.24940264 +S 3.19930820 -0.00000014 2.92122176 1.53916991 0.37000054 1.96737313 +S 1.59965410 2.46284284 2.31201782 1.38332260 0.46668360 -0.63582671 +S 1.06643609 4.92568585 3.43336082 1.15741372 0.74804670 1.42346108 +S 1.59965410 -0.00000007 0.60920376 -0.43913579 -0.71630114 -1.61913943 +S 4.79896230 6.15710711 6.36844888 2.08866191 -0.18377259 1.28532183 +S 5.33218031 0.61571048 2.40908238 -1.42262781 1.79765022 -0.32123709 +S 5.86539839 2.46284266 0.72013450 -1.92246354 1.41686976 -2.06542182 +S 5.33218031 3.69426418 3.54429171 -2.25495887 -0.78229010 0.55020368 +Li 3.73252621 4.30997496 1.23227376 0.00970988 -0.25712773 0.89903134 +Li 0.53321801 -0.00000002 5.12230884 -0.14655194 -0.06894429 0.41262740 +Li 4.79896230 1.84713200 5.23323960 0.74164331 0.56701404 -0.75047815 +Li 2.66609019 4.92568579 5.74537875 -0.22738105 -0.26027700 -0.82546759 +16 +Lattice="6.3986164 -2.7e-07 0.16639626 0.0 7.38852881 -3.2e-07 0.0 0.0 6.81125665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.61814880371094 pbc="T T T" +Sc 1.62854564 2.40027124 6.46189218 0.82026851 -0.60049582 1.61335802 +Sc 5.86539839 4.30997487 5.82857690 2.41601825 -2.32510400 -0.49877304 +Sc 3.19930820 -0.00000014 5.75924532 -2.82857680 2.32641315 -2.68443584 +Sc 5.33218031 6.15710709 3.54429161 -0.91451269 -2.49836469 1.24940264 +S 3.19930820 -0.00000014 2.92122176 1.53916991 0.37000054 1.96737313 +S 1.59965410 2.46284284 2.31201782 1.38332260 0.46668360 -0.63582671 +S 1.06643609 4.92568585 3.43336082 1.15741372 0.74804670 1.42346108 +S 1.59965410 -0.00000007 0.60920376 -0.43913579 -0.71630114 -1.61913943 +S 4.79896230 6.15710711 6.36844888 2.08866191 -0.18377259 1.28532183 +S 5.33218031 0.61571048 2.40908238 -1.42262781 1.79765022 -0.32123709 +S 5.86539839 2.46284266 0.72013450 -1.92246354 1.41686976 -2.06542182 +S 5.33218031 3.69426418 3.54429171 -2.25495887 -0.78229010 0.55020368 +Li 3.73252621 4.30997496 1.23227376 0.00970988 -0.25712773 0.89903134 +Li 0.53321801 -0.00000002 5.12230884 -0.14655194 -0.06894429 0.41262740 +Li 4.79896230 1.84713200 5.23323960 0.74164331 0.56701404 -0.75047815 +Li 2.66609019 4.92568579 5.74537875 -0.22738105 -0.26027700 -0.82546759 +16 +Lattice="6.9313921 6.8386288 4.95458945 0.0 7.09802074 -2.33319732 0.0 0.0 7.15360909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.987709045410156 pbc="T T T" +Sc 2.20230463 2.87381147 4.17697369 -32.29333878 15.08275318 -7.99876499 +Sc 0.00000000 4.73201385 5.00201014 2.28996134 -2.04476118 2.11178684 +Sc 1.15523204 4.68878186 2.04370260 0.51320088 -1.79443026 -2.45489907 +Sc 5.19854408 6.90347678 4.92104503 -0.91994250 2.61764383 -0.37141645 +S 1.15523204 2.91427667 6.79994062 -1.52171659 1.86635566 -0.52270031 +S 2.88808006 7.58144254 4.68188601 -0.66875815 -0.48906642 -0.25172415 +S 4.62092809 9.29109974 5.32439931 0.19813615 -0.28956616 0.17828749 +S 2.88808006 2.84942869 2.06441229 0.80341691 1.38770843 -2.94635391 +S 3.46569605 9.33433166 2.32136591 31.67884254 -15.01606750 12.24625778 +S 5.19854408 5.12897160 6.69661257 -0.73552239 0.74268705 0.38536501 +S 4.04331204 6.94670878 7.28321842 0.76730806 -1.61376512 0.19805540 +S 5.19854408 7.49497849 9.49568468 1.62018156 -1.19678211 0.12416939 +Li 0.57761599 7.07640475 3.04319097 0.38173831 1.84357011 0.12050468 +Li 0.00000000 0.00000000 2.38453634 0.15633509 0.03462833 0.57255030 +Li 4.62092809 4.55908589 3.89919372 -1.66419232 -1.08880210 -1.13997781 +Li 5.77616006 9.24786768 7.73129862 -0.60564101 -0.04210529 -0.25114051 +16 +Lattice="5.46849334 -3.15723653 -2.8e-07 0.0 6.31447242 -2.8e-07 0.0 0.0 10.96795036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.52793884277344 pbc="T T T" +Sc 4.47689117 0.38465337 7.03352048 1.10449851 0.67670739 -1.04208767 +Sc 0.91141557 5.26206031 5.48397488 -0.33987641 0.16107222 2.02294278 +Sc 3.18995443 -1.31551528 9.13995841 -2.07102919 -1.08156955 4.87516308 +Sc 0.00000000 4.73585432 2.74198738 0.76095521 2.54917717 -4.47324085 +S 2.27853891 4.47275117 0.91399545 -0.65754032 -0.20997539 -0.02568120 +S 3.18995443 1.84172093 1.82799144 -0.64935881 0.93402553 0.44161463 +S 0.00000000 0.00000000 0.91399583 0.73021930 0.71562904 -2.29798555 +S 1.36712334 0.26310296 10.05395442 -0.65166634 -1.24093997 1.33185863 +S 0.00000000 2.63103020 9.13995848 -0.49662250 1.46907842 -0.86950278 +S 2.27853891 -0.26310314 7.31196678 -1.73038912 0.55338317 -1.67922664 +S 4.55707777 0.52620578 4.56997898 -1.02040696 -1.41571939 2.57714605 +S 4.55707777 -0.52620631 2.74198726 -0.50201160 -2.73007178 0.40634644 +Li 1.82283110 0.52620594 3.65598325 1.29153705 1.59324551 -1.53638494 +Li 4.55707777 2.10482388 9.13995815 0.61501426 0.02134165 1.69515324 +Li 5.01278558 -2.36792748 7.31196666 1.00488174 -0.40040120 -0.11773288 +Li 2.27853891 3.94654510 3.65598307 2.61179495 -1.59498310 -1.30838144 +16 +Lattice="6.18700255 -3.42570202 0.45688768 -0.26078519 6.48828491 -0.30839716 0.57666155 -0.49022626 11.19899115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.3297348022461 pbc="T T T" +Sc 4.85781838 -0.32590974 7.28061839 -0.53213096 -0.33155534 0.40165618 +Sc 1.16397824 4.68255971 5.36261097 0.90283132 0.29610112 -0.13601330 +Sc 3.38101762 -1.38773703 10.22153172 -0.01948088 -0.03632123 -0.18242858 +Sc -0.21665733 4.63150871 2.05537118 -0.07582144 -0.03829217 0.24644387 +S 1.81920866 4.41310714 0.62873095 0.02763361 -0.10389611 0.14650857 +S 3.68509029 1.81660836 2.22789063 -0.21131262 -0.38070333 -0.11042093 +S -0.34312156 0.25980277 0.73659202 0.73854101 0.21842611 -0.38842887 +S 1.72242294 0.34156415 10.47360283 -0.36966291 0.29572913 0.45951521 +S -0.47615998 2.62406748 9.02762793 0.31135434 0.00983407 0.00632248 +S 2.67655087 -1.41688379 7.71335933 -0.15577105 -0.03565854 -0.08297329 +S 5.30259436 0.36890147 5.02144426 -0.73513764 0.74016809 0.23865330 +S 5.70713841 -1.15270289 3.26588389 0.30179968 -0.47724098 -0.41138104 +Li 2.55639491 0.19885915 3.26797746 0.02472872 -0.06986211 -0.11427835 +Li 5.95707523 1.33833948 10.41038558 -0.09727225 -0.21005906 -0.11447326 +Li 7.05643160 -2.83224760 8.75498089 0.00435643 0.00768335 -0.09413770 +Li 3.56603825 4.10249163 2.14769016 -0.11465528 0.11564711 0.13543585 +16 +Lattice="6.18700255 -3.42570202 0.45688768 -0.26078519 6.48828491 -0.30839716 0.57666155 -0.49022626 11.19899115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.3297348022461 pbc="T T T" +Sc 4.85781838 -0.32590974 7.28061839 -0.53213096 -0.33155534 0.40165618 +Sc 1.16397824 4.68255971 5.36261097 0.90283132 0.29610112 -0.13601330 +Sc 3.38101762 -1.38773703 10.22153172 -0.01948088 -0.03632123 -0.18242858 +Sc -0.21665733 4.63150871 2.05537118 -0.07582144 -0.03829217 0.24644387 +S 1.81920866 4.41310714 0.62873095 0.02763361 -0.10389611 0.14650857 +S 3.68509029 1.81660836 2.22789063 -0.21131262 -0.38070333 -0.11042093 +S -0.34312156 0.25980277 0.73659202 0.73854101 0.21842611 -0.38842887 +S 1.72242294 0.34156415 10.47360283 -0.36966291 0.29572913 0.45951521 +S -0.47615998 2.62406748 9.02762793 0.31135434 0.00983407 0.00632248 +S 2.67655087 -1.41688379 7.71335933 -0.15577105 -0.03565854 -0.08297329 +S 5.30259436 0.36890147 5.02144426 -0.73513764 0.74016809 0.23865330 +S 5.70713841 -1.15270289 3.26588389 0.30179968 -0.47724098 -0.41138104 +Li 2.55639491 0.19885915 3.26797746 0.02472872 -0.06986211 -0.11427835 +Li 5.95707523 1.33833948 10.41038558 -0.09727225 -0.21005906 -0.11447326 +Li 7.05643160 -2.83224760 8.75498089 0.00435643 0.00768335 -0.09413770 +Li 3.56603825 4.10249163 2.14769016 -0.11465528 0.11564711 0.13543585 +16 +Lattice="6.33034595 -3.65482743 -3.2e-07 0.0 7.30965412 -3.2e-07 0.0 0.0 7.79912542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.98462677001953 pbc="T T T" +Sc 0.19925422 2.15613517 4.61420278 2.52582550 -0.96098131 1.29686749 +Sc 4.74775946 0.91370649 4.54948940 0.30378801 0.48525718 1.76989567 +Sc 4.22023065 -1.21827592 6.49927089 -1.12187850 -0.04177010 0.72775251 +Sc 5.80281714 3.35025781 3.24963503 3.09334564 -0.56196356 -0.99527991 +S 1.05505768 1.21827561 1.94978122 -1.23187959 0.74838495 1.46385431 +S 0.00000000 6.09137841 0.64992683 0.15503198 0.83036733 0.50802135 +S 2.11011530 -0.00000009 -0.00000016 -0.31146353 -1.11904681 0.23384199 +S 2.11011530 4.87310261 7.14919795 0.33812693 -2.01143694 0.03905964 +S 2.11011530 3.04568908 0.64992680 -0.39492345 2.69604707 -0.70939159 +S 4.22023065 1.82741325 2.59970805 -1.00479114 0.61585027 -0.09990001 +S 3.69270178 1.52284440 6.49927081 -0.04219437 1.29327488 -1.51527309 +S 4.22023065 -0.00000028 0.64992677 0.38484389 -1.81568134 1.65987694 +Li 4.22023065 3.65482678 5.19941649 -1.47665942 -0.60516274 1.26062810 +Li 0.00000000 3.65482706 2.59970829 1.06428576 0.91928566 -2.95367336 +Li 4.22023065 -1.21827592 3.24963535 -1.82768178 -0.58341676 -0.98799622 +Li 4.74775946 -2.74112057 1.29985402 -0.45377496 0.11099251 -1.69828403 +16 +Lattice="6.33034595 -3.65482743 -3.2e-07 0.0 7.30965412 -3.2e-07 0.0 0.0 7.79912542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.98462677001953 pbc="T T T" +Sc 0.19925422 2.15613517 4.61420278 2.52582550 -0.96098131 1.29686749 +Sc 4.74775946 0.91370649 4.54948940 0.30378801 0.48525718 1.76989567 +Sc 4.22023065 -1.21827592 6.49927089 -1.12187850 -0.04177010 0.72775251 +Sc 5.80281714 3.35025781 3.24963503 3.09334564 -0.56196356 -0.99527991 +S 1.05505768 1.21827561 1.94978122 -1.23187959 0.74838495 1.46385431 +S 0.00000000 6.09137841 0.64992683 0.15503198 0.83036733 0.50802135 +S 2.11011530 -0.00000009 -0.00000016 -0.31146353 -1.11904681 0.23384199 +S 2.11011530 4.87310261 7.14919795 0.33812693 -2.01143694 0.03905964 +S 2.11011530 3.04568908 0.64992680 -0.39492345 2.69604707 -0.70939159 +S 4.22023065 1.82741325 2.59970805 -1.00479114 0.61585027 -0.09990001 +S 3.69270178 1.52284440 6.49927081 -0.04219437 1.29327488 -1.51527309 +S 4.22023065 -0.00000028 0.64992677 0.38484389 -1.81568134 1.65987694 +Li 4.22023065 3.65482678 5.19941649 -1.47665942 -0.60516274 1.26062810 +Li 0.00000000 3.65482706 2.59970829 1.06428576 0.91928566 -2.95367336 +Li 4.22023065 -1.21827592 3.24963535 -1.82768178 -0.58341676 -0.98799622 +Li 4.74775946 -2.74112057 1.29985402 -0.45377496 0.11099251 -1.69828403 12 -Lattice="5.25849617 -3.03599459 -2.7e-07 0.0 6.07198857 -2.7e-07 0.0 0.0 4.58546556" Properties=species:S:1:pos:R:3:forces:R:3 energy=41.11951588 stress="-1.772390608023033 -0.3132499665045668 -0.2232215630330586 -0.3132499665045668 -1.4478984352934083 0.03427310479825971 -0.2232215630330586 0.03427310479825971 -0.666738259784748" free_energy=41.06872971 pbc="T T T" -Li 2.68915471 -0.95919313 1.15634667 3.41669784 0.47933477 -4.42342701 -Li 1.81029410 1.64546198 2.21676374 0.07207830 -6.56374056 0.01508291 -Li 4.20613763 -0.02933718 2.61617822 -2.55324857 -3.42679198 3.82413721 -S 4.73264655 2.73239513 1.83418647 -8.93082585 21.32220143 -16.44557308 -S 1.05169923 4.25039206 2.75127952 -9.96098394 -24.88212251 37.04483207 -S 3.15509770 3.64319332 2.75127957 26.81429042 17.07770449 25.20684845 -S 0.00000000 1.21439771 2.75127937 -1.37974719 2.92547976 9.07120743 -S 2.10339847 0.00000012 2.75127991 31.87969485 14.88166016 27.75893492 -S 0.52584962 2.73239489 1.83418634 -31.26420770 -4.54237185 -11.73430250 -Sc 3.68094732 1.51799735 2.29273348 -14.71898296 -19.25184756 7.37369623 -Sc 1.05169923 -0.60719880 1.83418677 -4.85086069 14.69503772 -48.65175329 -Sc 2.10339847 3.03599441 1.83418639 11.47609548 -12.71454387 -29.03968333 +Lattice="5.49568067 0.21787337 0.22705329 0.0 5.49999771 0.22705329 0.0 0.0 5.50468237" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.775327682495117 pbc="T T T" +Li 3.23907967 1.99282734 1.25448721 1.67584145 0.81875998 -4.61918545 +Li 1.66453814 4.19398959 2.88505647 1.17998612 -6.70882273 -1.72623372 +Li 3.87638490 4.67638707 3.24313201 5.22067165 -4.81339693 5.10525084 +S 0.00000000 1.64999931 3.37092541 0.30494419 3.13106012 6.15182638 +S 2.19827227 1.18714889 3.43904140 5.59995890 6.07609367 19.02718544 +S 0.00000000 0.00000000 2.20187295 -10.21082878 -2.18891001 -18.80349541 +S 0.00000000 3.29999863 2.33810492 -2.59748268 2.76232076 -2.23775673 +S 3.29740840 2.88072288 3.00209980 1.75656903 10.56702709 2.43372488 +S 3.84697647 1.25251090 2.95668915 9.02099133 -0.67508078 3.39097548 +Sc 2.74784033 0.10893669 2.31539959 -4.70650339 -7.10643530 -16.71620178 +Sc 1.64870420 2.26536109 2.36081025 -7.53596401 6.76356316 -12.08102417 +Sc 1.09913613 0.04357467 3.34822008 0.29181302 -8.62618065 20.07492447 12 -Lattice="5.25849617 -3.03599459 -2.7e-07 0.0 6.07198857 -2.7e-07 0.0 0.0 4.58546556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.87706437 stress="-0.38008844248765117 0.00397100575392443 0.0168893944329861 0.00397100575392443 -0.2976594831235725 0.032102811283263984 0.0168893944329861 0.032102811283263984 -0.265593967447562" free_energy=-54.95726204 pbc="T T T" -Li 3.31617096 -0.53230675 0.91340497 0.00612047 -0.00972063 -0.02674413 -Li 1.27596216 1.73887182 2.72604122 0.02463147 -0.06518570 0.13195026 -Li 4.48403574 -0.62406482 3.51119209 0.02512556 0.00202342 -0.00918485 -S 4.45684379 -2.44346476 1.12363068 0.01000096 -0.00507148 0.00977006 -S 0.85194001 3.91507008 3.41116547 -0.01134137 -0.01023811 -0.01959728 -S 2.94087309 3.20078157 3.49515442 -0.03008475 0.01536405 0.01562874 -S 5.07219265 -2.64894966 3.46370616 0.06877535 0.03784307 -0.03597933 -S 2.51101096 -0.03683954 2.97067386 -0.05066351 0.05435474 -0.05343959 -S 5.21064207 -0.06898246 0.96223126 -0.03480430 0.02256402 -0.04203152 -Sc 4.13494705 1.54329821 2.27488196 -0.00257750 -0.02293235 0.00546089 -Sc 1.18580109 -0.34691852 0.59975378 0.00996216 -0.01524006 -0.02371373 -Sc 2.18689581 3.33602502 1.17205037 -0.01514456 -0.00376097 0.04788047 -16 -Lattice="6.3986164 -2.7e-07 0.16639626 0.0 7.38852881 -3.2e-07 0.0 0.0 6.81125665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.26658864 stress="-0.0651732534693094 0.02224627885420209 -0.013370596288755933 0.02224627885420209 -0.09753552238327606 0.011948595742485073 -0.013370596288755933 0.011948595742485073 0.0043045053650554435" free_energy=-77.35757365 pbc="T T T" -Sc 1.62854564 2.40027124 6.46189218 0.38070763 -0.68911736 2.23982224 -Sc 5.86539839 4.30997487 5.82857690 2.05862152 -2.74930608 -0.81244058 -Sc 3.19930820 -0.00000014 5.75924532 -3.59300747 3.19902227 -2.61230321 -Sc 5.33218031 6.15710709 3.54429161 -0.62131196 -2.71848012 1.20017712 -S 3.19930820 -0.00000014 2.92122176 0.87206634 -0.62967821 1.74264570 -S 1.59965410 2.46284284 2.31201782 1.15172287 0.54375350 -1.08158710 -S 1.06643609 4.92568585 3.43336082 1.28182466 1.24554798 1.79474297 -S 1.59965410 -0.00000007 0.60920376 -0.50613379 -0.40198830 -1.19325560 -S 4.79896230 6.15710711 6.36844888 2.55306337 -0.30221927 1.76906327 -S 5.33218031 0.61571048 2.40908238 -0.83440842 2.12586624 -0.24495583 -S 5.86539839 2.46284266 0.72013450 -0.94003493 1.48865174 -2.67542923 -S 5.33218031 3.69426418 3.54429171 -1.87327860 -0.90106437 0.38074600 -Li 3.73252621 4.30997496 1.23227376 -0.09954633 -0.58646207 0.92381412 -Li 0.53321801 -0.00000002 5.12230884 -0.08026200 -0.21792353 0.32613193 -Li 4.79896230 1.84713200 5.23323960 0.47495285 0.86931815 -0.80939202 -Li 2.66609019 4.92568579 5.74537875 -0.22497574 -0.27592057 -0.94777979 -16 -Lattice="6.3986164 -2.7e-07 0.16639626 0.0 7.38852881 -3.2e-07 0.0 0.0 6.81125665" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.26658864 stress="-0.0651732534693094 0.02224627885420209 -0.013370596288755933 0.02224627885420209 -0.09753552238327606 0.011948595742485073 -0.013370596288755933 0.011948595742485073 0.0043045053650554435" free_energy=-77.35757365 pbc="T T T" -Sc 1.62854564 2.40027124 6.46189218 0.38070763 -0.68911736 2.23982224 -Sc 5.86539839 4.30997487 5.82857690 2.05862152 -2.74930608 -0.81244058 -Sc 3.19930820 -0.00000014 5.75924532 -3.59300747 3.19902227 -2.61230321 -Sc 5.33218031 6.15710709 3.54429161 -0.62131196 -2.71848012 1.20017712 -S 3.19930820 -0.00000014 2.92122176 0.87206634 -0.62967821 1.74264570 -S 1.59965410 2.46284284 2.31201782 1.15172287 0.54375350 -1.08158710 -S 1.06643609 4.92568585 3.43336082 1.28182466 1.24554798 1.79474297 -S 1.59965410 -0.00000007 0.60920376 -0.50613379 -0.40198830 -1.19325560 -S 4.79896230 6.15710711 6.36844888 2.55306337 -0.30221927 1.76906327 -S 5.33218031 0.61571048 2.40908238 -0.83440842 2.12586624 -0.24495583 -S 5.86539839 2.46284266 0.72013450 -0.94003493 1.48865174 -2.67542923 -S 5.33218031 3.69426418 3.54429171 -1.87327860 -0.90106437 0.38074600 -Li 3.73252621 4.30997496 1.23227376 -0.09954633 -0.58646207 0.92381412 -Li 0.53321801 -0.00000002 5.12230884 -0.08026200 -0.21792353 0.32613193 -Li 4.79896230 1.84713200 5.23323960 0.47495285 0.86931815 -0.80939202 -Li 2.66609019 4.92568579 5.74537875 -0.22497574 -0.27592057 -0.94777979 -16 -Lattice="6.9313921 6.8386288 4.95458945 0.0 7.09802074 -2.33319732 0.0 0.0 7.15360909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.97764279 stress="-0.16150538592979574 0.08535161838881328 -0.06470597930597391 0.08535161838881328 -0.05145032008321264 0.035534831454207674 -0.06470597930597391 0.035534831454207674 -0.04567492051123557" free_energy=-60.09412398 pbc="T T T" -Sc 2.20230463 2.87381147 4.17697369 -43.86943000 21.72187226 -12.85641816 -Sc 0.00000000 4.73201385 5.00201014 2.05332020 -1.67850627 1.83538557 -Sc 1.15523204 4.68878186 2.04370260 0.47204992 -1.94432844 -1.50724538 -Sc 5.19854408 6.90347678 4.92104503 -1.33828011 2.60882683 -0.58470842 -S 1.15523204 2.91427667 6.79994062 -1.31052104 1.82428853 -1.17320788 -S 2.88808006 7.58144254 4.68188601 -1.01759809 -1.57018308 -0.14008831 -S 4.62092809 9.29109974 5.32439931 1.23373644 0.20701605 -0.25693962 -S 2.88808006 2.84942869 2.06441229 -0.26974683 1.56818267 -2.61464310 -S 3.46569605 9.33433166 2.32136591 43.10909376 -21.88904603 17.24059874 -S 5.19854408 5.12897160 6.69661257 0.02354620 -0.18976633 0.27383081 -S 4.04331204 6.94670878 7.28321842 0.11608883 -0.92300034 -0.65834084 -S 5.19854408 7.49497849 9.49568468 2.07462014 -0.43485334 0.98103576 -Li 0.57761599 7.07640475 3.04319097 0.09529754 1.22172744 0.35231263 -Li 0.00000000 0.00000000 2.38453634 0.02429279 -0.11374548 0.35475952 -Li 4.62092809 4.55908589 3.89919372 -1.01261397 -0.42422763 -1.09003309 -Li 5.77616006 9.24786768 7.73129862 -0.38385579 0.01574316 -0.15629823 -16 -Lattice="6.9313921 6.8386288 4.95458945 0.0 7.09802074 -2.33319732 0.0 0.0 7.15360909" Properties=species:S:1:pos:R:3 pbc="T T T" -Sc 2.20230463 2.87381147 4.17697369 -Sc 0.00000000 4.73201385 5.00201014 -Sc 1.15523204 4.68878186 2.04370260 -Sc 5.19854408 6.90347678 4.92104503 -S 1.15523204 2.91427667 6.79994062 -S 2.88808006 7.58144254 4.68188601 -S 4.62092809 9.29109974 5.32439931 -S 2.88808006 2.84942869 2.06441229 -S 3.46569605 9.33433166 2.32136591 -S 5.19854408 5.12897160 6.69661257 -S 4.04331204 6.94670878 7.28321842 -S 5.19854408 7.49497849 9.49568468 -Li 0.57761599 7.07640475 3.04319097 -Li 0.00000000 0.00000000 2.38453634 -Li 4.62092809 4.55908589 3.89919372 -Li 5.77616006 9.24786768 7.73129862 -16 -Lattice="6.9313921 6.8386288 4.95458945 0.0 7.09802074 -2.33319732 0.0 0.0 7.15360909" Properties=species:S:1:pos:R:3 pbc="T T T" -Sc 2.20230463 2.87381147 4.17697369 -Sc 0.00000000 4.73201385 5.00201014 -Sc 1.15523204 4.68878186 2.04370260 -Sc 5.19854408 6.90347678 4.92104503 -S 1.15523204 2.91427667 6.79994062 -S 2.88808006 7.58144254 4.68188601 -S 4.62092809 9.29109974 5.32439931 -S 2.88808006 2.84942869 2.06441229 -S 3.46569605 9.33433166 2.32136591 -S 5.19854408 5.12897160 6.69661257 -S 4.04331204 6.94670878 7.28321842 -S 5.19854408 7.49497849 9.49568468 -Li 0.57761599 7.07640475 3.04319097 -Li 0.00000000 0.00000000 2.38453634 -Li 4.62092809 4.55908589 3.89919372 -Li 5.77616006 9.24786768 7.73129862 -16 -Lattice="5.46849334 -3.15723653 -2.8e-07 0.0 6.31447242 -2.8e-07 0.0 0.0 10.96795036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.52703523 stress="-0.015010877008048776 -0.00707105112065807 0.0041008727469255555 -0.00707105112065807 -0.026312303976168468 0.014275548808457562 0.0041008727469255555 0.014275548808457562 -0.028384293385390037" free_energy=-76.61844216 pbc="T T T" -Sc 4.47689117 0.38465337 7.03352048 1.16620726 0.59116933 -0.80612385 -Sc 0.91141557 5.26206031 5.48397488 -0.99318196 -0.48055709 1.61009089 -Sc 3.18995443 -1.31551528 9.13995841 -1.20671444 -0.76068300 4.00985234 -Sc 0.00000000 4.73585432 2.74198738 0.99417561 1.81367112 -4.28368385 -S 2.27853891 4.47275117 0.91399545 -0.14715071 -1.10971284 0.25452929 -S 3.18995443 1.84172093 1.82799144 -1.06148905 1.49483567 0.45555254 -S 0.00000000 0.00000000 0.91399583 0.32526289 0.99986100 -1.83339039 -S 1.36712334 0.26310296 10.05395442 0.02856884 -0.87672948 0.67495108 -S 0.00000000 2.63103020 9.13995848 -0.67225629 0.87398583 -1.18716278 -S 2.27853891 -0.26310314 7.31196678 -1.89045452 0.42853130 -1.05457673 -S 4.55707777 0.52620578 4.56997898 0.08408415 -0.25580054 3.40281024 -S 4.55707777 -0.52620631 2.74198726 -0.57227296 -2.54358027 -0.05499075 -Li 1.82283110 0.52620594 3.65598325 0.85655042 1.17749673 -1.42130969 -Li 4.55707777 2.10482388 9.13995815 0.58005236 -0.18426411 1.40906088 -Li 5.01278558 -2.36792748 7.31196666 0.71876405 -0.24507842 0.05579868 -Li 2.27853891 3.94654510 3.65598307 1.78985436 -0.92314522 -1.23140789 -16 -Lattice="6.18700255 -3.42570202 0.45688768 -0.26078519 6.48828491 -0.30839716 0.57666155 -0.49022626 11.19899115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.46412524 stress="6.0609453876260186e-05 -0.00022189596663973492 2.5792118960871057e-05 -0.00022189596663973492 -0.00040089176914795237 -0.0002452073041758868 2.5792118960871057e-05 -0.0002452073041758868 -6.29848162118432e-06" free_energy=-85.6136029 pbc="T T T" -Sc 4.85781838 -0.32590974 7.28061839 -0.00336631 -0.04925112 -0.01735156 -Sc 1.16397824 4.68255971 5.36261097 0.01243482 -0.05228957 -0.00271985 -Sc 3.38101762 -1.38773703 10.22153172 -0.00831908 0.08451496 0.01134580 -Sc -0.21665733 4.63150871 2.05537118 -0.00906008 -0.06071529 -0.00377766 -S 1.81920866 4.41310714 0.62873095 -0.00910175 -0.04107050 -0.05915518 -S 3.68509029 1.81660836 2.22789063 0.00186521 -0.01357155 -0.03979607 -S -0.34312156 0.25980277 0.73659202 -0.04041800 -0.08071694 -0.00702743 -S 1.72242294 0.34156415 10.47360283 0.03686419 0.07310436 0.09732564 -S -0.47615998 2.62406748 9.02762793 0.00473932 -0.01536412 -0.02612028 -S 2.67655087 -1.41688379 7.71335933 -0.04870928 0.07737009 0.01380720 -S 5.30259436 0.36890147 5.02144426 -0.03317754 0.12235793 0.05080062 -S 5.70713841 -1.15270289 3.26588389 -0.03085576 0.00504973 0.02767753 -Li 2.55639491 0.19885915 3.26797746 -0.05990780 0.00331184 -0.09073220 -Li 5.95707523 1.33833948 10.41038558 0.07070908 -0.09719327 0.04779996 -Li 7.05643160 -2.83224760 8.75498089 0.08379767 0.04898855 0.06999943 -Li 3.56603825 4.10249163 2.14769016 0.03250529 -0.00452510 -0.07207596 -16 -Lattice="6.18700255 -3.42570202 0.45688768 -0.26078519 6.48828491 -0.30839716 0.57666155 -0.49022626 11.19899115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.46412524 stress="6.0609453876260186e-05 -0.00022189596663973492 2.5792118960871057e-05 -0.00022189596663973492 -0.00040089176914795237 -0.0002452073041758868 2.5792118960871057e-05 -0.0002452073041758868 -6.29848162118432e-06" free_energy=-85.6136029 pbc="T T T" -Sc 4.85781838 -0.32590974 7.28061839 -0.00336631 -0.04925112 -0.01735156 -Sc 1.16397824 4.68255971 5.36261097 0.01243482 -0.05228957 -0.00271985 -Sc 3.38101762 -1.38773703 10.22153172 -0.00831908 0.08451496 0.01134580 -Sc -0.21665733 4.63150871 2.05537118 -0.00906008 -0.06071529 -0.00377766 -S 1.81920866 4.41310714 0.62873095 -0.00910175 -0.04107050 -0.05915518 -S 3.68509029 1.81660836 2.22789063 0.00186521 -0.01357155 -0.03979607 -S -0.34312156 0.25980277 0.73659202 -0.04041800 -0.08071694 -0.00702743 -S 1.72242294 0.34156415 10.47360283 0.03686419 0.07310436 0.09732564 -S -0.47615998 2.62406748 9.02762793 0.00473932 -0.01536412 -0.02612028 -S 2.67655087 -1.41688379 7.71335933 -0.04870928 0.07737009 0.01380720 -S 5.30259436 0.36890147 5.02144426 -0.03317754 0.12235793 0.05080062 -S 5.70713841 -1.15270289 3.26588389 -0.03085576 0.00504973 0.02767753 -Li 2.55639491 0.19885915 3.26797746 -0.05990780 0.00331184 -0.09073220 -Li 5.95707523 1.33833948 10.41038558 0.07070908 -0.09719327 0.04779996 -Li 7.05643160 -2.83224760 8.75498089 0.08379767 0.04898855 0.06999943 -Li 3.56603825 4.10249163 2.14769016 0.03250529 -0.00452510 -0.07207596 -16 -Lattice="6.33034595 -3.65482743 -3.2e-07 0.0 7.30965412 -3.2e-07 0.0 0.0 7.79912542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0003061 stress="-0.01294775012360485 -0.002070043369091209 0.00020400026174192945 -0.002070043369091209 -0.04722561316755422 -0.0025699676780603794 0.00020400026174192945 -0.0025699676780603794 -0.05514545307488237" free_energy=-70.12387194 pbc="T T T" -Sc 0.19925422 2.15613517 4.61420278 2.25737065 -0.92330701 0.42582842 -Sc 4.74775946 0.91370649 4.54948940 0.63426816 0.08914634 2.55764558 -Sc 4.22023065 -1.21827592 6.49927089 -1.39808898 -0.05595204 -0.45961481 -Sc 5.80281714 3.35025781 3.24963503 3.15078724 -0.24648228 -1.69112961 -S 1.05505768 1.21827561 1.94978122 -1.46115816 1.00290268 2.83528391 -S 0.00000000 6.09137841 0.64992683 0.18254292 0.80674012 0.59647784 -S 2.11011530 -0.00000009 -0.00000016 -0.99527954 -1.17360040 -0.09670437 -S 2.11011530 4.87310261 7.14919795 0.79926656 -1.71192242 -0.65520181 -S 2.11011530 3.04568908 0.64992680 -0.75350963 2.11417645 0.02117006 -S 4.22023065 1.82741325 2.59970805 -1.48834567 0.93432530 -0.80292866 -S 3.69270178 1.52284440 6.49927081 -0.10598478 0.95729152 -1.75106791 -S 4.22023065 -0.00000028 0.64992677 0.86246629 -1.51792330 2.14195149 -Li 4.22023065 3.65482678 5.19941649 -1.21270462 -0.36856036 0.83360492 -Li 0.00000000 3.65482706 2.59970829 0.88581845 0.66736814 -2.28868896 -Li 4.22023065 -1.21827592 3.24963535 -1.19316411 -0.44044220 -0.63450288 -Li 4.74775946 -2.74112057 1.29985402 -0.16428477 -0.13376055 -1.03212319 -16 -Lattice="6.33034595 -3.65482743 -3.2e-07 0.0 7.30965412 -3.2e-07 0.0 0.0 7.79912542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.0003061 stress="-0.01294775012360485 -0.002070043369091209 0.00020400026174192945 -0.002070043369091209 -0.04722561316755422 -0.0025699676780603794 0.00020400026174192945 -0.0025699676780603794 -0.05514545307488237" free_energy=-70.12387194 pbc="T T T" -Sc 0.19925422 2.15613517 4.61420278 2.25737065 -0.92330701 0.42582842 -Sc 4.74775946 0.91370649 4.54948940 0.63426816 0.08914634 2.55764558 -Sc 4.22023065 -1.21827592 6.49927089 -1.39808898 -0.05595204 -0.45961481 -Sc 5.80281714 3.35025781 3.24963503 3.15078724 -0.24648228 -1.69112961 -S 1.05505768 1.21827561 1.94978122 -1.46115816 1.00290268 2.83528391 -S 0.00000000 6.09137841 0.64992683 0.18254292 0.80674012 0.59647784 -S 2.11011530 -0.00000009 -0.00000016 -0.99527954 -1.17360040 -0.09670437 -S 2.11011530 4.87310261 7.14919795 0.79926656 -1.71192242 -0.65520181 -S 2.11011530 3.04568908 0.64992680 -0.75350963 2.11417645 0.02117006 -S 4.22023065 1.82741325 2.59970805 -1.48834567 0.93432530 -0.80292866 -S 3.69270178 1.52284440 6.49927081 -0.10598478 0.95729152 -1.75106791 -S 4.22023065 -0.00000028 0.64992677 0.86246629 -1.51792330 2.14195149 -Li 4.22023065 3.65482678 5.19941649 -1.21270462 -0.36856036 0.83360492 -Li 0.00000000 3.65482706 2.59970829 0.88581845 0.66736814 -2.28868896 -Li 4.22023065 -1.21827592 3.24963535 -1.19316411 -0.44044220 -0.63450288 -Li 4.74775946 -2.74112057 1.29985402 -0.16428477 -0.13376055 -1.03212319 +Lattice="5.49568067 0.21787337 0.22705329 0.0 5.49999771 0.22705329 0.0 0.0 5.50468237" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.83957481384277 pbc="T T T" +Li 4.67740355 1.58539245 0.51419135 -0.38319126 0.33323139 -0.02250628 +Li 0.22023561 4.15140805 2.89003241 -0.20699114 -0.21151990 0.64617127 +Li 3.89224335 4.15900211 4.56911616 0.07870728 0.10382954 -0.05928251 +S 0.25170630 2.76506721 4.64619174 -0.35093600 -0.08725071 -0.26806682 +S 2.98813798 0.94371076 5.08805017 0.23609388 -0.22322011 0.75150573 +S 0.64421946 -0.11867410 0.87099424 0.28007287 -0.02178025 -0.06607848 +S -0.67226804 2.72573106 1.80966315 0.45429492 0.59812474 0.05159283 +S 2.25213917 3.83342547 3.27409817 -0.06678832 0.39979541 0.08910227 +S 3.26230980 1.16651860 2.74739496 -1.18523526 -0.61224461 -0.66666782 +Sc 3.43820159 -0.61448480 1.32754711 0.24243924 -0.24524862 -0.54291624 +Sc 1.66122226 2.33093125 1.17518245 -0.09958366 0.17860948 0.08294490 +Sc 1.00278954 0.62342907 3.80337722 1.00111735 -0.21232684 0.00420176 12 -Lattice="5.49568067 0.21787337 0.22705329 0.0 5.49999771 0.22705329 0.0 0.0 5.50468237" Properties=species:S:1:pos:R:3:forces:R:3 energy=30.51454376 stress="-1.3739809306297426 -0.05415761073000424 -0.24162579569829162 -0.05415761073000424 -1.3399858264552702 -0.08902109052045906 -0.24162579569829162 -0.08902109052045906 -0.6962623163000533" free_energy=30.46272901 pbc="T T T" -Li 3.23907967 1.99282734 1.25448721 1.94419712 1.45656263 -6.01491292 -Li 1.66453814 4.19398959 2.88505647 1.70177504 -4.65827582 -0.77494332 -Li 3.87638490 4.67638707 3.24313201 4.09390750 -3.37695236 3.49434556 -S 0.00000000 1.64999931 3.37092541 -8.23703431 6.35221205 12.51757461 -S 2.19827227 1.18714889 3.43904140 13.90965015 18.46551522 53.28319884 -S 0.00000000 0.00000000 2.20187295 -20.96419599 -4.87046825 -31.58193640 -S 0.00000000 3.29999863 2.33810492 -6.83393321 6.45363678 -3.63986046 -S 3.29740840 2.88072288 3.00209980 7.35095995 19.18132776 6.50466616 -S 3.84697647 1.25251090 2.95668915 24.03321917 7.86795735 5.99878366 -Sc 2.74784033 0.10893669 2.31539959 -8.43312745 -36.96077211 -32.02386125 -Sc 1.64870420 2.26536109 2.36081025 -13.95441395 17.82960791 -33.66011829 -Sc 1.09913613 0.04357467 3.34822008 5.38899597 -27.74035117 25.89706381 +Lattice="6.76531046 1.48462517 0.14564153 1.217745 6.61873557 0.20129268 -0.18330173 -0.13232822 6.84293746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.76973152160645 pbc="T T T" +Li 5.88269027 2.97130375 0.70372269 -0.10129616 0.16869338 0.04715077 +Li 1.75713752 4.06734159 3.80218713 -0.01839797 0.15291291 -0.06014123 +Li 5.65820753 5.78238550 5.17330225 -0.03078980 0.15765470 0.01341884 +S 0.66598978 3.00280091 5.60894406 -0.11610947 0.08547467 0.12228093 +S 3.95055180 1.44914547 6.66460380 0.02799812 -0.11008571 0.05088848 +S 1.22212854 0.26258334 0.58595904 -0.00750932 0.04633850 -0.17408854 +S 6.62022245 5.16580084 2.22457834 -0.07856274 -0.01729740 0.02469656 +S 3.55863605 5.60780531 4.10050328 -0.00612824 -0.14572759 -0.00338918 +S 3.22166021 2.22140349 3.05923113 -0.01662180 0.00499484 0.17299587 +Sc 4.60728542 6.67434959 2.06409277 0.18507704 -0.47115952 0.01220891 +Sc 1.80884375 2.67710803 1.00722215 0.28174359 0.26990828 0.08294940 +Sc 2.08577114 1.07631672 5.10204692 -0.11940326 -0.14170708 -0.28897071 +4 +Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.17909049987793 pbc="T T T" +Li 0.64285164 2.19099215 1.92521675 2.17280173 0.67943597 -0.48324737 +S 2.16943644 0.05983059 2.12055835 -3.80709338 -5.40180159 4.36633873 +S 0.23785377 0.31830010 1.43367716 -1.08991122 -0.48109362 -6.19336843 +Sc 2.53877546 1.83155669 1.98436849 2.72420335 5.20345831 2.31027770 +4 +Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.992727279663086 pbc="T T T" +Li 0.94380624 2.08165032 1.80833776 0.00116988 -0.00250335 0.00013143 +S 1.80935006 0.00499360 1.93915706 -2.84119487 0.63647342 0.33262354 +S 0.07850528 0.49381182 2.13847370 2.83982658 -0.63466364 -0.33272493 +Sc 2.75725573 1.82022379 1.57785225 0.00019839 0.00069417 -0.00003001 +4 +Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.992727279663086 pbc="T T T" +Li 0.94380624 2.08165032 1.80833776 0.00116988 -0.00250335 0.00013143 +S 1.80935006 0.00499360 1.93915706 -2.84119487 0.63647342 0.33262354 +S 0.07850528 0.49381182 2.13847370 2.83982658 -0.63466364 -0.33272493 +Sc 2.75725573 1.82022379 1.57785225 0.00019839 0.00069417 -0.00003001 +4 +Lattice="2.67305661 -1.54329016 -1.3e-07 0.0 3.08658001 -1.3e-07 0.0 0.0 5.97664008" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.10881805419922 pbc="T T T" +Li 1.94256993 1.10344969 0.64012934 -0.34485051 -0.03150361 -1.34183705 +S 0.04100643 0.12960190 2.90959370 -0.64977330 -3.70958710 2.65797567 +S 1.58109943 -0.34901919 2.65540543 -0.02578096 2.10271597 -3.93711662 +Sc 2.40575095 1.08030314 3.58598442 1.02040493 1.63837540 2.62097764 +4 +Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.212031364440918 pbc="T T T" +Sc 3.18035011 1.41486708 2.26042389 8.70528603 3.72056246 3.56311584 +Li 1.33959237 -0.19058998 2.35609029 -4.40441227 -6.39597321 2.71174312 +S 1.06227315 1.51557216 2.66046634 -5.03787851 4.25934029 4.07118511 +S 2.90222360 -0.17255316 1.28443047 0.73700482 -1.58393121 -10.34604359 +4 +Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.260211944580078 pbc="T T T" +Sc 3.34188588 1.44763067 2.58294092 0.43699986 -0.08677162 0.51606226 +Li 1.19479329 -0.26188233 1.93746005 -0.15189248 -0.03716181 0.00710195 +S 1.07261896 1.17949257 3.37025220 0.40769264 -0.02643804 -0.36182880 +S 2.87514110 0.20205515 0.67075775 -0.69280010 0.15037152 -0.16133544 +4 +Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.260211944580078 pbc="T T T" +Sc 3.34188588 1.44763067 2.58294092 0.43699986 -0.08677162 0.51606226 +Li 1.19479329 -0.26188233 1.93746005 -0.15189248 -0.03716181 0.00710195 +S 1.07261896 1.17949257 3.37025220 0.40769264 -0.02643804 -0.36182880 +S 2.87514110 0.20205515 0.67075775 -0.69280010 0.15037152 -0.16133544 +4 +Lattice="4.28456122 -1.9e-07 -1.9e-07 0.0 4.28456122 -1.9e-07 0.0 0.0 3.62063584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.413284301757812 pbc="T T T" +Sc 0.66308726 1.67761113 3.40464131 -2.09703851 -3.15619993 3.88856912 +Li 3.67699210 3.55490032 1.43166379 -4.48424387 1.69525623 -0.38533100 +S 1.09629346 3.01770284 1.80061751 2.11595988 3.85493350 -3.27796888 +S 2.57073673 1.28536847 2.17238166 4.46532154 -2.39398980 -0.22526976 +4 +Lattice="4.28456122 -1.9e-07 -1.9e-07 0.0 4.28456122 -1.9e-07 0.0 0.0 3.62063584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.29443359375 pbc="T T T" +Sc 0.93432265 1.31326977 3.56014715 -0.00944301 -0.00132306 0.00377423 +Li 3.06904397 3.45471471 1.75021142 0.00945629 -0.00169405 0.00025864 +S 0.92810061 3.45541105 1.05487821 -0.00252896 -0.00000663 0.46053198 +S 3.07564228 1.31218727 2.44406752 0.00251562 0.00302365 -0.46456492 +4 +Lattice="4.37118009 1e-07 -0.00051181 1.8e-07 4.37373221 8.959e-05 -0.00017877 -5.93e-06 4.23346438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.624608993530273 pbc="T T T" +Sc 0.94943476 1.34009520 4.16317050 0.00002001 0.00001717 0.01565673 +Li 3.13504665 3.52695264 2.04622704 -0.00026987 -0.00007713 -0.00003827 +S 0.94922127 3.52694165 1.05045638 0.00017059 -0.00002522 0.10842633 +S 3.13484816 1.34003555 3.03975633 0.00007925 0.00008518 -0.12404481 +4 +Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.525131225585938 pbc="T T T" +Sc 1.61050804 1.29536873 0.74860692 -2.91651773 -0.68299919 -5.56468201 +Li 0.45857662 3.37635913 2.61151288 -0.51762718 0.07141697 0.68501866 +S 2.85450916 1.44754108 2.44491497 3.81910205 0.94739532 6.71582079 +S 2.50962290 3.34616397 1.67308218 -0.38495696 -0.33581281 -1.83615816 +4 +Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41571044921875 pbc="T T T" +Sc 0.98700675 0.89557704 0.68457243 -0.29212946 0.26385909 0.05591200 +Li 0.61297255 3.05064721 2.83708482 0.38848731 0.28364006 0.30637097 +S 3.15038818 1.70871121 2.00234839 -0.20701945 -0.48470154 -0.15297779 +S 2.68284920 3.81049744 1.95411127 0.11066163 -0.06279695 -0.20930535 +4 +Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41571044921875 pbc="T T T" +Sc 0.98700675 0.89557704 0.68457243 -0.29212946 0.26385909 0.05591200 +Li 0.61297255 3.05064721 2.83708482 0.38848731 0.28364006 0.30637097 +S 3.15038818 1.70871121 2.00234839 -0.20701945 -0.48470154 -0.15297779 +S 2.68284920 3.81049744 1.95411127 0.11066163 -0.06279695 -0.20930535 +4 +Lattice="3.1464288 -1.7e-07 -0.69768436 0.0 4.87305199 -2.1e-07 0.0 0.0 4.36267457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.945991516113281 pbc="T T T" +Sc 2.13104662 1.79259967 1.35126706 1.09326804 8.30140781 -10.22387123 +Li 0.30876353 4.50011911 2.26303721 0.57030833 -1.11974275 -6.90630484 +S 2.50453080 3.56889630 2.71198532 -1.44125605 -7.90371799 6.88602638 +S 1.88785728 0.48730529 2.59994794 -0.22231981 0.72205120 10.24414921 +4 +Lattice="3.1464288 -1.7e-07 -0.69768436 0.0 4.87305199 -2.1e-07 0.0 0.0 4.36267457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.888195037841797 pbc="T T T" +Sc 2.32075066 1.96430764 0.85693070 -0.13217518 -0.33499575 0.08371292 +Li 0.41280787 4.26867511 1.96391883 -0.13806677 -0.10446826 -0.32515359 +S 2.33453243 3.34470136 3.08584365 0.40808123 -0.56227118 0.05222969 +S 1.76410723 0.77123626 3.01954435 -0.13783938 1.00173533 0.18921091 +4 +Lattice="3.44684078 0.16512473 -1.19075935 -0.24880226 6.75834652 0.14357759 -0.71118957 -0.10856272 3.6073837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.420957565307617 pbc="T T T" +Sc 2.12834558 2.82747620 0.32070406 0.00599254 -0.00183101 0.00045029 +Li -0.41057710 6.07786797 1.78536426 0.02494703 0.00213871 0.00631008 +S 1.70154607 4.45249724 2.16094443 -0.02251431 0.25586370 0.00182888 +S 1.83472824 1.09361789 2.08583239 -0.00842527 -0.25617146 -0.00858916 +4 +Lattice="4.29503979 -2e-07 -0.19287148 0.0 4.25855852 -1.9e-07 0.0 0.0 3.87348239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.979570388793945 pbc="T T T" +Sc 3.49327724 1.34765168 -0.12224298 0.75907093 -0.00766608 1.12563217 +Li 1.38542212 2.02919000 1.99763994 0.10819450 0.79258215 -0.33011219 +S 4.17452974 3.80642210 1.75629790 -1.07564235 -0.48488301 -1.21657991 +S 2.14751989 0.00000011 2.42052519 0.20837659 -0.30003327 0.42105961 +4 +Lattice="4.29503979 -2e-07 -0.19287148 0.0 4.25855852 -1.9e-07 0.0 0.0 3.87348239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.009078979492188 pbc="T T T" +Sc 3.42362484 1.14477911 0.04936809 0.23289087 -0.13929778 0.04124202 +Li 1.35791604 2.12952355 2.06830395 0.39111096 0.17399615 0.00345348 +S 4.25336051 3.83463483 1.85117636 -0.79380774 -0.08104634 0.01460245 +S 2.16584756 0.07432639 2.08337165 0.16980627 0.04634771 -0.05929799 +4 +Lattice="6.76414872 -0.07936117 0.38514714 0.03894099 3.224367 -0.02949757 0.48685852 0.02375622 3.28518106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5692195892334 pbc="T T T" +Sc 5.27207251 1.29860274 0.38550351 0.00447549 0.00026461 0.03798601 +Li 2.15003745 1.35194917 2.00386160 -0.01904240 0.00025928 0.00960591 +S 0.28767916 2.98253007 1.51319367 0.24063283 -0.00279975 -0.01566738 +S 4.09438592 2.94269638 2.19703926 -0.22606602 0.00227606 -0.03192455 +4 +Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.177776336669922 pbc="T T T" +Li 0.76883916 2.91696392 0.01618954 1.70088410 -0.90912932 0.39489159 +S 2.32618680 1.75980618 2.31802598 3.00278711 5.61694384 5.67433262 +S 0.88098738 1.43773746 1.50390026 -3.21029997 1.28840160 -6.91216707 +Sc 3.42715894 0.00000015 2.28477278 -1.49337006 -5.99621630 0.84294289 +4 +Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.182623863220215 pbc="T T T" +Li 0.85673623 2.47556919 -0.60963636 0.72210222 0.05728893 -0.29364389 +S 2.33598562 1.66041160 2.53309193 0.44032454 0.40770078 0.91076052 +S 0.38737094 1.72970176 1.11200030 -0.72074771 0.17692423 -0.52513117 +Sc 3.82307950 0.24882516 3.08743268 -0.44167927 -0.64191365 -0.09198524 +4 +Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.182623863220215 pbc="T T T" +Li 0.85673623 2.47556919 -0.60963636 0.72210222 0.05728893 -0.29364389 +S 2.33598562 1.66041160 2.53309193 0.44032454 0.40770078 0.91076052 +S 0.38737094 1.72970176 1.11200030 -0.72074771 0.17692423 -0.52513117 +Sc 3.82307950 0.24882516 3.08743268 -0.44167927 -0.64191365 -0.09198524 +4 +Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.914215087890625 pbc="T T T" +Li 2.48983695 3.34860884 2.09111076 1.03990996 0.79126078 -2.34668374 +S 1.66847154 0.03531488 2.51535403 -3.30467772 -8.88699722 7.77555275 +S 2.24716726 1.20714212 1.57451748 4.19154263 5.75725174 -7.34179401 +Sc 0.28754060 1.82169322 2.60622144 -1.92677522 2.33848381 1.91292500 +4 +Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.520044326782227 pbc="T T T" +Li 2.37671301 3.80508494 1.83600323 -0.10680145 0.05191634 0.26111785 +S 1.50040783 -0.68925146 2.91419198 0.28417122 0.19002584 -0.50423008 +S 2.41219926 1.49108599 1.48572852 -0.08676150 -0.39391351 -0.02272117 +Sc 0.40369624 1.80583962 2.55127994 -0.09060824 0.15197140 0.26583356 +4 +Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.520044326782227 pbc="T T T" +Li 2.37671301 3.80508494 1.83600323 -0.10680145 0.05191634 0.26111785 +S 1.50040783 -0.68925146 2.91419198 0.28417122 0.19002584 -0.50423008 +S 2.41219926 1.49108599 1.48572852 -0.08676150 -0.39391351 -0.02272117 +Sc 0.40369624 1.80583962 2.55127994 -0.09060824 0.15197140 0.26583356 +16 +Lattice="7.35188091 -5e-07 -3.32090749 0.0 7.30939955 -3.2e-07 0.0 0.0 5.89674074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.10557556152344 pbc="T T T" +Sc 1.29730761 6.69553372 -0.50179642 -0.15267910 -1.22218680 0.17894614 +Sc 2.45062695 4.87293289 3.31558619 0.35346323 -2.63905787 -0.95702374 +Sc 6.12656740 0.60911619 -2.76742292 0.18844616 1.40704942 2.74022245 +Sc 5.51391068 1.82734951 0.45768967 -0.19935727 -1.03741086 -4.06881046 +S 4.90125396 3.04558284 -1.72254343 -1.15038240 -2.02135587 0.03733587 +S 3.67594046 5.48204941 -0.67766384 -0.03328490 1.26809978 -1.55788529 +S 5.51391068 4.26381600 0.45768957 0.19898152 -1.05440998 0.14517385 +S 1.83797023 3.04558305 1.13535322 0.46388841 -1.61579382 0.66778111 +S 6.73922419 5.48204920 -3.04416545 0.09039399 1.68744135 1.16728950 +S 2.45062695 6.09116610 1.35000591 0.38420507 1.70363224 2.52787685 +S 6.12656740 6.70028253 1.16373732 0.30437851 0.36908638 -1.41689861 +S 6.12656740 3.04558275 2.14652757 1.48589277 0.64069551 1.15425849 +Li 3.67594046 0.60911635 -1.16905873 -0.16343123 -0.13149053 0.06674668 +Li 1.22531351 1.82734980 4.85186103 0.13117300 2.05125332 -0.02426227 +Li 0.61265672 -0.00000004 2.67162809 0.34259596 0.11094196 -0.47258961 +Li 3.67594046 1.21823303 2.27070671 -2.24428463 0.48350513 -0.18815990 +16 +Lattice="7.35188091 -5e-07 -3.32090749 0.0 7.30939955 -3.2e-07 0.0 0.0 5.89674074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.10557556152344 pbc="T T T" +Sc 1.29730761 6.69553372 -0.50179642 -0.15267910 -1.22218680 0.17894614 +Sc 2.45062695 4.87293289 3.31558619 0.35346323 -2.63905787 -0.95702374 +Sc 6.12656740 0.60911619 -2.76742292 0.18844616 1.40704942 2.74022245 +Sc 5.51391068 1.82734951 0.45768967 -0.19935727 -1.03741086 -4.06881046 +S 4.90125396 3.04558284 -1.72254343 -1.15038240 -2.02135587 0.03733587 +S 3.67594046 5.48204941 -0.67766384 -0.03328490 1.26809978 -1.55788529 +S 5.51391068 4.26381600 0.45768957 0.19898152 -1.05440998 0.14517385 +S 1.83797023 3.04558305 1.13535322 0.46388841 -1.61579382 0.66778111 +S 6.73922419 5.48204920 -3.04416545 0.09039399 1.68744135 1.16728950 +S 2.45062695 6.09116610 1.35000591 0.38420507 1.70363224 2.52787685 +S 6.12656740 6.70028253 1.16373732 0.30437851 0.36908638 -1.41689861 +S 6.12656740 3.04558275 2.14652757 1.48589277 0.64069551 1.15425849 +Li 3.67594046 0.60911635 -1.16905873 -0.16343123 -0.13149053 0.06674668 +Li 1.22531351 1.82734980 4.85186103 0.13117300 2.05125332 -0.02426227 +Li 0.61265672 -0.00000004 2.67162809 0.34259596 0.11094196 -0.47258961 +Li 3.67594046 1.21823303 2.27070671 -2.24428463 0.48350513 -0.18815990 +4 +Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.987815856933594 pbc="T T T" +Li 1.40156914 -0.35867956 3.07924506 -1.72036612 1.11875343 4.26009703 +S 1.97634136 0.94911504 1.83656045 5.85873699 -11.99269485 -5.18415213 +S 0.92281785 2.00095711 2.23385766 -9.21206665 7.95037889 5.87244701 +Sc 2.79326305 -1.20951826 1.45671954 5.07369804 2.92356110 -4.94839144 +4 +Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.1608829498291 pbc="T T T" +Li 1.55110271 -0.01420453 3.06175268 0.41612726 0.68941879 -0.00006198 +S 1.91011564 0.57163331 1.24082261 0.30892032 0.58853722 0.00267276 +S 0.55864280 2.26052642 3.06223315 -0.71739274 -1.26491106 -0.00184828 +Sc 3.07413026 -1.43608083 1.24157420 -0.00765517 -0.01304518 -0.00076251 +4 +Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.1608829498291 pbc="T T T" +Li 1.55110271 -0.01420453 3.06175268 0.41612726 0.68941879 -0.00006198 +S 1.91011564 0.57163331 1.24082261 0.30892032 0.58853722 0.00267276 +S 0.55864280 2.26052642 3.06223315 -0.71739274 -1.26491106 -0.00184828 +Sc 3.07413026 -1.43608083 1.24157420 -0.00765517 -0.01304518 -0.00076251 +4 +Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.895886421203613 pbc="T T T" +Li 1.15162829 -0.28432642 4.21286661 -1.42640197 0.13005835 1.99365067 +S 1.68098977 1.48090582 1.90982340 -3.69211268 0.75114071 -3.87992120 +S 0.26403084 3.40688431 2.15343474 4.45242786 -0.72109020 -1.42951512 +Sc 2.60978694 -0.37669016 2.54437541 0.66608727 -0.16010858 3.31578565 +4 +Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.877250671386719 pbc="T T T" +Li 0.65282842 -0.29603112 4.05232095 -0.03440624 -0.03851026 1.01962340 +S 1.68448711 1.50912763 2.02084729 0.01222976 -0.04189267 -0.27134866 +S 0.58921033 3.37864712 1.82433354 0.12979899 0.20701312 -0.59259373 +Sc 2.77990998 -0.36497011 2.92299837 -0.10762280 -0.12661010 -0.15568091 +4 +Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.877250671386719 pbc="T T T" +Li 0.65282842 -0.29603112 4.05232095 -0.03440624 -0.03851026 1.01962340 +S 1.68448711 1.50912763 2.02084729 0.01222976 -0.04189267 -0.27134866 +S 0.58921033 3.37864712 1.82433354 0.12979899 0.20701312 -0.59259373 +Sc 2.77990998 -0.36497011 2.92299837 -0.10762280 -0.12661010 -0.15568091 +16 +Lattice="7.62462436 -3.3e-07 -3.3e-07 0.0 7.43335386 -3.2e-07 0.0 0.0 6.43126861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.0958480834961 pbc="T T T" +Sc 6.49537350 4.42273101 3.33214167 -1.96590126 -0.96933633 0.45118272 +Sc 5.71846827 3.09723055 5.89532920 -3.47393560 0.01727527 -0.03615928 +Sc 1.27077075 6.19446147 3.21563398 1.78097987 3.22199321 -0.10325131 +Sc 0.63538534 3.09723077 5.35939033 2.87367773 -1.54268622 0.16505353 +S 3.17692684 1.85833833 5.89532936 -1.06010950 2.04151320 0.25016594 +S 3.17692684 6.81390759 1.07187769 -0.71330351 -1.59014726 -1.19233477 +S 3.81231218 -0.00000017 3.21563414 0.32261986 0.35241878 0.35968554 +S 3.17692684 6.19446139 5.35939008 -1.26078129 -1.39681554 0.73591757 +S 4.44769752 3.71667674 1.60781680 2.49300551 0.67786562 1.03342783 +S 1.90615609 2.47778451 1.07187793 -0.75247258 0.31415775 -1.47025442 +S 0.00000000 0.61944613 2.14375616 -1.07222354 -1.13385570 0.35733581 +S 5.08308293 0.61944591 4.82345121 1.73475599 0.65847629 -0.06826624 +Li 5.71846827 6.19446128 1.60781664 -0.86202198 0.85469329 -0.69164234 +Li 1.90615609 3.71667685 3.21563406 1.80698478 -1.23992002 -1.10338724 +Li 5.08308293 1.23889211 1.07187785 -0.66378933 -0.83112550 1.15101588 +Li 0.00000000 4.33612306 1.07187794 0.81251562 0.56549358 0.16151020 +16 +Lattice="7.62462436 -3.3e-07 -3.3e-07 0.0 7.43335386 -3.2e-07 0.0 0.0 6.43126861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.0958480834961 pbc="T T T" +Sc 6.49537350 4.42273101 3.33214167 -1.96590126 -0.96933633 0.45118272 +Sc 5.71846827 3.09723055 5.89532920 -3.47393560 0.01727527 -0.03615928 +Sc 1.27077075 6.19446147 3.21563398 1.78097987 3.22199321 -0.10325131 +Sc 0.63538534 3.09723077 5.35939033 2.87367773 -1.54268622 0.16505353 +S 3.17692684 1.85833833 5.89532936 -1.06010950 2.04151320 0.25016594 +S 3.17692684 6.81390759 1.07187769 -0.71330351 -1.59014726 -1.19233477 +S 3.81231218 -0.00000017 3.21563414 0.32261986 0.35241878 0.35968554 +S 3.17692684 6.19446139 5.35939008 -1.26078129 -1.39681554 0.73591757 +S 4.44769752 3.71667674 1.60781680 2.49300551 0.67786562 1.03342783 +S 1.90615609 2.47778451 1.07187793 -0.75247258 0.31415775 -1.47025442 +S 0.00000000 0.61944613 2.14375616 -1.07222354 -1.13385570 0.35733581 +S 5.08308293 0.61944591 4.82345121 1.73475599 0.65847629 -0.06826624 +Li 5.71846827 6.19446128 1.60781664 -0.86202198 0.85469329 -0.69164234 +Li 1.90615609 3.71667685 3.21563406 1.80698478 -1.23992002 -1.10338724 +Li 5.08308293 1.23889211 1.07187785 -0.66378933 -0.83112550 1.15101588 +Li 0.00000000 4.33612306 1.07187794 0.81251562 0.56549358 0.16151020 +4 +Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.652952194213867 pbc="T T T" +Li 0.24117119 0.30809623 0.88152519 0.70399904 1.12143803 1.52178943 +S 1.41030005 -0.69740965 2.66475530 4.01675558 -2.12868500 -3.67248058 +S 1.18560430 1.45721749 2.31678449 -1.89281309 2.17957830 3.25276423 +Sc 2.44334366 0.33333834 -0.04510180 -2.82794237 -1.17233133 -1.10207248 +4 +Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.512348175048828 pbc="T T T" +Li 0.24191328 0.54901537 1.12156278 -0.01432874 0.02529183 0.09130198 +S 1.65451385 -1.06338909 2.29984038 -0.21457684 0.23822972 0.40477514 +S 1.05467877 1.70551307 2.75103146 0.23909816 -0.25813571 -0.52818799 +Sc 2.32931327 0.21010305 -0.35447141 -0.01019305 -0.00538567 0.03211091 +4 +Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.512348175048828 pbc="T T T" +Li 0.24191328 0.54901537 1.12156278 -0.01432874 0.02529183 0.09130198 +S 1.65451385 -1.06338909 2.29984038 -0.21457684 0.23822972 0.40477514 +S 1.05467877 1.70551307 2.75103146 0.23909816 -0.25813571 -0.52818799 +Sc 2.32931327 0.21010305 -0.35447141 -0.01019305 -0.00538567 0.03211091 +4 +Lattice="4.65097924 -2.41332564 -2.36089234 0.0 2.70794389 -1.41781912 0.0 0.0 4.42507388" Properties=species:S:1:pos:R:3:forces:R:3 energy=22.875885009765625 pbc="T T T" +Li 1.00875010 1.35047772 -1.29397582 2.36767507 0.35090813 -0.22426368 +S 2.11653382 -0.48854585 2.73749076 -1.00016356 0.04023308 -0.19387755 +S 4.20731382 -1.63572966 1.97655297 -0.29317808 -10.60958672 -17.08214378 +Sc 4.18588132 -2.16071714 1.10249511 -1.07433331 10.21844482 17.50028610 +4 +Lattice="4.19157793 -1.8e-07 -1.8e-07 0.0 4.19157793 -1.8e-07 0.0 0.0 4.19157793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.81714153289795 pbc="T T T" +Sc 2.11148865 0.88330534 0.76733578 2.46889496 4.28505278 -10.43375969 +Li 0.26659647 2.39594881 1.71043651 -0.89168596 0.85091531 0.21368790 +S 1.64653107 4.05669883 2.29930806 -1.62441897 -6.35630322 8.38730240 +S 3.77242014 0.41915797 2.51494696 0.04721181 1.22033501 1.83276951 +4 +Lattice="4.19157793 -1.8e-07 -1.8e-07 0.0 4.19157793 -1.8e-07 0.0 0.0 4.19157793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.510433197021484 pbc="T T T" +Sc 2.47334832 0.91988053 0.25647513 0.00375941 0.92999005 0.00012805 +Li 0.37647793 2.29078753 2.33046683 0.00877728 0.14790133 0.00633053 +S 1.40846663 4.36821021 2.35218607 -0.06906439 -0.55539072 0.01581183 +S 3.53874348 0.17623265 2.35289923 0.05652789 -0.52250069 -0.02227044 +4 +Lattice="6.06590327 -0.00075895 -0.00156197 -0.00012128 3.94430879 -0.00019013 -0.00094811 -0.00023971 3.72675251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.62657928466797 pbc="T T T" +Sc 3.57899179 0.34483930 0.22372805 -0.00001193 -0.00002822 -0.00014253 +Li 0.54586490 2.31723382 2.08244296 -0.00099899 0.00004288 -0.00083635 +S 1.98416734 0.34521950 2.08664069 0.16722476 0.00040247 0.00006743 +S 5.17281854 0.34419231 2.08749896 -0.16621399 -0.00041711 0.00091147 +4 +Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.852667808532715 pbc="T T T" +Sc 1.27411188 -0.53772925 5.60067012 0.44582355 -0.23795205 -2.43430305 +Li 1.41760938 -0.00005948 2.42099921 -0.55471718 -2.81328154 -2.67908478 +S 1.68543662 1.40926158 3.48590641 1.41024446 2.54449821 4.04338980 +S 3.06877821 -0.98431093 3.37663933 -1.30135047 0.50673515 1.06999803 +4 +Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.65902328491211 pbc="T T T" +Sc 1.14577513 -0.44095030 5.11951556 -0.77417147 -0.45308056 1.09254551 +Li 1.31852572 -0.34303242 2.28013902 -0.13079870 -0.07506974 -0.63042569 +S 1.79489210 1.54102693 3.74108491 1.05994260 -0.78769660 -0.23938642 +S 3.18674314 -0.86988225 3.74347563 -0.15497264 1.31584692 -0.22273354 +4 +Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.65902328491211 pbc="T T T" +Sc 1.14577513 -0.44095030 5.11951556 -0.77417147 -0.45308056 1.09254551 +Li 1.31852572 -0.34303242 2.28013902 -0.13079870 -0.07506974 -0.63042569 +S 1.79489210 1.54102693 3.74108491 1.05994260 -0.78769660 -0.23938642 +S 3.18674314 -0.86988225 3.74347563 -0.15497264 1.31584692 -0.22273354 +4 +Lattice="4.05299051 0.44359856 0.50150548 0.0 4.0771941 0.50150548 0.0 0.0 4.10792155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.945537567138672 pbc="T T T" +Sc 1.69175366 3.75682199 3.10550829 5.49042463 1.18979704 6.16140699 +Li 2.45145111 2.06851681 1.68563266 -0.39043355 0.19046849 -2.50391173 +S 3.95012362 1.09551223 2.38247327 -3.04215145 -0.27429986 1.64934075 +S 0.40529905 2.89839573 1.63358085 -2.05783892 -1.10596478 -5.30683470 +4 +Lattice="4.05299051 0.44359856 0.50150548 0.0 4.0771941 0.50150548 0.0 0.0 4.10792155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.396228790283203 pbc="T T T" +Sc 2.56001159 3.60969344 3.50731110 -0.61875391 0.08882604 0.09971207 +Li 1.98457384 1.53552510 1.16212867 -0.06360239 0.06875657 0.07924788 +S 4.00348505 1.55099810 3.21126804 0.34196496 -0.48370135 0.26479489 +S -0.04944304 3.12303015 0.92648726 0.34039125 0.32611859 -0.44375485 +4 +Lattice="3.35423206 0.84402725 0.9547755 0.52805716 4.68765317 0.42291596 0.52876696 -0.15260426 4.70436315" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.9610538482666 pbc="T T T" +Sc 2.80938293 4.36750517 4.25728049 0.09326930 -0.15972546 -0.18053955 +Li 2.35489398 2.02813779 1.61257317 -0.05344608 0.06691650 0.07576999 +S 3.61655185 1.86827945 3.90480970 -0.02010861 0.11006841 -0.00401860 +S 3.61563983 4.32242773 1.73372680 -0.01971465 -0.01725947 0.10878818 +4 +Lattice="3.78855043 -1.7e-07 -1.7e-07 0.0 2.94502229 -1.3e-07 0.0 0.0 6.01983613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.382744789123535 pbc="T T T" +Sc 0.54577634 1.67761587 4.29387828 -7.24484491 -2.57772374 16.46335030 +Li 2.54394425 0.34481644 2.85055481 0.99279058 -0.56661797 -7.04029083 +S 0.31275889 1.96390156 2.44852617 1.31596959 1.58366632 -13.97958183 +S 2.27313026 1.76701348 3.61190186 4.93608665 1.56067610 4.55651760 +4 +Lattice="3.78855043 -1.7e-07 -1.7e-07 0.0 2.94502229 -1.3e-07 0.0 0.0 6.01983613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.890321731567383 pbc="T T T" +Sc 0.47007731 1.80656821 5.38149387 0.00439921 0.00655317 0.04033055 +Li 2.36824155 0.33567027 2.11773152 -0.00088833 -0.00719559 -0.16720557 +S 0.47282238 1.80571106 1.66352298 -0.00035387 0.00394017 0.00932026 +S 2.36446850 1.80539780 4.04211275 -0.00315710 -0.00329792 0.11755478 +4 +Lattice="3.91985741 -0.00018416 0.00013519 -6.289e-05 3.77598548 0.00026527 0.00016114 0.00122947 6.71550626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.145118713378906 pbc="T T T" +Sc 0.48800393 2.31657576 6.04853822 -0.00023316 -0.00014507 0.06289238 +Li 2.44863320 0.43058354 2.34562665 -0.00016080 -0.00003373 -0.02694992 +S 0.48793093 2.31537497 1.65199254 0.00039092 0.00033544 0.19893366 +S 2.44798266 2.31659052 4.68541797 0.00000300 -0.00015663 -0.23487629 12 -Lattice="5.49568067 0.21787337 0.22705329 0.0 5.49999771 0.22705329 0.0 0.0 5.50468237" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.11673489 stress="-0.14959057483333363 -0.06560379834872197 0.022676634203948557 -0.06560379834872197 -0.16830487574794104 0.013755476446158365 0.022676634203948557 0.013755476446158365 -0.18897211489631044" free_energy=-62.21674396 pbc="T T T" -Li 4.67740355 1.58539245 0.51419135 -0.00017963 -0.00213174 -0.00101484 -Li 0.22023561 4.15140805 2.89003241 -0.00159690 -0.00162683 0.00270101 -Li 3.89224335 4.15900211 4.56911616 -0.00434282 -0.00788887 0.00411393 -S 0.25170630 2.76506721 4.64619174 -0.00091968 0.00103960 0.00075756 -S 2.98813798 0.94371076 5.08805017 -0.00136169 0.00032748 -0.00023131 -S 0.64421946 -0.11867410 0.87099424 0.00081076 0.00094336 0.00249499 -S -0.67226804 2.72573106 1.80966315 0.00069016 0.00140390 -0.00256473 -S 2.25213917 3.83342547 3.27409817 -0.00075819 -0.00006431 -0.00151048 -S 3.26230980 1.16651860 2.74739496 0.00394010 0.00115022 0.00139937 -Sc 3.43820159 -0.61448480 1.32754711 0.00119895 0.00215854 0.00008668 -Sc 1.66122226 2.33093125 1.17518245 0.00254485 0.00022738 -0.00067413 -Sc 1.00278954 0.62342907 3.80337722 -0.00002590 0.00446126 -0.00555806 +Lattice="5.18011092 1.13398334 1.57281204 0.0 4.69614806 -2.5606535 0.0 0.0 6.53240918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.4811668395996094 pbc="T T T" +Li 4.71929478 3.28871225 4.72749001 -0.20503147 0.07394414 3.47368860 +Li 2.03600323 3.10581904 3.86433903 -11.43672562 -2.04720330 15.75081444 +Li 4.17400362 1.61772131 2.59211339 2.40560746 -7.08009815 -4.12603855 +S 1.55403328 0.34019500 3.73804820 -1.85344481 -1.29972196 -3.58632445 +S 3.62607764 5.02032159 3.40555661 2.06226969 4.84288263 4.98604727 +S 0.51801109 4.33993159 3.11511031 -18.52567101 1.31592345 6.76565742 +S 0.00000000 0.00000000 2.61296367 -0.58041406 -1.31754076 -1.93423867 +S 1.55403328 1.74903942 2.54652153 -0.91298723 2.61485553 -5.13335514 +S 3.10806655 1.61961962 4.06878157 0.77017808 -0.95869803 5.67407274 +Sc 4.66209983 3.36865904 2.69585760 31.59277725 8.04248428 -7.65207815 +Sc 2.07204437 4.21051178 2.67764759 -0.38770866 17.41464233 -8.49658966 +Sc 3.10806655 3.02846403 2.87725490 -2.92885208 -21.60146904 -5.72165775 12 -Lattice="6.76531046 1.48462517 0.14564153 1.217745 6.61873557 0.20129268 -0.18330173 -0.13232822 6.84293746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.19687143 stress="2.361911883416743e-07 2.9579198313564612e-06 -1.874116099947025e-05 2.9579198313564612e-06 2.1832424431792085e-06 -2.4669920586073755e-05 -1.874116099947025e-05 -2.4669920586073755e-05 1.830940460568728e-06" free_energy=-72.19687325 pbc="T T T" -Li 5.88269027 2.97130375 0.70372269 -0.00286369 -0.00344896 0.00686744 -Li 1.75713752 4.06734159 3.80218713 0.00002175 0.00176129 -0.00639665 -Li 5.65820753 5.78238550 5.17330225 -0.00028590 -0.00031546 -0.00036977 -S 0.66598978 3.00280091 5.60894406 0.00111132 0.00011797 -0.00071901 -S 3.95055180 1.44914547 6.66460380 0.00143186 0.00038440 -0.00383793 -S 1.22212854 0.26258334 0.58595904 -0.00056882 -0.00057813 0.00472063 -S 6.62022245 5.16580084 2.22457834 0.00021342 -0.00053541 0.00087071 -S 3.55863605 5.60780531 4.10050328 0.00026366 -0.00033578 0.00492517 -S 3.22166021 2.22140349 3.05923113 0.00102019 0.00275682 -0.00492516 -Sc 4.60728542 6.67434959 2.06409277 -0.00030237 -0.00018176 0.00008669 -Sc 1.80884375 2.67710803 1.00722215 -0.00046184 0.00022910 -0.00178150 -Sc 2.08577114 1.07631672 5.10204692 0.00042042 0.00014592 0.00055940 -4 -Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.15413543 stress="-0.7305831632691866 0.025975985680791683 0.056694832860963947 0.025975985680791683 -1.1921408628945587 0.13516171066824745 0.056694832860963947 0.13516171066824745 -0.08994049214627013" free_energy=-7.18487902 pbc="T T T" -Li 0.64285164 2.19099215 1.92521675 1.33554829 1.17571959 -0.82066611 -S 2.16943644 0.05983059 2.12055835 -6.62076306 -8.49969808 2.00980730 -S 0.23785377 0.31830010 1.43367716 -1.48904590 -0.28629448 -3.14851396 -Sc 2.53877546 1.83155669 1.98436849 6.77426067 7.61027298 1.95937277 -4 -Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.82607681 stress="-1.2470012029213104 0.020613459834103207 0.18491124902451206 0.020613459834103207 -1.0587823425690572 0.11667143350691439 0.18491124902451206 0.11667143350691439 -0.007332301169226998" free_energy=-6.86761697 pbc="T T T" -Li 0.94380624 2.08165032 1.80833776 0.00015507 0.00021121 0.00000761 -S 1.80935006 0.00499360 1.93915706 -0.00002291 0.00024859 -0.00077807 -S 0.07850528 0.49381182 2.13847370 -0.00031628 -0.00069576 0.00048315 -Sc 2.75725573 1.82022379 1.57785225 0.00018412 0.00023596 0.00028731 -4 -Lattice="3.62682209 -0.52263253 -0.46100045 0.0 3.66428482 -0.46100045 0.0 0.0 3.69317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.82607681 stress="-1.2470012029213104 0.020613459834103207 0.18491124902451206 0.020613459834103207 -1.0587823425690572 0.11667143350691439 0.18491124902451206 0.11667143350691439 -0.007332301169226998" free_energy=-6.86761697 pbc="T T T" -Li 0.94380624 2.08165032 1.80833776 0.00015507 0.00021121 0.00000761 -S 1.80935006 0.00499360 1.93915706 -0.00002291 0.00024859 -0.00077807 -S 0.07850528 0.49381182 2.13847370 -0.00031628 -0.00069576 0.00048315 -Sc 2.75725573 1.82022379 1.57785225 0.00018412 0.00023596 0.00028731 -4 -Lattice="2.67305661 -1.54329016 -1.3e-07 0.0 3.08658001 -1.3e-07 0.0 0.0 5.97664008" Properties=species:S:1:pos:R:3:forces:R:3 energy=47.04990028 stress="-1.609758795096007 0.23165449773863034 0.3829028706421129 0.23165449773863034 -1.5253618000615379 0.7838421324441286 0.3829028706421129 0.7838421324441286 -0.9554510062727287" free_energy=47.03583797 pbc="T T T" -Li 1.94256993 1.10344969 0.64012934 0.07537302 -0.12315242 -0.80354975 -S 0.04100643 0.12960190 2.90959370 26.40181805 39.62479929 -45.21126958 -S 1.58109943 -0.34901919 2.65540543 0.89620118 12.87981773 -18.32079732 -Sc 2.40575095 1.08030314 3.58598442 -27.37339225 -52.38146460 64.33561665 -4 -Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.39718917 stress="-0.29622967633432096 -0.007998124154128214 0.010492496377587889 -0.007998124154128214 -0.7762209472942024 -0.24497764846550932 0.010492496377587889 -0.24497764846550932 -0.21087121266399647" free_energy=-14.39718917 pbc="T T T" -Sc 3.18035011 1.41486708 2.26042389 6.35397970 2.57019609 3.21379835 -Li 1.33959237 -0.19058998 2.35609029 -1.93678715 -5.24497793 0.67292418 -S 1.06227315 1.51557216 2.66046634 -5.36224362 2.89334593 4.50333134 -S 2.90222360 -0.17255316 1.28443047 0.94505107 -0.21856409 -8.39005387 -4 -Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.80804585 stress="-0.060735712403175275 -0.01670120729675798 0.04841142109617781 -0.01670120729675798 -0.12705339489247902 -0.03784251273104085 0.04841142109617781 -0.03784251273104085 -0.09341584159133924" free_energy=-21.815424 pbc="T T T" -Sc 3.34188588 1.44763067 2.58294092 0.00313621 0.00137369 -0.00764936 -Li 1.19479329 -0.26188233 1.93746005 -0.00072568 0.00364460 0.00042626 -S 1.07261896 1.17949257 3.37025220 0.00259361 -0.00202095 0.00663480 -S 2.87514110 0.20205515 0.67075775 -0.00500414 -0.00299734 0.00058829 -4 -Lattice="3.6277795 -0.65850479 1.20752467 0.0 3.49678487 1.32964871 0.0 0.0 5.84340475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.80804585 stress="-0.060735712403175275 -0.01670120729675798 0.04841142109617781 -0.01670120729675798 -0.12705339489247902 -0.03784251273104085 0.04841142109617781 -0.03784251273104085 -0.09341584159133924" free_energy=-21.815424 pbc="T T T" -Sc 3.34188588 1.44763067 2.58294092 0.00313621 0.00137369 -0.00764936 -Li 1.19479329 -0.26188233 1.93746005 -0.00072568 0.00364460 0.00042626 -S 1.07261896 1.17949257 3.37025220 0.00259361 -0.00202095 0.00663480 -S 2.87514110 0.20205515 0.67075775 -0.00500414 -0.00299734 0.00058829 -4 -Lattice="4.28456122 -1.9e-07 -1.9e-07 0.0 4.28456122 -1.9e-07 0.0 0.0 3.62063584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58058334 stress="-0.20720917578002898 0.07467633692611177 0.03232252226607949 0.07467633692611177 -0.18379243005241588 0.06845999667329562 0.03232252226607949 0.06845999667329562 -0.10347192072820441" free_energy=-19.59000616 pbc="T T T" -Sc 0.66308726 1.67761113 3.40464131 -2.23349700 -3.46721546 3.46029354 -Li 3.67699210 3.55490032 1.43166379 -5.28002532 1.32614710 -0.42193436 -S 1.09629346 3.01770284 1.80061751 3.09023606 4.52423737 -3.07574028 -S 2.57073673 1.28536847 2.17238166 4.42328626 -2.38316900 0.03738109 -4 -Lattice="4.28456122 -1.9e-07 -1.9e-07 0.0 4.28456122 -1.9e-07 0.0 0.0 3.62063584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69119581 stress="-0.0775704154626496 -3.5792558233290136e-07 0.00017437191154399847 -3.5792558233290136e-07 -0.07784445557427024 -6.0962248938091607e-05 0.00017437191154399847 -6.0962248938091607e-05 -0.0581065662433114" free_energy=-23.69129899 pbc="T T T" -Sc 0.93432265 1.31326977 3.56014715 -0.00645685 -0.00076974 -0.00166276 -Li 3.06904397 3.45471471 1.75021142 0.00849782 -0.00175518 -0.00056866 -S 0.92810061 3.45541105 1.05487821 0.00359405 -0.00120876 -0.00376668 -S 3.07564228 1.31218727 2.44406752 -0.00563502 0.00373368 0.00599810 -4 -Lattice="4.37118009 1e-07 -0.00051181 1.8e-07 4.37373221 8.959e-05 -0.00017877 -5.93e-06 4.23346438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.19902349 stress="-6.658641663784288e-06 -1.116605982620515e-08 -5.336346747920291e-06 -1.116605982620515e-08 -1.0578259462765967e-05 3.7289272121676936e-07 -5.336346747920291e-06 3.7289272121676936e-07 -6.284088701140033e-06" free_energy=-24.19902352 pbc="T T T" -Sc 0.94943476 1.34009520 4.16317050 -0.00040239 -0.00002040 0.00054038 -Li 3.13504665 3.52695264 2.04622704 -0.00046825 -0.00015326 0.00035895 -S 0.94922127 3.52694165 1.05045638 0.00061166 0.00000468 -0.00056102 -S 3.13484816 1.34003555 3.03975633 0.00025898 0.00016898 -0.00033831 -4 -Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.19357004 stress="-0.06493503116906797 -0.0037160326600117126 -0.09950701912027302 -0.0037160326600117126 -0.16760771954462414 0.001483519775000327 -0.09950701912027302 0.001483519775000327 -0.12458453651653734" free_energy=-18.23586847 pbc="T T T" -Sc 1.61050804 1.29536873 0.74860692 -3.75080152 -0.67714702 -5.89979102 -Li 0.45857662 3.37635913 2.61151288 -0.66623369 0.02058994 0.56958610 -S 2.85450916 1.44754108 2.44491497 4.38354638 -0.73723184 6.80852026 -S 2.50962290 3.34616397 1.67308218 0.03348883 1.39378892 -1.47831534 -4 -Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.97233716 stress="0.013948523321256045 -0.005330265839065725 -0.007538683621515494 -0.005330265839065725 -0.17347407043751564 -0.0009842739118316314 -0.007538683621515494 -0.0009842739118316314 -0.0018227241441969245" free_energy=-19.03308561 pbc="T T T" -Sc 0.98700675 0.89557704 0.68457243 0.00431233 0.00236278 0.00093542 -Li 0.61297255 3.05064721 2.83708482 -0.00516219 -0.00212085 0.00128087 -S 3.15038818 1.70871121 2.00234839 0.00665099 -0.00214785 -0.00416392 -S 2.68284920 3.81049744 1.95411127 -0.00580113 0.00190592 0.00194763 -4 -Lattice="4.18270483 -1.8e-07 -1.8e-07 0.0 4.18270483 -1.8e-07 0.0 0.0 4.18270483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.97233716 stress="0.013948523321256045 -0.005330265839065725 -0.007538683621515494 -0.005330265839065725 -0.17347407043751564 -0.0009842739118316314 -0.007538683621515494 -0.0009842739118316314 -0.0018227241441969245" free_energy=-19.03308561 pbc="T T T" -Sc 0.98700675 0.89557704 0.68457243 0.00431233 0.00236278 0.00093542 -Li 0.61297255 3.05064721 2.83708482 -0.00516219 -0.00212085 0.00128087 -S 3.15038818 1.70871121 2.00234839 0.00665099 -0.00214785 -0.00416392 -S 2.68284920 3.81049744 1.95411127 -0.00580113 0.00190592 0.00194763 -4 -Lattice="3.1464288 -1.7e-07 -0.69768436 0.0 4.87305199 -2.1e-07 0.0 0.0 4.36267457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.43935168 stress="-0.2431921533004559 -0.061022323800469735 0.08343248371908836 -0.061022323800469735 -0.5948103538074047 0.26701617126106053 0.08343248371908836 0.26701617126106053 -0.310598815810657" free_energy=-12.45552143 pbc="T T T" -Sc 2.13104662 1.79259967 1.35126706 0.91763281 13.04975814 -14.81361240 -Li 0.30876353 4.50011911 2.26303721 0.48729916 0.12772286 -4.87526182 -S 2.50453080 3.56889630 2.71198532 0.25427384 -6.93870969 6.08079998 -S 1.88785728 0.48730529 2.59994794 -1.65920581 -6.23877131 13.60807424 -4 -Lattice="3.1464288 -1.7e-07 -0.69768436 0.0 4.87305199 -2.1e-07 0.0 0.0 4.36267457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.76096886 stress="-0.08709817299064161 -0.025881633186792288 0.029924971321863395 -0.025881633186792288 -0.12765956831143396 -0.004449805943641941 0.029924971321863395 -0.004449805943641941 0.04444812706381991" free_energy=-19.84934993 pbc="T T T" -Sc 2.32075066 1.96430764 0.85693070 0.00402639 -0.00398031 -0.00616890 -Li 0.41280787 4.26867511 1.96391883 -0.00342966 0.00412552 0.00720796 -S 2.33453243 3.34470136 3.08584365 0.00380942 -0.00108067 0.00539863 -S 1.76410723 0.77123626 3.01954435 -0.00440616 0.00093546 -0.00643769 -4 -Lattice="3.44684078 0.16512473 -1.19075935 -0.24880226 6.75834652 0.14357759 -0.71118957 -0.10856272 3.6073837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.48864201 stress="4.25872710375278e-05 3.6932694705315228e-06 1.6907761384305927e-05 3.6932694705315228e-06 -1.382909331740013e-05 8.434151281806047e-08 1.6907761384305927e-05 8.434151281806047e-08 -1.8698419144976203e-05" free_energy=-23.50111018 pbc="T T T" -Sc 2.12834558 2.82747620 0.32070406 0.00006636 0.00006974 -0.00021247 -Li -0.41057710 6.07786797 1.78536426 -0.00004191 -0.00002834 0.00097695 -S 1.70154607 4.45249724 2.16094443 -0.00018893 -0.00043949 -0.00053319 -S 1.83472824 1.09361789 2.08583239 0.00016448 0.00039809 -0.00023129 -4 -Lattice="4.29503979 -2e-07 -0.19287148 0.0 4.25855852 -1.9e-07 0.0 0.0 3.87348239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.62527818 stress="-0.14366291042561194 0.0012031662645516992 -0.019308522935850347 0.0012031662645516992 0.0195693366529993 -0.01294834577578677 -0.019308522935850347 -0.01294834577578677 0.004133000116237871" free_energy=-19.64363816 pbc="T T T" -Sc 3.49327724 1.34765168 -0.12224298 0.77520073 0.34541401 1.05094206 -Li 1.38542212 2.02919000 1.99763994 -0.22575538 0.48804919 -0.24643435 -S 4.17452974 3.80642210 1.75629790 -0.27937520 0.07194377 -0.51647881 -S 2.14751989 0.00000011 2.42052519 -0.27007016 -0.90540697 -0.28802891 -4 -Lattice="4.29503979 -2e-07 -0.19287148 0.0 4.25855852 -1.9e-07 0.0 0.0 3.87348239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.66369091 stress="-0.12042274760173557 0.02654491609593209 -0.00962340217041819 0.02654491609593209 -0.016407583239402116 0.004066905224685201 -0.00962340217041819 0.004066905224685201 -0.0005671098980000796" free_energy=-19.71516978 pbc="T T T" -Sc 3.42362484 1.14477911 0.04936809 0.00004949 -0.00069588 -0.00128119 -Li 1.35791604 2.12952355 2.06830395 0.00469515 0.00288283 0.00620127 -S 4.25336051 3.83463483 1.85117636 -0.00169766 -0.00345292 -0.00300006 -S 2.16584756 0.07432639 2.08337165 -0.00304698 0.00126597 -0.00192002 -4 -Lattice="6.76414872 -0.07936117 0.38514714 0.03894099 3.224367 -0.02949757 0.48685852 0.02375622 3.28518106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.45258652 stress="6.0426234375869885e-06 3.4767515189546324e-06 2.7248743636142317e-06 3.4767515189546324e-06 5.2431859827073574e-06 6.30448595296342e-06 2.7248743636142317e-06 6.30448595296342e-06 4.447955304978571e-06" free_energy=-23.48349144 pbc="T T T" -Sc 5.27207251 1.29860274 0.38550351 -0.00020143 -0.00005564 -0.00069726 -Li 2.15003745 1.35194917 2.00386160 -0.00026029 0.00011708 0.00298669 -S 0.28767916 2.98253007 1.51319367 0.00027624 -0.00034137 -0.00214553 -S 4.09438592 2.94269638 2.19703926 0.00018547 0.00027993 -0.00014391 -4 -Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.85346287 stress="-0.688907385615747 -0.08314393485125557 -0.1269547597120948 -0.08314393485125557 -0.45545931312843185 0.08450635323987872 -0.1269547597120948 0.08450635323987872 -0.23710920233021043" free_energy=-12.88423047 pbc="T T T" -Li 0.76883916 2.91696392 0.01618954 1.43021182 -0.27366847 0.59754091 -S 2.32618680 1.75980618 2.31802598 7.32165383 6.78964622 6.50825792 -S 0.88098738 1.43773746 1.50390026 -7.30970634 1.40696684 -9.42541210 -Sc 3.42715894 0.00000015 2.28477278 -1.44215932 -7.92294459 2.31961326 -4 -Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.54058797 stress="-0.3509463700819969 0.18112993003548888 0.03642057295210284 0.18112993003548888 -0.25102617348091066 0.019130462517107278 0.03642057295210284 0.019130462517107278 -0.21460722705984453" free_energy=-15.5936966 pbc="T T T" -Li 0.85673623 2.47556919 -0.60963636 -0.00332202 -0.00646633 -0.00530222 -S 2.33598562 1.66041160 2.53309193 0.00217064 0.00253591 0.00217231 -S 0.38737094 1.72970176 1.11200030 -0.00666647 -0.00114637 0.00101739 -Sc 3.82307950 0.24882516 3.08743268 0.00781785 0.00507679 0.00211252 -4 -Lattice="3.80795438 -1.7e-07 -1.7e-07 0.0 3.80795438 -1.7e-07 0.0 0.0 3.80795438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.54058797 stress="-0.3509463700819969 0.18112993003548888 0.03642057295210284 0.18112993003548888 -0.25102617348091066 0.019130462517107278 0.03642057295210284 0.019130462517107278 -0.21460722705984453" free_energy=-15.5936966 pbc="T T T" -Li 0.85673623 2.47556919 -0.60963636 -0.00332202 -0.00646633 -0.00530222 -S 2.33598562 1.66041160 2.53309193 0.00217064 0.00253591 0.00217231 -S 0.38737094 1.72970176 1.11200030 -0.00666647 -0.00114637 0.00101739 -Sc 3.82307950 0.24882516 3.08743268 0.00781785 0.00507679 0.00211252 -4 -Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.12355119 stress="-0.34859021379373756 -0.09558194588030779 0.14986747690158284 -0.09558194588030779 -0.49628118910696317 0.2559665109987854 0.14986747690158284 0.2559665109987854 -0.44734103152255916" free_energy=-14.14550957 pbc="T T T" -Li 2.48983695 3.34860884 2.09111076 0.63313983 0.50635528 -2.08536180 -S 1.66847154 0.03531488 2.51535403 -7.46760634 -17.74831999 13.27599874 -S 2.24716726 1.20714212 1.57451748 8.40647203 14.50042806 -13.06953486 -Sc 0.28754060 1.82169322 2.60622144 -1.57200552 2.74153665 1.87889791 -4 -Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.23403349 stress="-0.27954417339229726 -0.03747802967566558 0.014111076760507928 -0.03747802967566558 -0.09316419519682459 0.09681942383639607 0.014111076760507928 0.09681942383639607 -0.2580641818962186" free_energy=-21.25684509 pbc="T T T" -Li 2.37671301 3.80508494 1.83600323 -0.00243274 0.00256737 -0.00431512 -S 1.50040783 -0.68925146 2.91419198 -0.00309279 -0.00134790 0.00107143 -S 2.41219926 1.49108599 1.48572852 0.00134372 -0.00323219 0.00169427 -Sc 0.40369624 1.80583962 2.55127994 0.00418181 0.00201273 0.00154941 -4 -Lattice="2.87540597 -0.19732598 1.0588911 0.0 4.50490156 1.02662088 0.0 0.0 4.17936794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.23403349 stress="-0.27954417339229726 -0.03747802967566558 0.014111076760507928 -0.03747802967566558 -0.09316419519682459 0.09681942383639607 0.014111076760507928 0.09681942383639607 -0.2580641818962186" free_energy=-21.25684509 pbc="T T T" -Li 2.37671301 3.80508494 1.83600323 -0.00243274 0.00256737 -0.00431512 -S 1.50040783 -0.68925146 2.91419198 -0.00309279 -0.00134790 0.00107143 -S 2.41219926 1.49108599 1.48572852 0.00134372 -0.00323219 0.00169427 -Sc 0.40369624 1.80583962 2.55127994 0.00418181 0.00201273 0.00154941 -16 -Lattice="7.35188091 -5e-07 -3.32090749 0.0 7.30939955 -3.2e-07 0.0 0.0 5.89674074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.82930131 stress="-0.02981389439832725 -0.00715003223195204 -0.007165956755920726 -0.00715003223195204 -0.04179432398443347 -0.01255153614709393 -0.007165956755920726 -0.01255153614709393 -0.094284634564554" free_energy=-74.93485273 pbc="T T T" -Sc 1.29730761 6.69553372 -0.50179642 -0.51165219 -0.80092836 -0.36487134 -Sc 2.45062695 4.87293289 3.31558619 0.43897857 -2.15783448 -0.99190884 -Sc 6.12656740 0.60911619 -2.76742292 0.35770147 1.63041487 2.27107718 -Sc 5.51391068 1.82734951 0.45768967 -0.59238736 -1.06141863 -4.00099737 -S 4.90125396 3.04558284 -1.72254343 -1.16435857 -2.27222776 0.06475149 -S 3.67594046 5.48204941 -0.67766384 -0.07264803 1.32720591 -1.66339273 -S 5.51391068 4.26381600 0.45768957 -0.23328022 -0.85123386 0.19816325 -S 1.83797023 3.04558305 1.13535322 0.48173606 -1.18692695 0.59116448 -S 6.73922419 5.48204920 -3.04416545 0.19593947 1.01960638 2.06181630 -S 2.45062695 6.09116610 1.35000591 0.40141559 1.49276048 2.76624487 -S 6.12656740 6.70028253 1.16373732 0.57181877 0.84641494 -2.78130000 -S 6.12656740 3.04558275 2.14652757 1.78895359 -0.11088750 1.91392879 -Li 3.67594046 0.60911635 -1.16905873 0.10662278 -0.17655329 -0.00158645 -Li 1.22531351 1.82734980 4.85186103 -0.08487760 2.02167445 0.31580654 -Li 0.61265672 -0.00000004 2.67162809 0.28494649 -0.09627517 -0.30701027 -Li 3.67594046 1.21823303 2.27070671 -1.96890883 0.37620896 -0.07188590 -16 -Lattice="7.35188091 -5e-07 -3.32090749 0.0 7.30939955 -3.2e-07 0.0 0.0 5.89674074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.82930131 stress="-0.02981389439832725 -0.00715003223195204 -0.007165956755920726 -0.00715003223195204 -0.04179432398443347 -0.01255153614709393 -0.007165956755920726 -0.01255153614709393 -0.094284634564554" free_energy=-74.93485273 pbc="T T T" -Sc 1.29730761 6.69553372 -0.50179642 -0.51165219 -0.80092836 -0.36487134 -Sc 2.45062695 4.87293289 3.31558619 0.43897857 -2.15783448 -0.99190884 -Sc 6.12656740 0.60911619 -2.76742292 0.35770147 1.63041487 2.27107718 -Sc 5.51391068 1.82734951 0.45768967 -0.59238736 -1.06141863 -4.00099737 -S 4.90125396 3.04558284 -1.72254343 -1.16435857 -2.27222776 0.06475149 -S 3.67594046 5.48204941 -0.67766384 -0.07264803 1.32720591 -1.66339273 -S 5.51391068 4.26381600 0.45768957 -0.23328022 -0.85123386 0.19816325 -S 1.83797023 3.04558305 1.13535322 0.48173606 -1.18692695 0.59116448 -S 6.73922419 5.48204920 -3.04416545 0.19593947 1.01960638 2.06181630 -S 2.45062695 6.09116610 1.35000591 0.40141559 1.49276048 2.76624487 -S 6.12656740 6.70028253 1.16373732 0.57181877 0.84641494 -2.78130000 -S 6.12656740 3.04558275 2.14652757 1.78895359 -0.11088750 1.91392879 -Li 3.67594046 0.60911635 -1.16905873 0.10662278 -0.17655329 -0.00158645 -Li 1.22531351 1.82734980 4.85186103 -0.08487760 2.02167445 0.31580654 -Li 0.61265672 -0.00000004 2.67162809 0.28494649 -0.09627517 -0.30701027 -Li 3.67594046 1.21823303 2.27070671 -1.96890883 0.37620896 -0.07188590 -4 -Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.56190635 stress="-0.815421148011549 0.19849786170341305 0.1940742605049003 0.19849786170341305 -0.9693480386791075 -0.1222239102841364 0.1940742605049003 -0.1222239102841364 -0.24435346059070395" free_energy=-9.58850386 pbc="T T T" -Li 1.40156914 -0.35867956 3.07924506 -1.74145500 0.68224936 4.18174327 -S 1.97634136 0.94911504 1.83656045 17.91628099 -21.77142094 -8.71945926 -S 0.92281785 2.00095711 2.23385766 -19.49986227 18.49636461 9.74123931 -Sc 2.79326305 -1.20951826 1.45671954 3.32503628 2.59280697 -5.20352332 -4 -Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.32139039 stress="-0.24809266856704343 0.027623537702042594 -3.0966130297936253e-05 0.027623537702042594 -0.21863413645687374 -4.806357114457777e-05 -3.0966130297936253e-05 -4.806357114457777e-05 -0.32094399205703356" free_energy=-20.33619939 pbc="T T T" -Li 1.55110271 -0.01420453 3.06175268 0.00401437 -0.00552074 0.00027110 -S 1.91011564 0.57163331 1.24082261 -0.00230783 0.00106602 0.00135115 -S 0.55864280 2.26052642 3.06223315 0.00179613 0.00570771 -0.00030773 -Sc 3.07413026 -1.43608083 1.24157420 -0.00350267 -0.00125299 -0.00131452 -4 -Lattice="3.49157881 -2.01586424 -1.8e-07 0.0 4.03172807 -1.8e-07 0.0 0.0 3.6417979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.32139039 stress="-0.24809266856704343 0.027623537702042594 -3.0966130297936253e-05 0.027623537702042594 -0.21863413645687374 -4.806357114457777e-05 -3.0966130297936253e-05 -4.806357114457777e-05 -0.32094399205703356" free_energy=-20.33619939 pbc="T T T" -Li 1.55110271 -0.01420453 3.06175268 0.00401437 -0.00552074 0.00027110 -S 1.91011564 0.57163331 1.24082261 -0.00230783 0.00106602 0.00135115 -S 0.55864280 2.26052642 3.06223315 0.00179613 0.00570771 -0.00030773 -Sc 3.07413026 -1.43608083 1.24157420 -0.00350267 -0.00125299 -0.00131452 -4 -Lattice="4.37108469 -1.9e-07 -1.9e-07 0.0 3.41554612 -1.5e-07 0.0 0.0 6.02743994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.28818584 stress="-0.05018203469967898 0.0025352244111337867 -0.008756664663471789 0.0025352244111337867 -0.015526255948972091 0.0019407336741984246 -0.008756664663471789 0.0019407336741984246 -0.07169731294833286" free_energy=-16.30536672 pbc="T T T" -Sc 1.68189736 2.24558249 3.50298042 1.33087687 -0.59927897 1.92228927 -S 3.93397622 0.68310905 0.60274379 0.05010577 0.03176873 -1.24191210 -S 3.93397622 2.39088211 3.01371969 -1.40546261 0.47376894 -0.43831736 -Na 1.74843374 2.39088228 0.60274399 0.02447997 0.09374130 -0.24205982 -4 -Lattice="4.37108469 -1.9e-07 -1.9e-07 0.0 3.41554612 -1.5e-07 0.0 0.0 6.02743994" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.03218439 stress="-0.10991747276406146 5.805789373805348e-07 3.88097037447421e-08 5.805789373805348e-07 -0.007748142351372901 8.62376832905038e-07 3.88097037447421e-08 8.62376832905038e-07 -0.05925447371251518" free_energy=-16.07035814 pbc="T T T" -Sc 1.73176426 2.34055885 3.43745545 0.00028573 -0.00530482 0.00058405 -S 3.91752993 0.65921656 0.42315610 -0.00048193 0.00632277 0.00063067 -S 3.91732527 2.33717313 3.43759567 -0.00084440 -0.00437739 -0.00055841 -Na 1.73166403 2.37350739 0.42398067 0.00104060 0.00335945 -0.00065631 -4 -Lattice="4.64400742 -9.5e-06 -1.07e-06 -7.57e-06 3.20932674 2.768e-05 -1.62e-06 8.747e-05 8.24776712" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.06260721 stress="2.6127269276403615e-06 -1.1259682463093398e-07 -2.2488157380557378e-08 -1.1259682463093398e-07 -8.65938238012267e-06 -1.2183425813724122e-07 -2.2488157380557378e-08 -1.2183425813724122e-07 5.558063876599041e-07" free_energy=-17.10778414 pbc="T T T" -Sc 1.83971920 2.19664041 4.70372885 -0.00002433 -0.00045109 -0.00021972 -S 4.16214674 0.62389813 0.57953155 0.00018296 0.00036500 0.00013090 -S 4.16172900 2.19543021 4.70389343 -0.00030501 -0.00060754 0.00018571 -Na 1.84011407 2.22904332 0.57971616 0.00014638 0.00069363 -0.00009689 -4 -Lattice="5.34904397 -2.3e-07 -2.3e-07 0.0 5.11678715 -2.2e-07 0.0 0.0 3.35705113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.27591072 stress="-0.11087763557634357 0.07465131831737687 -0.054102205078188095 0.07465131831737687 -0.08946871908443217 0.05732913594391154 -0.054102205078188095 0.05732913594391154 -0.2001141619704254" free_energy=-18.27613489 pbc="T T T" -Sc 5.25165692 3.13471515 0.58833255 0.58674137 -2.31024778 0.06169113 -S 1.06980879 2.04671481 2.01423054 3.76491775 -3.17123922 2.48709920 -S 4.27923518 4.09342954 2.34993543 -4.78922768 4.95833139 -2.62155068 -Na 2.13961732 -0.00000004 0.33570532 0.43756855 0.52315562 0.07276035 -4 -Lattice="5.34904397 -2.3e-07 -2.3e-07 0.0 5.11678715 -2.2e-07 0.0 0.0 3.35705113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.61258739 stress="0.002354924401603152 -0.011201003788857683 -0.00011560995685201801 -0.011201003788857683 0.01453604538828632 0.00017179631535414803 -0.00011560995685201801 0.00017179631535414803 -0.024087109323022275" free_energy=-20.61277737 pbc="T T T" -Sc 4.98494942 2.73325485 0.48351403 -0.00660752 0.00078086 -0.00004854 -S 1.37693004 2.21001691 2.16019635 -0.00186163 0.00040824 0.00466366 -S 4.34889743 4.45889125 2.16397606 0.00260569 -0.00428342 -0.00634365 -Na 2.02954138 -0.12730355 0.48051741 0.00586346 0.00309432 0.00172853 -4 -Lattice="5.19832572 0.14798981 0.00090912 0.13846281 5.20090617 -0.00046308 0.00049297 -0.00028045 3.45778549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.74101876 stress="-5.015888944870066e-06 -5.3079353983792695e-06 -8.646006826065903e-06 -5.3079353983792695e-06 -2.657841803904071e-05 -8.628330872221402e-06 -8.646006826065903e-06 -8.628330872221402e-06 -6.5465940919564315e-06" free_energy=-20.74103627 pbc="T T T" -Sc 4.92987049 2.95538766 0.49799089 0.00046326 0.00052748 -0.00007039 -S 1.42197953 2.20616083 2.22554562 -0.00050346 -0.00068008 0.00021594 -S 4.32689246 4.64452766 2.22715796 -0.00040638 -0.00072181 -0.00030253 -Na 2.09281763 5.17420637 0.49705528 0.00044657 0.00087442 0.00015698 -4 -Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.99855772 stress="-0.7136102640101638 0.01839469871011115 0.007251121667347201 0.01839469871011115 -0.8023540215735496 0.002570700144122338 0.007251121667347201 0.002570700144122338 -0.1076325528417048" free_energy=-13.01819818 pbc="T T T" -Li 1.15162829 -0.28432642 4.21286661 -1.25297015 0.11314818 2.10902993 -S 1.68098977 1.48090582 1.90982340 -6.46083653 0.72319745 -3.99152081 -S 0.26403084 3.40688431 2.15343474 6.65371657 -0.62516670 -1.33245981 -Sc 2.60978694 -0.37669016 2.54437541 1.06009011 -0.21117893 3.21495068 -4 -Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.96025168 stress="-0.4523323111456552 0.007292077208170931 0.007001061670965559 0.007292077208170931 -0.44173419573218625 0.0099134232916651 0.007001061670965559 0.0099134232916651 -0.11678228252174482" free_energy=-15.02102093 pbc="T T T" -Li 0.65282842 -0.29603112 4.05232095 -0.00478038 0.00257056 0.00032140 -S 1.68448711 1.50912763 2.02084729 0.00880988 0.00052495 -0.00367450 -S 0.58921033 3.37864712 1.82433354 -0.00332708 -0.00072079 0.00430444 -Sc 2.77990998 -0.36497011 2.92299837 -0.00070242 -0.00237471 -0.00095134 -4 -Lattice="3.26223368 -1.88345175 -1.6e-07 0.0 3.76690312 -1.6e-07 0.0 0.0 4.24062505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.96025168 stress="-0.4523323111456552 0.007292077208170931 0.007001061670965559 0.007292077208170931 -0.44173419573218625 0.0099134232916651 0.007001061670965559 0.0099134232916651 -0.11678228252174482" free_energy=-15.02102093 pbc="T T T" -Li 0.65282842 -0.29603112 4.05232095 -0.00478038 0.00257056 0.00032140 -S 1.68448711 1.50912763 2.02084729 0.00880988 0.00052495 -0.00367450 -S 0.58921033 3.37864712 1.82433354 -0.00332708 -0.00072079 0.00430444 -Sc 2.77990998 -0.36497011 2.92299837 -0.00070242 -0.00237471 -0.00095134 -16 -Lattice="7.62462436 -3.3e-07 -3.3e-07 0.0 7.43335386 -3.2e-07 0.0 0.0 6.43126861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.07262687 stress="0.008923721732290054 0.0012624047334994044 0.019385948531998456 0.0012624047334994044 -0.004843705712123695 0.006275162282033469 0.019385948531998456 0.006275162282033469 -0.016812188307023385" free_energy=-72.19797763 pbc="T T T" -Sc 6.49537350 4.42273101 3.33214167 -1.89941092 -0.73987950 0.49490665 -Sc 5.71846827 3.09723055 5.89532920 -3.65686090 -0.32827856 0.30690488 -Sc 1.27077075 6.19446147 3.21563398 1.39311135 2.78998881 -0.28766778 -Sc 0.63538534 3.09723077 5.35939033 2.29082129 -1.21959305 -0.22096471 -S 3.17692684 1.85833833 5.89532936 -0.33106508 1.32695871 -0.18457349 -S 3.17692684 6.81390759 1.07187769 -0.39178900 -0.98275310 -0.80334847 -S 3.81231218 -0.00000017 3.21563414 0.12117219 -0.39585281 -0.41184324 -S 3.17692684 6.19446139 5.35939008 -1.06438470 -1.26647661 0.05704110 -S 4.44769752 3.71667674 1.60781680 2.83642608 0.78443696 0.88401872 -S 1.90615609 2.47778451 1.07187793 -1.48892318 0.84333686 -0.56954438 -S 0.00000000 0.61944613 2.14375616 -0.81424537 -1.30179705 0.63674615 -S 5.08308293 0.61944591 4.82345121 1.86374257 1.12921588 0.78402272 -Li 5.71846827 6.19446128 1.60781664 -0.75159560 0.56658060 -0.59373317 -Li 1.90615609 3.71667685 3.21563406 1.52281273 -1.08002599 -1.11250847 -Li 5.08308293 1.23889211 1.07187785 -0.57121134 -0.48327973 1.03255058 -Li 0.00000000 4.33612306 1.07187794 0.94139989 0.35741858 -0.01200710 -16 -Lattice="7.62462436 -3.3e-07 -3.3e-07 0.0 7.43335386 -3.2e-07 0.0 0.0 6.43126861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.07262687 stress="0.008923721732290054 0.0012624047334994044 0.019385948531998456 0.0012624047334994044 -0.004843705712123695 0.006275162282033469 0.019385948531998456 0.006275162282033469 -0.016812188307023385" free_energy=-72.19797763 pbc="T T T" -Sc 6.49537350 4.42273101 3.33214167 -1.89941092 -0.73987950 0.49490665 -Sc 5.71846827 3.09723055 5.89532920 -3.65686090 -0.32827856 0.30690488 -Sc 1.27077075 6.19446147 3.21563398 1.39311135 2.78998881 -0.28766778 -Sc 0.63538534 3.09723077 5.35939033 2.29082129 -1.21959305 -0.22096471 -S 3.17692684 1.85833833 5.89532936 -0.33106508 1.32695871 -0.18457349 -S 3.17692684 6.81390759 1.07187769 -0.39178900 -0.98275310 -0.80334847 -S 3.81231218 -0.00000017 3.21563414 0.12117219 -0.39585281 -0.41184324 -S 3.17692684 6.19446139 5.35939008 -1.06438470 -1.26647661 0.05704110 -S 4.44769752 3.71667674 1.60781680 2.83642608 0.78443696 0.88401872 -S 1.90615609 2.47778451 1.07187793 -1.48892318 0.84333686 -0.56954438 -S 0.00000000 0.61944613 2.14375616 -0.81424537 -1.30179705 0.63674615 -S 5.08308293 0.61944591 4.82345121 1.86374257 1.12921588 0.78402272 -Li 5.71846827 6.19446128 1.60781664 -0.75159560 0.56658060 -0.59373317 -Li 1.90615609 3.71667685 3.21563406 1.52281273 -1.08002599 -1.11250847 -Li 5.08308293 1.23889211 1.07187785 -0.57121134 -0.48327973 1.03255058 -Li 0.00000000 4.33612306 1.07187794 0.94139989 0.35741858 -0.01200710 -4 -Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.83751965 stress="-0.4491737064111328 -0.06456276209320157 0.0659800905952653 -0.06456276209320157 -0.23137088653490856 -0.04739063262082023 0.0659800905952653 -0.04739063262082023 -0.22368984489428395" free_energy=-15.86112328 pbc="T T T" -Li 0.24117119 0.30809623 0.88152519 1.64195419 1.17052813 1.69485853 -S 1.41030005 -0.69740965 2.66475530 5.22744363 -2.68178336 -4.84911415 -S 1.18560430 1.45721749 2.31678449 -1.64178525 2.23304609 2.56816097 -Sc 2.44334366 0.33333834 -0.04510180 -5.22761257 -0.72179087 0.58609466 -4 -Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.82092787 stress="-0.28011449297388225 -0.026589066883730177 -0.0016271339727191208 -0.026589066883730177 -0.06906520559184533 -0.09353479469396588 -0.0016271339727191208 -0.09353479469396588 -0.20329504655196126" free_energy=-19.85858292 pbc="T T T" -Li 0.24191328 0.54901537 1.12156278 0.00351736 0.00760955 -0.00006077 -S 1.65451385 -1.06338909 2.29984038 -0.00717493 -0.00486650 -0.00352106 -S 1.05467877 1.70551307 2.75103146 -0.00095483 -0.00441252 0.00389708 -Sc 2.32931327 0.21010305 -0.35447141 0.00461240 0.00166947 -0.00031526 -4 -Lattice="2.71482629 -3.13523137 -1.97817432 0.0 4.14728315 -1.97817432 0.0 0.0 4.59490274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.82092787 stress="-0.28011449297388225 -0.026589066883730177 -0.0016271339727191208 -0.026589066883730177 -0.06906520559184533 -0.09353479469396588 -0.0016271339727191208 -0.09353479469396588 -0.20329504655196126" free_energy=-19.85858292 pbc="T T T" -Li 0.24191328 0.54901537 1.12156278 0.00351736 0.00760955 -0.00006077 -S 1.65451385 -1.06338909 2.29984038 -0.00717493 -0.00486650 -0.00352106 -S 1.05467877 1.70551307 2.75103146 -0.00095483 -0.00441252 0.00389708 -Sc 2.32931327 0.21010305 -0.35447141 0.00461240 0.00166947 -0.00031526 -4 -Lattice="4.65097924 -2.41332564 -2.36089234 0.0 2.70794389 -1.41781912 0.0 0.0 4.42507388" Properties=species:S:1:pos:R:3:forces:R:3 energy=27.51850219 stress="-0.16621145775865265 -0.030296901939414447 0.0075916782782204486 -0.030296901939414447 -0.506849215035057 -0.6174039685749982 0.0075916782782204486 -0.6174039685749982 -1.1436789627694461" free_energy=27.50385079 pbc="T T T" -Li 1.00875010 1.35047772 -1.29397582 4.02707292 1.82768335 -1.46787219 -S 2.11653382 -0.48854585 2.73749076 -0.78543652 0.10673239 0.46194161 -S 4.20731382 -1.63572966 1.97655297 1.21782834 40.10029901 72.47875380 -Sc 4.18588132 -2.16071714 1.10249511 -4.45946474 -42.03471475 -71.47282322 -4 -Lattice="4.19157793 -1.8e-07 -1.8e-07 0.0 4.19157793 -1.8e-07 0.0 0.0 4.19157793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.09315926 stress="-0.16684157468639554 -0.045711806550660164 0.06932177246759635 -0.045711806550660164 -0.1357090796028672 0.1508433872099103 0.06932177246759635 0.1508433872099103 -0.25655207562868965" free_energy=-16.11660311 pbc="T T T" -Sc 2.11148865 0.88330534 0.76733578 3.93298115 6.86025660 -13.39578213 -Li 0.26659647 2.39594881 1.71043651 -0.87885794 0.78979026 0.36111227 -S 1.64653107 4.05669883 2.29930806 -3.00058683 -8.47057946 11.67255249 -S 3.77242014 0.41915797 2.51494696 -0.05353637 0.82053260 1.36211737 -4 -Lattice="4.19157793 -1.8e-07 -1.8e-07 0.0 4.19157793 -1.8e-07 0.0 0.0 4.19157793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.44314256 stress="-0.20549137417546817 -1.3239383052168428e-05 8.099753068123164e-05 -1.3239383052168428e-05 -0.017359967508521017 -0.0006530413978189039 8.099753068123164e-05 -0.0006530413978189039 -0.04704674509753027" free_energy=-19.4832791 pbc="T T T" -Sc 2.47334832 0.91988053 0.25647513 0.00040798 0.00259292 -0.00182637 -Li 0.37647793 2.29078753 2.33046683 0.00358622 -0.00267164 0.00771067 -S 1.40846663 4.36821021 2.35218607 -0.00329651 0.00040560 -0.00207629 -S 3.53874348 0.17623265 2.35289923 -0.00069769 -0.00032688 -0.00380801 -4 -Lattice="6.06590327 -0.00075895 -0.00156197 -0.00012128 3.94430879 -0.00019013 -0.00094811 -0.00023971 3.72675251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.18632552 stress="-1.8174525593476942e-06 5.198222150964493e-06 5.088458971476711e-06 5.198222150964493e-06 2.6182182073693136e-05 4.925449477636018e-06 5.088458971476711e-06 4.925449477636018e-06 -5.974553539060106e-06" free_energy=-22.21569353 pbc="T T T" -Sc 3.57899179 0.34483930 0.22372805 -0.00000566 0.00001788 -0.00032935 -Li 0.54586490 2.31723382 2.08244296 0.00002804 -0.00000013 0.00098356 -S 1.98416734 0.34521950 2.08664069 0.00007984 0.00026440 -0.00077271 -S 5.17281854 0.34419231 2.08749896 -0.00010222 -0.00028215 0.00011850 -4 -Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.80584245 stress="-0.16992845715352983 -0.0848199150429146 -0.02209691886673672 -0.0848199150429146 -0.12492524631276906 -0.06578682790126505 -0.02209691886673672 -0.06578682790126505 -0.03116262806598058" free_energy=-15.83661255 pbc="T T T" -Sc 1.27411188 -0.53772925 5.60067012 0.30362931 -0.46174018 -3.09208477 -Li 1.41760938 -0.00005948 2.42099921 -0.93339662 -3.12550933 -2.16678057 -S 1.68543662 1.40926158 3.48590641 -0.26027708 4.97532391 4.14868541 -S 3.06877821 -0.98431093 3.37663933 0.89004440 -1.38807439 1.11017992 -4 -Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17571114 stress="-0.1750833236350268 -0.0759803883851555 -0.0044541927009499405 -0.0759803883851555 -0.087174324619879 -0.0025211895477435242 -0.0044541927009499405 -0.0025211895477435242 -0.05045891896090262" free_energy=-18.21934239 pbc="T T T" -Sc 1.14577513 -0.44095030 5.11951556 -0.00025104 0.00013014 0.00202340 -Li 1.31852572 -0.34303242 2.28013902 0.00748921 0.00526117 -0.00171423 -S 1.79489210 1.54102693 3.74108491 -0.00587412 -0.00072644 0.00100647 -S 3.18674314 -0.86988225 3.74347563 -0.00136406 -0.00466487 -0.00131564 -4 -Lattice="3.40975357 -1.96862241 -1.7e-07 0.0 3.93724442 -1.7e-07 0.0 0.0 5.62773159" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17571114 stress="-0.1750833236350268 -0.0759803883851555 -0.0044541927009499405 -0.0759803883851555 -0.087174324619879 -0.0025211895477435242 -0.0044541927009499405 -0.0025211895477435242 -0.05045891896090262" free_energy=-18.21934239 pbc="T T T" -Sc 1.14577513 -0.44095030 5.11951556 -0.00025104 0.00013014 0.00202340 -Li 1.31852572 -0.34303242 2.28013902 0.00748921 0.00526117 -0.00171423 -S 1.79489210 1.54102693 3.74108491 -0.00587412 -0.00072644 0.00100647 -S 3.18674314 -0.86988225 3.74347563 -0.00136406 -0.00466487 -0.00131564 -4 -Lattice="4.05299051 0.44359856 0.50150548 0.0 4.0771941 0.50150548 0.0 0.0 4.10792155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.9577824 stress="-0.19246944597532853 0.07605751189226191 -0.10663563232166719 0.07605751189226191 -0.27091057123481904 -0.05589128590909471 -0.10663563232166719 -0.05589128590909471 -0.10710521574975662" free_energy=-16.97696486 pbc="T T T" -Sc 1.69175366 3.75682199 3.10550829 5.70832628 0.76777165 6.13839603 -Li 2.45145111 2.06851681 1.68563266 -0.80602451 0.47684579 -2.31421373 -S 3.95012362 1.09551223 2.38247327 -2.40185973 1.46892518 0.90990972 -S 0.40529905 2.89839573 1.63358085 -2.50044204 -2.71354262 -4.73409202 -4 -Lattice="4.05299051 0.44359856 0.50150548 0.0 4.0771941 0.50150548 0.0 0.0 4.10792155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.26375374 stress="0.10080927680080153 -0.006992187530739433 -0.007903251761143162 -0.006992187530739433 -0.08947979745729667 0.010534831947286894 -0.007903251761143162 0.010534831947286894 -0.08687156515896653" free_energy=-21.30806356 pbc="T T T" -Sc 2.56001159 3.60969344 3.50731110 -0.00015939 -0.00087754 -0.00124358 -Li 1.98457384 1.53552510 1.16212867 0.00012080 0.00249479 0.00380409 -S 4.00348505 1.55099810 3.21126804 0.00007682 -0.00170441 -0.00214261 -S -0.04944304 3.12303015 0.92648726 -0.00003823 0.00008716 -0.00041789 -4 -Lattice="3.35423206 0.84402725 0.9547755 0.52805716 4.68765317 0.42291596 0.52876696 -0.15260426 4.70436315" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.1163848 stress="-3.952902518848189e-05 -8.803973180532882e-06 -7.316708936962663e-06 -8.803973180532882e-06 3.428173853427883e-06 2.7700628896856265e-06 -7.316708936962663e-06 2.7700628896856265e-06 4.990186410289679e-06" free_energy=-24.11783286 pbc="T T T" -Sc 2.80938293 4.36750517 4.25728049 -0.00018592 -0.00007555 0.00000724 -Li 2.35489398 2.02813779 1.61257317 0.00060880 -0.00028001 -0.00040288 -S 3.61655185 1.86827945 3.90480970 -0.00030137 0.00032684 0.00000105 -S 3.61563983 4.32242773 1.73372680 -0.00012151 0.00002872 0.00039460 -4 -Lattice="3.78855043 -1.7e-07 -1.7e-07 0.0 2.94502229 -1.3e-07 0.0 0.0 6.01983613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.06763562 stress="-0.6826270181023478 0.019137108507232065 0.06766761735411288 0.019137108507232065 -0.4491531458377401 0.037563784547017656 0.06766761735411288 0.037563784547017656 -0.5822829537134138" free_energy=-7.09493372 pbc="T T T" -Sc 0.54577634 1.67761587 4.29387828 -8.59987476 -2.12739259 20.64936121 -Li 2.54394425 0.34481644 2.85055481 0.88560038 -2.15593818 -6.96333031 -S 0.31275889 1.96390156 2.44852617 -1.74080526 2.33371919 -17.81064185 -S 2.27313026 1.76701348 3.61190186 9.45507964 1.94961158 4.12461094 -4 -Lattice="3.78855043 -1.7e-07 -1.7e-07 0.0 2.94502229 -1.3e-07 0.0 0.0 6.01983613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.18538396 stress="-0.11596721585990079 -5.477173918327594e-07 -0.00013811386780160912 -5.477173918327594e-07 -0.07903440858272696 -4.03979306399326e-05 -0.00013811386780160912 -4.03979306399326e-05 -0.13875763979067046" free_energy=-21.21322278 pbc="T T T" -Sc 0.47007731 1.80656821 5.38149387 0.00216338 0.00806375 0.00335960 -Li 2.36824155 0.33567027 2.11773152 -0.00385703 -0.00662328 -0.00345808 -S 0.47282238 1.80571106 1.66352298 0.00202084 0.00121273 -0.00108905 -S 2.36446850 1.80539780 4.04211275 -0.00032719 -0.00265320 0.00118754 -4 -Lattice="3.91985741 -0.00018416 0.00013519 -6.289e-05 3.77598548 0.00026527 0.00016114 0.00122947 6.71550626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.38938633 stress="-9.923643744134204e-06 5.583304539504114e-06 -1.2258323923234718e-08 5.583304539504114e-06 -7.661321380330056e-06 -3.5844862079765034e-06 -1.2258323923234718e-08 -3.5844862079765034e-06 -2.7105463552648542e-05" free_energy=-22.4152599 pbc="T T T" -Sc 0.48800393 2.31657576 6.04853822 0.00014065 0.00007775 0.00063784 -Li 2.44863320 0.43058354 2.34562665 -0.00005639 0.00076843 -0.00058318 -S 0.48793093 2.31537497 1.65199254 0.00000564 -0.00081511 0.00015178 -S 2.44798266 2.31659052 4.68541797 -0.00008989 -0.00003107 -0.00020644 +Lattice="5.18011092 1.13398334 1.57281204 0.0 4.69614806 -2.5606535 0.0 0.0 6.53240918" Properties=species:S:1:pos:R:3:forces:R:3 energy=27.950214385986328 pbc="T T T" +Li 5.03319536 3.49797073 4.83747398 -0.18946907 0.25930178 -0.28411379 +Li 1.55681468 2.82544716 4.80512268 -0.12624875 -0.05413094 0.12942187 +Li 3.29757951 5.06060620 -0.12297846 0.39058876 -0.06391758 -0.05439381 +S 1.20226805 0.37453375 3.41215009 -1.87830520 -0.11576466 -1.08582199 +S 4.15076191 5.57872391 4.41865014 -0.22341546 -0.52367210 -0.98939955 +S 0.75028887 0.54812993 6.24248107 1.45187318 -0.94707835 -0.72399843 +S 0.18760455 3.63890880 -0.34546666 -0.79105699 1.24306560 0.90582007 +S 1.53984361 2.09214144 1.68067252 -2.25932813 -0.08857132 -0.89945292 +S 3.45014222 2.02563145 4.30459665 0.39777291 -2.84382534 2.15861797 +Sc 3.89213933 3.00931359 2.00584869 42.39397049 -36.29371262 -33.30989838 +Sc 2.86336371 4.27927886 2.33230589 -36.10969543 68.18745422 -18.52273178 +Sc 3.20773240 3.45445696 2.79017435 -3.05668426 -28.75916862 52.67594147 +16 +Lattice="5.36669053 0.21992323 -1.87242879 0.0 8.42136581 -0.40274237 0.0 0.0 6.57370081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.48772430419922 pbc="T T T" +Sc 0.04480822 2.13117594 0.48302763 -2.31243038 -1.47272670 2.17514968 +Sc 2.23612107 0.09163468 0.31543815 -0.47989970 3.00935268 -1.38112640 +Sc 0.44722419 4.93079030 -0.39096877 -0.66081673 3.30651116 0.74787331 +Sc 2.23612107 6.40765904 4.39584854 1.09915233 0.37408850 0.28662419 +Li 0.89444844 0.03665387 2.42697055 -0.47423005 -0.96884143 1.92098093 +Li 4.02501790 3.67384487 3.35814469 -2.32482100 -0.80087638 -0.19648170 +Li 1.34167263 2.86210272 4.87572933 0.74324572 -0.04838163 -0.36497927 +Li 4.47224209 7.90285471 -1.38172945 0.76345778 0.18180144 -0.60654002 +S 4.02501790 5.77918632 2.16184228 2.03795147 0.16170201 2.57569456 +S 4.91946634 3.71049874 1.40264802 0.67651856 0.65974808 -0.59123152 +S 4.02501790 1.56850342 0.71978826 0.30609381 -1.71917462 -0.15779263 +S 2.68334526 6.42598597 0.40515403 0.31291956 -0.82243240 -3.37472177 +S 1.78889683 5.68755164 2.39421257 -2.26846552 -0.36118793 0.03911382 +S 1.34167263 2.16032226 2.71805762 0.36727762 0.03739235 -0.72588134 +S 1.78889683 3.58221019 0.85147296 1.16640091 -0.39261079 -1.15120578 +S 3.13056946 1.53184955 4.31871014 1.04764462 -1.14436388 0.80452442 +16 +Lattice="5.36669053 0.21992323 -1.87242879 0.0 8.42136581 -0.40274237 0.0 0.0 6.57370081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.34235382080078 pbc="T T T" +Sc 0.01939447 2.11430428 0.50138039 -1.96749270 -1.02766645 2.14951730 +Sc 2.23791000 0.12430027 0.30127112 -0.54013562 2.55970860 -1.22512281 +Sc 0.43918215 4.95806943 -0.38972190 -0.69362259 2.94433880 0.84781718 +Sc 2.24768125 6.41132000 4.41110504 1.07591581 0.25533259 -0.37961936 +Li 0.88685248 0.03099351 2.44123962 -0.38908488 -0.99190915 1.83313072 +Li 4.00643240 3.66751109 3.35555939 -2.20844579 -0.74881852 -0.18378532 +Li 1.34981970 2.86209939 4.86987617 0.68976849 -0.04108447 -0.24108708 +Li 4.47490306 7.90685426 -1.38523372 0.75537348 0.14237727 -0.57044590 +S 4.04936545 5.77922260 2.19063385 1.86218858 0.10251006 2.53460407 +S 4.92477598 3.72166023 1.40400085 0.65751165 0.64618123 -0.54586184 +S 4.03119737 1.54995393 0.71483738 0.44290626 -1.58356607 -0.00228426 +S 2.68223318 6.42067309 0.36712763 0.29312599 -0.49663305 -3.08157587 +S 1.76037190 5.68593200 2.39414483 -2.00551677 -0.13412118 0.19571775 +S 1.34455401 2.15923751 2.72008121 0.24237669 0.03476790 -0.81525290 +S 1.80371742 3.57508545 0.82997465 0.87462473 -0.47336596 -1.30457592 +S 3.14214804 1.51560711 4.32807020 0.91050708 -1.18805146 0.78882432 +4 +Lattice="3.58356206 -1.6e-07 -1.6e-07 0.0 3.58356206 -1.6e-07 0.0 0.0 3.56225851" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.4804553985595703 pbc="T T T" +Li 0.21571771 1.96180982 1.33817496 -4.36049414 8.03751659 -2.25482130 +S 2.74746579 0.60061226 2.04027180 -14.16357422 6.36115837 9.60149002 +S 1.79845552 2.71368762 1.92794102 12.04877090 -17.35522270 6.91842604 +Sc 0.71671241 0.35835625 1.42490346 6.47529793 2.95654821 -14.26509857 +4 +Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.97000503540039 pbc="T T T" +Sc 1.75498915 1.75719330 3.93680264 -9.65923786 -0.15641201 9.93491077 +Li 0.30864094 0.32699457 1.85567848 0.59839833 0.23095192 -1.71037614 +S 3.13908405 2.34993164 2.77580333 12.31466675 1.11639023 -7.31111765 +S 2.19738667 0.00000011 2.75279379 -3.25382423 -1.19093132 -0.91341752 +4 +Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.38825225830078 pbc="T T T" +Sc 1.84568812 2.12487312 4.68124590 -0.00657846 -0.00018977 -0.13148096 +Li 0.02561472 0.09222382 1.41546128 -0.00237723 -0.00102065 -0.07234532 +S 3.67596410 2.12486011 1.66935009 0.01121108 0.00097151 0.67447931 +S 1.85283380 0.09216260 3.55502092 -0.00225547 0.00023896 -0.47065279 +4 +Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.38825225830078 pbc="T T T" +Sc 1.84568812 2.12487312 4.68124590 -0.00657846 -0.00018977 -0.13148096 +Li 0.02561472 0.09222382 1.41546128 -0.00237723 -0.00102065 -0.07234532 +S 3.67596410 2.12486011 1.66935009 0.01121108 0.00097151 0.67447931 +S 1.85283380 0.09216260 3.55502092 -0.00225547 0.00023896 -0.47065279 +4 +Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.316140174865723 pbc="T T T" +Li 2.57755892 4.08832677 0.50563404 -1.80336070 -3.34369063 -2.25832367 +S 1.31965735 2.49105934 2.09386812 14.14793587 -14.75498104 6.05059099 +S 0.73294613 3.83536804 1.79826670 -6.46577215 15.07924366 -3.58479166 +Sc 3.28881441 1.30459416 1.70196806 -5.87880135 3.01942539 -0.20747590 +4 +Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.209854125976562 pbc="T T T" +Li 2.58302332 3.69425550 0.24872881 -0.50142741 0.08476327 -0.00160258 +S 1.45614461 2.44826131 1.95031826 0.92661393 1.09611881 0.00069630 +S 0.66032103 4.09615020 1.95052446 0.99156070 -1.01902199 0.00231335 +Sc 3.21948788 1.48068121 1.95016535 -1.41674817 -0.16185905 -0.00140698 +4 +Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.209854125976562 pbc="T T T" +Li 2.58302332 3.69425550 0.24872881 -0.50142741 0.08476327 -0.00160258 +S 1.45614461 2.44826131 1.95031826 0.92661393 1.09611881 0.00069630 +S 0.66032103 4.09615020 1.95052446 0.99156070 -1.01902199 0.00231335 +Sc 3.21948788 1.48068121 1.95016535 -1.41674817 -0.16185905 -0.00140698 +4 +Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.44158935546875 pbc="T T T" +Li 2.59290205 1.78151320 4.40068733 -0.01222150 0.35144648 0.20917067 +S 1.53191507 2.01153378 2.25292766 0.68128318 -8.25970650 -1.04635465 +S 1.68133086 0.42264882 2.97965068 -1.73121142 3.31669760 11.38010788 +Sc 0.00000000 3.14313563 1.92937780 1.06215012 4.59156179 -10.54292488 +4 +Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.78548812866211 pbc="T T T" +Li 2.24576341 1.83165580 4.08744387 0.00010361 -0.00178184 -0.00651763 +S 2.24637595 1.84667426 1.67307822 -0.00048897 0.00912287 0.00913836 +S 0.65672309 0.08606817 4.10308070 0.00027236 0.01731224 0.05575565 +Sc 0.65728550 3.59443319 1.69904074 0.00011364 -0.02465367 -0.05837631 +4 +Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.78548812866211 pbc="T T T" +Li 2.24576341 1.83165580 4.08744387 0.00010361 -0.00178184 -0.00651763 +S 2.24637595 1.84667426 1.67307822 -0.00048897 0.00912287 0.00913836 +S 0.65672309 0.08606817 4.10308070 0.00027236 0.01731224 0.05575565 +Sc 0.65728550 3.59443319 1.69904074 0.00011364 -0.02465367 -0.05837631 +4 +Lattice="3.35227686 -1.79668997 0.54697877 0.0 3.19168722 0.9686009 0.0 0.0 4.62701924" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.19186782836914 pbc="T T T" +Li 2.86728654 -1.49862403 0.49313639 25.64538956 -67.77515411 -101.67182922 +S 3.27493712 -1.57793851 2.81814256 2.24210215 -0.35266471 -3.32644987 +S 2.42344133 0.19307097 2.88169448 -2.83775854 -1.11992204 1.26728082 +Sc 3.01704917 1.29785224 5.48514197 -25.04973602 69.24773407 103.73099518 +4 +Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.680082321166992 pbc="T T T" +Li 2.31384574 1.03325198 1.03241119 -0.79026580 -1.50516105 -2.52149343 +S 0.40058922 0.62756852 2.24796854 0.94218516 0.09436542 -0.84170353 +S 3.74147087 2.00869563 2.05197839 -2.12709403 -2.23412108 0.85829389 +Sc 1.90149255 2.82425006 2.25490551 1.97517586 3.64491630 2.50490332 +4 +Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.92406463623047 pbc="T T T" +Li 2.08803608 1.63244208 0.94911518 0.01775089 0.01802091 0.01619657 +S 0.19812796 -0.14028270 1.21632786 -0.04363915 0.00501980 -0.02509250 +S 4.00095048 1.46045309 2.70128869 -0.03766229 -0.02035322 0.01224104 +Sc 2.07028386 3.54115375 2.72053190 0.06355053 -0.00268716 -0.00334528 +4 +Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.92406463623047 pbc="T T T" +Li 2.08803608 1.63244208 0.94911518 0.01775089 0.01802091 0.01619657 +S 0.19812796 -0.14028270 1.21632786 -0.04363915 0.00501980 -0.02509250 +S 4.00095048 1.46045309 2.70128869 -0.03766229 -0.02035322 0.01224104 +Sc 2.07028386 3.54115375 2.72053190 0.06355053 -0.00268716 -0.00334528 +4 +Lattice="3.26146872 -1.4e-07 -1.4e-07 0.0 3.26146872 -1.4e-07 0.0 0.0 4.63803338" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.2296409606933594 pbc="T T T" +Li 2.21371152 2.37288020 2.39181038 -0.74171782 -2.22715473 -1.42932892 +S 0.71780475 1.47145463 2.34915700 12.48493290 -0.88605618 0.28096992 +S 0.53348855 2.96839521 1.83693086 5.63033915 5.16131878 -12.50984573 +Sc 2.60917498 0.65229386 2.78282017 -17.37355042 -2.04810739 13.65820312 +16 +Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.46924591064453 pbc="T T T" +Sc 3.01463722 3.75642361 4.89750165 1.14782798 -3.60146046 3.02185154 +Sc 3.41132770 5.11699139 2.27421807 -0.76584607 0.95309734 1.70470119 +Sc 5.11699154 4.54843672 -0.00000043 -1.65860534 -3.78826404 -0.04747076 +Sc 5.68554614 -0.00000025 1.70566360 1.08634150 3.06047869 1.44928384 +S 0.00000000 2.27421844 0.56855449 -1.65516448 0.89986736 0.40360916 +S 1.70566385 1.70566377 5.11699139 0.95025158 -1.17421842 0.11890173 +S 6.25410080 1.70566357 3.41132734 -1.87749469 -0.28961465 -0.40857941 +S 2.27421844 2.84277300 2.84277288 1.52473879 -1.45595574 -1.00257933 +S 1.13710925 0.56855454 -0.00000007 1.08398008 1.26782322 0.42466071 +S 6.25410080 6.25410052 6.25410025 0.73121440 1.90204310 -2.60306978 +S 2.27421844 4.54843685 0.56855429 -0.16158462 -0.57130837 -3.75135636 +S 1.70566385 5.11699147 3.97988199 -2.93137503 4.49318695 -0.83243543 +Li 4.54843695 5.68554594 4.54843650 1.17520869 1.86319637 -0.22596806 +Li 0.00000000 4.54843695 2.27421824 1.39908767 -1.49580252 0.77081376 +Li 3.97988229 1.13710908 6.25410057 0.02935740 -0.06561874 -0.33786762 +Li 4.54843695 2.84277290 1.70566352 -0.07793892 -1.99744964 1.31550562 +16 +Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.46924591064453 pbc="T T T" +Sc 3.01463722 3.75642361 4.89750165 1.14782798 -3.60146046 3.02185154 +Sc 3.41132770 5.11699139 2.27421807 -0.76584607 0.95309734 1.70470119 +Sc 5.11699154 4.54843672 -0.00000043 -1.65860534 -3.78826404 -0.04747076 +Sc 5.68554614 -0.00000025 1.70566360 1.08634150 3.06047869 1.44928384 +S 0.00000000 2.27421844 0.56855449 -1.65516448 0.89986736 0.40360916 +S 1.70566385 1.70566377 5.11699139 0.95025158 -1.17421842 0.11890173 +S 6.25410080 1.70566357 3.41132734 -1.87749469 -0.28961465 -0.40857941 +S 2.27421844 2.84277300 2.84277288 1.52473879 -1.45595574 -1.00257933 +S 1.13710925 0.56855454 -0.00000007 1.08398008 1.26782322 0.42466071 +S 6.25410080 6.25410052 6.25410025 0.73121440 1.90204310 -2.60306978 +S 2.27421844 4.54843685 0.56855429 -0.16158462 -0.57130837 -3.75135636 +S 1.70566385 5.11699147 3.97988199 -2.93137503 4.49318695 -0.83243543 +Li 4.54843695 5.68554594 4.54843650 1.17520869 1.86319637 -0.22596806 +Li 0.00000000 4.54843695 2.27421824 1.39908767 -1.49580252 0.77081376 +Li 3.97988229 1.13710908 6.25410057 0.02935740 -0.06561874 -0.33786762 +Li 4.54843695 2.84277290 1.70566352 -0.07793892 -1.99744964 1.31550562 +16 +Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.46924591064453 pbc="T T T" +Sc 3.01463722 3.75642361 4.89750165 1.14782798 -3.60146046 3.02185154 +Sc 3.41132770 5.11699139 2.27421807 -0.76584607 0.95309734 1.70470119 +Sc 5.11699154 4.54843672 -0.00000043 -1.65860534 -3.78826404 -0.04747076 +Sc 5.68554614 -0.00000025 1.70566360 1.08634150 3.06047869 1.44928384 +S 0.00000000 2.27421844 0.56855449 -1.65516448 0.89986736 0.40360916 +S 1.70566385 1.70566377 5.11699139 0.95025158 -1.17421842 0.11890173 +S 6.25410080 1.70566357 3.41132734 -1.87749469 -0.28961465 -0.40857941 +S 2.27421844 2.84277300 2.84277288 1.52473879 -1.45595574 -1.00257933 +S 1.13710925 0.56855454 -0.00000007 1.08398008 1.26782322 0.42466071 +S 6.25410080 6.25410052 6.25410025 0.73121440 1.90204310 -2.60306978 +S 2.27421844 4.54843685 0.56855429 -0.16158462 -0.57130837 -3.75135636 +S 1.70566385 5.11699147 3.97988199 -2.93137503 4.49318695 -0.83243543 +Li 4.54843695 5.68554594 4.54843650 1.17520869 1.86319637 -0.22596806 +Li 0.00000000 4.54843695 2.27421824 1.39908767 -1.49580252 0.77081376 +Li 3.97988229 1.13710908 6.25410057 0.02935740 -0.06561874 -0.33786762 +Li 4.54843695 2.84277290 1.70566352 -0.07793892 -1.99744964 1.31550562 +16 +Lattice="7.58561906 -3.3e-07 -3.3e-07 0.0 7.58561906 -3.3e-07 0.0 0.0 6.0537904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.4961166381836 pbc="T T T" +Sc 4.83485565 2.46423631 0.32057107 -1.69956291 1.58094132 -0.96991837 +Sc 4.42494443 0.63213470 4.03586007 -1.14592695 3.01816297 -2.61077905 +Sc 6.32134919 5.05707912 0.50448202 -0.34012368 0.29514128 0.13646883 +Sc 0.00000000 2.52853966 1.51344749 0.13618767 -0.24037856 2.41423178 +S 1.26426987 0.63213484 1.51344752 2.29976249 0.59689403 1.96218765 +S 0.63213490 6.32134916 -0.00000030 6.28026009 -15.23736382 -0.98698676 +S 3.16067463 6.32134905 4.54034239 -1.05696821 -1.26741457 -0.48758972 +S 2.52853966 6.32134908 1.00896470 0.88226122 -0.01921991 0.35055906 +S 1.26426987 5.68921424 3.53137741 0.85654241 0.49693277 -0.01140819 +S 0.63213490 1.89640474 3.53137760 0.20623702 -1.41013038 1.62803996 +S 3.16067463 3.16067450 4.03586001 2.85938454 -2.09700704 0.69554079 +S 0.00000000 3.16067463 5.54930775 -1.18800533 1.30538177 -3.14962006 +Li 6.32134919 6.32134892 4.03585974 1.07937515 -0.35853100 -0.81438375 +Li 5.68921430 3.79280928 3.02689479 -1.06224275 -0.12304215 1.83355641 +Li 5.05707940 -0.00000022 0.50448229 -0.50580508 -1.30507636 1.42640495 +Li 0.00000000 0.00000000 0.00000000 -7.60137606 14.76470947 -1.41630363 +16 +Lattice="8.64979212 -0.10147394 -0.12912727 -0.18617288 8.39439226 -0.39505925 -0.16289442 -0.3282721 6.14403274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.05836486816406 pbc="T T T" +Sc 5.72945695 2.97844005 -0.33742646 -0.73739946 -0.31543547 -0.08900241 +Sc 4.57082949 0.22942610 4.03296757 -0.54215288 0.01429722 -0.38150403 +Sc 7.36957330 5.46930940 0.31191686 -0.00175038 0.69080848 0.08741190 +Sc -0.29034526 2.92544726 1.64902186 0.06947494 -0.02457273 0.27429765 +S 0.78513628 0.85353162 2.13292205 -0.16377521 -0.07063502 0.07925078 +S 0.75173483 6.72490215 0.03580408 -0.15888512 0.48327252 0.06992906 +S 3.02504871 6.63721115 4.10814196 0.53125143 -0.45363045 0.37837499 +S 2.70479687 6.67032142 0.45649781 0.84523171 -0.00700152 -0.27084351 +S 1.21313491 6.28844466 3.35004873 -0.49335992 -0.05521241 -0.46415949 +S 1.64216689 2.61924123 2.91483072 0.18636042 -0.25210765 0.04296258 +S 4.47427487 2.56942478 3.67492837 0.03316903 -0.08544239 0.22260509 +S -0.74695466 3.07096346 5.35789414 0.11819272 0.00173584 -0.20360301 +Li 5.94379028 6.17583832 3.71012054 0.25748992 -0.13700378 0.03370985 +Li 5.93050916 3.80068660 2.63454171 -0.08473664 0.22544040 0.29548070 +Li 6.08533743 -0.05144450 1.09081649 -0.06840917 0.03999399 0.03671877 +Li 0.11106135 0.47930972 -0.50836429 0.20929906 -0.05450687 -0.11162898 +16 +Lattice="8.64979212 -0.10147394 -0.12912727 -0.18617288 8.39439226 -0.39505925 -0.16289442 -0.3282721 6.14403274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.05836486816406 pbc="T T T" +Sc 5.72945695 2.97844005 -0.33742646 -0.73739946 -0.31543547 -0.08900241 +Sc 4.57082949 0.22942610 4.03296757 -0.54215288 0.01429722 -0.38150403 +Sc 7.36957330 5.46930940 0.31191686 -0.00175038 0.69080848 0.08741190 +Sc -0.29034526 2.92544726 1.64902186 0.06947494 -0.02457273 0.27429765 +S 0.78513628 0.85353162 2.13292205 -0.16377521 -0.07063502 0.07925078 +S 0.75173483 6.72490215 0.03580408 -0.15888512 0.48327252 0.06992906 +S 3.02504871 6.63721115 4.10814196 0.53125143 -0.45363045 0.37837499 +S 2.70479687 6.67032142 0.45649781 0.84523171 -0.00700152 -0.27084351 +S 1.21313491 6.28844466 3.35004873 -0.49335992 -0.05521241 -0.46415949 +S 1.64216689 2.61924123 2.91483072 0.18636042 -0.25210765 0.04296258 +S 4.47427487 2.56942478 3.67492837 0.03316903 -0.08544239 0.22260509 +S -0.74695466 3.07096346 5.35789414 0.11819272 0.00173584 -0.20360301 +Li 5.94379028 6.17583832 3.71012054 0.25748992 -0.13700378 0.03370985 +Li 5.93050916 3.80068660 2.63454171 -0.08473664 0.22544040 0.29548070 +Li 6.08533743 -0.05144450 1.09081649 -0.06840917 0.03999399 0.03671877 +Li 0.11106135 0.47930972 -0.50836429 0.20929906 -0.05450687 -0.11162898 12 -Lattice="5.18011092 1.13398334 1.57281204 0.0 4.69614806 -2.5606535 0.0 0.0 6.53240918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.34755756 stress="-0.8723521413276636 -0.05826065187082276 -0.018750191932647133 -0.05826065187082276 -0.5893094034030734 0.16174192944508609 -0.018750191932647133 0.16174192944508609 -0.6417962374376447" free_energy=-9.40304898 pbc="T T T" -Li 4.71929478 3.28871225 4.72749001 -0.52572163 0.51258583 3.99666862 -Li 2.03600323 3.10581904 3.86433903 -8.87131420 -0.27909276 13.47458188 -Li 4.17400362 1.61772131 2.59211339 2.83794053 -7.09782667 -6.22916976 -S 1.55403328 0.34019500 3.73804820 -3.99425082 2.25815195 -12.99908638 -S 3.62607764 5.02032159 3.40555661 6.63159153 12.69949955 10.98865635 -S 0.51801109 4.33993159 3.11511031 -34.05630466 4.00767294 14.59501823 -S 0.00000000 0.00000000 2.61296367 0.20038479 -4.69023154 -1.58210798 -S 1.55403328 1.74903942 2.54652153 -4.20982475 0.26950494 -9.22835255 -S 3.10806655 1.61961962 4.06878157 2.32697930 -9.98726978 14.56686330 -Sc 4.66209983 3.36865904 2.69585760 3.09636483 -1.68161402 -5.40957882 -Sc 2.07204437 4.21051178 2.67764759 30.14697322 -14.48045530 -4.90481924 -Sc 3.10806655 3.02846403 2.87725490 6.41718186 18.46907487 -17.26867364 +Lattice="5.18738126 0.40897632 0.44548615 0.0 5.20347825 0.44548615 0.0 0.0 5.22251317" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.553712844848633 pbc="T T T" +Li 1.48754803 0.59020081 1.29816434 1.82853198 6.06015253 -4.06431293 +Li 1.22843351 2.76811528 2.63316466 5.78184366 -4.81570959 4.47208405 +Li 3.62855457 4.99264477 2.71784774 -3.72849321 -3.51961207 0.73371518 +S 4.14990501 2.40857236 2.10133733 -14.81014061 12.15814877 -18.26287270 +S 0.00000000 0.52034782 3.17805652 -0.93086267 -12.17668343 10.00113201 +S 2.59369063 1.24518381 2.92309689 -0.14245307 1.97286344 1.41356635 +S 3.11242876 3.36747274 3.14583996 13.05420208 -7.50053358 20.92154503 +S 0.51873813 4.20368023 1.96769149 -19.40464592 -3.48917150 -6.52233410 +S 1.55621438 4.80582332 3.14583996 -1.59781742 9.65291595 24.01521301 +Sc 4.66864313 0.88842651 2.01224010 2.85969067 -3.42087412 -9.52321911 +Sc 2.07495250 3.80602530 2.05678872 11.86325169 -3.96407962 -38.04145813 +Sc 0.00000000 2.08139130 2.78945104 5.22689247 9.04258060 14.85693455 +4 +Lattice="3.58357289 0.55881457 0.67183439 0.0 3.62688136 0.67183439 0.0 0.0 3.68858101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.287939071655273 pbc="T T T" +Li 1.23382895 1.03056135 3.13638655 0.38794166 0.21064411 -0.84597778 +S 2.49575132 1.38107102 1.10283137 0.38849074 -0.14279702 0.50639808 +S 1.63154752 3.01272919 2.55170321 -0.14502192 0.24890566 0.46320570 +Sc 3.37364074 3.31932560 4.42658395 -0.63141060 -0.31675276 -0.12362585 +4 +Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.954965591430664 pbc="T T T" +Li 2.54407527 1.86619665 1.69377800 4.40299416 2.12134242 1.14416516 +S 4.58432253 4.36503025 2.17304520 -7.24291945 -2.61870742 0.31045842 +S 0.20786884 2.68718618 1.67964692 -2.95255947 -0.77421904 3.80630112 +Sc 1.07545084 0.68091565 1.32986547 5.79248714 1.27158344 -5.26092386 +4 +Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.338356018066406 pbc="T T T" +Li 4.12000679 2.81134048 0.58930910 -0.00202774 0.00608858 0.00801521 +S 2.85670066 3.92150527 2.31113444 0.33336526 0.01878381 -0.03483837 +S 0.00448087 2.44798801 2.19856390 -0.33604181 -0.02030507 0.02601346 +Sc 1.43052911 0.41849497 1.77732811 0.00470452 -0.00456750 0.00080964 +4 +Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.338356018066406 pbc="T T T" +Li 4.12000679 2.81134048 0.58930910 -0.00202774 0.00608858 0.00801521 +S 2.85670066 3.92150527 2.31113444 0.33336526 0.01878381 -0.03483837 +S 0.00448087 2.44798801 2.19856390 -0.33604181 -0.02030507 0.02601346 +Sc 1.43052911 0.41849497 1.77732811 0.00470452 -0.00456750 0.00080964 +4 +Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.311037063598633 pbc="T T T" +Sc 0.53458613 0.25970752 0.20439129 1.23706627 0.44906178 -1.93053782 +Li 2.97846580 2.82730250 2.57016529 -1.01824021 0.78147888 0.30791605 +S 3.50583938 0.82680384 2.02681698 -2.39217114 -1.95977235 2.46972036 +S 0.83337238 2.50011718 1.66674490 2.17334485 0.72923172 -0.84709841 +4 +Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.630064010620117 pbc="T T T" +Sc 0.58263084 0.56424524 0.23555161 0.36319816 -0.00300038 0.36071783 +Li 2.88211974 2.64267490 2.53886075 0.11934096 0.01006165 0.12648416 +S 3.09395808 0.55951141 2.74278205 -0.47733194 0.00055664 -0.47822851 +S 1.29355502 2.64749948 0.95092409 -0.00520743 -0.00761816 -0.00897344 +4 +Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.630064010620117 pbc="T T T" +Sc 0.58263084 0.56424524 0.23555161 0.36319816 -0.00300038 0.36071783 +Li 2.88211974 2.64267490 2.53886075 0.11934096 0.01006165 0.12648416 +S 3.09395808 0.55951141 2.74278205 -0.47733194 0.00055664 -0.47822851 +S 1.29355502 2.64749948 0.95092409 -0.00520743 -0.00761816 -0.00897344 +4 +Lattice="3.02904672 -1.74882118 -1.5e-07 0.0 3.497642 -1.5e-07 0.0 0.0 4.95137101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.064389228820801 pbc="T T T" +Li 2.70586749 -1.29595102 0.73483778 0.74722350 1.80470061 -3.33091497 +S 1.17635244 2.17792234 2.55142214 -2.25704432 2.16631818 1.20694053 +S 2.65668383 -0.90949578 3.02884222 9.18351650 -4.93487644 11.87818813 +Sc 2.42323738 0.69952854 1.98054879 -7.67369747 0.96385676 -9.75421524 +4 +Lattice="3.27730375 -1.89215246 -1.7e-07 0.0 3.78430454 -1.7e-07 0.0 0.0 3.78141479" Properties=species:S:1:pos:R:3:forces:R:3 energy=20.87828826904297 pbc="T T T" +Li 2.58911604 -0.35053827 0.65938016 -0.23304647 -0.30617586 -1.11920488 +S 3.08988648 -1.54741203 2.30417982 -1.64917898 -7.21136427 -1.34808123 +S 1.38726537 2.43228976 1.68002732 1.12741232 0.60367012 0.38387716 +Sc 2.94957338 1.32450676 2.26884934 0.75481355 6.91386986 2.08340859 +4 +Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.485598564147949 pbc="T T T" +Li 0.51379463 2.34605026 1.73946861 0.46702906 -3.64739490 -3.07048678 +S 1.80299637 0.42768348 1.39344786 -1.49308658 7.93209505 -10.23216724 +S 2.31523159 2.69614905 2.04294540 -1.04081917 -11.42147255 4.61815882 +Sc 0.00000000 0.36864696 2.21188180 2.06687951 7.13677073 8.68449593 +4 +Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.530839920043945 pbc="T T T" +Li 0.23706304 2.38130225 0.92500815 -0.00276950 -0.00058919 0.00338789 +S 1.59804650 0.53798827 0.92554735 1.58985579 0.00032464 -0.00428020 +S 2.56088587 2.38123259 2.76845590 -1.59133720 -0.00007664 0.00174637 +Sc 0.23602718 0.53800665 2.76873227 0.00425109 0.00034117 -0.00085377 +4 +Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.530839920043945 pbc="T T T" +Li 0.23706304 2.38130225 0.92500815 -0.00276950 -0.00058919 0.00338789 +S 1.59804650 0.53798827 0.92554735 1.58985579 0.00032464 -0.00428020 +S 2.56088587 2.38123259 2.76845590 -1.59133720 -0.00007664 0.00174637 +Sc 0.23602718 0.53800665 2.76873227 0.00425109 0.00034117 -0.00085377 +4 +Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.595625877380371 pbc="T T T" +Li 0.73194177 3.43603254 -0.35107291 0.71609712 0.28489020 -0.07512982 +S 0.67972983 1.53182730 2.06250773 -2.97422171 -5.69566965 5.80362606 +S 1.99555664 2.73488728 1.72849084 3.19932199 -1.15931368 -3.36783791 +Sc 2.86773027 0.63363527 -0.49093645 -0.94119763 6.57009363 -2.36065722 +4 +Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.845014572143555 pbc="T T T" +Li 0.84277936 3.47148080 -0.77264308 -0.03750142 -0.02095906 0.50444609 +S 0.44302737 1.22424955 2.54356821 -0.14697228 -0.12705167 -0.35178861 +S 2.17394133 2.57697747 1.56071192 -0.16319266 -0.10031533 -0.35906646 +Sc 2.81521041 1.06367458 -0.38264782 0.34766722 0.24832609 0.20640865 +4 +Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.845014572143555 pbc="T T T" +Li 0.84277936 3.47148080 -0.77264308 -0.03750142 -0.02095906 0.50444609 +S 0.44302737 1.22424955 2.54356821 -0.14697228 -0.12705167 -0.35178861 +S 2.17394133 2.57697747 1.56071192 -0.16319266 -0.10031533 -0.35906646 +Sc 2.81521041 1.06367458 -0.38264782 0.34766722 0.24832609 0.20640865 +16 +Lattice="5.74574499 -3.31730786 -2.9e-07 0.0 6.63461506 -2.9e-07 0.0 0.0 8.93459942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.54205322265625 pbc="T T T" +Sc 3.32982401 3.38381013 8.03480248 0.83280754 0.26588026 -2.36352658 +Sc 1.43643625 5.25240353 6.70094923 0.55477560 -1.68408358 1.61922812 +Sc 4.78812081 -2.21153864 1.48909967 3.74807239 2.47902465 0.96143705 +Sc 2.87287250 -0.00000017 4.46729949 0.78803098 -1.62235618 -0.35204759 +S 0.95762418 1.10576911 3.72274967 -1.41807175 0.09221444 -1.40298605 +S 3.35168456 4.14663425 5.21184920 0.55484682 0.97693312 -0.12525511 +S 3.83049668 -0.00000025 2.23364956 -1.03019202 -1.49536097 0.93447053 +S 4.30930874 1.93509583 0.74454951 1.34543955 0.81608123 -1.51365232 +S 0.47881206 3.04086522 2.23364969 -0.40250283 0.77524382 -0.31568277 +S 2.87287250 3.31730736 1.48909957 -2.43069720 -0.93856287 0.78079921 +S 1.43643625 3.04086513 6.70094932 -1.76027715 -1.53020108 1.11474240 +S 0.95762418 0.55288454 5.95639955 -1.00426209 1.68840444 -0.54465735 +Li 1.91524831 -1.10576928 0.74454983 -0.35949185 0.38808089 0.62579077 +Li 4.78812081 1.65865352 5.21184920 0.26645464 1.20160806 0.21658015 +Li 0.00000000 5.52884586 2.97819954 0.17092741 -0.73025620 -0.07653872 +Li 3.83049668 0.55288438 7.44549917 0.14413942 -0.68264908 0.44129893 +16 +Lattice="6.30210989 -3.63173779 0.39759965 -0.61466745 6.32111103 -0.91825678 0.10596789 -0.90771857 9.57636674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.76502990722656 pbc="T T T" +Sc 3.11687588 2.21889382 7.90110644 0.44210935 -0.90734267 0.22026858 +Sc 1.06337301 4.39930807 7.13842270 -0.62476814 0.84798145 -0.07783039 +Sc 5.58027191 -2.39297095 2.18290905 -0.17052788 0.43197718 -0.03539480 +Sc 2.29645246 -1.55399093 4.63884731 -0.01448813 -0.00143372 -0.41920352 +S 0.61010286 -0.16764217 3.15181828 0.16811019 -0.16983229 0.11263204 +S 3.00579131 3.59005172 5.68630061 0.26385659 -0.11653575 0.16352937 +S 4.17994087 -0.59053097 3.29538469 0.02323322 0.10711214 0.05588481 +S 5.16071105 2.30078470 -0.70722124 0.46934360 0.01828791 -0.27591807 +S 1.12680970 3.04472000 1.93518364 -0.07697316 -0.04706246 0.20961323 +S 2.86480937 2.40601171 0.90486129 0.13117775 0.05741231 0.02816015 +S 0.72803735 2.19942177 8.12906674 -0.18286195 -0.16532275 -0.12158680 +S 0.65012407 -0.81319226 6.24425622 -0.26417586 -0.12129445 0.16504371 +Li 2.39969946 -1.07526693 1.64358696 -0.08268660 -0.04911065 0.06450462 +Li 4.54351358 1.85526505 4.21300396 -0.10210384 -0.05315458 -0.00132202 +Li -1.20566444 4.44348037 1.01105380 0.05274419 -0.07436669 0.03390844 +Li 4.79638674 -1.10844747 8.07136901 -0.03198945 0.24268499 -0.12228948 +16 +Lattice="6.30210989 -3.63173779 0.39759965 -0.61466745 6.32111103 -0.91825678 0.10596789 -0.90771857 9.57636674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.76502990722656 pbc="T T T" +Sc 3.11687588 2.21889382 7.90110644 0.44210935 -0.90734267 0.22026858 +Sc 1.06337301 4.39930807 7.13842270 -0.62476814 0.84798145 -0.07783039 +Sc 5.58027191 -2.39297095 2.18290905 -0.17052788 0.43197718 -0.03539480 +Sc 2.29645246 -1.55399093 4.63884731 -0.01448813 -0.00143372 -0.41920352 +S 0.61010286 -0.16764217 3.15181828 0.16811019 -0.16983229 0.11263204 +S 3.00579131 3.59005172 5.68630061 0.26385659 -0.11653575 0.16352937 +S 4.17994087 -0.59053097 3.29538469 0.02323322 0.10711214 0.05588481 +S 5.16071105 2.30078470 -0.70722124 0.46934360 0.01828791 -0.27591807 +S 1.12680970 3.04472000 1.93518364 -0.07697316 -0.04706246 0.20961323 +S 2.86480937 2.40601171 0.90486129 0.13117775 0.05741231 0.02816015 +S 0.72803735 2.19942177 8.12906674 -0.18286195 -0.16532275 -0.12158680 +S 0.65012407 -0.81319226 6.24425622 -0.26417586 -0.12129445 0.16504371 +Li 2.39969946 -1.07526693 1.64358696 -0.08268660 -0.04911065 0.06450462 +Li 4.54351358 1.85526505 4.21300396 -0.10210384 -0.05315458 -0.00132202 +Li -1.20566444 4.44348037 1.01105380 0.05274419 -0.07436669 0.03390844 +Li 4.79638674 -1.10844747 8.07136901 -0.03198945 0.24268499 -0.12228948 +16 +Lattice="5.22443431 -3.01632896 -2.6e-07 0.0 6.03265731 -2.6e-07 0.0 0.0 12.05264335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.69483184814453 pbc="T T T" +Sc 2.54607373 4.52020965 1.66125004 -1.50448549 0.75655413 1.11570680 +Sc 3.91832573 2.26224626 3.01316045 1.78776872 -0.53798783 0.48807389 +Sc 3.04758666 -0.25136089 11.04825623 0.07899506 -0.25676775 -0.62904453 +Sc 4.35369524 -2.01088603 9.03948227 -0.22464573 0.80657142 -1.11267376 +S 0.87073907 1.00544282 7.03070847 0.68468046 0.85248971 1.28017652 +S 3.91832573 2.76496768 7.03070817 -1.30974650 -0.74120021 0.78148365 +S 0.43536951 -0.25136074 5.02193475 -1.57451355 -0.25763431 -2.11864996 +S 2.61221716 -0.00000015 6.02632148 0.38596332 0.01636195 0.56832141 +S 2.61221716 -1.50816448 4.01754761 1.15433025 -1.71375060 -1.40950024 +S 4.78906480 -0.25136099 7.03070823 0.09135357 0.23673128 0.19540161 +S 0.43536951 2.76496792 10.04386927 0.30307409 0.76764131 1.09030354 +S 3.91832573 0.25136051 1.00438660 1.23927402 1.90140176 1.92248237 +Li 3.91832573 1.25680336 9.03948217 0.09581199 -0.24393463 -1.14181805 +Li 2.17684765 2.26224633 5.02193451 -0.79462391 0.09788544 1.04963529 +Li 2.61221716 2.51360708 -0.00000030 -0.20826066 -0.76239616 -1.04993629 +Li 1.30610858 -0.75408224 9.03948245 -0.20497553 -0.92196536 -1.02996278 +16 +Lattice="5.22443431 -3.01632896 -2.6e-07 0.0 6.03265731 -2.6e-07 0.0 0.0 12.05264335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.69483184814453 pbc="T T T" +Sc 2.54607373 4.52020965 1.66125004 -1.50448549 0.75655413 1.11570680 +Sc 3.91832573 2.26224626 3.01316045 1.78776872 -0.53798783 0.48807389 +Sc 3.04758666 -0.25136089 11.04825623 0.07899506 -0.25676775 -0.62904453 +Sc 4.35369524 -2.01088603 9.03948227 -0.22464573 0.80657142 -1.11267376 +S 0.87073907 1.00544282 7.03070847 0.68468046 0.85248971 1.28017652 +S 3.91832573 2.76496768 7.03070817 -1.30974650 -0.74120021 0.78148365 +S 0.43536951 -0.25136074 5.02193475 -1.57451355 -0.25763431 -2.11864996 +S 2.61221716 -0.00000015 6.02632148 0.38596332 0.01636195 0.56832141 +S 2.61221716 -1.50816448 4.01754761 1.15433025 -1.71375060 -1.40950024 +S 4.78906480 -0.25136099 7.03070823 0.09135357 0.23673128 0.19540161 +S 0.43536951 2.76496792 10.04386927 0.30307409 0.76764131 1.09030354 +S 3.91832573 0.25136051 1.00438660 1.23927402 1.90140176 1.92248237 +Li 3.91832573 1.25680336 9.03948217 0.09581199 -0.24393463 -1.14181805 +Li 2.17684765 2.26224633 5.02193451 -0.79462391 0.09788544 1.04963529 +Li 2.61221716 2.51360708 -0.00000030 -0.20826066 -0.76239616 -1.04993629 +Li 1.30610858 -0.75408224 9.03948245 -0.20497553 -0.92196536 -1.02996278 +4 +Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.537826538085938 pbc="T T T" +Sc 3.65450298 1.46253097 1.90071060 0.37888461 0.63908505 0.69178760 +Li 0.91179637 4.53751447 1.84298136 0.07250869 1.42856705 0.47567815 +S 0.82220326 2.55354770 1.37550855 -1.73379958 -4.12270546 -0.80420858 +S 3.00488031 3.65252414 1.50214732 1.28240609 2.05505323 -0.36325711 +4 +Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.956743240356445 pbc="T T T" +Sc 3.53948928 1.91012880 2.21526219 -0.07541541 -0.00003562 -0.02519655 +Li 0.98767226 4.19292061 2.31642732 0.08189065 0.00002839 -0.00233804 +S 0.68693517 1.91012482 1.15247236 -0.11755338 -0.00003286 0.17803085 +S 3.17928627 4.19294305 3.90359206 0.11107822 0.00004011 -0.15049696 +4 +Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.956743240356445 pbc="T T T" +Sc 3.53948928 1.91012880 2.21526219 -0.07541541 -0.00003562 -0.02519655 +Li 0.98767226 4.19292061 2.31642732 0.08189065 0.00002839 -0.00233804 +S 0.68693517 1.91012482 1.15247236 -0.11755338 -0.00003286 0.17803085 +S 3.17928627 4.19294305 3.90359206 0.11107822 0.00004011 -0.15049696 +4 +Lattice="3.84622629 -1.71449024 -1.27286588 0.0 4.21104898 -1.27286588 0.0 0.0 4.39921823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.451295852661133 pbc="T T T" +Sc 2.99221778 0.06545612 -0.83592672 -2.00298762 2.38518548 -2.63073182 +Li 0.12543063 3.12710200 1.88201223 2.90529227 0.35192072 0.38286674 +S 2.48110127 2.21415226 1.69442378 -1.47529125 -1.14362574 0.81908619 +S 0.76924526 0.76400296 1.70162524 0.57298720 -1.59348083 1.42877841 +4 +Lattice="3.84622629 -1.71449024 -1.27286588 0.0 4.21104898 -1.27286588 0.0 0.0 4.39921823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.35298728942871 pbc="T T T" +Sc 2.53969053 0.74045168 -0.89717715 0.00792547 0.23141199 -0.27168429 +Li 0.62092181 2.80941660 2.44193236 -0.02262909 -0.13096832 0.23725078 +S 2.56692850 2.34715546 1.35719971 -0.00343588 0.08905210 -0.18897800 +S 0.64045406 0.27368958 1.54017963 0.01813947 -0.18949589 0.22341141 +4 +Lattice="4.51725804 -1.16180969 -0.8657157 0.19785072 3.87403673 -1.55540163 0.20346536 -0.3667314 4.15794288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.719680786132812 pbc="T T T" +Sc 3.11075650 0.92061840 -0.79577182 -0.00128900 0.01982325 -0.02559768 +Li 1.05378409 2.53629173 1.90674577 0.00011166 -0.05373178 0.07152857 +S 3.31240124 2.01759430 1.39033201 0.00048181 0.01871744 -0.02501611 +S 0.85420480 0.11722891 1.50189031 0.00069529 0.01519114 -0.02091467 +4 +Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.734504699707031 pbc="T T T" +Sc 1.53946617 2.31778770 2.04214949 3.36451197 3.34883642 -9.65398884 +Li 2.60374042 -1.43842613 4.12163973 -3.81301427 -0.49819183 2.68393040 +S 0.13668504 1.96826643 4.41886925 2.55183768 0.91485798 4.38864613 +S 1.17976430 0.68113732 2.92592050 -2.10333610 -3.76550269 2.58141446 +4 +Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.906822204589844 pbc="T T T" +Sc 2.10752539 2.22876285 0.63651875 -0.01138046 -0.50224012 -0.00136680 +Li 2.09362677 -1.25812800 4.27760771 0.00331793 -0.00392437 0.00976287 +S 0.14377242 2.13112199 6.32708955 0.02224305 0.25845820 -0.49192622 +S 1.11473135 0.42700847 2.26736304 -0.01418048 0.24770631 0.48353016 +4 +Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.906822204589844 pbc="T T T" +Sc 2.10752539 2.22876285 0.63651875 -0.01138046 -0.50224012 -0.00136680 +Li 2.09362677 -1.25812800 4.27760771 0.00331793 -0.00392437 0.00976287 +S 0.14377242 2.13112199 6.32708955 0.02224305 0.25845820 -0.49192622 +S 1.11473135 0.42700847 2.26736304 -0.01418048 0.24770631 0.48353016 +4 +Lattice="4.27834623 -1.9e-07 -1.9e-07 0.0 4.27834623 -1.9e-07 0.0 0.0 4.27834623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.581018447875977 pbc="T T T" +Sc 0.73352973 3.24560921 4.22842323 0.55917603 -1.00113893 0.68910128 +Li 4.15764758 0.57868927 2.34020854 -0.42938974 2.19329453 -0.34151614 +S 3.39681549 2.92596469 2.37226321 -0.08719906 -0.43973362 0.30152154 +S 1.71133849 1.71133854 1.71133864 -0.04258742 -0.75242221 -0.64910650 +4 +Lattice="4.27834623 -1.9e-07 -1.9e-07 0.0 4.27834623 -1.9e-07 0.0 0.0 4.27834623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.039003372192383 pbc="T T T" +Sc 0.92061356 3.18539537 4.62135001 0.26073426 0.00502147 0.37869442 +Li 3.78125250 1.04517214 2.19063726 0.03627774 0.00157241 -0.07034375 +S 3.59929336 3.18439348 2.86199274 -0.32502103 0.00213650 -0.31751180 +S 1.69817188 1.04664073 0.97825358 0.02800894 -0.00873054 0.00916130 +4 +Lattice="3.7160357 -3.97e-05 -0.00077026 5.553e-05 5.01379612 -3.086e-05 0.00080517 2.232e-05 3.71592928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.215368270874023 pbc="T T T" +Sc 1.24252122 3.73244731 0.45489762 0.00005193 -0.00003153 -0.00018987 +Li 3.10038673 1.22561783 2.31197905 0.00033587 -0.00009359 0.00024790 +S 3.10096554 3.73246740 2.31244465 0.00001007 0.00012784 0.00000504 +S 1.24253758 1.22556379 0.45481576 -0.00039788 -0.00000263 -0.00006308 +4 +Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.925113677978516 pbc="T T T" +Li 2.41452651 1.54258451 1.31261879 -0.56596041 -0.41595531 -4.17327547 +S 0.47817544 1.51118914 1.72379095 1.82974219 -0.43545681 0.18084657 +S 0.33666632 3.35962044 1.92603162 1.50733423 0.38039821 -3.30366421 +Sc 2.22891701 3.34337560 2.22891725 -2.77111530 0.47101313 7.29609394 +4 +Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.19965934753418 pbc="T T T" +Li 2.29325507 1.51038989 0.86890743 0.00205043 -0.00383349 0.00346949 +S 0.43590592 1.51091595 0.86866887 -0.00195400 0.00192977 0.00051190 +S 0.43583537 3.36773358 2.72689959 0.00286925 0.00216820 -0.00386037 +Sc 2.29328887 3.36773031 2.72688272 -0.00296532 -0.00026432 -0.00012100 +4 +Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.19965934753418 pbc="T T T" +Li 2.29325507 1.51038989 0.86890743 0.00205043 -0.00383349 0.00346949 +S 0.43590592 1.51091595 0.86866887 -0.00195400 0.00192977 0.00051190 +S 0.43583537 3.36773358 2.72689959 0.00286925 0.00216820 -0.00386037 +Sc 2.29328887 3.36773031 2.72688272 -0.00296532 -0.00026432 -0.00012100 +4 +Lattice="3.03913457 -1.3e-07 -1.3e-07 0.0 3.85408583 -1.7e-07 0.0 0.0 4.10057805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2207374572753906 pbc="T T T" +Li 0.44521981 2.14973645 3.34233701 1.34773815 1.62415278 4.89060163 +S 1.29860059 0.87473144 2.01429209 4.59082794 -6.86921930 5.83370447 +S 2.35264352 3.45638188 1.85487802 -3.67415380 10.34949017 2.49853349 +Sc 0.00000000 1.92704291 1.64023130 -2.26441002 -5.10442019 -13.22283840 +4 +Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.669539451599121 pbc="T T T" +Li 1.23497146 0.60839574 3.61983485 0.52994788 0.51996613 0.27647024 +S 2.58028488 2.96517008 1.79332022 -2.10352015 4.51317501 -7.77702045 +S 2.53031384 1.29490849 1.80416826 -1.90006077 -2.51491380 1.49209034 +Sc 0.36371884 2.66735939 2.26413515 3.47363305 -2.51822710 6.00846004 +4 +Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.78107261657715 pbc="T T T" +Li 0.83796205 0.80006384 1.95098772 0.16876957 0.17294142 -0.06602292 +S 2.02402209 0.87218932 0.23685592 -0.26462138 -0.30903554 -0.03268754 +S 3.11166807 3.10796058 3.12270796 0.11283100 0.05150560 0.18608409 +Sc 0.73563678 2.75561990 4.17090686 -0.01697837 0.08458872 -0.08737400 +4 +Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.78107261657715 pbc="T T T" +Li 0.83796205 0.80006384 1.95098772 0.16876957 0.17294142 -0.06602292 +S 2.02402209 0.87218932 0.23685592 -0.26462138 -0.30903554 -0.03268754 +S 3.11166807 3.10796058 3.12270796 0.11283100 0.05150560 0.18608409 +Sc 0.73563678 2.75561990 4.17090686 -0.01697837 0.08458872 -0.08737400 +4 +Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.218132972717285 pbc="T T T" +Li 0.04362432 1.20185382 2.76448979 -1.66070461 2.83430791 4.05617905 +S 2.43351790 2.87672572 2.38516936 7.30664444 4.91293383 13.06248569 +S 0.54475223 3.21529714 1.64526196 -6.20517731 -4.42783594 -5.11169863 +Sc 2.01029855 1.33094674 1.56900833 0.55923808 -3.31940532 -12.00696468 +4 +Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.15243148803711 pbc="T T T" +Li 0.24081033 1.32338099 3.07295495 0.02575906 0.00349273 -0.00368722 +S 2.29442381 2.98840772 3.07159127 -0.24526362 -0.00246638 -0.02635591 +S 0.25716909 2.98852590 1.10570516 0.17874922 -0.00239372 0.03670922 +Sc 2.23978981 1.32450885 1.11367810 0.04075515 0.00136739 -0.00666614 +4 +Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.15243148803711 pbc="T T T" +Li 0.24081033 1.32338099 3.07295495 0.02575906 0.00349273 -0.00368722 +S 2.29442381 2.98840772 3.07159127 -0.24526362 -0.00246638 -0.02635591 +S 0.25716909 2.98852590 1.10570516 0.17874922 -0.00239372 0.03670922 +Sc 2.23978981 1.32450885 1.11367810 0.04075515 0.00136739 -0.00666614 +4 +Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.083919525146484 pbc="T T T" +Li 1.00091810 2.16392608 3.98062498 0.24447682 1.91824877 1.79465735 +S 1.30390194 4.68042912 1.98579450 -1.17228782 5.78708172 0.78185105 +S 2.21889319 3.27308662 1.97344077 1.49844944 -7.10571909 -1.36427236 +Sc 0.00000000 1.49244772 2.26810819 -0.57063866 -0.59960991 -1.21223593 +4 +Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.44405746459961 pbc="T T T" +Li 0.91965302 1.97335772 4.03881522 -0.38405252 0.24577975 1.04033053 +S 1.63554024 5.08364481 2.22897451 0.24191785 -0.43718487 -0.32509500 +S 2.01588404 2.95298445 1.65771226 0.09102467 -0.46590617 -0.39229208 +Sc -0.04736405 1.59990256 2.28246642 0.05111015 0.65731084 -0.32294384 +4 +Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.44405746459961 pbc="T T T" +Li 0.91965302 1.97335772 4.03881522 -0.38405252 0.24577975 1.04033053 +S 1.63554024 5.08364481 2.22897451 0.24191785 -0.43718487 -0.32509500 +S 2.01588404 2.95298445 1.65771226 0.09102467 -0.46590617 -0.39229208 +Sc -0.04736405 1.59990256 2.28246642 0.05111015 0.65731084 -0.32294384 +4 +Lattice="3.13311527 -1.4e-07 -1.4e-07 0.0 3.13311527 -1.4e-07 0.0 0.0 5.45075044" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.622161865234375 pbc="T T T" +Li 2.87019066 1.94105677 1.98031749 0.58947957 1.78022838 -3.84219885 +S 1.17237946 3.03543772 3.06525189 1.10240960 14.15902519 -6.98399687 +S 1.39431177 1.59974832 3.23807033 1.14598036 -15.84592724 5.60223675 +Sc 2.81980374 0.62662318 3.27045044 -2.83787107 -0.09332542 5.22395897 +16 +Lattice="4.64840121 -2.68375605 -2.3e-07 0.0 5.36751155 -2.3e-07 0.0 0.0 14.4560243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.06139373779297 pbc="T T T" +Sc 2.06057801 3.87429325 11.44588825 1.01425576 2.38499904 -3.05474067 +Sc 3.48630091 2.01281662 9.63734924 1.14663184 -0.48502612 -0.53133821 +Sc 2.71156736 -1.11823174 6.02334335 -0.57438958 0.79379904 -1.50814414 +Sc 3.09893416 1.34187768 2.40933714 -0.00833256 -0.09679690 -1.79298592 +S 3.09893416 -1.34187810 1.20466847 0.24543658 0.19198307 0.62779933 +S 3.09893416 1.34187768 -0.00000029 0.39408314 0.28014517 -0.56747645 +S 3.09893416 -0.89458543 13.25135546 2.16480565 1.30606222 1.77272439 +S 1.54946705 2.68375571 13.25135543 -1.88595140 -2.00318813 1.24078822 +S 1.16210030 2.90740204 9.63734937 -1.43476367 -0.81853968 -1.90050650 +S 0.38736675 2.90740206 6.02334335 0.09631412 0.21788053 2.05648518 +S 2.32420061 3.13104825 3.61400577 -0.48847979 0.78647643 1.87589109 +S 3.87366766 -0.44729287 3.61400581 0.10066833 -1.12081933 1.17812049 +Li 2.71156736 1.56552403 7.22801188 -0.99823213 -0.35981065 -0.80684018 +Li 4.26103446 1.11823133 12.04668650 -1.19134104 -0.73116225 1.49958825 +Li 0.00000000 0.00000000 6.02334351 1.20444143 -0.57238436 -0.33185041 +Li 0.77473355 -0.44729268 -0.00000004 0.21485285 0.22638187 0.24248536 +16 +Lattice="4.64840121 -2.68375605 -2.3e-07 0.0 5.36751155 -2.3e-07 0.0 0.0 14.4560243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.06139373779297 pbc="T T T" +Sc 2.06057801 3.87429325 11.44588825 1.01425576 2.38499904 -3.05474067 +Sc 3.48630091 2.01281662 9.63734924 1.14663184 -0.48502612 -0.53133821 +Sc 2.71156736 -1.11823174 6.02334335 -0.57438958 0.79379904 -1.50814414 +Sc 3.09893416 1.34187768 2.40933714 -0.00833256 -0.09679690 -1.79298592 +S 3.09893416 -1.34187810 1.20466847 0.24543658 0.19198307 0.62779933 +S 3.09893416 1.34187768 -0.00000029 0.39408314 0.28014517 -0.56747645 +S 3.09893416 -0.89458543 13.25135546 2.16480565 1.30606222 1.77272439 +S 1.54946705 2.68375571 13.25135543 -1.88595140 -2.00318813 1.24078822 +S 1.16210030 2.90740204 9.63734937 -1.43476367 -0.81853968 -1.90050650 +S 0.38736675 2.90740206 6.02334335 0.09631412 0.21788053 2.05648518 +S 2.32420061 3.13104825 3.61400577 -0.48847979 0.78647643 1.87589109 +S 3.87366766 -0.44729287 3.61400581 0.10066833 -1.12081933 1.17812049 +Li 2.71156736 1.56552403 7.22801188 -0.99823213 -0.35981065 -0.80684018 +Li 4.26103446 1.11823133 12.04668650 -1.19134104 -0.73116225 1.49958825 +Li 0.00000000 0.00000000 6.02334351 1.20444143 -0.57238436 -0.33185041 +Li 0.77473355 -0.44729268 -0.00000004 0.21485285 0.22638187 0.24248536 +4 +Lattice="3.46363274 -1.99972956 -1.7e-07 0.0 3.99945872 -1.7e-07 0.0 0.0 5.24724682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9919052124023438 pbc="T T T" +Sc 3.25386479 1.00528202 2.07867944 7.06241655 28.57620621 -26.97668648 +Li 1.94979151 2.68840552 3.03763240 -4.35186005 -0.62957627 1.83907104 +S 1.23138978 1.12341063 2.66968450 0.11038876 -8.49091148 -1.06205833 +S 3.11726947 -0.19997276 3.14834850 -2.82094646 -19.45571518 26.19967461 +4 +Lattice="6.00122059 -3.06511819 0.4595896 0.0 2.90619154 0.72754523 0.0 0.0 3.96663818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.910272598266602 pbc="T T T" +Sc 1.73084852 0.07219134 3.09591439 -0.20791133 -0.00696415 0.79768401 +Li 3.85449757 0.36687476 1.86580582 -1.50516808 -0.11321123 -3.47856355 +S 4.65443303 -1.43054869 2.33184941 0.96888328 0.46618903 2.42826509 +S 5.40109853 -0.43820432 4.37329670 0.74419641 -0.34601343 0.25261465 +4 +Lattice="6.00122059 -3.06511819 0.4595896 0.0 2.90619154 0.72754523 0.0 0.0 3.96663818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.011171340942383 pbc="T T T" +Sc 1.33636806 -0.34247306 2.07308466 0.33055803 0.04892373 0.39325190 +Li 3.52533734 1.63751018 0.87136098 0.10776621 -0.11328341 0.00445294 +S 5.46231380 -2.03885510 3.14690471 -0.49544239 0.35372233 -0.19070074 +S 5.31685838 -0.68586889 5.57551592 0.05711863 -0.28936243 -0.20700419 +4 +Lattice="5.70343049 -3.38669513 0.18023146 0.04911714 3.37208002 1.05877541 -0.07598893 0.26848996 4.60117731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.852577209472656 pbc="T T T" +Sc 1.11128455 -0.18418041 2.18922049 -0.30607107 0.21154334 0.15665007 +Li 3.41154020 -1.00490504 4.67656953 0.03612618 -0.10329062 -0.15887162 +S 5.14673010 -2.05580683 3.41478722 0.02234023 0.43969265 -0.62412608 +S 5.08783069 -0.74606978 1.75902716 0.24760464 -0.54794526 0.62634766 +4 +Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.028614044189453 pbc="T T T" +Sc 3.00912057 0.54649559 2.57829785 1.66592836 -10.35478401 -11.95253944 +Li 1.82992596 2.92846632 2.54162326 -1.43751001 5.50617790 -8.04863644 +S 0.23230726 2.48726448 3.47306905 -1.62948895 8.97152805 7.01083088 +S 1.52344320 1.30789755 3.42742619 1.40107012 -4.12292194 12.99034500 +4 +Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57591438293457 pbc="T T T" +Sc 3.17173357 0.44906389 1.87100798 0.00280297 0.16059783 0.73982847 +Li 1.64882303 2.65446773 2.39140639 -0.00043196 -0.01517598 0.15055776 +S 0.12506804 3.20352578 3.89899612 -0.00049552 0.32194182 -0.19073685 +S 1.64917235 0.96306649 3.85900580 -0.00187555 -0.46736348 -0.69964963 +4 +Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57591438293457 pbc="T T T" +Sc 3.17173357 0.44906389 1.87100798 0.00280297 0.16059783 0.73982847 +Li 1.64882303 2.65446773 2.39140639 -0.00043196 -0.01517598 0.15055776 +S 0.12506804 3.20352578 3.89899612 -0.00049552 0.32194182 -0.19073685 +S 1.64917235 0.96306649 3.85900580 -0.00187555 -0.46736348 -0.69964963 +4 +Lattice="2.68400463 -0.96957928 0.65281536 0.0 4.56183894 1.87918723 0.0 0.0 5.91750137" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.920595169067383 pbc="T T T" +Sc 2.54690575 1.67709340 6.70875035 -0.30485079 -0.33324692 -0.45192260 +Li 1.01805732 3.38710889 2.60239166 1.46339154 2.72971439 0.60221153 +S 0.11051397 0.56110726 2.38221409 -0.22121626 -1.63737416 -0.74993241 +S 1.87880324 1.59107328 3.19980876 -0.93732464 -0.75909364 0.59964359 +4 +Lattice="2.68400463 -0.96957928 0.65281536 0.0 4.56183894 1.87918723 0.0 0.0 5.91750137" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.963623046875 pbc="T T T" +Sc 0.13583385 2.38373247 6.23232643 0.29913086 -0.07510090 0.07605869 +Li 1.20318527 3.75103074 2.51254841 0.15812969 0.16390724 -0.25427526 +S 2.36685067 -0.70092889 2.64571260 -0.64679050 0.15479100 0.11070335 +S 1.84841049 1.78254851 3.50257743 0.18953013 -0.24359736 0.06751330 +4 +Lattice="3.2286769 -1.13908304 0.55721056 0.02787981 5.98819953 2.2958901 0.81171232 1.31348524 4.2922672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.709815979003906 pbc="T T T" +Sc 0.90093889 4.26413717 4.85666116 -0.07675138 -0.10968043 0.21795121 +Li 1.50021051 5.32133785 2.26449641 -0.02162596 -0.05384265 0.13172916 +S 3.03894224 -0.46245639 2.32201419 0.02518427 0.17771205 -0.14386979 +S 2.63416207 2.78893522 3.41870627 0.07319305 -0.01418900 -0.20581056 +4 +Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.327486038208008 pbc="T T T" +Sc 2.85470932 2.66381133 3.07999505 -5.11960745 -4.20133638 8.99304199 +Li 0.68361924 0.84402702 2.28036640 0.76723158 0.07574224 1.30306578 +S 4.95501706 2.38332525 2.03993745 5.45284796 0.71392065 -1.73544669 +S 3.49624274 0.93381485 1.89238939 -1.10047078 3.41167355 -8.56066418 +4 +Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.657869338989258 pbc="T T T" +Sc 3.33564813 2.48448259 3.79440437 0.11928850 -0.00040758 0.28044438 +Li 0.80266586 0.92667277 2.48965365 -0.06895882 0.00538504 -0.03451312 +S 5.07769098 2.48501863 1.59257283 -0.42592978 -0.00506681 -0.10269812 +S 2.77358335 0.92880450 1.41605738 0.37559965 0.00008929 -0.14323309 +4 +Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.657869338989258 pbc="T T T" +Sc 3.33564813 2.48448259 3.79440437 0.11928850 -0.00040758 0.28044438 +Li 0.80266586 0.92667277 2.48965365 -0.06895882 0.00538504 -0.03451312 +S 5.07769098 2.48501863 1.59257283 -0.42592978 -0.00506681 -0.10269812 +S 2.77358335 0.92880450 1.41605738 0.37559965 0.00008929 -0.14323309 +4 +Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.250682830810547 pbc="T T T" +Sc 2.08228826 0.69159011 0.30121352 1.27728796 -0.21932584 1.11497962 +Li 1.44162814 2.80428861 2.49262766 0.16676301 -0.69403088 0.85351765 +S 0.81392118 0.26508130 2.37299443 -0.33568299 -0.69324446 0.61501968 +S 3.27312231 2.25694235 1.59762702 -1.10836828 1.60660112 -2.58351707 +4 +Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.972713470458984 pbc="T T T" +Sc 1.44889633 1.24068482 0.19331005 0.00083823 -0.28322515 -0.00876224 +Li 1.44738403 2.70744173 2.19131505 0.00048872 0.13182795 0.00545781 +S 1.44868001 0.06396579 2.18970928 0.00130452 1.14896643 0.00557546 +S 3.26599949 2.00581009 2.19012829 -0.00263178 -0.99756986 -0.00227110 +4 +Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.972713470458984 pbc="T T T" +Sc 1.44889633 1.24068482 0.19331005 0.00083823 -0.28322515 -0.00876224 +Li 1.44738403 2.70744173 2.19131505 0.00048872 0.13182795 0.00545781 +S 1.44868001 0.06396579 2.18970928 0.00130452 1.14896643 0.00557546 +S 3.26599949 2.00581009 2.19012829 -0.00263178 -0.99756986 -0.00227110 +4 +Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.113950729370117 pbc="T T T" +Li 1.59358847 3.49394724 2.87310742 -3.41852617 2.29711008 5.67421103 +S 3.20012938 0.98056406 1.82301311 3.90801764 -1.99968123 2.27891207 +S 2.88972039 3.10573374 1.69530681 6.25755262 1.20740128 -3.18371439 +Sc 1.43204348 1.86494489 1.59110601 -6.74704361 -1.50482905 -4.76940727 +4 +Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.738044738769531 pbc="T T T" +Li 1.38468519 3.75992594 3.48722063 0.00119958 0.00032921 0.00033731 +S 3.17363740 0.90775591 1.49842258 -0.00197053 -4.47686148 0.00065375 +S 3.17359193 2.88243295 1.49843344 0.00193860 4.47593927 0.00019799 +Sc 1.38356719 1.89507513 1.49845671 -0.00116748 0.00059421 -0.00118900 +4 +Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.738044738769531 pbc="T T T" +Li 1.38468519 3.75992594 3.48722063 0.00119958 0.00032921 0.00033731 +S 3.17363740 0.90775591 1.49842258 -0.00197053 -4.47686148 0.00065375 +S 3.17359193 2.88243295 1.49843344 0.00193860 4.47593927 0.00019799 +Sc 1.38356719 1.89507513 1.49845671 -0.00116748 0.00059421 -0.00118900 12 -Lattice="5.18011092 1.13398334 1.57281204 0.0 4.69614806 -2.5606535 0.0 0.0 6.53240918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.75735881 stress="-0.09227318098436704 -0.003632038218791615 0.0042089649683146844 -0.003632038218791615 -0.06642293690246313 0.013774567955548088 0.0042089649683146844 0.013774567955548088 -0.09952354294146495" free_energy=-54.89851882 pbc="T T T" -Li 5.03319536 3.49797073 4.83747398 -0.01169477 0.00771688 0.06646197 -Li 1.55681468 2.82544716 4.80512268 0.03277209 0.03198734 0.03262504 -Li 3.29757951 5.06060620 -0.12297846 -0.01861539 0.01804870 -0.00961527 -S 1.20226805 0.37453375 3.41215009 0.03170205 -0.04085058 -0.01158835 -S 4.15076191 5.57872391 4.41865014 0.00633995 0.00187994 0.00342505 -S 0.75028887 0.54812993 6.24248107 0.00341822 -0.01004092 -0.02222907 -S 0.18760455 3.63890880 -0.34546666 -0.06239364 -0.07270195 -0.08662826 -S 1.53984361 2.09214144 1.68067252 -0.04079936 0.02021801 0.03610702 -S 3.45014222 2.02563145 4.30459665 0.04072068 0.01026523 -0.01484191 -Sc 3.89213933 3.00931359 2.00584869 -0.01814989 0.05443291 0.04856077 -Sc 2.86336371 4.27927886 2.33230589 0.02046757 -0.02465942 -0.01366354 -Sc 3.20773240 3.45445696 2.79017435 0.01623249 0.00370384 -0.02861344 -16 -Lattice="5.36669053 0.21992323 -1.87242879 0.0 8.42136581 -0.40274237 0.0 0.0 6.57370081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.34710299 stress="-0.08202127702024699 0.001791622997573577 -0.008934826419357025 0.001791622997573577 -0.08559183795325047 0.006461866853874392 -0.008934826419357025 0.006461866853874392 -0.08649672012490274" free_energy=-72.45529443 pbc="T T T" -Sc 0.04480822 2.13117594 0.48302763 -2.76701008 -1.78925248 1.86665147 -Sc 2.23612107 0.09163468 0.31543815 0.11928052 3.56559356 -1.51190130 -Sc 0.44722419 4.93079030 -0.39096877 -0.95173022 2.88775753 0.10374815 -Sc 2.23612107 6.40765904 4.39584854 1.27293083 0.39171505 1.70686733 -Li 0.89444844 0.03665387 2.42697055 -0.80114294 -0.56409127 1.50265861 -Li 4.02501790 3.67384487 3.35814469 -1.93323680 -0.64620044 -0.30541690 -Li 1.34167263 2.86210272 4.87572933 0.85575254 -0.01129572 -0.63402588 -Li 4.47224209 7.90285471 -1.38172945 0.30088258 0.42160388 -0.36983312 -S 4.02501790 5.77918632 2.16184228 2.53423444 0.01496853 2.97906325 -S 4.91946634 3.71049874 1.40264802 0.54794462 1.14855905 0.17051088 -S 4.02501790 1.56850342 0.71978826 0.70551436 -1.88181077 -0.47616390 -S 2.68334526 6.42598597 0.40515403 -0.04644760 -0.73161452 -3.91770205 -S 1.78889683 5.68755164 2.39421257 -3.01048842 -0.20707490 -0.18327117 -S 1.34167263 2.16032226 2.71805762 0.28339751 -0.14280922 0.32399534 -S 1.78889683 3.58221019 0.85147296 1.69865582 -0.72860299 -2.20739842 -S 3.13056946 1.53184955 4.31871014 1.19146286 -1.72744530 0.95221774 -16 -Lattice="5.36669053 0.21992323 -1.87242879 0.0 8.42136581 -0.40274237 0.0 0.0 6.57370081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.18345002 stress="-0.07683894409127556 0.0007953476623343324 -0.006741060067776519 0.0007953476623343324 -0.07535525342375536 0.004394890911892153 -0.006741060067776519 0.004394890911892153 -0.0764068741864892" free_energy=-73.42069752 pbc="T T T" -Sc 0.01939447 2.11430428 0.50138039 -2.32954410 -1.31146339 1.86715870 -Sc 2.23791000 0.12430027 0.30127112 0.13539102 2.90466714 -1.29165726 -Sc 0.43918215 4.95806943 -0.38972190 -0.72256264 2.46251926 0.27559405 -Sc 2.24768125 6.41132000 4.41110504 1.10567208 0.15642395 0.95181983 -Li 0.88685248 0.03099351 2.44123962 -0.72165059 -0.60480634 1.42242292 -Li 4.00643240 3.66751109 3.35555939 -1.84272504 -0.63939835 -0.28811134 -Li 1.34981970 2.86209939 4.86987617 0.77797405 0.00926859 -0.47295917 -Li 4.47490306 7.90685426 -1.38523372 0.26213820 0.40562001 -0.32973152 -S 4.04936545 5.77922260 2.19063385 2.22283871 0.07594692 2.78867824 -S 4.92477598 3.72166023 1.40400085 0.54664788 1.13024867 0.17980804 -S 4.03119737 1.54995393 0.71483738 0.79989991 -1.79677589 -0.32315344 -S 2.68223318 6.42067309 0.36712763 -0.02806784 -0.17387830 -3.53274468 -S 1.76037190 5.68593200 2.39414483 -2.69995632 0.08351443 0.12372010 -S 1.34455401 2.15923751 2.72008121 0.28717550 -0.08392178 0.10246664 -S 1.80371742 3.57508545 0.82997465 1.09722564 -0.88598638 -2.37615302 -S 3.14214804 1.51560711 4.32807020 1.10954353 -1.73197854 0.90284190 -4 -Lattice="3.58356206 -1.6e-07 -1.6e-07 0.0 3.58356206 -1.6e-07 0.0 0.0 3.56225851" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.31884369 stress="-1.899640801474364 0.31013676487919956 0.12462728716531775 0.31013676487919956 -1.4217900761855882 0.1472594618264948 0.12462728716531775 0.1472594618264948 -0.2756933276865851" free_energy=3.30183016 pbc="T T T" -Li 0.21571771 1.96180982 1.33817496 -3.51763629 2.82214401 -3.17500775 -S 2.74746579 0.60061226 2.04027180 -19.02242976 9.80380785 13.85006383 -S 1.79845552 2.71368762 1.92794102 12.01123356 -24.51358418 7.60822035 -Sc 0.71671241 0.35835625 1.42490346 10.52883249 11.88763233 -18.28327643 -4 -Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.4538249 stress="-0.3321545480948763 -0.04991139292749815 0.2002638400002298 -0.04991139292749815 -0.3035829473826261 0.015562070808117489 0.2002638400002298 0.015562070808117489 -0.2141218586242399" free_energy=-15.48202115 pbc="T T T" -Sc 1.75498915 1.75719330 3.93680264 -10.61721285 -0.58117448 11.69254008 -Li 0.30864094 0.32699457 1.85567848 0.73901956 0.08890444 -1.73500041 -S 3.13908405 2.34993164 2.77580333 12.71947892 1.30701716 -8.38044845 -S 2.19738667 0.00000011 2.75279379 -2.84128564 -0.81474712 -1.57709122 -4 -Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.79259813 stress="-0.07368630355562857 -1.5333515469557403e-07 0.00038816531955725814 -1.5333515469557403e-07 -0.20572294421910967 3.895169807735595e-06 0.00038816531955725814 3.895169807735595e-06 -0.03223160196546541" free_energy=-22.79261205 pbc="T T T" -Sc 1.84568812 2.12487312 4.68124590 0.00343464 0.00007542 -0.00264524 -Li 0.02561472 0.09222382 1.41546128 0.00533447 -0.00175282 0.00017095 -S 3.67596410 2.12486011 1.66935009 -0.00073320 0.00099714 -0.00162228 -S 1.85283380 0.09216260 3.55502092 -0.00803591 0.00068026 0.00409657 -4 -Lattice="3.66231111 -1.6e-07 -1.6e-07 0.0 4.06537762 -1.8e-07 0.0 0.0 4.5879895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.79259813 stress="-0.07368630355562857 -1.5333515469557403e-07 0.00038816531955725814 -1.5333515469557403e-07 -0.20572294421910967 3.895169807735595e-06 0.00038816531955725814 3.895169807735595e-06 -0.03223160196546541" free_energy=-22.79261205 pbc="T T T" -Sc 1.84568812 2.12487312 4.68124590 0.00343464 0.00007542 -0.00264524 -Li 0.02561472 0.09222382 1.41546128 0.00533447 -0.00175282 0.00017095 -S 3.67596410 2.12486011 1.66935009 -0.00073320 0.00099714 -0.00162228 -S 1.85283380 0.09216260 3.55502092 -0.00803591 0.00068026 0.00409657 -4 -Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.67780054 stress="-0.4475145690192311 0.31169253451011286 -0.12792841697294102 0.31169253451011286 -1.167257170920516 0.14865965827230226 -0.12792841697294102 0.14865965827230226 -0.14694751188070762" free_energy=-9.70384193 pbc="T T T" -Li 2.57755892 4.08832677 0.50563404 -0.97799650 -1.89529106 -1.76367528 -S 1.31965735 2.49105934 2.09386812 17.48781121 -28.31956152 9.12956868 -S 0.73294613 3.83536804 1.79826670 -12.28097773 28.92682315 -7.06629678 -Sc 3.28881441 1.30459416 1.70196806 -4.22883698 1.28802943 -0.29959661 -4 -Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.96224696 stress="-0.5040856697851024 0.21959001071575246 1.1592292484411717e-06 0.21959001071575246 -0.5871157465275629 -2.70507629666693e-06 1.1592292484411717e-06 -2.70507629666693e-06 -0.08957376612345086" free_energy=-15.01781909 pbc="T T T" -Li 2.58302332 3.69425550 0.24872881 -0.00101146 0.00229277 -0.00173067 -S 1.45614461 2.44826131 1.95031826 0.00078758 0.00180692 0.00023044 -S 0.66032103 4.09615020 1.95052446 0.00053136 0.00002433 0.00198879 -Sc 3.21948788 1.48068121 1.95016535 -0.00030748 -0.00412402 -0.00048856 -4 -Lattice="3.65423823 -1.6e-07 -1.6e-07 0.0 4.34864666 -1.9e-07 0.0 0.0 3.40393571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.96224696 stress="-0.5040856697851024 0.21959001071575246 1.1592292484411717e-06 0.21959001071575246 -0.5871157465275629 -2.70507629666693e-06 1.1592292484411717e-06 -2.70507629666693e-06 -0.08957376612345086" free_energy=-15.01781909 pbc="T T T" -Li 2.58302332 3.69425550 0.24872881 -0.00101146 0.00229277 -0.00173067 -S 1.45614461 2.44826131 1.95031826 0.00078758 0.00180692 0.00023044 -S 0.66032103 4.09615020 1.95052446 0.00053136 0.00002433 0.00198879 -Sc 3.21948788 1.48068121 1.95016535 -0.00030748 -0.00412402 -0.00048856 -4 -Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.02858839 stress="-0.8418777089547705 0.11392020136260873 0.01981890428169204 0.11392020136260873 -0.9427179034829667 0.03555392338177851 0.01981890428169204 0.03555392338177851 -0.3146408507935207" free_energy=-9.05549663 pbc="T T T" -Li 2.59290205 1.78151320 4.40068733 0.23274295 0.00317462 0.60661513 -S 1.53191507 2.01153378 2.25292766 1.88442354 -5.16267039 -1.88686112 -S 1.68133086 0.42264882 2.97965068 -3.42000210 -1.40379842 13.29423845 -Sc 0.00000000 3.14313563 1.92937780 1.30283561 6.56329418 -12.01399246 -4 -Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.15196031 stress="-0.247378764472357 -3.7587616257894157e-07 9.051062043808348e-07 -3.7587616257894157e-07 -0.2099297733554845 -2.4173988995458444e-07 9.051062043808348e-07 -2.4173988995458444e-07 -0.15500784802738773" free_energy=-23.16515956 pbc="T T T" -Li 2.24576341 1.83165580 4.08744387 0.00025577 0.00536269 -0.00533584 -S 2.24637595 1.84667426 1.67307822 -0.00057605 -0.00540242 -0.00767286 -S 0.65672309 0.08606817 4.10308070 0.00021543 0.00569821 0.00476719 -Sc 0.65728550 3.59443319 1.69904074 0.00010486 -0.00565848 0.00824151 -4 -Lattice="3.17819856 -1.4e-07 -1.4e-07 0.0 3.49237292 -1.5e-07 0.0 0.0 4.82344412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.15196031 stress="-0.247378764472357 -3.7587616257894157e-07 9.051062043808348e-07 -3.7587616257894157e-07 -0.2099297733554845 -2.4173988995458444e-07 9.051062043808348e-07 -2.4173988995458444e-07 -0.15500784802738773" free_energy=-23.16515956 pbc="T T T" -Li 2.24576341 1.83165580 4.08744387 0.00025577 0.00536269 -0.00533584 -S 2.24637595 1.84667426 1.67307822 -0.00057605 -0.00540242 -0.00767286 -S 0.65672309 0.08606817 4.10308070 0.00021543 0.00569821 0.00476719 -Sc 0.65728550 3.59443319 1.69904074 0.00010486 -0.00565848 0.00824151 -4 -Lattice="3.35227686 -1.79668997 0.54697877 0.0 3.19168722 0.9686009 0.0 0.0 4.62701924" Properties=species:S:1:pos:R:3:forces:R:3 energy=46.88157926 stress="-0.2682979109602546 0.30887754777803333 0.5486469367535038 0.30887754777803333 -1.1552971213908754 -1.3393827859306136 0.5486469367535038 -1.3393827859306136 -2.7623807912701257" free_energy=46.86154702 pbc="T T T" -Li 2.86728654 -1.49862403 0.49313639 -42.57562188 111.84026352 173.74169052 -S 3.27493712 -1.57793851 2.81814256 7.12698248 1.58342027 -15.00706546 -S 2.42344133 0.19307097 2.88169448 -5.19778783 -1.19982182 -0.03906589 -Sc 3.01704917 1.29785224 5.48514197 40.64642723 -112.22386197 -158.69555916 -4 -Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.28733032 stress="-0.7172103239692961 0.16980460558346952 0.026475380872066214 0.16980460558346952 -0.7225630141962437 -0.03597742964893475 0.026475380872066214 -0.03597742964893475 -0.06714628320208728" free_energy=-12.31009119 pbc="T T T" -Li 2.31384574 1.03325198 1.03241119 -0.76085139 -1.94724252 -2.72294462 -S 0.40058922 0.62756852 2.24796854 1.24344862 -6.30524829 -1.78359820 -S 3.74147087 2.00869563 2.05197839 -2.52312903 3.26198130 1.22136195 -Sc 1.90149255 2.82425006 2.25490551 2.04053180 4.99050950 3.28518087 -4 -Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.59462181 stress="0.10060523588186913 -0.016860604972822234 -0.015647345033334793 -0.016860604972822234 -0.18299715921681736 -0.019196094538343176 -0.015647345033334793 -0.019196094538343176 -0.18013929137593368" free_energy=-20.62329425 pbc="T T T" -Li 2.08803608 1.63244208 0.94911518 -0.00365293 -0.00310769 -0.00359073 -S 0.19812796 -0.14028270 1.21632786 -0.00128377 0.00110193 0.00460059 -S 4.00095048 1.46045309 2.70128869 -0.00328733 0.00527558 0.00210446 -Sc 2.07028386 3.54115375 2.72053190 0.00822403 -0.00326982 -0.00311431 -4 -Lattice="3.8029851 -0.30700103 -0.28492921 0.0 3.81535651 -0.28492921 0.0 0.0 3.82598092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.59462181 stress="0.10060523588186913 -0.016860604972822234 -0.015647345033334793 -0.016860604972822234 -0.18299715921681736 -0.019196094538343176 -0.015647345033334793 -0.019196094538343176 -0.18013929137593368" free_energy=-20.62329425 pbc="T T T" -Li 2.08803608 1.63244208 0.94911518 -0.00365293 -0.00310769 -0.00359073 -S 0.19812796 -0.14028270 1.21632786 -0.00128377 0.00110193 0.00460059 -S 4.00095048 1.46045309 2.70128869 -0.00328733 0.00527558 0.00210446 -Sc 2.07028386 3.54115375 2.72053190 0.00822403 -0.00326982 -0.00311431 -4 -Lattice="3.26146872 -1.4e-07 -1.4e-07 0.0 3.26146872 -1.4e-07 0.0 0.0 4.63803338" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.33581536 stress="-1.7705592692543177 -0.18910384537300073 0.4255919311377334 -0.18910384537300073 -2.031760094617154 0.12673767767164762 0.4255919311377334 0.12673767767164762 -0.4552156115508836" free_energy=10.31889632 pbc="T T T" -Li 2.21371152 2.37288020 2.39181038 -1.93234624 -0.49691665 -1.30078198 -S 0.71780475 1.47145463 2.34915700 23.97809874 2.06757312 0.21742601 -S 0.53348855 2.96839521 1.83693086 12.03694102 6.11713532 -24.41786408 -Sc 2.60917498 0.65229386 2.78282017 -34.08269351 -7.68779179 25.50122005 -16 -Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.97630214 stress="-0.04945022749766491 -0.0165013576635508 -0.018946875160893623 -0.0165013576635508 -0.08532137543097022 0.0057421059080279896 -0.018946875160893623 0.0057421059080279896 -0.1009329603119871" free_energy=-73.10050102 pbc="T T T" -Sc 3.01463722 3.75642361 4.89750165 1.35228969 -4.08377159 3.31028236 -Sc 3.41132770 5.11699139 2.27421807 -0.29117769 1.28922910 2.43170730 -Sc 5.11699154 4.54843672 -0.00000043 -1.22690522 -3.85964038 0.32067442 -Sc 5.68554614 -0.00000025 1.70566360 1.29558179 3.32321494 1.63146927 -S 0.00000000 2.27421844 0.56855449 -2.23357275 1.07794765 0.54184152 -S 1.70566385 1.70566377 5.11699139 1.41478315 -0.69550615 -0.95747726 -S 6.25410080 1.70566357 3.41132734 -1.65940738 -0.87362340 -0.17107047 -S 2.27421844 2.84277300 2.84277288 1.15719216 -1.81749735 -1.18654252 -S 1.13710925 0.56855454 -0.00000007 2.33284215 1.17431799 1.05246218 -S 6.25410080 6.25410052 6.25410025 -0.25645057 1.48414400 -3.19244055 -S 2.27421844 4.54843685 0.56855429 -0.57271434 -0.81242746 -4.52681245 -S 1.70566385 5.11699147 3.97988199 -3.44233488 5.11467680 -0.82555192 -Li 4.54843695 5.68554594 4.54843650 1.18966494 1.98892359 -0.28568375 -Li 0.00000000 4.54843695 2.27421824 0.83063525 -1.48353319 0.72204371 -Li 3.97988229 1.13710908 6.25410057 -0.04729578 -0.24213644 -0.26085935 -Li 4.54843695 2.84277290 1.70566352 0.15686948 -1.58431809 1.39595750 -16 -Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.97630214 stress="-0.04945022749766491 -0.0165013576635508 -0.018946875160893623 -0.0165013576635508 -0.08532137543097022 0.0057421059080279896 -0.018946875160893623 0.0057421059080279896 -0.1009329603119871" free_energy=-73.10050102 pbc="T T T" -Sc 3.01463722 3.75642361 4.89750165 1.35228969 -4.08377159 3.31028236 -Sc 3.41132770 5.11699139 2.27421807 -0.29117769 1.28922910 2.43170730 -Sc 5.11699154 4.54843672 -0.00000043 -1.22690522 -3.85964038 0.32067442 -Sc 5.68554614 -0.00000025 1.70566360 1.29558179 3.32321494 1.63146927 -S 0.00000000 2.27421844 0.56855449 -2.23357275 1.07794765 0.54184152 -S 1.70566385 1.70566377 5.11699139 1.41478315 -0.69550615 -0.95747726 -S 6.25410080 1.70566357 3.41132734 -1.65940738 -0.87362340 -0.17107047 -S 2.27421844 2.84277300 2.84277288 1.15719216 -1.81749735 -1.18654252 -S 1.13710925 0.56855454 -0.00000007 2.33284215 1.17431799 1.05246218 -S 6.25410080 6.25410052 6.25410025 -0.25645057 1.48414400 -3.19244055 -S 2.27421844 4.54843685 0.56855429 -0.57271434 -0.81242746 -4.52681245 -S 1.70566385 5.11699147 3.97988199 -3.44233488 5.11467680 -0.82555192 -Li 4.54843695 5.68554594 4.54843650 1.18966494 1.98892359 -0.28568375 -Li 0.00000000 4.54843695 2.27421824 0.83063525 -1.48353319 0.72204371 -Li 3.97988229 1.13710908 6.25410057 -0.04729578 -0.24213644 -0.26085935 -Li 4.54843695 2.84277290 1.70566352 0.15686948 -1.58431809 1.39595750 -16 -Lattice="6.82265539 -3e-07 -3e-07 0.0 6.82265539 -3e-07 0.0 0.0 6.82265539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.97630214 stress="-0.04945022749766491 -0.0165013576635508 -0.018946875160893623 -0.0165013576635508 -0.08532137543097022 0.0057421059080279896 -0.018946875160893623 0.0057421059080279896 -0.1009329603119871" free_energy=-73.10050102 pbc="T T T" -Sc 3.01463722 3.75642361 4.89750165 1.35228969 -4.08377159 3.31028236 -Sc 3.41132770 5.11699139 2.27421807 -0.29117769 1.28922910 2.43170730 -Sc 5.11699154 4.54843672 -0.00000043 -1.22690522 -3.85964038 0.32067442 -Sc 5.68554614 -0.00000025 1.70566360 1.29558179 3.32321494 1.63146927 -S 0.00000000 2.27421844 0.56855449 -2.23357275 1.07794765 0.54184152 -S 1.70566385 1.70566377 5.11699139 1.41478315 -0.69550615 -0.95747726 -S 6.25410080 1.70566357 3.41132734 -1.65940738 -0.87362340 -0.17107047 -S 2.27421844 2.84277300 2.84277288 1.15719216 -1.81749735 -1.18654252 -S 1.13710925 0.56855454 -0.00000007 2.33284215 1.17431799 1.05246218 -S 6.25410080 6.25410052 6.25410025 -0.25645057 1.48414400 -3.19244055 -S 2.27421844 4.54843685 0.56855429 -0.57271434 -0.81242746 -4.52681245 -S 1.70566385 5.11699147 3.97988199 -3.44233488 5.11467680 -0.82555192 -Li 4.54843695 5.68554594 4.54843650 1.18966494 1.98892359 -0.28568375 -Li 0.00000000 4.54843695 2.27421824 0.83063525 -1.48353319 0.72204371 -Li 3.97988229 1.13710908 6.25410057 -0.04729578 -0.24213644 -0.26085935 -Li 4.54843695 2.84277290 1.70566352 0.15686948 -1.58431809 1.39595750 -16 -Lattice="7.58561906 -3.3e-07 -3.3e-07 0.0 7.58561906 -3.3e-07 0.0 0.0 6.0537904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.62766425 stress="-0.019217695702378832 0.046132583075075666 -0.006469593473923197 0.046132583075075666 -0.1208241606430012 0.010129589846278202 -0.006469593473923197 0.010129589846278202 -0.05440141562949463" free_energy=-64.72930361 pbc="T T T" -Sc 4.83485565 2.46423631 0.32057107 -1.15112387 1.37326610 -1.14170543 -Sc 4.42494443 0.63213470 4.03586007 -1.00530183 2.42290377 -1.47547195 -Sc 6.32134919 5.05707912 0.50448202 -0.28571238 -0.01553385 -0.07782487 -Sc 0.00000000 2.52853966 1.51344749 -0.69502970 0.17011223 2.26380930 -S 1.26426987 0.63213484 1.51344752 1.27243589 0.61849508 2.30005432 -S 0.63213490 6.32134916 -0.00000030 8.19696637 -18.85845555 -0.72062335 -S 3.16067463 6.32134905 4.54034239 0.79285933 -0.50613282 0.00771416 -S 2.52853966 6.32134908 1.00896470 2.22201549 -1.58036327 0.31461446 -S 1.26426987 5.68921424 3.53137741 -0.05276229 -0.00887704 -0.75441108 -S 0.63213490 1.89640474 3.53137760 0.23316263 -1.52850826 2.57555991 -S 3.16067463 3.16067450 4.03586001 2.90061490 -1.90011803 0.94817280 -S 0.00000000 3.16067463 5.54930775 -1.58502577 1.60656550 -4.82494129 -Li 6.32134919 6.32134892 4.03585974 0.96367355 -0.06880422 -0.59792164 -Li 5.68921430 3.79280928 3.02689479 -0.86345940 -0.30981227 1.08671488 -Li 5.05707940 -0.00000022 0.50448229 -0.51704232 -1.11644765 0.92146154 -Li 0.00000000 0.00000000 0.00000000 -10.42627060 19.70171030 -0.82520176 -16 -Lattice="8.64979212 -0.10147394 -0.12912727 -0.18617288 8.39439226 -0.39505925 -0.16289442 -0.3282721 6.14403274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.10239755 stress="0.000613046250487392 0.00034262380493724903 -1.9850495623959115e-05 0.00034262380493724903 -5.853920771429597e-05 8.886535863250065e-07 -1.9850495623959115e-05 8.886535863250065e-07 0.00019628933284706687" free_energy=-75.3388506 pbc="T T T" -Sc 5.72945695 2.97844005 -0.33742646 -0.10583269 0.01032166 0.11878523 -Sc 4.57082949 0.22942610 4.03296757 -0.02614002 -0.03070544 -0.00330693 -Sc 7.36957330 5.46930940 0.31191686 -0.00257264 0.04934429 -0.00807389 -Sc -0.29034526 2.92544726 1.64902186 -0.03130468 0.02092296 0.05972996 -S 0.78513628 0.85353162 2.13292205 -0.07276042 0.00657949 -0.09770375 -S 0.75173483 6.72490215 0.03580408 0.06986886 0.04960261 0.01834266 -S 3.02504871 6.63721115 4.10814196 0.19186700 -0.29283965 -0.10314578 -S 2.70479687 6.67032142 0.45649781 0.12921318 0.03064771 -0.01079100 -S 1.21313491 6.28844466 3.35004873 -0.00920252 0.03802023 0.04959284 -S 1.64216689 2.61924123 2.91483072 -0.01195344 -0.08930563 0.01493335 -S 4.47427487 2.56942478 3.67492837 -0.01898519 -0.04448689 0.08048623 -S -0.74695466 3.07096346 5.35789414 -0.06580658 0.09718815 0.01276142 -Li 5.94379028 6.17583832 3.71012054 0.02146555 0.06824822 -0.03781796 -Li 5.93050916 3.80068660 2.63454171 -0.09296400 0.09334788 0.10152870 -Li 6.08533743 -0.05144450 1.09081649 -0.08694872 -0.01811501 -0.08868110 -Li 0.11106135 0.47930972 -0.50836429 0.11205630 0.01122945 -0.10663999 -16 -Lattice="8.64979212 -0.10147394 -0.12912727 -0.18617288 8.39439226 -0.39505925 -0.16289442 -0.3282721 6.14403274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.10239755 stress="0.000613046250487392 0.00034262380493724903 -1.9850495623959115e-05 0.00034262380493724903 -5.853920771429597e-05 8.886535863250065e-07 -1.9850495623959115e-05 8.886535863250065e-07 0.00019628933284706687" free_energy=-75.3388506 pbc="T T T" -Sc 5.72945695 2.97844005 -0.33742646 -0.10583269 0.01032166 0.11878523 -Sc 4.57082949 0.22942610 4.03296757 -0.02614002 -0.03070544 -0.00330693 -Sc 7.36957330 5.46930940 0.31191686 -0.00257264 0.04934429 -0.00807389 -Sc -0.29034526 2.92544726 1.64902186 -0.03130468 0.02092296 0.05972996 -S 0.78513628 0.85353162 2.13292205 -0.07276042 0.00657949 -0.09770375 -S 0.75173483 6.72490215 0.03580408 0.06986886 0.04960261 0.01834266 -S 3.02504871 6.63721115 4.10814196 0.19186700 -0.29283965 -0.10314578 -S 2.70479687 6.67032142 0.45649781 0.12921318 0.03064771 -0.01079100 -S 1.21313491 6.28844466 3.35004873 -0.00920252 0.03802023 0.04959284 -S 1.64216689 2.61924123 2.91483072 -0.01195344 -0.08930563 0.01493335 -S 4.47427487 2.56942478 3.67492837 -0.01898519 -0.04448689 0.08048623 -S -0.74695466 3.07096346 5.35789414 -0.06580658 0.09718815 0.01276142 -Li 5.94379028 6.17583832 3.71012054 0.02146555 0.06824822 -0.03781796 -Li 5.93050916 3.80068660 2.63454171 -0.09296400 0.09334788 0.10152870 -Li 6.08533743 -0.05144450 1.09081649 -0.08694872 -0.01811501 -0.08868110 -Li 0.11106135 0.47930972 -0.50836429 0.11205630 0.01122945 -0.10663999 +Lattice="5.14303126 0.90430787 -2.15866905 0.0 4.52879631 -0.55672297 0.0 0.0 6.14085302" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.301044464111328 pbc="T T T" +Li 0.70434127 3.84770643 -0.04337637 0.83092690 0.29896176 0.09450303 +Li 2.25890815 2.22843115 2.31621162 -9.43035984 -2.33099008 -5.45774984 +Li 1.02443397 0.21817541 3.22736610 2.36414695 -5.13638926 -0.55190063 +S 3.60012188 4.70893219 2.62620434 -3.86551213 9.27624416 -25.03610420 +S 4.62872813 2.62539561 3.39366195 24.10444832 3.13965511 26.42459679 +S 0.00000000 2.71727779 3.40446030 0.73788375 10.66242409 5.35547972 +S 2.05721250 3.53188056 3.70951491 -15.19295788 -3.09523487 3.36960673 +S 2.57151563 1.35791320 3.64702035 -2.95489788 2.41569018 7.97515821 +S 0.00000000 1.35863889 2.62335810 -4.33970022 -5.24548197 -10.63449574 +Sc 4.62872813 1.26675671 2.61255976 9.61838818 -7.07752323 -12.05895615 +Sc 3.60012188 2.89741366 2.40351515 -13.82986164 4.73896551 -29.21066666 +Sc 3.60012188 3.80317293 3.74303035 11.95750618 -7.64631557 39.73052597 12 -Lattice="5.18738126 0.40897632 0.44548615 0.0 5.20347825 0.44548615 0.0 0.0 5.22251317" Properties=species:S:1:pos:R:3:forces:R:3 energy=56.94262803 stress="-1.6830817719169657 0.3247835545061026 -0.42932469579199095 0.3247835545061026 -1.8582226169193645 -0.10604855119853215 -0.42932469579199095 -0.10604855119853215 -1.3239772782296737" free_energy=56.89687003 pbc="T T T" -Li 1.48754803 0.59020081 1.29816434 2.97117479 7.08858934 -7.40296374 -Li 1.22843351 2.76811528 2.63316466 3.49342400 -7.08370089 4.59233863 -Li 3.62855457 4.99264477 2.71784774 -0.71129723 -2.04685832 -0.16366387 -S 4.14990501 2.40857236 2.10133733 -31.51046461 24.68128726 -38.30328422 -S 0.00000000 0.52034782 3.17805652 3.96427500 -30.33973306 41.62404829 -S 2.59369063 1.24518381 2.92309689 -3.80892518 -0.12545708 4.89633013 -S 3.11242876 3.36747274 3.14583996 21.04551754 -8.95266245 31.39246804 -S 0.51873813 4.20368023 1.96769149 -35.02794268 -7.58807250 -19.69355161 -S 1.55621438 4.80582332 3.14583996 -3.61779155 27.05585854 42.65514293 -Sc 4.66864313 0.88842651 2.01224010 -4.42675179 -14.98087712 -33.30839323 -Sc 2.07495250 3.80602530 2.05678872 24.72263980 -20.30774632 -53.10992680 -Sc 0.00000000 2.08139130 2.78945104 22.90614190 32.59937260 26.82145546 +Lattice="5.14303126 0.90430787 -2.15866905 0.0 4.52879631 -0.55672297 0.0 0.0 6.14085302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.52928352355957 pbc="T T T" +Li 1.34448362 4.77738046 0.21403240 0.12832671 -0.07872391 0.08418915 +Li 1.43279811 1.85577436 2.02454778 -0.25126746 0.04253232 -0.30124673 +Li 1.19605553 4.10844442 2.20171699 0.80063212 -0.35949883 -0.13829875 +S 3.00059312 4.71444858 1.72683501 -0.47255802 -0.83870947 -1.90273178 +S 0.49585358 2.07484590 -0.00814201 0.25190049 0.38428792 0.87920201 +S 4.93703738 3.80007161 0.66144742 0.59552562 -0.46869707 -0.51473671 +S 1.64668886 3.49637183 4.81113618 0.68206429 1.12357008 -0.20705593 +S 2.36806837 1.49499872 3.98601179 0.21320552 0.10615176 1.96659791 +S 4.64281665 1.62330695 -0.13624035 -1.40057683 -0.43684316 0.29682869 +Sc -0.00863422 0.40292761 4.54868018 12.71639156 -11.67414093 1.31899512 +Sc 3.85073388 2.54110665 2.26956674 -13.43514442 12.04835320 -1.54632854 +Sc 3.76773857 4.20081375 -1.47449468 0.17150483 0.15171933 0.06458482 +16 +Lattice="5.08882515 -2.2e-07 -2.2e-07 0.0 5.08882515 -2.2e-07 0.0 0.0 11.53581238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.82817077636719 pbc="T T T" +Sc 1.07939503 3.08498677 2.06198637 0.33149478 2.42424798 -4.64537525 +Sc 0.84813754 4.24068757 4.80658831 4.50826693 2.36689615 -2.54283953 +Sc 1.69627503 -0.00000007 -0.00000007 -0.01236799 0.55148709 0.05406791 +Sc 0.42406875 3.81661884 7.69054144 3.14740992 2.59519339 2.75763798 +Li 0.42406875 1.27220627 8.65185921 0.17981941 -0.28620803 0.08890924 +Li 0.42406875 1.69627501 5.76790610 0.40659463 -1.17230976 0.52372694 +Li 0.84813754 2.96848128 10.57449456 -1.83082199 -0.72692347 -0.89609289 +Li 0.00000000 0.84813754 2.88395306 -0.89667541 -0.67271101 0.28272840 +S 1.69627503 2.12034376 3.84527059 1.64071417 -1.20737004 5.45559168 +S 4.66475640 1.69627483 0.96131738 1.87641811 -0.77675503 -0.99269301 +S 4.24068761 4.66475622 9.61317656 1.18095481 0.65752113 1.99640131 +S 2.12034383 -0.00000009 6.72922376 -0.97358614 1.63110566 -0.53215641 +S 3.81661886 2.54441241 7.69054135 -3.75336266 -4.42328978 0.40162981 +S 4.24068761 3.39254993 5.76790586 -3.88753152 -1.27459788 -0.80070364 +S 2.54441257 0.42406864 2.88395297 -1.06093287 -2.62491679 -0.69650698 +S 2.54441257 2.12034372 -0.00000020 -0.85639375 2.93862963 -0.45432514 +16 +Lattice="5.08882515 -2.2e-07 -2.2e-07 0.0 5.08882515 -2.2e-07 0.0 0.0 11.53581238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.6961898803711 pbc="T T T" +Sc 0.96961681 2.79153769 1.88621441 -0.30757204 0.18764505 0.02225461 +Sc 1.87664523 4.68622882 4.64275675 0.27228001 -0.21129495 -0.03812835 +Sc 2.21784119 0.19290180 11.52588675 0.17590050 -0.32422557 -0.26425314 +Sc 1.03349769 3.67063391 7.59442076 0.58223122 -0.74290919 -0.44339156 +Li 0.78324479 1.41535918 8.90466721 -0.03018486 0.20083261 0.18485686 +Li 4.17926106 1.06030366 6.43387153 0.05441900 0.01203019 -0.06886894 +Li 4.40625141 2.69775589 10.47950692 0.13927826 -0.03444658 0.10087349 +Li 4.17542617 0.94888378 3.31916054 -0.04082461 0.08488084 0.00117408 +S 1.86959696 2.07551023 4.02520619 0.05009479 -0.22816928 0.00250483 +S 4.89927150 0.80640896 0.95916310 -0.16280523 -0.02357897 0.07615754 +S 0.53300487 4.58357522 9.80245322 -0.00366113 -0.11096245 0.00642288 +S 1.68010173 0.79629410 6.88276967 -0.20495763 0.49510348 -0.01298431 +S 3.88321357 2.75909386 8.03892933 -0.60877317 0.12660643 0.01529774 +S 4.51710664 4.24699109 4.91914999 0.05638029 0.17474821 0.38012207 +S 2.50009705 4.62022399 2.28721825 -0.07499728 0.21486440 0.11109477 +S 2.26581950 2.62726512 11.29896671 0.10319150 0.17887542 -0.07313269 +16 +Lattice="5.60526278 -2.5e-07 -2.5e-07 0.0 5.60526278 -2.5e-07 0.0 0.0 11.47632094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.8494644165039 pbc="T T T" +Sc 3.23198908 2.21993974 3.02203250 0.35239327 -0.45241567 0.62685907 +Sc 1.86842091 4.20394700 4.78180016 0.54053450 -0.05876577 -2.35616565 +Sc 2.33552618 1.40131559 5.73816030 2.37766075 -0.84931976 0.56461346 +Sc 3.73684187 4.20394692 0.95635969 0.63734180 -0.16526175 -1.14229393 +S 5.13815757 4.67105207 10.51996046 0.70179254 -0.12973645 0.31672984 +S 0.00000000 1.86842091 9.56360066 0.09387461 0.61530805 -0.21485735 +S 2.33552618 1.86842080 8.60724052 1.17987752 -1.06376135 0.86050284 +S 0.46710521 4.20394706 8.60724050 -1.28395832 -0.54747742 2.50327277 +S 1.40131570 5.13815750 6.69452022 -0.15955567 1.93349719 1.16512907 +S 0.93421048 2.80263135 6.69452034 -1.96006787 -0.32589915 -1.17006707 +S 4.20394709 0.93421029 7.65088044 -1.12611747 0.85466349 -0.42428973 +S 2.80263139 0.46710509 10.51996075 -0.36794889 0.30539924 1.26824474 +Li 4.67105230 1.40131549 0.95635977 0.75660861 -0.68180066 -1.74401033 +Li 0.46710521 2.80263137 2.86908009 -0.33901197 -0.11693430 -0.48378578 +Li 3.73684187 3.73684171 7.65088033 0.20951226 0.23912628 0.20898007 +Li 1.86842091 -0.00000008 1.91272011 -1.61293542 0.44337764 0.02113754 +16 +Lattice="5.99528098 -0.07931695 -0.08573995 -0.14834692 6.52573298 -0.40753974 -0.25541661 -0.42983196 10.44499791" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.92527770996094 pbc="T T T" +Sc 3.24260607 2.26149153 1.96733937 -0.09769373 -0.01610780 -0.03554245 +Sc 1.72936322 4.27903386 3.96412404 0.08205675 0.56305325 0.14406365 +Sc 2.40942871 1.48566265 5.59194333 0.38903305 -0.26073170 -0.03348903 +Sc 3.91504472 4.40771741 -0.55306211 -0.25371647 -0.03063571 -0.28665668 +S 5.57683971 5.49729867 9.86184307 0.40859494 0.25228119 0.24838299 +S 0.52703363 2.49538108 9.65882067 -0.29915011 0.15584819 0.36715281 +S 2.97243975 2.15707506 7.97653846 0.54230523 0.22654942 -0.18032163 +S -0.18357998 4.11693087 8.48126079 -0.19773167 -0.09854877 -0.00752270 +S 0.82888243 6.13963190 5.05265949 0.37849918 -0.47544050 -0.16530380 +S 0.44087141 2.84134968 5.22227311 -0.18947087 0.15311140 -0.26705608 +S 4.39328608 0.78932067 7.01743671 -0.85809112 -0.34016174 0.14285818 +S 3.00282098 -0.23756804 11.27650656 0.06408656 -0.48107433 -0.26645389 +Li 4.81059899 1.26710326 -1.02577889 -0.03141823 0.04962549 0.07563287 +Li 0.17717929 3.27457845 1.39491403 -0.06032715 -0.12413900 0.26803041 +Li 3.43321508 4.55290065 6.73451177 0.11448464 0.24201269 -0.07743873 +Li 1.38785929 -0.69764319 1.78219644 0.00853899 0.18435782 0.07366416 +16 +Lattice="5.99528098 -0.07931695 -0.08573995 -0.14834692 6.52573298 -0.40753974 -0.25541661 -0.42983196 10.44499791" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.92527770996094 pbc="T T T" +Sc 3.24260607 2.26149153 1.96733937 -0.09769373 -0.01610780 -0.03554245 +Sc 1.72936322 4.27903386 3.96412404 0.08205675 0.56305325 0.14406365 +Sc 2.40942871 1.48566265 5.59194333 0.38903305 -0.26073170 -0.03348903 +Sc 3.91504472 4.40771741 -0.55306211 -0.25371647 -0.03063571 -0.28665668 +S 5.57683971 5.49729867 9.86184307 0.40859494 0.25228119 0.24838299 +S 0.52703363 2.49538108 9.65882067 -0.29915011 0.15584819 0.36715281 +S 2.97243975 2.15707506 7.97653846 0.54230523 0.22654942 -0.18032163 +S -0.18357998 4.11693087 8.48126079 -0.19773167 -0.09854877 -0.00752270 +S 0.82888243 6.13963190 5.05265949 0.37849918 -0.47544050 -0.16530380 +S 0.44087141 2.84134968 5.22227311 -0.18947087 0.15311140 -0.26705608 +S 4.39328608 0.78932067 7.01743671 -0.85809112 -0.34016174 0.14285818 +S 3.00282098 -0.23756804 11.27650656 0.06408656 -0.48107433 -0.26645389 +Li 4.81059899 1.26710326 -1.02577889 -0.03141823 0.04962549 0.07563287 +Li 0.17717929 3.27457845 1.39491403 -0.06032715 -0.12413900 0.26803041 +Li 3.43321508 4.55290065 6.73451177 0.11448464 0.24201269 -0.07743873 +Li 1.38785929 -0.69764319 1.78219644 0.00853899 0.18435782 0.07366416 +16 +Lattice="3.55878279 -1.6e-07 -1.6e-07 0.0 12.10689255 -5.3e-07 0.0 0.0 7.37905686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.933109283447266 pbc="T T T" +Sc 1.29533217 2.25729701 1.33569414 0.58626020 2.75027704 0.47448888 +Sc 1.77939139 4.03563073 3.68952817 0.80476344 0.68951684 -0.36124143 +Sc 0.00000000 6.05344627 4.91937100 0.01229240 -1.94831729 -2.34028769 +Sc 1.18626092 11.09798482 6.14921349 1.97366047 -6.90404367 -2.53497624 +S 1.18626092 7.06235389 1.22984247 -0.11087356 -3.21432686 -0.09755772 +S 2.96565231 9.08016928 2.45968506 -0.01369651 1.69012845 1.97855449 +S 2.96565231 10.08907695 4.91937069 0.12114307 0.79418176 0.21459550 +S 1.18626092 1.00890762 6.76413538 4.69112492 10.93971825 -7.18811321 +S 1.48282617 -0.00000007 1.22984277 3.77535462 -4.53220892 6.69585323 +S 1.18626092 9.08016936 2.45968514 0.00680008 1.89421916 1.74443769 +S 1.77939139 7.06235387 5.53429226 -0.19908948 3.03429723 1.39516377 +S 2.96565231 8.07126161 0.61492089 0.16342869 -0.82337540 -3.52670455 +Li 0.29656522 2.01781545 3.68952833 -1.05666363 -1.10847688 1.20343292 +Li 0.00000000 4.03563081 6.76413530 -0.20749743 -0.42014280 0.27138615 +Li 2.07595662 -0.00000009 3.68952834 0.30555081 -0.39963982 -0.82789052 +Li 0.00000000 0.00000000 0.00000000 -10.85255814 -2.44180727 2.89885807 +16 +Lattice="3.55878279 -1.6e-07 -1.6e-07 0.0 12.10689255 -5.3e-07 0.0 0.0 7.37905686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.32244110107422 pbc="T T T" +Sc 1.33747776 2.16765588 0.81231683 0.09763037 0.67215359 -0.07498180 +Sc 2.61047704 3.65708351 3.57137344 0.02590248 0.23725577 -0.40746716 +Sc 0.84111333 5.87307908 4.89747864 0.07817218 0.02263880 -0.16443878 +Sc 1.37853729 10.80036144 6.51760434 -0.17862625 0.12543781 0.68039083 +S 0.65594207 7.66262782 0.21044237 0.60015202 -0.73027301 -0.01668993 +S 2.50563579 8.45175559 2.97026146 0.12726408 0.07897866 -0.08459991 +S 3.18320530 10.53945710 5.03714454 0.22731629 0.03158678 -0.63663745 +S 0.65116899 1.72846530 5.87608536 -0.08627512 -0.11186811 -0.08348832 +S 1.27489233 12.02557292 1.90079731 -0.01555026 -0.45087972 0.61544901 +S 0.72909481 8.44909688 2.97352220 -0.12088612 -0.43970907 0.62956780 +S 2.60310644 7.27508404 5.24928079 -0.12257266 0.07701716 -0.08787253 +S 2.43982952 8.90538500 0.37842882 -0.35581645 0.52507055 -0.33232987 +Li 0.66386314 1.52561408 3.52435641 -0.13458146 -0.30791801 0.19934368 +Li 3.10679887 4.19842261 6.89262306 -0.17262462 0.10711838 -0.04851933 +Li 2.40507915 0.03781517 3.84608283 0.09950759 0.03505164 -0.00293931 +Li 3.08280751 11.86840600 0.79097366 -0.06901211 0.12833926 -0.18478717 +16 +Lattice="3.73730743 0.62779795 -0.33821576 0.0 8.15494299 -1.02095972 0.0 0.0 12.38138821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.21162414550781 pbc="T T T" +Sc 0.14553408 4.47821799 2.83859150 0.51764107 0.49090198 -1.12100685 +Sc 1.86865371 6.43010622 4.22408413 0.37660378 -1.21499383 0.81044698 +Sc 0.31144227 1.41147369 -0.19834460 -0.06504047 -2.07284951 0.07547263 +Sc 2.18009599 0.36621547 10.12053094 -0.26169670 -1.74821675 1.36620057 +S 2.49153830 2.45726772 5.70997700 -0.28284812 1.20129633 0.19578636 +S 1.24576913 0.20926598 6.07795552 -0.13064340 0.52807415 0.72576380 +S 0.62288458 3.50252593 6.74070723 -0.42201492 -0.68331957 -0.71652424 +S 1.55721144 5.69821117 8.46447811 0.08056930 2.29439211 -0.06308931 +S 0.00000000 4.07747150 8.77556130 0.36866221 -1.48030400 -0.92859852 +S 1.24576913 4.96631603 10.64130748 0.14174043 0.56009793 1.02187419 +S 0.31144227 3.45020943 0.57819778 -0.20523380 1.76906967 1.70809174 +S 0.62288458 5.54126168 0.29477320 0.15739073 0.40256935 0.02198697 +Li 3.11442285 0.52316496 3.84528290 -0.06721515 0.06110376 0.36146808 +Li 0.00000000 1.35915719 9.11588120 -0.43798554 1.67262352 -1.89248848 +Li 3.42586516 2.61421720 2.53007601 -0.38296071 -0.90150118 -0.03389231 +Li 3.11442285 7.31895075 7.12161262 0.61303091 -0.87894380 -1.53149152 +16 +Lattice="3.73730743 0.62779795 -0.33821576 0.0 8.15494299 -1.02095972 0.0 0.0 12.38138821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.21162414550781 pbc="T T T" +Sc 0.14553408 4.47821799 2.83859150 0.51764107 0.49090198 -1.12100685 +Sc 1.86865371 6.43010622 4.22408413 0.37660378 -1.21499383 0.81044698 +Sc 0.31144227 1.41147369 -0.19834460 -0.06504047 -2.07284951 0.07547263 +Sc 2.18009599 0.36621547 10.12053094 -0.26169670 -1.74821675 1.36620057 +S 2.49153830 2.45726772 5.70997700 -0.28284812 1.20129633 0.19578636 +S 1.24576913 0.20926598 6.07795552 -0.13064340 0.52807415 0.72576380 +S 0.62288458 3.50252593 6.74070723 -0.42201492 -0.68331957 -0.71652424 +S 1.55721144 5.69821117 8.46447811 0.08056930 2.29439211 -0.06308931 +S 0.00000000 4.07747150 8.77556130 0.36866221 -1.48030400 -0.92859852 +S 1.24576913 4.96631603 10.64130748 0.14174043 0.56009793 1.02187419 +S 0.31144227 3.45020943 0.57819778 -0.20523380 1.76906967 1.70809174 +S 0.62288458 5.54126168 0.29477320 0.15739073 0.40256935 0.02198697 +Li 3.11442285 0.52316496 3.84528290 -0.06721515 0.06110376 0.36146808 +Li 0.00000000 1.35915719 9.11588120 -0.43798554 1.67262352 -1.89248848 +Li 3.42586516 2.61421720 2.53007601 -0.38296071 -0.90150118 -0.03389231 +Li 3.11442285 7.31895075 7.12161262 0.61303091 -0.87894380 -1.53149152 +16 +Lattice="6.81020606 2.01125008 3.05461679 0.0 7.1009882 3.05461679 0.0 0.0 7.73011754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.11256408691406 pbc="T T T" +Sc 5.57754800 7.09274241 9.64491820 1.85101449 -1.23424327 2.49286342 +Sc 5.10765454 2.69193562 5.37677122 1.75393081 1.35375583 -1.50203788 +Sc 2.83758588 0.83802087 5.78199221 -0.98279709 0.16538537 -0.34376466 +Sc 3.40510303 6.33136619 3.81827099 -0.70642662 0.47856456 -0.86963415 +S 5.67517169 5.22653583 4.07282238 -0.53025651 0.19765644 -0.02036959 +S 0.56751715 1.94285122 2.30655854 -1.10522103 -1.29580271 0.22512907 +S 1.13503437 3.88570245 7.83399936 -0.12339982 1.50504172 -0.64822972 +S 1.13503437 6.84444756 10.39510931 -0.43268386 0.15740171 -0.19726001 +S 0.56751715 1.35110222 5.91706592 -1.16558516 -1.34019971 1.06226993 +S 4.54013740 3.11608044 9.24182999 0.13228896 -0.27216452 -0.53942931 +S 2.83758588 2.02151893 3.71438920 1.57011855 0.27147347 0.26610541 +S 0.00000000 4.14224309 5.00274212 0.09640865 0.67390215 -1.40758288 +Li 3.40510303 4.55611914 5.63132261 -1.15224242 -0.62901884 0.82672471 +Li 1.13503437 6.25269850 5.63132261 0.02865931 0.46914494 0.14059871 +Li 5.67517169 7.59353187 5.09102796 0.68496400 0.62424868 0.54790103 +Li 3.97262018 5.31547230 8.07295477 0.08122766 -1.12514555 -0.03328406 +16 +Lattice="6.48399171 2.16677891 2.11978666 -0.53793369 8.11813222 2.86924026 -0.79459406 0.21105254 6.92761421" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.51508331298828 pbc="T T T" +Sc 4.73896998 7.80644372 8.31355625 0.06889205 0.04364352 0.48375124 +Sc 4.89106988 3.19795862 3.78937036 0.21028183 0.06054466 -0.08166517 +Sc 1.99992934 0.86168711 4.65802965 -0.18232247 0.46924651 -0.66138685 +Sc 2.87428596 7.09695507 3.06721952 -0.22239099 -0.05694908 0.72573519 +S 4.53872094 5.66684289 3.95971653 0.57018107 -0.43835443 0.29303917 +S 0.05402888 2.71469741 2.19551119 0.04610446 -0.18894607 -0.18026826 +S 0.52011073 4.78087864 6.70655821 -0.32644746 0.32547510 0.28297180 +S -0.20395835 7.82662093 9.42781278 -0.18057531 0.20082599 -0.34817326 +S -0.29716887 1.44262255 5.18149935 -0.36704677 0.14069067 -0.04198299 +S 3.83397036 4.07483950 7.41376361 0.30785492 -0.26574874 0.03398639 +S 2.83457491 2.29850032 2.94579100 -0.31464586 -0.13911481 -0.16234708 +S -0.13432664 5.19894353 4.49158011 0.26973453 -0.02050935 -0.69539267 +Li 2.32421605 4.33427149 5.16631422 0.07661017 -0.10885757 -0.02226901 +Li 0.46639222 7.43704418 4.83447514 0.13724771 0.14649259 0.58736461 +Li 4.82726704 8.91969393 4.67761127 -0.06948502 0.02646814 0.03187422 +Li 2.45538117 5.96342836 7.28692686 -0.02399258 -0.19490704 -0.24523729 +16 +Lattice="6.48399171 2.16677891 2.11978666 -0.53793369 8.11813222 2.86924026 -0.79459406 0.21105254 6.92761421" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.51508331298828 pbc="T T T" +Sc 4.73896998 7.80644372 8.31355625 0.06889205 0.04364352 0.48375124 +Sc 4.89106988 3.19795862 3.78937036 0.21028183 0.06054466 -0.08166517 +Sc 1.99992934 0.86168711 4.65802965 -0.18232247 0.46924651 -0.66138685 +Sc 2.87428596 7.09695507 3.06721952 -0.22239099 -0.05694908 0.72573519 +S 4.53872094 5.66684289 3.95971653 0.57018107 -0.43835443 0.29303917 +S 0.05402888 2.71469741 2.19551119 0.04610446 -0.18894607 -0.18026826 +S 0.52011073 4.78087864 6.70655821 -0.32644746 0.32547510 0.28297180 +S -0.20395835 7.82662093 9.42781278 -0.18057531 0.20082599 -0.34817326 +S -0.29716887 1.44262255 5.18149935 -0.36704677 0.14069067 -0.04198299 +S 3.83397036 4.07483950 7.41376361 0.30785492 -0.26574874 0.03398639 +S 2.83457491 2.29850032 2.94579100 -0.31464586 -0.13911481 -0.16234708 +S -0.13432664 5.19894353 4.49158011 0.26973453 -0.02050935 -0.69539267 +Li 2.32421605 4.33427149 5.16631422 0.07661017 -0.10885757 -0.02226901 +Li 0.46639222 7.43704418 4.83447514 0.13724771 0.14649259 0.58736461 +Li 4.82726704 8.91969393 4.67761127 -0.06948502 0.02646814 0.03187422 +Li 2.45538117 5.96342836 7.28692686 -0.02399258 -0.19490704 -0.24523729 +16 +Lattice="5.05834099 5.67220902 -4.3670479 0.0 10.52601647 3.70111344 0.0 0.0 6.5672523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.2095832824707 pbc="T T T" +Sc 0.52643981 10.26554583 8.14374661 0.05748641 -1.64017868 0.28697646 +Sc 3.79375574 7.76282889 -0.39976838 -2.47894192 -0.92844194 1.37357831 +Sc 0.84305685 1.82253619 2.31693992 3.42789173 -0.10366499 -1.49853969 +Sc 0.00000000 4.38584023 2.63667268 -1.60973191 2.76676536 1.16923082 +S 4.63681259 13.97120531 -0.91886607 -0.25192094 0.45140344 -0.49423307 +S 1.68611365 6.27657655 2.82280314 0.53845525 -0.04328570 0.63814640 +S 0.00000000 6.14017624 4.34806691 0.67028630 0.30871326 -1.51180851 +S 1.26458525 4.04955637 0.92805846 0.80044276 -2.10672975 -1.71543002 +S 1.26458525 6.68106049 6.23150497 1.61306095 1.32506096 0.35270712 +S 4.21528414 12.62135318 1.87298366 -1.49696994 0.38009620 1.23617911 +S 2.52917049 2.83610451 -0.54171088 0.27175596 0.61027467 -0.46691510 +S 1.26458525 11.06690072 3.94273843 16.64673424 6.18181562 3.65254021 +Li 0.00000000 9.64884847 5.58177141 -0.32939026 -1.86068153 -0.16674328 +Li 2.95069889 10.32613292 0.46723538 0.77502936 0.71887624 0.18182972 +Li 3.79375574 7.76282889 2.88385777 -0.74323761 0.40844682 -0.83785820 +Li 0.00000000 0.00000000 0.00000000 -17.89095497 -6.46846962 -2.19966006 +16 +Lattice="5.24566035 5.65887008 -4.14657899 0.13680887 11.92525 5.48190604 0.10616551 0.81768731 7.37745148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.48992156982422 pbc="T T T" +Sc 0.83371772 12.45282209 10.96288961 0.13993563 -0.03594412 -0.09629462 +Sc 3.44972023 8.22824534 0.34509941 0.02925937 0.38652527 0.06385349 +Sc 0.71636179 1.80568087 2.40241108 -0.04360242 -0.38873556 -0.12017143 +Sc 0.82379000 5.13227691 4.02367994 0.37467307 0.01229189 0.06100202 +S 4.54477792 15.84385271 0.48286667 0.16740675 0.25428981 -0.02818672 +S 1.87620934 7.41358886 4.26734805 -0.19828135 -0.28251621 0.11367550 +S 0.07664930 6.94581220 5.36741079 -0.12314947 0.10229585 -0.02617189 +S 1.54314677 3.93445214 2.13307969 -0.35795325 -0.04620092 -0.41392395 +S 1.63392430 7.76012607 8.15712929 -0.45043612 0.12104905 0.28271443 +S 5.01319764 14.44702025 3.69941183 0.54969609 -0.16077912 -0.14112991 +S 3.93522470 3.01240605 -0.13357823 0.08937435 0.18384367 -0.02257335 +S 1.08722591 12.79303015 5.70252645 -0.04333875 0.00720309 0.03265865 +Li 0.77540633 10.44606260 6.42417590 0.13763040 -0.10166866 0.28432551 +Li 3.39678535 11.38120228 1.60204586 -0.21249510 -0.08348633 0.09347333 +Li 3.18706919 9.38740380 4.28433829 0.00041556 0.01217239 -0.08314588 +Li -1.39614679 0.10128141 0.37349109 -0.05913482 0.01965998 -0.00010514 +16 +Lattice="5.24566035 5.65887008 -4.14657899 0.13680887 11.92525 5.48190604 0.10616551 0.81768731 7.37745148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.48992156982422 pbc="T T T" +Sc 0.83371772 12.45282209 10.96288961 0.13993563 -0.03594412 -0.09629462 +Sc 3.44972023 8.22824534 0.34509941 0.02925937 0.38652527 0.06385349 +Sc 0.71636179 1.80568087 2.40241108 -0.04360242 -0.38873556 -0.12017143 +Sc 0.82379000 5.13227691 4.02367994 0.37467307 0.01229189 0.06100202 +S 4.54477792 15.84385271 0.48286667 0.16740675 0.25428981 -0.02818672 +S 1.87620934 7.41358886 4.26734805 -0.19828135 -0.28251621 0.11367550 +S 0.07664930 6.94581220 5.36741079 -0.12314947 0.10229585 -0.02617189 +S 1.54314677 3.93445214 2.13307969 -0.35795325 -0.04620092 -0.41392395 +S 1.63392430 7.76012607 8.15712929 -0.45043612 0.12104905 0.28271443 +S 5.01319764 14.44702025 3.69941183 0.54969609 -0.16077912 -0.14112991 +S 3.93522470 3.01240605 -0.13357823 0.08937435 0.18384367 -0.02257335 +S 1.08722591 12.79303015 5.70252645 -0.04333875 0.00720309 0.03265865 +Li 0.77540633 10.44606260 6.42417590 0.13763040 -0.10166866 0.28432551 +Li 3.39678535 11.38120228 1.60204586 -0.21249510 -0.08348633 0.09347333 +Li 3.18706919 9.38740380 4.28433829 0.00041556 0.01217239 -0.08314588 +Li -1.39614679 0.10128141 0.37349109 -0.05913482 0.01965998 -0.00010514 +4 +Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.882110595703125 pbc="T T T" +Li 2.20233184 0.53942609 0.40972449 -2.49550200 0.42017862 -0.84576583 +S 0.72697133 1.71607427 1.85551290 3.60108423 2.47976542 -0.07196961 +S 2.29480486 2.39195255 1.60001485 -2.13109303 0.35482264 -4.84973192 +Sc 2.83340033 0.38205317 2.19499792 1.02551222 -3.25476742 5.76746702 +4 +Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9153242111206055 pbc="T T T" +Li 2.60168074 0.49026959 0.14322655 -0.02591392 0.64120722 -0.00494917 +S 0.62159402 1.67974695 1.97243451 2.05183315 1.94412827 0.00166632 +S 2.19909645 2.41382971 1.97240493 -2.17370629 0.78132963 0.00139866 +Sc 2.63513718 0.44565986 1.97218414 0.14778787 -3.36666417 0.00188489 +4 +Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.9153242111206055 pbc="T T T" +Li 2.60168074 0.49026959 0.14322655 -0.02591392 0.64120722 -0.00494917 +S 0.62159402 1.67974695 1.97243451 2.05183315 1.94412827 0.00166632 +S 2.19909645 2.41382971 1.97240493 -2.17370629 0.78132963 0.00139866 +Sc 2.63513718 0.44565986 1.97218414 0.14778787 -3.36666417 0.00188489 +4 +Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.148357391357422 pbc="T T T" +Li 2.18311477 0.48886190 0.93718171 -2.36029530 -2.63055658 -1.39617062 +S 1.23913932 2.18186735 1.64127586 6.15875673 0.63937080 1.08862865 +S 4.29331240 -0.46516522 2.08800617 1.67812347 -3.10817385 -5.05609369 +Sc 3.67111425 1.41959925 1.97329102 -5.47658491 5.09935856 5.36363506 +4 +Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.971256256103516 pbc="T T T" +Li 1.92103269 -0.08137378 1.54318481 -0.05433863 0.27941105 -0.10223515 +S 1.49244175 2.07907020 1.83152717 -0.59830368 -0.07965022 0.36660346 +S 4.29286517 -0.24519532 1.48433300 0.50240660 0.36448199 -0.56815499 +Sc 3.68034118 1.87266214 1.78070980 0.15023553 -0.56424284 0.30378649 +4 +Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.971256256103516 pbc="T T T" +Li 1.92103269 -0.08137378 1.54318481 -0.05433863 0.27941105 -0.10223515 +S 1.49244175 2.07907020 1.83152717 -0.59830368 -0.07965022 0.36660346 +S 4.29286517 -0.24519532 1.48433300 0.50240660 0.36448199 -0.56815499 +Sc 3.68034118 1.87266214 1.78070980 0.15023553 -0.56424284 0.30378649 +4 +Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.056239128112793 pbc="T T T" +Li 3.05807475 3.53235920 0.01821959 -0.44035691 -3.37700748 0.03847272 +S 1.65554123 0.32051211 1.50316710 8.11194324 16.15302658 -1.23426974 +S 0.99061150 2.99889688 1.59685245 -9.33555317 -16.90043068 1.13399684 +Sc 3.59127483 1.19709178 1.47011754 1.66396987 4.12441158 0.06180018 +4 +Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.225564956665039 pbc="T T T" +Li 2.78226161 3.21901374 0.04481851 -0.25340629 0.28020281 -0.00275593 +S 1.72457854 0.69877075 1.51454591 0.89310855 -2.00225186 0.00141704 +S 1.10432747 2.87254984 1.51449415 -0.10750151 2.10202456 0.00053352 +Sc 3.68433470 1.25852568 1.51449811 -0.53220057 -0.37997508 0.00080526 +4 +Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.225564956665039 pbc="T T T" +Li 2.78226161 3.21901374 0.04481851 -0.25340629 0.28020281 -0.00275593 +S 1.72457854 0.69877075 1.51454591 0.89310855 -2.00225186 0.00141704 +S 1.10432747 2.87254984 1.51449415 -0.10750151 2.10202456 0.00053352 +Sc 3.68433470 1.25852568 1.51449811 -0.53220057 -0.37997508 0.00080526 +4 +Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.357865333557129 pbc="T T T" +Li 1.12506629 1.34005361 0.14871887 -2.11630845 3.16758299 0.31447917 +S 1.21112459 3.41062119 1.61228861 23.15995216 -30.12279320 11.05309772 +S 0.36597570 4.50622038 1.20618906 -20.21254730 28.15258408 -8.52472401 +Sc 2.52344254 0.50386254 1.74769290 -0.83109653 -1.19737184 -2.84285283 +4 +Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.427520751953125 pbc="T T T" +Li 0.41101691 2.44841019 0.86372427 -0.23363401 -0.13558272 0.14351159 +S 1.92711402 2.25854593 2.35148078 0.04445148 0.67633396 0.25173855 +S 0.41366289 4.56076051 0.57281507 -0.04652584 -0.28826463 0.24604303 +Sc 2.47381533 0.49304104 0.92686934 0.23570848 -0.25248682 -0.64129341 +4 +Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.427520751953125 pbc="T T T" +Li 0.41101691 2.44841019 0.86372427 -0.23363401 -0.13558272 0.14351159 +S 1.92711402 2.25854593 2.35148078 0.04445148 0.67633396 0.25173855 +S 0.41366289 4.56076051 0.57281507 -0.04652584 -0.28826463 0.24604303 +Sc 2.47381533 0.49304104 0.92686934 0.23570848 -0.25248682 -0.64129341 +4 +Lattice="2.82920647 -1.63344334 -1.4e-07 0.0 3.26688634 -1.4e-07 0.0 0.0 5.53634788" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.8874645233154297 pbc="T T T" +Li 1.97881612 -0.35049081 1.13463207 -5.29122353 0.36772639 -5.76511192 +S 2.06561049 -0.09363043 3.45977680 -15.07635498 -3.69069457 19.34817886 +S 0.38142660 1.39055609 2.40947182 19.14439964 -3.86618972 -7.59191704 +Sc 2.26336518 1.30675466 2.21453926 1.22318029 7.18915892 -5.99114895 +4 +Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.551915168762207 pbc="T T T" +Li 1.42865760 2.65989908 2.93218408 -2.63569593 -0.57961261 0.86842024 +S 0.44672694 0.26598638 1.80865653 4.05580664 -2.11043358 -0.14637396 +S 2.57376134 4.91160174 1.38065877 1.49247468 1.82451010 1.47461152 +Sc 2.52250239 2.93826674 1.38765493 -2.91258526 0.86553532 -2.19665837 +4 +Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.62115478515625 pbc="T T T" +Li 0.56010819 2.27900595 3.18785598 0.00526976 -0.00287878 -0.00168562 +S 1.07860711 0.70583615 1.05954128 -0.02240608 0.31749690 0.31089339 +S 3.19597720 4.95871016 1.82142843 0.02120811 -0.31576073 -0.30987078 +Sc 2.13695575 2.83220167 1.44032861 -0.00407204 0.00114241 0.00066301 +4 +Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.62115478515625 pbc="T T T" +Li 0.56010819 2.27900595 3.18785598 0.00526976 -0.00287878 -0.00168562 +S 1.07860711 0.70583615 1.05954128 -0.02240608 0.31749690 0.31089339 +S 3.19597720 4.95871016 1.82142843 0.02120811 -0.31576073 -0.30987078 +Sc 2.13695575 2.83220167 1.44032861 -0.00407204 0.00114241 0.00066301 +4 +Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.638618469238281 pbc="T T T" +Li 0.96996546 2.01421123 0.74389084 -1.28022230 2.23101878 -2.15300179 +S 3.02225136 2.82613316 2.16102759 2.35089326 4.74210215 6.79500914 +S 1.01022849 0.15307595 1.85132707 -5.20129395 -0.72660303 1.08534694 +Sc 2.64346238 1.13291256 1.51055010 4.13062286 -6.24651861 -5.72735405 +4 +Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.374744415283203 pbc="T T T" +Li 0.96761263 2.47562740 0.62230465 -0.00291320 0.00055265 0.00116021 +S 2.85557894 2.47571500 3.06356923 0.00039839 -0.00120407 -0.96465528 +S 0.96724402 0.58754425 1.95813929 0.00152617 -0.00050953 0.96501720 +Sc 2.85547210 0.58744624 0.62278251 0.00098871 0.00116090 -0.00152225 +4 +Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.374744415283203 pbc="T T T" +Li 0.96761263 2.47562740 0.62230465 -0.00291320 0.00055265 0.00116021 +S 2.85557894 2.47571500 3.06356923 0.00039839 -0.00120407 -0.96465528 +S 0.96724402 0.58754425 1.95813929 0.00152617 -0.00050953 0.96501720 +Sc 2.85547210 0.58744624 0.62278251 0.00098871 0.00116090 -0.00152225 +4 +Lattice="3.85849251 -1.5e-07 0.37858283 0.0 3.74292018 -1.6e-07 0.0 0.0 5.09584423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.379995346069336 pbc="T T T" +Sc 2.98354337 0.06187256 0.93084128 0.37662852 -0.93982214 -2.41544986 +Li 2.02268941 0.95100501 2.96210772 5.41616344 1.73589754 3.78327656 +S 0.40690041 1.10176556 2.29749772 -5.82285500 0.69369870 -5.20891857 +S 0.77169850 2.99433619 3.13322323 0.03006269 -1.48977327 3.84109092 +4 +Lattice="3.85849251 -1.5e-07 0.37858283 0.0 3.74292018 -1.6e-07 0.0 0.0 5.09584423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.00680923461914 pbc="T T T" +Sc 3.61007292 -0.60913266 0.62274285 0.37757570 -0.00681647 0.06229172 +Li 1.52685542 1.29248575 2.99176393 0.01522425 -0.00030874 0.03654962 +S -0.51634208 1.26242902 3.92221081 -0.23442096 0.00569844 -0.36419594 +S 1.56424544 3.16319722 1.78695241 -0.15837894 0.00142673 0.26535457 +4 +Lattice="4.03598355 1.76e-06 0.23311053 -6.842e-05 4.0286501 -0.00010495 -0.22637744 0.00014449 5.48038224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68663787841797 pbc="T T T" +Sc 3.63098206 3.38897200 0.50098041 0.01845708 0.00013012 0.00101951 +Li 1.50107659 1.37497287 3.12420166 0.00450253 -0.00007499 -0.00009479 +S 3.44764951 1.37476805 4.60314663 -0.00014174 -0.00003903 -0.13331476 +S 1.53821213 3.38918170 1.75280612 -0.02281786 -0.00001612 0.13239005 +4 +Lattice="3.27676665 -1.4e-07 -1.4e-07 0.0 3.27676665 -1.4e-07 0.0 0.0 6.60154723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.349348068237305 pbc="T T T" +Sc 2.08153534 0.33996301 4.57234571 -2.20304775 5.19052982 7.16587162 +Li 1.69013933 1.00902690 2.51468562 -2.68871784 -0.96566117 -4.06724977 +S 0.23940339 2.36070186 3.63834217 2.78365350 -4.74760103 4.76526546 +S 1.96605999 2.62141340 2.64061909 2.10811281 0.52273107 -7.86388683 +4 +Lattice="3.27676665 -1.4e-07 -1.4e-07 0.0 3.27676665 -1.4e-07 0.0 0.0 6.60154723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.956207275390625 pbc="T T T" +Sc 2.30871269 -0.04819888 5.00889449 0.00888062 -0.00473356 0.01445433 +Li 0.68002529 1.57473194 1.64003694 -0.00400332 0.01000601 0.00276899 +S 0.67047040 1.59025451 4.99117970 -0.00225428 -0.00566265 -0.06279495 +S 2.31792971 3.21431760 1.72588140 -0.00262320 0.00039107 0.04557164 +4 +Lattice="3.53200118 3.5e-07 -2.276e-05 5e-07 3.53199373 3.401e-05 -4.457e-05 6.718e-05 6.22943441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.427207946777344 pbc="T T T" +Sc 2.48877207 3.47982314 4.72539300 0.00595003 -0.00917573 -0.08030970 +Li 0.73286040 1.69766991 1.54861563 -0.00154398 0.00292836 0.02941905 +S 0.72279492 1.71381898 4.71098505 0.00361033 -0.00585814 0.06434971 +S 2.49819426 3.46505309 1.62764981 -0.00801632 0.01210549 -0.01345878 +4 +Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.113862991333008 pbc="T T T" +Sc 0.40609649 0.05932923 1.13263363 -0.00745218 0.38559461 0.16748452 +Li 3.18528034 2.19123596 2.07586408 1.18378520 -0.60510308 -2.38169217 +S 2.36978514 0.52896344 2.67620073 0.77531195 -0.93134809 1.35582852 +S 0.00000000 1.64932885 2.86554053 -1.95164478 1.15085673 0.85837901 +4 +Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.26885223388672 pbc="T T T" +Sc 0.61776685 0.28148837 1.27320790 -0.08929747 0.00399524 -0.57896721 +Li 3.21499607 1.93303613 1.85167003 0.09259895 -0.00313911 -0.20587787 +S 2.42014290 0.28331661 2.94941276 0.43859261 0.00050962 0.45428282 +S -0.29174380 1.93101636 2.67594821 -0.44189391 -0.00136584 0.33056229 +4 +Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.26885223388672 pbc="T T T" +Sc 0.61776685 0.28148837 1.27320790 -0.08929747 0.00399524 -0.57896721 +Li 3.21499607 1.93303613 1.85167003 0.09259895 -0.00313911 -0.20587787 +S 2.42014290 0.28331661 2.94941276 0.43859261 0.00050962 0.45428282 +S -0.29174380 1.93101636 2.67594821 -0.44189391 -0.00136584 0.33056229 +4 +Lattice="4.61995866 -2e-07 -2e-07 0.0 4.61995866 -2e-07 0.0 0.0 3.46067719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.759456634521484 pbc="T T T" +Sc 4.60106779 3.99887667 2.76278389 2.71372914 0.68349588 5.09733868 +Li 1.91843830 2.09413459 1.78292974 -0.15670282 -0.23666681 -0.17600259 +S 3.11875470 0.03835966 1.43004775 -5.01036787 1.18334937 -3.03623867 +S 4.15796279 2.30997952 1.38427115 2.45334148 -1.63017857 -1.88509703 +4 +Lattice="4.61995866 -2e-07 -2e-07 0.0 4.61995866 -2e-07 0.0 0.0 3.46067719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.088937759399414 pbc="T T T" +Sc 4.60501166 4.10528929 3.14992883 -0.00102051 0.74636030 -0.02018780 +Li 2.29475490 2.16872353 1.37875886 -0.00611490 -0.05009478 -0.01215434 +S 2.29281013 -0.12343791 1.41570937 0.00096061 -0.23728225 0.01203722 +S 4.60364688 2.29077553 1.41563546 0.00617485 -0.45898342 0.02030495 +4 +Lattice="3.8024573 0.00175292 0.00937814 -0.00222643 6.14087906 0.03535705 -0.00799457 -0.01824736 3.40524251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.655345916748047 pbc="T T T" +Sc 3.77990651 5.29375398 3.12761540 -0.00015049 0.46133339 0.00245818 +Li 1.88442797 2.33018119 1.40202581 -0.00013450 -0.02875374 -0.00153528 +S 1.88229353 6.18302728 1.42495026 0.00028547 -0.08666521 -0.00065306 +S 3.78505778 3.52064208 1.41551053 -0.00000041 -0.34591442 -0.00026989 +4 +Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.313518524169922 pbc="T T T" +Li 2.98204697 3.25894112 2.64204280 0.93363893 -3.60408878 3.18629670 +S 1.46198262 3.47026791 1.43520647 -3.56682205 -2.65793967 -2.76385617 +S 1.44724922 1.26066364 2.05241878 -2.62177563 2.89210629 4.18580055 +Sc 2.89659416 0.00000012 1.36762641 5.25495958 3.36992145 -4.60824156 +4 +Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.626598358154297 pbc="T T T" +Li 3.00214000 2.94362173 2.72858265 -0.00191651 -0.19764280 0.00141330 +S 1.39225258 3.52835561 1.01908539 0.00031993 -0.64477038 0.00225949 +S 1.39225403 1.13589137 2.72957812 -0.00104120 0.27072436 -0.00307553 +Sc 3.00122638 0.38200413 1.02004833 0.00263777 0.57168865 -0.00059725 +4 +Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.626598358154297 pbc="T T T" +Li 3.00214000 2.94362173 2.72858265 -0.00191651 -0.19764280 0.00141330 +S 1.39225258 3.52835561 1.01908539 0.00031993 -0.64477038 0.00225949 +S 1.39225403 1.13589137 2.72957812 -0.00104120 0.27072436 -0.00307553 +Sc 3.00122638 0.38200413 1.02004833 0.00263777 0.57168865 -0.00059725 +4 +Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.328071594238281 pbc="T T T" +Li 2.31274603 3.47904310 0.61874935 0.59457743 0.90673643 -1.92112899 +S 0.63008642 2.75867755 1.80205730 2.27982068 2.63111734 1.83010054 +S 2.73301451 1.81941755 1.61557433 -3.05125165 -6.05907822 -1.98924816 +Sc 1.00901663 0.43928571 2.17571923 0.17685427 2.52122498 2.08027720 +4 +Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.276628494262695 pbc="T T T" +Li 2.39901066 3.22256071 0.50336953 -0.01215407 0.00034554 -0.07774137 +S 0.71534446 3.22203368 2.19425213 -0.10400254 0.00126026 -0.11482421 +S 2.60213806 1.02623199 0.88337926 0.07438719 -0.00163902 0.32515007 +Sc 0.96837045 1.02559751 2.63109931 0.04176922 0.00003307 -0.13258444 +4 +Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.276628494262695 pbc="T T T" +Li 2.39901066 3.22256071 0.50336953 -0.01215407 0.00034554 -0.07774137 +S 0.71534446 3.22203368 2.19425213 -0.10400254 0.00126026 -0.11482421 +S 2.60213806 1.02623199 0.88337926 0.07438719 -0.00163902 0.32515007 +Sc 0.96837045 1.02559751 2.63109931 0.04176922 0.00003307 -0.13258444 +4 +Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.857101440429688 pbc="T T T" +Li 3.58327262 2.65215444 0.54836960 0.78132308 -0.56660008 -3.01249480 +S 3.60017481 0.09191874 2.14456604 6.38674116 1.01372671 2.73394012 +S 1.77156115 3.41381068 1.88543186 -6.45409822 2.47520137 -6.40053749 +Sc 2.53374647 1.76399254 2.49150031 -0.71396673 -2.92232752 6.67909193 +4 +Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.395648956298828 pbc="T T T" +Li 4.22990963 3.30249754 -0.15283912 -0.00211278 0.00388492 -0.02570996 +S 3.32762618 -0.22399716 1.86959917 -2.50817513 0.01182141 0.44188058 +S 1.51155322 3.30377581 1.86977737 2.50769210 -0.01194963 0.46000868 +Sc 2.41966602 1.53960026 3.48333043 0.00259501 -0.00375672 -0.87617934 +4 +Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.395648956298828 pbc="T T T" +Li 4.22990963 3.30249754 -0.15283912 -0.00211278 0.00388492 -0.02570996 +S 3.32762618 -0.22399716 1.86959917 -2.50817513 0.01182141 0.44188058 +S 1.51155322 3.30377581 1.86977737 2.50769210 -0.01194963 0.46000868 +Sc 2.41966602 1.53960026 3.48333043 0.00259501 -0.00375672 -0.87617934 +16 +Lattice="6.41989652 -2.8e-07 -2.8e-07 0.0 5.12516174 -2.2e-07 0.0 0.0 11.06710543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.23043060302734 pbc="T T T" +Sc 1.00669839 3.93433175 2.78891312 -1.46514237 -1.02631354 0.39449820 +Sc 0.00000000 1.28129044 1.84451755 -0.54295695 1.07640457 -0.12544775 +Sc 2.13996549 4.27096801 5.53355244 1.55607069 -0.80159748 3.82154846 +Sc 5.34991375 0.85419341 10.14484641 -0.50595015 -0.20544632 -2.01786995 +S 5.34991375 3.41677428 9.22258744 0.36262652 0.06184348 1.02807081 +S 4.27993103 2.98967748 6.45581115 -0.59528941 -0.43691736 0.29043734 +S 2.13996549 3.84387121 8.30032881 0.03037120 -0.12292483 -0.16755152 +S 0.53499136 0.42709677 6.45581142 -1.25408041 1.52235353 -0.44217187 +S 3.74493962 1.70838707 8.30032884 0.55717379 0.81738234 -0.62257200 +S 4.27993103 2.13548389 0.92225847 1.36924827 -1.03704488 0.09665382 +S 3.20994826 3.41677437 3.68903482 0.94777471 -0.02522910 -1.10095739 +S 2.13996549 2.98967757 0.92225853 -1.76825249 -0.24889818 -1.19077492 +Li 1.60497413 1.70838716 4.61129382 -0.09689423 -0.26303729 0.13435310 +Li 2.13996549 1.28129034 10.14484653 -0.12925927 0.12772237 -0.32406935 +Li 5.34991375 -0.00000023 4.61129373 -0.53718579 -0.12717724 0.67953461 +Li 2.67495690 0.42709668 1.84451747 2.07174540 0.68887985 -0.45368135 +16 +Lattice="6.41989652 -2.8e-07 -2.8e-07 0.0 5.12516174 -2.2e-07 0.0 0.0 11.06710543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.23043060302734 pbc="T T T" +Sc 1.00669839 3.93433175 2.78891312 -1.46514237 -1.02631354 0.39449820 +Sc 0.00000000 1.28129044 1.84451755 -0.54295695 1.07640457 -0.12544775 +Sc 2.13996549 4.27096801 5.53355244 1.55607069 -0.80159748 3.82154846 +Sc 5.34991375 0.85419341 10.14484641 -0.50595015 -0.20544632 -2.01786995 +S 5.34991375 3.41677428 9.22258744 0.36262652 0.06184348 1.02807081 +S 4.27993103 2.98967748 6.45581115 -0.59528941 -0.43691736 0.29043734 +S 2.13996549 3.84387121 8.30032881 0.03037120 -0.12292483 -0.16755152 +S 0.53499136 0.42709677 6.45581142 -1.25408041 1.52235353 -0.44217187 +S 3.74493962 1.70838707 8.30032884 0.55717379 0.81738234 -0.62257200 +S 4.27993103 2.13548389 0.92225847 1.36924827 -1.03704488 0.09665382 +S 3.20994826 3.41677437 3.68903482 0.94777471 -0.02522910 -1.10095739 +S 2.13996549 2.98967757 0.92225853 -1.76825249 -0.24889818 -1.19077492 +Li 1.60497413 1.70838716 4.61129382 -0.09689423 -0.26303729 0.13435310 +Li 2.13996549 1.28129034 10.14484653 -0.12925927 0.12772237 -0.32406935 +Li 5.34991375 -0.00000023 4.61129373 -0.53718579 -0.12717724 0.67953461 +Li 2.67495690 0.42709668 1.84451747 2.07174540 0.68887985 -0.45368135 +16 +Lattice="6.60273418 -3.81209087 -3.3e-07 0.0 7.62418097 -3.3e-07 0.0 0.0 6.32862112" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.23995971679688 pbc="T T T" +Sc 4.69820793 3.12372986 4.24626285 0.55611169 -0.27733991 -1.52378488 +Sc 2.75113926 2.22371928 -0.00000030 -1.23746133 -0.87755704 0.76965952 +Sc 3.30136709 -1.90604544 3.69169547 0.67111719 2.41743565 0.55103302 +Sc 4.95205063 0.31767394 5.27385053 0.61225474 -0.33108324 1.10334110 +S 1.65068354 -0.95302272 2.10954027 -0.68571019 -0.30074543 -0.94550478 +S 0.55022783 1.58837102 1.05477010 0.77218336 0.28825849 -0.68945122 +S 6.05250635 2.85906747 2.10953977 -0.64907420 0.43096364 1.18829000 +S 6.05250635 0.31767384 1.05476974 -0.56473517 0.12428379 0.46060210 +S 5.50227846 -0.63534875 3.16431018 -1.10237586 -0.34597868 -0.56829894 +S 2.20091137 3.81209039 4.21908044 0.03276122 -1.96465886 -0.70585597 +S 0.55022783 2.85906787 5.27385075 0.13008001 -1.39734793 0.09964420 +S 1.65068354 6.03580986 -0.00000039 1.98253083 0.65629810 -0.30839658 +Li 2.75113926 0.95302242 3.69169538 -0.74134099 0.64301848 -1.44137251 +Li 4.40182281 -2.54139393 -0.00000022 0.61482215 0.56239772 0.93910247 +Li 2.75113926 4.12976452 1.58215489 -0.91278625 0.38416862 0.57406592 +Li 0.55022783 0.31767416 4.74646579 0.52162248 -0.01211377 0.49692598 +16 +Lattice="6.60273418 -3.81209087 -3.3e-07 0.0 7.62418097 -3.3e-07 0.0 0.0 6.32862112" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.23995971679688 pbc="T T T" +Sc 4.69820793 3.12372986 4.24626285 0.55611169 -0.27733991 -1.52378488 +Sc 2.75113926 2.22371928 -0.00000030 -1.23746133 -0.87755704 0.76965952 +Sc 3.30136709 -1.90604544 3.69169547 0.67111719 2.41743565 0.55103302 +Sc 4.95205063 0.31767394 5.27385053 0.61225474 -0.33108324 1.10334110 +S 1.65068354 -0.95302272 2.10954027 -0.68571019 -0.30074543 -0.94550478 +S 0.55022783 1.58837102 1.05477010 0.77218336 0.28825849 -0.68945122 +S 6.05250635 2.85906747 2.10953977 -0.64907420 0.43096364 1.18829000 +S 6.05250635 0.31767384 1.05476974 -0.56473517 0.12428379 0.46060210 +S 5.50227846 -0.63534875 3.16431018 -1.10237586 -0.34597868 -0.56829894 +S 2.20091137 3.81209039 4.21908044 0.03276122 -1.96465886 -0.70585597 +S 0.55022783 2.85906787 5.27385075 0.13008001 -1.39734793 0.09964420 +S 1.65068354 6.03580986 -0.00000039 1.98253083 0.65629810 -0.30839658 +Li 2.75113926 0.95302242 3.69169538 -0.74134099 0.64301848 -1.44137251 +Li 4.40182281 -2.54139393 -0.00000022 0.61482215 0.56239772 0.93910247 +Li 2.75113926 4.12976452 1.58215489 -0.91278625 0.38416862 0.57406592 +Li 0.55022783 0.31767416 4.74646579 0.52162248 -0.01211377 0.49692598 +16 +Lattice="8.43158513 -3.7e-07 -3.7e-07 0.0 9.16698643 -4e-07 0.0 0.0 4.35507611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.26964569091797 pbc="T T T" +Sc 4.08011807 7.76709071 1.14013354 -3.72784400 -2.59159517 -1.32707298 +Sc 3.51316050 1.52783095 1.45169180 1.50121129 -2.06167984 -0.39636904 +Sc 0.70263207 2.29174658 1.81461493 -1.24000978 -2.45507193 -0.57356048 +Sc 7.72895306 4.58349288 1.81461452 -0.29772937 2.41540217 -0.06322737 +S 7.72895306 8.40307059 3.99215241 -31.96895599 -36.04177475 -17.50313187 +S 7.72895306 6.87523948 2.17753742 0.24059492 1.20925641 0.81630296 +S 1.40526422 7.63915527 -0.00000039 1.63443923 -0.34942755 0.10802239 +S 2.81052835 5.34740860 -0.00000036 -0.35190654 0.45635554 0.52862936 +S 4.21579257 2.29174642 3.62922979 -0.11175185 0.84537953 -0.04262504 +S 7.72895306 3.05566177 3.99215264 0.21067017 0.23010838 0.07080238 +S 5.62105678 6.11132407 1.08876851 1.45296037 -3.30013323 -0.18082573 +S 5.62105678 -0.00000025 1.81461481 0.82982445 3.38418126 0.50579095 +Li 5.62105678 3.05566187 1.45169164 -0.01937042 -0.21811040 -0.36907196 +Li 2.10789628 0.76391541 3.62922995 -0.65802240 -1.24697328 0.45481479 +Li 2.81052835 3.81957759 2.17753776 0.54862785 2.77306843 0.86273205 +Li 0.00000000 0.00000000 0.00000000 31.95725632 36.95101166 17.10878754 +16 +Lattice="8.43158513 -3.7e-07 -3.7e-07 0.0 9.16698643 -4e-07 0.0 0.0 4.35507611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.26964569091797 pbc="T T T" +Sc 4.08011807 7.76709071 1.14013354 -3.72784400 -2.59159517 -1.32707298 +Sc 3.51316050 1.52783095 1.45169180 1.50121129 -2.06167984 -0.39636904 +Sc 0.70263207 2.29174658 1.81461493 -1.24000978 -2.45507193 -0.57356048 +Sc 7.72895306 4.58349288 1.81461452 -0.29772937 2.41540217 -0.06322737 +S 7.72895306 8.40307059 3.99215241 -31.96895599 -36.04177475 -17.50313187 +S 7.72895306 6.87523948 2.17753742 0.24059492 1.20925641 0.81630296 +S 1.40526422 7.63915527 -0.00000039 1.63443923 -0.34942755 0.10802239 +S 2.81052835 5.34740860 -0.00000036 -0.35190654 0.45635554 0.52862936 +S 4.21579257 2.29174642 3.62922979 -0.11175185 0.84537953 -0.04262504 +S 7.72895306 3.05566177 3.99215264 0.21067017 0.23010838 0.07080238 +S 5.62105678 6.11132407 1.08876851 1.45296037 -3.30013323 -0.18082573 +S 5.62105678 -0.00000025 1.81461481 0.82982445 3.38418126 0.50579095 +Li 5.62105678 3.05566187 1.45169164 -0.01937042 -0.21811040 -0.36907196 +Li 2.10789628 0.76391541 3.62922995 -0.65802240 -1.24697328 0.45481479 +Li 2.81052835 3.81957759 2.17753776 0.54862785 2.77306843 0.86273205 +Li 0.00000000 0.00000000 0.00000000 31.95725632 36.95101166 17.10878754 +16 +Lattice="9.86312542 0.80423076 0.48209644 0.88094972 10.23336917 0.29101599 0.23449935 0.18246367 3.86575811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.85568237304688 pbc="T T T" +Sc 5.34261737 8.08756875 1.06843066 0.15660843 -0.28278911 0.15510760 +Sc 4.63174399 2.00224070 1.73781040 0.14665474 0.07455531 -0.06984702 +Sc 0.98258253 2.79332450 1.89630796 -0.07850927 0.21725339 0.02267653 +Sc 9.46953210 6.66529353 2.33472566 0.27085441 -0.04524393 0.12239861 +S 9.00505312 9.91817525 3.44673378 0.12339555 -0.30564812 -0.20140474 +S 10.44043452 8.87552307 2.39714329 0.18968928 -0.21959096 0.00205643 +S 3.26760163 9.05233781 0.33547630 0.27891633 0.22772625 -0.27798206 +S 3.83745953 6.40007158 0.07655429 -0.32753062 0.16346490 -0.12627253 +S 5.15135303 3.51094575 3.58391888 -0.01165351 -0.49185380 0.11934425 +S 10.38917579 5.19473389 4.27510594 -0.08760108 0.26401722 0.00528904 +S 7.13118514 6.59071562 2.05488080 -0.09766631 -0.01998008 -0.06237530 +S 5.55770382 -0.10597691 1.50124559 -0.43161678 0.68868273 0.15461741 +Li 6.95269930 4.40608144 2.50114611 0.23408234 -0.13888271 -0.06984488 +Li 2.77326344 1.16474510 3.83307719 -0.32977429 -0.27494457 0.09841540 +Li 3.82109858 5.27760185 2.11559384 -0.02580155 -0.15481140 -0.08183190 +Li 0.18882091 -1.02360520 -0.38793641 -0.01004786 0.29804522 0.20965321 +16 +Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.87371063232422 pbc="T T T" +Sc 5.39865713 1.58238351 3.75467797 4.08014822 0.83824581 3.12627625 +Sc 2.44178036 1.33133131 3.35580361 0.55314398 -0.40756291 1.80762339 +Sc 0.48835605 7.32232267 2.27057821 0.40750286 -3.48774958 1.02284145 +Sc 0.00000000 3.32832851 6.28342701 0.75247246 1.54828632 0.22098154 +S 4.88356066 5.32532538 0.42817995 0.21167099 0.42023212 0.52956599 +S 1.46506820 5.32532553 0.52830826 0.39813963 -0.27025110 -1.03262007 +S 2.93013640 5.99099114 5.62638193 -0.15357393 -0.19652438 -0.57332194 +S 3.90684856 2.66266259 5.02655336 -0.83165741 1.20892763 -0.46173126 +S 2.44178036 5.32532549 2.78458281 -0.21251132 -1.07237697 1.26550186 +S 4.39520461 0.66566548 2.15614614 -1.77305901 -0.68660593 -3.92031002 +S 1.95342425 1.99699700 6.22621089 -1.83318162 -1.07225287 0.54148877 +S 2.44178036 7.32232258 1.07092078 -0.12725860 1.34682822 -0.54119068 +Li 4.88356066 4.65965963 3.85550387 -0.55060399 0.83460635 -0.42449510 +Li 5.37191676 -0.00000024 -0.15734449 -0.71711236 0.17907663 -1.23811114 +Li 0.97671215 2.66266272 1.68505374 0.32118636 0.58791566 -0.07178736 +Li 3.90684856 3.32832834 1.59922945 -0.52530760 0.22920457 -0.25071111 +16 +Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.87371063232422 pbc="T T T" +Sc 5.39865713 1.58238351 3.75467797 4.08014822 0.83824581 3.12627625 +Sc 2.44178036 1.33133131 3.35580361 0.55314398 -0.40756291 1.80762339 +Sc 0.48835605 7.32232267 2.27057821 0.40750286 -3.48774958 1.02284145 +Sc 0.00000000 3.32832851 6.28342701 0.75247246 1.54828632 0.22098154 +S 4.88356066 5.32532538 0.42817995 0.21167099 0.42023212 0.52956599 +S 1.46506820 5.32532553 0.52830826 0.39813963 -0.27025110 -1.03262007 +S 2.93013640 5.99099114 5.62638193 -0.15357393 -0.19652438 -0.57332194 +S 3.90684856 2.66266259 5.02655336 -0.83165741 1.20892763 -0.46173126 +S 2.44178036 5.32532549 2.78458281 -0.21251132 -1.07237697 1.26550186 +S 4.39520461 0.66566548 2.15614614 -1.77305901 -0.68660593 -3.92031002 +S 1.95342425 1.99699700 6.22621089 -1.83318162 -1.07225287 0.54148877 +S 2.44178036 7.32232258 1.07092078 -0.12725860 1.34682822 -0.54119068 +Li 4.88356066 4.65965963 3.85550387 -0.55060399 0.83460635 -0.42449510 +Li 5.37191676 -0.00000024 -0.15734449 -0.71711236 0.17907663 -1.23811114 +Li 0.97671215 2.66266272 1.68505374 0.32118636 0.58791566 -0.07178736 +Li 3.90684856 3.32832834 1.59922945 -0.52530760 0.22920457 -0.25071111 +16 +Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.87371063232422 pbc="T T T" +Sc 5.39865713 1.58238351 3.75467797 4.08014822 0.83824581 3.12627625 +Sc 2.44178036 1.33133131 3.35580361 0.55314398 -0.40756291 1.80762339 +Sc 0.48835605 7.32232267 2.27057821 0.40750286 -3.48774958 1.02284145 +Sc 0.00000000 3.32832851 6.28342701 0.75247246 1.54828632 0.22098154 +S 4.88356066 5.32532538 0.42817995 0.21167099 0.42023212 0.52956599 +S 1.46506820 5.32532553 0.52830826 0.39813963 -0.27025110 -1.03262007 +S 2.93013640 5.99099114 5.62638193 -0.15357393 -0.19652438 -0.57332194 +S 3.90684856 2.66266259 5.02655336 -0.83165741 1.20892763 -0.46173126 +S 2.44178036 5.32532549 2.78458281 -0.21251132 -1.07237697 1.26550186 +S 4.39520461 0.66566548 2.15614614 -1.77305901 -0.68660593 -3.92031002 +S 1.95342425 1.99699700 6.22621089 -1.83318162 -1.07225287 0.54148877 +S 2.44178036 7.32232258 1.07092078 -0.12725860 1.34682822 -0.54119068 +Li 4.88356066 4.65965963 3.85550387 -0.55060399 0.83460635 -0.42449510 +Li 5.37191676 -0.00000024 -0.15734449 -0.71711236 0.17907663 -1.23811114 +Li 0.97671215 2.66266272 1.68505374 0.32118636 0.58791566 -0.07178736 +Li 3.90684856 3.32832834 1.59922945 -0.52530760 0.22920457 -0.25071111 +4 +Lattice="2.9532564 -1.3e-07 -1.3e-07 0.0 2.9532564 -1.3e-07 0.0 0.0 6.37722726" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.078243255615234 pbc="T T T" +Li 1.99869471 0.56248265 3.71584453 -1.04181480 -0.93088949 4.41435242 +S 0.57347310 1.52484177 3.00035868 5.94070435 -0.35420370 14.10778236 +S 0.34450935 0.08602226 2.52847659 12.86202240 6.36141777 -10.13545513 +Sc 2.06727948 2.06727957 2.55089110 -17.76091385 -5.07632494 -8.38667965 +4 +Lattice="3.69054745 -0.05224739 -0.05152313 0.0 3.69091727 -0.05152313 0.0 0.0 3.69127687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.239382743835449 pbc="T T T" +Li 0.52487837 1.44302533 1.78463675 -2.65599394 -1.95174968 -2.46844602 +S 1.80620205 3.64782136 1.82915830 -4.27185392 5.23267031 -5.81887197 +S 3.53855495 3.18546115 2.19980889 7.79966116 4.55748796 2.38689280 +Sc 2.21432847 1.87680707 2.27144159 -0.87181348 -7.83840942 5.90042496 +4 +Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.321654319763184 pbc="T T T" +Li 0.63799157 0.86711525 4.77691011 1.60602355 -1.27632976 -1.05130303 +S 0.68196555 3.00003190 2.66837376 -4.08134127 -2.98023534 -0.54009652 +S 1.51218233 0.93163688 3.03887737 -5.41467190 2.99087381 9.73528385 +Sc 2.34922667 0.51866843 7.00810719 7.88998747 1.26569021 -8.14388466 +4 +Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.985115051269531 pbc="T T T" +Li 0.90965523 0.67371724 5.25478568 -0.10581340 -0.10807941 -0.21688689 +S 0.49030316 3.14952170 2.48808619 1.35432875 -1.13011694 -2.23949718 +S 1.30412187 0.63938693 3.20809640 -2.05620646 0.65864205 1.92560601 +Sc 2.47728587 0.85482660 6.54130011 0.80769169 0.57955420 0.53077799 +4 +Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.985115051269531 pbc="T T T" +Li 0.90965523 0.67371724 5.25478568 -0.10581340 -0.10807941 -0.21688689 +S 0.49030316 3.14952170 2.48808619 1.35432875 -1.13011694 -2.23949718 +S 1.30412187 0.63938693 3.20809640 -2.05620646 0.65864205 1.92560601 +Sc 2.47728587 0.85482660 6.54130011 0.80769169 0.57955420 0.53077799 +4 +Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.211650848388672 pbc="T T T" +Li 0.36125307 2.59789808 3.41012580 -2.37925434 -0.11337099 -0.16316494 +S 3.26223243 0.28390006 1.87347605 -3.25353456 0.39182758 -1.76733923 +S 1.52062683 0.84946829 2.32861414 2.70394397 -0.65702391 6.63810587 +Sc 1.12970687 2.63598276 1.50627601 2.92884469 0.37856734 -4.70760250 +4 +Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.281946182250977 pbc="T T T" +Li -0.31394942 2.53173577 3.22142849 -0.00462867 0.00709508 -0.00271631 +S 3.45094800 0.10627134 1.33882510 0.00234493 1.02268291 -0.00443283 +S 1.56869729 1.19511695 3.22053528 -0.00033959 -1.02484989 0.00416117 +Sc 1.56812336 2.53412514 1.33770313 0.00262345 -0.00492755 0.00298800 +4 +Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.281946182250977 pbc="T T T" +Li -0.31394942 2.53173577 3.22142849 -0.00462867 0.00709508 -0.00271631 +S 3.45094800 0.10627134 1.33882510 0.00234493 1.02268291 -0.00443283 +S 1.56869729 1.19511695 3.22053528 -0.00033959 -1.02484989 0.00416117 +Sc 1.56812336 2.53412514 1.33770313 0.00262345 -0.00492755 0.00298800 +4 +Lattice="4.09856709 -1.8e-07 -1.8e-07 0.0 3.24374996 -1.4e-07 0.0 0.0 4.10020567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.8336658477783203 pbc="T T T" +Li 0.52849309 0.10391519 1.64504119 -3.36958098 -1.58444059 -3.47993088 +S 2.74055320 2.19174165 1.59914970 12.33335400 0.28457078 -9.10900307 +S 2.52201395 0.50088312 1.87331368 4.47485828 -2.44726610 0.82557273 +Sc 1.22957013 1.62187502 2.46012352 -13.43863201 3.74713564 11.76335907 +4 +Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.002227783203125 pbc="T T T" +Li 1.86056440 0.61192160 0.14967023 -0.70043874 -0.18370681 -0.50210768 +S 0.72380209 2.48828764 2.02769114 21.18352318 8.67512226 -6.86674261 +S 3.54237062 2.33975017 1.50475338 -16.12732506 0.78671074 11.69474030 +Sc 0.00000000 0.75651709 1.33973301 -4.35575867 -9.27812576 -4.32588959 +4 +Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.64583969116211 pbc="T T T" +Li 1.67306401 0.65872736 0.03767192 0.30143613 0.06553631 0.13955402 +S 1.34616785 2.51799240 2.17065215 -1.02320111 0.09261717 -0.43785971 +S 3.21768502 2.44911393 1.42886045 1.09464109 -0.13113452 0.43628567 +Sc -0.11017978 0.57064278 1.38466322 -0.37287641 -0.02701896 -0.13798016 +4 +Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.64583969116211 pbc="T T T" +Li 1.67306401 0.65872736 0.03767192 0.30143613 0.06553631 0.13955402 +S 1.34616785 2.51799240 2.17065215 -1.02320111 0.09261717 -0.43785971 +S 3.21768502 2.44911393 1.42886045 1.09464109 -0.13113452 0.43628567 +Sc -0.11017978 0.57064278 1.38466322 -0.37287641 -0.02701896 -0.13798016 +4 +Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.524269104003906 pbc="T T T" +Li 1.88616152 3.01870833 0.70847536 -0.19710810 -2.71938014 -1.46286976 +S 1.57218241 0.22600922 1.57833883 -0.67718744 -1.26870632 6.42196083 +S 3.53452797 0.84154000 1.43938457 -0.34177691 3.11674881 -5.23998499 +Sc 0.00000000 2.61223569 2.11988356 1.21607304 0.87133807 0.28089443 +4 +Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61269760131836 pbc="T T T" +Li 1.89013356 2.76008555 0.71121992 -0.01528763 0.00617989 -0.04982707 +S 1.64538247 0.58923311 2.17483737 0.25418270 -0.01934581 0.52199113 +S 3.34721766 0.58914828 0.85484628 0.49925345 -0.03819555 0.28595334 +Sc 0.11013818 2.76002627 2.10517878 -0.73814851 0.05136147 -0.75811756 +4 +Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61269760131836 pbc="T T T" +Li 1.89013356 2.76008555 0.71121992 -0.01528763 0.00617989 -0.04982707 +S 1.64538247 0.58923311 2.17483737 0.25418270 -0.01934581 0.52199113 +S 3.34721766 0.58914828 0.85484628 0.49925345 -0.03819555 0.28595334 +Sc 0.11013818 2.76002627 2.10517878 -0.73814851 0.05136147 -0.75811756 +4 +Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.9727840423584 pbc="T T T" +Sc 3.00181512 0.33556687 1.77187673 -5.00844955 -5.58144140 -2.69626570 +Li 0.64278830 3.05074856 2.20123360 1.32744610 -3.19471955 1.03231812 +S 2.77354978 2.23364231 2.56837481 -0.52182925 6.04462719 4.16257191 +S 0.82679462 0.82679467 1.64673400 4.20283318 2.73153305 -2.49862385 +4 +Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.914989471435547 pbc="T T T" +Sc 2.84525371 -0.12131896 1.07090544 -0.00174027 -0.13422054 0.22641294 +Li 0.77726301 2.88119394 2.74412015 0.00122444 0.02308196 0.04702657 +S 2.84422658 2.68033294 3.19432667 0.00188841 -0.30138117 -0.23350009 +S 0.77820448 1.00654449 1.17886684 -0.00137254 0.41251990 -0.03993944 +4 +Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.914989471435547 pbc="T T T" +Sc 2.84525371 -0.12131896 1.07090544 -0.00174027 -0.13422054 0.22641294 +Li 0.77726301 2.88119394 2.74412015 0.00122444 0.02308196 0.04702657 +S 2.84422658 2.68033294 3.19432667 0.00188841 -0.30138117 -0.23350009 +S 0.77820448 1.00654449 1.17886684 -0.00137254 0.41251990 -0.03993944 +16 +Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.33720016479492 pbc="T T T" +Sc 1.43956824 1.27223037 6.43347077 -0.49419588 -0.35464576 -1.71909213 +Sc 1.83576155 2.96685175 8.84601930 0.21723227 -0.56813890 1.74748790 +Sc 2.20291384 4.15359241 0.38384827 -2.14552450 -0.82746255 2.60798120 +Sc 3.30437076 5.34033311 2.90108493 0.45167941 0.57328016 1.54843521 +S 0.00000000 0.59337034 0.93012493 -0.23503147 23.86256409 37.26055908 +S 0.00000000 5.34033329 1.86024978 0.22636676 -0.02458540 -3.59411716 +S 0.36715229 6.52707403 5.48970357 -0.03416228 1.20044625 -0.64740789 +S 1.10145692 4.15359247 7.16786152 -1.25690997 0.23629943 -1.11652303 +S 0.00000000 5.93370363 8.37112464 0.49570110 0.00502089 0.75197697 +S 1.83576155 1.18674065 -0.45523048 1.00078213 0.84248561 -0.55797172 +S 1.46860921 1.78011101 2.42619056 -0.42626062 0.36325571 -0.90213835 +S 1.46860921 4.74696287 4.28644044 0.08009171 -0.75514400 0.82976037 +Li 4.03867539 1.78011087 7.36961790 -0.45583537 -0.97251678 0.64928329 +Li 4.03867539 2.96685162 -1.00150706 1.97770560 -1.79642391 0.53281897 +Li 3.30437076 5.34033311 9.41195993 0.72895610 1.49003327 -0.77664280 +Li 0.00000000 0.00000000 0.00000000 -0.13059528 -23.27446556 -36.61441422 +16 +Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.33720016479492 pbc="T T T" +Sc 1.43956824 1.27223037 6.43347077 -0.49419588 -0.35464576 -1.71909213 +Sc 1.83576155 2.96685175 8.84601930 0.21723227 -0.56813890 1.74748790 +Sc 2.20291384 4.15359241 0.38384827 -2.14552450 -0.82746255 2.60798120 +Sc 3.30437076 5.34033311 2.90108493 0.45167941 0.57328016 1.54843521 +S 0.00000000 0.59337034 0.93012493 -0.23503147 23.86256409 37.26055908 +S 0.00000000 5.34033329 1.86024978 0.22636676 -0.02458540 -3.59411716 +S 0.36715229 6.52707403 5.48970357 -0.03416228 1.20044625 -0.64740789 +S 1.10145692 4.15359247 7.16786152 -1.25690997 0.23629943 -1.11652303 +S 0.00000000 5.93370363 8.37112464 0.49570110 0.00502089 0.75197697 +S 1.83576155 1.18674065 -0.45523048 1.00078213 0.84248561 -0.55797172 +S 1.46860921 1.78011101 2.42619056 -0.42626062 0.36325571 -0.90213835 +S 1.46860921 4.74696287 4.28644044 0.08009171 -0.75514400 0.82976037 +Li 4.03867539 1.78011087 7.36961790 -0.45583537 -0.97251678 0.64928329 +Li 4.03867539 2.96685162 -1.00150706 1.97770560 -1.79642391 0.53281897 +Li 3.30437076 5.34033311 9.41195993 0.72895610 1.49003327 -0.77664280 +Li 0.00000000 0.00000000 0.00000000 -0.13059528 -23.27446556 -36.61441422 +16 +Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.33720016479492 pbc="T T T" +Sc 1.43956824 1.27223037 6.43347077 -0.49419588 -0.35464576 -1.71909213 +Sc 1.83576155 2.96685175 8.84601930 0.21723227 -0.56813890 1.74748790 +Sc 2.20291384 4.15359241 0.38384827 -2.14552450 -0.82746255 2.60798120 +Sc 3.30437076 5.34033311 2.90108493 0.45167941 0.57328016 1.54843521 +S 0.00000000 0.59337034 0.93012493 -0.23503147 23.86256409 37.26055908 +S 0.00000000 5.34033329 1.86024978 0.22636676 -0.02458540 -3.59411716 +S 0.36715229 6.52707403 5.48970357 -0.03416228 1.20044625 -0.64740789 +S 1.10145692 4.15359247 7.16786152 -1.25690997 0.23629943 -1.11652303 +S 0.00000000 5.93370363 8.37112464 0.49570110 0.00502089 0.75197697 +S 1.83576155 1.18674065 -0.45523048 1.00078213 0.84248561 -0.55797172 +S 1.46860921 1.78011101 2.42619056 -0.42626062 0.36325571 -0.90213835 +S 1.46860921 4.74696287 4.28644044 0.08009171 -0.75514400 0.82976037 +Li 4.03867539 1.78011087 7.36961790 -0.45583537 -0.97251678 0.64928329 +Li 4.03867539 2.96685162 -1.00150706 1.97770560 -1.79642391 0.53281897 +Li 3.30437076 5.34033311 9.41195993 0.72895610 1.49003327 -0.77664280 +Li 0.00000000 0.00000000 0.00000000 -0.13059528 -23.27446556 -36.61441422 12 -Lattice="5.18738126 0.40897632 0.44548615 0.0 5.20347825 0.44548615 0.0 0.0 5.22251317" Properties=species:S:1:pos:R:3 pbc="T T T" -Li 1.48754803 0.59020081 1.29816434 -Li 1.22843351 2.76811528 2.63316466 -Li 3.62855457 4.99264477 2.71784774 -S 4.14990501 2.40857236 2.10133733 -S 0.00000000 0.52034782 3.17805652 -S 2.59369063 1.24518381 2.92309689 -S 3.11242876 3.36747274 3.14583996 -S 0.51873813 4.20368023 1.96769149 -S 1.55621438 4.80582332 3.14583996 -Sc 4.66864313 0.88842651 2.01224010 -Sc 2.07495250 3.80602530 2.05678872 -Sc 0.00000000 2.08139130 2.78945104 -4 -Lattice="3.58357289 0.55881457 0.67183439 0.0 3.62688136 0.67183439 0.0 0.0 3.68858101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.55815118 stress="-0.8581082108872077 0.27523384916190635 -0.3587416536779863 0.27523384916190635 -1.0412027434759583 -0.19079197682173546 -0.3587416536779863 -0.19079197682173546 -0.4395227124138048" free_energy=-7.57893297 pbc="T T T" -Li 0.55774298 0.74430863 1.15183586 2.70621726 -1.17145605 -2.22785832 -S 2.49628892 1.83176719 1.50422287 -5.59281427 -10.69504698 -11.02665149 -S 2.09716376 3.43266800 1.95363978 -10.32987177 12.10529915 -3.26375237 -Sc 0.00000000 2.17612882 2.24739114 13.21646878 -0.23879612 16.51826218 -4 -Lattice="3.58357289 0.55881457 0.67183439 0.0 3.62688136 0.67183439 0.0 0.0 3.68858101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.24294737 stress="-0.2912031915476569 -0.011701273640255081 0.1503202090289795 -0.011701273640255081 -0.7577944409173594 -0.053777203668705545 0.1503202090289795 -0.053777203668705545 -0.2476724499836117" free_energy=-17.25750698 pbc="T T T" -Li 1.23382895 1.03056135 3.13638655 0.00005624 -0.00072011 -0.00391510 -S 2.49575132 1.38107102 1.10283137 0.00501796 -0.01008432 0.01268985 -S 1.63154752 3.01272919 2.55170321 -0.01406605 0.00459319 -0.02231275 -Sc 3.37364074 3.31932560 4.42658395 0.00899186 0.00621124 0.01353800 -4 -Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.17010278 stress="-0.36571240881509687 -0.09124572128446329 0.055774484473116594 -0.09124572128446329 -0.42406793306018015 0.02455936469747793 0.055774484473116594 0.02455936469747793 -0.6025148260420803" free_energy=-12.19143295 pbc="T T T" -Li 2.54407527 1.86619665 1.69377800 3.16816019 1.49686854 1.06354002 -S 4.58432253 4.36503025 2.17304520 -7.11256839 -0.85580243 0.25556817 -S 0.20786884 2.68718618 1.67964692 -1.25551893 -1.71859882 3.80956371 -Sc 1.07545084 0.68091565 1.32986547 5.19992713 1.07753271 -5.12867190 -4 -Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.39817012 stress="-0.25426416597352963 -0.08879739655604392 0.022488709017616945 -0.08879739655604392 -0.24319648264212146 0.06914938609245247 0.022488709017616945 0.06914938609245247 -0.16201127634130064" free_energy=-22.41903912 pbc="T T T" -Li 4.12000679 2.81134048 0.58930910 -0.00282292 0.00668473 0.00667363 -S 2.85670066 3.92150527 2.31113444 0.00042214 -0.00322222 0.00057442 -S 0.00448087 2.44798801 2.19856390 0.00188429 -0.00492054 -0.00425880 -Sc 1.43052911 0.41849497 1.77732811 0.00051648 0.00145803 -0.00298925 -4 -Lattice="5.37725421 2.02063877 2.46442791 0.0 2.76787893 -1.29173721 0.0 0.0 3.53903083" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.39817012 stress="-0.25426416597352963 -0.08879739655604392 0.022488709017616945 -0.08879739655604392 -0.24319648264212146 0.06914938609245247 0.022488709017616945 0.06914938609245247 -0.16201127634130064" free_energy=-22.41903912 pbc="T T T" -Li 4.12000679 2.81134048 0.58930910 -0.00282292 0.00668473 0.00667363 -S 2.85670066 3.92150527 2.31113444 0.00042214 -0.00322222 0.00057442 -S 0.00448087 2.44798801 2.19856390 0.00188429 -0.00492054 -0.00425880 -Sc 1.43052911 0.41849497 1.77732811 0.00051648 0.00145803 -0.00298925 -4 -Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.44079957 stress="-0.10376124180178775 -0.010045910420265196 0.04973580975748564 -0.010045910420265196 -0.13883400923609335 -0.007129226673084656 0.04973580975748564 -0.007129226673084656 0.008514322630165794" free_energy=-20.46210414 pbc="T T T" -Sc 0.53458613 0.25970752 0.20439129 1.47992460 0.06704420 -1.47103565 -Li 2.97846580 2.82730250 2.57016529 -0.79476598 0.30114657 -0.00407394 -S 3.50583938 0.82680384 2.02681698 -3.10804270 -1.53470330 2.81434683 -S 0.83337238 2.50011718 1.66674490 2.42288408 1.16651254 -1.33923725 -4 -Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.18785136 stress="-0.02353856389513982 -2.7566910805343344e-05 -0.05454079864576189 -2.7566910805343344e-05 -0.16891784337413793 -2.7840494874858185e-05 -0.05454079864576189 -2.7840494874858185e-05 -0.02319894291769209" free_energy=-23.18785167 pbc="T T T" -Sc 0.58263084 0.56424524 0.23555161 0.00083495 -0.00618817 0.00208347 -Li 2.88211974 2.64267490 2.53886075 -0.00610252 0.00564244 0.00121054 -S 3.09395808 0.55951141 2.74278205 0.00172368 0.00625390 0.00131852 -S 1.29355502 2.64749948 0.95092409 0.00354389 -0.00570817 -0.00461253 -4 -Lattice="4.16686189 -1.8e-07 -1.8e-07 0.0 4.16686189 -1.8e-07 0.0 0.0 4.16686189" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.18785136 stress="-0.02353856389513982 -2.7566910805343344e-05 -0.05454079864576189 -2.7566910805343344e-05 -0.16891784337413793 -2.7840494874858185e-05 -0.05454079864576189 -2.7840494874858185e-05 -0.02319894291769209" free_energy=-23.18785167 pbc="T T T" -Sc 0.58263084 0.56424524 0.23555161 0.00083495 -0.00618817 0.00208347 -Li 2.88211974 2.64267490 2.53886075 -0.00610252 0.00564244 0.00121054 -S 3.09395808 0.55951141 2.74278205 0.00172368 0.00625390 0.00131852 -S 1.29355502 2.64749948 0.95092409 0.00354389 -0.00570817 -0.00461253 -4 -Lattice="3.02904672 -1.74882118 -1.5e-07 0.0 3.497642 -1.5e-07 0.0 0.0 4.95137101" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.12568427 stress="-1.271149700875725 0.012315515439332517 -0.24086649979158156 0.012315515439332517 -0.8848247104755158 0.07420208262721893 -0.24086649979158156 0.07420208262721893 -0.4139727695869272" free_energy=-4.14370413 pbc="T T T" -Li 2.70586749 -1.29595102 0.73483778 0.31593439 0.78085641 -3.74647787 -S 1.17635244 2.17792234 2.55142214 -8.76976509 -0.01231784 0.13062140 -S 2.65668383 -0.90949578 3.02884222 16.71907840 -2.64933216 16.47372614 -Sc 2.42323738 0.69952854 1.98054879 -8.26524769 1.88079360 -12.85786966 -4 -Lattice="3.27730375 -1.89215246 -1.7e-07 0.0 3.78430454 -1.7e-07 0.0 0.0 3.78141479" Properties=species:S:1:pos:R:3:forces:R:3 energy=39.13948547 stress="-0.8566462863842583 0.01159780296302274 -0.10784376326982291 0.01159780296302274 -2.0252415889265736 0.04741614737335706 -0.10784376326982291 0.04741614737335706 -0.16587285061449827" free_energy=39.13038454 pbc="T T T" -Li 2.58911604 -0.35053827 0.65938016 1.80687653 3.49493241 -2.93316154 -S 3.08988648 -1.54741203 2.30417982 18.30667313 83.55420756 9.74809951 -S 1.38726537 2.43228976 1.68002732 -12.62787798 0.78758627 -5.29823053 -Sc 2.94957338 1.32450676 2.26884934 -7.48567168 -87.83672624 -1.51670743 -4 -Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.13863989 stress="-1.1018170671461593 -0.053531032413377234 -0.02903011044860704 -0.053531032413377234 -1.0765379221728812 0.1441152570711635 -0.02903011044860704 0.1441152570711635 -0.22433109716738667" free_energy=-6.15959967 pbc="T T T" -Li 0.51379463 2.34605026 1.73946861 0.64303927 -2.79219784 -2.81165968 -S 1.80299637 0.42768348 1.39344786 -2.36782287 15.23155862 -15.09926886 -S 2.31523159 2.69614905 2.04294540 -1.17257930 -22.02740011 7.85976639 -Sc 0.00000000 0.36864696 2.21188180 2.89736291 9.58803934 10.05116215 -4 -Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49681746 stress="-0.14063893655962154 -3.3409175558480353e-06 -3.47056555925997e-05 -3.3409175558480353e-06 -0.38251098926533533 -1.388798195600284e-07 -3.47056555925997e-05 -1.388798195600284e-07 -0.38213799251064445" free_energy=-20.50661161 pbc="T T T" -Li 0.23706304 2.38130225 0.92500815 -0.00248994 -0.00033195 0.00302004 -S 1.59804650 0.53798827 0.92554735 -0.00328594 0.00026474 -0.00228815 -S 2.56088587 2.38123259 2.76845590 0.00457768 -0.00003496 0.00059053 -Sc 0.23602718 0.53800665 2.76873227 0.00119820 0.00010217 -0.00132242 -4 -Lattice="3.68646963 -1.6e-07 -1.6e-07 0.0 3.68646963 -1.6e-07 0.0 0.0 3.68646963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49681746 stress="-0.14063893655962154 -3.3409175558480353e-06 -3.47056555925997e-05 -3.3409175558480353e-06 -0.38251098926533533 -1.388798195600284e-07 -3.47056555925997e-05 -1.388798195600284e-07 -0.38213799251064445" free_energy=-20.50661161 pbc="T T T" -Li 0.23706304 2.38130225 0.92500815 -0.00248994 -0.00033195 0.00302004 -S 1.59804650 0.53798827 0.92554735 -0.00328594 0.00026474 -0.00228815 -S 2.56088587 2.38123259 2.76845590 0.00457768 -0.00003496 0.00059053 -Sc 0.23602718 0.53800665 2.76873227 0.00119820 0.00010217 -0.00132242 -4 -Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.92753766 stress="-0.3589446684740939 -0.24777166248486557 -0.06206630694707489 -0.24777166248486557 -0.4376921469118969 0.02106419359879852 -0.06206630694707489 0.02106419359879852 -0.18391026825299187" free_energy=-15.95041482 pbc="T T T" -Li 0.73194177 3.43603254 -0.35107291 0.75434186 0.57122083 -0.29238362 -S 0.67972983 1.53182730 2.06250773 -3.07682720 -6.14195210 5.74724978 -S 1.99555664 2.73488728 1.72849084 3.73913218 -1.03792337 -3.91871433 -Sc 2.86773027 0.63363527 -0.49093645 -1.41664684 6.60865464 -1.53615183 -4 -Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.29123949 stress="-0.21931674295967857 -0.07234244187268571 0.12521549003119745 -0.07234244187268571 -0.16828914457344205 0.08838419844080153 0.12521549003119745 0.08838419844080153 -0.05900655894154464" free_energy=-20.34454192 pbc="T T T" -Li 0.84277936 3.47148080 -0.77264308 -0.00226684 -0.00044509 0.00091159 -S 0.44302737 1.22424955 2.54356821 0.00086121 -0.00198418 -0.00193019 -S 2.17394133 2.57697747 1.56071192 0.00185119 0.00010420 -0.00086790 -Sc 2.81521041 1.06367458 -0.38264782 -0.00044555 0.00232507 0.00188650 -4 -Lattice="3.58466284 -1.26730502 -0.98165915 0.0 3.80208755 -0.98165915 0.0 0.0 3.92677022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.29123949 stress="-0.21931674295967857 -0.07234244187268571 0.12521549003119745 -0.07234244187268571 -0.16828914457344205 0.08838419844080153 0.12521549003119745 0.08838419844080153 -0.05900655894154464" free_energy=-20.34454192 pbc="T T T" -Li 0.84277936 3.47148080 -0.77264308 -0.00226684 -0.00044509 0.00091159 -S 0.44302737 1.22424955 2.54356821 0.00086121 -0.00198418 -0.00193019 -S 2.17394133 2.57697747 1.56071192 0.00185119 0.00010420 -0.00086790 -Sc 2.81521041 1.06367458 -0.38264782 -0.00044555 0.00232507 0.00188650 -16 -Lattice="5.74574499 -3.31730786 -2.9e-07 0.0 6.63461506 -2.9e-07 0.0 0.0 8.93459942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.3038972 stress="-0.0571131066962577 -0.0027105491015288695 0.00494355035342181 -0.0027105491015288695 -0.07166051616873026 0.03640917980120859 0.00494355035342181 0.03640917980120859 -0.044057091280457164" free_energy=-76.38854222 pbc="T T T" -Sc 3.32982401 3.38381013 8.03480248 0.51740081 0.41056364 -2.20309918 -Sc 1.43643625 5.25240353 6.70094923 0.96090946 -2.23328590 1.93324598 -Sc 4.78812081 -2.21153864 1.48909967 3.28412741 2.52174915 0.60745601 -Sc 2.87287250 -0.00000017 4.46729949 1.04242469 -2.18121716 -0.34308091 -S 0.95762418 1.10576911 3.72274967 -1.63681140 -0.23619157 -1.12198873 -S 3.35168456 4.14663425 5.21184920 0.35285836 1.77158245 -0.13733150 -S 3.83049668 -0.00000025 2.23364956 -1.18516243 -1.40736711 1.01394949 -S 4.30930874 1.93509583 0.74454951 2.81319873 0.76388098 -1.28944377 -S 0.47881206 3.04086522 2.23364969 0.02525072 1.35732921 -0.84346209 -S 2.87287250 3.31730736 1.48909957 -3.94811829 -1.09711058 0.99729400 -S 1.43643625 3.04086513 6.70094932 -1.63525426 -2.36165142 1.12286118 -S 0.95762418 0.55288454 5.95639955 -1.56265783 2.31181076 -0.66235913 -Li 1.91524831 -1.10576928 0.74454983 0.14572860 0.24574382 0.35628077 -Li 4.78812081 1.65865352 5.21184920 0.29488109 1.24920865 0.37410611 -Li 0.00000000 5.52884586 2.97819954 0.34852175 -0.48672029 -0.33237297 -Li 3.83049668 0.55288438 7.44549917 0.18270262 -0.62832462 0.52794476 -16 -Lattice="6.30210989 -3.63173779 0.39759965 -0.61466745 6.32111103 -0.91825678 0.10596789 -0.90771857 9.57636674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.82495514 stress="-2.2471249132335362e-05 -1.981237248621822e-05 -2.9215742754146176e-05 -1.981237248621822e-05 -1.2514113450231667e-05 -3.670921122955385e-05 -2.9215742754146176e-05 -3.670921122955385e-05 1.2681030128785163e-05" free_energy=-91.89329882 pbc="T T T" -Sc 3.11687588 2.21889382 7.90110644 -0.00592976 -0.00088059 0.00204573 -Sc 1.06337301 4.39930807 7.13842270 -0.00213647 0.00672202 0.00278237 -Sc 5.58027191 -2.39297095 2.18290905 0.00133669 0.00024066 -0.00016395 -Sc 2.29645246 -1.55399093 4.63884731 -0.00097069 0.00227337 0.00063995 -S 0.61010286 -0.16764217 3.15181828 0.00320657 -0.00300713 -0.00278764 -S 3.00579131 3.59005172 5.68630061 -0.00425520 0.00052343 0.00339074 -S 4.17994087 -0.59053097 3.29538469 0.00070812 -0.00049089 -0.00331733 -S 5.16071105 2.30078470 -0.70722124 -0.00381551 0.00793212 -0.00174112 -S 1.12680970 3.04472000 1.93518364 0.00264296 -0.00321178 0.00887935 -S 2.86480937 2.40601171 0.90486129 0.00084584 0.00077571 0.00457091 -S 0.72803735 2.19942177 8.12906674 -0.00428267 0.00986848 0.01434249 -S 0.65012407 -0.81319226 6.24425622 -0.01003184 -0.00904102 -0.00113880 -Li 2.39969946 -1.07526693 1.64358696 0.00644479 -0.00172117 0.00015125 -Li 4.54351358 1.85526505 4.21300396 -0.00178859 -0.00726006 -0.00827885 -Li -1.20566444 4.44348037 1.01105380 0.01758643 -0.00458197 -0.00945363 -Li 4.79638674 -1.10844747 8.07136901 0.00043932 0.00185881 -0.00992148 -16 -Lattice="6.30210989 -3.63173779 0.39759965 -0.61466745 6.32111103 -0.91825678 0.10596789 -0.90771857 9.57636674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.82495514 stress="-2.2471249132335362e-05 -1.981237248621822e-05 -2.9215742754146176e-05 -1.981237248621822e-05 -1.2514113450231667e-05 -3.670921122955385e-05 -2.9215742754146176e-05 -3.670921122955385e-05 1.2681030128785163e-05" free_energy=-91.89329882 pbc="T T T" -Sc 3.11687588 2.21889382 7.90110644 -0.00592976 -0.00088059 0.00204573 -Sc 1.06337301 4.39930807 7.13842270 -0.00213647 0.00672202 0.00278237 -Sc 5.58027191 -2.39297095 2.18290905 0.00133669 0.00024066 -0.00016395 -Sc 2.29645246 -1.55399093 4.63884731 -0.00097069 0.00227337 0.00063995 -S 0.61010286 -0.16764217 3.15181828 0.00320657 -0.00300713 -0.00278764 -S 3.00579131 3.59005172 5.68630061 -0.00425520 0.00052343 0.00339074 -S 4.17994087 -0.59053097 3.29538469 0.00070812 -0.00049089 -0.00331733 -S 5.16071105 2.30078470 -0.70722124 -0.00381551 0.00793212 -0.00174112 -S 1.12680970 3.04472000 1.93518364 0.00264296 -0.00321178 0.00887935 -S 2.86480937 2.40601171 0.90486129 0.00084584 0.00077571 0.00457091 -S 0.72803735 2.19942177 8.12906674 -0.00428267 0.00986848 0.01434249 -S 0.65012407 -0.81319226 6.24425622 -0.01003184 -0.00904102 -0.00113880 -Li 2.39969946 -1.07526693 1.64358696 0.00644479 -0.00172117 0.00015125 -Li 4.54351358 1.85526505 4.21300396 -0.00178859 -0.00726006 -0.00827885 -Li -1.20566444 4.44348037 1.01105380 0.01758643 -0.00458197 -0.00945363 -Li 4.79638674 -1.10844747 8.07136901 0.00043932 0.00185881 -0.00992148 -16 -Lattice="5.22443431 -3.01632896 -2.6e-07 0.0 6.03265731 -2.6e-07 0.0 0.0 12.05264335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.05154578 stress="-0.01155879353098597 -0.0008353357442775138 0.010035890295272996 -0.0008353357442775138 -0.019286385039478913 -0.014309251790575125 0.010035890295272996 -0.014309251790575125 -0.02629870045723239" free_energy=-73.19191307 pbc="T T T" -Sc 2.54607373 4.52020965 1.66125004 -1.54715829 0.18168198 1.40914390 -Sc 3.91832573 2.26224626 3.01316045 1.12445999 0.14483738 0.16297861 -Sc 3.04758666 -0.25136089 11.04825623 0.28201571 -0.32980570 -0.78194080 -Sc 4.35369524 -2.01088603 9.03948227 0.00615341 0.81881839 -1.02458403 -S 0.87073907 1.00544282 7.03070847 0.44648201 1.14574382 1.01328639 -S 3.91832573 2.76496768 7.03070817 -1.83033552 -1.05418826 1.37936610 -S 0.43536951 -0.25136074 5.02193475 -0.97145142 -0.20083930 -2.16239204 -S 2.61221716 -0.00000015 6.02632148 1.44203502 -0.45091780 0.06819497 -S 2.61221716 -1.50816448 4.01754761 0.96987916 -2.16475413 -1.19583023 -S 4.78906480 -0.25136099 7.03070823 -0.48561258 0.66820282 -0.23447836 -S 0.43536951 2.76496792 10.04386927 -0.18067795 0.65487188 1.27285525 -S 3.91832573 0.25136051 1.00438660 1.48425345 2.37101238 1.93538609 -Li 3.91832573 1.25680336 9.03948217 0.08430576 -0.47737349 -1.13842356 -Li 2.17684765 2.26224633 5.02193451 -0.71029214 0.22443168 1.18822973 -Li 2.61221716 2.51360708 -0.00000030 -0.00538200 -0.60689556 -0.79121548 -Li 1.30610858 -0.75408224 9.03948245 -0.10867460 -0.92482609 -1.10057654 -16 -Lattice="5.22443431 -3.01632896 -2.6e-07 0.0 6.03265731 -2.6e-07 0.0 0.0 12.05264335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.05154578 stress="-0.01155879353098597 -0.0008353357442775138 0.010035890295272996 -0.0008353357442775138 -0.019286385039478913 -0.014309251790575125 0.010035890295272996 -0.014309251790575125 -0.02629870045723239" free_energy=-73.19191307 pbc="T T T" -Sc 2.54607373 4.52020965 1.66125004 -1.54715829 0.18168198 1.40914390 -Sc 3.91832573 2.26224626 3.01316045 1.12445999 0.14483738 0.16297861 -Sc 3.04758666 -0.25136089 11.04825623 0.28201571 -0.32980570 -0.78194080 -Sc 4.35369524 -2.01088603 9.03948227 0.00615341 0.81881839 -1.02458403 -S 0.87073907 1.00544282 7.03070847 0.44648201 1.14574382 1.01328639 -S 3.91832573 2.76496768 7.03070817 -1.83033552 -1.05418826 1.37936610 -S 0.43536951 -0.25136074 5.02193475 -0.97145142 -0.20083930 -2.16239204 -S 2.61221716 -0.00000015 6.02632148 1.44203502 -0.45091780 0.06819497 -S 2.61221716 -1.50816448 4.01754761 0.96987916 -2.16475413 -1.19583023 -S 4.78906480 -0.25136099 7.03070823 -0.48561258 0.66820282 -0.23447836 -S 0.43536951 2.76496792 10.04386927 -0.18067795 0.65487188 1.27285525 -S 3.91832573 0.25136051 1.00438660 1.48425345 2.37101238 1.93538609 -Li 3.91832573 1.25680336 9.03948217 0.08430576 -0.47737349 -1.13842356 -Li 2.17684765 2.26224633 5.02193451 -0.71029214 0.22443168 1.18822973 -Li 2.61221716 2.51360708 -0.00000030 -0.00538200 -0.60689556 -0.79121548 -Li 1.30610858 -0.75408224 9.03948245 -0.10867460 -0.92482609 -1.10057654 -4 -Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.96810799 stress="-0.0721678299688743 0.010598460993346185 0.01068376583940726 0.010598460993346185 -0.08158939893576057 -0.015052137365453687 0.01068376583940726 -0.015052137365453687 -0.05758795063051766" free_energy=-19.98238337 pbc="T T T" -Sc 3.65450298 1.46253097 1.90071060 -0.34693658 -0.15436972 0.92171128 -Li 0.91179637 4.53751447 1.84298136 0.04729100 1.31226650 0.34410618 -S 0.82220326 2.55354770 1.37550855 -1.39286192 -4.52091466 -0.59930123 -S 3.00488031 3.65252414 1.50214732 1.69250749 3.36301788 -0.66651623 -4 -Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.87021651 stress="0.00568048209657161 4.4333439321148785e-08 0.012749046088190179 4.4333439321148785e-08 0.032811839954168434 -4.6531698835284864e-07 0.012749046088190179 -4.6531698835284864e-07 -0.03262028156665011" free_energy=-22.91436568 pbc="T T T" -Sc 3.53948928 1.91012880 2.21526219 -0.00409222 -0.00002423 0.00836248 -Li 0.98767226 4.19292061 2.31642732 0.00234824 0.00000741 0.00365937 -S 0.68693517 1.91012482 1.15247236 0.00109487 -0.00003339 -0.00220509 -S 3.17928627 4.19294305 3.90359206 0.00064911 0.00005021 -0.00981677 -4 -Lattice="5.00813385 -1.4e-07 2.50357859 0.0 4.56565505 -2e-07 0.0 0.0 2.96640612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.87021651 stress="0.00568048209657161 4.4333439321148785e-08 0.012749046088190179 4.4333439321148785e-08 0.032811839954168434 -4.6531698835284864e-07 0.012749046088190179 -4.6531698835284864e-07 -0.03262028156665011" free_energy=-22.91436568 pbc="T T T" -Sc 3.53948928 1.91012880 2.21526219 -0.00409222 -0.00002423 0.00836248 -Li 0.98767226 4.19292061 2.31642732 0.00234824 0.00000741 0.00365937 -S 0.68693517 1.91012482 1.15247236 0.00109487 -0.00003339 -0.00220509 -S 3.17928627 4.19294305 3.90359206 0.00064911 0.00005021 -0.00981677 -4 -Lattice="3.84622629 -1.71449024 -1.27286588 0.0 4.21104898 -1.27286588 0.0 0.0 4.39921823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.09400068 stress="-0.15072476663616535 -0.10213790468886613 -0.04090164164752241 -0.10213790468886613 -0.10586527596146533 -0.05499697178579627 -0.04090164164752241 -0.05499697178579627 -0.051468112004296705" free_energy=-19.1071212 pbc="T T T" -Sc 2.99221778 0.06545612 -0.83592672 -1.87787876 1.56751666 -1.85592531 -Li 0.12543063 3.12710200 1.88201223 2.63862951 0.85184945 0.53050238 -S 2.48110127 2.21415226 1.69442378 0.43409723 -0.17468661 0.22420859 -S 0.76924526 0.76400296 1.70162524 -1.19484798 -2.24467949 1.10121434 -4 -Lattice="3.84622629 -1.71449024 -1.27286588 0.0 4.21104898 -1.27286588 0.0 0.0 4.39921823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.74144806 stress="-0.05940572404088348 -0.01183747332458891 -0.011787877400538837 -0.01183747332458891 0.05506020987620693 0.01957284351355828 -0.011787877400538837 0.01957284351355828 0.0402809870161351" free_energy=-21.75150814 pbc="T T T" -Sc 2.53969053 0.74045168 -0.89717715 0.00439217 -0.00037031 0.00095209 -Li 0.62092181 2.80941660 2.44193236 -0.00492383 -0.00319014 0.00323276 -S 2.56692850 2.34715546 1.35719971 0.00457532 -0.00375761 -0.00740324 -S 0.64045406 0.27368958 1.54017963 -0.00404367 0.00731807 0.00321838 -4 -Lattice="4.51725804 -1.16180969 -0.8657157 0.19785072 3.87403673 -1.55540163 0.20346536 -0.3667314 4.15794288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.99513472 stress="-1.3849846335243692e-06 -3.5460447532701883e-06 -2.768589893531918e-06 -3.5460447532701883e-06 6.738776399451503e-06 2.6033209733876555e-06 -2.768589893531918e-06 2.6033209733876555e-06 -1.2857196723863218e-06" free_energy=-23.00169683 pbc="T T T" -Sc 3.11075650 0.92061840 -0.79577182 -0.00085796 -0.00010308 0.00048620 -Li 1.05378409 2.53629173 1.90674577 0.00012029 0.00036361 -0.00084305 -S 3.31240124 2.01759430 1.39033201 0.00036101 -0.00024542 0.00037621 -S 0.85420480 0.11722891 1.50189031 0.00037666 -0.00001511 -0.00001936 -4 -Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.18089051 stress="-0.16460999238542878 -0.020663318232336553 0.03902078066698001 -0.020663318232336553 -0.7649821025087824 0.08180915282270983 0.03902078066698001 0.08180915282270983 -0.24599510818801235" free_energy=-11.21909294 pbc="T T T" -Sc 1.53946617 2.31778770 2.04214949 2.76079454 5.07385034 -11.77374400 -Li 2.60374042 -1.43842613 4.12163973 -3.44195858 -0.62993689 1.50891166 -S 0.13668504 1.96826643 4.41886925 2.48862117 -0.51500231 4.43977649 -S 1.17976430 0.68113732 2.92592050 -1.80745713 -3.92891114 5.82505585 -4 -Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.95121788 stress="-0.07161373215688856 1.2058807842516735e-05 -3.6014362743096646e-05 1.2058807842516735e-05 -0.07019272162007072 9.737322213708339e-05 -3.6014362743096646e-05 9.737322213708339e-05 0.08320271604227868" free_energy=-23.96886179 pbc="T T T" -Sc 2.10752539 2.22876285 0.63651875 -0.00029219 0.00721249 0.00266496 -Li 2.09362677 -1.25812800 4.27760771 0.00184953 -0.00164407 -0.00695962 -S 0.14377242 2.13112199 6.32708955 -0.00160760 -0.00144650 -0.00108355 -S 1.11473135 0.42700847 2.26736304 0.00005026 -0.00412191 0.00537821 -4 -Lattice="2.94941074 -1.70284331 -1.5e-07 0.0 3.40568628 -1.5e-07 0.0 0.0 7.31480119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.95121788 stress="-0.07161373215688856 1.2058807842516735e-05 -3.6014362743096646e-05 1.2058807842516735e-05 -0.07019272162007072 9.737322213708339e-05 -3.6014362743096646e-05 9.737322213708339e-05 0.08320271604227868" free_energy=-23.96886179 pbc="T T T" -Sc 2.10752539 2.22876285 0.63651875 -0.00029219 0.00721249 0.00266496 -Li 2.09362677 -1.25812800 4.27760771 0.00184953 -0.00164407 -0.00695962 -S 0.14377242 2.13112199 6.32708955 -0.00160760 -0.00144650 -0.00108355 -S 1.11473135 0.42700847 2.26736304 0.00005026 -0.00412191 0.00537821 -4 -Lattice="4.27834623 -1.9e-07 -1.9e-07 0.0 4.27834623 -1.9e-07 0.0 0.0 4.27834623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.8073634 stress="-0.0946420910413025 -0.0228672387203517 -0.029883112441182365 -0.0228672387203517 -0.047041259946963274 0.0016719738543322527 -0.029883112441182365 0.0016719738543322527 0.04691119713285484" free_energy=-19.82237528 pbc="T T T" -Sc 0.73352973 3.24560921 4.22842323 0.75690688 -1.17073564 0.78204662 -Li 4.15764758 0.57868927 2.34020854 -0.70984642 1.96071620 -0.47383233 -S 3.39681549 2.92596469 2.37226321 1.49417094 1.16663201 1.51877373 -S 1.71133849 1.71133854 1.71133864 -1.54123140 -1.95661256 -1.82698802 -4 -Lattice="4.27834623 -1.9e-07 -1.9e-07 0.0 4.27834623 -1.9e-07 0.0 0.0 4.27834623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.604123 stress="0.002119746934207667 6.715680319082085e-05 -0.02842604181008407 6.715680319082085e-05 -0.08191815801460484 1.853447342476663e-06 -0.02842604181008407 1.853447342476663e-06 0.0002110571179294542" free_energy=-23.60412352 pbc="T T T" -Sc 0.92061356 3.18539537 4.62135001 0.00420702 0.00367387 -0.00272730 -Li 3.78125250 1.04517214 2.19063726 -0.00717488 0.00120091 0.00641298 -S 3.59929336 3.18439348 2.86199274 -0.00061445 0.00235118 -0.00795179 -S 1.69817188 1.04664073 0.97825358 0.00358231 -0.00722596 0.00426612 -4 -Lattice="3.7160357 -3.97e-05 -0.00077026 5.553e-05 5.01379612 -3.086e-05 0.00080517 2.232e-05 3.71592928" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.63717808 stress="1.144938064995637e-05 8.88790899525776e-08 3.4983096914754334e-06 8.88790899525776e-08 -7.902686779737087e-07 -4.0938058356668294e-08 3.4983096914754334e-06 -4.0938058356668294e-08 -2.5307634297992626e-06" free_energy=-24.65842189 pbc="T T T" -Sc 1.24252122 3.73244731 0.45489762 -0.00000674 0.00000490 -0.00008367 -Li 3.10038673 1.22561783 2.31197905 0.00060667 -0.00000660 0.00045329 -S 3.10096554 3.73246740 2.31244465 -0.00012680 -0.00000048 -0.00010596 -S 1.24253758 1.22556379 0.45481576 -0.00047314 0.00000219 -0.00026366 -4 -Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.71620875 stress="-1.2583034026132258 -4.3627936578613696e-05 0.025438366726166124 -4.3627936578613696e-05 -0.7815812391674615 -0.008411391381601168 0.025438366726166124 -0.008411391381601168 -0.08559322512241217" free_energy=-6.73642597 pbc="T T T" -Li 2.41452651 1.54258451 1.31261879 -1.55434256 -0.48718489 -3.92656346 -S 0.47817544 1.51118914 1.72379095 3.24210617 -0.51722318 -1.28166008 -S 0.33666632 3.35962044 1.92603162 3.28691950 0.73748775 -3.97453090 -Sc 2.22891701 3.34337560 2.22891725 -4.97468311 0.26692032 9.18275443 -4 -Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.13948176 stress="-1.301141803204622 3.49337265775686e-07 -6.761426836069334e-08 3.49337265775686e-07 -0.16066283858983646 -7.333773222912828e-09 -6.761426836069334e-08 -7.333773222912828e-09 -0.16066174489643384" free_energy=-10.2093142 pbc="T T T" -Li 2.29325507 1.51038989 0.86890743 0.00183957 -0.00184819 0.00266908 -S 0.43590592 1.51091595 0.86866887 -0.00162944 0.00194680 -0.00130675 -S 0.43583537 3.36773358 2.72689959 0.00212153 0.00141076 -0.00034205 -Sc 2.29328887 3.36773031 2.72688272 -0.00233166 -0.00150937 -0.00102028 -4 -Lattice="3.71486168 -1.6e-07 -1.6e-07 0.0 3.71486168 -1.6e-07 0.0 0.0 3.71486168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.13948176 stress="-1.301141803204622 3.49337265775686e-07 -6.761426836069334e-08 3.49337265775686e-07 -0.16066283858983646 -7.333773222912828e-09 -6.761426836069334e-08 -7.333773222912828e-09 -0.16066174489643384" free_energy=-10.2093142 pbc="T T T" -Li 2.29325507 1.51038989 0.86890743 0.00183957 -0.00184819 0.00266908 -S 0.43590592 1.51091595 0.86866887 -0.00162944 0.00194680 -0.00130675 -S 0.43583537 3.36773358 2.72689959 0.00212153 0.00141076 -0.00034205 -Sc 2.29328887 3.36773031 2.72688272 -0.00233166 -0.00150937 -0.00102028 -4 -Lattice="3.03913457 -1.3e-07 -1.3e-07 0.0 3.85408583 -1.7e-07 0.0 0.0 4.10057805" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.73136219 stress="-1.2602403622091352 0.7795009677187771 -0.0727884241886948 0.7795009677187771 -1.7337070197685414 -0.0494328176568035 -0.0727884241886948 -0.0494328176568035 -0.3253993433818055" free_energy=1.71204778 pbc="T T T" -Li 0.44521981 2.14973645 3.34233701 1.59209457 1.79939677 5.17232462 -S 1.29860059 0.87473144 2.01429209 6.06613114 -6.45139833 6.30536894 -S 2.35264352 3.45638188 1.85487802 -3.12040701 10.80533382 1.41541129 -Sc 0.00000000 1.92704291 1.64023130 -4.53781871 -6.15333226 -12.89310486 -4 -Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.7066976 stress="-0.3765819121481966 -0.02618091769998196 -0.16842760931392067 -0.02618091769998196 -0.8268240512575579 -0.023529153415792998 -0.16842760931392067 -0.023529153415792998 -0.25766758744979434" free_energy=-13.72115707 pbc="T T T" -Li 1.23497146 0.60839574 3.61983485 0.53561629 0.60558968 -0.58819641 -S 2.58028488 2.96517008 1.79332022 -2.06645768 12.16606821 -7.81408258 -S 2.53031384 1.29490849 1.80416826 -2.68812542 -11.58334274 0.82345903 -Sc 0.36371884 2.66735939 2.26413515 4.21896682 -1.18831514 7.57881996 -4 -Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.04479252 stress="-0.1575356966661837 0.033472048426984514 0.0497259343980561 0.033472048426984514 -0.36572693409882523 0.0838703325747593 0.0497259343980561 0.0838703325747593 -0.3367106239826615" free_energy=-20.05029753 pbc="T T T" -Li 0.83796205 0.80006384 1.95098772 0.00781186 0.00115240 0.00469381 -S 2.02402209 0.87218932 0.23685592 -0.00328156 -0.00079149 0.00158951 -S 3.11166807 3.10796058 3.12270796 -0.00080574 -0.00050422 -0.00203348 -Sc 0.73563678 2.75561990 4.17090686 -0.00372456 0.00014332 -0.00424984 -4 -Lattice="3.6371884 0.71967009 0.9200886 0.0 3.7077034 0.9200886 0.0 0.0 3.82016067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.04479252 stress="-0.1575356966661837 0.033472048426984514 0.0497259343980561 0.033472048426984514 -0.36572693409882523 0.0838703325747593 0.0497259343980561 0.0838703325747593 -0.3367106239826615" free_energy=-20.05029753 pbc="T T T" -Li 0.83796205 0.80006384 1.95098772 0.00781186 0.00115240 0.00469381 -S 2.02402209 0.87218932 0.23685592 -0.00328156 -0.00079149 0.00158951 -S 3.11166807 3.10796058 3.12270796 -0.00080574 -0.00050422 -0.00203348 -Sc 0.73563678 2.75561990 4.17090686 -0.00372456 0.00014332 -0.00424984 -4 -Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.64601251 stress="-0.5930903423653304 -0.15683697639061195 -0.0857045676034371 -0.15683697639061195 -1.073846518376309 -0.19621083153930394 -0.0857045676034371 -0.19621083153930394 -0.3511139768842145" free_energy=-9.65979952 pbc="T T T" -Li 0.04362432 1.20185382 2.76448979 -1.37063228 3.57704252 4.62029552 -S 2.43351790 2.87672572 2.38516936 8.24235766 7.47942015 17.16649471 -S 0.54475223 3.21529714 1.64526196 -6.29110458 -5.93885876 -4.89760665 -Sc 2.01029855 1.33094674 1.56900833 -0.58062080 -5.11760391 -16.88918358 -4 -Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68349599 stress="-0.1866721851056984 -1.1700077105506594e-05 5.763785265689979e-05 -1.1700077105506594e-05 -0.04310161204669103 2.047146336689324e-06 5.763785265689979e-05 2.047146336689324e-06 -0.18467961754569626" free_energy=-21.73064158 pbc="T T T" -Li 0.24081033 1.32338099 3.07295495 0.00421356 0.00129263 -0.00099401 -S 2.29442381 2.98840772 3.07159127 -0.00966240 -0.00222643 -0.00066477 -S 0.25716909 2.98852590 1.10570516 -0.00101692 -0.00082134 0.00630411 -Sc 2.23978981 1.32450885 1.11367810 0.00646575 0.00175513 -0.00464533 -4 -Lattice="4.0205971 -1.8e-07 -1.8e-07 0.0 3.32736667 -1.5e-07 0.0 0.0 3.92252052" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68349599 stress="-0.1866721851056984 -1.1700077105506594e-05 5.763785265689979e-05 -1.1700077105506594e-05 -0.04310161204669103 2.047146336689324e-06 5.763785265689979e-05 2.047146336689324e-06 -0.18467961754569626" free_energy=-21.73064158 pbc="T T T" -Li 0.24081033 1.32338099 3.07295495 0.00421356 0.00129263 -0.00099401 -S 2.29442381 2.98840772 3.07159127 -0.00966240 -0.00222643 -0.00066477 -S 0.25716909 2.98852590 1.10570516 -0.00101692 -0.00082134 0.00630411 -Sc 2.23978981 1.32450885 1.11367810 0.00646575 0.00175513 -0.00464533 -4 -Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.21724814 stress="-0.3308832154068591 0.2718519947460714 -0.03335455555038393 0.2718519947460714 -0.4424497330862563 -0.0028046514732915522 -0.03335455555038393 -0.0028046514732915522 -0.12206908073739384" free_energy=-14.24324263 pbc="T T T" -Li 1.00091810 2.16392608 3.98062498 0.32380025 2.29372057 1.17558511 -S 1.30390194 4.68042912 1.98579450 -5.34658214 10.31298459 0.14957659 -S 2.21889319 3.27308662 1.97344077 5.86290426 -11.74009263 -1.13062683 -Sc 0.00000000 1.49244772 2.26810819 -0.84012236 -0.86661253 -0.19453486 -4 -Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.43475352 stress="-0.33679918843813905 0.04205476482758573 -0.08238532778245868 0.04205476482758573 -0.2616076251447946 -0.05094832358697217 -0.08238532778245868 -0.05094832358697217 -0.19853883023281726" free_energy=-17.46033669 pbc="T T T" -Li 0.91965302 1.97335772 4.03881522 0.00384828 -0.00474774 -0.00248683 -S 1.63554024 5.08364481 2.22897451 0.00205287 0.00740332 -0.00300961 -S 2.01588404 2.95298445 1.65771226 -0.00472041 -0.00185840 -0.00063768 -Sc -0.04736405 1.59990256 2.28246642 -0.00118074 -0.00079718 0.00613412 -4 -Lattice="2.91422267 -9e-08 1.1619901 0.0 4.97482572 -2.2e-07 0.0 0.0 3.78018023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.43475352 stress="-0.33679918843813905 0.04205476482758573 -0.08238532778245868 0.04205476482758573 -0.2616076251447946 -0.05094832358697217 -0.08238532778245868 -0.05094832358697217 -0.19853883023281726" free_energy=-17.46033669 pbc="T T T" -Li 0.91965302 1.97335772 4.03881522 0.00384828 -0.00474774 -0.00248683 -S 1.63554024 5.08364481 2.22897451 0.00205287 0.00740332 -0.00300961 -S 2.01588404 2.95298445 1.65771226 -0.00472041 -0.00185840 -0.00063768 -Sc -0.04736405 1.59990256 2.28246642 -0.00118074 -0.00079718 0.00613412 -4 -Lattice="4.23863594 -2.44717793 -2.1e-07 0.0 4.89435537 -2.1e-07 0.0 0.0 4.21759015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.42529375 stress="-0.015657551311336674 -0.022769977564510973 0.0005915550181519664 -0.022769977564510973 -0.03339149424942102 0.004481147013876087 0.0005915550181519664 0.004481147013876087 -0.11344076242308879" free_energy=-16.44849916 pbc="T T T" -Na 2.06998033 3.17479206 1.36788549 -0.18220882 -0.07452537 5.61551681 -S 2.54318156 -0.48943568 3.79583097 1.36919589 2.80958999 -1.79710705 -S 1.27159078 2.20245984 3.79583095 -1.49171866 -2.00912373 -2.15245768 -Sc 0.00000000 0.00000000 0.00000000 0.30473160 -0.72594089 -1.66595209 -4 -Lattice="4.23863594 -2.44717793 -2.1e-07 0.0 4.89435537 -2.1e-07 0.0 0.0 4.21759015" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.28382893 stress="0.012641211591195876 0.016687539009681698 4.5405044022971684e-06 0.016687539009681698 0.03186326602026523 7.764387420525767e-06 4.5405044022971684e-06 7.764387420525767e-06 -0.052186250731989216" free_energy=-18.31794082 pbc="T T T" -Na 2.02420739 3.34937901 1.71267437 -0.00901729 0.00430440 0.00009403 -S 2.74317452 -0.20329913 3.82153348 0.00832394 -0.00304491 -0.00017755 -S 1.22202663 2.05569810 3.82140735 0.00736419 -0.00084693 0.00025639 -Sc -0.10465586 -0.31396176 -0.39606780 -0.00667084 -0.00041255 -0.00017288 -4 -Lattice="4.16165096 -2.40267802 -6.66e-06 -0.06852719 4.68654542 0.00032706 0.00019172 0.0003183 4.94253439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.82421525 stress="1.571301794893848e-05 -2.3725536564763734e-06 1.9302740783071597e-06 -2.3725536564763734e-06 7.159067140970231e-06 3.151125746348177e-06 1.9302740783071597e-06 3.151125746348177e-06 9.666399945510927e-06" free_energy=-18.84949652 pbc="T T T" -Na 1.90121412 3.19246320 2.00737462 0.00039008 -0.00004974 -0.00000344 -S 2.65767759 -0.30326784 4.47834065 -0.00045721 -0.00034862 -0.00032575 -S 1.21420683 2.00210620 4.47861566 0.00025222 0.00025532 0.00032129 -Sc 3.98248819 1.99136860 4.47863623 -0.00018509 0.00014304 0.00000789 -4 -Lattice="3.13311527 -1.4e-07 -1.4e-07 0.0 3.13311527 -1.4e-07 0.0 0.0 5.45075044" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.79635233 stress="-2.1975437842501817 0.38494089075026405 0.012997180747527233 0.38494089075026405 -2.2952556881923516 0.07770200023130934 0.012997180747527233 0.07770200023130934 -0.17747474948674524" free_energy=18.78784829 pbc="T T T" -Li 2.87019066 1.94105677 1.98031749 0.60211322 1.25419693 -6.23354785 -S 1.17237946 3.03543772 3.06525189 0.10507267 14.59620569 -13.47219132 -S 1.39431177 1.59974832 3.23807033 -1.20309052 -14.90607091 8.25656542 -Sc 2.81980374 0.62662318 3.27045044 0.49590464 -0.94433171 11.44917374 -16 -Lattice="4.64840121 -2.68375605 -2.3e-07 0.0 5.36751155 -2.3e-07 0.0 0.0 14.4560243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.69652337 stress="-0.018386342802387746 -0.011076621784144312 -0.020995590906328125 -0.011076621784144312 -0.03283490253011686 -0.010360482492692731 -0.020995590906328125 -0.010360482492692731 -0.055377111504534574" free_energy=-74.81673715 pbc="T T T" -Sc 2.06057801 3.87429325 11.44588825 1.05995655 1.81962157 -2.32885719 -Sc 3.48630091 2.01281662 9.63734924 0.54792865 -0.26690767 -0.79726128 -Sc 2.71156736 -1.11823174 6.02334335 -0.48250438 0.30424636 -1.31276973 -Sc 3.09893416 1.34187768 2.40933714 -0.15638282 -0.08121301 -1.69755952 -S 3.09893416 -1.34187810 1.20466847 0.10592679 0.32999697 0.00094026 -S 3.09893416 1.34187768 -0.00000029 1.24698151 -0.07021676 0.16993205 -S 3.09893416 -0.89458543 13.25135546 2.29700529 1.59456878 3.34156417 -S 1.54946705 2.68375571 13.25135543 -2.62513865 -1.49746800 0.55161234 -S 1.16210030 2.90740204 9.63734937 -1.27542184 -1.08538075 -2.35366093 -S 0.38736675 2.90740206 6.02334335 -0.02611297 0.45582902 1.31594459 -S 2.32420061 3.13104825 3.61400577 -1.04165714 0.19812424 1.34848985 -S 3.87366766 -0.44729287 3.61400581 0.97701744 -0.59913735 1.47438511 -Li 2.71156736 1.56552403 7.22801188 -0.78413550 -0.10700430 -0.70151083 -Li 4.26103446 1.11823133 12.04668650 -1.03683473 -0.47984972 1.24507590 -Li 0.00000000 0.00000000 6.02334351 0.96657749 -0.49050284 -0.23329983 -Li 0.77473355 -0.44729268 -0.00000004 0.22679431 -0.02470654 -0.02302498 -16 -Lattice="4.64840121 -2.68375605 -2.3e-07 0.0 5.36751155 -2.3e-07 0.0 0.0 14.4560243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.69652337 stress="-0.018386342802387746 -0.011076621784144312 -0.020995590906328125 -0.011076621784144312 -0.03283490253011686 -0.010360482492692731 -0.020995590906328125 -0.010360482492692731 -0.055377111504534574" free_energy=-74.81673715 pbc="T T T" -Sc 2.06057801 3.87429325 11.44588825 1.05995655 1.81962157 -2.32885719 -Sc 3.48630091 2.01281662 9.63734924 0.54792865 -0.26690767 -0.79726128 -Sc 2.71156736 -1.11823174 6.02334335 -0.48250438 0.30424636 -1.31276973 -Sc 3.09893416 1.34187768 2.40933714 -0.15638282 -0.08121301 -1.69755952 -S 3.09893416 -1.34187810 1.20466847 0.10592679 0.32999697 0.00094026 -S 3.09893416 1.34187768 -0.00000029 1.24698151 -0.07021676 0.16993205 -S 3.09893416 -0.89458543 13.25135546 2.29700529 1.59456878 3.34156417 -S 1.54946705 2.68375571 13.25135543 -2.62513865 -1.49746800 0.55161234 -S 1.16210030 2.90740204 9.63734937 -1.27542184 -1.08538075 -2.35366093 -S 0.38736675 2.90740206 6.02334335 -0.02611297 0.45582902 1.31594459 -S 2.32420061 3.13104825 3.61400577 -1.04165714 0.19812424 1.34848985 -S 3.87366766 -0.44729287 3.61400581 0.97701744 -0.59913735 1.47438511 -Li 2.71156736 1.56552403 7.22801188 -0.78413550 -0.10700430 -0.70151083 -Li 4.26103446 1.11823133 12.04668650 -1.03683473 -0.47984972 1.24507590 -Li 0.00000000 0.00000000 6.02334351 0.96657749 -0.49050284 -0.23329983 -Li 0.77473355 -0.44729268 -0.00000004 0.22679431 -0.02470654 -0.02302498 -4 -Lattice="4.533636 0.06686968 0.06787824 0.0 4.53412913 0.06787824 0.0 0.0 4.53463719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.67958826 stress="0.030554280379872588 0.03420565341456267 0.013280259332067767 0.03420565341456267 -0.09331071080375111 -0.04669169292499515 0.013280259332067767 -0.04669169292499515 0.052489471246939326" free_energy=-17.67958996 pbc="T T T" -Na 4.28390950 4.06214922 0.20692004 -0.06865437 4.16224887 1.86715251 -S 1.91426320 0.03393911 2.19944034 1.89239621 0.47706975 -1.89019451 -S 0.45336360 2.27375153 3.66843670 0.40978783 -4.42422320 -0.20893792 -Sc 2.75371731 1.82043946 0.45346372 -2.23352967 -0.21509542 0.23197992 -4 -Lattice="4.533636 0.06686968 0.06787824 0.0 4.53412913 0.06787824 0.0 0.0 4.53463719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.71449526 stress="-0.01669950382039678 0.003691937020680311 0.00034830061976647713 0.003691937020680311 -0.017034961505287747 0.0002797405006298292 0.00034830061976647713 0.0002797405006298292 0.0043745450464134005" free_energy=-20.71449534 pbc="T T T" -Na 4.62235676 4.34593225 0.56415831 -0.00427478 -0.00273771 0.00383933 -S 2.33968255 -0.23265646 1.61725656 -0.00193145 0.00598175 -0.00742097 -S 0.09510671 2.02769907 3.84750896 0.00044890 -0.00396825 0.00292491 -Sc 2.34810759 2.04930447 0.49933695 0.00575733 0.00072421 0.00065673 -4 -Lattice="4.65792839 0.0343729 0.03447256 -0.03434763 4.65845718 0.03257489 -0.02361732 -0.02522777 3.95275683" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89790743 stress="4.1795997476584825e-05 2.873871669467317e-06 1.509160081734729e-05 2.873871669467317e-06 2.4128207526020094e-05 3.953421812407463e-06 1.509160081734729e-05 3.953421812407463e-06 3.448532407894689e-05" free_energy=-20.89792447 pbc="T T T" -Na 0.05259277 4.39533395 0.40859287 0.00034609 -0.00019586 -0.00052755 -S 2.37377814 4.40525161 1.52826003 -0.00027482 0.00001447 0.00033293 -S 0.05323293 2.04847993 3.24326816 -0.00014642 0.00014312 -0.00017330 -Sc 2.39759178 2.08379457 0.41008612 0.00007516 0.00003826 0.00036791 -4 -Lattice="3.46363274 -1.99972956 -1.7e-07 0.0 3.99945872 -1.7e-07 0.0 0.0 5.24724682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.1825071 stress="-0.6022886455353276 -0.028910616300761843 0.10613562654852092 -0.028910616300761843 -0.8022356149837037 0.36921637004953106 0.10613562654852092 0.36921637004953106 -0.43436655501345833" free_energy=-2.19556024 pbc="T T T" -Sc 3.25386479 1.00528202 2.07867944 6.90325764 28.70413209 -29.09615702 -Li 1.94979151 2.68840552 3.03763240 -5.11233931 -0.90735915 1.29699481 -S 1.23138978 1.12341063 2.66968450 1.82612597 -7.92450508 -2.59177321 -S 3.11726947 -0.19997276 3.14834850 -3.61704430 -19.87226786 30.39093542 -4 -Lattice="6.00122059 -3.06511819 0.4595896 0.0 2.90619154 0.72754523 0.0 0.0 3.96663818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.69937079 stress="-0.06302711229775548 -0.03347648479804856 -0.048160232322870755 -0.03347648479804856 -0.14925026002476544 -0.05059690161969939 -0.048160232322870755 -0.05059690161969939 -0.16087552215142148" free_energy=-15.7207784 pbc="T T T" -Sc 1.73084852 0.07219134 3.09591439 0.51633497 0.17510664 0.68125209 -Li 3.85449757 0.36687476 1.86580582 -2.04857567 -0.91504863 -4.61512818 -S 4.65443303 -1.43054869 2.33184941 1.63079402 0.87081375 2.55732637 -S 5.40109853 -0.43820432 4.37329670 -0.09855332 -0.13087177 1.37654972 -4 -Lattice="6.00122059 -3.06511819 0.4595896 0.0 2.90619154 0.72754523 0.0 0.0 3.96663818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1432493 stress="-0.03196423877688879 0.002723889097708147 0.012515760085169258 0.002723889097708147 -0.17363959869236412 -0.0428418681554138 0.012515760085169258 -0.0428418681554138 -0.10107144526247229" free_energy=-18.19012773 pbc="T T T" -Sc 1.33636806 -0.34247306 2.07308466 -0.00581066 -0.00139482 -0.00177854 -Li 3.52533734 1.63751018 0.87136098 -0.00423733 0.00856507 -0.00239304 -S 5.46231380 -2.03885510 3.14690471 0.00270848 -0.00119970 0.00289067 -S 5.31685838 -0.68586889 5.57551592 0.00733952 -0.00597054 0.00128091 -4 -Lattice="5.70343049 -3.38669513 0.18023146 0.04911714 3.37208002 1.05877541 -0.07598893 0.26848996 4.60117731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.64693579 stress="6.829315730831566e-06 -8.71898255076573e-06 1.9381633458422767e-06 -8.71898255076573e-06 -2.954162442862679e-06 -1.7229124206179406e-06 1.9381633458422767e-06 -1.7229124206179406e-06 -2.049755287503943e-06" free_energy=-19.70206548 pbc="T T T" -Sc 1.11128455 -0.18418041 2.18922049 0.00020753 -0.00031057 -0.00014347 -Li 3.41154020 -1.00490504 4.67656953 -0.00033644 -0.00060188 0.00059607 -S 5.14673010 -2.05580683 3.41478722 -0.00020737 0.00075068 -0.00006747 -S 5.08783069 -0.74606978 1.75902716 0.00033628 0.00016177 -0.00038512 -4 -Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.57460174 stress="-0.8087881452127104 0.029855016362750314 0.002846101060770141 0.029855016362750314 -0.45166935210218245 -0.10993319487588919 0.002846101060770141 -0.10993319487588919 -0.21201644744409445" free_energy=-6.59724263 pbc="T T T" -Sc 3.00912057 0.54649559 2.57829785 2.02278928 -12.28497851 -13.23443863 -Li 1.82992596 2.92846632 2.54162326 -1.74314334 2.96711941 -5.80835215 -S 0.23230726 2.48726448 3.47306905 -0.83262426 11.72934295 6.36626356 -S 1.52344320 1.30789755 3.42742619 0.55297832 -2.41148384 12.67652722 -4 -Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82783332 stress="-0.10162630620505433 -4.375010787824373e-06 3.4680521035349767e-05 -4.375010787824373e-06 -0.0697382587596425 0.00023228520824013262 3.4680521035349767e-05 0.00023228520824013262 0.02522959838835766" free_energy=-17.91057272 pbc="T T T" -Sc 3.17173357 0.44906389 1.87100798 0.00296735 -0.00094277 -0.00051575 -Li 1.64882303 2.65446773 2.39140639 -0.00219006 -0.00877473 -0.00123981 -S 0.12506804 3.20352578 3.89899612 0.00137889 0.00226376 0.00110217 -S 1.64917235 0.96306649 3.85900580 -0.00215618 0.00745374 0.00065339 -4 -Lattice="3.04688639 -1.3e-07 -1.3e-07 0.0 4.35965829 -1.9e-07 0.0 0.0 5.7123768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82783332 stress="-0.10162630620505433 -4.375010787824373e-06 3.4680521035349767e-05 -4.375010787824373e-06 -0.0697382587596425 0.00023228520824013262 3.4680521035349767e-05 0.00023228520824013262 0.02522959838835766" free_energy=-17.91057272 pbc="T T T" -Sc 3.17173357 0.44906389 1.87100798 0.00296735 -0.00094277 -0.00051575 -Li 1.64882303 2.65446773 2.39140639 -0.00219006 -0.00877473 -0.00123981 -S 0.12506804 3.20352578 3.89899612 0.00137889 0.00226376 0.00110217 -S 1.64917235 0.96306649 3.85900580 -0.00215618 0.00745374 0.00065339 -4 -Lattice="2.68400463 -0.96957928 0.65281536 0.0 4.56183894 1.87918723 0.0 0.0 5.91750137" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.09846497 stress="-0.0982794645457855 0.003979482453573948 -0.03862468858090081 0.003979482453573948 -0.10258621046906242 -0.03223617581825096 -0.03862468858090081 -0.03223617581825096 0.009360012732249201" free_energy=-17.13689118 pbc="T T T" -Sc 2.54690575 1.67709340 6.70875035 0.09341722 -0.08815284 -0.85016683 -Li 1.01805732 3.38710889 2.60239166 1.40422953 2.95718815 0.17792747 -S 0.11051397 0.56110726 2.38221409 -0.79107846 -3.43166721 -1.13384628 -S 1.87880324 1.59107328 3.19980876 -0.70656829 0.56263190 1.80608564 -4 -Lattice="2.68400463 -0.96957928 0.65281536 0.0 4.56183894 1.87918723 0.0 0.0 5.91750137" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42739743 stress="-0.04943536622101733 0.011614071712461227 -0.04460160924350445 0.011614071712461227 -0.05008797777234424 -0.04827092340879576 -0.04460160924350445 -0.04827092340879576 0.04226064770948379" free_energy=-18.49972521 pbc="T T T" -Sc 0.13583385 2.38373247 6.23232643 0.00214890 -0.00282667 -0.00259408 -Li 1.20318527 3.75103074 2.51254841 0.00411413 0.00047123 -0.00371512 -S 2.36685067 -0.70092889 2.64571260 -0.00083745 -0.00372207 0.00359720 -S 1.84841049 1.78254851 3.50257743 -0.00542558 0.00607750 0.00271200 -4 -Lattice="3.2286769 -1.13908304 0.55721056 0.02787981 5.98819953 2.2958901 0.81171232 1.31348524 4.2922672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.6221649 stress="1.628296135476851e-05 2.1603860367602238e-06 -1.613652930916616e-05 2.1603860367602238e-06 2.2212532337558375e-06 -2.7284132992886075e-06 -1.613652930916616e-05 -2.7284132992886075e-06 -2.0048657297196786e-05" free_energy=-23.62395137 pbc="T T T" -Sc 0.90093889 4.26413717 4.85666116 -0.00051494 -0.00011771 -0.00034210 -Li 1.50021051 5.32133785 2.26449641 -0.00064587 0.00031109 -0.00027930 -S 3.03894224 -0.46245639 2.32201419 0.00053026 -0.00033492 0.00044377 -S 2.63416207 2.78893522 3.41870627 0.00063055 0.00014154 0.00017763 -4 -Lattice="4.5104031 -2e-07 -2e-07 0.0 4.5104031 -2e-07 0.0 0.0 4.5104031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.60431578 stress="-0.05174488580329183 -0.029803998666611927 0.001841927919611296 -0.029803998666611927 0.044704760030911075 -0.016827521541625035 0.001841927919611296 -0.016827521541625035 -0.061583087962383036" free_energy=-16.61221168 pbc="T T T" -Sc 3.74562204 1.29000011 1.16802233 -3.18595591 -3.20779334 -0.84702055 -S 2.25520123 3.60832229 4.05936280 1.03796561 0.96273690 0.62381439 -S 0.00000000 3.15728217 1.80416110 1.21555517 2.23862529 0.67492878 -Na 0.90208039 1.35312075 3.60832247 0.93243512 0.00643115 -0.45172262 -4 -Lattice="4.5104031 -2e-07 -2e-07 0.0 4.5104031 -2e-07 0.0 0.0 4.5104031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44529534 stress="-0.03194966646963071 -0.0002517356543366683 0.0031067229576191304 -0.0002517356543366683 0.15471418447376212 0.00015189502632892248 0.0031067229576191304 0.00015189502632892248 -0.03201686937884945" free_energy=-17.53492748 pbc="T T T" -Sc 3.20967163 1.22106304 1.17504912 0.00263908 -0.00321745 -0.00104966 -S 2.61608296 3.47500446 4.17632282 0.00070294 -0.00036305 -0.00090139 -S 0.21085913 3.47646674 1.76996681 -0.00110732 0.00921346 -0.00101534 -Na 0.86628994 1.23619108 3.51852996 -0.00223471 -0.00563296 0.00296640 -4 -Lattice="5.1955064 -0.00183017 -0.14220276 0.00011517 3.45821909 -0.00131858 -0.14238722 -0.00011499 5.19546403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73466964 stress="7.215565281577726e-06 -8.013991611978963e-06 7.852380216182468e-07 -8.013991611978963e-06 1.3119433729787204e-05 3.8248966564872745e-06 7.852380216182468e-07 3.8248966564872745e-06 1.667783667112664e-05" free_energy=-20.73468791 pbc="T T T" -Sc 3.70990720 0.93754346 1.20328581 -0.00008973 0.00004827 0.00014612 -S 2.96684990 2.66580436 4.70773199 0.00062791 0.00029623 -0.00038456 -S 0.20483544 2.66877140 1.94548919 0.00030902 -0.00028003 -0.00028788 -Na 0.73417518 0.93867260 4.17901174 -0.00084720 -0.00006447 0.00052632 -4 -Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.78419662 stress="-0.20672398244372134 -0.02211225607093817 0.037984491210221516 -0.02211225607093817 -0.49829835746907936 0.09174813403318886 0.037984491210221516 0.09174813403318886 -0.15479264028716502" free_energy=-13.80427902 pbc="T T T" -Sc 2.85470932 2.66381133 3.07999505 -4.67246385 -5.59769609 9.37446087 -Li 0.68361924 0.84402702 2.28036640 1.53551353 0.15230742 2.15348572 -S 4.95501706 2.38332525 2.03993745 4.87969322 -0.34596656 -2.15082274 -S 3.49624274 0.93381485 1.89238939 -1.74274289 5.79135524 -9.37712385 -4 -Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.39860474 stress="-0.06065282190391578 -8.971552083204635e-05 -0.014941438109393239 -8.971552083204635e-05 -0.039503525671468843 -6.799150517226172e-05 -0.014941438109393239 -6.799150517226172e-05 0.12807594005930462" free_energy=-19.50058227 pbc="T T T" -Sc 3.33564813 2.48448259 3.79440437 0.00018812 -0.00097052 0.00642407 -Li 0.80266586 0.92667277 2.48965365 0.00205044 0.00479074 0.00601619 -S 5.07769098 2.48501863 1.59257283 0.00047399 -0.00362216 -0.00904173 -S 2.77358335 0.92880450 1.41605738 -0.00271255 -0.00019806 -0.00339854 -4 -Lattice="4.99463249 -1.9e-07 0.66440847 0.0 3.11271568 -1.4e-07 0.0 0.0 4.75767802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.39860474 stress="-0.06065282190391578 -8.971552083204635e-05 -0.014941438109393239 -8.971552083204635e-05 -0.039503525671468843 -6.799150517226172e-05 -0.014941438109393239 -6.799150517226172e-05 0.12807594005930462" free_energy=-19.50058227 pbc="T T T" -Sc 3.33564813 2.48448259 3.79440437 0.00018812 -0.00097052 0.00642407 -Li 0.80266586 0.92667277 2.48965365 0.00205044 0.00479074 0.00601619 -S 5.07769098 2.48501863 1.59257283 0.00047399 -0.00362216 -0.00904173 -S 2.77358335 0.92880450 1.41605738 -0.00271255 -0.00019806 -0.00339854 -4 -Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.93801945 stress="-0.11280728454878726 -0.002777384117475196 -0.04981142555316458 -0.002777384117475196 -0.17181478897285882 0.002187744537334345 -0.04981142555316458 0.002187744537334345 -0.03427977180354572" free_energy=-20.93962757 pbc="T T T" -Sc 2.08228826 0.69159011 0.30121352 0.96387823 -0.85296398 0.78535638 -Li 1.44162814 2.80428861 2.49262766 0.22752821 -0.67875699 0.52091404 -S 0.81392118 0.26508130 2.37299443 -0.33631129 -0.15920817 1.29328415 -S 3.27312231 2.25694235 1.59762702 -0.85509516 1.69092914 -2.59955457 -4 -Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56376223 stress="-0.1848291017891253 -0.00017163900435813927 1.010313082206723e-07 -0.00017163900435813927 -0.28059211655798993 0.00021294463142873993 1.010313082206723e-07 0.00021294463142873993 -0.02495982461660946" free_energy=-18.63567709 pbc="T T T" -Sc 1.44889633 1.24068482 0.19331005 -0.00051594 -0.00039923 -0.00151694 -Li 1.44738403 2.70744173 2.19131505 0.00056458 0.00184573 0.00211438 -S 1.44868001 0.06396579 2.18970928 -0.00069820 0.00105064 -0.00086930 -S 3.26599949 2.00581009 2.19012829 0.00064955 -0.00249713 0.00027186 -4 -Lattice="3.63680257 -1.6e-07 -1.6e-07 0.0 4.51388445 -2e-07 0.0 0.0 3.99406695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56376223 stress="-0.1848291017891253 -0.00017163900435813927 1.010313082206723e-07 -0.00017163900435813927 -0.28059211655798993 0.00021294463142873993 1.010313082206723e-07 0.00021294463142873993 -0.02495982461660946" free_energy=-18.63567709 pbc="T T T" -Sc 1.44889633 1.24068482 0.19331005 -0.00051594 -0.00039923 -0.00151694 -Li 1.44738403 2.70744173 2.19131505 0.00056458 0.00184573 0.00211438 -S 1.44868001 0.06396579 2.18970928 -0.00069820 0.00105064 -0.00086930 -S 3.26599949 2.00581009 2.19012829 0.00064955 -0.00249713 0.00027186 -4 -Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.41004966 stress="-1.033733064880833 -0.2664488539015386 0.04420826337775007 -0.2664488539015386 -1.2499341803777244 -0.08769897898013318 0.04420826337775007 -0.08769897898013318 -0.13649364568857902" free_energy=-6.43202717 pbc="T T T" -Li 1.59358847 3.49394724 2.87310742 -3.39094621 2.79066944 5.57250700 -S 3.20012938 0.98056406 1.82301311 5.64252565 6.97963567 4.11236122 -S 2.88972039 3.10573374 1.69530681 8.00292548 -7.27704513 -3.57286051 -Sc 1.43204348 1.86494489 1.59110601 -10.25450492 -2.49325999 -6.11200770 -4 -Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.15234326 stress="-0.9484874480450289 -4.743535700954849e-05 1.0262289304777254e-07 -4.743535700954849e-05 -1.025288248813523 6.74020570504133e-07 1.0262289304777254e-07 6.74020570504133e-07 -0.04281492498982295" free_energy=-10.21677641 pbc="T T T" -Li 1.38468519 3.75992594 3.48722063 0.00136880 0.00042597 0.00029947 -S 3.17363740 0.90775591 1.49842258 -0.00062692 -0.00171203 -0.00042517 -S 3.17359193 2.88243295 1.49843344 0.00022107 0.00129403 -0.00006880 -Sc 1.38356719 1.89507513 1.49845671 -0.00096295 -0.00000796 0.00019450 -4 -Lattice="3.58010869 -1.6e-07 -1.6e-07 0.0 3.72988969 -1.6e-07 0.0 0.0 3.97776468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.15234326 stress="-0.9484874480450289 -4.743535700954849e-05 1.0262289304777254e-07 -4.743535700954849e-05 -1.025288248813523 6.74020570504133e-07 1.0262289304777254e-07 6.74020570504133e-07 -0.04281492498982295" free_energy=-10.21677641 pbc="T T T" -Li 1.38468519 3.75992594 3.48722063 0.00136880 0.00042597 0.00029947 -S 3.17363740 0.90775591 1.49842258 -0.00062692 -0.00171203 -0.00042517 -S 3.17359193 2.88243295 1.49843344 0.00022107 0.00129403 -0.00006880 -Sc 1.38356719 1.89507513 1.49845671 -0.00096295 -0.00000796 0.00019450 +Lattice="7.37976862 1.83587237 -2.34748254 0.0 4.32223594 0.97245275 0.0 0.0 4.41128764" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.034854888916016 pbc="T T T" +Li 4.83815107 2.68448157 2.08513112 6.21571732 7.63237572 -8.81874180 +Li 6.72667312 4.74163953 2.55283150 -0.15422770 -1.45881987 -3.14115763 +Li 2.46598002 1.21874948 2.11362770 -17.28092766 -6.51597834 -8.06519699 +S 0.00000000 0.00000000 1.76451506 -6.32340193 11.86921787 14.13856506 +S 2.21393059 3.57632687 1.82609044 15.23548603 8.22185802 -6.60041285 +S 4.42786117 4.99153577 2.28369698 -7.43550491 -1.72512805 -23.01528358 +S 0.00000000 2.16111797 2.69187019 -9.49303150 -13.50735188 10.25289536 +S 6.64179176 2.51673232 2.30722485 0.96206254 5.26713943 -3.87984276 +S 0.73797686 3.20915239 1.79772272 -3.69147706 -7.09814167 -18.06562996 +Sc 3.68988431 3.51127775 2.63947046 0.50609767 5.21219587 11.19190884 +Sc 5.16583803 1.28511066 2.52549530 36.19367218 -10.82330799 21.81398010 +Sc 3.68988431 1.78238337 2.69161813 -14.73446369 2.92594385 14.18892384 12 -Lattice="5.14303126 0.90430787 -2.15866905 0.0 4.52879631 -0.55672297 0.0 0.0 6.14085302" Properties=species:S:1:pos:R:3:forces:R:3 energy=52.3925215 stress="-1.4212411005304817 0.027116729251926434 0.016170643519353992 0.027116729251926434 -1.7794395356277566 0.14436534978553597 0.016170643519353992 0.14436534978553597 -0.9526227311991995" free_energy=52.35835961 pbc="T T T" -Li 0.70434127 3.84770643 -0.04337637 1.54048908 0.16494963 0.75302960 -Li 2.25890815 2.22843115 2.31621162 -9.75364696 -0.55496433 -11.03690451 -Li 1.02443397 0.21817541 3.22736610 3.25501270 -5.75563460 0.08366402 -S 3.60012188 4.70893219 2.62620434 -10.49597211 7.04493354 -27.50714987 -S 4.62872813 2.62539561 3.39366195 52.23766985 6.89424728 47.96222280 -S 0.00000000 2.71727779 3.40446030 4.46452060 22.65415965 5.26435830 -S 2.05721250 3.53188056 3.70951491 -38.53359064 -4.39583771 8.92368159 -S 2.57151563 1.35791320 3.64702035 -10.83717575 5.07703668 16.25037701 -S 0.00000000 1.35863889 2.62335810 -5.93600463 -15.81045912 -18.24224855 -Sc 4.62872813 1.26675671 2.61255976 19.83550555 -8.50864910 -31.08996871 -Sc 3.60012188 2.89741366 2.40351515 -22.98926459 3.56293556 -20.24419078 -Sc 3.60012188 3.80317293 3.74303035 17.21245692 -10.37271748 28.88312908 +Lattice="7.37976862 1.83587237 -2.34748254 0.0 4.32223594 0.97245275 0.0 0.0 4.41128764" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.5746212005615234 pbc="T T T" +Li 4.75302573 3.36589071 1.40452033 -0.51180029 -0.60977638 -0.11013241 +Li 6.70094311 5.12382011 2.49071310 0.38633159 0.32313991 -0.09127630 +Li 2.26114642 0.78955219 1.62462803 -0.41434622 -0.12754382 0.73158848 +S 0.51313723 4.52519885 3.60086802 -0.29327402 -0.18873763 -0.41414890 +S 2.74871091 3.98159481 0.88175591 -2.72113323 2.62045026 5.07396364 +S 4.41452239 1.23871664 1.09539611 1.02859831 -0.90509200 0.14922309 +S 6.72395227 3.77333445 0.52216228 2.79549074 -1.42430270 0.02103335 +S 6.45828422 2.89074795 2.67327744 0.40391564 0.18324482 0.54960078 +S 1.32914031 2.44730011 0.59539621 -2.83720827 -0.02352467 2.16379619 +Sc 3.15256159 2.65226161 3.47828213 -37.01968002 45.00660706 1.51817703 +Sc 5.06655203 5.31141424 -0.12862849 1.07023263 -0.21199083 -0.32958740 +Sc 3.85576372 1.73678443 3.25460593 38.11286545 -44.64247894 -9.26223946 +4 +Lattice="4.18805161 -1.8e-07 -1.8e-07 0.0 4.18805161 -1.8e-07 0.0 0.0 4.11320618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.795507431030273 pbc="T T T" +Sc 1.27536801 1.77289110 2.71870674 6.34571743 3.36883020 5.96188593 +Li 3.53574741 3.92108566 2.25356352 -2.71485615 4.09094000 1.85907114 +S 3.83027206 2.25508064 1.63072681 -7.25270462 -3.77059245 -4.67779398 +S 1.25641548 0.00000007 1.64528254 3.62184525 -3.68917799 -3.14316177 +4 +Lattice="4.18805161 -1.8e-07 -1.8e-07 0.0 4.18805161 -1.8e-07 0.0 0.0 4.11320618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.705236434936523 pbc="T T T" +Sc 1.42656245 1.99057806 2.85209471 0.00385676 -0.01822383 0.02677560 +Li 3.52200512 4.08026035 2.44199941 -0.00026313 -0.00625445 0.01515976 +S 3.52098662 1.98431403 1.47725883 0.00562500 0.03387287 -0.02034123 +S 1.42824877 -0.10609501 1.47692662 -0.00921862 -0.00939489 -0.02159406 +4 +Lattice="4.62422969 -3.221e-05 0.0015645 -2.876e-05 4.62444851 0.00086103 0.00119568 0.00010445 3.40243785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.136133193969727 pbc="T T T" +Sc 1.57632680 2.19454289 2.53758937 -0.00195272 -0.00176024 0.52851528 +Li 3.88865391 4.50640927 1.64929749 0.00061979 0.00060784 0.03307842 +S 3.88916095 2.19429688 1.32225569 0.00200459 0.00034155 -0.27984086 +S 1.57681414 4.50668619 1.32001505 -0.00067157 0.00081070 -0.28175294 +4 +Lattice="4.39503059 -1.9e-07 -1.9e-07 0.0 4.39503059 -1.9e-07 0.0 0.0 3.64869577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.263818740844727 pbc="T T T" +Sc 0.53551707 3.27943147 3.48695242 0.19573554 -0.26707307 0.06895566 +Li 2.58992512 3.05014162 2.20135957 1.54041457 2.26985073 -0.55154216 +S 1.92117876 1.20894226 1.82621001 -0.71166050 -1.74496293 0.06962118 +S 3.95552753 0.43950324 1.45947852 -1.02448928 -0.25781450 0.41296512 +4 +Lattice="4.39503059 -1.9e-07 -1.9e-07 0.0 4.39503059 -1.9e-07 0.0 0.0 3.64869577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.28087043762207 pbc="T T T" +Sc 0.60087694 3.55840652 3.61238151 -0.00226705 0.32871643 -0.00184684 +Li 2.79792504 2.89900262 1.78539486 0.00114587 -0.12422526 -0.00010635 +S 1.67225570 0.75734395 2.02583347 -0.69512868 -0.09912185 -0.42914492 +S 3.93109077 0.76326550 1.55039072 0.69625014 -0.10536934 0.43109798 +4 +Lattice="3.79866219 -0.00626479 0.09109541 0.00608886 3.45279695 -0.00052135 0.29064733 -0.00024212 6.29834583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.309656143188477 pbc="T T T" +Sc 0.81317863 2.42898757 6.24686283 -0.00132012 0.00015773 -0.00002366 +Li 2.56564007 2.42602010 3.14274397 -0.00045642 0.00006141 0.00005692 +S 1.80767346 0.70064850 4.77508305 0.20276448 -0.00046861 -0.15650463 +S 3.32004360 0.69855874 1.51179079 -0.20098795 0.00024945 0.15647131 +4 +Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.902305603027344 pbc="T T T" +Sc 2.01559359 4.14123962 5.36222616 2.85724807 0.66459084 0.21970782 +Li 0.39928239 0.84351142 2.12159593 2.23366427 1.40651035 1.51611924 +S 2.88256415 0.91942351 2.44917161 -4.16030931 -0.10202068 -1.71050978 +S 0.41391499 3.01764287 2.02851337 -0.93060303 -1.96908033 -0.02531736 +4 +Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.85850715637207 pbc="T T T" +Sc 2.62051742 3.73828070 5.50080671 0.08862772 0.18553445 -0.19364813 +Li 0.28704516 0.82363292 2.32836903 -0.06596757 0.01826526 0.20419560 +S 2.44197561 1.28213983 2.21384322 -0.22265074 -0.13217120 0.29486114 +S 0.36181691 3.07776401 1.91848817 0.19999023 -0.07162863 -0.30540872 +4 +Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.85850715637207 pbc="T T T" +Sc 2.62051742 3.73828070 5.50080671 0.08862772 0.18553445 -0.19364813 +Li 0.28704516 0.82363292 2.32836903 -0.06596757 0.01826526 0.20419560 +S 2.44197561 1.28213983 2.21384322 -0.22265074 -0.13217120 0.29486114 +S 0.36181691 3.07776401 1.91848817 0.19999023 -0.07162863 -0.30540872 +16 +Lattice="9.62311438 -4.2e-07 -4.2e-07 0.0 6.11061419 -2.7e-07 0.0 0.0 5.71585156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.12201690673828 pbc="T T T" +Sc 4.64649278 2.18435647 5.47757501 1.82407248 -1.45271075 2.92095637 +Sc 6.41540962 4.58296036 -0.00000048 -1.33528936 3.07228041 1.85957062 +Sc 2.40577860 4.07374271 5.23953033 0.88660109 3.92005038 3.67010117 +Sc 8.82118821 5.60139598 1.42896226 2.54368544 3.18774033 -0.60353267 +S 1.60385243 -0.00000007 0.95264188 -1.98797274 -0.72301519 -0.05532283 +S 0.00000000 1.52765355 2.85792571 -0.89042187 -1.07174492 0.55831361 +S 7.21733579 2.54608895 5.23953019 -0.74899077 -2.94877768 -1.93895841 +S 8.01926195 3.56452457 1.42896238 -0.42361897 -1.43092465 1.73097324 +S 0.80192617 3.05530706 4.28688850 -4.49149466 -1.00261807 -1.26396811 +S 3.20770476 2.54608913 3.81056747 1.83058977 -0.43571091 -2.65173459 +S 3.20770476 1.01843558 1.90528365 0.81846666 0.17405090 -0.47667253 +S 4.00963102 -0.00000018 -0.00000018 2.72078848 -2.50432539 -1.51464438 +Li 0.00000000 5.60139636 4.28688842 0.52638829 0.20809519 -0.03020813 +Li 4.81155719 4.58296043 3.81056731 -0.96324337 0.58905083 -1.77925718 +Li 7.21733579 5.60139605 3.33424616 -0.74591804 0.42533797 0.21421325 +Li 5.61348336 2.03687113 2.85792545 0.43635720 -0.00677757 -0.63982892 +16 +Lattice="9.62311438 -4.2e-07 -4.2e-07 0.0 6.11061419 -2.7e-07 0.0 0.0 5.71585156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.12201690673828 pbc="T T T" +Sc 4.64649278 2.18435647 5.47757501 1.82407248 -1.45271075 2.92095637 +Sc 6.41540962 4.58296036 -0.00000048 -1.33528936 3.07228041 1.85957062 +Sc 2.40577860 4.07374271 5.23953033 0.88660109 3.92005038 3.67010117 +Sc 8.82118821 5.60139598 1.42896226 2.54368544 3.18774033 -0.60353267 +S 1.60385243 -0.00000007 0.95264188 -1.98797274 -0.72301519 -0.05532283 +S 0.00000000 1.52765355 2.85792571 -0.89042187 -1.07174492 0.55831361 +S 7.21733579 2.54608895 5.23953019 -0.74899077 -2.94877768 -1.93895841 +S 8.01926195 3.56452457 1.42896238 -0.42361897 -1.43092465 1.73097324 +S 0.80192617 3.05530706 4.28688850 -4.49149466 -1.00261807 -1.26396811 +S 3.20770476 2.54608913 3.81056747 1.83058977 -0.43571091 -2.65173459 +S 3.20770476 1.01843558 1.90528365 0.81846666 0.17405090 -0.47667253 +S 4.00963102 -0.00000018 -0.00000018 2.72078848 -2.50432539 -1.51464438 +Li 0.00000000 5.60139636 4.28688842 0.52638829 0.20809519 -0.03020813 +Li 4.81155719 4.58296043 3.81056731 -0.96324337 0.58905083 -1.77925718 +Li 7.21733579 5.60139605 3.33424616 -0.74591804 0.42533797 0.21421325 +Li 5.61348336 2.03687113 2.85792545 0.43635720 -0.00677757 -0.63982892 +4 +Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.487869262695312 pbc="T T T" +Li 3.53537237 1.67073882 2.83087103 2.03728843 -0.42774215 0.55036926 +S 0.34603360 1.22984450 1.25753946 -3.56614971 3.87327361 -3.07713389 +S 0.87634551 3.38727707 1.29386887 0.50215292 -3.21241546 3.31690097 +Sc 2.97371693 3.03850177 1.39754922 1.02670813 -0.23311597 -0.79013604 +4 +Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.18325424194336 pbc="T T T" +Li 3.56734513 1.65358358 3.34334141 0.00736253 -0.51716214 -0.72696006 +S 0.03097795 1.32024022 1.22714970 0.73655176 -0.47686565 0.97511989 +S 1.06810386 3.30104555 0.89740793 -0.95109248 0.05168676 -0.58533293 +Sc 3.06504147 3.05149278 1.31192958 0.20717710 0.94234055 0.33717275 +4 +Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.18325424194336 pbc="T T T" +Li 3.56734513 1.65358358 3.34334141 0.00736253 -0.51716214 -0.72696006 +S 0.03097795 1.32024022 1.22714970 0.73655176 -0.47686565 0.97511989 +S 1.06810386 3.30104555 0.89740793 -0.95109248 0.05168676 -0.58533293 +Sc 3.06504147 3.05149278 1.31192958 0.20717710 0.94234055 0.33717275 +4 +Lattice="1.1204594 -5.94091069 -3.44996697 0.0 6.04564712 -3.44996697 0.0 0.0 6.96075579" Properties=species:S:1:pos:R:3:forces:R:3 energy=31.56228256225586 pbc="T T T" +Li 0.96276773 -2.12285250 2.28086152 0.05354047 -0.02320158 -0.24756619 +S 0.23120586 -1.11907849 4.09726665 0.09440923 3.40127826 -3.34810758 +S 0.02826766 0.24258605 2.95854357 -0.13830280 -3.22836256 3.63720179 +Sc 1.00841346 -0.09426280 -0.06082185 -0.00964665 -0.14971475 -0.04152809 +4 +Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.995111465454102 pbc="T T T" +Li 2.64600013 2.74761489 2.23404077 -5.07226562 2.14433384 4.68602610 +S 2.64116117 1.10279436 1.38883212 -4.96744299 -5.13435745 -5.84158945 +S 0.50181401 2.31796204 1.40529409 5.92694378 -1.02926683 -8.47132301 +Sc 0.73530948 0.36765478 2.20592850 4.11276579 4.01929045 9.62688637 +4 +Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14543342590332 pbc="T T T" +Li 2.54878030 2.55293631 2.70579568 0.00621681 0.00093815 0.00599794 +S 2.55071990 0.71514858 0.89250710 0.01639399 -0.00211631 0.00351475 +S 0.71379020 2.55320062 0.89821774 -0.00805246 0.00293447 -0.00275980 +Sc 0.71099441 0.71474052 2.73757492 -0.01455837 -0.00175586 -0.00675289 +4 +Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14543342590332 pbc="T T T" +Li 2.54878030 2.55293631 2.70579568 0.00621681 0.00093815 0.00599794 +S 2.55071990 0.71514858 0.89250710 0.01639399 -0.00211631 0.00351475 +S 0.71379020 2.55320062 0.89821774 -0.00805246 0.00293447 -0.00275980 +Sc 0.71099441 0.71474052 2.73757492 -0.01455837 -0.00175586 -0.00675289 +4 +Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.287389755249023 pbc="T T T" +Li 1.29341924 3.53582574 3.07575077 -1.32291567 -2.07037377 -0.31382111 +S 2.60951643 0.15855771 1.19185331 -3.03655815 -7.87540054 -4.86858225 +S 1.43742832 1.35709019 1.54452930 2.07411718 6.76127672 4.65803766 +Sc 0.00000000 4.62796058 1.52427566 2.28535509 3.18449759 0.52436483 +4 +Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.405269622802734 pbc="T T T" +Li 1.36278317 3.71434714 2.96390554 0.43506473 -0.76873457 -0.19779316 +S 2.27117147 -0.40317773 0.71098814 0.15106133 0.59814680 -0.34767318 +S 1.52947342 1.83895524 2.23913529 -0.21701062 0.13323659 0.41575587 +Sc 0.17693593 4.52930958 1.42238005 -0.36911574 0.03735104 0.12971020 +4 +Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.405269622802734 pbc="T T T" +Li 1.36278317 3.71434714 2.96390554 0.43506473 -0.76873457 -0.19779316 +S 2.27117147 -0.40317773 0.71098814 0.15106133 0.59814680 -0.34767318 +S 1.52947342 1.83895524 2.23913529 -0.21701062 0.13323659 0.41575587 +Sc 0.17693593 4.52930958 1.42238005 -0.36911574 0.03735104 0.12971020 +4 +Lattice="3.92276721 -1.1e-07 1.73930245 0.0 5.5156892 -2.4e-07 0.0 0.0 3.12460769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.890380859375 pbc="T T T" +Sc 2.30461581 3.14885632 1.09416104 -0.85981929 -1.30466855 0.64557934 +Li 2.69469374 0.15928630 1.43888737 3.74257946 -0.82186782 -0.60671294 +S 1.18042605 1.04863872 1.72518873 -2.24375057 4.81650448 1.29668689 +S 0.00000000 4.41255136 1.24984326 -0.63900936 -2.68996811 -1.33555388 +4 +Lattice="3.92276721 -1.1e-07 1.73930245 0.0 5.5156892 -2.4e-07 0.0 0.0 3.12460769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.363550186157227 pbc="T T T" +Sc 1.79004357 3.05946582 1.04051828 0.02784507 0.65576458 -0.06781495 +Li 3.29274255 0.38525552 1.02440481 -0.06395702 -0.01269404 -0.00582889 +S 1.55759482 1.25712354 2.59088707 -0.10221394 -0.79573315 0.02639800 +S -0.46064530 4.06748787 0.85227025 0.13832591 0.15266256 0.04724586 +4 +Lattice="3.14637575 0.01707376 1.90153703 -0.00825211 6.14649967 -0.00233623 -0.09475007 -2.455e-05 3.62209836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.364137649536133 pbc="T T T" +Sc 2.02389610 3.22236468 1.11951154 0.00067504 -0.00031392 0.00030170 +Li 1.93382371 0.14930804 4.74346191 0.00029530 -0.00013059 -0.00017504 +S 0.91255334 1.74508103 2.90140612 -0.01199561 -0.13505846 0.00108527 +S 3.04094064 4.69942229 2.95992231 0.01102529 0.13550292 -0.00121195 +4 +Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.957321166992188 pbc="T T T" +Sc 0.09078755 0.23253372 4.02153544 -0.07005548 0.65126538 1.55171347 +Li 0.17399831 2.64901224 2.25202128 -2.35261965 -1.41751218 0.25930750 +S 2.45367094 0.69646040 2.00233738 2.00002003 1.45453382 1.65271878 +S 2.03328584 2.84660025 1.62662886 0.42265514 -0.68828762 -3.46373987 +4 +Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.786731719970703 pbc="T T T" +Sc 0.17128258 0.08133866 4.39474705 -0.00017571 -0.00142464 -0.06441864 +Li 0.17145158 2.11439247 2.32179037 -0.00071931 0.00097066 0.47905821 +S 2.20415460 1.10141502 1.59276895 -0.00571143 -0.19663510 -0.21121942 +S 2.20485393 3.12746045 1.59321663 0.00660648 0.19708858 -0.20341998 +4 +Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.786731719970703 pbc="T T T" +Sc 0.17128258 0.08133866 4.39474705 -0.00017571 -0.00142464 -0.06441864 +Li 0.17145158 2.11439247 2.32179037 -0.00071931 0.00097066 0.47905821 +S 2.20415460 1.10141502 1.59276895 -0.00571143 -0.19663510 -0.21121942 +S 2.20485393 3.12746045 1.59321663 0.00660648 0.19708858 -0.20341998 +4 +Lattice="3.09696511 -1.4e-07 -1.4e-07 0.0 5.0881568 -2.2e-07 0.0 0.0 4.71086824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.900003433227539 pbc="T T T" +Sc 1.60886709 4.37625068 2.61026639 -3.09425974 12.57057953 9.19665527 +Li 2.98246018 1.62469524 2.85000051 1.32930171 -3.92678905 4.89852810 +S 1.47573992 2.19818925 2.16506024 -1.13157153 -5.12073135 -3.89911103 +S 0.00000000 3.56170976 1.88434747 2.89653063 -3.52305937 -10.19607353 +4 +Lattice="3.09696511 -1.4e-07 -1.4e-07 0.0 5.0881568 -2.2e-07 0.0 0.0 4.71086824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.15337371826172 pbc="T T T" +Sc 1.50944574 4.21291830 2.63337684 0.01724130 -0.00243137 -0.66040182 +Li 3.06725763 1.66737516 4.75996159 -0.00079647 0.00144588 0.04431423 +S 1.52440916 1.66859817 2.22699593 -0.00617909 -0.00129285 0.17379037 +S -0.03404537 4.21195330 -0.11065975 -0.01026601 0.00227831 0.44229737 +4 +Lattice="3.64548818 -6.7e-07 0.0007607 1.08e-06 5.04990929 -2.093e-05 -0.0006882 1.612e-05 3.73789848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.212751388549805 pbc="T T T" +Sc 1.78514430 4.18058506 1.88644298 -0.00026314 -0.00000972 0.00067827 +Li 3.60812396 1.65563328 0.01856117 0.00002068 0.00000456 -0.00020977 +S 1.78507517 1.65564006 1.88675911 -0.00001939 -0.00002446 -0.00008439 +S 3.60740178 4.18061142 3.75601255 0.00026187 0.00002961 -0.00038410 +4 +Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.527578353881836 pbc="T T T" +Li 2.63769860 2.35376868 3.79031022 1.03851497 0.27075917 6.69149780 +S 1.15391269 2.89590967 2.75300944 -10.32625389 -2.07107091 -0.29625225 +S 2.71191440 0.56617298 2.84037132 2.30595779 6.03546381 5.25948238 +Sc 3.00992968 2.20284587 1.94754313 6.98178244 -4.23515224 -11.65473080 +4 +Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.630220413208008 pbc="T T T" +Li 2.18202551 2.36849565 4.10019064 -0.11021203 0.26427954 0.17384973 +S 1.08105487 2.90269905 2.31780704 -0.69310224 0.41905224 -0.13167906 +S 3.07158304 0.62207414 3.34959512 0.36779702 -0.38305694 -0.61525595 +Sc 3.17879195 2.12542835 1.56364136 0.43551648 -0.30027404 0.57308495 +4 +Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.630220413208008 pbc="T T T" +Li 2.18202551 2.36849565 4.10019064 -0.11021203 0.26427954 0.17384973 +S 1.08105487 2.90269905 2.31780704 -0.69310224 0.41905224 -0.13167906 +S 3.07158304 0.62207414 3.34959512 0.36779702 -0.38305694 -0.61525595 +Sc 3.17879195 2.12542835 1.56364136 0.43551648 -0.30027404 0.57308495 +4 +Lattice="3.20896068 -1.4e-07 -1.4e-07 0.0 3.20896068 -1.4e-07 0.0 0.0 5.40207289" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.364227294921875 pbc="T T T" +Li 1.76610308 1.95362212 1.36816263 -0.00300230 -0.41451955 -3.11779022 +S 2.64872540 0.14858773 2.53721322 5.47528124 4.02336693 -10.02290249 +S 0.91146873 0.69193050 2.81852320 -2.23416615 2.85642648 -2.21857738 +Sc 1.60448034 2.24627253 3.24124389 -3.23811412 -6.46527481 15.35926723 +16 +Lattice="6.40692062 -3.69903784 -3.2e-07 0.0 7.39807494 -3.2e-07 0.0 0.0 7.42837371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.06391906738281 pbc="T T T" +Sc 5.10110499 3.29162142 3.86165114 0.50059342 1.33126926 1.68784010 +Sc 4.27128043 1.23301223 1.85709305 0.08482531 -2.04568052 -2.68658280 +Sc 0.00000000 4.31554369 3.71418667 0.49399394 -2.41994786 -5.20814133 +Sc 2.66955028 3.39078421 0.61903077 -2.66072416 0.93216038 -2.43740010 +S 0.00000000 3.08253125 1.23806218 0.54814625 0.40002093 1.76396990 +S 0.00000000 5.54855620 5.57128004 -0.75793821 0.07226765 2.28055143 +S 0.00000000 0.61650622 5.57128026 1.60531259 1.06543100 1.27797794 +S 1.60173016 -0.30825324 6.80934249 -1.33169830 1.55440295 0.30461499 +S 3.20346031 1.23301233 6.80934230 -0.05672886 -0.26329631 0.13330474 +S 4.27128043 -0.61650650 6.80934230 0.37762922 0.25107533 0.55513215 +S 3.73737034 -2.15777206 4.95224898 -0.03768539 -0.34298426 -1.37130857 +S 1.06782012 3.69903737 5.57128004 1.83950698 -1.30237150 2.22120237 +Li 2.66955028 3.39078421 3.09515539 -1.36535335 0.06025970 1.56283391 +Li 3.73737034 0.30825289 4.33321768 -1.16267228 -0.39168188 1.49258769 +Li 5.33910050 3.69903720 1.23806175 1.74669528 1.21693623 -1.34984958 +Li 3.73737034 -1.54126584 2.47612433 0.17609763 -0.11786064 -0.22673157 +16 +Lattice="6.40692062 -3.69903784 -3.2e-07 0.0 7.39807494 -3.2e-07 0.0 0.0 7.42837371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.06391906738281 pbc="T T T" +Sc 5.10110499 3.29162142 3.86165114 0.50059342 1.33126926 1.68784010 +Sc 4.27128043 1.23301223 1.85709305 0.08482531 -2.04568052 -2.68658280 +Sc 0.00000000 4.31554369 3.71418667 0.49399394 -2.41994786 -5.20814133 +Sc 2.66955028 3.39078421 0.61903077 -2.66072416 0.93216038 -2.43740010 +S 0.00000000 3.08253125 1.23806218 0.54814625 0.40002093 1.76396990 +S 0.00000000 5.54855620 5.57128004 -0.75793821 0.07226765 2.28055143 +S 0.00000000 0.61650622 5.57128026 1.60531259 1.06543100 1.27797794 +S 1.60173016 -0.30825324 6.80934249 -1.33169830 1.55440295 0.30461499 +S 3.20346031 1.23301233 6.80934230 -0.05672886 -0.26329631 0.13330474 +S 4.27128043 -0.61650650 6.80934230 0.37762922 0.25107533 0.55513215 +S 3.73737034 -2.15777206 4.95224898 -0.03768539 -0.34298426 -1.37130857 +S 1.06782012 3.69903737 5.57128004 1.83950698 -1.30237150 2.22120237 +Li 2.66955028 3.39078421 3.09515539 -1.36535335 0.06025970 1.56283391 +Li 3.73737034 0.30825289 4.33321768 -1.16267228 -0.39168188 1.49258769 +Li 5.33910050 3.69903720 1.23806175 1.74669528 1.21693623 -1.34984958 +Li 3.73737034 -1.54126584 2.47612433 0.17609763 -0.11786064 -0.22673157 +16 +Lattice="8.62818778 -4.98148721 -4.4e-07 0.0 9.96297341 -4.4e-07 0.0 0.0 4.3657913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.0155029296875 pbc="T T T" +Sc 6.04310886 2.28207320 4.00294908 -1.38083553 0.54354405 0.73835623 +Sc 0.00000000 5.81173446 -0.00000026 1.01216841 0.58440077 0.12852409 +Sc 0.71901562 2.90586719 -0.00000018 -0.60940671 -2.02700377 0.48388559 +Sc 4.31409389 -2.49074361 1.45526353 -1.04998446 0.33628902 -1.64383566 +S 0.71901562 -0.41512392 2.18289561 -0.83380061 0.30332571 -1.14996660 +S 0.00000000 0.83024775 0.36381589 -0.02516299 -2.22912145 1.47650254 +S 3.59507827 -0.41512409 1.45526350 -1.23705399 1.70643973 -0.40909457 +S 5.03310951 2.07561918 1.81907925 0.68982625 1.02139425 0.34674767 +S 3.59507827 5.39661037 2.54671106 -0.25064826 -0.95833242 -0.28334409 +S 2.15704694 4.56636265 4.00197501 0.95422029 1.36689460 -0.07803039 +S 5.03310951 -2.90586752 3.63815915 1.25844002 0.77106756 0.69682097 +S 5.75212522 5.81173417 1.81907903 2.27788448 -3.11900830 0.95404345 +Li 7.90917216 2.07561901 2.18289495 0.39617303 1.38850939 -0.87249523 +Li 0.00000000 4.15123895 2.18289547 -0.51305449 -0.00841714 -0.09319490 +Li 2.87606256 -1.66049572 3.63815926 -0.80227417 0.28428519 -0.07910823 +Li 2.87606256 0.83024763 3.63815915 0.11350895 0.03573211 -0.21581079 +16 +Lattice="8.44221563 -5.73918117 0.2899555 -0.24530244 11.01018467 0.06153289 0.13435006 0.02421584 4.68735884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.06761169433594 pbc="T T T" +Sc 5.71938567 2.25703413 4.32958718 -0.20704311 0.11362540 0.15694121 +Sc 0.10753992 6.59775021 0.08026181 -0.55416501 0.80774671 -0.15269765 +Sc 1.03655101 2.85295209 -0.03696229 -0.16398421 -0.81022209 0.09049808 +Sc 4.02568891 -3.23366995 1.80325656 -0.57453227 0.45058489 -0.20953842 +S 0.49727049 -0.52456901 1.99654516 0.12079769 0.45890212 0.31951788 +S 0.03135744 0.73693191 0.48189964 -0.14639387 -0.23260403 -0.32618389 +S 3.35250488 -0.78839658 1.76195760 0.18187088 0.38738266 0.33521214 +S 5.45800728 2.41681864 1.97664018 -0.02929247 -0.02415998 0.21348688 +S 3.13257876 5.35302504 2.62825048 -0.63943762 -0.41279390 0.69856948 +S 2.08505077 5.12694556 4.52698483 1.24689651 0.07228634 -0.92190832 +S 4.65807672 -2.70919306 4.15819560 0.36742499 0.03139588 0.11343864 +S 5.65164813 6.45468070 2.52654217 0.44600958 -0.45192799 0.21633349 +Li 7.74295842 2.75843111 2.42864018 0.10606781 0.04624190 -0.24124986 +Li -0.00908630 4.69323093 2.44837934 0.03145526 -0.17000818 -0.11543229 +Li 2.40425732 -1.72935680 4.04784206 -0.15283889 -0.12985599 -0.03122720 +Li 3.28208101 0.44013999 4.40177259 -0.03283538 -0.13659380 -0.14576031 +16 +Lattice="8.44221563 -5.73918117 0.2899555 -0.24530244 11.01018467 0.06153289 0.13435006 0.02421584 4.68735884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.06761169433594 pbc="T T T" +Sc 5.71938567 2.25703413 4.32958718 -0.20704311 0.11362540 0.15694121 +Sc 0.10753992 6.59775021 0.08026181 -0.55416501 0.80774671 -0.15269765 +Sc 1.03655101 2.85295209 -0.03696229 -0.16398421 -0.81022209 0.09049808 +Sc 4.02568891 -3.23366995 1.80325656 -0.57453227 0.45058489 -0.20953842 +S 0.49727049 -0.52456901 1.99654516 0.12079769 0.45890212 0.31951788 +S 0.03135744 0.73693191 0.48189964 -0.14639387 -0.23260403 -0.32618389 +S 3.35250488 -0.78839658 1.76195760 0.18187088 0.38738266 0.33521214 +S 5.45800728 2.41681864 1.97664018 -0.02929247 -0.02415998 0.21348688 +S 3.13257876 5.35302504 2.62825048 -0.63943762 -0.41279390 0.69856948 +S 2.08505077 5.12694556 4.52698483 1.24689651 0.07228634 -0.92190832 +S 4.65807672 -2.70919306 4.15819560 0.36742499 0.03139588 0.11343864 +S 5.65164813 6.45468070 2.52654217 0.44600958 -0.45192799 0.21633349 +Li 7.74295842 2.75843111 2.42864018 0.10606781 0.04624190 -0.24124986 +Li -0.00908630 4.69323093 2.44837934 0.03145526 -0.17000818 -0.11543229 +Li 2.40425732 -1.72935680 4.04784206 -0.15283889 -0.12985599 -0.03122720 +Li 3.28208101 0.44013999 4.40177259 -0.03283538 -0.13659380 -0.14576031 +16 +Lattice="3.65652624 -1.50977812 -2.18171183 0.0 10.66091728 -3.07095599 0.0 0.0 9.48583571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.53364562988281 pbc="T T T" +Sc 3.20843390 5.29991659 0.76701943 0.59415507 1.16134977 -1.14304912 +Sc 2.43768417 2.54712031 -0.10666762 0.02534406 -2.92319965 -3.53685403 +Sc 0.00000000 0.88840974 6.06797752 0.46553719 2.20609879 -2.41635466 +Sc 0.00000000 8.88409770 -1.76864370 -3.50411105 -3.13230252 -0.84033370 +S 0.60942105 5.07882895 6.79625279 0.49849722 0.27609098 0.41438949 +S 2.13297363 2.67293516 6.39903222 -0.56502903 -0.75367898 0.84868413 +S 2.13297363 4.44975474 5.09671984 0.19151184 -1.24600983 1.69864702 +S 0.00000000 7.99568796 0.85872821 -0.04973891 -0.61912954 0.75592768 +S 1.82826312 9.01761848 -0.74395371 3.90348959 0.91399574 1.66367364 +S 0.00000000 1.77681958 3.44060557 -0.75289422 0.26347041 -0.34904402 +S 2.74239468 3.30971531 1.82706898 -0.64545763 -0.71479094 2.14838862 +S 3.35181573 5.72331494 3.06717026 0.69912833 4.21520090 1.07287109 +Li 0.91413156 0.51096521 -0.80134095 4.78476048 2.50263810 -3.67578316 +Li 2.43768417 7.87757895 1.51979959 -1.10266018 -0.60181570 0.51682788 +Li 1.52355261 9.14343332 4.18077346 -0.97425616 -0.68100125 -0.03624602 +Li 0.00000000 0.00000000 0.00000000 -3.56827617 -0.86691719 2.87825441 +16 +Lattice="3.54206744 -1.62064068 -2.12148672 0.8603496 13.12103927 -2.51671487 -0.60271925 0.21476386 8.22413523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.424560546875 pbc="T T T" +Sc 3.56386669 6.66218399 0.74922805 0.15175812 -0.08961961 -0.18463528 +Sc 2.18911903 3.17870320 -0.30625933 0.11375994 0.72673041 0.42671701 +Sc -0.08569324 1.59858068 4.72867500 -0.24277769 -0.09457093 -0.23673715 +Sc 0.81324056 10.71940291 -1.20650278 -0.39434159 -0.13543457 0.05633814 +S 0.62240250 6.84103825 6.89529482 0.58455771 0.06270476 0.63035297 +S 1.32737701 3.41076466 5.53887831 0.20691609 -0.08877741 -0.57732761 +S 2.20755599 5.21924607 4.57705961 -0.09342350 -0.04698117 0.31466663 +S 0.21841105 9.66255204 0.88513140 -0.28957954 0.00448287 -0.34000832 +S 3.13520213 11.13952907 -0.72129535 0.10863397 -0.03226957 -0.25418854 +S -0.44993113 2.72819442 2.59258902 0.17665206 -0.03570105 0.37242168 +S 2.28132800 4.80033535 1.41435213 -0.45617199 -0.14557780 -0.02576943 +S 2.91171306 8.24011255 2.71619411 -0.15602012 0.27501801 0.08152328 +Li 2.12856069 -0.04021990 -1.09568587 0.12416026 -0.20045549 -0.16195303 +Li 2.41503668 10.01082533 1.21480756 0.11032915 0.02817469 0.12198038 +Li 1.24312346 11.00621016 3.68787102 -0.02499317 -0.17748955 -0.16835067 +Li 0.15012083 0.55807193 -0.24495093 0.08054058 -0.05023355 -0.05502998 +16 +Lattice="3.54206744 -1.62064068 -2.12148672 0.8603496 13.12103927 -2.51671487 -0.60271925 0.21476386 8.22413523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.424560546875 pbc="T T T" +Sc 3.56386669 6.66218399 0.74922805 0.15175812 -0.08961961 -0.18463528 +Sc 2.18911903 3.17870320 -0.30625933 0.11375994 0.72673041 0.42671701 +Sc -0.08569324 1.59858068 4.72867500 -0.24277769 -0.09457093 -0.23673715 +Sc 0.81324056 10.71940291 -1.20650278 -0.39434159 -0.13543457 0.05633814 +S 0.62240250 6.84103825 6.89529482 0.58455771 0.06270476 0.63035297 +S 1.32737701 3.41076466 5.53887831 0.20691609 -0.08877741 -0.57732761 +S 2.20755599 5.21924607 4.57705961 -0.09342350 -0.04698117 0.31466663 +S 0.21841105 9.66255204 0.88513140 -0.28957954 0.00448287 -0.34000832 +S 3.13520213 11.13952907 -0.72129535 0.10863397 -0.03226957 -0.25418854 +S -0.44993113 2.72819442 2.59258902 0.17665206 -0.03570105 0.37242168 +S 2.28132800 4.80033535 1.41435213 -0.45617199 -0.14557780 -0.02576943 +S 2.91171306 8.24011255 2.71619411 -0.15602012 0.27501801 0.08152328 +Li 2.12856069 -0.04021990 -1.09568587 0.12416026 -0.20045549 -0.16195303 +Li 2.41503668 10.01082533 1.21480756 0.11032915 0.02817469 0.12198038 +Li 1.24312346 11.00621016 3.68787102 -0.02499317 -0.17748955 -0.16835067 +Li 0.15012083 0.55807193 -0.24495093 0.08054058 -0.05023355 -0.05502998 +16 +Lattice="5.72275771 -0.96783784 2.72511083 0.0 8.43901577 3.35205098 0.0 0.0 7.32547022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.31500244140625 pbc="T T T" +Sc 2.95359182 6.86760426 4.85759812 -2.84758353 0.29198366 -1.39062154 +Sc 5.24586125 -0.18393340 2.77735584 -0.29109240 1.52920938 -0.52779078 +Sc 4.29206828 4.19688079 4.60965201 -1.12817836 0.50427943 1.55301273 +Sc 0.47689646 3.43560345 8.33879487 1.05007100 0.65109128 0.10048229 +S 3.81517183 2.16778000 2.93409088 -0.39971477 -0.24403417 1.71123075 +S 2.86137885 3.03233768 8.25334600 1.26699424 0.21704264 -0.19140202 +S 4.76896474 4.11622764 7.27856803 -0.87895334 -0.34793717 -0.55302799 +S 0.47689646 7.65511133 4.52071770 1.00661540 -1.00412154 0.87877852 +S 1.43068943 7.49380502 6.80627040 0.38019639 -0.03203356 0.37879363 +S 2.38448240 6.62924734 9.42294133 1.52575755 0.10917652 1.35285091 +S 0.47689646 4.13885473 3.12402978 -0.39136010 0.21512130 2.81161141 +S 0.95379297 2.65169892 6.45518230 0.83676004 -2.24662519 -4.57945633 +Li 4.76896474 -0.10328024 7.43391009 0.66134888 0.29510954 -1.44304764 +Li 4.29206828 1.38387556 5.32366925 -0.88446605 -0.24135344 0.49746341 +Li 4.76896474 5.52273030 9.66861076 0.10016733 0.52327943 -1.45309031 +Li 2.38448240 5.22274477 7.03289863 -0.00656228 -0.22018795 0.85421246 +16 +Lattice="5.72275771 -0.96783784 2.72511083 0.0 8.43901577 3.35205098 0.0 0.0 7.32547022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.31500244140625 pbc="T T T" +Sc 2.95359182 6.86760426 4.85759812 -2.84758353 0.29198366 -1.39062154 +Sc 5.24586125 -0.18393340 2.77735584 -0.29109240 1.52920938 -0.52779078 +Sc 4.29206828 4.19688079 4.60965201 -1.12817836 0.50427943 1.55301273 +Sc 0.47689646 3.43560345 8.33879487 1.05007100 0.65109128 0.10048229 +S 3.81517183 2.16778000 2.93409088 -0.39971477 -0.24403417 1.71123075 +S 2.86137885 3.03233768 8.25334600 1.26699424 0.21704264 -0.19140202 +S 4.76896474 4.11622764 7.27856803 -0.87895334 -0.34793717 -0.55302799 +S 0.47689646 7.65511133 4.52071770 1.00661540 -1.00412154 0.87877852 +S 1.43068943 7.49380502 6.80627040 0.38019639 -0.03203356 0.37879363 +S 2.38448240 6.62924734 9.42294133 1.52575755 0.10917652 1.35285091 +S 0.47689646 4.13885473 3.12402978 -0.39136010 0.21512130 2.81161141 +S 0.95379297 2.65169892 6.45518230 0.83676004 -2.24662519 -4.57945633 +Li 4.76896474 -0.10328024 7.43391009 0.66134888 0.29510954 -1.44304764 +Li 4.29206828 1.38387556 5.32366925 -0.88446605 -0.24135344 0.49746341 +Li 4.76896474 5.52273030 9.66861076 0.10016733 0.52327943 -1.45309031 +Li 2.38448240 5.22274477 7.03289863 -0.00656228 -0.22018795 0.85421246 +16 +Lattice="7.27009497 -3.2e-07 -3.2e-07 0.0 7.27009497 -3.2e-07 0.0 0.0 7.27009497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.46835327148438 pbc="T T T" +Sc 3.72587387 0.85691161 4.02410249 1.02474153 1.94960046 0.20780504 +Sc 2.42336497 3.02920616 2.42336473 0.14305356 2.77066493 -3.76355457 +Sc 1.21168252 0.60584117 2.42336489 -2.18654513 -0.56306136 -1.33091283 +Sc 4.24088871 6.05841226 6.05841200 -1.56866753 -1.58054435 5.75758934 +S 0.00000000 3.02920626 1.21168239 1.72987700 -1.10073161 -0.04241061 +S 6.05841245 4.24088844 6.05841200 1.44725609 -1.19093442 -1.54136300 +S 4.84673000 5.45257101 1.21168207 -0.99378318 -0.23305863 -0.03827399 +S 6.05841245 0.60584096 2.42336467 -1.47283947 -0.09584291 2.07079649 +S 4.24088871 1.21168233 6.66425351 -0.46675217 -1.50901818 -2.26147056 +S 0.00000000 2.42336497 6.05841234 -0.67019475 1.90059853 0.99254775 +S 0.60584122 6.66425372 0.60584090 0.62993729 -0.38558519 -0.93292201 +S 3.02920626 3.63504735 -0.00000029 0.25816566 1.33387387 0.12427999 +Li 1.81752374 6.05841237 4.24088836 -1.16473472 -0.68040240 0.61692703 +Li 2.42336497 3.63504738 4.84672974 -0.39224657 -0.38927475 2.44021511 +Li 6.05841245 -0.00000027 4.84672974 2.74974227 0.89413249 0.03111609 +Li 4.24088871 5.45257104 3.63504706 0.93298930 -1.12041640 -2.33036971 +16 +Lattice="7.27009497 -3.2e-07 -3.2e-07 0.0 7.27009497 -3.2e-07 0.0 0.0 7.27009497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.46835327148438 pbc="T T T" +Sc 3.72587387 0.85691161 4.02410249 1.02474153 1.94960046 0.20780504 +Sc 2.42336497 3.02920616 2.42336473 0.14305356 2.77066493 -3.76355457 +Sc 1.21168252 0.60584117 2.42336489 -2.18654513 -0.56306136 -1.33091283 +Sc 4.24088871 6.05841226 6.05841200 -1.56866753 -1.58054435 5.75758934 +S 0.00000000 3.02920626 1.21168239 1.72987700 -1.10073161 -0.04241061 +S 6.05841245 4.24088844 6.05841200 1.44725609 -1.19093442 -1.54136300 +S 4.84673000 5.45257101 1.21168207 -0.99378318 -0.23305863 -0.03827399 +S 6.05841245 0.60584096 2.42336467 -1.47283947 -0.09584291 2.07079649 +S 4.24088871 1.21168233 6.66425351 -0.46675217 -1.50901818 -2.26147056 +S 0.00000000 2.42336497 6.05841234 -0.67019475 1.90059853 0.99254775 +S 0.60584122 6.66425372 0.60584090 0.62993729 -0.38558519 -0.93292201 +S 3.02920626 3.63504735 -0.00000029 0.25816566 1.33387387 0.12427999 +Li 1.81752374 6.05841237 4.24088836 -1.16473472 -0.68040240 0.61692703 +Li 2.42336497 3.63504738 4.84672974 -0.39224657 -0.38927475 2.44021511 +Li 6.05841245 -0.00000027 4.84672974 2.74974227 0.89413249 0.03111609 +Li 4.24088871 5.45257104 3.63504706 0.93298930 -1.12041640 -2.33036971 12 -Lattice="5.14303126 0.90430787 -2.15866905 0.0 4.52879631 -0.55672297 0.0 0.0 6.14085302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.48242004 stress="-0.3152925937389886 -0.011189491543727812 0.06801501008396191 -0.011189491543727812 -0.36051057542057474 -0.0691600591229898 0.06801501008396191 -0.0691600591229898 -0.27581006813053605" free_energy=-53.56757074 pbc="T T T" -Li 1.34448362 4.77738046 0.21403240 0.03750576 -0.02026784 0.01227801 -Li 1.43279811 1.85577436 2.02454778 0.05405641 0.06472233 0.00641886 -Li 1.19605553 4.10844442 2.20171699 0.23613330 -0.27707772 0.18578963 -S 3.00059312 4.71444858 1.72683501 -0.04553542 -0.07718536 0.07559337 -S 0.49585358 2.07484590 -0.00814201 -0.06010057 0.09819803 0.07901180 -S 4.93703738 3.80007161 0.66144742 0.14145223 0.11753502 -0.19124454 -S 1.64668886 3.49637183 4.81113618 0.13183535 0.17945972 0.03987348 -S 2.36806837 1.49499872 3.98601179 -0.22471827 0.14424846 -0.12590111 -S 4.64281665 1.62330695 -0.13624035 -0.26915586 0.07016645 -0.03212153 -Sc -0.00863422 0.40292761 4.54868018 0.27859428 0.02512448 -0.02805085 -Sc 3.85073388 2.54110665 2.26956674 -0.19091379 0.01569179 -0.05342505 -Sc 3.76773857 4.20081375 -1.47449468 -0.08915344 -0.34061537 0.03177793 -16 -Lattice="5.08882515 -2.2e-07 -2.2e-07 0.0 5.08882515 -2.2e-07 0.0 0.0 11.53581238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.48903198 stress="-0.07052035015564247 -0.026745887565506537 -0.003326194984257756 -0.026745887565506537 -0.11027616680723944 0.019391620441001508 -0.003326194984257756 0.019391620441001508 -0.1035685944269647" free_energy=-78.57356802 pbc="T T T" -Sc 1.07939503 3.08498677 2.06198637 0.16800470 2.45912551 -4.46675274 -Sc 0.84813754 4.24068757 4.80658831 4.34402749 2.62314794 -1.82223538 -Sc 1.69627503 -0.00000007 -0.00000007 -0.13435828 1.16403537 0.28383886 -Sc 0.42406875 3.81661884 7.69054144 3.46076903 2.58833806 2.83438475 -Li 0.42406875 1.27220627 8.65185921 0.13143981 -0.66117041 0.16796431 -Li 0.42406875 1.69627501 5.76790610 0.47434753 -1.24743945 0.28451793 -Li 0.84813754 2.96848128 10.57449456 -2.12388212 -0.58123128 -0.42513556 -Li 0.00000000 0.84813754 2.88395306 -0.79970322 -0.42291102 0.09135028 -S 1.69627503 2.12034376 3.84527059 -0.21396267 -0.47087133 5.44459107 -S 4.66475640 1.69627483 0.96131738 1.49112179 -0.85214029 -0.43559199 -S 4.24068761 4.66475622 9.61317656 1.38414012 0.58605045 1.40051556 -S 2.12034383 -0.00000009 6.72922376 -0.57578689 1.43380495 -0.35007819 -S 3.81661886 2.54441241 7.69054135 -3.64366697 -4.02426132 1.06230666 -S 4.24068761 3.39254993 5.76790586 -4.29721553 -0.69186806 -1.60891622 -S 2.54441257 0.42406864 2.88395297 0.65553415 -4.07474274 -1.54122638 -S 2.54441257 2.12034372 -0.00000020 -0.32080894 2.17213361 -0.91953296 -16 -Lattice="5.08882515 -2.2e-07 -2.2e-07 0.0 5.08882515 -2.2e-07 0.0 0.0 11.53581238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-92.50560468 stress="0.0010426295879700806 -0.019764159736764025 0.00441087356303533 -0.019764159736764025 -0.026409090059542083 0.016574710181915045 0.00441087356303533 0.016574710181915045 -0.04465581810467023" free_energy=-92.50718083 pbc="T T T" -Sc 0.96961681 2.79153769 1.88621441 -0.00207449 0.00021726 -0.00244877 -Sc 1.87664523 4.68622882 4.64275675 -0.01056969 0.00661047 -0.00270492 -Sc 2.21784119 0.19290180 11.52588675 0.00323511 -0.00091420 0.00013389 -Sc 1.03349769 3.67063391 7.59442076 0.01683136 -0.00492189 0.00306848 -Li 0.78324479 1.41535918 8.90466721 0.01101856 0.00011774 0.00904879 -Li 4.17926106 1.06030366 6.43387153 0.00070783 -0.01914048 0.01537022 -Li 4.40625141 2.69775589 10.47950692 -0.00162062 0.00099948 -0.00420547 -Li 4.17542617 0.94888378 3.31916054 -0.00970401 0.01034037 0.00013219 -S 1.86959696 2.07551023 4.02520619 -0.00882330 0.00466559 0.00191459 -S 4.89927150 0.80640896 0.95916310 -0.00267678 0.00216943 -0.00502305 -S 0.53300487 4.58357522 9.80245322 0.00669346 -0.00312626 -0.00180308 -S 1.68010173 0.79629410 6.88276967 0.00130334 -0.00314853 0.00198378 -S 3.88321357 2.75909386 8.03892933 0.00738989 0.00040068 -0.00553711 -S 4.51710664 4.24699109 4.91914999 -0.00804025 0.00573175 -0.00976781 -S 2.50009705 4.62022399 2.28721825 -0.00427553 0.00114160 -0.00036881 -S 2.26581950 2.62726512 11.29896671 0.00060514 -0.00114303 0.00020707 -16 -Lattice="5.60526278 -2.5e-07 -2.5e-07 0.0 5.60526278 -2.5e-07 0.0 0.0 11.47632094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.27970587 stress="-0.02442615191854384 0.004218164553309652 0.01563997211336664 0.004218164553309652 -0.05031891256142838 -0.016683832770355202 0.01563997211336664 -0.016683832770355202 -0.023238490748547565" free_energy=-67.43684265 pbc="T T T" -Sc 3.23198908 2.21993974 3.02203250 0.25533293 -0.31115971 0.63943039 -Sc 1.86842091 4.20394700 4.78180016 0.46311545 -0.98483812 -2.58957768 -Sc 2.33552618 1.40131559 5.73816030 2.28304170 -0.57696466 -0.26139712 -Sc 3.73684187 4.20394692 0.95635969 0.59299845 -0.11266913 -1.29533288 -S 5.13815757 4.67105207 10.51996046 0.07428112 0.37970155 1.25084705 -S 0.00000000 1.86842091 9.56360066 0.36287155 0.55306223 0.15099129 -S 2.33552618 1.86842080 8.60724052 0.77306592 -1.45353226 0.42290018 -S 0.46710521 4.20394706 8.60724050 -1.02419705 -1.53478296 1.25889945 -S 1.40131570 5.13815750 6.69452022 -0.49739424 2.42981258 1.34160696 -S 0.93421048 2.80263135 6.69452034 -1.75170830 0.21292223 -0.63377866 -S 4.20394709 0.93421029 7.65088044 -0.69560517 0.89029950 -0.32563858 -S 2.80263139 0.46710509 10.51996075 0.00435452 0.41484417 1.67499348 -Li 4.67105230 1.40131549 0.95635977 0.40626005 -0.40539107 -1.50881911 -Li 0.46710521 2.80263137 2.86908009 -0.19062047 0.00141155 -0.37850698 -Li 3.73684187 3.73684171 7.65088033 0.20175746 0.24983590 0.27750640 -Li 1.86842091 -0.00000008 1.91272011 -1.25755392 0.24744819 -0.02412418 -16 -Lattice="5.99528098 -0.07931695 -0.08573995 -0.14834692 6.52573298 -0.40753974 -0.25541661 -0.42983196 10.44499791" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.61355554 stress="0.0005760148712812874 -9.839188635850054e-05 0.0002214062266261725 -9.839188635850054e-05 -7.759369871339469e-05 -4.085303027784638e-05 0.0002214062266261725 -4.085303027784638e-05 -0.00022536969102676348" free_energy=-80.81535274 pbc="T T T" -Sc 3.24260607 2.26149153 1.96733937 0.04601975 -0.05324366 -0.01758372 -Sc 1.72936322 4.27903386 3.96412404 -0.03810445 -0.08141142 -0.00785469 -Sc 2.40942871 1.48566265 5.59194333 -0.03423081 0.01275378 -0.01129132 -Sc 3.91504472 4.40771741 -0.55306211 0.04133862 -0.02649949 0.00117099 -S 5.57683971 5.49729867 9.86184307 0.03359793 0.03606252 -0.00316539 -S 0.52703363 2.49538108 9.65882067 -0.01211951 0.01384556 0.06149255 -S 2.97243975 2.15707506 7.97653846 0.00624012 0.01845702 -0.05354521 -S -0.18357998 4.11693087 8.48126079 0.05362028 0.04490868 0.01620030 -S 0.82888243 6.13963190 5.05265949 0.01627315 -0.02847906 -0.08172193 -S 0.44087141 2.84134968 5.22227311 -0.11988986 -0.03133325 -0.06822496 -S 4.39328608 0.78932067 7.01743671 -0.00950024 -0.04855134 0.02451430 -S 3.00282098 -0.23756804 11.27650656 -0.00104932 -0.03660192 0.03581399 -Li 4.81059899 1.26710326 -1.02577889 -0.04232630 0.00365909 0.00640931 -Li 0.17717929 3.27457845 1.39491403 0.02451549 -0.03851527 0.01376732 -Li 3.43321508 4.55290065 6.73451177 0.08473860 0.16820345 0.00700595 -Li 1.38785929 -0.69764319 1.78219644 -0.04912345 0.04674531 0.07701250 -16 -Lattice="5.99528098 -0.07931695 -0.08573995 -0.14834692 6.52573298 -0.40753974 -0.25541661 -0.42983196 10.44499791" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.61355554 stress="0.0005760148712812874 -9.839188635850054e-05 0.0002214062266261725 -9.839188635850054e-05 -7.759369871339469e-05 -4.085303027784638e-05 0.0002214062266261725 -4.085303027784638e-05 -0.00022536969102676348" free_energy=-80.81535274 pbc="T T T" -Sc 3.24260607 2.26149153 1.96733937 0.04601975 -0.05324366 -0.01758372 -Sc 1.72936322 4.27903386 3.96412404 -0.03810445 -0.08141142 -0.00785469 -Sc 2.40942871 1.48566265 5.59194333 -0.03423081 0.01275378 -0.01129132 -Sc 3.91504472 4.40771741 -0.55306211 0.04133862 -0.02649949 0.00117099 -S 5.57683971 5.49729867 9.86184307 0.03359793 0.03606252 -0.00316539 -S 0.52703363 2.49538108 9.65882067 -0.01211951 0.01384556 0.06149255 -S 2.97243975 2.15707506 7.97653846 0.00624012 0.01845702 -0.05354521 -S -0.18357998 4.11693087 8.48126079 0.05362028 0.04490868 0.01620030 -S 0.82888243 6.13963190 5.05265949 0.01627315 -0.02847906 -0.08172193 -S 0.44087141 2.84134968 5.22227311 -0.11988986 -0.03133325 -0.06822496 -S 4.39328608 0.78932067 7.01743671 -0.00950024 -0.04855134 0.02451430 -S 3.00282098 -0.23756804 11.27650656 -0.00104932 -0.03660192 0.03581399 -Li 4.81059899 1.26710326 -1.02577889 -0.04232630 0.00365909 0.00640931 -Li 0.17717929 3.27457845 1.39491403 0.02451549 -0.03851527 0.01376732 -Li 3.43321508 4.55290065 6.73451177 0.08473860 0.16820345 0.00700595 -Li 1.38785929 -0.69764319 1.78219644 -0.04912345 0.04674531 0.07701250 -16 -Lattice="3.55878279 -1.6e-07 -1.6e-07 0.0 12.10689255 -5.3e-07 0.0 0.0 7.37905686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.94989182 stress="-0.22664984601303206 -0.016781566539508453 0.010058274793669988 -0.016781566539508453 -0.12100045430272204 -0.030209095278042896 0.010058274793669988 -0.030209095278042896 -0.0929861773701398" free_energy=-63.05967126 pbc="T T T" -Sc 1.29533217 2.25729701 1.33569414 0.59189021 2.38543202 0.87940032 -Sc 1.77939139 4.03563073 3.68952817 0.71878130 0.37351249 -0.39332122 -Sc 0.00000000 6.05344627 4.91937100 -0.05970266 -2.55806119 -2.65433866 -Sc 1.18626092 11.09798482 6.14921349 1.72480540 -6.83921978 -2.95391305 -S 1.18626092 7.06235389 1.22984247 -0.17695083 -2.95802898 -0.87049001 -S 2.96565231 9.08016928 2.45968506 0.09532468 1.03224895 0.68025845 -S 2.96565231 10.08907695 4.91937069 -0.17094696 1.14138753 0.68451759 -S 1.18626092 1.00890762 6.76413538 5.05332948 10.51494318 -6.30271698 -S 1.48282617 -0.00000007 1.22984277 2.14491903 -3.60200208 4.25780200 -S 1.18626092 9.08016936 2.45968514 -0.05908676 2.51467984 2.50201091 -S 1.77939139 7.06235387 5.53429226 -0.05129266 3.52795944 1.65098591 -S 2.96565231 8.07126161 0.61492089 0.21803248 -1.24736626 -2.10834255 -Li 0.29656522 2.01781545 3.68952833 -0.92743653 -0.58641651 1.10923094 -Li 0.00000000 4.03563081 6.76413530 -0.23490133 -0.41358033 0.16547691 -Li 2.07595662 -0.00000009 3.68952834 0.26648039 -0.51605470 -0.32950038 -Li 0.00000000 0.00000000 0.00000000 -9.13324525 -2.76943361 3.68293984 -16 -Lattice="3.55878279 -1.6e-07 -1.6e-07 0.0 12.10689255 -5.3e-07 0.0 0.0 7.37905686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.52007873 stress="-0.17512724104031568 -0.00844226378939807 -0.004488871480604244 -0.00844226378939807 -0.02615360230951137 0.0008275832094828181 -0.004488871480604244 0.0008275832094828181 -0.02684194302406338" free_energy=-71.78910213 pbc="T T T" -Sc 1.33747776 2.16765588 0.81231683 -0.04487585 0.02674224 0.02244562 -Sc 2.61047704 3.65708351 3.57137344 0.00040022 0.01601534 -0.04407522 -Sc 0.84111333 5.87307908 4.89747864 -0.00767730 0.00463079 0.02513379 -Sc 1.37853729 10.80036144 6.51760434 0.05322831 0.02652553 -0.00790736 -S 0.65594207 7.66262782 0.21044237 -0.00210837 -0.02950895 -0.00463070 -S 2.50563579 8.45175559 2.97026146 -0.00372059 -0.03798074 -0.00755293 -S 3.18320530 10.53945710 5.03714454 0.07082897 0.04712693 -0.02590935 -S 0.65116899 1.72846530 5.87608536 0.02702864 0.07737299 0.01152896 -S 1.27489233 12.02557292 1.90079731 0.02219960 0.02402030 -0.03888068 -S 0.72909481 8.44909688 2.97352220 -0.01154144 -0.05980702 -0.00383547 -S 2.60310644 7.27508404 5.24928079 -0.00290346 -0.00100631 -0.00163461 -S 2.43982952 8.90538500 0.37842882 -0.00027539 -0.00146715 -0.00865310 -Li 0.66386314 1.52561408 3.52435641 -0.01440135 -0.03958655 0.02677049 -Li 3.10679887 4.19842261 6.89262306 -0.07554950 0.05588683 0.04445107 -Li 2.40507915 0.03781517 3.84608283 -0.03319860 -0.11499222 0.01223501 -Li 3.08280751 11.86840600 0.79097366 0.02256611 0.00602799 0.00051447 -16 -Lattice="3.73730743 0.62779795 -0.33821576 0.0 8.15494299 -1.02095972 0.0 0.0 12.38138821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.62518645 stress="-0.010203835237488943 -0.0029539918000031774 0.011325241577261193 -0.0029539918000031774 -0.04497082186483494 -0.016669545618924565 0.011325241577261193 -0.016669545618924565 -0.014325104699468101" free_energy=-65.80539149 pbc="T T T" -Sc 0.14553408 4.47821799 2.83859150 0.58346730 0.46461543 -1.34660841 -Sc 1.86865371 6.43010622 4.22408413 0.26842606 -1.93604859 0.40011219 -Sc 0.31144227 1.41147369 -0.19834460 0.10668984 -2.20827246 -0.45998008 -Sc 2.18009599 0.36621547 10.12053094 -0.43087992 -2.01912866 1.55980258 -S 2.49153830 2.45726772 5.70997700 0.39663667 0.32617336 -0.26379246 -S 1.24576913 0.20926598 6.07795552 -0.27381111 1.23837468 0.65305782 -S 0.62288458 3.50252593 6.74070723 -0.47476202 0.04906053 -0.75649546 -S 1.55721144 5.69821117 8.46447811 0.67375374 3.18959734 -1.18030825 -S 0.00000000 4.07747150 8.77556130 -0.32910222 -2.26815647 -0.22675773 -S 1.24576913 4.96631603 10.64130748 -0.12783408 0.86037557 1.05708939 -S 0.31144227 3.45020943 0.57819778 -0.37043479 1.00763745 2.07118061 -S 0.62288458 5.54126168 0.29477320 0.16611849 1.04393882 0.56107218 -Li 3.11442285 0.52316496 3.84528290 -0.00747064 -0.18924583 0.66767538 -Li 0.00000000 1.35915719 9.11588120 -0.37598569 1.57207226 -1.49062086 -Li 3.42586516 2.61421720 2.53007601 -0.37163203 -0.53356792 -0.15274099 -Li 3.11442285 7.31895075 7.12161262 0.56682039 -0.59742552 -1.09268591 -16 -Lattice="3.73730743 0.62779795 -0.33821576 0.0 8.15494299 -1.02095972 0.0 0.0 12.38138821" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.62518645 stress="-0.010203835237488943 -0.0029539918000031774 0.011325241577261193 -0.0029539918000031774 -0.04497082186483494 -0.016669545618924565 0.011325241577261193 -0.016669545618924565 -0.014325104699468101" free_energy=-65.80539149 pbc="T T T" -Sc 0.14553408 4.47821799 2.83859150 0.58346730 0.46461543 -1.34660841 -Sc 1.86865371 6.43010622 4.22408413 0.26842606 -1.93604859 0.40011219 -Sc 0.31144227 1.41147369 -0.19834460 0.10668984 -2.20827246 -0.45998008 -Sc 2.18009599 0.36621547 10.12053094 -0.43087992 -2.01912866 1.55980258 -S 2.49153830 2.45726772 5.70997700 0.39663667 0.32617336 -0.26379246 -S 1.24576913 0.20926598 6.07795552 -0.27381111 1.23837468 0.65305782 -S 0.62288458 3.50252593 6.74070723 -0.47476202 0.04906053 -0.75649546 -S 1.55721144 5.69821117 8.46447811 0.67375374 3.18959734 -1.18030825 -S 0.00000000 4.07747150 8.77556130 -0.32910222 -2.26815647 -0.22675773 -S 1.24576913 4.96631603 10.64130748 -0.12783408 0.86037557 1.05708939 -S 0.31144227 3.45020943 0.57819778 -0.37043479 1.00763745 2.07118061 -S 0.62288458 5.54126168 0.29477320 0.16611849 1.04393882 0.56107218 -Li 3.11442285 0.52316496 3.84528290 -0.00747064 -0.18924583 0.66767538 -Li 0.00000000 1.35915719 9.11588120 -0.37598569 1.57207226 -1.49062086 -Li 3.42586516 2.61421720 2.53007601 -0.37163203 -0.53356792 -0.15274099 -Li 3.11442285 7.31895075 7.12161262 0.56682039 -0.59742552 -1.09268591 -16 -Lattice="6.81020606 2.01125008 3.05461679 0.0 7.1009882 3.05461679 0.0 0.0 7.73011754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.48660824 stress="-0.001887812686025683 0.0015863002037384368 0.013339768925930393 0.0015863002037384368 0.01418129127277801 -0.002137390775487716 0.013339768925930393 -0.002137390775487716 -0.003702396529190448" free_energy=-73.6243594 pbc="T T T" -Sc 5.57754800 7.09274241 9.64491820 1.30739009 -0.87368116 2.49099367 -Sc 5.10765454 2.69193562 5.37677122 1.88749947 1.23056860 -1.15197067 -Sc 2.83758588 0.83802087 5.78199221 -0.74973301 0.11390738 -0.22254799 -Sc 3.40510303 6.33136619 3.81827099 -0.35179310 0.27419376 -1.37638343 -S 5.67517169 5.22653583 4.07282238 -1.89530187 0.70875920 0.30534157 -S 0.56751715 1.94285122 2.30655854 -1.08533401 -1.17752894 0.44542874 -S 1.13503437 3.88570245 7.83399936 0.48131886 1.48022425 -0.71155606 -S 1.13503437 6.84444756 10.39510931 -0.11306891 -0.08799547 0.00977856 -S 0.56751715 1.35110222 5.91706592 -0.44580695 -0.57008425 0.54258793 -S 4.54013740 3.11608044 9.24182999 0.04366259 -0.65565528 -0.88129819 -S 2.83758588 2.02151893 3.71438920 1.11157207 0.29493052 0.70277865 -S 0.00000000 4.14224309 5.00274212 0.21956411 0.04528188 -1.66145162 -Li 3.40510303 4.55611914 5.63132261 -1.18838724 -0.47368397 0.49833582 -Li 1.13503437 6.25269850 5.63132261 -0.08934259 0.29380177 0.07036392 -Li 5.67517169 7.59353187 5.09102796 0.71736786 0.44157951 0.58835043 -Li 3.97262018 5.31547230 8.07295477 0.15039263 -1.04461780 0.35124866 -16 -Lattice="6.48399171 2.16677891 2.11978666 -0.53793369 8.11813222 2.86924026 -0.79459406 0.21105254 6.92761421" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.18097785 stress="6.663672320139751e-05 -0.00010706503750775491 -0.0009913996493138692 -0.00010706503750775491 -0.00032191851591397287 0.00062528877090952 -0.0009913996493138692 0.00062528877090952 0.0005368909762086575" free_energy=-78.46707947 pbc="T T T" -Sc 4.73896998 7.80644372 8.31355625 -0.04386823 -0.04134878 0.01144136 -Sc 4.89106988 3.19795862 3.78937036 0.13232891 0.14947597 -0.11540821 -Sc 1.99992934 0.86168711 4.65802965 -0.01469682 -0.12446938 -0.02387774 -Sc 2.87428596 7.09695507 3.06721952 -0.03750606 0.01037724 0.10469781 -S 4.53872094 5.66684289 3.95971653 -0.16417685 0.04604219 0.09417819 -S 0.05402888 2.71469741 2.19551119 0.08027305 0.01229894 -0.03667337 -S 0.52011073 4.78087864 6.70655821 -0.03123649 0.16724631 0.01631035 -S -0.20395835 7.82662093 9.42781278 0.01288469 0.04982880 0.09516502 -S -0.29716887 1.44262255 5.18149935 0.01641445 0.04748991 -0.05458866 -S 3.83397036 4.07483950 7.41376361 -0.04826323 -0.06127586 -0.17580572 -S 2.83457491 2.29850032 2.94579100 0.12632915 -0.08998334 0.09633055 -S -0.13432664 5.19894353 4.49158011 0.00494020 0.06747420 -0.04505502 -Li 2.32421605 4.33427149 5.16631422 -0.01521763 -0.23227301 0.01409811 -Li 0.46639222 7.43704418 4.83447514 -0.07010338 0.00191785 0.05945197 -Li 4.82726704 8.91969393 4.67761127 0.00022610 0.02538537 0.00486334 -Li 2.45538117 5.96342836 7.28692686 0.05167215 -0.02818643 -0.04512799 -16 -Lattice="6.48399171 2.16677891 2.11978666 -0.53793369 8.11813222 2.86924026 -0.79459406 0.21105254 6.92761421" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.18097785 stress="6.663672320139751e-05 -0.00010706503750775491 -0.0009913996493138692 -0.00010706503750775491 -0.00032191851591397287 0.00062528877090952 -0.0009913996493138692 0.00062528877090952 0.0005368909762086575" free_energy=-78.46707947 pbc="T T T" -Sc 4.73896998 7.80644372 8.31355625 -0.04386823 -0.04134878 0.01144136 -Sc 4.89106988 3.19795862 3.78937036 0.13232891 0.14947597 -0.11540821 -Sc 1.99992934 0.86168711 4.65802965 -0.01469682 -0.12446938 -0.02387774 -Sc 2.87428596 7.09695507 3.06721952 -0.03750606 0.01037724 0.10469781 -S 4.53872094 5.66684289 3.95971653 -0.16417685 0.04604219 0.09417819 -S 0.05402888 2.71469741 2.19551119 0.08027305 0.01229894 -0.03667337 -S 0.52011073 4.78087864 6.70655821 -0.03123649 0.16724631 0.01631035 -S -0.20395835 7.82662093 9.42781278 0.01288469 0.04982880 0.09516502 -S -0.29716887 1.44262255 5.18149935 0.01641445 0.04748991 -0.05458866 -S 3.83397036 4.07483950 7.41376361 -0.04826323 -0.06127586 -0.17580572 -S 2.83457491 2.29850032 2.94579100 0.12632915 -0.08998334 0.09633055 -S -0.13432664 5.19894353 4.49158011 0.00494020 0.06747420 -0.04505502 -Li 2.32421605 4.33427149 5.16631422 -0.01521763 -0.23227301 0.01409811 -Li 0.46639222 7.43704418 4.83447514 -0.07010338 0.00191785 0.05945197 -Li 4.82726704 8.91969393 4.67761127 0.00022610 0.02538537 0.00486334 -Li 2.45538117 5.96342836 7.28692686 0.05167215 -0.02818643 -0.04512799 -16 -Lattice="5.05834099 5.67220902 -4.3670479 0.0 10.52601647 3.70111344 0.0 0.0 6.5672523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.4732203 stress="-0.0876672984529422 -0.010285610010818602 0.004282989715936317 -0.010285610010818602 -0.04382693331584033 -0.016350481251511218 0.004282989715936317 -0.016350481251511218 -0.06016395173203117" free_energy=-62.63781189 pbc="T T T" -Sc 0.52643981 10.26554583 8.14374661 0.02351638 -1.81423716 1.19802712 -Sc 3.79375574 7.76282889 -0.39976838 -2.05486388 -1.00546505 0.48533264 -Sc 0.84305685 1.82253619 2.31693992 2.81101072 -0.58020135 -0.91359051 -Sc 0.00000000 4.38584023 2.63667268 -1.99033473 2.43216505 1.47536516 -S 4.63681259 13.97120531 -0.91886607 -0.47999529 2.01887292 -0.78954665 -S 1.68611365 6.27657655 2.82280314 0.42168006 -0.34034669 -0.06927604 -S 0.00000000 6.14017624 4.34806691 0.71609271 0.18986283 -1.01534707 -S 1.26458525 4.04955637 0.92805846 1.17088436 -1.79694735 -2.45175273 -S 1.26458525 6.68106049 6.23150497 2.07416273 0.81942611 0.87751267 -S 4.21528414 12.62135318 1.87298366 -1.58434223 0.09634622 0.68989868 -S 2.52917049 2.83610451 -0.54171088 0.51784199 0.90933338 -0.09073977 -S 1.26458525 11.06690072 3.94273843 19.40137136 8.11735058 4.03678285 -Li 0.00000000 9.64884847 5.58177141 -0.32782401 -1.39294353 -0.26559128 -Li 2.95069889 10.32613292 0.46723538 0.92177620 0.68026529 0.00097625 -Li 3.79375574 7.76282889 2.88385777 -0.86494748 0.12275423 -0.10780764 -Li 0.00000000 0.00000000 0.00000000 -20.75602890 -8.45623546 -3.06024367 -16 -Lattice="5.24566035 5.65887008 -4.14657899 0.13680887 11.92525 5.48190604 0.10616551 0.81768731 7.37745148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.70387438 stress="0.0007783210189257057 9.409528140831551e-05 0.00038607329052844463 9.409528140831551e-05 -0.0002072042468290647 -6.739044784343916e-05 0.00038607329052844463 -6.739044784343916e-05 6.610719980866669e-05" free_energy=-76.96830229 pbc="T T T" -Sc 0.83371772 12.45282209 10.96288961 0.07298284 0.02421902 0.05228094 -Sc 3.44972023 8.22824534 0.34509941 0.05121158 0.04191705 0.15796433 -Sc 0.71636179 1.80568087 2.40241108 -0.05954336 -0.00338746 0.04730472 -Sc 0.82379000 5.13227691 4.02367994 0.01989534 0.00619341 -0.03122599 -S 4.54477792 15.84385271 0.48286667 0.00573329 -0.02835684 -0.04085641 -S 1.87620934 7.41358886 4.26734805 0.01457658 0.00678516 -0.00718900 -S 0.07664930 6.94581220 5.36741079 0.07325606 -0.07412725 0.03392057 -S 1.54314677 3.93445214 2.13307969 -0.15885592 -0.00929345 -0.03709516 -S 1.63392430 7.76012607 8.15712929 0.04042898 0.03025508 0.01792055 -S 5.01319764 14.44702025 3.69941183 -0.00438758 -0.01033076 -0.05461181 -S 3.93522470 3.01240605 -0.13357823 0.00507858 0.11597169 -0.10278540 -S 1.08722591 12.79303015 5.70252645 -0.03195564 -0.00284595 0.05285953 -Li 0.77540633 10.44606260 6.42417590 0.04886839 -0.02409773 -0.01255607 -Li 3.39678535 11.38120228 1.60204586 -0.00650412 -0.02059169 -0.03664256 -Li 3.18706919 9.38740380 4.28433829 -0.05209081 0.01458984 -0.00266580 -Li -1.39614679 0.10128141 0.37349109 -0.01869419 -0.06690012 -0.03662243 -16 -Lattice="5.24566035 5.65887008 -4.14657899 0.13680887 11.92525 5.48190604 0.10616551 0.81768731 7.37745148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.70387438 stress="0.0007783210189257057 9.409528140831551e-05 0.00038607329052844463 9.409528140831551e-05 -0.0002072042468290647 -6.739044784343916e-05 0.00038607329052844463 -6.739044784343916e-05 6.610719980866669e-05" free_energy=-76.96830229 pbc="T T T" -Sc 0.83371772 12.45282209 10.96288961 0.07298284 0.02421902 0.05228094 -Sc 3.44972023 8.22824534 0.34509941 0.05121158 0.04191705 0.15796433 -Sc 0.71636179 1.80568087 2.40241108 -0.05954336 -0.00338746 0.04730472 -Sc 0.82379000 5.13227691 4.02367994 0.01989534 0.00619341 -0.03122599 -S 4.54477792 15.84385271 0.48286667 0.00573329 -0.02835684 -0.04085641 -S 1.87620934 7.41358886 4.26734805 0.01457658 0.00678516 -0.00718900 -S 0.07664930 6.94581220 5.36741079 0.07325606 -0.07412725 0.03392057 -S 1.54314677 3.93445214 2.13307969 -0.15885592 -0.00929345 -0.03709516 -S 1.63392430 7.76012607 8.15712929 0.04042898 0.03025508 0.01792055 -S 5.01319764 14.44702025 3.69941183 -0.00438758 -0.01033076 -0.05461181 -S 3.93522470 3.01240605 -0.13357823 0.00507858 0.11597169 -0.10278540 -S 1.08722591 12.79303015 5.70252645 -0.03195564 -0.00284595 0.05285953 -Li 0.77540633 10.44606260 6.42417590 0.04886839 -0.02409773 -0.01255607 -Li 3.39678535 11.38120228 1.60204586 -0.00650412 -0.02059169 -0.03664256 -Li 3.18706919 9.38740380 4.28433829 -0.05209081 0.01458984 -0.00266580 -Li -1.39614679 0.10128141 0.37349109 -0.01869419 -0.06690012 -0.03662243 -4 -Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.15729481 stress="-0.8871589988501224 -0.3102433976672343 0.025131854720170935 -0.3102433976672343 -0.7440191308651007 -0.029107536207034386 0.025131854720170935 -0.029107536207034386 -0.31636539047543194" free_energy=-8.1773639 pbc="T T T" -Li 2.20233184 0.53942609 0.40972449 -2.47528944 0.06507880 -1.32118644 -S 0.72697133 1.71607427 1.85551290 -1.29862343 0.42692632 1.18748676 -S 2.29480486 2.39195255 1.60001485 2.65679833 -0.67433331 -6.33679928 -Sc 2.83340033 0.38205317 2.19499792 1.11711453 0.18232819 6.47049895 -4 -Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.68302415 stress="-0.7884898853468528 -0.24607658785030753 -1.4232862784262644e-05 -0.24607658785030753 -1.0024059385900135 1.8240042714771337e-05 -1.4232862784262644e-05 1.8240042714771337e-05 -0.28010582333046113" free_energy=-5.72897386 pbc="T T T" -Li 2.60168074 0.49026959 0.14322655 -0.00003108 -0.00007763 -0.00001344 -S 0.62159402 1.67974695 1.97243451 -0.00034677 -0.00082838 -0.00000372 -S 2.19909645 2.41382971 1.97240493 -0.00021462 -0.00003263 -0.00000060 -Sc 2.63513718 0.44565986 1.97218414 0.00059246 0.00093864 0.00001775 -4 -Lattice="3.54175041 -1.5e-07 -1.5e-07 0.0 3.82053061 -1.7e-07 0.0 0.0 3.65832961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.68302415 stress="-0.7884898853468528 -0.24607658785030753 -1.4232862784262644e-05 -0.24607658785030753 -1.0024059385900135 1.8240042714771337e-05 -1.4232862784262644e-05 1.8240042714771337e-05 -0.28010582333046113" free_energy=-5.72897386 pbc="T T T" -Li 2.60168074 0.49026959 0.14322655 -0.00003108 -0.00007763 -0.00001344 -S 0.62159402 1.67974695 1.97243451 -0.00034677 -0.00082838 -0.00000372 -S 2.19909645 2.41382971 1.97240493 -0.00021462 -0.00003263 -0.00000060 -Sc 2.63513718 0.44565986 1.97218414 0.00059246 0.00093864 0.00001775 -4 -Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.22526752 stress="-0.40435805475460856 0.0034565674833244952 0.011581803615842653 0.0034565674833244952 -0.5943713171114076 0.112745423840852 0.011581803615842653 0.112745423840852 -0.2417262667312041" free_energy=-16.22783895 pbc="T T T" -Li 2.18311477 0.48886190 0.93718171 -1.93098059 -2.74245216 -1.49362648 -S 1.23913932 2.18186735 1.64127586 6.42081020 1.42831468 1.62150417 -S 4.29331240 -0.46516522 2.08800617 1.17091307 -4.55085676 -5.59495337 -Sc 3.67111425 1.41959925 1.97329102 -5.66074268 5.86499423 5.46707568 -4 -Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.65408034 stress="-0.32305332000260834 -0.01699376765740408 -0.011861254547898097 -0.01699376765740408 -0.358811661359127 -0.05386401314288858 -0.011861254547898097 -0.05386401314288858 -0.2994189905420445" free_energy=-20.65424524 pbc="T T T" -Li 1.92103269 -0.08137378 1.54318481 -0.00374973 -0.00062461 0.00494113 -S 1.49244175 2.07907020 1.83152717 0.00027048 0.00079468 0.00819015 -S 4.29286517 -0.24519532 1.48433300 -0.00095022 -0.00085380 -0.00728308 -Sc 3.68034118 1.87266214 1.78070980 0.00442946 0.00068373 -0.00584820 -4 -Lattice="4.58889281 -0.51034307 0.19610155 0.0 3.37108261 -1.44488668 0.0 0.0 3.45735948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.65408034 stress="-0.32305332000260834 -0.01699376765740408 -0.011861254547898097 -0.01699376765740408 -0.358811661359127 -0.05386401314288858 -0.011861254547898097 -0.05386401314288858 -0.2994189905420445" free_energy=-20.65424524 pbc="T T T" -Li 1.92103269 -0.08137378 1.54318481 -0.00374973 -0.00062461 0.00494113 -S 1.49244175 2.07907020 1.83152717 0.00027048 0.00079468 0.00819015 -S 4.29286517 -0.24519532 1.48433300 -0.00095022 -0.00085380 -0.00728308 -Sc 3.68034118 1.87266214 1.78070980 0.00442946 0.00068373 -0.00584820 -4 -Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.8764265 stress="-0.6821820302709538 -0.6105995873548077 0.04069872566074583 -0.6105995873548077 -1.335910335366941 0.06858868322215877 0.04069872566074583 0.06858868322215877 -0.23810316458089212" free_energy=-7.89790466 pbc="T T T" -Li 3.05807475 3.53235920 0.01821959 0.36358709 -2.49337786 -0.08103313 -S 1.65554123 0.32051211 1.50316710 15.37861763 32.23488266 -2.63690264 -S 0.99061150 2.99889688 1.59685245 -17.87505007 -33.56646658 2.85943490 -Sc 3.59127483 1.19709178 1.47011754 2.13284535 3.82496177 -0.14149913 -4 -Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.88849217 stress="-0.7032276648047816 -0.14406154588921088 4.21329141392e-05 -0.14406154588921088 -0.5719478629718375 -8.695214884014366e-06 4.21329141392e-05 -8.695214884014366e-06 -0.24179513257194074" free_energy=-13.93936762 pbc="T T T" -Li 2.78226161 3.21901374 0.04481851 0.00133301 0.00005791 -0.00232423 -S 1.72457854 0.69877075 1.51454591 0.00010844 -0.00024284 0.00097550 -S 1.10432747 2.87254984 1.51449415 -0.00220883 0.00034335 0.00069022 -Sc 3.68433470 1.25852568 1.51449811 0.00076738 -0.00015842 0.00065851 -4 -Lattice="3.99030537 -1.7e-07 -1.7e-07 0.0 3.99030537 -1.7e-07 0.0 0.0 2.94023466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.88849217 stress="-0.7032276648047816 -0.14406154588921088 4.21329141392e-05 -0.14406154588921088 -0.5719478629718375 -8.695214884014366e-06 4.21329141392e-05 -8.695214884014366e-06 -0.24179513257194074" free_energy=-13.93936762 pbc="T T T" -Li 2.78226161 3.21901374 0.04481851 0.00133301 0.00005791 -0.00232423 -S 1.72457854 0.69877075 1.51454591 0.00010844 -0.00024284 0.00097550 -S 1.10432747 2.87254984 1.51449415 -0.00220883 0.00034335 0.00069022 -Sc 3.68433470 1.25852568 1.51449811 0.00076738 -0.00015842 0.00065851 -4 -Lattice="5.54059526 -2.4e-07 -2.4e-07 0.0 3.08461767 -1.3e-07 0.0 0.0 4.97726225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.22309743 stress="-0.04638452979228494 0.0037360600524873173 -0.01538141787869484 0.0037360600524873173 -0.16044966796584528 0.0051418249605256015 -0.01538141787869484 0.0051418249605256015 -0.06862065379227883" free_energy=-17.26285586 pbc="T T T" -Sc 3.05036730 0.60101418 4.77260165 -3.26613029 0.33622442 -6.56683782 -S 0.55405919 2.15923228 3.48408356 1.37178257 0.01522977 0.66788752 -S 3.87841668 2.15923220 0.99545219 2.25418678 -0.35813461 5.22445310 -Na 0.55405942 0.61692351 0.99545245 -0.35983905 0.00668041 0.67449721 -4 -Lattice="5.54059526 -2.4e-07 -2.4e-07 0.0 3.08461767 -1.3e-07 0.0 0.0 4.97726225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.15315046 stress="0.0019250672491151108 -5.822256347332166e-05 0.008999961803711773 -5.822256347332166e-05 -0.09197242599035184 -0.0001387160673266017 0.008999961803711773 -0.0001387160673266017 0.033416351783529905" free_energy=-20.18767514 pbc="T T T" -Sc 2.93607689 0.61188515 4.12942887 0.00161012 -0.00390339 0.00103788 -S 1.07354374 2.15827714 3.75164179 -0.00738425 -0.00202697 0.00014512 -S 3.57233558 2.15319953 1.02449408 0.00202425 0.00518346 -0.00167142 -Na 0.45494642 0.61304035 1.34202515 0.00374989 0.00074691 0.00048843 -4 -Lattice="5.1956209 0.00324481 -0.15345671 0.00229829 3.45668553 0.00190609 -0.13179751 0.00302508 5.19958961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73735352 stress="-2.1303319220172708e-05 1.0067803880414731e-05 -7.080861031622913e-06 1.0067803880414731e-05 -2.257218681791915e-05 1.624779045084416e-05 -7.080861031622913e-06 1.624779045084416e-05 -3.1780703412446155e-06" free_energy=-20.73737156 pbc="T T T" -Sc 2.61198426 0.69109275 4.35582967 0.00020056 -0.00023702 0.00029305 -S 0.92132827 2.42115412 3.75864987 0.00033432 -0.00047300 0.00006662 -S 3.34877811 2.41476313 0.84672107 -0.00013663 0.00095811 -0.00025069 -Na 0.38717962 0.68813071 1.52496015 -0.00039825 -0.00024809 -0.00010898 -4 -Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.71308676 stress="-0.6437866377833992 0.6093368434327362 -0.26014215762422394 0.6093368434327362 -0.8269762876382624 0.2917313005395217 -0.26014215762422394 0.2917313005395217 -0.32675627550887304" free_energy=-7.73468725 pbc="T T T" -Li 1.12506629 1.34005361 0.14871887 -1.52644577 2.89467501 0.43652869 -S 1.21112459 3.41062119 1.61228861 27.89721246 -36.56617948 13.63587685 -S 0.36597570 4.50622038 1.20618906 -25.63469402 33.30940067 -11.54796640 -Sc 2.52344254 0.50386254 1.74769290 -0.73607267 0.36210380 -2.52443915 -4 -Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.6663232 stress="-0.21005079613005426 -0.0008719940809661826 -0.012962534729554333 -0.0008719940809661826 -0.20146199739753437 -0.004611954683442102 -0.012962534729554333 -0.004611954683442102 -0.33173863797526215" free_energy=-21.67178247 pbc="T T T" -Li 0.41101691 2.44841019 0.86372427 -0.00546516 0.00317501 0.00683859 -S 1.92711402 2.25854593 2.35148078 0.00029702 -0.00269193 -0.00228378 -S 0.41366289 4.56076051 0.57281507 0.00051712 -0.00288733 -0.00161791 -Sc 2.47381533 0.49304104 0.92686934 0.00465102 0.00240425 -0.00293689 -4 -Lattice="3.60491791 -2.2e-07 -1.21463814 0.0 5.03862393 -2.2e-07 0.0 0.0 2.99148731" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.6663232 stress="-0.21005079613005426 -0.0008719940809661826 -0.012962534729554333 -0.0008719940809661826 -0.20146199739753437 -0.004611954683442102 -0.012962534729554333 -0.004611954683442102 -0.33173863797526215" free_energy=-21.67178247 pbc="T T T" -Li 0.41101691 2.44841019 0.86372427 -0.00546516 0.00317501 0.00683859 -S 1.92711402 2.25854593 2.35148078 0.00029702 -0.00269193 -0.00228378 -S 0.41366289 4.56076051 0.57281507 0.00051712 -0.00288733 -0.00161791 -Sc 2.47381533 0.49304104 0.92686934 0.00465102 0.00240425 -0.00293689 -4 -Lattice="7.08490344 -2.42313034 -0.44373698 0.0 4.27294895 -1.51641778 0.0 0.0 3.06302881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.03649579 stress="-0.02263082339317581 -0.021913123736925774 0.0012096965745463462 -0.021913123736925774 -0.04199596473103149 -0.012670522423341555 0.0012096965745463462 -0.012670522423341555 -0.11037206205249854" free_energy=-17.06589444 pbc="T T T" -Sc 5.60454206 -1.56063045 2.23911768 -1.11126744 3.97522995 0.88762444 -S 2.83396138 2.87640192 0.60184937 -0.38476633 0.64448945 0.11645819 -S 4.95943241 1.29487303 -0.75950257 0.09216284 -4.51722403 -0.85328418 -Na 1.31178036 1.07498201 2.14412017 1.40387093 -0.10249537 -0.15079846 -4 -Lattice="7.08490344 -2.42313034 -0.44373698 0.0 4.27294895 -1.51641778 0.0 0.0 3.06302881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.48675035 stress="0.008579486669288941 0.007678051795474059 0.0008345955574687662 0.007678051795474059 0.05201618030001402 3.637386118572927e-05 0.0008345955574687662 3.637386118572927e-05 -0.08516230896682923" free_energy=-20.49273231 pbc="T T T" -Sc 4.70427882 -1.47986234 2.83073142 0.00440572 0.00019591 0.00121558 -S 2.78997164 2.99308297 -0.07528923 -0.00048257 -0.00258774 -0.00422346 -S 5.86163762 1.08972121 0.00547928 -0.00704476 -0.00090275 0.00300262 -Na 1.35382813 1.08268471 1.46466317 0.00312162 0.00329458 0.00000526 -4 -Lattice="7.06225932 -2.2403061 -0.77621795 -0.17288713 3.26531831 -1.86649722 -0.12101482 -0.02373373 3.76263483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43839494 stress="-1.670949360541312e-05 1.1052277114840298e-06 -1.727482453599912e-05 1.1052277114840298e-06 -7.892438221752387e-06 -1.5244012228692237e-06 -1.727482453599912e-05 -1.5244012228692237e-06 -1.0644694085901869e-05" free_energy=-22.43839894 pbc="T T T" -Sc 4.57204424 -1.89537417 -0.23942800 -0.00006408 0.00049504 -0.00047411 -S 2.81666676 2.34505962 -0.25715303 -0.00025366 -0.00035512 0.00047723 -S 5.80943980 0.37953983 -0.17323558 0.00013856 -0.00012216 -0.00097418 -Na 0.90732913 1.14036414 1.61043295 0.00017918 -0.00001777 0.00097107 -4 -Lattice="2.82920647 -1.63344334 -1.4e-07 0.0 3.26688634 -1.4e-07 0.0 0.0 5.53634788" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.40847016 stress="-1.3587116723080324 0.16016717716294368 0.287618259146676 0.16016717716294368 -1.326457012678686 0.18277741820610147 0.287618259146676 0.18277741820610147 -0.8717553754545462" free_energy=2.39558761 pbc="T T T" -Li 1.97881612 -0.35049081 1.13463207 -3.62294613 -0.81914428 -8.00589105 -S 2.06561049 -0.09363043 3.45977680 -18.15377544 -6.95728813 31.00558704 -S 0.38142660 1.39055609 2.40947182 20.52122239 -8.23565310 -9.56171549 -Sc 2.26336518 1.30675466 2.21453926 1.25549918 16.01208551 -13.43798050 -4 -Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.47975422 stress="-0.33408752616345755 0.14227059050217794 -0.025095729514467275 0.14227059050217794 -0.7536091622452415 0.07763564680396566 -0.025095729514467275 0.07763564680396566 -0.22934471365368214" free_energy=-10.50046316 pbc="T T T" -Li 1.42865760 2.65989908 2.93218408 -2.82526823 -0.70006451 0.79042856 -S 0.44672694 0.26598638 1.80865653 5.91131845 -5.31999915 -0.09362959 -S 2.57376134 4.91160174 1.38065877 1.92016176 4.91870740 1.04045690 -Sc 2.52250239 2.93826674 1.38765493 -5.00621199 1.10135627 -1.73725588 -4 -Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.01078381 stress="-0.2608112372725493 -0.04542200737747777 -0.019808033669941816 -0.04542200737747777 -0.18257362772772276 0.03213259814282768 -0.019808033669941816 0.03213259814282768 -0.26694929892088964" free_energy=-18.04482633 pbc="T T T" -Li 0.56010819 2.27900595 3.18785598 0.00077710 -0.00097719 -0.00002791 -S 1.07860711 0.70583615 1.05954128 -0.00303492 -0.00025236 0.00196720 -S 3.19597720 4.95871016 1.82142843 0.00077429 0.00113208 -0.00250683 -Sc 2.13695575 2.83220167 1.44032861 0.00148354 0.00009748 0.00056754 -4 -Lattice="3.15312799 1.10658465 -0.18795535 0.0 5.13249755 -0.61327626 0.0 0.0 3.30660046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.01078381 stress="-0.2608112372725493 -0.04542200737747777 -0.019808033669941816 -0.04542200737747777 -0.18257362772772276 0.03213259814282768 -0.019808033669941816 0.03213259814282768 -0.26694929892088964" free_energy=-18.04482633 pbc="T T T" -Li 0.56010819 2.27900595 3.18785598 0.00077710 -0.00097719 -0.00002791 -S 1.07860711 0.70583615 1.05954128 -0.00303492 -0.00025236 0.00196720 -S 3.19597720 4.95871016 1.82142843 0.00077429 0.00113208 -0.00250683 -Sc 2.13695575 2.83220167 1.44032861 0.00148354 0.00009748 0.00056754 -4 -Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.70208081 stress="-0.7851433102874047 -0.20830593360759145 -0.003740418635623122 -0.20830593360759145 -0.8830650925011926 -0.0641430414573679 -0.003740418635623122 -0.0641430414573679 -0.10779391592530221" free_energy=-10.72531684 pbc="T T T" -Li 0.96996546 2.01421123 0.74389084 -1.50343243 1.99980316 -1.99834008 -S 3.02225136 2.82613316 2.16102759 2.89405975 8.98687313 8.23278842 -S 1.01022849 0.15307595 1.85132707 -7.77282572 -2.71008758 1.69815463 -Sc 2.64346238 1.13291256 1.51055010 6.38219840 -8.27658871 -7.93260297 -4 -Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50685032 stress="-0.29247149605517453 2.390497995213288e-09 1.6405756805311138e-05 2.390497995213288e-09 -0.2923102290845761 -2.16706944473222e-05 1.6405756805311138e-05 -2.16706944473222e-05 -0.10257492918473624" free_energy=-21.50960196 pbc="T T T" -Li 0.96761263 2.47562740 0.62230465 -0.00200172 0.00019111 0.00097590 -S 2.85557894 2.47571500 3.06356923 0.00019687 -0.00089485 0.00073460 -S 0.96724402 0.58754425 1.95813929 0.00109597 -0.00033987 -0.00095264 -Sc 2.85547210 0.58744624 0.62278251 0.00070888 0.00104362 -0.00075786 -4 -Lattice="3.77637483 -1.7e-07 -1.7e-07 0.0 3.77637483 -1.7e-07 0.0 0.0 3.77637483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.50685032 stress="-0.29247149605517453 2.390497995213288e-09 1.6405756805311138e-05 2.390497995213288e-09 -0.2923102290845761 -2.16706944473222e-05 1.6405756805311138e-05 -2.16706944473222e-05 -0.10257492918473624" free_energy=-21.50960196 pbc="T T T" -Li 0.96761263 2.47562740 0.62230465 -0.00200172 0.00019111 0.00097590 -S 2.85557894 2.47571500 3.06356923 0.00019687 -0.00089485 0.00073460 -S 0.96724402 0.58754425 1.95813929 0.00109597 -0.00033987 -0.00095264 -Sc 2.85547210 0.58744624 0.62278251 0.00070888 0.00104362 -0.00075786 -4 -Lattice="3.85849251 -1.5e-07 0.37858283 0.0 3.74292018 -1.6e-07 0.0 0.0 5.09584423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.48871742 stress="-0.08861634677274652 -0.005935535200389812 -0.06138062591432367 -0.005935535200389812 -0.278857366946794 -0.01074366798674485 -0.06138062591432367 -0.01074366798674485 -0.02942765963995772" free_energy=-15.51735574 pbc="T T T" -Sc 2.98354337 0.06187256 0.93084128 0.08148083 -1.07404610 -1.49786066 -Li 2.02268941 0.95100501 2.96210772 4.81513225 0.86426218 3.55422379 -S 0.40690041 1.10176556 2.29749772 -4.78827208 -0.10640723 -4.02030147 -S 0.77169850 2.99433619 3.13322323 -0.10834100 0.31619115 1.96393834 -4 -Lattice="3.85849251 -1.5e-07 0.37858283 0.0 3.74292018 -1.6e-07 0.0 0.0 5.09584423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.72671496 stress="-0.07295243762303688 -0.00023850774941978233 0.003991658295954084 -0.00023850774941978233 -0.08612807319651035 -0.0005091046638745211 0.003991658295954084 -0.0005091046638745211 -0.0724952212771672" free_energy=-23.72671496 pbc="T T T" -Sc 3.61007292 -0.60913266 0.62274285 -0.00506765 0.00698537 0.00194729 -Li 1.52685542 1.29248575 2.99176393 0.00601005 -0.00617120 0.00240546 -S -0.51634208 1.26242902 3.92221081 0.00464472 0.00658131 -0.00137892 -S 1.56424544 3.16319722 1.78695241 -0.00558713 -0.00739547 -0.00297384 -4 -Lattice="4.03598355 1.76e-06 0.23311053 -6.842e-05 4.0286501 -0.00010495 -0.22637744 0.00014449 5.48038224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.39700533 stress="1.4728220156038369e-05 -1.5113065367231203e-06 -5.5236731613154254e-06 -1.5113065367231203e-06 4.227380372469857e-06 8.794536018734547e-07 -5.5236731613154254e-06 8.794536018734547e-07 4.466305341808668e-06" free_energy=-24.39700533 pbc="T T T" -Sc 3.63098206 3.38897200 0.50098041 -0.00083436 0.00024173 -0.00022398 -Li 1.50107659 1.37497287 3.12420166 0.00072720 -0.00025724 0.00011034 -S 3.44764951 1.37476805 4.60314663 0.00038178 0.00000680 -0.00069830 -S 1.53821213 3.38918170 1.75280612 -0.00027462 0.00000870 0.00081194 -4 -Lattice="3.27676665 -1.4e-07 -1.4e-07 0.0 3.27676665 -1.4e-07 0.0 0.0 6.60154723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.69792781 stress="-0.3826778869135275 0.03362091164649705 -0.03275223930917068 0.03362091164649705 -0.4971319342322537 -0.03758730495014349 -0.03275223930917068 -0.03758730495014349 -0.2876209419407851" free_energy=-9.73435194 pbc="T T T" -Sc 2.08153534 0.33996301 4.57234571 -1.33559385 4.08456570 7.51444153 -Li 1.69013933 1.00902690 2.51468562 -3.65602101 -1.31087023 -3.79085172 -S 0.23940339 2.36070186 3.63834217 4.45271982 -5.47622480 6.44346792 -S 1.96605999 2.62141340 2.64061909 0.53889504 2.70252933 -10.16705773 -4 -Lattice="3.27676665 -1.4e-07 -1.4e-07 0.0 3.27676665 -1.4e-07 0.0 0.0 6.60154723" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.29536499 stress="-0.167296475438621 -5.013804280822021e-08 7.238746246471256e-06 -5.013804280822021e-08 -0.16729387116893824 -1.0718412550187676e-05 7.238746246471256e-06 -1.0718412550187676e-05 0.06376565658472004" free_energy=-22.36225304 pbc="T T T" -Sc 2.30871269 -0.04819888 5.00889449 0.00741780 -0.00521223 -0.00298574 -Li 0.68002529 1.57473194 1.64003694 -0.00317386 0.00742350 0.00054685 -S 0.67047040 1.59025451 4.99117970 0.00032427 -0.00685037 0.00265589 -S 2.31792971 3.21431760 1.72588140 -0.00456821 0.00463909 -0.00021700 -4 -Lattice="3.53200118 3.5e-07 -2.276e-05 5e-07 3.53199373 3.401e-05 -4.457e-05 6.718e-05 6.22943441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.65310793 stress="-0.017049213747957846 -4.1455479463204015e-07 8.204675957283822e-06 -4.1455479463204015e-07 -0.017046343646159888 -1.2872301175947854e-05 8.204675957283822e-06 -1.2872301175947854e-05 0.08184334632502958" free_energy=-23.69381188 pbc="T T T" -Sc 2.48877207 3.47982314 4.72539300 0.00475367 -0.00717117 -0.05836082 -Li 0.73286040 1.69766991 1.54861563 -0.00277872 0.00514128 0.04025304 -S 0.72279492 1.71381898 4.71098505 0.00644625 -0.01046151 0.05653471 -S 2.49819426 3.46505309 1.62764981 -0.00842120 0.01249140 -0.03842693 -4 -Lattice="4.31204901 -1.9e-07 -1.9e-07 0.0 4.31204901 -1.9e-07 0.0 0.0 4.31204901" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.69770087 stress="0.06590110070216798 0.005520604448455575 -0.007175829656195668 0.005520604448455575 -0.1319205142092659 -0.02588171883902202 -0.007175829656195668 -0.02588171883902202 -0.18088408237744272" free_energy=-15.71437661 pbc="T T T" -Na 1.26538173 0.55296870 2.91314611 -0.51649498 -0.28039149 1.73568229 -S 1.72481960 2.58722933 3.88084392 1.92808408 -0.16669571 -0.90917704 -S 1.29361470 -0.00000006 0.86240975 -1.14106903 -0.07555136 -0.09594698 -Sc 3.44963908 2.15602444 1.29361471 -0.27052007 0.52263856 -0.73055827 -4 -Lattice="4.31204901 -1.9e-07 -1.9e-07 0.0 4.31204901 -1.9e-07 0.0 0.0 4.31204901" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.66127594 stress="0.08239049318675466 -0.0001625904451594904 0.000152224671633406 -0.0001625904451594904 -0.19060891628009954 -0.021456336026695316 0.000152224671633406 -0.021456336026695316 -0.19040475897574652" free_energy=-15.71271194 pbc="T T T" -Na 1.39456714 0.43053708 3.12943400 0.00584420 -0.00439754 0.00398784 -S 1.39305284 2.52332905 3.76826130 -0.00446407 0.00121205 -0.00250247 -S 1.39352954 -0.20809338 1.03646268 0.00091206 0.00248538 0.00139826 -Sc 3.55230556 2.55044967 1.01585651 -0.00229219 0.00070011 -0.00288363 -4 -Lattice="3.54377914 0.00150752 -0.00100441 0.00067864 5.48553013 -0.12511659 -0.00025374 -0.12290643 5.46629722" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.60852812 stress="-8.839774476878948e-06 -4.307939530757632e-06 -1.7178880057716046e-06 -4.307939530757632e-06 -2.312794327350604e-05 -7.418027354603126e-06 -1.7178880057716046e-06 -7.418027354603126e-06 8.644277928038033e-06" free_energy=-20.60852949 pbc="T T T" -Na 1.14766233 0.20309012 4.21542217 -0.00055138 0.00060065 0.00013856 -S 1.14550972 2.86820154 4.62330563 0.00036634 0.00003229 -0.00033908 -S 1.14545433 5.27015239 1.42980454 -0.00010045 -0.00051865 -0.00000749 -Sc 2.91795873 3.62922414 0.79662957 0.00028549 -0.00011429 0.00020801 -4 -Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12881382 stress="-0.07655983783407858 0.003969037481538565 0.012151267667530306 0.003969037481538565 -0.18763869019627127 -0.016742678479858143 0.012151267667530306 -0.016742678479858143 0.04930461796437668" free_energy=-20.13790412 pbc="T T T" -Sc 0.40609649 0.05932923 1.13263363 0.32686227 0.23540207 0.79221892 -Li 3.18528034 2.19123596 2.07586408 1.09887802 -0.88386135 -2.09935998 -S 2.36978514 0.52896344 2.67620073 0.19879471 -0.33445593 1.29621237 -S 0.00000000 1.64932885 2.86554053 -1.62453500 0.98291521 0.01092868 -4 -Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.14710824 stress="-0.04214622695984854 1.9476903853720247e-05 -0.0013074218614886933 1.9476903853720247e-05 -0.1519697969119186 -4.961864938480071e-05 -0.0013074218614886933 -4.961864938480071e-05 0.013841808644621562" free_energy=-21.17584354 pbc="T T T" -Sc 0.61776685 0.28148837 1.27320790 0.00205636 0.00397186 -0.00291279 -Li 3.21499607 1.93303613 1.85167003 0.00506652 -0.00379796 0.00293050 -S 2.42014290 0.28331661 2.94941276 -0.00153043 0.00017842 -0.00125208 -S -0.29174380 1.93101636 2.67594821 -0.00559245 -0.00035232 0.00123436 -4 -Lattice="4.70413386 -3.5e-07 -2.58446242 0.0 3.2986577 -1.4e-07 0.0 0.0 4.77590076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.14710824 stress="-0.04214622695984854 1.9476903853720247e-05 -0.0013074218614886933 1.9476903853720247e-05 -0.1519697969119186 -4.961864938480071e-05 -0.0013074218614886933 -4.961864938480071e-05 0.013841808644621562" free_energy=-21.17584354 pbc="T T T" -Sc 0.61776685 0.28148837 1.27320790 0.00205636 0.00397186 -0.00291279 -Li 3.21499607 1.93303613 1.85167003 0.00506652 -0.00379796 0.00293050 -S 2.42014290 0.28331661 2.94941276 -0.00153043 0.00017842 -0.00125208 -S -0.29174380 1.93101636 2.67594821 -0.00559245 -0.00035232 0.00123436 -4 -Lattice="4.61995866 -2e-07 -2e-07 0.0 4.61995866 -2e-07 0.0 0.0 3.46067719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.98647723 stress="-0.08646028782446706 0.03740943852998707 -0.0714099545547432 0.03740943852998707 -0.1833656796423028 -0.01919182641339913 -0.0714099545547432 -0.01919182641339913 -0.0921459903504791" free_energy=-19.99034187 pbc="T T T" -Sc 4.60106779 3.99887667 2.76278389 3.31794313 0.74848744 5.28518187 -Li 1.91843830 2.09413459 1.78292974 0.17144492 -0.18527592 -0.24139291 -S 3.11875470 0.03835966 1.43004775 -6.48475488 1.41863887 -2.91251889 -S 4.15796279 2.30997952 1.38427115 2.99536683 -1.98185039 -2.13127006 -4 -Lattice="4.61995866 -2e-07 -2e-07 0.0 4.61995866 -2e-07 0.0 0.0 3.46067719" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.10347855 stress="0.011903794321051176 3.0043360622729168e-05 -3.3656651395321625e-06 3.0043360622729168e-05 -0.030653302365301872 0.00045392006758709534 -3.3656651395321625e-06 0.00045392006758709534 0.01991053867336522" free_energy=-23.10987592 pbc="T T T" -Sc 4.60501166 4.10528929 3.14992883 0.00554361 0.00303755 -0.00612220 -Li 2.29475490 2.16872353 1.37875886 -0.00518300 -0.00348909 0.00682222 -S 2.29281013 -0.12343791 1.41570937 -0.00429254 0.00118377 -0.00314336 -S 4.60364688 2.29077553 1.41563546 0.00393193 -0.00073223 0.00244334 -4 -Lattice="3.8024573 0.00175292 0.00937814 -0.00222643 6.14087906 0.03535705 -0.00799457 -0.01824736 3.40524251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.91347026 stress="-9.011103902384444e-06 9.074967023760481e-07 8.360776100522163e-06 9.074967023760481e-07 -4.752622089940311e-06 -1.0832919276611131e-05 8.360776100522163e-06 -1.0832919276611131e-05 -3.7169996882281313e-06" free_energy=-23.91351051 pbc="T T T" -Sc 3.77990651 5.29375398 3.12761540 0.00033995 -0.00015188 0.00028966 -Li 1.88442797 2.33018119 1.40202581 -0.00031090 -0.00010711 -0.00081063 -S 1.88229353 6.18302728 1.42495026 0.00027616 0.00029179 -0.00032865 -S 3.78505778 3.52064208 1.41551053 -0.00030521 -0.00003280 0.00084961 -4 -Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.57405901 stress="-0.5009977054397423 0.0032750754828640176 0.02335685814171631 0.0032750754828640176 -0.5714079716085694 -0.00839360351125653 0.02335685814171631 -0.00839360351125653 -0.18842154105286021" free_energy=-16.5863144 pbc="T T T" -Li 2.98204697 3.25894112 2.64204280 1.11184192 -3.28361171 3.47481703 -S 1.46198262 3.47026791 1.43520647 -4.35088809 -3.91798872 -3.19424728 -S 1.44724922 1.26066364 2.05241878 -3.42058638 4.41692726 5.28472602 -Sc 2.89659416 0.00000012 1.36762641 6.65963255 2.78467317 -5.56529577 -4 -Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.63084371 stress="-0.12101669230648658 3.4601927952436644e-06 2.5365493087589564e-07 3.4601927952436644e-06 -0.20659021310941852 2.184252943506689e-05 2.5365493087589564e-07 2.184252943506689e-05 -0.16638978789797107" free_energy=-22.64586488 pbc="T T T" -Li 3.00214000 2.94362173 2.72858265 -0.00207740 0.00256638 0.00110609 -S 1.39225258 3.52835561 1.01908539 0.00048920 -0.00021919 0.00174047 -S 1.39225403 1.13589137 2.72957812 -0.00155664 -0.00185562 -0.00160819 -Sc 3.00122638 0.38200413 1.02004833 0.00314484 -0.00049157 -0.00123837 -4 -Lattice="3.21843795 -1.4e-07 -1.4e-07 0.0 4.94696391 -2.2e-07 0.0 0.0 3.41906573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.63084371 stress="-0.12101669230648658 3.4601927952436644e-06 2.5365493087589564e-07 3.4601927952436644e-06 -0.20659021310941852 2.184252943506689e-05 2.5365493087589564e-07 2.184252943506689e-05 -0.16638978789797107" free_energy=-22.64586488 pbc="T T T" -Li 3.00214000 2.94362173 2.72858265 -0.00207740 0.00256638 0.00110609 -S 1.39225258 3.52835561 1.01908539 0.00048920 -0.00021919 0.00174047 -S 1.39225403 1.13589137 2.72957812 -0.00155664 -0.00185562 -0.00160819 -Sc 3.00122638 0.38200413 1.02004833 0.00314484 -0.00049157 -0.00123837 -4 -Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.22138997 stress="-0.6736772940994846 -0.20720048565197488 -0.10743753893004006 -0.20720048565197488 -0.6592710996697625 -0.06331869075666892 -0.10743753893004006 -0.06331869075666892 -0.14704532306954007" free_energy=-12.25458795 pbc="T T T" -Li 2.31274603 3.47904310 0.61874935 0.70831102 1.06535613 -1.88769533 -S 0.63008642 2.75867755 1.80205730 11.24575135 10.32625916 6.23293387 -S 2.73301451 1.81941755 1.61557433 -12.02314655 -13.38175008 -6.48591149 -Sc 1.00901663 0.43928571 2.17571923 0.06908419 1.99013480 2.14067295 -4 -Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.54293304 stress="-0.205261419428147 -3.863806224378031e-07 0.044874405709465714 -3.863806224378031e-07 -0.35759047563303453 8.496709927774775e-06 0.044874405709465714 8.496709927774775e-06 -0.17696928416570243" free_energy=-22.55909794 pbc="T T T" -Li 2.39901066 3.22256071 0.50336953 -0.00297432 0.00025674 0.00069862 -S 0.71534446 3.22203368 2.19425213 0.00763137 0.00283065 -0.00046059 -S 2.60213806 1.02623199 0.88337926 -0.00316370 -0.00174045 -0.00135956 -Sc 0.96837045 1.02559751 2.63109931 -0.00149335 -0.00134694 0.00112154 -4 -Lattice="3.36338877 -1.4e-07 0.18512159 0.0 4.3928566 -1.9e-07 0.0 0.0 3.5336379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.54293304 stress="-0.205261419428147 -3.863806224378031e-07 0.044874405709465714 -3.863806224378031e-07 -0.35759047563303453 8.496709927774775e-06 0.044874405709465714 8.496709927774775e-06 -0.17696928416570243" free_energy=-22.55909794 pbc="T T T" -Li 2.39901066 3.22256071 0.50336953 -0.00297432 0.00025674 0.00069862 -S 0.71534446 3.22203368 2.19425213 0.00763137 0.00283065 -0.00046059 -S 2.60213806 1.02623199 0.88337926 -0.00316370 -0.00174045 -0.00135956 -Sc 0.96837045 1.02559751 2.63109931 -0.00149335 -0.00134694 0.00112154 -4 -Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.5843478 stress="-0.9239280742911213 0.16423532017875267 -0.03232165687459768 0.16423532017875267 -0.9953649521572148 -0.016981143886880014 -0.03232165687459768 -0.016981143886880014 -0.26193584198629194" free_energy=-8.60205199 pbc="T T T" -Li 3.58327262 2.65215444 0.54836960 1.03203503 -0.76130534 -4.07024816 -S 3.60017481 0.09191874 2.14456604 4.95043554 0.19511058 3.28740341 -S 1.77156115 3.41381068 1.88543186 -5.78571454 4.70208977 -8.52404142 -Sc 2.53374647 1.76399254 2.49150031 -0.19675604 -4.13589501 9.30688617 -4 -Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.39015005 stress="-0.9885949756644958 -2.814096736568733e-06 3.3338671471394374e-05 -2.814096736568733e-06 -0.04908511548541503 -8.868745689788561e-05 3.3338671471394374e-05 -8.868745689788561e-05 -0.011471275233577544" free_energy=-14.43891669 pbc="T T T" -Li 4.22990963 3.30249754 -0.15283912 -0.00326201 0.00430872 -0.00057083 -S 3.32762618 -0.22399716 1.86959917 0.00113265 0.00212879 -0.00609052 -S 1.51155322 3.30377581 1.86977737 -0.00030523 -0.00440421 -0.00025804 -Sc 2.41966602 1.53960026 3.48333043 0.00243459 -0.00203329 0.00691939 -4 -Lattice="3.61963782 -1.6e-07 -1.6e-07 0.0 3.52798489 -1.5e-07 0.0 0.0 4.1525002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.39015005 stress="-0.9885949756644958 -2.814096736568733e-06 3.3338671471394374e-05 -2.814096736568733e-06 -0.04908511548541503 -8.868745689788561e-05 3.3338671471394374e-05 -8.868745689788561e-05 -0.011471275233577544" free_energy=-14.43891669 pbc="T T T" -Li 4.22990963 3.30249754 -0.15283912 -0.00326201 0.00430872 -0.00057083 -S 3.32762618 -0.22399716 1.86959917 0.00113265 0.00212879 -0.00609052 -S 1.51155322 3.30377581 1.86977737 -0.00030523 -0.00440421 -0.00025804 -Sc 2.41966602 1.53960026 3.48333043 0.00243459 -0.00203329 0.00691939 -16 -Lattice="6.41989652 -2.8e-07 -2.8e-07 0.0 5.12516174 -2.2e-07 0.0 0.0 11.06710543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.68321322 stress="-0.01966221053348677 0.011912653899836511 0.0039846752643365 0.011912653899836511 0.010801994471345116 -0.008800902014759946 0.0039846752643365 -0.008800902014759946 -0.015352191019812939" free_energy=-75.80587368 pbc="T T T" -Sc 1.00669839 3.93433175 2.78891312 -0.37090454 -1.38813207 -0.18276627 -Sc 0.00000000 1.28129044 1.84451755 -0.42238177 1.75127927 -0.22864043 -Sc 2.13996549 4.27096801 5.53355244 1.40087496 -0.85557723 4.30830736 -Sc 5.34991375 0.85419341 10.14484641 -0.71518559 0.48918279 -1.76249913 -S 5.34991375 3.41677428 9.22258744 1.16213132 0.00910752 0.68459793 -S 4.27993103 2.98967748 6.45581115 -0.70082056 -0.84345570 -0.62909426 -S 2.13996549 3.84387121 8.30032881 -0.77088618 0.70797657 -0.39655281 -S 0.53499136 0.42709677 6.45581142 -0.93970110 1.24859119 -0.15126429 -S 3.74493962 1.70838707 8.30032884 0.10795497 0.24686279 -0.11230511 -S 4.27993103 2.13548389 0.92225847 1.80331588 -1.93192983 0.04914839 -S 3.20994826 3.41677437 3.68903482 1.08333725 0.28105384 -1.01317565 -S 2.13996549 2.98967757 0.92225853 -2.65831228 -0.13750894 -0.72749578 -Li 1.60497413 1.70838716 4.61129382 -0.21893170 -0.31798224 0.02960043 -Li 2.13996549 1.28129034 10.14484653 0.03955756 0.24716694 -0.39851450 -Li 5.34991375 -0.00000023 4.61129373 -0.24511804 0.05446987 0.72467285 -Li 2.67495690 0.42709668 1.84451747 1.44506982 0.43889523 -0.19401873 -16 -Lattice="6.41989652 -2.8e-07 -2.8e-07 0.0 5.12516174 -2.2e-07 0.0 0.0 11.06710543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.68321322 stress="-0.01966221053348677 0.011912653899836511 0.0039846752643365 0.011912653899836511 0.010801994471345116 -0.008800902014759946 0.0039846752643365 -0.008800902014759946 -0.015352191019812939" free_energy=-75.80587368 pbc="T T T" -Sc 1.00669839 3.93433175 2.78891312 -0.37090454 -1.38813207 -0.18276627 -Sc 0.00000000 1.28129044 1.84451755 -0.42238177 1.75127927 -0.22864043 -Sc 2.13996549 4.27096801 5.53355244 1.40087496 -0.85557723 4.30830736 -Sc 5.34991375 0.85419341 10.14484641 -0.71518559 0.48918279 -1.76249913 -S 5.34991375 3.41677428 9.22258744 1.16213132 0.00910752 0.68459793 -S 4.27993103 2.98967748 6.45581115 -0.70082056 -0.84345570 -0.62909426 -S 2.13996549 3.84387121 8.30032881 -0.77088618 0.70797657 -0.39655281 -S 0.53499136 0.42709677 6.45581142 -0.93970110 1.24859119 -0.15126429 -S 3.74493962 1.70838707 8.30032884 0.10795497 0.24686279 -0.11230511 -S 4.27993103 2.13548389 0.92225847 1.80331588 -1.93192983 0.04914839 -S 3.20994826 3.41677437 3.68903482 1.08333725 0.28105384 -1.01317565 -S 2.13996549 2.98967757 0.92225853 -2.65831228 -0.13750894 -0.72749578 -Li 1.60497413 1.70838716 4.61129382 -0.21893170 -0.31798224 0.02960043 -Li 2.13996549 1.28129034 10.14484653 0.03955756 0.24716694 -0.39851450 -Li 5.34991375 -0.00000023 4.61129373 -0.24511804 0.05446987 0.72467285 -Li 2.67495690 0.42709668 1.84451747 1.44506982 0.43889523 -0.19401873 -16 -Lattice="6.60273418 -3.81209087 -3.3e-07 0.0 7.62418097 -3.3e-07 0.0 0.0 6.32862112" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.44945826 stress="-0.009072075132854168 -0.0115795212894421 0.010706997678841677 -0.0115795212894421 -0.04912964424028126 -0.0075948256465783025 0.010706997678841677 -0.0075948256465783025 -0.03725856467072472" free_energy=-73.55824329 pbc="T T T" -Sc 4.69820793 3.12372986 4.24626285 -0.62550613 -0.39183575 -1.35805408 -Sc 2.75113926 2.22371928 -0.00000030 -1.22092721 -0.74934932 -0.35986326 -Sc 3.30136709 -1.90604544 3.69169547 0.86853112 2.63538739 0.13271805 -Sc 4.95205063 0.31767394 5.27385053 0.60247763 -0.41275942 0.66126227 -S 1.65068354 -0.95302272 2.10954027 1.20557252 -0.01791541 0.85786638 -S 0.55022783 1.58837102 1.05477010 0.67580077 0.21006592 -0.37393837 -S 6.05250635 2.85906747 2.10953977 -1.77411572 0.63051071 1.19259986 -S 6.05250635 0.31767384 1.05476974 -0.68126990 0.45821673 0.81650380 -S 5.50227846 -0.63534875 3.16431018 -1.70107655 -0.59970640 -0.86708901 -S 2.20091137 3.81209039 4.21908044 1.09004492 -1.74464092 -0.92004551 -S 0.55022783 2.85906787 5.27385075 0.61284316 -1.69372815 0.66741546 -S 1.65068354 6.03580986 -0.00000039 1.31156016 -0.06459249 -1.37555176 -Li 2.75113926 0.95302242 3.69169538 -0.22943367 0.45926979 -1.15379639 -Li 4.40182281 -2.54139393 -0.00000022 0.58813077 0.43705147 0.75988923 -Li 2.75113926 4.12976452 1.58215489 -1.18305408 0.65611621 0.80460938 -Li 0.55022783 0.31767416 4.74646579 0.46042221 0.18790964 0.51547395 -16 -Lattice="6.60273418 -3.81209087 -3.3e-07 0.0 7.62418097 -3.3e-07 0.0 0.0 6.32862112" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.44945826 stress="-0.009072075132854168 -0.0115795212894421 0.010706997678841677 -0.0115795212894421 -0.04912964424028126 -0.0075948256465783025 0.010706997678841677 -0.0075948256465783025 -0.03725856467072472" free_energy=-73.55824329 pbc="T T T" -Sc 4.69820793 3.12372986 4.24626285 -0.62550613 -0.39183575 -1.35805408 -Sc 2.75113926 2.22371928 -0.00000030 -1.22092721 -0.74934932 -0.35986326 -Sc 3.30136709 -1.90604544 3.69169547 0.86853112 2.63538739 0.13271805 -Sc 4.95205063 0.31767394 5.27385053 0.60247763 -0.41275942 0.66126227 -S 1.65068354 -0.95302272 2.10954027 1.20557252 -0.01791541 0.85786638 -S 0.55022783 1.58837102 1.05477010 0.67580077 0.21006592 -0.37393837 -S 6.05250635 2.85906747 2.10953977 -1.77411572 0.63051071 1.19259986 -S 6.05250635 0.31767384 1.05476974 -0.68126990 0.45821673 0.81650380 -S 5.50227846 -0.63534875 3.16431018 -1.70107655 -0.59970640 -0.86708901 -S 2.20091137 3.81209039 4.21908044 1.09004492 -1.74464092 -0.92004551 -S 0.55022783 2.85906787 5.27385075 0.61284316 -1.69372815 0.66741546 -S 1.65068354 6.03580986 -0.00000039 1.31156016 -0.06459249 -1.37555176 -Li 2.75113926 0.95302242 3.69169538 -0.22943367 0.45926979 -1.15379639 -Li 4.40182281 -2.54139393 -0.00000022 0.58813077 0.43705147 0.75988923 -Li 2.75113926 4.12976452 1.58215489 -1.18305408 0.65611621 0.80460938 -Li 0.55022783 0.31767416 4.74646579 0.46042221 0.18790964 0.51547395 -16 -Lattice="8.43158513 -3.7e-07 -3.7e-07 0.0 9.16698643 -4e-07 0.0 0.0 4.35507611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.69801798 stress="-0.09178212345064324 -0.049720216745032665 -0.029271961624669343 -0.049720216745032665 -0.10481541482995031 -0.04544967747291199 -0.029271961624669343 -0.04544967747291199 -0.0026039204765807055" free_energy=-60.83304213 pbc="T T T" -Sc 4.08011807 7.76709071 1.14013354 -3.38878597 -2.36134816 -1.04732177 -Sc 3.51316050 1.52783095 1.45169180 0.95020057 -1.41434862 -0.19401640 -Sc 0.70263207 2.29174658 1.81461493 -1.99706929 -0.80167154 -0.27709415 -Sc 7.72895306 4.58349288 1.81461452 0.21222483 1.05296224 -0.13976450 -S 7.72895306 8.40307059 3.99215241 -25.85066940 -27.43111141 -15.53369500 -S 7.72895306 6.87523948 2.17753742 -0.40757087 -0.12223029 0.93173524 -S 1.40526422 7.63915527 -0.00000039 2.18669969 -0.47170831 -0.29811060 -S 2.81052835 5.34740860 -0.00000036 0.45671065 -0.04473836 0.67541365 -S 4.21579257 2.29174642 3.62922979 -0.06458802 0.66766632 -0.16547330 -S 7.72895306 3.05566177 3.99215264 0.23152864 0.50000162 0.09270120 -S 5.62105678 6.11132407 1.08876851 1.56621936 -2.24600680 0.22352860 -S 5.62105678 -0.00000025 1.81461481 0.44917550 2.32587803 0.51215226 -Li 5.62105678 3.05566187 1.45169164 0.05628932 -0.25958312 -0.37064231 -Li 2.10789628 0.76391541 3.62922995 0.28159328 -0.73934666 0.05112743 -Li 2.81052835 3.81957759 2.17753776 0.42609444 2.36325092 0.80872669 -Li 0.00000000 0.00000000 0.00000000 24.89194727 28.98233414 14.73073294 -16 -Lattice="8.43158513 -3.7e-07 -3.7e-07 0.0 9.16698643 -4e-07 0.0 0.0 4.35507611" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.69801798 stress="-0.09178212345064324 -0.049720216745032665 -0.029271961624669343 -0.049720216745032665 -0.10481541482995031 -0.04544967747291199 -0.029271961624669343 -0.04544967747291199 -0.0026039204765807055" free_energy=-60.83304213 pbc="T T T" -Sc 4.08011807 7.76709071 1.14013354 -3.38878597 -2.36134816 -1.04732177 -Sc 3.51316050 1.52783095 1.45169180 0.95020057 -1.41434862 -0.19401640 -Sc 0.70263207 2.29174658 1.81461493 -1.99706929 -0.80167154 -0.27709415 -Sc 7.72895306 4.58349288 1.81461452 0.21222483 1.05296224 -0.13976450 -S 7.72895306 8.40307059 3.99215241 -25.85066940 -27.43111141 -15.53369500 -S 7.72895306 6.87523948 2.17753742 -0.40757087 -0.12223029 0.93173524 -S 1.40526422 7.63915527 -0.00000039 2.18669969 -0.47170831 -0.29811060 -S 2.81052835 5.34740860 -0.00000036 0.45671065 -0.04473836 0.67541365 -S 4.21579257 2.29174642 3.62922979 -0.06458802 0.66766632 -0.16547330 -S 7.72895306 3.05566177 3.99215264 0.23152864 0.50000162 0.09270120 -S 5.62105678 6.11132407 1.08876851 1.56621936 -2.24600680 0.22352860 -S 5.62105678 -0.00000025 1.81461481 0.44917550 2.32587803 0.51215226 -Li 5.62105678 3.05566187 1.45169164 0.05628932 -0.25958312 -0.37064231 -Li 2.10789628 0.76391541 3.62922995 0.28159328 -0.73934666 0.05112743 -Li 2.81052835 3.81957759 2.17753776 0.42609444 2.36325092 0.80872669 -Li 0.00000000 0.00000000 0.00000000 24.89194727 28.98233414 14.73073294 -16 -Lattice="9.86312542 0.80423076 0.48209644 0.88094972 10.23336917 0.29101599 0.23449935 0.18246367 3.86575811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.4990905 stress="-0.000111485748625399 -1.4309602138965379e-05 5.025263691577143e-05 -1.4309602138965379e-05 -5.8080225857705896e-05 -3.130018834937178e-05 5.025263691577143e-05 -3.130018834937178e-05 8.390144273412182e-05" free_energy=-84.70010705 pbc="T T T" -Sc 5.34261737 8.08756875 1.06843066 -0.02555456 0.02148668 0.00703765 -Sc 4.63174399 2.00224070 1.73781040 0.00729828 0.01510073 -0.01095607 -Sc 0.98258253 2.79332450 1.89630796 -0.01366939 -0.00707412 -0.00585558 -Sc 9.46953210 6.66529353 2.33472566 -0.02875932 -0.01335588 -0.02179131 -S 9.00505312 9.91817525 3.44673378 0.03338098 -0.02799097 -0.02225523 -S 10.44043452 8.87552307 2.39714329 0.05091975 -0.05849383 0.03775383 -S 3.26760163 9.05233781 0.33547630 -0.00923383 0.02336772 -0.01728230 -S 3.83745953 6.40007158 0.07655429 -0.00526271 0.02099622 -0.01059944 -S 5.15135303 3.51094575 3.58391888 0.02933670 0.00323668 -0.00900877 -S 10.38917579 5.19473389 4.27510594 -0.07144084 -0.03122622 -0.00683695 -S 7.13118514 6.59071562 2.05488080 -0.02586315 0.03483040 0.01605700 -S 5.55770382 -0.10597691 1.50124559 -0.01966554 0.00600049 0.02287726 -Li 6.95269930 4.40608144 2.50114611 0.01872200 0.02822701 -0.00392124 -Li 2.77326344 1.16474510 3.83307719 0.00384933 0.01572523 0.00428197 -Li 3.82109858 5.27760185 2.11559384 0.07505355 0.00520927 -0.01608376 -Li 0.18882091 -1.02360520 -0.38793641 -0.01911125 -0.03603939 0.03658294 -16 -Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.38303123 stress="-0.07778676666606868 -0.004764206861406226 -0.010045096028154451 -0.004764206861406226 -0.03346522804285324 -0.005097945409989595 -0.010045096028154451 -0.005097945409989595 -0.058372629537748404" free_energy=-74.49160979 pbc="T T T" -Sc 5.39865713 1.58238351 3.75467797 4.59817278 0.97318125 3.24102668 -Sc 2.44178036 1.33133131 3.35580361 0.13026541 -0.27845484 2.01176350 -Sc 0.48835605 7.32232267 2.27057821 0.90602949 -2.86094229 0.71316271 -Sc 0.00000000 3.32832851 6.28342701 0.87150273 1.67660705 0.20814062 -S 4.88356066 5.32532538 0.42817995 0.12851538 0.13882853 0.08462389 -S 1.46506820 5.32532553 0.52830826 0.08585092 -1.79474996 -0.29188087 -S 2.93013640 5.99099114 5.62638193 -0.14390718 -0.17869809 -1.31102595 -S 3.90684856 2.66266259 5.02655336 -0.69173149 1.33651868 0.15834130 -S 2.44178036 5.32532549 2.78458281 -0.39077717 -1.35276823 0.99017815 -S 4.39520461 0.66566548 2.15614614 -1.98352747 -1.40049301 -4.70454771 -S 1.95342425 1.99699700 6.22621089 -2.21151480 -1.22641525 0.28495048 -S 2.44178036 7.32232258 1.07092078 0.02833839 3.32352807 0.32779375 -Li 4.88356066 4.65965963 3.85550387 -0.69222155 0.56992293 -0.25560236 -Li 5.37191676 -0.00000024 -0.15734449 -0.43819593 0.01468560 -0.94227698 -Li 0.97671215 2.66266272 1.68505374 0.16901671 0.47973610 -0.22126677 -Li 3.90684856 3.32832834 1.59922945 -0.36581623 0.57951345 -0.29338044 -16 -Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.38303123 stress="-0.07778676666606868 -0.004764206861406226 -0.010045096028154451 -0.004764206861406226 -0.03346522804285324 -0.005097945409989595 -0.010045096028154451 -0.005097945409989595 -0.058372629537748404" free_energy=-74.49160979 pbc="T T T" -Sc 5.39865713 1.58238351 3.75467797 4.59817278 0.97318125 3.24102668 -Sc 2.44178036 1.33133131 3.35580361 0.13026541 -0.27845484 2.01176350 -Sc 0.48835605 7.32232267 2.27057821 0.90602949 -2.86094229 0.71316271 -Sc 0.00000000 3.32832851 6.28342701 0.87150273 1.67660705 0.20814062 -S 4.88356066 5.32532538 0.42817995 0.12851538 0.13882853 0.08462389 -S 1.46506820 5.32532553 0.52830826 0.08585092 -1.79474996 -0.29188087 -S 2.93013640 5.99099114 5.62638193 -0.14390718 -0.17869809 -1.31102595 -S 3.90684856 2.66266259 5.02655336 -0.69173149 1.33651868 0.15834130 -S 2.44178036 5.32532549 2.78458281 -0.39077717 -1.35276823 0.99017815 -S 4.39520461 0.66566548 2.15614614 -1.98352747 -1.40049301 -4.70454771 -S 1.95342425 1.99699700 6.22621089 -2.21151480 -1.22641525 0.28495048 -S 2.44178036 7.32232258 1.07092078 0.02833839 3.32352807 0.32779375 -Li 4.88356066 4.65965963 3.85550387 -0.69222155 0.56992293 -0.25560236 -Li 5.37191676 -0.00000024 -0.15734449 -0.43819593 0.01468560 -0.94227698 -Li 0.97671215 2.66266272 1.68505374 0.16901671 0.47973610 -0.22126677 -Li 3.90684856 3.32832834 1.59922945 -0.36581623 0.57951345 -0.29338044 -16 -Lattice="5.86027281 -2.6e-07 -0.17164853 0.0 7.98798836 -3.5e-07 0.0 0.0 6.85464778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.38303123 stress="-0.07778676666606868 -0.004764206861406226 -0.010045096028154451 -0.004764206861406226 -0.03346522804285324 -0.005097945409989595 -0.010045096028154451 -0.005097945409989595 -0.058372629537748404" free_energy=-74.49160979 pbc="T T T" -Sc 5.39865713 1.58238351 3.75467797 4.59817278 0.97318125 3.24102668 -Sc 2.44178036 1.33133131 3.35580361 0.13026541 -0.27845484 2.01176350 -Sc 0.48835605 7.32232267 2.27057821 0.90602949 -2.86094229 0.71316271 -Sc 0.00000000 3.32832851 6.28342701 0.87150273 1.67660705 0.20814062 -S 4.88356066 5.32532538 0.42817995 0.12851538 0.13882853 0.08462389 -S 1.46506820 5.32532553 0.52830826 0.08585092 -1.79474996 -0.29188087 -S 2.93013640 5.99099114 5.62638193 -0.14390718 -0.17869809 -1.31102595 -S 3.90684856 2.66266259 5.02655336 -0.69173149 1.33651868 0.15834130 -S 2.44178036 5.32532549 2.78458281 -0.39077717 -1.35276823 0.99017815 -S 4.39520461 0.66566548 2.15614614 -1.98352747 -1.40049301 -4.70454771 -S 1.95342425 1.99699700 6.22621089 -2.21151480 -1.22641525 0.28495048 -S 2.44178036 7.32232258 1.07092078 0.02833839 3.32352807 0.32779375 -Li 4.88356066 4.65965963 3.85550387 -0.69222155 0.56992293 -0.25560236 -Li 5.37191676 -0.00000024 -0.15734449 -0.43819593 0.01468560 -0.94227698 -Li 0.97671215 2.66266272 1.68505374 0.16901671 0.47973610 -0.22126677 -Li 3.90684856 3.32832834 1.59922945 -0.36581623 0.57951345 -0.29338044 -4 -Lattice="2.9532564 -1.3e-07 -1.3e-07 0.0 2.9532564 -1.3e-07 0.0 0.0 6.37722726" Properties=species:S:1:pos:R:3:forces:R:3 energy=29.94062715 stress="-2.5925538155374888 -0.27114519229040046 -0.0836011182606816 -0.27114519229040046 -2.2957425787447865 0.0927183462493825 -0.0836011182606816 0.0927183462493825 -0.42926428444361436" free_energy=29.92153337 pbc="T T T" -Li 1.99869471 0.56248265 3.71584453 -1.34405858 -0.97004240 8.93415262 -S 0.57347310 1.52484177 3.00035868 14.60502287 -8.05589297 29.70279153 -S 0.34450935 0.08602226 2.52847659 15.53155412 18.22770505 -20.56573678 -Sc 2.06727948 2.06727957 2.55089110 -28.79251842 -9.20176968 -18.07120737 -4 -Lattice="3.69054745 -0.05224739 -0.05152313 0.0 3.69091727 -0.05152313 0.0 0.0 3.69127687" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.95754924 stress="-1.0390198802543906 -0.15826226428356582 -0.04799887903844265 -0.15826226428356582 -1.3907346243496006 0.06500756886465735 -0.04799887903844265 0.06500756886465735 -0.07580456124079277" free_energy=-4.9826607 pbc="T T T" -Li 0.52487837 1.44302533 1.78463675 -1.84609219 -1.18721429 -2.72959514 -S 1.80620205 3.64782136 1.82915830 -7.62927968 6.14705783 -8.26800341 -S 3.53855495 3.18546115 2.19980889 13.19663066 9.80370808 1.82164222 -Sc 2.21432847 1.87680707 2.27144159 -3.72125880 -14.76355162 9.17595633 -4 -Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.14966474 stress="-0.576940892682885 -0.06894419654859565 0.31664302957228624 -0.06894419654859565 -0.47965105255766327 -0.21968758265505706 0.31664302957228624 -0.21968758265505706 -0.7212489383242908" free_energy=-8.17451377 pbc="T T T" -Li 0.63799157 0.86711525 4.77691011 0.89151247 -0.81586912 0.08029209 -S 0.68196555 3.00003190 2.66837376 -6.61855432 -3.09688745 1.09169042 -S 1.51218233 0.93163688 3.03887737 -9.24433515 3.02559922 15.80767178 -Sc 2.34922667 0.51866843 7.00810719 14.97137701 0.88715735 -16.97965429 -4 -Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.74729097 stress="-0.3123249836776048 -0.1250547310507853 -0.18379645881548493 -0.1250547310507853 -0.2492311410714601 -0.08277837378739013 -0.18379645881548493 -0.08277837378739013 -0.23083805707096733" free_energy=-14.78414355 pbc="T T T" -Li 0.90965523 0.67371724 5.25478568 -0.00267442 -0.00613170 -0.00613934 -S 0.49030316 3.14952170 2.48808619 0.00607595 0.00584041 0.00155113 -S 1.30412187 0.63938693 3.20809640 0.00083259 0.00485908 0.00496820 -Sc 2.47728587 0.85482660 6.54130011 -0.00423412 -0.00456780 -0.00037999 -4 -Lattice="2.61025186 -1.75878542 1.34772318 0.0 3.54746146 0.8555807 0.0 0.0 5.50166413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.74729097 stress="-0.3123249836776048 -0.1250547310507853 -0.18379645881548493 -0.1250547310507853 -0.2492311410714601 -0.08277837378739013 -0.18379645881548493 -0.08277837378739013 -0.23083805707096733" free_energy=-14.78414355 pbc="T T T" -Li 0.90965523 0.67371724 5.25478568 -0.00267442 -0.00613170 -0.00613934 -S 0.49030316 3.14952170 2.48808619 0.00607595 0.00584041 0.00155113 -S 1.30412187 0.63938693 3.20809640 0.00083259 0.00485908 0.00496820 -Sc 2.47728587 0.85482660 6.54130011 -0.00423412 -0.00456780 -0.00037999 -4 -Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.27896671 stress="-0.5284879480872775 0.1251258796797942 -0.015951306546489834 0.1251258796797942 -0.47639122008214496 0.05197464114063797 -0.015951306546489834 0.05197464114063797 -0.285906749582499" free_energy=-12.30756051 pbc="T T T" -Li 0.36125307 2.59789808 3.41012580 -2.30330260 0.00590088 0.65254559 -S 3.26223243 0.28390006 1.87347605 0.07702558 0.76835189 -1.54924005 -S 1.52062683 0.84946829 2.32861414 0.07822240 -2.84208504 7.70005775 -Sc 1.12970687 2.63598276 1.50627601 2.14805462 2.06783227 -6.80336329 -4 -Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.39729466 stress="-0.3024989028974851 6.488771503112424e-05 -2.9228987236511298e-08 6.488771503112424e-05 -0.10653143226791992 -8.256788189428561e-05 -2.9228987236511298e-08 -8.256788189428561e-05 -0.3016634601924657" free_energy=-21.40059058 pbc="T T T" -Li -0.31394942 2.53173577 3.22142849 -0.00361697 0.00427840 -0.00277971 -S 3.45094800 0.10627134 1.33882510 0.00275956 0.00252060 -0.00516360 -S 1.56869729 1.19511695 3.22053528 -0.00160637 -0.00312811 0.00515955 -Sc 1.56812336 2.53412514 1.33770313 0.00246377 -0.00367089 0.00278376 -4 -Lattice="3.76568957 -1.6e-07 -1.6e-07 0.0 3.76568957 -1.6e-07 0.0 0.0 3.76568957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.39729466 stress="-0.3024989028974851 6.488771503112424e-05 -2.9228987236511298e-08 6.488771503112424e-05 -0.10653143226791992 -8.256788189428561e-05 -2.9228987236511298e-08 -8.256788189428561e-05 -0.3016634601924657" free_energy=-21.40059058 pbc="T T T" -Li -0.31394942 2.53173577 3.22142849 -0.00361697 0.00427840 -0.00277971 -S 3.45094800 0.10627134 1.33882510 0.00275956 0.00252060 -0.00516360 -S 1.56869729 1.19511695 3.22053528 -0.00160637 -0.00312811 0.00515955 -Sc 1.56812336 2.53412514 1.33770313 0.00246377 -0.00367089 0.00278376 -4 -Lattice="4.09856709 -1.8e-07 -1.8e-07 0.0 3.24374996 -1.4e-07 0.0 0.0 4.10020567" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.88867558 stress="-0.8547373601084068 0.14930147655666007 0.36618938112269334 0.14930147655666007 -1.6738126160029412 -0.11673086508191295 0.36618938112269334 -0.11673086508191295 -0.22418398257531236" free_energy=0.87299273 pbc="T T T" -Li 0.52849309 0.10391519 1.64504119 -2.96547415 -1.67319334 -3.01136851 -S 2.74055320 2.19174165 1.59914970 20.67623182 -5.56918926 -15.03991187 -S 2.52201395 0.50088312 1.87331368 8.09916932 -0.41383078 2.03461903 -Sc 1.22957013 1.62187502 2.46012352 -25.80992699 7.65621338 16.01666135 -4 -Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.59122805 stress="-0.9334350747879794 -0.14985414085627882 0.4600220423089075 -0.14985414085627882 -0.4755648882515513 -0.010886382021534488 0.4600220423089075 -0.010886382021534488 -0.5431089298291676" free_energy=-8.61439505 pbc="T T T" -Li 1.86056440 0.61192160 0.14967023 0.01670661 -0.38068361 -0.73101839 -S 0.72380209 2.48828764 2.02769114 32.44950469 9.58695870 -15.89449216 -S 3.54237062 2.33975017 1.50475338 -28.07291923 -1.58633047 18.70192461 -Sc 0.00000000 0.75651709 1.33973301 -4.39329206 -7.61994463 -2.07641406 -4 -Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.16080586 stress="-0.4462010276077048 0.009736261462990886 0.12146083813957499 0.009736261462990886 -0.018395435289327626 0.009200516677518105 0.12146083813957499 0.009200516677518105 -0.1220403250874849" free_energy=-18.1945996 pbc="T T T" -Li 1.67306401 0.65872736 0.03767192 -0.00276338 0.00858837 -0.00136691 -S 1.34616785 2.51799240 2.17065215 0.00341782 0.00069962 -0.00506464 -S 3.21768502 2.44911393 1.42886045 0.00116835 -0.00604901 0.00416011 -Sc -0.11017978 0.57064278 1.38466322 -0.00182279 -0.00323898 0.00227145 -4 -Lattice="4.0082924 -2.5e-07 -1.44394867 0.0 3.78258547 -1.7e-07 0.0 0.0 3.34933245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.16080586 stress="-0.4462010276077048 0.009736261462990886 0.12146083813957499 0.009736261462990886 -0.018395435289327626 0.009200516677518105 0.12146083813957499 0.009200516677518105 -0.1220403250874849" free_energy=-18.1945996 pbc="T T T" -Li 1.67306401 0.65872736 0.03767192 -0.00276338 0.00858837 -0.00136691 -S 1.34616785 2.51799240 2.17065215 0.00341782 0.00069962 -0.00506464 -S 3.21768502 2.44911393 1.42886045 0.00116835 -0.00604901 0.00416011 -Sc -0.11017978 0.57064278 1.38466322 -0.00182279 -0.00323898 0.00227145 -4 -Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.41739213 stress="-0.5051187654616411 0.03797708391826261 -0.01679869280364424 0.03797708391826261 -0.15537386923403046 -0.09002004487993588 -0.01679869280364424 -0.09002004487993588 -0.18657279201261956" free_energy=-14.44687047 pbc="T T T" -Li 1.88616152 3.01870833 0.70847536 0.20882929 -3.06649339 -1.76135052 -S 1.57218241 0.22600922 1.57833883 -0.35201062 2.03967663 4.33052869 -S 3.53452797 0.84154000 1.43938457 -1.12734018 0.81314991 -3.78525280 -Sc 0.00000000 2.61223569 2.11988356 1.27052151 0.21366685 1.21607463 -4 -Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.51967377 stress="-0.2434888409089436 0.0005229986688868305 0.052338277067187126 0.0005229986688868305 0.08892538831883573 0.0006326379981090285 0.052338277067187126 0.0006326379981090285 -0.18591117911911054" free_energy=-17.58313616 pbc="T T T" -Li 1.89013356 2.76008555 0.71121992 0.00274604 -0.00069292 0.00376700 -S 1.64538247 0.58923311 2.17483737 -0.00270263 -0.00132987 -0.00205497 -S 3.34721766 0.58914828 0.85484628 -0.00378714 -0.00675405 -0.00032862 -Sc 0.11013818 2.76002627 2.10517878 0.00374373 0.00877683 -0.00138342 -4 -Lattice="3.55751965 -1.3e-07 0.74525834 0.0 4.35372615 -1.9e-07 0.0 0.0 3.5331391" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.51967377 stress="-0.2434888409089436 0.0005229986688868305 0.052338277067187126 0.0005229986688868305 0.08892538831883573 0.0006326379981090285 0.052338277067187126 0.0006326379981090285 -0.18591117911911054" free_energy=-17.58313616 pbc="T T T" -Li 1.89013356 2.76008555 0.71121992 0.00274604 -0.00069292 0.00376700 -S 1.64538247 0.58923311 2.17483737 -0.00270263 -0.00132987 -0.00205497 -S 3.34721766 0.58914828 0.85484628 -0.00378714 -0.00675405 -0.00032862 -Sc 0.11013818 2.76002627 2.10517878 0.00374373 0.00877683 -0.00138342 -4 -Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45115107 stress="-0.47344359336066527 -0.000768611396529498 0.009833081387826978 -0.000768611396529498 -0.3294642573965588 -0.06355889052303915 0.009833081387826978 -0.06355889052303915 -0.06332193236557307" free_energy=-18.45115107 pbc="T T T" -Sc 3.00181512 0.33556687 1.77187673 -4.75621419 -6.43856446 -2.69234186 -Li 0.64278830 3.05074856 2.20123360 1.24521554 -2.55611609 0.94082203 -S 2.77354978 2.23364231 2.56837481 -0.75804406 7.37768362 5.15851462 -S 0.82679462 0.82679467 1.64673400 4.26904270 1.61699693 -3.40699479 -4 -Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.33027967 stress="-0.14916079486334746 1.0405694218453547e-05 -4.457261395085263e-05 1.0405694218453547e-05 -0.019736671849705723 -0.010834813162691232 -4.457261395085263e-05 -0.010834813162691232 -0.04396119717739424" free_energy=-23.33028569 pbc="T T T" -Sc 2.84525371 -0.12131896 1.07090544 -0.00243316 -0.00310751 -0.00407600 -Li 0.77726301 2.88119394 2.74412015 0.00061695 -0.00077459 0.00048867 -S 2.84422658 2.68033294 3.19432667 0.00265104 0.00142267 0.00074486 -S 0.77820448 1.00654449 1.17886684 -0.00083483 0.00245943 0.00284248 -4 -Lattice="4.13397311 -1.8e-07 -1.8e-07 0.0 4.13397311 -1.8e-07 0.0 0.0 4.11683478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.33027967 stress="-0.14916079486334746 1.0405694218453547e-05 -4.457261395085263e-05 1.0405694218453547e-05 -0.019736671849705723 -0.010834813162691232 -4.457261395085263e-05 -0.010834813162691232 -0.04396119717739424" free_energy=-23.33028569 pbc="T T T" -Sc 2.84525371 -0.12131896 1.07090544 -0.00243316 -0.00310751 -0.00407600 -Li 0.77726301 2.88119394 2.74412015 0.00061695 -0.00077459 0.00048867 -S 2.84422658 2.68033294 3.19432667 0.00265104 0.00142267 0.00074486 -S 0.77820448 1.00654449 1.17886684 -0.00083483 0.00245943 0.00284248 -16 -Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.50891602 stress="-0.016947294067018757 -0.005105406603621313 -0.0032741305495899045 -0.005105406603621313 -0.039853840519852884 -0.059384872001497634 -0.0032741305495899045 -0.059384872001497634 -0.1403332485951102" free_energy=-57.61268243 pbc="T T T" -Sc 1.43956824 1.27223037 6.43347077 -0.23142933 -0.37114676 -0.98028344 -Sc 1.83576155 2.96685175 8.84601930 0.55761023 -1.17533133 2.74875500 -Sc 2.20291384 4.15359241 0.38384827 -1.09392303 -0.84076283 1.69306578 -Sc 3.30437076 5.34033311 2.90108493 0.84576735 0.59806009 1.28500379 -S 0.00000000 0.59337034 0.93012493 2.63226929 25.55606453 37.99721466 -S 0.00000000 5.34033329 1.86024978 -0.67929145 -2.30873473 -1.86513713 -S 0.36715229 6.52707403 5.48970357 -0.26130791 1.09330156 -0.25218292 -S 1.10145692 4.15359247 7.16786152 -1.14748878 -0.36383481 -1.78743387 -S 0.00000000 5.93370363 8.37112464 0.12234695 1.00768029 1.28280918 -S 1.83576155 1.18674065 -0.45523048 0.31845482 1.58229629 -1.93503869 -S 1.46860921 1.78011101 2.42619056 -1.20103379 0.36598430 -0.41734753 -S 1.46860921 4.74696287 4.28644044 -0.21071583 -0.81673628 -0.03635064 -Li 4.03867539 1.78011087 7.36961790 -0.24943033 -0.47427037 0.27354960 -Li 4.03867539 2.96685162 -1.00150706 1.35473079 -1.31912013 0.40574171 -Li 3.30437076 5.34033311 9.41195993 -0.13864325 0.12947389 -1.21940365 -Li 0.00000000 0.00000000 0.00000000 -0.61791573 -22.66292372 -37.19296187 -16 -Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.50891602 stress="-0.016947294067018757 -0.005105406603621313 -0.0032741305495899045 -0.005105406603621313 -0.039853840519852884 -0.059384872001497634 -0.0032741305495899045 -0.059384872001497634 -0.1403332485951102" free_energy=-57.61268243 pbc="T T T" -Sc 1.43956824 1.27223037 6.43347077 -0.23142933 -0.37114676 -0.98028344 -Sc 1.83576155 2.96685175 8.84601930 0.55761023 -1.17533133 2.74875500 -Sc 2.20291384 4.15359241 0.38384827 -1.09392303 -0.84076283 1.69306578 -Sc 3.30437076 5.34033311 2.90108493 0.84576735 0.59806009 1.28500379 -S 0.00000000 0.59337034 0.93012493 2.63226929 25.55606453 37.99721466 -S 0.00000000 5.34033329 1.86024978 -0.67929145 -2.30873473 -1.86513713 -S 0.36715229 6.52707403 5.48970357 -0.26130791 1.09330156 -0.25218292 -S 1.10145692 4.15359247 7.16786152 -1.14748878 -0.36383481 -1.78743387 -S 0.00000000 5.93370363 8.37112464 0.12234695 1.00768029 1.28280918 -S 1.83576155 1.18674065 -0.45523048 0.31845482 1.58229629 -1.93503869 -S 1.46860921 1.78011101 2.42619056 -1.20103379 0.36598430 -0.41734753 -S 1.46860921 4.74696287 4.28644044 -0.21071583 -0.81673628 -0.03635064 -Li 4.03867539 1.78011087 7.36961790 -0.24943033 -0.47427037 0.27354960 -Li 4.03867539 2.96685162 -1.00150706 1.35473079 -1.31912013 0.40574171 -Li 3.30437076 5.34033311 9.41195993 -0.13864325 0.12947389 -1.21940365 -Li 0.00000000 0.00000000 0.00000000 -0.61791573 -22.66292372 -37.19296187 -16 -Lattice="4.40582768 -2.5e-07 -1.09255301 0.0 7.12044439 -3.1e-07 0.0 0.0 11.16149987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.50891602 stress="-0.016947294067018757 -0.005105406603621313 -0.0032741305495899045 -0.005105406603621313 -0.039853840519852884 -0.059384872001497634 -0.0032741305495899045 -0.059384872001497634 -0.1403332485951102" free_energy=-57.61268243 pbc="T T T" -Sc 1.43956824 1.27223037 6.43347077 -0.23142933 -0.37114676 -0.98028344 -Sc 1.83576155 2.96685175 8.84601930 0.55761023 -1.17533133 2.74875500 -Sc 2.20291384 4.15359241 0.38384827 -1.09392303 -0.84076283 1.69306578 -Sc 3.30437076 5.34033311 2.90108493 0.84576735 0.59806009 1.28500379 -S 0.00000000 0.59337034 0.93012493 2.63226929 25.55606453 37.99721466 -S 0.00000000 5.34033329 1.86024978 -0.67929145 -2.30873473 -1.86513713 -S 0.36715229 6.52707403 5.48970357 -0.26130791 1.09330156 -0.25218292 -S 1.10145692 4.15359247 7.16786152 -1.14748878 -0.36383481 -1.78743387 -S 0.00000000 5.93370363 8.37112464 0.12234695 1.00768029 1.28280918 -S 1.83576155 1.18674065 -0.45523048 0.31845482 1.58229629 -1.93503869 -S 1.46860921 1.78011101 2.42619056 -1.20103379 0.36598430 -0.41734753 -S 1.46860921 4.74696287 4.28644044 -0.21071583 -0.81673628 -0.03635064 -Li 4.03867539 1.78011087 7.36961790 -0.24943033 -0.47427037 0.27354960 -Li 4.03867539 2.96685162 -1.00150706 1.35473079 -1.31912013 0.40574171 -Li 3.30437076 5.34033311 9.41195993 -0.13864325 0.12947389 -1.21940365 -Li 0.00000000 0.00000000 0.00000000 -0.61791573 -22.66292372 -37.19296187 +Lattice="3.70916463 -1.08375555 1.2953556 0.0 9.52333708 -1.32155407 0.0 0.0 4.10171036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.2788724899292 pbc="T T T" +Li 1.88171537 3.43770830 3.58099499 0.01448344 -0.13012692 2.79555535 +Li 2.20732116 1.16088913 1.61207489 5.20883942 1.78977323 -1.17900157 +Li 2.12937199 5.32289075 2.00280995 -0.57871759 -5.58045721 0.22189575 +S 0.37091646 8.67937897 2.13927628 -2.89118457 6.69659328 16.32265854 +S 0.00000000 1.90466742 2.31516599 -5.48328829 7.29876947 3.85852909 +S 2.59641524 8.37729856 1.96399218 -9.13327312 8.13121223 -0.84630048 +S 0.00000000 5.71400225 2.43361661 -6.56966829 -5.96388960 5.13277769 +S 3.33824817 2.88004741 1.84030190 2.03759575 0.73093122 -1.76129758 +S 1.48366585 3.29050332 1.73495055 0.18872148 2.09772682 -2.53598857 +Sc 1.11274939 6.99146265 1.72386555 7.24234247 -2.53233814 -4.41226387 +Sc 3.33824817 6.68938224 1.95875248 0.85938716 -8.54670525 -9.33475971 +Sc 0.74183293 0.21675110 1.89975526 9.10476494 -3.99148726 -8.26180172 12 -Lattice="7.37976862 1.83587237 -2.34748254 0.0 4.32223594 0.97245275 0.0 0.0 4.41128764" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.98004156 stress="-1.3850792596898192 -0.33492577524446676 -0.172931807488025 -0.33492577524446676 -1.1003895086171513 -0.092309996476014 -0.172931807488025 -0.092309996476014 -0.8163041233974297" free_energy=16.91997427 pbc="T T T" -Li 4.83815107 2.68448157 2.08513112 8.04219076 10.47174631 -8.76725376 -Li 6.72667312 4.74163953 2.55283150 0.34499204 -1.32989995 -3.28701252 -Li 2.46598002 1.21874948 2.11362770 -10.46754785 -3.29614220 -2.79290597 -S 0.00000000 0.00000000 1.76451506 -6.09670410 13.38835194 16.92048262 -S 2.21393059 3.57632687 1.82609044 5.10414306 8.38792654 -12.61418673 -S 4.42786117 4.99153577 2.28369698 -5.53986966 -0.70763529 -47.82641784 -S 0.00000000 2.16111797 2.69187019 -11.38645165 -20.09584841 14.74469029 -S 6.64179176 2.51673232 2.30722485 7.67063172 10.05867293 -7.03205756 -S 0.73797686 3.20915239 1.79772272 -7.62843586 -3.32491364 -24.21350816 -Sc 3.68988431 3.51127775 2.63947046 6.62905016 -24.49854488 19.86191771 -Sc 5.16583803 1.28511066 2.52549530 10.41354107 7.19300504 41.79669897 -Sc 3.68988431 1.78238337 2.69161813 2.91446031 3.75328162 13.20955294 +Lattice="3.70916463 -1.08375555 1.2953556 0.0 9.52333708 -1.32155407 0.0 0.0 4.10171036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.3554630279541 pbc="T T T" +Li 1.30702879 3.55470801 3.32508175 -0.02916087 -0.09134604 -0.22714220 +Li 2.34656658 1.67664074 4.45091395 -0.18130748 0.47904509 -0.15571065 +Li 2.59043065 4.61499122 2.28452079 -0.49448723 -0.76980245 -0.18845171 +S 3.34241786 7.67566941 0.16095714 -0.69424736 0.30856121 -0.35878468 +S 3.42970344 0.66605203 3.05444378 1.01283848 0.62113470 -1.56103957 +S 2.10322457 -0.51402566 4.01370714 -0.33702171 -0.96495372 0.94997662 +S 3.50534080 4.84851234 4.15172785 -0.19894785 -0.48248112 0.95136052 +S 3.43984463 2.86976243 1.76675667 0.16709362 -0.48375684 0.03689045 +S 1.42117540 3.29937940 1.28848935 0.38813251 0.37791008 -0.06824012 +Sc 1.78688379 6.77847156 1.81961908 -1.45076632 -0.29904968 1.79470921 +Sc 0.07676717 7.45286060 0.81990529 1.75954235 -0.39436841 -1.37195885 +Sc 1.26943025 0.05111203 1.98169907 0.05833218 1.69910669 0.19839042 +16 +Lattice="6.83988128 -3e-07 -3e-07 0.0 6.83988128 -3e-07 0.0 0.0 7.7451669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.08480834960938 pbc="T T T" +Sc 5.18173216 1.34810877 1.80581055 -0.71686864 2.48209786 -0.47745427 +Sc 3.98993072 5.69990087 0.64543012 -3.71445966 -1.35404205 -1.92721450 +Sc 0.00000000 0.00000000 3.87258345 -0.09080064 -0.17334130 -1.21021962 +Sc 1.70997032 5.69990097 6.45430540 0.08591253 3.41673732 -2.79356217 +S 2.27996040 1.13998014 -0.00000015 1.64731503 -3.55938625 1.08888757 +S 0.00000000 1.13998024 5.80887512 -0.40104210 -1.29935122 2.05198359 +S 6.26989120 2.84995028 3.87258305 -0.85066342 -1.32453394 -1.67952275 +S 1.13998024 4.55992083 3.87258320 1.65701604 0.29772973 1.17962587 +S 2.84995056 3.41994051 5.16344435 -0.20457798 1.50027645 -0.94978368 +S 4.55992088 3.41994044 0.64543020 0.81800294 -1.43022537 -0.38770360 +S 5.69990104 5.69990079 1.93629123 2.69772339 2.03987074 2.44234514 +S 1.70997032 3.98993065 -0.00000025 -0.69522965 -0.58240932 2.70867538 +Li 1.13998024 2.27996035 1.93629158 0.65293849 0.61349165 -0.32903320 +Li 6.26989120 4.55992060 5.80887470 -1.01379097 -1.29810202 0.24385373 +Li 2.84995056 -0.00000013 3.22715278 0.20529589 -0.23699401 0.22419721 +Li 4.55992088 -0.00000020 5.80887497 -0.07677071 0.90818131 -0.18507417 +16 +Lattice="6.83988128 -3e-07 -3e-07 0.0 6.83988128 -3e-07 0.0 0.0 7.7451669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.27030944824219 pbc="T T T" +Sc 4.87358449 1.45244071 1.42644516 -0.03941396 -0.00675962 -0.14336105 +Sc 3.34173905 4.89412820 1.12145148 0.17830768 -0.21789271 0.43879160 +Sc 0.11106681 0.07855213 3.71215036 0.36093652 -0.05349618 -0.02317910 +Sc 1.54777403 5.95053871 6.54084958 -0.14138366 0.15629411 -0.54576993 +S 2.69379244 0.46451380 0.52161733 0.01087752 0.07737963 0.31497133 +S 6.15526395 6.79412241 5.99335960 -0.19673520 0.18639064 0.18713716 +S 6.26103478 2.36394888 3.27098916 -0.11837707 0.28222439 0.15730235 +S 1.93942570 5.09752219 3.50102619 0.29594716 0.00005972 -0.03559640 +S 3.39353254 5.07418288 5.17852897 -0.29754657 -0.33198726 -0.10642630 +S 4.76583755 3.23955176 7.57359127 -0.11944032 0.05391532 0.17540236 +S 5.39733308 5.93694449 2.16101988 -0.13380501 -0.06234441 -0.11264159 +S 1.25851606 3.99676699 0.07313854 0.04858091 -0.22779167 0.03722593 +Li 1.33850519 2.45642402 1.79417882 0.03620867 -0.09681494 -0.04574443 +Li 6.23725887 3.61418273 5.73559671 0.02819365 0.01242485 -0.03882110 +Li 3.69594449 6.74149804 3.67777686 0.05180917 0.33468404 -0.02616344 +Li 4.04022280 1.33177950 6.32197645 0.03584050 -0.10628575 -0.23312744 +4 +Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.429161071777344 pbc="T T T" +Sc 3.93508621 0.93211196 2.75638443 -4.84643745 -7.62820292 5.57558584 +Li 2.20469944 3.44132973 1.81762115 0.63678449 -1.72941911 -0.58676594 +S 0.21161785 2.73015986 2.07404953 -1.76668680 10.69411469 -2.05481339 +S 1.64657170 1.23492882 1.64657182 5.97633839 -1.33649313 -2.93400645 +4 +Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.07699966430664 pbc="T T T" +Sc 4.05156053 1.05417907 3.10388469 0.02883785 0.01159971 0.11089612 +Li 2.00412684 3.11424601 1.82293391 -0.00821985 -0.00073197 0.06107828 +S -0.05480556 3.11406625 1.68407491 -0.00278758 -0.00969954 -0.08511098 +S 1.99709334 1.05603904 1.68373337 -0.01783058 -0.00116807 -0.08686350 +4 +Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.07699966430664 pbc="T T T" +Sc 4.05156053 1.05417907 3.10388469 0.02883785 0.01159971 0.11089612 +Li 2.00412684 3.11424601 1.82293391 -0.00821985 -0.00073197 0.06107828 +S -0.05480556 3.11406625 1.68407491 -0.00278758 -0.00969954 -0.08511098 +S 1.99709334 1.05603904 1.68373337 -0.01783058 -0.00116807 -0.08686350 +4 +Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.584114074707031 pbc="T T T" +Sc 2.95448529 1.25349547 0.19533471 -0.00809896 -0.01226091 0.45810169 +Li 1.20227109 1.47347049 3.74584811 -4.12644672 -1.86526990 6.07408714 +S 2.48242547 2.77669811 3.92658781 3.07533503 5.14926672 7.46000385 +S 2.80083037 1.24481362 2.97703889 1.05921197 -3.27173638 -13.99219322 +4 +Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.959264755249023 pbc="T T T" +Sc 0.95859680 0.51886237 -0.06673835 -0.82938403 -0.00227928 -0.01486072 +Li 0.61151784 2.07768071 3.59851133 0.07451271 -0.00081640 0.01578399 +S 2.38174439 0.52036165 5.43589838 0.38050854 0.00168365 -0.12416847 +S 2.37611948 0.51953936 1.87713835 0.37436277 0.00141209 0.12324520 +4 +Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.959264755249023 pbc="T T T" +Sc 0.95859680 0.51886237 -0.06673835 -0.82938403 -0.00227928 -0.01486072 +Li 0.61151784 2.07768071 3.59851133 0.07451271 -0.00081640 0.01578399 +S 2.38174439 0.52036165 5.43589838 0.38050854 0.00168365 -0.12416847 +S 2.37611948 0.51953936 1.87713835 0.37436277 0.00141209 0.12324520 +16 +Lattice="6.52839204 -2.9e-07 -2.9e-07 0.0 6.52839204 -2.9e-07 0.0 0.0 8.293277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.308441162109375 pbc="T T T" +Sc 3.33484177 5.47260564 4.60695977 -1.07797694 -1.73570538 -0.98251152 +Sc 5.98435939 -0.00000027 5.52885110 0.68332201 0.68267953 -0.21111172 +Sc 4.89629403 5.44032646 2.07331879 0.07258433 -1.78166056 -0.45214283 +Sc 5.98435939 1.08806510 -0.00000031 -14.88242912 37.64099121 -0.52880573 +S 3.80822867 1.08806519 0.69110617 -0.69054925 -2.05972195 1.21611238 +S 1.63209801 2.17613059 1.38221269 -1.93507695 -0.34245014 -1.33896077 +S 1.63209801 3.26419595 4.14663828 0.91738862 2.00977421 0.89602596 +S 1.63209801 0.54403258 4.83774479 -0.26963967 -0.15851511 -0.10056591 +S 1.08806536 3.26419597 7.60217042 0.43241316 0.36383295 0.77938247 +S 2.72016337 3.80822855 6.21995746 -1.73727512 -0.74733281 0.86212063 +S 4.89629403 3.26419580 3.45553175 -0.18909350 1.90280461 -0.80110270 +S 4.89629403 2.17613044 6.21995744 1.24455023 -1.74875975 -0.11286207 +Li 1.63209801 5.98435932 1.38221252 0.81941038 -0.09839054 0.40895289 +Li 4.35226138 5.44032648 7.60217018 -0.87475896 -0.63093424 -0.21495004 +Li 0.00000000 0.00000000 0.00000000 16.66806221 -35.24623108 -0.11300024 +Li 5.98435939 1.08806510 2.76442532 0.81906819 1.94961655 0.69341940 +16 +Lattice="6.52839204 -2.9e-07 -2.9e-07 0.0 6.52839204 -2.9e-07 0.0 0.0 8.293277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.308441162109375 pbc="T T T" +Sc 3.33484177 5.47260564 4.60695977 -1.07797694 -1.73570538 -0.98251152 +Sc 5.98435939 -0.00000027 5.52885110 0.68332201 0.68267953 -0.21111172 +Sc 4.89629403 5.44032646 2.07331879 0.07258433 -1.78166056 -0.45214283 +Sc 5.98435939 1.08806510 -0.00000031 -14.88242912 37.64099121 -0.52880573 +S 3.80822867 1.08806519 0.69110617 -0.69054925 -2.05972195 1.21611238 +S 1.63209801 2.17613059 1.38221269 -1.93507695 -0.34245014 -1.33896077 +S 1.63209801 3.26419595 4.14663828 0.91738862 2.00977421 0.89602596 +S 1.63209801 0.54403258 4.83774479 -0.26963967 -0.15851511 -0.10056591 +S 1.08806536 3.26419597 7.60217042 0.43241316 0.36383295 0.77938247 +S 2.72016337 3.80822855 6.21995746 -1.73727512 -0.74733281 0.86212063 +S 4.89629403 3.26419580 3.45553175 -0.18909350 1.90280461 -0.80110270 +S 4.89629403 2.17613044 6.21995744 1.24455023 -1.74875975 -0.11286207 +Li 1.63209801 5.98435932 1.38221252 0.81941038 -0.09839054 0.40895289 +Li 4.35226138 5.44032648 7.60217018 -0.87475896 -0.63093424 -0.21495004 +Li 0.00000000 0.00000000 0.00000000 16.66806221 -35.24623108 -0.11300024 +Li 5.98435939 1.08806510 2.76442532 0.81906819 1.94961655 0.69341940 +4 +Lattice="3.29142825 -1.90030724 -1.7e-07 0.0 3.8006141 -1.7e-07 0.0 0.0 3.80000956" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.620349884033203 pbc="T T T" +Li 2.04312831 1.93907854 1.42608798 -9.33699417 -4.28750372 -8.29282284 +S 0.14923342 1.90618815 2.03330567 8.56033611 39.31634521 -7.50117922 +S 1.61986842 -0.05337571 2.33206479 14.19282722 -4.66179228 1.71043766 +Sc 0.00000000 0.38006141 2.28000576 -13.41617489 -30.36704445 14.08356380 +4 +Lattice="3.00203816 -1.4e-07 -0.10132741 0.0 3.23549052 -1.4e-07 0.0 0.0 4.73318401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.757101058959961 pbc="T T T" +Li 2.53010972 0.17910198 4.64338632 -0.06704912 -2.03573465 1.56089425 +S 1.78781216 2.97382033 2.55291082 -4.43254423 -16.46703911 -4.39723635 +S 2.23121431 1.06662260 2.92322390 8.22119331 17.12895966 22.56688881 +Sc 0.60040763 1.61774530 1.91353916 -3.72160006 1.37381613 -19.73054886 +4 +Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.142346382141113 pbc="T T T" +Li 0.22634871 3.51046691 0.44797934 -1.07459259 2.52569151 -1.28965056 +S 3.11423971 1.75970457 1.28625284 -3.18068910 -2.45809793 -7.07187700 +S 1.98409212 0.08204382 1.69963090 2.83497715 7.34036636 -0.21809268 +Sc 1.10344029 2.24344720 1.99739807 1.42030442 -7.40796041 8.57962132 +4 +Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.625686645507812 pbc="T T T" +Li 0.22912073 3.76820010 0.46762530 -0.83906031 0.00351012 -0.11700720 +S 3.11752789 1.89883789 0.70140843 0.05668592 -0.00065666 -0.29589081 +S 1.95130167 0.02955266 1.75295743 0.69822431 -0.00276837 0.44665504 +Sc 1.13017058 1.89907182 2.50926998 0.08414991 -0.00008553 -0.03375667 +4 +Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.625686645507812 pbc="T T T" +Li 0.22912073 3.76820010 0.46762530 -0.83906031 0.00351012 -0.11700720 +S 3.11752789 1.89883789 0.70140843 0.05668592 -0.00065666 -0.29589081 +S 1.95130167 0.02955266 1.75295743 0.69822431 -0.00276837 0.44665504 +Sc 1.13017058 1.89907182 2.50926998 0.08414991 -0.00008553 -0.03375667 +4 +Lattice="3.35822083 -1.5e-07 -1.5e-07 0.0 3.13264925 -1.4e-07 0.0 0.0 5.11720298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.27277183532714844 pbc="T T T" +Li 0.59025251 1.67218136 2.03996048 -2.04437160 -0.16253892 -5.21108198 +S 2.21815349 1.81473149 2.77554349 4.33486605 5.50818968 12.14920712 +S 0.55642324 0.07927051 2.93196932 -9.29549408 0.15305567 10.02689552 +Sc 2.01493250 0.31326502 2.04688129 7.00500011 -5.49870872 -16.96501541 +4 +Lattice="4.59179186 0.08208883 -1.79167029 0.0 3.67659079 1.46306468 0.0 0.0 4.12631056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.267902374267578 pbc="T T T" +Sc 3.51039260 3.56831032 4.04392336 -6.10444927 -0.04887584 1.05891013 +Li 0.76014148 1.27692742 1.94902782 0.09253424 1.28030336 1.99568594 +S 0.99198651 3.64035012 1.88017289 4.74217844 0.23371238 -1.90983260 +S 3.21425430 2.26341665 2.13200803 1.26973748 -1.46514010 -1.14476347 +4 +Lattice="4.59179186 0.08208883 -1.79167029 0.0 3.67659079 1.46306468 0.0 0.0 4.12631056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.25056266784668 pbc="T T T" +Sc 3.04836655 3.36278144 3.90694742 -0.14906664 0.08530201 0.26890504 +Li 0.87711301 1.53591508 2.35803596 -0.08974205 -0.09304674 0.12263364 +S 1.08920021 3.82556871 1.89798421 0.26681238 -0.12031071 -0.49223965 +S 3.46209512 2.02473925 1.84216451 -0.02800334 0.12805545 0.10070095 +4 +Lattice="4.73586986 -0.23417494 -1.65808231 -0.19802018 4.34672342 1.50173863 -0.0540808 0.20315221 3.58947374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.933544158935547 pbc="T T T" +Sc 2.80911790 4.05185486 3.60357510 0.33933413 0.07352925 0.00259889 +Li 0.71902257 1.92525835 1.90109586 -0.07651745 -0.06721011 0.00249359 +S 1.25304513 0.00767721 0.24871284 -0.23383528 0.02420273 -0.00733700 +S 3.46960232 2.21304932 1.92476112 -0.02898141 -0.03052187 0.00224452 +4 +Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99647331237793 pbc="T T T" +Sc 3.20112992 2.06417599 -0.42814657 1.68153012 -1.50166154 0.37920851 +Li 1.83404510 2.84830519 1.48356177 -1.58230424 0.78717703 -0.04858179 +S 4.00531130 0.54377697 1.64231943 -0.88016909 -0.08739153 0.35736394 +S 0.90506061 0.44888087 1.99726570 0.78094321 0.80187613 -0.68799078 +4 +Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.35881233215332 pbc="T T T" +Sc 3.54635448 2.21254562 -0.49343243 0.07440845 -0.77012539 -0.18911693 +Li 1.50779713 2.58638277 1.16025948 -0.06621258 0.29142126 0.17406890 +S 3.57824650 0.76180675 1.39942392 -0.09387612 -0.21150193 0.00865638 +S 1.31314882 0.34440388 2.62874931 0.08568019 0.69020605 0.00639137 +4 +Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.35881233215332 pbc="T T T" +Sc 3.54635448 2.21254562 -0.49343243 0.07440845 -0.77012539 -0.18911693 +Li 1.50779713 2.58638277 1.16025948 -0.06621258 0.29142126 0.17406890 +S 3.57824650 0.76180675 1.39942392 -0.09387612 -0.21150193 0.00865638 +S 1.31314882 0.34440388 2.62874931 0.08568019 0.69020605 0.00639137 +4 +Lattice="4.03654309 0.0172368 0.01731087 0.0 4.0365799 0.01731087 0.0 0.0 4.03661702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.8321475982666 pbc="T T T" +Sc 0.75542826 1.28948637 2.94506179 11.46999931 -0.81589365 6.70130539 +Li 2.38972675 3.79315563 2.35303312 0.86955017 0.19334018 -0.43996412 +S 3.10426443 1.92319619 2.46865618 -13.81954861 2.06187057 -2.21341610 +S 0.40365431 3.63464559 1.63195768 1.47999704 -1.43931794 -4.04792833 +4 +Lattice="4.03654309 0.0172368 0.01731087 0.0 4.0365799 0.01731087 0.0 0.0 4.03661702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.70032501220703 pbc="T T T" +Sc 0.64769555 1.65247086 3.85468606 -0.00990711 0.01253530 -0.00206658 +Li 2.67389822 3.67259287 1.85441061 -0.00033583 0.00033435 -0.00122637 +S 2.67172377 1.65017693 2.66458514 0.00448501 -0.00627622 -0.64114940 +S 0.65975622 3.66524312 1.02502696 0.00575794 -0.00659343 0.64444178 +4 +Lattice="4.25884009 0.01074779 0.01132944 -0.00744286 4.25975162 0.01133489 -0.00801971 -0.00803843 4.64416834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.625194549560547 pbc="T T T" +Sc 0.67905174 1.72926692 4.43023733 -0.00077952 0.00085379 0.00009218 +Li 2.80881574 3.86850917 2.11954188 -0.00167373 0.00163046 -0.00010946 +S 2.81151826 1.73601534 3.23310545 0.00248363 0.00006928 -0.13753314 +S 0.68198753 3.86414137 0.99371058 -0.00003037 -0.00255352 0.13755041 +4 +Lattice="4.12391592 -1.8e-07 -1.8e-07 0.0 4.12391592 -1.8e-07 0.0 0.0 4.12391592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.10987663269043 pbc="T T T" +Sc 2.06083498 3.32557103 4.05085499 -0.62067592 1.86030769 -0.40599108 +Li 3.41181255 2.50777601 1.57260695 -0.15306568 -0.98038793 0.66558141 +S 1.09244310 0.48314128 1.94041462 -0.57808411 -0.47677624 -0.04242373 +S 1.23717478 2.47434962 2.06195813 1.35182583 -0.40314299 -0.21716668 +4 +Lattice="4.12391592 -1.8e-07 -1.8e-07 0.0 4.12391592 -1.8e-07 0.0 0.0 4.12391592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.209136962890625 pbc="T T T" +Sc 2.23780169 3.79330915 3.96729036 -0.01489660 0.07314500 -0.14252563 +Li 3.31852240 1.80043560 1.75268091 -0.03613642 0.30397773 -0.08524835 +S 0.90633045 0.55471045 2.08961869 -0.03161550 -0.91720843 0.22950345 +S 1.33961083 2.64238270 1.81624473 0.08264840 0.54008579 -0.00172949 +4 +Lattice="3.87771854 -0.10580647 -0.01909337 0.15999938 5.84395597 0.0076177 0.0162705 -0.00435626 3.4135466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.540821075439453 pbc="T T T" +Sc 2.00083663 5.46981452 3.27042222 0.01329026 0.49011582 0.00039980 +Li 3.85492391 2.60583933 1.54926297 0.00047279 0.02709338 -0.00139500 +S -0.08468888 0.47167088 1.56651934 -0.00586600 -0.22739404 -0.00015685 +S 1.94444332 3.69972639 1.56163744 -0.00789712 -0.28981531 0.00115204 +4 +Lattice="3.69016357 -2.40060959 -1.66029156 0.0 4.40229867 -1.66029156 0.0 0.0 4.70497626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.63250160217285 pbc="T T T" +Sc 3.62669803 -1.41879890 2.20156928 -1.63975060 0.75522959 0.98719490 +Li 0.22805392 2.84052117 2.27447451 0.54283053 -0.11961648 -0.95517921 +S 2.32513572 1.57756646 2.47758840 0.64398181 -0.30081636 -1.22355890 +S 1.84508179 -0.12038479 -0.11133958 0.45293832 -0.33479658 1.19154286 +4 +Lattice="3.69016357 -2.40060959 -1.66029156 0.0 4.40229867 -1.66029156 0.0 0.0 4.70497626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.161203384399414 pbc="T T T" +Sc 3.34208819 -1.08407994 2.72156991 0.04219130 0.10758229 -0.02666851 +Li 0.34455006 2.85123634 2.04704765 0.02413765 -0.12375018 -0.25113609 +S 2.44632582 1.36039632 2.16508222 0.10958807 -0.29803079 0.25240600 +S 1.89200543 -0.24864879 -0.09140718 -0.17591688 0.31419879 0.02539866 +4 +Lattice="2.98201652 -1.52772206 -1.74099905 0.61689056 3.64590845 -1.55606483 1.69689634 0.6595425 6.8128221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.46617317199707 pbc="T T T" +Sc 2.86227882 -0.28583628 -1.35054905 -0.09883546 -0.03148270 -0.13878137 +Li 1.64443633 2.21254195 3.18541614 0.01134781 -0.03556778 -0.06004243 +S 4.04582856 1.85515980 3.55884415 -0.00566590 0.00675048 -0.00172385 +S 2.24214291 0.83761508 0.70344517 0.09315358 0.06029998 0.20054767 +4 +Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.932638168334961 pbc="T T T" +Sc 0.64481438 3.52639399 2.02696926 9.56518364 -3.22033858 5.28877687 +Li 2.12616395 1.12418631 1.99913046 1.62116599 1.76775932 0.55118662 +S 0.14038375 1.40966497 1.70004283 -0.76012278 3.32544231 -2.27380538 +S 2.83726121 3.24258436 1.62129238 -10.42622471 -1.87286305 -3.56615758 +4 +Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.083869934082031 pbc="T T T" +Sc 0.71352531 3.39591163 1.83722908 -1.07162988 0.02067867 0.00185036 +Li 2.19270169 1.27026801 1.83583974 0.15229189 -0.14783221 -0.00516404 +S 0.15409514 1.35802155 1.83701782 -1.20078325 0.19362256 0.00004072 +S 2.68830115 3.27862844 1.83734832 2.12012100 -0.06646854 0.00327295 +4 +Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.083869934082031 pbc="T T T" +Sc 0.71352531 3.39591163 1.83722908 -1.07162988 0.02067867 0.00185036 +Li 2.19270169 1.27026801 1.83583974 0.15229189 -0.14783221 -0.00516404 +S 0.15409514 1.35802155 1.83701782 -1.20078325 0.19362256 0.00004072 +S 2.68830115 3.27862844 1.83734832 2.12012100 -0.06646854 0.00327295 +4 +Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.084354400634766 pbc="T T T" +Li 1.08329999 2.54652291 1.29195355 -1.22718215 3.23220110 -5.09781837 +S 3.37658857 0.96415236 1.78906770 3.25399494 -4.98748398 -6.76862717 +S 2.81176715 2.51865692 2.00101084 -0.07656193 6.35244274 1.81893754 +Sc 1.43570811 0.91179117 2.15775196 -1.95024920 -4.59715891 10.04750824 +4 +Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.226247787475586 pbc="T T T" +Li 0.58298425 2.52955930 0.90423395 -0.28906509 -0.73215330 -0.83922517 +S 3.88013010 0.61962520 2.34627532 0.60783774 0.73581672 0.85149622 +S 2.45336584 2.59270022 0.97403027 -0.31460553 0.06182015 0.08054471 +Sc 1.79088363 1.19923868 3.01524451 -0.00416794 -0.06548364 -0.09281546 +4 +Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.226247787475586 pbc="T T T" +Li 0.58298425 2.52955930 0.90423395 -0.28906509 -0.73215330 -0.83922517 +S 3.88013010 0.61962520 2.34627532 0.60783774 0.73581672 0.85149622 +S 2.45336584 2.59270022 0.97403027 -0.31460553 0.06182015 0.08054471 +Sc 1.79088363 1.19923868 3.01524451 -0.00416794 -0.06548364 -0.09281546 +4 +Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.742673873901367 pbc="T T T" +Li 2.71087841 2.64646722 1.16875291 0.36926371 -0.42139584 -0.03525028 +S 1.26381958 3.38004041 2.35504888 5.32885838 5.38082886 4.78803492 +S 1.02384673 0.38899449 1.99445223 3.27288675 -5.12635136 -0.94236934 +Sc 0.00000000 2.04799661 1.83476011 -8.97101021 0.16691892 -3.81041479 +4 +Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.163071632385254 pbc="T T T" +Li 3.02524658 2.43479706 1.03230102 0.04720214 0.00768182 -0.05573069 +S 1.03837170 3.89545553 2.55664822 0.16720670 0.03665113 -0.26858962 +S 1.29970006 0.15560410 2.17846733 0.12346896 0.05704898 0.28086644 +Sc -0.36477365 1.97764200 1.58559755 -0.33787793 -0.10138197 0.04345329 +4 +Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.163071632385254 pbc="T T T" +Li 3.02524658 2.43479706 1.03230102 0.04720214 0.00768182 -0.05573069 +S 1.03837170 3.89545553 2.55664822 0.16720670 0.03665113 -0.26858962 +S 1.29970006 0.15560410 2.17846733 0.12346896 0.05704898 0.28086644 +Sc -0.36477365 1.97764200 1.58559755 -0.33787793 -0.10138197 0.04345329 +4 +Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.780202865600586 pbc="T T T" +Li 3.66612622 0.57156621 2.54764605 1.26235366 3.69492912 3.86945939 +S 1.57759281 2.16806102 1.84092761 -3.94995952 1.78369713 2.08296967 +S 3.53103858 2.60422811 2.24534867 0.57939613 -1.51148045 1.33225513 +Sc 1.86809154 0.37361838 1.49447333 2.10821009 -3.96714735 -7.28468323 +4 +Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.903499603271484 pbc="T T T" +Li 4.06022834 0.49926523 2.53319471 -0.00450052 0.00179146 0.14245847 +S 1.27528314 2.16982407 2.47915214 3.62793446 0.71986318 -0.04433186 +S 3.11551453 2.56185215 2.47840921 -3.58010864 -0.72945493 -0.03997894 +Sc 2.19182318 0.48653228 0.63763957 -0.04332557 0.00780043 -0.05814765 +4 +Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.903499603271484 pbc="T T T" +Li 4.06022834 0.49926523 2.53319471 -0.00450052 0.00179146 0.14245847 +S 1.27528314 2.16982407 2.47915214 3.62793446 0.71986318 -0.04433186 +S 3.11551453 2.56185215 2.47840921 -3.58010864 -0.72945493 -0.03997894 +Sc 2.19182318 0.48653228 0.63763957 -0.04332557 0.00780043 -0.05814765 +4 +Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.755983352661133 pbc="T T T" +Li 1.01546855 0.79754042 2.15797220 -3.36123180 0.22774611 0.69883066 +S 2.29845025 2.28357225 1.70895832 -1.93013620 -4.19605064 -4.74442101 +S 2.61709822 0.17516097 1.82599648 3.48624516 4.35293055 -1.13276005 +Sc 0.38121102 2.66847718 2.28726626 1.80512571 -0.38462794 5.17835093 +4 +Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.890002250671387 pbc="T T T" +Li 0.62430205 1.00499997 3.28910940 -0.00327085 -0.00300070 0.28286266 +S 1.78708403 1.87702448 0.97847952 -0.78541082 0.63394517 0.20794946 +S 3.27613816 0.13230249 0.97957875 0.78538889 -0.62960649 0.21072680 +Sc 0.62470377 2.91042387 2.73302559 0.00329286 -0.00133796 -0.70153928 +4 +Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.890002250671387 pbc="T T T" +Li 0.62430205 1.00499997 3.28910940 -0.00327085 -0.00300070 0.28286266 +S 1.78708403 1.87702448 0.97847952 -0.78541082 0.63394517 0.20794946 +S 3.27613816 0.13230249 0.97957875 0.78538889 -0.62960649 0.21072680 +Sc 0.62470377 2.91042387 2.73302559 0.00329286 -0.00133796 -0.70153928 +4 +Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.774456024169922 pbc="T T T" +Sc 1.28475789 1.60766387 3.71179213 5.61853123 7.28713179 7.05680323 +Li 3.00283289 2.78221159 2.37270466 2.25701547 -5.85225582 -4.90970945 +S 1.33095827 3.26475050 2.32542864 -1.82112825 2.40196800 -7.31172323 +S 3.16770021 0.70393353 3.60393555 -6.05441904 -3.83684373 5.16462994 +4 +Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.686004638671875 pbc="T T T" +Sc 1.31646611 1.87062695 4.10367828 -0.00220634 0.01989602 0.20233794 +Li 3.07676170 2.99678769 2.21603515 0.00062501 -0.27078441 -0.05548108 +S 1.31703169 3.37153550 1.23935497 -0.00204504 0.21485817 0.05044484 +S 3.07598976 0.11960934 4.45479253 0.00362626 0.03603029 -0.19730192 +4 +Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.686004638671875 pbc="T T T" +Sc 1.31646611 1.87062695 4.10367828 -0.00220634 0.01989602 0.20233794 +Li 3.07676170 2.99678769 2.21603515 0.00062501 -0.27078441 -0.05548108 +S 1.31703169 3.37153550 1.23935497 -0.00204504 0.21485817 0.05044484 +S 3.07598976 0.11960934 4.45479253 0.00362626 0.03603029 -0.19730192 +4 +Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.84475326538086 pbc="T T T" +Sc 0.00607755 1.33200421 0.87050428 1.02263081 -5.05933285 -4.10478926 +Li 2.41411037 0.50252192 2.11315806 -0.76353419 -1.87227368 1.13492942 +S 4.25352495 3.08366811 1.80356318 -0.06105384 7.80295181 2.32931113 +S 2.12838277 2.55405940 2.55405954 -0.19804287 -0.87134564 0.64054823 +4 +Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.748004913330078 pbc="T T T" +Sc 0.60057075 1.91121185 0.24001638 -0.33765817 -0.84693742 0.00746568 +Li 2.67383798 0.39892705 2.36340951 -0.21414992 -0.10881045 -0.00485703 +S 3.81089093 2.75197053 2.37064662 -0.06743699 0.19865584 -0.00633731 +S 1.71679598 2.41014426 2.36721255 0.61924493 0.75709146 0.00372870 +4 +Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.748004913330078 pbc="T T T" +Sc 0.60057075 1.91121185 0.24001638 -0.33765817 -0.84693742 0.00746568 +Li 2.67383798 0.39892705 2.36340951 -0.21414992 -0.10881045 -0.00485703 +S 3.81089093 2.75197053 2.37064662 -0.06743699 0.19865584 -0.00633731 +S 1.71679598 2.41014426 2.36721255 0.61924493 0.75709146 0.00372870 +4 +Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.401991844177246 pbc="T T T" +Li 2.61362255 3.33028744 0.74604287 0.32658455 2.21846747 -2.91957474 +S 0.99818279 0.51315433 1.83785747 -2.79564095 -1.66768789 2.53409815 +S 1.40103584 2.09615569 1.55748882 1.04619932 0.08089703 -1.39422894 +Sc 3.68421532 1.75645140 1.97315740 1.42285705 -0.63167763 1.77970576 +4 +Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.988536834716797 pbc="T T T" +Li 3.32602426 3.24185895 3.81434158 -0.01174917 -0.00180491 -0.00203399 +S 0.33052961 0.30546158 1.72743535 -0.54943722 -0.66750008 0.36973879 +S 1.71481139 2.66340400 1.76485477 0.54705238 0.66922259 -0.37602079 +Sc 3.32569125 1.48532430 2.14542241 0.01413599 0.00008051 0.00831582 +4 +Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.988536834716797 pbc="T T T" +Li 3.32602426 3.24185895 3.81434158 -0.01174917 -0.00180491 -0.00203399 +S 0.33052961 0.30546158 1.72743535 -0.54943722 -0.66750008 0.36973879 +S 1.71481139 2.66340400 1.76485477 0.54705238 0.66922259 -0.37602079 +Sc 3.32569125 1.48532430 2.14542241 0.01413599 0.00008051 0.00831582 +4 +Lattice="3.50855568 -1.5e-07 -1.5e-07 0.0 3.50855568 -1.5e-07 0.0 0.0 4.37354411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.556878089904785 pbc="T T T" +Li 0.03482154 1.36405705 4.18468860 0.49122208 -0.25121814 -0.82989454 +S 2.85321077 2.64417757 2.55720484 2.36750364 8.16350079 8.92808533 +S 0.67472076 0.65906170 1.70788405 4.25716591 -6.97083473 -1.50126219 +Sc 2.45598898 1.05256681 1.74941780 -7.11588860 -0.94144630 -6.59692812 +16 +Lattice="6.7944545 1.17157696 1.4419449 0.0 6.89472295 1.4419449 0.0 0.0 7.04389165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.015380859375 pbc="T T T" +Sc 3.26411478 7.10762831 3.42533092 2.50642443 2.87938929 -1.21541715 +Sc 2.26481814 0.96508587 4.70974714 -0.22526655 0.41060013 0.58707243 +Sc 5.09584087 4.90060442 4.27055706 -1.56598580 1.88677502 -0.84668517 +Sc 0.00000000 2.87280125 4.70974715 0.49331394 0.41684902 -1.29027033 +S 5.66204539 4.99823583 8.49965597 0.02058085 -0.50888932 1.11611426 +S 3.96343177 7.00358262 8.03282703 -1.38201594 2.93293810 -0.69899094 +S 6.22824998 6.24498776 6.51217828 0.59447402 1.02653813 -1.91170418 +S 1.13240911 2.49350379 6.59088213 2.85989952 -1.41838717 -0.81428480 +S 2.83102273 3.93551855 7.77868353 -0.01854263 -0.06010574 0.26338038 +S 1.13240911 0.76982305 2.12145914 -0.74757659 -0.37031865 1.73954439 +S 6.22824998 3.37218651 2.97641309 -1.54825652 -0.22611035 0.16316503 +S 2.83102273 5.08463906 2.73608895 -0.86419404 -4.35715246 0.35992315 +Li 4.52963636 1.93017183 4.13657564 1.72979760 0.17033660 0.09966823 +Li 1.13240911 6.51542556 8.01900769 0.04075381 -1.01652789 1.57427943 +Li 2.26481814 4.98700764 5.55088167 -0.51203388 -0.63956976 -0.04968151 +Li 5.66204539 2.12543464 7.31185458 -1.38137364 -1.12636578 0.92388743 +16 +Lattice="6.7944545 1.17157696 1.4419449 0.0 6.89472295 1.4419449 0.0 0.0 7.04389165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.015380859375 pbc="T T T" +Sc 3.26411478 7.10762831 3.42533092 2.50642443 2.87938929 -1.21541715 +Sc 2.26481814 0.96508587 4.70974714 -0.22526655 0.41060013 0.58707243 +Sc 5.09584087 4.90060442 4.27055706 -1.56598580 1.88677502 -0.84668517 +Sc 0.00000000 2.87280125 4.70974715 0.49331394 0.41684902 -1.29027033 +S 5.66204539 4.99823583 8.49965597 0.02058085 -0.50888932 1.11611426 +S 3.96343177 7.00358262 8.03282703 -1.38201594 2.93293810 -0.69899094 +S 6.22824998 6.24498776 6.51217828 0.59447402 1.02653813 -1.91170418 +S 1.13240911 2.49350379 6.59088213 2.85989952 -1.41838717 -0.81428480 +S 2.83102273 3.93551855 7.77868353 -0.01854263 -0.06010574 0.26338038 +S 1.13240911 0.76982305 2.12145914 -0.74757659 -0.37031865 1.73954439 +S 6.22824998 3.37218651 2.97641309 -1.54825652 -0.22611035 0.16316503 +S 2.83102273 5.08463906 2.73608895 -0.86419404 -4.35715246 0.35992315 +Li 4.52963636 1.93017183 4.13657564 1.72979760 0.17033660 0.09966823 +Li 1.13240911 6.51542556 8.01900769 0.04075381 -1.01652789 1.57427943 +Li 2.26481814 4.98700764 5.55088167 -0.51203388 -0.63956976 -0.04968151 +Li 5.66204539 2.12543464 7.31185458 -1.38137364 -1.12636578 0.92388743 +16 +Lattice="6.89313871 -3e-07 -3e-07 0.0 6.89313871 -3e-07 0.0 0.0 6.89313871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.77997589111328 pbc="T T T" +Sc 6.66481548 4.35787667 5.52860758 1.07332575 1.28410923 -1.21893895 +Sc 4.02099756 4.02099738 -0.00000035 2.60523844 2.48984027 -1.07647026 +Sc 4.59542583 6.31871031 4.59542535 -1.48577869 1.41943955 -0.94423771 +Sc 1.72328468 2.29771281 6.31871033 -2.09183526 -1.42052293 3.63603973 +S 0.00000000 6.31871051 3.44656908 -0.34216517 -2.04611230 0.69562006 +S 4.59542583 1.14885627 2.87214090 0.49056330 0.94370985 0.58470601 +S 0.00000000 0.57442820 1.14885645 0.50918376 1.42881584 -1.19651377 +S 1.72328468 1.72328460 2.29771273 -1.20831919 -0.04618937 -1.48417878 +S 2.29771288 0.57442810 5.16985391 1.66711187 -1.86118853 -0.03575659 +S 1.72328468 4.59542575 -0.00000028 -1.98410094 2.17010212 -1.31665063 +S 2.29771288 6.31871041 2.87214078 0.83126867 -0.96913320 0.59684122 +S 2.87214115 3.44656923 1.72328440 -0.42303836 -1.12552321 4.04931974 +Li 6.31871051 3.44656908 1.14885605 1.24760211 -1.09213769 1.55914795 +Li 5.16985403 4.02099733 3.44656896 -0.41277477 -1.38784945 -1.69952381 +Li 2.87214115 4.02099743 4.59542553 -1.12172461 0.31769666 -1.96060574 +Li 4.59542583 1.72328448 5.74428196 0.64544272 -0.10505665 -0.18879873 +16 +Lattice="7.55350462 -0.22613455 -0.09311459 -0.24106715 7.20301714 -0.22417606 -0.09442508 -0.23770994 7.12509547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.5892333984375 pbc="T T T" +Sc 6.80653192 4.42964369 5.51735278 0.33896405 -0.08393356 0.79020113 +Sc 3.97118767 5.00502039 0.14871290 -0.71875483 1.24695718 0.00154218 +Sc 4.50227607 6.64608187 3.82404915 -0.14340624 -0.04361550 -0.21259041 +Sc 1.90223562 1.84444327 7.10372861 0.44657686 0.06405757 0.18733048 +S -0.83868399 5.68836787 3.51682426 -0.02574870 -0.04699643 -0.28872123 +S 5.55824419 1.54982090 3.42410593 0.31081960 0.10194752 0.39968145 +S -0.10577882 0.89296542 0.64012739 -0.40849540 -0.48938671 -0.95205331 +S 1.14033763 1.60151071 2.17808820 0.21032700 -0.06294511 0.69976115 +S 3.10640086 0.32425235 5.67995551 0.28700516 -0.50946999 0.45861682 +S 1.65518275 4.45176655 -0.71756114 -0.17635146 0.22608379 -0.52394223 +S 2.68857910 5.58497085 2.42403452 0.45440307 0.74013704 -0.16444439 +S 3.49420625 3.53029637 1.94897290 -0.13008338 -1.23694074 -0.34983268 +Li 7.01364160 2.92617463 1.29303489 -0.26291841 0.14115304 0.27031225 +Li 5.34857544 3.69281222 3.18327234 -0.15356165 0.06453902 -0.09122542 +Li 2.61936094 3.91056755 4.28381044 -0.15440618 -0.08799073 -0.36811647 +Li 4.92119614 1.85311795 5.69205954 0.12563083 -0.02359646 0.14348070 +16 +Lattice="7.55350462 -0.22613455 -0.09311459 -0.24106715 7.20301714 -0.22417606 -0.09442508 -0.23770994 7.12509547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.5892333984375 pbc="T T T" +Sc 6.80653192 4.42964369 5.51735278 0.33896405 -0.08393356 0.79020113 +Sc 3.97118767 5.00502039 0.14871290 -0.71875483 1.24695718 0.00154218 +Sc 4.50227607 6.64608187 3.82404915 -0.14340624 -0.04361550 -0.21259041 +Sc 1.90223562 1.84444327 7.10372861 0.44657686 0.06405757 0.18733048 +S -0.83868399 5.68836787 3.51682426 -0.02574870 -0.04699643 -0.28872123 +S 5.55824419 1.54982090 3.42410593 0.31081960 0.10194752 0.39968145 +S -0.10577882 0.89296542 0.64012739 -0.40849540 -0.48938671 -0.95205331 +S 1.14033763 1.60151071 2.17808820 0.21032700 -0.06294511 0.69976115 +S 3.10640086 0.32425235 5.67995551 0.28700516 -0.50946999 0.45861682 +S 1.65518275 4.45176655 -0.71756114 -0.17635146 0.22608379 -0.52394223 +S 2.68857910 5.58497085 2.42403452 0.45440307 0.74013704 -0.16444439 +S 3.49420625 3.53029637 1.94897290 -0.13008338 -1.23694074 -0.34983268 +Li 7.01364160 2.92617463 1.29303489 -0.26291841 0.14115304 0.27031225 +Li 5.34857544 3.69281222 3.18327234 -0.15356165 0.06453902 -0.09122542 +Li 2.61936094 3.91056755 4.28381044 -0.15440618 -0.08799073 -0.36811647 +Li 4.92119614 1.85311795 5.69205954 0.12563083 -0.02359646 0.14348070 +16 +Lattice="7.05104876 -3.1e-07 -3.1e-07 0.0 7.05104876 -3.1e-07 0.0 0.0 7.05104876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.69277954101562 pbc="T T T" +Sc 0.83260222 4.52036436 3.72263501 2.17771935 0.63189590 -3.73228741 +Sc 0.00000000 0.00000000 2.35034956 2.12292981 -0.86169219 1.89422905 +Sc 5.87587394 2.93793675 5.28828618 1.29474831 -0.40041798 0.65677863 +Sc 5.28828657 0.58758714 -0.00000026 -3.79681206 1.24724615 2.01742196 +S 4.11311175 2.93793683 -0.00000031 1.50474811 0.36184976 0.44300219 +S 3.52552438 5.87587379 -0.00000041 1.48139691 0.84684485 0.05863915 +S 1.76276219 3.52552430 1.76276196 -1.20608091 -1.07488525 0.75163138 +S 3.52552438 5.28828641 2.93793662 -0.61010450 0.17293504 1.44072258 +S 2.35034956 -0.00000010 4.11311165 -1.81059480 -1.37925017 -1.95223737 +S 4.11311175 1.17517464 5.28828634 -0.83047855 0.62442768 -3.79557085 +S 0.00000000 6.46346139 -0.00000028 3.40044856 -1.48273623 0.17661035 +S 0.58758737 4.70069917 5.87587371 -0.65093756 -1.28933334 2.44351983 +Li 6.46346139 2.35034928 1.76276180 0.26587173 2.70677662 -0.07167070 +Li 4.11311175 0.58758719 2.35034936 -1.28977418 0.06807739 0.89460808 +Li 3.52552438 3.52552422 4.70069889 -1.67999470 0.59702671 -0.20718494 +Li 5.28828657 5.87587371 5.28828608 -0.37308633 -0.76876599 -1.01821184 +16 +Lattice="7.05104876 -3.1e-07 -3.1e-07 0.0 7.05104876 -3.1e-07 0.0 0.0 7.05104876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.69277954101562 pbc="T T T" +Sc 0.83260222 4.52036436 3.72263501 2.17771935 0.63189590 -3.73228741 +Sc 0.00000000 0.00000000 2.35034956 2.12292981 -0.86169219 1.89422905 +Sc 5.87587394 2.93793675 5.28828618 1.29474831 -0.40041798 0.65677863 +Sc 5.28828657 0.58758714 -0.00000026 -3.79681206 1.24724615 2.01742196 +S 4.11311175 2.93793683 -0.00000031 1.50474811 0.36184976 0.44300219 +S 3.52552438 5.87587379 -0.00000041 1.48139691 0.84684485 0.05863915 +S 1.76276219 3.52552430 1.76276196 -1.20608091 -1.07488525 0.75163138 +S 3.52552438 5.28828641 2.93793662 -0.61010450 0.17293504 1.44072258 +S 2.35034956 -0.00000010 4.11311165 -1.81059480 -1.37925017 -1.95223737 +S 4.11311175 1.17517464 5.28828634 -0.83047855 0.62442768 -3.79557085 +S 0.00000000 6.46346139 -0.00000028 3.40044856 -1.48273623 0.17661035 +S 0.58758737 4.70069917 5.87587371 -0.65093756 -1.28933334 2.44351983 +Li 6.46346139 2.35034928 1.76276180 0.26587173 2.70677662 -0.07167070 +Li 4.11311175 0.58758719 2.35034936 -1.28977418 0.06807739 0.89460808 +Li 3.52552438 3.52552422 4.70069889 -1.67999470 0.59702671 -0.20718494 +Li 5.28828657 5.87587371 5.28828608 -0.37308633 -0.76876599 -1.01821184 12 -Lattice="7.37976862 1.83587237 -2.34748254 0.0 4.32223594 0.97245275 0.0 0.0 4.41128764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.12039107 stress="-0.20793537857496117 -0.0025875824588739377 -0.013660315545655478 -0.0025875824588739377 -0.20410463134003062 -0.014199782292816241 -0.013660315545655478 -0.014199782292816241 -0.254083379700506" free_energy=-50.23774691 pbc="T T T" -Li 4.75302573 3.36589071 1.40452033 0.10324458 -0.04275607 -0.02150248 -Li 6.70094311 5.12382011 2.49071310 0.11757460 0.08437434 0.07116097 -Li 2.26114642 0.78955219 1.62462803 -0.05851506 0.02613837 -0.06299590 -S 0.51313723 4.52519885 3.60086802 -0.10504379 -0.06600866 -0.03276821 -S 2.74871091 3.98159481 0.88175591 -0.00677627 -0.09563638 -0.11112176 -S 4.41452239 1.23871664 1.09539611 -0.03867239 -0.03031543 0.08215638 -S 6.72395227 3.77333445 0.52216228 0.09502491 0.14141889 0.03251586 -S 6.45828422 2.89074795 2.67327744 -0.13903140 -0.02813665 0.03676991 -S 1.32914031 2.44730011 0.59539621 0.13833272 -0.03521180 0.11887266 -Sc 3.15256159 2.65226161 3.47828213 -0.22434421 0.09364693 -0.05684826 -Sc 5.06655203 5.31141424 -0.12862849 -0.08579044 0.08675634 0.00182363 -Sc 3.85576372 1.73678443 3.25460593 0.20399675 -0.13426989 -0.05806278 -4 -Lattice="4.18805161 -1.8e-07 -1.8e-07 0.0 4.18805161 -1.8e-07 0.0 0.0 4.11320618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.27243384 stress="-0.2636127843814809 0.0453676812945291 -0.08024057069676098 0.0453676812945291 -0.3586008413124387 -0.08129082849490549 -0.08024057069676098 -0.08129082849490549 -0.08269745305223718" free_energy=-18.27259781 pbc="T T T" -Sc 1.27536801 1.77289110 2.71870674 6.35095535 2.87671538 7.10459311 -Li 3.53574741 3.92108566 2.25356352 -2.25308529 4.21935917 1.63568970 -S 3.83027206 2.25508064 1.63072681 -7.73830304 -3.04031822 -5.30743504 -S 1.25641548 0.00000007 1.64528254 3.64043298 -4.05575633 -3.43284778 -4 -Lattice="4.18805161 -1.8e-07 -1.8e-07 0.0 4.18805161 -1.8e-07 0.0 0.0 4.11320618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.54531184 stress="-0.10178299162708643 1.580350110673641e-06 -9.870509776945562e-07 1.580350110673641e-06 -0.10182843959396765 0.0001531862010802848 -9.870509776945562e-07 0.0001531862010802848 0.06624178365366896" free_energy=-21.61448728 pbc="T T T" -Sc 1.42656245 1.99057806 2.85209471 0.00082377 -0.00545740 -0.00203351 -Li 3.52200512 4.08026035 2.44199941 -0.00189456 0.00102397 0.00638576 -S 3.52098662 1.98431403 1.47725883 0.00350310 0.00842627 -0.00056160 -S 1.42824877 -0.10609501 1.47692662 -0.00243232 -0.00399284 -0.00379064 -4 -Lattice="4.62422969 -3.221e-05 0.0015645 -2.876e-05 4.62444851 0.00086103 0.00119568 0.00010445 3.40243785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.11387 stress="0.00012598526116253762 -6.421863773584781e-06 -0.0001162327970476899 -6.421863773584781e-06 0.0002145408786631572 -2.137446618269865e-05 -0.0001162327970476899 -2.137446618269865e-05 0.00010242423829531392" free_energy=-23.12578094 pbc="T T T" -Sc 1.57632680 2.19454289 2.53758937 -0.00332574 -0.00059044 0.00489456 -Li 3.88865391 4.50640927 1.64929749 0.00076241 0.00019381 -0.03752469 -S 3.88916095 2.19429688 1.32225569 0.00278691 -0.00007495 0.01969610 -S 1.57681414 4.50668619 1.32001505 -0.00022357 0.00047157 0.01293402 -4 -Lattice="4.39503059 -1.9e-07 -1.9e-07 0.0 4.39503059 -1.9e-07 0.0 0.0 3.64869577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74764323 stress="-0.14783760309879565 -0.018800602217600406 0.015116811764427416 -0.018800602217600406 0.030591295980543623 -0.03732383449718604 0.015116811764427416 -0.03732383449718604 0.0014786278237021696" free_energy=-18.77655435 pbc="T T T" -Sc 0.53551707 3.27943147 3.48695242 -0.02168892 0.05876409 0.19435810 -Li 2.58992512 3.05014162 2.20135957 1.18272103 1.99852382 -0.74056784 -S 1.92117876 1.20894226 1.82621001 -1.95206230 -1.81674686 0.14146384 -S 3.95552753 0.43950324 1.45947852 0.79103019 -0.24054105 0.40474591 -4 -Lattice="4.39503059 -1.9e-07 -1.9e-07 0.0 4.39503059 -1.9e-07 0.0 0.0 3.64869577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.91303817 stress="-0.09809014923805834 0.00021305062473671568 0.005420044030890905 0.00021305062473671568 0.03969055771032756 3.822232780392348e-05 0.005420044030890905 3.822232780392348e-05 -0.013356187777421851" free_energy=-19.972388 pbc="T T T" -Sc 0.60087694 3.55840652 3.61238151 0.00107233 -0.00282805 -0.00268162 -Li 2.79792504 2.89900262 1.78539486 0.00221112 -0.00080418 0.00528672 -S 1.67225570 0.75734395 2.02583347 -0.00246878 0.00667692 -0.00049301 -S 3.93109077 0.76326550 1.55039072 -0.00081468 -0.00304469 -0.00211209 -4 -Lattice="3.79866219 -0.00626479 0.09109541 0.00608886 3.45279695 -0.00052135 0.29064733 -0.00024212 6.29834583" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.47655723 stress="9.125829081627304e-06 -3.0510993210967724e-07 7.317938514260462e-06 -3.0510993210967724e-07 -1.2404206716033988e-05 1.642322054784536e-06 7.317938514260462e-06 1.642322054784536e-06 -1.627074047990003e-05" free_energy=-23.4765899 pbc="T T T" -Sc 0.81317863 2.42898757 6.24686283 0.00008621 0.00002729 0.00008308 -Li 2.56564007 2.42602010 3.14274397 0.00053323 0.00000954 0.00022539 -S 1.80767346 0.70064850 4.77508305 0.00024715 0.00003120 0.00004375 -S 3.32004360 0.69855874 1.51179079 -0.00086659 -0.00006804 -0.00035222 -4 -Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18255109 stress="-0.21016865984591954 -0.0002695707604223706 0.042658998304364724 -0.0002695707604223706 -0.11107788510928196 0.005149104051887062 0.042658998304364724 0.005149104051887062 -0.03913959350417205" free_energy=-19.19801022 pbc="T T T" -Sc 2.01559359 4.14123962 5.36222616 3.37856246 0.69191673 0.24916397 -Li 0.39928239 0.84351142 2.12159593 2.59827290 1.28981426 1.32661349 -S 2.88256415 0.91942351 2.44917161 -6.02726448 0.94168765 -1.39145456 -S 0.41391499 3.01764287 2.02851337 0.05042913 -2.92341863 -0.18432290 -4 -Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.92865186 stress="-0.09228105246984267 0.022226768171300985 -0.014770791648540825 0.022226768171300985 -0.039708275912947344 -0.02207871157322033 -0.014770791648540825 -0.02207871157322033 0.052562166028830376" free_energy=-21.96927244 pbc="T T T" -Sc 2.62051742 3.73828070 5.50080671 0.00010155 -0.00032242 -0.00025832 -Li 0.28704516 0.82363292 2.32836903 -0.00208448 0.00186430 -0.00031471 -S 2.44197561 1.28213983 2.21384322 0.00047448 -0.00368925 0.00774019 -S 0.36181691 3.07776401 1.91848817 0.00150845 0.00214737 -0.00716717 -4 -Lattice="4.13914986 0.74133444 0.92135358 0.0 4.20501347 0.92135358 0.0 0.0 4.30476837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.92865186 stress="-0.09228105246984267 0.022226768171300985 -0.014770791648540825 0.022226768171300985 -0.039708275912947344 -0.02207871157322033 -0.014770791648540825 -0.02207871157322033 0.052562166028830376" free_energy=-21.96927244 pbc="T T T" -Sc 2.62051742 3.73828070 5.50080671 0.00010155 -0.00032242 -0.00025832 -Li 0.28704516 0.82363292 2.32836903 -0.00208448 0.00186430 -0.00031471 -S 2.44197561 1.28213983 2.21384322 0.00047448 -0.00368925 0.00774019 -S 0.36181691 3.07776401 1.91848817 0.00150845 0.00214737 -0.00716717 -4 -Lattice="3.94035329 -2.27496434 -2e-07 0.0 4.54992821 -2e-07 0.0 0.0 4.67803593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.53647575 stress="-0.1542959831398384 0.050845998070626695 0.023859442687980584 0.050845998070626695 -0.011974142357925986 0.025146857260894565 0.023859442687980584 0.025146857260894565 -0.17823833081986262" free_energy=-16.53647575 pbc="T T T" -Sc 0.43840753 2.27252256 4.17339010 -1.14988297 -0.89549969 5.16329728 -S 1.66538894 -0.00000003 0.46780379 0.42171702 0.24245735 -2.15323052 -S 0.00000000 3.18494975 2.33901782 -7.18441640 4.11212265 -1.01181520 -Na 1.66538886 2.27496380 1.87121419 7.91258235 -3.45908031 -1.99825155 -4 -Lattice="3.94035329 -2.27496434 -2e-07 0.0 4.54992821 -2e-07 0.0 0.0 4.67803593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.93396623 stress="-0.009831250984136192 -0.005577588284578719 -2.842795819680457e-05 -0.005577588284578719 0.00031862208783517415 2.6733968929475973e-05 -2.842795819680457e-05 2.6733968929475973e-05 -0.0908858592302335" free_energy=-20.93601494 pbc="T T T" -Sc 0.03348839 2.42355709 4.55271746 0.00650969 -0.00414006 -0.00195986 -S 1.29974283 0.18957953 -0.12470583 0.00034995 -0.00315741 -0.00073607 -S -0.10551316 2.56681619 2.21387090 -0.00356769 0.00473495 -0.00067231 -Na 2.54146723 2.55248330 2.20954333 -0.00329195 0.00256252 0.00336824 -4 -Lattice="3.90739027 -2.25625356 1.27e-06 -0.00028349 4.51184361 3.15e-06 -5.88e-06 9.16e-06 5.05753591" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.32266588 stress="2.514547989090218e-06 4.587771350907482e-06 -6.901236640489119e-08 4.587771350907482e-06 -1.010475361443996e-06 3.825046452706296e-07 -6.901236640489119e-08 3.825046452706296e-07 -2.380879829650302e-06" free_energy=-21.32601226 pbc="T T T" -Sc -0.04270178 2.48109143 4.92089842 0.00034272 -0.00010486 0.00019054 -S 1.25993388 0.22509087 4.92249820 -0.00033512 0.00025007 -0.00069533 -S 3.86484875 0.22456487 2.39314471 -0.00003828 0.00011392 -0.00038480 -Na 2.56232927 2.48042134 2.39049169 0.00003067 -0.00025913 0.00088959 -4 -Lattice="4.42339122 -1.9e-07 -1.9e-07 0.0 4.42339122 -1.9e-07 0.0 0.0 4.42339122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.50354847 stress="0.04515572536183647 0.00041339383024406194 -0.04506633086054329 0.00041339383024406194 -0.04052018340373976 -0.0003972512529125528 -0.04506633086054329 -0.0003972512529125528 -0.0632215930721937" free_energy=-16.5216184 pbc="T T T" -Na 1.52697270 1.75329770 0.78012501 3.73613273 0.02112282 3.25522549 -S 3.53871271 3.98105199 2.21169560 -1.29298550 0.00073163 0.18117235 -S 3.98105210 1.76935632 -0.00000025 -1.44367720 0.03149310 -2.38349285 -Sc 1.32701706 3.98105195 3.53871297 -0.99947004 -0.05334754 -1.05290499 -4 -Lattice="4.42339122 -1.9e-07 -1.9e-07 0.0 4.42339122 -1.9e-07 0.0 0.0 4.42339122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.58110758 stress="0.15727468283376914 -3.392591009901223e-06 0.0008559859332582267 -3.392591009901223e-06 -0.017968208109056936 3.416685731730782e-05 0.0008559859332582267 3.416685731730782e-05 -0.032888437888757394" free_energy=-17.65632313 pbc="T T T" -Na 1.51674206 1.76730415 1.45351524 -0.00936559 0.00040891 -0.00137626 -S 3.69010451 3.97546838 1.93242625 0.00275735 -0.00213900 0.00116106 -S 3.68694626 1.76175004 -0.41153738 0.00420794 -0.00187492 0.00119517 -Sc 1.47996174 3.98023539 3.55612927 0.00240031 0.00360501 -0.00097997 -4 -Lattice="3.38846206 -4.352e-05 -0.00535352 -0.00018112 3.72375635 -0.00014289 0.00900177 0.000122 6.59493614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.74078108 stress="-1.409108066295908e-06 -5.151566870248517e-06 -5.370806119804292e-06 -5.151566870248517e-06 2.0207784572361175e-05 -7.94128427217155e-06 -5.370806119804292e-06 -7.94128427217155e-06 -1.7243872892243866e-05" free_energy=-21.74174808 pbc="T T T" -Na 1.14171282 1.48622410 1.91172462 0.00027823 -0.00013576 -0.00021614 -S 2.83821405 3.34805939 3.25556210 -0.00002281 -0.00007999 -0.00009369 -S 2.84117993 1.48613399 6.08454042 0.00073178 0.00013846 0.00041937 -Sc 1.14734924 3.34803029 5.06670736 -0.00098720 0.00007730 -0.00010954 -16 -Lattice="9.62311438 -4.2e-07 -4.2e-07 0.0 6.11061419 -2.7e-07 0.0 0.0 5.71585156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.33435813 stress="-0.07744059505003108 0.0011824878889157737 -0.009352707251787157 0.0011824878889157737 -0.05312236371137541 -0.017976765811011892 -0.009352707251787157 -0.017976765811011892 -0.06897993845698239" free_energy=-74.43461817 pbc="T T T" -Sc 4.64649278 2.18435647 5.47757501 2.34574176 -0.95454826 2.23088620 -Sc 6.41540962 4.58296036 -0.00000048 -1.40797489 2.31768673 1.42282038 -Sc 2.40577860 4.07374271 5.23953033 0.89895519 3.42073360 3.67817786 -Sc 8.82118821 5.60139598 1.42896226 2.65121195 3.61173755 -1.03487417 -S 1.60385243 -0.00000007 0.95264188 -2.93626696 -2.17030817 -1.20183491 -S 0.00000000 1.52765355 2.85792571 0.31863272 -1.11738480 0.72562625 -S 7.21733579 2.54608895 5.23953019 -1.18131903 -2.51722816 -2.26326282 -S 8.01926195 3.56452457 1.42896238 -0.12053515 -1.22745907 2.74512465 -S 0.80192617 3.05530706 4.28688850 -5.50405592 -0.14629237 -1.03606995 -S 3.20770476 2.54608913 3.81056747 2.44382661 -0.42473366 -3.09246775 -S 3.20770476 1.01843558 1.90528365 0.99954402 1.54594023 0.62911998 -S 4.00963102 -0.00000018 -0.00000018 2.07699533 -2.93694813 -1.58670805 -Li 0.00000000 5.60139636 4.28688842 0.41751617 0.11129233 0.12424890 -Li 4.81155719 4.58296043 3.81056731 -1.11698895 0.27025875 -1.29568313 -Li 7.21733579 5.60139605 3.33424616 -0.28290118 0.21390013 0.17021116 -Li 5.61348336 2.03687113 2.85792545 0.39761835 0.00335329 -0.21531459 -16 -Lattice="9.62311438 -4.2e-07 -4.2e-07 0.0 6.11061419 -2.7e-07 0.0 0.0 5.71585156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.33435813 stress="-0.07744059505003108 0.0011824878889157737 -0.009352707251787157 0.0011824878889157737 -0.05312236371137541 -0.017976765811011892 -0.009352707251787157 -0.017976765811011892 -0.06897993845698239" free_energy=-74.43461817 pbc="T T T" -Sc 4.64649278 2.18435647 5.47757501 2.34574176 -0.95454826 2.23088620 -Sc 6.41540962 4.58296036 -0.00000048 -1.40797489 2.31768673 1.42282038 -Sc 2.40577860 4.07374271 5.23953033 0.89895519 3.42073360 3.67817786 -Sc 8.82118821 5.60139598 1.42896226 2.65121195 3.61173755 -1.03487417 -S 1.60385243 -0.00000007 0.95264188 -2.93626696 -2.17030817 -1.20183491 -S 0.00000000 1.52765355 2.85792571 0.31863272 -1.11738480 0.72562625 -S 7.21733579 2.54608895 5.23953019 -1.18131903 -2.51722816 -2.26326282 -S 8.01926195 3.56452457 1.42896238 -0.12053515 -1.22745907 2.74512465 -S 0.80192617 3.05530706 4.28688850 -5.50405592 -0.14629237 -1.03606995 -S 3.20770476 2.54608913 3.81056747 2.44382661 -0.42473366 -3.09246775 -S 3.20770476 1.01843558 1.90528365 0.99954402 1.54594023 0.62911998 -S 4.00963102 -0.00000018 -0.00000018 2.07699533 -2.93694813 -1.58670805 -Li 0.00000000 5.60139636 4.28688842 0.41751617 0.11129233 0.12424890 -Li 4.81155719 4.58296043 3.81056731 -1.11698895 0.27025875 -1.29568313 -Li 7.21733579 5.60139605 3.33424616 -0.28290118 0.21390013 0.17021116 -Li 5.61348336 2.03687113 2.85792545 0.39761835 0.00335329 -0.21531459 -4 -Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.98905328 stress="-0.39312395492670515 0.10905681557302625 -0.08240820949819717 0.10905681557302625 -0.5368558727629638 0.06261498388979612 -0.08240820949819717 0.06261498388979612 -0.4707382033345422" free_energy=-10.00583472 pbc="T T T" -Li 3.53537237 1.67073882 2.83087103 1.83809140 -0.44524988 0.44774348 -S 0.34603360 1.22984450 1.25753946 -5.04521055 4.02062576 -4.61764222 -S 0.87634551 3.38727707 1.29386887 0.14572356 -2.98894153 4.75823250 -Sc 2.97371693 3.03850177 1.39754922 3.06139559 -0.58643436 -0.58833377 -4 -Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.95457266 stress="-0.6373107991053767 0.10340726627709383 -0.15524924681262708 0.10340726627709383 -0.36798029991575826 -0.06456840622748901 -0.15524924681262708 -0.06456840622748901 -0.3588545764217408" free_energy=-11.00614451 pbc="T T T" -Li 3.56734513 1.65358358 3.34334141 0.00092100 0.00435914 -0.00250356 -S 0.03097795 1.32024022 1.22714970 0.00351070 0.00212636 0.00318679 -S 1.06810386 3.30104555 0.89740793 -0.00365698 -0.00624476 -0.00070378 -Sc 3.06504147 3.05149278 1.31192958 -0.00077472 -0.00024073 0.00002056 -4 -Lattice="4.95619489 2.33999078 0.86423837 0.0 3.2690146 -1.1679733 0.0 0.0 2.95019548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.95457266 stress="-0.6373107991053767 0.10340726627709383 -0.15524924681262708 0.10340726627709383 -0.36798029991575826 -0.06456840622748901 -0.15524924681262708 -0.06456840622748901 -0.3588545764217408" free_energy=-11.00614451 pbc="T T T" -Li 3.56734513 1.65358358 3.34334141 0.00092100 0.00435914 -0.00250356 -S 0.03097795 1.32024022 1.22714970 0.00351070 0.00212636 0.00318679 -S 1.06810386 3.30104555 0.89740793 -0.00365698 -0.00624476 -0.00070378 -Sc 3.06504147 3.05149278 1.31192958 -0.00077472 -0.00024073 0.00002056 -4 -Lattice="1.1204594 -5.94091069 -3.44996697 0.0 6.04564712 -3.44996697 0.0 0.0 6.96075579" Properties=species:S:1:pos:R:3:forces:R:3 energy=78.82391493 stress="-9.909502351053156 -0.8577203849185016 -0.5839544789592777 -0.8577203849185016 -0.4670539441939659 0.2172582929753359 -0.5839544789592777 0.2172582929753359 -0.3473388077290312" free_energy=78.79472617 pbc="T T T" -Li 0.96276773 -2.12285250 2.28086152 0.18479657 -1.30769404 -1.17165433 -S 0.23120586 -1.11907849 4.09726665 2.12170014 -12.12713222 11.55999269 -S 0.02826766 0.24258605 2.95854357 -2.28850094 13.25977949 -10.30723685 -Sc 1.00841346 -0.09426280 -0.06082185 -0.01799576 0.17504676 -0.08110152 -4 -Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.13537248 stress="-0.846891764556199 -0.02429109491721776 -0.006326444824128593 -0.02429109491721776 -0.975987151103984 -0.11113752639274563 -0.006326444824128593 -0.11113752639274563 -0.23223956335988" free_energy=-11.15217753 pbc="T T T" -Li 2.64600013 2.74761489 2.23404077 -3.98725514 1.11519987 3.51074884 -S 2.64116117 1.10279436 1.38883212 -5.05387464 -3.13690247 -6.52729970 -S 0.50181401 2.31796204 1.40529409 4.60919157 -3.46770334 -8.88858336 -Sc 0.73530948 0.36765478 2.20592850 4.43193821 5.48940594 11.90513422 -4 -Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.86969316 stress="-0.28959147037629773 1.9756872987070864e-07 -2.3284636360111343e-06 1.9756872987070864e-07 -0.28953784498388807 -1.472833874471176e-06 -2.3284636360111343e-06 -1.472833874471176e-06 0.043738080995720394" free_energy=-19.90209196 pbc="T T T" -Li 2.54878030 2.55293631 2.70579568 0.00429153 0.00061574 0.00172735 -S 2.55071990 0.71514858 0.89250710 -0.00193399 -0.00074002 -0.00825655 -S 0.71379020 2.55320062 0.89821774 -0.00440346 -0.00002822 0.00778152 -Sc 0.71099441 0.71474052 2.73757492 0.00204591 0.00015250 -0.00125231 -4 -Lattice="3.67654739 -1.6e-07 -1.6e-07 0.0 3.67654739 -1.6e-07 0.0 0.0 3.67654739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.86969316 stress="-0.28959147037629773 1.9756872987070864e-07 -2.3284636360111343e-06 1.9756872987070864e-07 -0.28953784498388807 -1.472833874471176e-06 -2.3284636360111343e-06 -1.472833874471176e-06 0.043738080995720394" free_energy=-19.90209196 pbc="T T T" -Li 2.54878030 2.55293631 2.70579568 0.00429153 0.00061574 0.00172735 -S 2.55071990 0.71514858 0.89250710 -0.00193399 -0.00074002 -0.00825655 -S 0.71379020 2.55320062 0.89821774 -0.00440346 -0.00002822 0.00778152 -Sc 0.71099441 0.71474052 2.73757492 0.00204591 0.00015250 -0.00125231 -4 -Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.48728584 stress="-0.6970058302201385 0.20740365261607493 -0.03936911605819383 0.20740365261607493 -0.33555057430032875 -0.08780846345751396 -0.03936911605819383 -0.08780846345751396 -0.39149539802097705" free_energy=-9.50194097 pbc="T T T" -Li 1.29341924 3.53582574 3.07575077 -0.93039630 -2.15634429 0.11098942 -S 2.60951643 0.15855771 1.19185331 -3.22099521 -10.48510175 -6.59494261 -S 1.43742832 1.35709019 1.54452930 3.48584134 10.58114503 6.48279835 -Sc 0.00000000 4.62796058 1.52427566 0.66555016 2.06030101 0.00115484 -4 -Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.33138014 stress="-0.4408084141418524 0.05992327234937518 0.074205008890116 0.05992327234937518 -0.27288441173339084 0.014182037607473245 0.074205008890116 0.014182037607473245 -0.35617131838127997" free_energy=-15.34056 pbc="T T T" -Li 1.36278317 3.71434714 2.96390554 -0.00082652 -0.00040207 -0.00146980 -S 2.27117147 -0.40317773 0.71098814 -0.00049244 -0.00290633 -0.00513586 -S 1.52947342 1.83895524 2.23913529 -0.00012060 0.00169406 0.00346452 -Sc 0.17693593 4.52930958 1.42238005 0.00143956 0.00161434 0.00314113 -4 -Lattice="2.86400212 -1.22345036 0.06737526 0.0 5.78495073 0.44252814 0.0 0.0 2.92563288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.33138014 stress="-0.4408084141418524 0.05992327234937518 0.074205008890116 0.05992327234937518 -0.27288441173339084 0.014182037607473245 0.074205008890116 0.014182037607473245 -0.35617131838127997" free_energy=-15.34056 pbc="T T T" -Li 1.36278317 3.71434714 2.96390554 -0.00082652 -0.00040207 -0.00146980 -S 2.27117147 -0.40317773 0.71098814 -0.00049244 -0.00290633 -0.00513586 -S 1.52947342 1.83895524 2.23913529 -0.00012060 0.00169406 0.00346452 -Sc 0.17693593 4.52930958 1.42238005 0.00143956 0.00161434 0.00314113 -4 -Lattice="5.40303455 -2.4e-07 -2.4e-07 0.0 5.40303455 -2.4e-07 0.0 0.0 3.1534209" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.20108037 stress="-0.07346954639821443 0.016810337250178903 -0.019773751575641516 0.016810337250178903 0.03300802637077152 0.03922648922976969 -0.019773751575641516 0.03922648922976969 -0.072535285692767" free_energy=-16.22872386 pbc="T T T" -Sc 1.73206473 2.83228668 2.61362022 1.19449012 -2.25018175 2.15054585 -S 3.78212397 5.40303433 2.83807856 -0.45166896 0.79673079 -0.24141305 -S 1.08060691 4.32242759 1.26136812 -1.04959131 1.50778063 -2.29474812 -Na 4.32242748 2.70151725 0.63068418 0.30677015 -0.05432967 0.38561531 -4 -Lattice="5.40303455 -2.4e-07 -2.4e-07 0.0 5.40303455 -2.4e-07 0.0 0.0 3.1534209" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.77751504 stress="-0.06871645355493132 -0.01277215600598533 0.00018014774791550874 -0.01277215600598533 0.0016884106938530109 -6.330230929805864e-05 0.00018014774791550874 -6.330230929805864e-05 -0.0999138073804054" free_energy=-17.83121512 pbc="T T T" -Sc 1.91126706 2.62738172 2.62465776 -0.00336179 -0.00242635 0.00052713 -S 3.32976717 6.13283233 2.62297169 0.00724288 -0.00017795 0.00141244 -S 1.06650283 4.14383407 1.04732499 -0.00119717 0.00102136 0.00339474 -Na 4.60968608 2.35521768 1.04879664 -0.00268392 0.00158294 -0.00533431 -4 -Lattice="6.74735843 0.7963576 -0.00048834 0.6357057 3.75325251 0.00091162 -1.613e-05 0.00050236 4.0238173" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.74608237 stress="-7.433993134947136e-06 -3.3597731549173285e-06 -2.5954067398160355e-06 -3.3597731549173285e-06 -6.225112681409563e-06 -1.3873127164283236e-06 -2.5954067398160355e-06 -1.3873127164283236e-06 -2.9889089241664717e-06" free_energy=-21.74608238 pbc="T T T" -Sc 2.97954446 2.71626750 3.34873055 0.00009734 0.00034619 0.00018642 -S 4.20034479 0.57904799 3.34839181 0.00041591 -0.00038902 -0.00005897 -S 1.62704434 2.94617463 1.33678813 -0.00067324 -0.00067777 0.00025541 -Na 5.98621198 2.21547251 1.33751526 0.00015999 0.00072060 -0.00038286 -4 -Lattice="3.62897206 -2e-07 -0.79587327 0.0 5.48842753 -2.4e-07 0.0 0.0 4.45152788" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.22904772 stress="-0.15798340419773027 0.00041779930583792975 0.03709570342520879 0.00041779930583792975 -0.012332077071586739 0.00800869634684411 0.03709570342520879 0.00800869634684411 0.0408506656509065" free_energy=-17.24536523 pbc="T T T" -Na 2.09322168 0.44531059 0.43593595 -0.79281409 0.83160633 -2.15910376 -S 2.17738324 2.74421364 -0.47752408 -0.49485301 -0.47455514 -0.60042781 -S 0.36289721 4.93958476 1.25587082 0.94147124 -1.87148495 2.66572064 -Sc 0.48386293 2.19537099 1.97126316 0.34619586 1.51443377 0.09381093 -4 -Lattice="3.62897206 -2e-07 -0.79587327 0.0 5.48842753 -2.4e-07 0.0 0.0 4.45152788" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.21518449 stress="-0.030784108075034025 0.00036205563261206214 -0.001835453739508218 0.00036205563261206214 0.012293644592170546 0.0026592437217518535 -0.001835453739508218 0.0026592437217518535 0.017938731271493036" free_energy=-21.21536863 pbc="T T T" -Na 2.06454957 -0.17443831 -0.37034806 0.00312817 -0.00670072 0.00016440 -S 1.98904133 2.53804724 -0.25044809 0.00162188 -0.00194577 -0.00352891 -S 0.49371693 5.15515871 2.01990220 -0.00254910 0.00351947 0.00560456 -Sc 0.57005726 2.80571228 1.78643980 -0.00220095 0.00512702 -0.00224005 -4 -Lattice="4.17815536 0.00376705 -1.18128998 0.00644567 5.18080267 -0.00569114 -0.40804484 -0.00511346 4.33283411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.47515989 stress="1.498862839978847e-05 5.309289805859587e-06 1.705520455438667e-05 5.309289805859587e-06 2.7813949736545802e-05 9.483455071522163e-06 1.705520455438667e-05 9.483455071522163e-06 1.4427366933152544e-05" free_energy=-21.475256 pbc="T T T" -Na 2.21754105 5.02003874 -0.38135598 -0.00021557 -0.00001337 0.00015681 -S 2.20799035 2.42530643 -0.37061552 -0.00039622 0.00011846 0.00040157 -S 0.49773023 5.00013182 1.69041036 0.00037863 0.00080679 -0.00026574 -Sc 0.59222670 2.48148531 1.57235579 0.00023316 -0.00091188 -0.00029264 -4 -Lattice="4.58018277 -2e-07 -2e-07 0.0 4.58018277 -2e-07 0.0 0.0 4.58018277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.40452478 stress="-0.035823233253360925 -0.0010135533679109345 -0.017526025124482956 -0.0010135533679109345 -0.0639313518061791 -0.030920223736172 -0.017526025124482956 -0.030920223736172 0.0542123738434219" free_energy=-17.42349682 pbc="T T T" -Sc 1.81176101 0.65853764 1.63116754 1.14857218 1.17157804 0.41794449 -S 3.66414617 1.37405481 0.00000001 -1.07064031 0.16596660 0.85764309 -S 0.91603655 4.12216445 -0.00000022 -0.10952118 -1.98903313 -1.49364255 -Na 4.12216426 2.74810957 2.29009141 0.03158931 0.65148850 0.21805497 -4 -Lattice="4.58018277 -2e-07 -2e-07 0.0 4.58018277 -2e-07 0.0 0.0 4.58018277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.16461407 stress="-0.04601087070737015 0.003321011822868312 4.8757333608447075e-05 0.003321011822868312 -0.01362187032107765 -1.6236755462709596e-05 4.8757333608447075e-05 -1.6236755462709596e-05 0.08462663471040957" free_energy=-17.26577004 pbc="T T T" -Sc 2.05625968 0.50863017 1.99884368 -0.00090019 -0.00200808 -0.00485125 -S 3.39219974 1.15410263 -0.15885427 0.00376430 -0.00027382 -0.00094036 -S 0.71770324 4.44141529 -0.16086041 0.00115585 0.00442850 -0.00064102 -Na 4.34794534 2.79871838 2.24212969 -0.00401996 -0.00214659 0.00643263 -4 -Lattice="6.75078993 0.4230395 -0.00206605 0.04510481 3.79032043 -4.018e-05 0.00099851 8.513e-05 3.5102239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.03100004 stress="-6.20155722596848e-06 -1.6985830180452476e-06 2.1476908071981773e-06 -1.6985830180452476e-06 4.261228076459522e-06 -2.6225448214953755e-06 2.1476908071981773e-06 -2.6225448214953755e-06 -4.175700676907543e-06" free_energy=-21.0310518 pbc="T T T" -Sc 3.03574351 0.61085126 1.62794324 -0.00001061 0.00002912 -0.00001151 -S 4.56966960 1.47989834 3.38259757 -0.00012101 -0.00066254 -0.00009563 -S 1.54798816 3.53169649 3.38344769 0.00012171 0.00045057 0.00010615 -Na 6.43400253 2.71646026 1.62686768 0.00000992 0.00018285 0.00000100 -4 -Lattice="3.92276721 -1.1e-07 1.73930245 0.0 5.5156892 -2.4e-07 0.0 0.0 3.12460769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.1756082 stress="-0.06685302035958907 0.029082955883311813 0.03140944558588831 0.029082955883311813 -0.13549316750209817 0.0024646815081025555 0.03140944558588831 0.0024646815081025555 -0.08992245704974901" free_energy=-20.18475237 pbc="T T T" -Sc 2.30461581 3.14885632 1.09416104 -0.78407633 -1.40252547 0.34187440 -Li 2.69469374 0.15928630 1.43888737 5.13870262 -1.56838424 -0.81359053 -S 1.18042605 1.04863872 1.72518873 -3.43840777 5.18621331 2.07932798 -S 0.00000000 4.41255136 1.24984326 -0.91621852 -2.21530360 -1.60761185 -4 -Lattice="3.92276721 -1.1e-07 1.73930245 0.0 5.5156892 -2.4e-07 0.0 0.0 3.12460769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.59666892 stress="-0.014115887528496886 0.003713204351358864 -0.00019901745279542654 0.003713204351358864 -0.05792792142582737 0.0020643751488200472 -0.00019901745279542654 0.0020643751488200472 -0.15513093979357612" free_energy=-23.6001498 pbc="T T T" -Sc 1.79004357 3.05946582 1.04051828 0.00061741 -0.00466589 -0.00764468 -Li 3.29274255 0.38525552 1.02440481 -0.00043116 -0.00494857 0.00374441 -S 1.55759482 1.25712354 2.59088707 0.00111657 0.00577815 0.00192396 -S -0.46064530 4.06748787 0.85227025 -0.00130282 0.00383631 0.00197631 -4 -Lattice="3.14637575 0.01707376 1.90153703 -0.00825211 6.14649967 -0.00233623 -0.09475007 -2.455e-05 3.62209836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90101345 stress="-4.644522272634576e-05 -6.403482529209055e-06 -1.7354079218879588e-06 -6.403482529209055e-06 -2.0257442018966704e-06 3.1435735203058585e-06 -1.7354079218879588e-06 3.1435735203058585e-06 1.339390409359792e-06" free_energy=-24.90105616 pbc="T T T" -Sc 2.02389610 3.22236468 1.11951154 0.00052686 -0.00010828 0.00017724 -Li 1.93382371 0.14930804 4.74346191 -0.00018252 -0.00056788 -0.00034594 -S 0.91255334 1.74508103 2.90140612 0.00024120 0.00020571 0.00015585 -S 3.04094064 4.69942229 2.95992231 -0.00058554 0.00047044 0.00001284 -4 -Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.00127955 stress="-0.011165619032106151 -0.024450784521146848 0.0071909384211631105 -0.024450784521146848 -0.2487477008065452 -0.03491572160881203 0.0071909384211631105 -0.03491572160881203 -0.0004772701274458642" free_energy=-18.02669215 pbc="T T T" -Sc 0.09078755 0.23253372 4.02153544 0.00778244 0.61245742 1.28534323 -Li 0.17399831 2.64901224 2.25202128 -1.98833706 -1.61254075 -0.30597415 -S 2.45367094 0.69646040 2.00233738 0.85211444 1.74519262 1.04883891 -S 2.03328584 2.84660025 1.62662886 1.12844018 -0.74510929 -2.02820798 -4 -Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47708918 stress="0.02455570691098678 1.6666839132046834e-05 4.0115864359515685e-06 1.6666839132046834e-05 -0.32661957539906206 7.995441846856839e-06 4.0115864359515685e-06 7.995441846856839e-06 0.0021173810589659556" free_energy=-18.55169567 pbc="T T T" -Sc 0.17128258 0.08133866 4.39474705 -0.00044254 -0.00166191 -0.00738975 -Li 0.17145158 2.11439247 2.32179037 -0.00083755 0.00093349 0.00541615 -S 2.20415460 1.10141502 1.59276895 -0.00050686 -0.00157557 -0.00315917 -S 2.20485393 3.12746045 1.59321663 0.00178695 0.00230398 0.00513277 -4 -Lattice="4.06657168 -1.8e-07 -1.8e-07 0.0 4.06657168 -1.8e-07 0.0 0.0 4.06657168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47708918 stress="0.02455570691098678 1.6666839132046834e-05 4.0115864359515685e-06 1.6666839132046834e-05 -0.32661957539906206 7.995441846856839e-06 4.0115864359515685e-06 7.995441846856839e-06 0.0021173810589659556" free_energy=-18.55169567 pbc="T T T" -Sc 0.17128258 0.08133866 4.39474705 -0.00044254 -0.00166191 -0.00738975 -Li 0.17145158 2.11439247 2.32179037 -0.00083755 0.00093349 0.00541615 -S 2.20415460 1.10141502 1.59276895 -0.00050686 -0.00157557 -0.00315917 -S 2.20485393 3.12746045 1.59321663 0.00178695 0.00230398 0.00513277 -4 -Lattice="3.09696511 -1.4e-07 -1.4e-07 0.0 5.0881568 -2.2e-07 0.0 0.0 4.71086824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.96236715 stress="-0.8436363459074138 0.04026404849035231 0.027797380764276847 0.04026404849035231 -0.3501537415518378 -0.070710984000897 0.027797380764276847 -0.070710984000897 -0.14105869822713618" free_energy=-8.98202302 pbc="T T T" -Sc 1.60886709 4.37625068 2.61026639 -4.14737138 13.78125412 11.24283581 -Li 2.98246018 1.62469524 2.85000051 1.39685122 -3.31327594 4.42221167 -S 1.47573992 2.19818925 2.16506024 -1.39398815 -5.79379657 -3.19546058 -S 0.00000000 3.56170976 1.88434747 4.14450831 -4.67418161 -12.46958690 -4 -Lattice="3.09696511 -1.4e-07 -1.4e-07 0.0 5.0881568 -2.2e-07 0.0 0.0 4.71086824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.15010017 stress="-0.06576485847570795 -1.0387806053298765e-06 0.00028715204305645054 -1.0387806053298765e-06 0.02084873528695046 -1.775987093469889e-05 0.00028715204305645054 -1.775987093469889e-05 0.0718185951325049" free_energy=-23.1931587 pbc="T T T" -Sc 1.50944574 4.21291830 2.63337684 -0.00063352 -0.00175017 -0.00882320 -Li 3.06725763 1.66737516 4.75996159 0.00043935 0.00136556 0.00595299 -S 1.52440916 1.66859817 2.22699593 0.00412866 -0.00089751 -0.00503709 -S -0.03404537 4.21195330 -0.11065975 -0.00393449 0.00128212 0.00790729 -4 -Lattice="3.64548818 -6.7e-07 0.0007607 1.08e-06 5.04990929 -2.093e-05 -0.0006882 1.612e-05 3.73789848" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.61390691 stress="-1.1053132201590543e-05 4.044497913572351e-09 9.192613229274254e-06 4.044497913572351e-09 3.244473756834887e-06 7.301941526370825e-08 9.192613229274254e-06 7.301941526370825e-08 2.6053775506446338e-05" free_energy=-24.63698233 pbc="T T T" -Sc 1.78514430 4.18058506 1.88644298 -0.00031324 0.00001727 0.00053745 -Li 3.60812396 1.65563328 0.01856117 0.00001980 -0.00000623 -0.00041970 -S 1.78507517 1.65564006 1.88675911 -0.00007630 -0.00000191 0.00026431 -S 3.60740178 4.18061142 3.75601255 0.00036974 -0.00000913 -0.00038207 -4 -Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.84216628 stress="-0.46161176672938253 0.035816379970235054 0.1549239461040574 0.035816379970235054 -1.1774500853083476 0.03435963771741488 0.1549239461040574 0.03435963771741488 -0.45862176474844746" free_energy=-8.86319617 pbc="T T T" -Li 2.63769860 2.35376868 3.79031022 0.27393657 0.35019104 6.56638591 -S 1.15391269 2.89590967 2.75300944 -11.34647551 -0.26727097 1.51040329 -S 2.71191440 0.56617298 2.84037132 0.34326293 6.59492646 9.77281537 -Sc 3.00992968 2.20284587 1.94754313 10.72927602 -6.67784653 -17.84960456 -4 -Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75837686 stress="-0.2682676640016042 0.026114628460318125 -0.020319648681269786 0.026114628460318125 -0.2161662560005819 0.0031355836708511784 -0.020319648681269786 0.0031355836708511784 -0.2472021453553843" free_energy=-17.80989294 pbc="T T T" -Li 2.18202551 2.36849565 4.10019064 -0.00023735 -0.00080246 -0.00348963 -S 1.08105487 2.90269905 2.31780704 -0.00230960 0.00397527 0.00285877 -S 3.07158304 0.62207414 3.34959512 0.00618983 -0.00175741 0.00010194 -Sc 3.17879195 2.12542835 1.56364136 -0.00364288 -0.00141540 0.00052893 -4 -Lattice="3.34436631 -0.94462569 1.98863945 0.0 3.38170691 -0.39441906 0.0 0.0 4.75329709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75837686 stress="-0.2682676640016042 0.026114628460318125 -0.020319648681269786 0.026114628460318125 -0.2161662560005819 0.0031355836708511784 -0.020319648681269786 0.0031355836708511784 -0.2472021453553843" free_energy=-17.80989294 pbc="T T T" -Li 2.18202551 2.36849565 4.10019064 -0.00023735 -0.00080246 -0.00348963 -S 1.08105487 2.90269905 2.31780704 -0.00230960 0.00397527 0.00285877 -S 3.07158304 0.62207414 3.34959512 0.00618983 -0.00175741 0.00010194 -Sc 3.17879195 2.12542835 1.56364136 -0.00364288 -0.00141540 0.00052893 -4 -Lattice="3.20896068 -1.4e-07 -1.4e-07 0.0 3.20896068 -1.4e-07 0.0 0.0 5.40207289" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.90912279 stress="-1.4861437591450342 -0.5951448024275153 0.0762724509729658 -0.5951448024275153 -1.6645902445813545 0.12699950460418052 0.0762724509729658 0.12699950460418052 -0.4211170780616599" free_energy=7.88104202 pbc="T T T" -Li 1.76610308 1.95362212 1.36816263 0.20853730 -0.82392869 -6.47151684 -S 2.64872540 0.14858773 2.53721322 5.53659574 9.77001854 -16.47204714 -S 0.91146873 0.69193050 2.81852320 -0.15572914 3.62054735 -2.69061489 -Sc 1.60448034 2.24627253 3.24124389 -5.58940389 -12.56663720 25.63417887 -16 -Lattice="6.40692062 -3.69903784 -3.2e-07 0.0 7.39807494 -3.2e-07 0.0 0.0 7.42837371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.32525853 stress="-0.025711064139377564 0.00275203259912654 -0.011465293714514302 0.00275203259912654 -0.03362285764293684 -0.006223662947360367 -0.011465293714514302 -0.006223662947360367 -0.02781540073762135" free_energy=-72.43799817 pbc="T T T" -Sc 5.10110499 3.29162142 3.86165114 -0.08464609 0.33343521 1.32937504 -Sc 4.27128043 1.23301223 1.85709305 0.54906966 -0.90857803 -2.58915880 -Sc 0.00000000 4.31554369 3.71418667 -0.14677333 -2.01338735 -4.97579805 -Sc 2.66955028 3.39078421 0.61903077 -2.13598586 0.13159517 -2.17709730 -S 0.00000000 3.08253125 1.23806218 0.88579518 0.67510451 1.91381637 -S 0.00000000 5.54855620 5.57128004 -0.13589614 1.23549800 2.81264546 -S 0.00000000 0.61650622 5.57128026 0.55009728 1.58211381 1.43112573 -S 1.60173016 -0.30825324 6.80934249 -0.94642168 0.03263856 -0.84228123 -S 3.20346031 1.23301233 6.80934230 -0.13064007 1.48616012 0.79601480 -S 4.27128043 -0.61650650 6.80934230 0.52386345 0.18652271 1.26331407 -S 3.73737034 -2.15777206 4.95224898 -0.09388764 -1.01053700 -2.53234980 -S 1.06782012 3.69903737 5.57128004 1.26262421 -1.81208129 1.60107860 -Li 2.66955028 3.39078421 3.09515539 -0.88924187 0.08331558 1.42357145 -Li 3.73737034 0.30825289 4.33321768 -0.87909555 -0.31302618 1.59043882 -Li 5.33910050 3.69903720 1.23806175 1.43884354 0.70410658 -1.19193783 -Li 3.73737034 -1.54126584 2.47612433 0.23229491 -0.39288040 0.14724267 -16 -Lattice="6.40692062 -3.69903784 -3.2e-07 0.0 7.39807494 -3.2e-07 0.0 0.0 7.42837371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.32525853 stress="-0.025711064139377564 0.00275203259912654 -0.011465293714514302 0.00275203259912654 -0.03362285764293684 -0.006223662947360367 -0.011465293714514302 -0.006223662947360367 -0.02781540073762135" free_energy=-72.43799817 pbc="T T T" -Sc 5.10110499 3.29162142 3.86165114 -0.08464609 0.33343521 1.32937504 -Sc 4.27128043 1.23301223 1.85709305 0.54906966 -0.90857803 -2.58915880 -Sc 0.00000000 4.31554369 3.71418667 -0.14677333 -2.01338735 -4.97579805 -Sc 2.66955028 3.39078421 0.61903077 -2.13598586 0.13159517 -2.17709730 -S 0.00000000 3.08253125 1.23806218 0.88579518 0.67510451 1.91381637 -S 0.00000000 5.54855620 5.57128004 -0.13589614 1.23549800 2.81264546 -S 0.00000000 0.61650622 5.57128026 0.55009728 1.58211381 1.43112573 -S 1.60173016 -0.30825324 6.80934249 -0.94642168 0.03263856 -0.84228123 -S 3.20346031 1.23301233 6.80934230 -0.13064007 1.48616012 0.79601480 -S 4.27128043 -0.61650650 6.80934230 0.52386345 0.18652271 1.26331407 -S 3.73737034 -2.15777206 4.95224898 -0.09388764 -1.01053700 -2.53234980 -S 1.06782012 3.69903737 5.57128004 1.26262421 -1.81208129 1.60107860 -Li 2.66955028 3.39078421 3.09515539 -0.88924187 0.08331558 1.42357145 -Li 3.73737034 0.30825289 4.33321768 -0.87909555 -0.31302618 1.59043882 -Li 5.33910050 3.69903720 1.23806175 1.43884354 0.70410658 -1.19193783 -Li 3.73737034 -1.54126584 2.47612433 0.23229491 -0.39288040 0.14724267 -16 -Lattice="8.62818778 -4.98148721 -4.4e-07 0.0 9.96297341 -4.4e-07 0.0 0.0 4.3657913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.38716982 stress="-0.04196390465767056 0.009067725518766976 0.008190745102401635 0.009067725518766976 -0.07197320103349245 0.002823754722959942 0.008190745102401635 0.002823754722959942 -0.044843830397503205" free_energy=-71.54314876 pbc="T T T" -Sc 6.04310886 2.28207320 4.00294908 -1.22650759 0.86187805 0.28801440 -Sc 0.00000000 5.81173446 -0.00000026 1.67174779 -0.23294297 0.18438464 -Sc 0.71901562 2.90586719 -0.00000018 -0.61918161 -0.87599334 -0.07874249 -Sc 4.31409389 -2.49074361 1.45526353 -0.58235458 0.34791226 -1.43873634 -S 0.71901562 -0.41512392 2.18289561 -1.44466738 -0.54473936 -0.81320366 -S 0.00000000 0.83024775 0.36381589 -0.09689831 -2.53436410 1.85748552 -S 3.59507827 -0.41512409 1.45526350 -1.13164264 2.13104069 -0.53270086 -S 5.03310951 2.07561918 1.81907925 0.59037364 0.59265680 0.24924525 -S 3.59507827 5.39661037 2.54671106 0.04802395 -1.76987941 -0.84700350 -S 2.15704694 4.56636265 4.00197501 -0.24853889 1.60143161 0.30085947 -S 5.03310951 -2.90586752 3.63815915 1.36733145 1.18802619 1.04114484 -S 5.75212522 5.81173417 1.81907903 2.60897154 -2.86594594 0.49827083 -Li 7.90917216 2.07561901 2.18289495 -0.00497136 1.42855659 -0.46766883 -Li 0.00000000 4.15123895 2.18289547 -0.50495418 0.40204742 0.16174197 -Li 2.87606256 -1.66049572 3.63815926 -0.43708768 0.32561151 -0.17220849 -Li 2.87606256 0.83024763 3.63815915 0.01035586 -0.05529599 -0.23088275 -16 -Lattice="8.44221563 -5.73918117 0.2899555 -0.24530244 11.01018467 0.06153289 0.13435006 0.02421584 4.68735884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.54903933 stress="5.0685423158560176e-06 -6.76122336287183e-05 -8.122723070008238e-05 -6.76122336287183e-05 -9.64674543327352e-06 -0.00014415146682434976 -8.122723070008238e-05 -0.00014415146682434976 5.157271609589574e-06" free_energy=-75.87693407 pbc="T T T" -Sc 5.71938567 2.25703413 4.32958718 -0.04455327 0.01141669 -0.01721652 -Sc 0.10753992 6.59775021 0.08026181 -0.02802533 -0.01791720 -0.02213434 -Sc 1.03655101 2.85295209 -0.03696229 -0.02267047 0.01690758 -0.00314643 -Sc 4.02568891 -3.23366995 1.80325656 0.04894872 0.01034597 0.02427787 -S 0.49727049 -0.52456901 1.99654516 0.03885035 -0.00922619 0.02915605 -S 0.03135744 0.73693191 0.48189964 0.01770910 0.03882926 0.04353261 -S 3.35250488 -0.78839658 1.76195760 0.03943526 0.01102524 0.02018435 -S 5.45800728 2.41681864 1.97664018 -0.02969962 -0.01124181 -0.01948883 -S 3.13257876 5.35302504 2.62825048 -0.00503603 0.02259385 -0.03082312 -S 2.08505077 5.12694556 4.52698483 -0.00313175 -0.01123019 -0.02231585 -S 4.65807672 -2.70919306 4.15819560 0.03327162 -0.00896883 0.02096274 -S 5.65164813 6.45468070 2.52654217 0.02216117 -0.04068420 0.05269542 -Li 7.74295842 2.75843111 2.42864018 -0.03849614 0.04196987 -0.04414034 -Li -0.00908630 4.69323093 2.44837934 -0.01638697 0.00859988 -0.02356426 -Li 2.40425732 -1.72935680 4.04784206 0.01786300 -0.04143434 0.04058037 -Li 3.28208101 0.44013999 4.40177259 -0.03023963 -0.02098559 -0.04855973 -16 -Lattice="8.44221563 -5.73918117 0.2899555 -0.24530244 11.01018467 0.06153289 0.13435006 0.02421584 4.68735884" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.54903933 stress="5.0685423158560176e-06 -6.76122336287183e-05 -8.122723070008238e-05 -6.76122336287183e-05 -9.64674543327352e-06 -0.00014415146682434976 -8.122723070008238e-05 -0.00014415146682434976 5.157271609589574e-06" free_energy=-75.87693407 pbc="T T T" -Sc 5.71938567 2.25703413 4.32958718 -0.04455327 0.01141669 -0.01721652 -Sc 0.10753992 6.59775021 0.08026181 -0.02802533 -0.01791720 -0.02213434 -Sc 1.03655101 2.85295209 -0.03696229 -0.02267047 0.01690758 -0.00314643 -Sc 4.02568891 -3.23366995 1.80325656 0.04894872 0.01034597 0.02427787 -S 0.49727049 -0.52456901 1.99654516 0.03885035 -0.00922619 0.02915605 -S 0.03135744 0.73693191 0.48189964 0.01770910 0.03882926 0.04353261 -S 3.35250488 -0.78839658 1.76195760 0.03943526 0.01102524 0.02018435 -S 5.45800728 2.41681864 1.97664018 -0.02969962 -0.01124181 -0.01948883 -S 3.13257876 5.35302504 2.62825048 -0.00503603 0.02259385 -0.03082312 -S 2.08505077 5.12694556 4.52698483 -0.00313175 -0.01123019 -0.02231585 -S 4.65807672 -2.70919306 4.15819560 0.03327162 -0.00896883 0.02096274 -S 5.65164813 6.45468070 2.52654217 0.02216117 -0.04068420 0.05269542 -Li 7.74295842 2.75843111 2.42864018 -0.03849614 0.04196987 -0.04414034 -Li -0.00908630 4.69323093 2.44837934 -0.01638697 0.00859988 -0.02356426 -Li 2.40425732 -1.72935680 4.04784206 0.01786300 -0.04143434 0.04058037 -Li 3.28208101 0.44013999 4.40177259 -0.03023963 -0.02098559 -0.04855973 -16 -Lattice="3.65652624 -1.50977812 -2.18171183 0.0 10.66091728 -3.07095599 0.0 0.0 9.48583571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.13271956 stress="-0.021239970680016554 -0.023283992523478972 0.007051865994872967 -0.023283992523478972 -0.03286697908106188 -0.00634636466916045 0.007051865994872967 -0.00634636466916045 -0.0007214428577935719" free_energy=-69.26567022 pbc="T T T" -Sc 3.20843390 5.29991659 0.76701943 0.62647368 1.19026908 -0.99806096 -Sc 2.43768417 2.54712031 -0.10666762 0.24395214 -2.55154256 -3.70957203 -Sc 0.00000000 0.88840974 6.06797752 0.71860103 2.40876655 -2.30626261 -Sc 0.00000000 8.88409770 -1.76864370 -4.00862575 -3.77110123 0.33682728 -S 0.60942105 5.07882895 6.79625279 -0.26082805 0.26770924 0.29501039 -S 2.13297363 2.67293516 6.39903222 -0.47333767 -0.70282341 0.69375276 -S 2.13297363 4.44975474 5.09671984 0.39041035 -0.75335276 0.81333084 -S 0.00000000 7.99568796 0.85872821 -0.12806975 -0.86632811 0.66969943 -S 1.82826312 9.01761848 -0.74395371 4.10952966 1.16633488 1.52976472 -S 0.00000000 1.77681958 3.44060557 -0.37107948 0.09201725 0.02840556 -S 2.74239468 3.30971531 1.82706898 -0.63812841 -0.14752123 2.94821898 -S 3.35181573 5.72331494 3.06717026 0.77860659 2.60999933 0.58487636 -Li 0.91413156 0.51096521 -0.80134095 3.76763335 1.49725791 -3.14281732 -Li 2.43768417 7.87757895 1.51979959 -0.83588859 -0.37090626 0.50655901 -Li 1.52355261 9.14343332 4.18077346 -1.37577822 -0.38958829 -0.07452366 -Li 0.00000000 0.00000000 0.00000000 -2.54347088 0.32080961 1.82479126 -16 -Lattice="3.54206744 -1.62064068 -2.12148672 0.8603496 13.12103927 -2.51671487 -0.60271925 0.21476386 8.22413523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.18281519 stress="0.00034933051870432083 -0.0004799960503830116 0.00013674096048824332 -0.0004799960503830116 0.0003645683143899237 -3.2360452229112944e-05 0.00013674096048824332 -3.2360452229112944e-05 -0.000309607082989586" free_energy=-83.36255911 pbc="T T T" -Sc 3.56386669 6.66218399 0.74922805 -0.03663052 -0.02401817 -0.01293180 -Sc 2.18911903 3.17870320 -0.30625933 0.05497076 0.07597263 0.06202927 -Sc -0.08569324 1.59858068 4.72867500 -0.04716799 -0.06271314 0.00903576 -Sc 0.81324056 10.71940291 -1.20650278 -0.08404691 -0.06126669 -0.02272151 -S 0.62240250 6.84103825 6.89529482 0.03503467 0.08983661 0.01038639 -S 1.32737701 3.41076466 5.53887831 0.11534259 -0.23315234 0.07396865 -S 2.20755599 5.21924607 4.57705961 -0.00035678 -0.00786088 0.12800551 -S 0.21841105 9.66255204 0.88513140 -0.00764587 0.02957186 0.01496222 -S 3.13520213 11.13952907 -0.72129535 -0.10840478 0.03221436 -0.11226545 -S -0.44993113 2.72819442 2.59258902 0.05151185 0.00899848 0.01202474 -S 2.28132800 4.80033535 1.41435213 -0.11698268 0.04459321 0.08697067 -S 2.91171306 8.24011255 2.71619411 0.00713451 0.02342474 -0.06058818 -Li 2.12856069 -0.04021990 -1.09568587 0.11745395 -0.03124355 -0.00650307 -Li 2.41503668 10.01082533 1.21480756 -0.02698098 0.15266430 -0.00282192 -Li 1.24312346 11.00621016 3.68787102 -0.03784697 0.03423481 -0.14109758 -Li 0.15012083 0.55807193 -0.24495093 0.08461514 -0.07125622 -0.03845370 -16 -Lattice="3.54206744 -1.62064068 -2.12148672 0.8603496 13.12103927 -2.51671487 -0.60271925 0.21476386 8.22413523" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.18281519 stress="0.00034933051870432083 -0.0004799960503830116 0.00013674096048824332 -0.0004799960503830116 0.0003645683143899237 -3.2360452229112944e-05 0.00013674096048824332 -3.2360452229112944e-05 -0.000309607082989586" free_energy=-83.36255911 pbc="T T T" -Sc 3.56386669 6.66218399 0.74922805 -0.03663052 -0.02401817 -0.01293180 -Sc 2.18911903 3.17870320 -0.30625933 0.05497076 0.07597263 0.06202927 -Sc -0.08569324 1.59858068 4.72867500 -0.04716799 -0.06271314 0.00903576 -Sc 0.81324056 10.71940291 -1.20650278 -0.08404691 -0.06126669 -0.02272151 -S 0.62240250 6.84103825 6.89529482 0.03503467 0.08983661 0.01038639 -S 1.32737701 3.41076466 5.53887831 0.11534259 -0.23315234 0.07396865 -S 2.20755599 5.21924607 4.57705961 -0.00035678 -0.00786088 0.12800551 -S 0.21841105 9.66255204 0.88513140 -0.00764587 0.02957186 0.01496222 -S 3.13520213 11.13952907 -0.72129535 -0.10840478 0.03221436 -0.11226545 -S -0.44993113 2.72819442 2.59258902 0.05151185 0.00899848 0.01202474 -S 2.28132800 4.80033535 1.41435213 -0.11698268 0.04459321 0.08697067 -S 2.91171306 8.24011255 2.71619411 0.00713451 0.02342474 -0.06058818 -Li 2.12856069 -0.04021990 -1.09568587 0.11745395 -0.03124355 -0.00650307 -Li 2.41503668 10.01082533 1.21480756 -0.02698098 0.15266430 -0.00282192 -Li 1.24312346 11.00621016 3.68787102 -0.03784697 0.03423481 -0.14109758 -Li 0.15012083 0.55807193 -0.24495093 0.08461514 -0.07125622 -0.03845370 -16 -Lattice="5.72275771 -0.96783784 2.72511083 0.0 8.43901577 3.35205098 0.0 0.0 7.32547022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.33744922 stress="-0.022041504077351223 0.008946715695328664 0.01569572806988247 0.008946715695328664 -0.02458771881238027 0.0064773787766408035 0.01569572806988247 0.0064773787766408035 -0.0633876654992568" free_energy=-75.47289589 pbc="T T T" -Sc 2.95359182 6.86760426 4.85759812 -2.82219129 0.46870065 -1.39344824 -Sc 5.24586125 -0.18393340 2.77735584 -1.10510575 3.26324463 -1.10729070 -Sc 4.29206828 4.19688079 4.60965201 -1.13001939 0.01604994 1.39757201 -Sc 0.47689646 3.43560345 8.33879487 -0.72512727 1.13946285 2.00037114 -S 3.81517183 2.16778000 2.93409088 0.22662377 -0.16270838 2.12347801 -S 2.86137885 3.03233768 8.25334600 0.59013620 -0.42638612 -0.07607763 -S 4.76896474 4.11622764 7.27856803 -0.86902370 -0.50657249 -0.92024961 -S 0.47689646 7.65511133 4.52071770 1.59306785 -2.20628067 1.80012723 -S 1.43068943 7.49380502 6.80627040 0.49701378 -0.41520412 0.06416940 -S 2.38448240 6.62924734 9.42294133 1.79402512 0.11788027 0.98455946 -S 0.47689646 4.13885473 3.12402978 0.37109853 0.71139114 2.72407831 -S 0.95379297 2.65169892 6.45518230 1.56401915 -2.59778716 -6.44491379 -Li 4.76896474 -0.10328024 7.43391009 0.65171226 -0.03233198 -0.71479088 -Li 4.29206828 1.38387556 5.32366925 -0.83415647 -0.06201343 0.13766540 -Li 4.76896474 5.52273030 9.66861076 0.10030428 0.68510903 -1.25566145 -Li 2.38448240 5.22274477 7.03289863 0.09762291 0.00744584 0.68041134 -16 -Lattice="5.72275771 -0.96783784 2.72511083 0.0 8.43901577 3.35205098 0.0 0.0 7.32547022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.33744922 stress="-0.022041504077351223 0.008946715695328664 0.01569572806988247 0.008946715695328664 -0.02458771881238027 0.0064773787766408035 0.01569572806988247 0.0064773787766408035 -0.0633876654992568" free_energy=-75.47289589 pbc="T T T" -Sc 2.95359182 6.86760426 4.85759812 -2.82219129 0.46870065 -1.39344824 -Sc 5.24586125 -0.18393340 2.77735584 -1.10510575 3.26324463 -1.10729070 -Sc 4.29206828 4.19688079 4.60965201 -1.13001939 0.01604994 1.39757201 -Sc 0.47689646 3.43560345 8.33879487 -0.72512727 1.13946285 2.00037114 -S 3.81517183 2.16778000 2.93409088 0.22662377 -0.16270838 2.12347801 -S 2.86137885 3.03233768 8.25334600 0.59013620 -0.42638612 -0.07607763 -S 4.76896474 4.11622764 7.27856803 -0.86902370 -0.50657249 -0.92024961 -S 0.47689646 7.65511133 4.52071770 1.59306785 -2.20628067 1.80012723 -S 1.43068943 7.49380502 6.80627040 0.49701378 -0.41520412 0.06416940 -S 2.38448240 6.62924734 9.42294133 1.79402512 0.11788027 0.98455946 -S 0.47689646 4.13885473 3.12402978 0.37109853 0.71139114 2.72407831 -S 0.95379297 2.65169892 6.45518230 1.56401915 -2.59778716 -6.44491379 -Li 4.76896474 -0.10328024 7.43391009 0.65171226 -0.03233198 -0.71479088 -Li 4.29206828 1.38387556 5.32366925 -0.83415647 -0.06201343 0.13766540 -Li 4.76896474 5.52273030 9.66861076 0.10030428 0.68510903 -1.25566145 -Li 2.38448240 5.22274477 7.03289863 0.09762291 0.00744584 0.68041134 -16 -Lattice="7.27009497 -3.2e-07 -3.2e-07 0.0 7.27009497 -3.2e-07 0.0 0.0 7.27009497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.23172342 stress="-0.001571877280759782 -0.009065709810911754 0.0021071360336754204 -0.009065709810911754 -0.007011961480495473 0.0022621650028760674 0.0021071360336754204 0.0022621650028760674 0.011938085609094417" free_energy=-71.37842914 pbc="T T T" -Sc 3.72587387 0.85691161 4.02410249 1.92508599 1.06027027 0.78332477 -Sc 2.42336497 3.02920616 2.42336473 -0.44359035 2.78523551 -4.04711556 -Sc 1.21168252 0.60584117 2.42336489 -1.97560877 0.08248466 -1.62333311 -Sc 4.24088871 6.05841226 6.05841200 -0.97701777 -1.36707539 4.19746283 -S 0.00000000 3.02920626 1.21168239 1.85478544 -1.24032405 1.04940730 -S 6.05841245 4.24088844 6.05841200 0.64891848 -0.48572769 -1.45206736 -S 4.84673000 5.45257101 1.21168207 -1.13627990 0.15216693 0.57161811 -S 6.05841245 0.60584096 2.42336467 -1.87405082 -0.27084201 1.83412925 -S 4.24088871 1.21168233 6.66425351 -0.11195438 -1.36487634 -2.50225142 -S 0.00000000 2.42336497 6.05841234 -0.18477224 1.64162545 0.02654404 -S 0.60584122 6.66425372 0.60584090 0.67434981 -0.63664106 -1.04914934 -S 3.02920626 3.63504735 -0.00000029 0.24709698 0.90996864 0.94406014 -Li 1.81752374 6.05841237 4.24088836 -0.90386190 -0.76363205 0.71070155 -Li 2.42336497 3.63504738 4.84672974 -0.26644138 -0.47413316 2.41041269 -Li 6.05841245 -0.00000027 4.84672974 1.70777275 0.86410764 0.07062601 -Li 4.24088871 5.45257104 3.63504706 0.81556806 -0.89260737 -1.92436990 -16 -Lattice="7.27009497 -3.2e-07 -3.2e-07 0.0 7.27009497 -3.2e-07 0.0 0.0 7.27009497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.23172342 stress="-0.001571877280759782 -0.009065709810911754 0.0021071360336754204 -0.009065709810911754 -0.007011961480495473 0.0022621650028760674 0.0021071360336754204 0.0022621650028760674 0.011938085609094417" free_energy=-71.37842914 pbc="T T T" -Sc 3.72587387 0.85691161 4.02410249 1.92508599 1.06027027 0.78332477 -Sc 2.42336497 3.02920616 2.42336473 -0.44359035 2.78523551 -4.04711556 -Sc 1.21168252 0.60584117 2.42336489 -1.97560877 0.08248466 -1.62333311 -Sc 4.24088871 6.05841226 6.05841200 -0.97701777 -1.36707539 4.19746283 -S 0.00000000 3.02920626 1.21168239 1.85478544 -1.24032405 1.04940730 -S 6.05841245 4.24088844 6.05841200 0.64891848 -0.48572769 -1.45206736 -S 4.84673000 5.45257101 1.21168207 -1.13627990 0.15216693 0.57161811 -S 6.05841245 0.60584096 2.42336467 -1.87405082 -0.27084201 1.83412925 -S 4.24088871 1.21168233 6.66425351 -0.11195438 -1.36487634 -2.50225142 -S 0.00000000 2.42336497 6.05841234 -0.18477224 1.64162545 0.02654404 -S 0.60584122 6.66425372 0.60584090 0.67434981 -0.63664106 -1.04914934 -S 3.02920626 3.63504735 -0.00000029 0.24709698 0.90996864 0.94406014 -Li 1.81752374 6.05841237 4.24088836 -0.90386190 -0.76363205 0.71070155 -Li 2.42336497 3.63504738 4.84672974 -0.26644138 -0.47413316 2.41041269 -Li 6.05841245 -0.00000027 4.84672974 1.70777275 0.86410764 0.07062601 -Li 4.24088871 5.45257104 3.63504706 0.81556806 -0.89260737 -1.92436990 +Lattice="2.68037384 -1.9e-07 -1.38753822 0.0 5.7303494 -2.5e-07 0.0 0.0 9.53483596" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.38321876525879 pbc="T T T" +Li 2.57280443 5.44669056 6.38259097 0.49916011 2.45148420 2.52224302 +Li 0.76367134 3.41649305 5.02511542 -0.33870181 -2.06449127 2.33688164 +Li 1.32253111 0.60234799 3.84153137 -3.23022890 3.51851010 -3.81835890 +S 1.87626169 1.71910497 5.73869483 -0.41958585 -6.43073893 1.77630889 +S 0.26803738 5.15731450 5.85965559 52.54700089 0.27519107 -5.88995838 +S 0.00000000 4.58427952 3.81393457 -0.95230824 3.04219389 -5.42033291 +S 0.00000000 2.29213976 3.81393447 6.21702385 -0.71390796 -13.94820213 +S 0.26803738 1.14606992 5.85965548 3.13237476 -1.21738923 -1.02545404 +S 1.87626169 4.01124473 3.83172773 1.00739956 -21.41513443 -17.51959801 +Sc 2.14429907 3.43820977 5.87744871 4.02292013 5.06830406 5.95367241 +Sc 1.87626169 2.29213991 3.83172761 -9.10723400 -0.63469476 11.02485466 +Sc 1.60822430 5.15731458 4.64645751 -53.37782669 18.12067795 24.00794983 12 -Lattice="3.70916463 -1.08375555 1.2953556 0.0 9.52333708 -1.32155407 0.0 0.0 4.10171036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.42934554 stress="-0.8186996343355954 -0.08481168566930572 0.001898592302814359 -0.08481168566930572 -1.0016498990658598 0.02829807374630242 0.001898592302814359 0.02829807374630242 -0.3916286976505106" free_energy=-22.47356732 pbc="T T T" -Li 1.88171537 3.43770830 3.58099499 0.38569463 -0.33482846 3.18199598 -Li 2.20732116 1.16088913 1.61207489 3.47717722 0.76319736 -0.96016253 -Li 2.12937199 5.32289075 2.00280995 -0.59036087 -4.63521261 0.02159627 -S 0.37091646 8.67937897 2.13927628 -3.23413697 9.99578679 25.64714012 -S 0.00000000 1.90466742 2.31516599 -6.34074145 11.27436219 4.36168127 -S 2.59641524 8.37729856 1.96399218 -15.20723985 16.02968849 -1.29749766 -S 0.00000000 5.71400225 2.43361661 -11.54751388 -9.48662142 7.90322737 -S 3.33824817 2.88004741 1.84030190 3.55259437 -0.79176815 -0.44800164 -S 1.48366585 3.29050332 1.73495055 -2.67486962 2.39580104 -4.00069748 -Sc 1.11274939 6.99146265 1.72386555 10.06319592 -1.93016501 -10.18785540 -Sc 3.33824817 6.68938224 1.95875248 1.18543869 -19.84158640 -11.06515942 -Sc 0.74183293 0.21675110 1.89975526 20.93076181 -3.43865382 -13.15626689 +Lattice="2.68037384 -1.9e-07 -1.38753822 0.0 5.7303494 -2.5e-07 0.0 0.0 9.53483596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.76045799255371 pbc="T T T" +Li 3.07386591 5.88569265 7.03349995 0.19674915 0.91170907 0.51300108 +Li 0.64318755 3.37618945 5.76844002 -0.00634040 -0.33376917 0.10959728 +Li 0.48721048 0.23239022 2.15701794 -0.05206275 -0.33541828 -0.13878898 +S 2.01199518 1.40827746 8.25733605 -0.37742698 -0.33811700 -0.71735185 +S 1.36529819 4.65938408 7.02041677 0.34752059 0.08264050 0.49552894 +S -1.36814362 4.82733525 1.85428846 0.33375344 -0.83590889 0.62612081 +S -0.96122167 1.93894957 2.64227553 -0.01517338 -0.24842125 0.06560206 +S 0.55889073 1.45874509 5.52132375 0.08370614 -0.55555582 0.16051227 +S 2.49813865 4.44488424 2.71228053 -0.44795862 0.78546768 -0.87075686 +Sc 3.24076134 3.08596512 7.36030679 0.00601709 0.77788025 -0.03082138 +Sc 1.14419876 2.53763025 3.40932615 -0.18518668 0.12696820 -0.52047610 +Sc 1.88220861 5.40790583 4.78596222 0.11640227 -0.03747590 0.30783325 +16 +Lattice="4.97168588 -1.5e-07 1.90255704 0.0 12.31206784 -5.4e-07 0.0 0.0 5.81721123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.66510009765625 pbc="T T T" +Sc 0.85894857 0.32546062 3.43351915 1.65996778 1.62840974 -2.50053167 +Sc 3.72876441 1.02600550 3.36598813 0.23513041 -0.73241389 -1.45851469 +Sc 0.00000000 10.26005649 1.93906994 -0.01129216 0.94254142 0.47783542 +Sc 0.41430714 7.18203952 5.00622210 -0.71331310 -2.21231318 2.17843056 +S 1.65722861 5.13002826 5.48186145 1.64042997 -0.64073515 -0.68072724 +S 4.55737874 5.13002817 6.10691882 -0.75289208 -0.94150126 -0.69278669 +S 1.24292147 4.10402253 1.92994189 -1.02930772 -0.23685247 -0.17595044 +S 4.55737874 2.05201121 7.07645418 -0.09287409 0.16442907 -0.35845053 +S 4.55737874 5.13002817 2.71354563 0.01485835 -0.13083529 1.55801761 +S 0.41430714 8.20804526 3.06715167 0.82212311 1.01427794 -2.90115476 +S 0.00000000 9.23405088 -0.00000041 -0.94362730 1.28729510 0.08356383 +S 0.00000000 0.00000000 5.33244365 -1.67274547 -1.24677110 4.32989883 +Li 3.72876441 3.07801685 4.82029084 0.38743848 1.78563476 0.67815423 +Li 2.48584294 10.26005642 2.89034846 0.30411226 -0.40918115 -0.45976245 +Li 2.90015008 8.20804518 4.50319777 0.59782428 -0.26185545 0.04447238 +Li 2.07153580 2.05201129 0.79273202 -0.44583267 -0.01012916 -0.12249528 +16 +Lattice="4.97168588 -1.5e-07 1.90255704 0.0 12.31206784 -5.4e-07 0.0 0.0 5.81721123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.66510009765625 pbc="T T T" +Sc 0.85894857 0.32546062 3.43351915 1.65996778 1.62840974 -2.50053167 +Sc 3.72876441 1.02600550 3.36598813 0.23513041 -0.73241389 -1.45851469 +Sc 0.00000000 10.26005649 1.93906994 -0.01129216 0.94254142 0.47783542 +Sc 0.41430714 7.18203952 5.00622210 -0.71331310 -2.21231318 2.17843056 +S 1.65722861 5.13002826 5.48186145 1.64042997 -0.64073515 -0.68072724 +S 4.55737874 5.13002817 6.10691882 -0.75289208 -0.94150126 -0.69278669 +S 1.24292147 4.10402253 1.92994189 -1.02930772 -0.23685247 -0.17595044 +S 4.55737874 2.05201121 7.07645418 -0.09287409 0.16442907 -0.35845053 +S 4.55737874 5.13002817 2.71354563 0.01485835 -0.13083529 1.55801761 +S 0.41430714 8.20804526 3.06715167 0.82212311 1.01427794 -2.90115476 +S 0.00000000 9.23405088 -0.00000041 -0.94362730 1.28729510 0.08356383 +S 0.00000000 0.00000000 5.33244365 -1.67274547 -1.24677110 4.32989883 +Li 3.72876441 3.07801685 4.82029084 0.38743848 1.78563476 0.67815423 +Li 2.48584294 10.26005642 2.89034846 0.30411226 -0.40918115 -0.45976245 +Li 2.90015008 8.20804518 4.50319777 0.59782428 -0.26185545 0.04447238 +Li 2.07153580 2.05201129 0.79273202 -0.44583267 -0.01012916 -0.12249528 +16 +Lattice="7.18683248 -3.1e-07 -3.1e-07 0.0 5.36201982 -2.3e-07 0.0 0.0 9.09199617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.87821197509766 pbc="T T T" +Sc 0.64714710 5.21987635 3.17922532 -0.76589358 -2.07705450 1.33558273 +Sc 5.98902704 1.78733966 4.54599775 1.46501029 2.61455917 -1.39893711 +Sc 2.39561080 -0.00000010 0.75766621 0.33773288 -1.81611300 -2.23562407 +Sc 3.59341624 2.68100976 6.06133054 -1.02107334 -0.92215222 0.40792537 +S 2.39561080 4.02151476 7.57666317 0.88602680 -1.28392065 1.57407069 +S 4.79122168 4.91518465 -0.00000042 -1.62503469 0.88092220 0.23026001 +S 5.98902704 3.57467964 2.27299863 0.59816509 -0.63001692 1.48770571 +S 6.58792980 2.68100963 -0.00000040 0.09194666 -0.40414631 0.90487552 +S 5.98902704 1.78733966 6.81899679 -2.36923742 1.99152017 0.81311768 +S 0.00000000 0.00000000 6.06133081 -0.13483441 -0.70887744 -1.77371740 +S 0.59890268 0.44683494 8.33432981 0.62368095 0.77289784 1.93643045 +S 1.79670812 4.46834975 5.30366413 0.54702371 -0.18158251 -2.34357071 +Li 2.99451356 0.89366986 3.03066519 1.14881027 1.18245280 1.64806688 +Li 5.39012436 0.89366976 2.27299877 -0.49369484 -0.51338118 -2.48973441 +Li 3.59341624 2.23417479 -0.00000025 0.97388995 1.24141383 -0.16746382 +Li 4.79122168 4.91518465 5.30366398 -0.26251769 -0.14652078 0.07101221 +16 +Lattice="7.97074302 0.38992499 0.09145451 0.38038532 5.98282504 0.14067533 0.19831289 0.30003761 9.00666243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.14524841308594 pbc="T T T" +Sc 1.36108013 5.07033310 3.59320340 0.07059431 -0.15220758 -0.16208434 +Sc 6.33642225 2.84165611 4.44324042 -0.11811140 -0.15086937 -0.19156231 +Sc 2.62110171 -0.06338295 0.50595376 0.28316432 0.15034528 0.10978898 +Sc 3.50169251 4.22974952 6.62716111 -0.31861106 0.19712260 -0.11730797 +S 2.93617040 3.94428124 8.93219097 0.15104942 -0.21533480 0.31438977 +S 5.22568433 6.41218824 0.50252924 -0.08459985 -0.09689760 0.11692970 +S 7.24885814 4.50686490 2.99509763 -0.01802940 0.13413826 0.17298305 +S 7.49959830 3.10799993 0.16116493 -0.28635770 0.23076171 -0.15471390 +S 5.41177369 2.88831343 6.61569840 0.24275163 -0.13420212 -0.23228258 +S 0.11625076 0.82255386 4.82253104 0.07425542 0.22178437 0.12550315 +S 0.63819245 1.22784194 9.25663177 -0.43685225 -0.33976904 0.15370277 +S 3.75500443 4.87393376 4.18143978 0.43126652 0.02245239 -0.29999706 +Li 3.31725037 1.31301232 3.68155154 -0.07083803 0.11098932 -0.04144651 +Li 6.65623080 0.60762975 1.62760920 0.08473632 0.00783995 -0.06538333 +Li 5.09740211 2.75042563 0.03037052 0.15573567 0.01774814 0.07386953 +Li 6.31309590 5.82992910 4.76107232 -0.16015396 -0.00390149 0.19761112 +16 +Lattice="7.97074302 0.38992499 0.09145451 0.38038532 5.98282504 0.14067533 0.19831289 0.30003761 9.00666243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.14524841308594 pbc="T T T" +Sc 1.36108013 5.07033310 3.59320340 0.07059431 -0.15220758 -0.16208434 +Sc 6.33642225 2.84165611 4.44324042 -0.11811140 -0.15086937 -0.19156231 +Sc 2.62110171 -0.06338295 0.50595376 0.28316432 0.15034528 0.10978898 +Sc 3.50169251 4.22974952 6.62716111 -0.31861106 0.19712260 -0.11730797 +S 2.93617040 3.94428124 8.93219097 0.15104942 -0.21533480 0.31438977 +S 5.22568433 6.41218824 0.50252924 -0.08459985 -0.09689760 0.11692970 +S 7.24885814 4.50686490 2.99509763 -0.01802940 0.13413826 0.17298305 +S 7.49959830 3.10799993 0.16116493 -0.28635770 0.23076171 -0.15471390 +S 5.41177369 2.88831343 6.61569840 0.24275163 -0.13420212 -0.23228258 +S 0.11625076 0.82255386 4.82253104 0.07425542 0.22178437 0.12550315 +S 0.63819245 1.22784194 9.25663177 -0.43685225 -0.33976904 0.15370277 +S 3.75500443 4.87393376 4.18143978 0.43126652 0.02245239 -0.29999706 +Li 3.31725037 1.31301232 3.68155154 -0.07083803 0.11098932 -0.04144651 +Li 6.65623080 0.60762975 1.62760920 0.08473632 0.00783995 -0.06538333 +Li 5.09740211 2.75042563 0.03037052 0.15573567 0.01774814 0.07386953 +Li 6.31309590 5.82992910 4.76107232 -0.16015396 -0.00390149 0.19761112 +16 +Lattice="3.41629046 -1.5e-07 -1.5e-07 0.0 11.26406712 -4.9e-07 0.0 0.0 8.32615654" Properties=species:S:1:pos:R:3:forces:R:3 energy=nan pbc="T T T" +Sc 2.05567226 0.85773958 5.87515515 nan nan nan +Sc 0.28469086 0.93867221 3.46923187 nan nan nan +Sc 0.28469086 0.93867221 -0.00000005 nan nan nan +Sc 1.42345437 5.63203350 0.69384604 nan nan nan +S 3.13159960 5.63203342 6.93846337 nan nan nan +S 1.70814523 5.63203349 4.85692430 nan nan nan +S 0.85407261 7.50937808 2.77538512 nan nan nan +S 0.85407261 8.44805030 4.85692422 nan nan nan +S 0.28469086 10.32539489 2.08153867 nan nan nan +S 1.99283609 8.44805025 7.63230973 nan nan nan +S 0.28469086 7.50937811 0.69384601 nan nan nan +S 1.42345437 4.69336128 2.77538522 nan nan nan +Li 3.13159960 3.75468886 0.69384605 nan nan nan +Li 0.56938175 2.81601675 6.24461726 nan nan nan +Li 0.00000000 0.00000000 0.00000000 nan nan nan +Li 0.00000000 0.00000000 0.00000000 nan nan nan +4 +Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.39940643310547 pbc="T T T" +Sc 3.22929130 0.19978098 0.63674075 -0.81210721 0.53798032 -0.77294934 +Li 0.41483389 4.21474247 2.05920440 -0.59194410 -4.21319580 1.67822814 +S 1.11886130 1.27971600 1.52591150 0.81466913 1.58139729 -2.18164945 +S 3.44503336 2.25274153 2.08042013 0.58938193 2.09381819 1.27637076 +4 +Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.699596405029297 pbc="T T T" +Sc 3.28402869 0.52614517 0.69894682 -0.01173906 0.63271117 -0.00097150 +Li 0.81994525 3.22142827 2.47608493 0.00452330 -0.02596678 -0.00142858 +S 0.82205834 0.95233552 0.69506706 0.00550124 -0.04874024 0.00162622 +S 3.28198756 3.24707202 2.43217797 0.00171448 -0.55800408 0.00077385 +4 +Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.699596405029297 pbc="T T T" +Sc 3.28402869 0.52614517 0.69894682 -0.01173906 0.63271117 -0.00097150 +Li 0.81994525 3.22142827 2.47608493 0.00452330 -0.02596678 -0.00142858 +S 0.82205834 0.95233552 0.69506706 0.00550124 -0.04874024 0.00162622 +S 3.28198756 3.24707202 2.43217797 0.00171448 -0.55800408 0.00077385 +4 +Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.92502212524414 pbc="T T T" +Li 3.32250803 2.60755570 1.27198891 1.46462786 3.67954898 -5.34883785 +S 1.60907833 2.08081558 1.77692548 -4.27158260 -1.15670490 -4.15900087 +S 2.82660397 0.98680827 2.22522061 5.44129467 -1.43748569 2.38260722 +Sc 1.06191678 0.00000003 2.42740769 -2.63434172 -1.08535743 7.12523270 +4 +Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.985082626342773 pbc="T T T" +Li 3.09060508 2.74656977 0.48862425 0.00747003 -0.80957550 0.90349650 +S 1.32087057 2.04729682 1.03221580 -0.00233832 -0.18246067 0.64961427 +S 3.08918537 0.90258804 2.62780932 0.00950783 0.61751807 -1.02203941 +Sc 1.31944608 -0.02127509 3.55289336 -0.01463928 0.37451786 -0.53107107 +4 +Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.985082626342773 pbc="T T T" +Li 3.09060508 2.74656977 0.48862425 0.00747003 -0.80957550 0.90349650 +S 1.32087057 2.04729682 1.03221580 -0.00233832 -0.18246067 0.64961427 +S 3.08918537 0.90258804 2.62780932 0.00950783 0.61751807 -1.02203941 +Sc 1.31944608 -0.02127509 3.55289336 -0.01463928 0.37451786 -0.53107107 +4 +Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.342483520507812 pbc="T T T" +Li 1.90278339 1.05910690 1.10843075 6.78775024 2.92885876 -6.77847481 +S 0.90789790 3.33504362 1.51679576 -4.79469013 -9.80080795 -6.61872292 +S 0.38372219 1.01299411 2.06435139 -5.71900511 5.91757679 7.11139059 +Sc 2.58077569 2.58077580 2.21209366 3.72594571 0.95436829 6.28580618 +4 +Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.224639892578125 pbc="T T T" +Li 2.26515360 1.07525192 0.80345996 0.01803803 -0.00016296 0.00106529 +S 0.54983345 2.91878804 0.80391302 -0.00687760 -0.00229828 -0.00043778 +S 0.54952836 1.07527489 2.64738411 0.00318494 0.00206021 -0.00143272 +Sc 2.41066375 2.91860561 2.64691447 -0.01434535 0.00040093 0.00080580 +4 +Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.224639892578125 pbc="T T T" +Li 2.26515360 1.07525192 0.80345996 0.01803803 -0.00016296 0.00106529 +S 0.54983345 2.91878804 0.80391302 -0.00687760 -0.00229828 -0.00043778 +S 0.54952836 1.07527489 2.64738411 0.00318494 0.00206021 -0.00143272 +Sc 2.41066375 2.91860561 2.64691447 -0.01434535 0.00040093 0.00080580 +4 +Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.58449649810791 pbc="T T T" +Li 3.92679416 0.99828936 1.77676331 2.56074286 3.88330626 1.07821989 +S 0.03389373 3.11955148 1.58388033 -1.09299242 -2.13203692 1.79815102 +S 2.06370574 0.63488861 1.69040375 -2.39074969 10.87487698 4.17976046 +Sc 1.98477780 2.77868899 1.31432866 0.92299813 -12.62614441 -7.05613136 +4 +Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.04802894592285 pbc="T T T" +Li 3.98444389 0.89221866 2.01265418 0.00951580 -0.00688161 0.02231122 +S 0.01951005 2.87657427 1.54179147 -0.00279009 0.00270864 0.66321898 +S 2.00028173 0.88911154 2.45503461 -0.00432472 0.00165700 -0.69389534 +Sc 2.00493576 2.87351401 0.35589578 -0.00240102 0.00251642 0.00836572 +4 +Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.04802894592285 pbc="T T T" +Li 3.98444389 0.89221866 2.01265418 0.00951580 -0.00688161 0.02231122 +S 0.01951005 2.87657427 1.54179147 -0.00279009 0.00270864 0.66321898 +S 2.00028173 0.88911154 2.45503461 -0.00432472 0.00165700 -0.69389534 +Sc 2.00493576 2.87351401 0.35589578 -0.00240102 0.00251642 0.00836572 +4 +Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.960770606994629 pbc="T T T" +Li 1.54343674 2.31497366 3.34065269 -0.26228067 0.93085492 4.70922422 +S 1.58850273 1.97628530 1.63325293 4.12503672 -1.58288753 -6.55002499 +S 3.37187493 1.76549884 2.17111313 -3.54763746 2.21384859 5.24714661 +Sc 0.37781553 0.00000002 1.51126214 -0.31511840 -1.56181407 -3.40634608 +4 +Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.871871948242188 pbc="T T T" +Li 1.72062414 3.08313666 3.10855871 -0.00144130 0.12133965 0.00062876 +S 1.72021875 1.59501438 1.21974182 0.00608553 -0.08328909 -0.00881632 +S 3.60955366 1.59499824 3.10843205 -0.00528367 -0.08293909 0.00925775 +Sc -0.16876657 -0.21639146 1.21954828 0.00064009 0.04488853 -0.00107049 +4 +Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.871871948242188 pbc="T T T" +Li 1.72062414 3.08313666 3.10855871 -0.00144130 0.12133965 0.00062876 +S 1.72021875 1.59501438 1.21974182 0.00608553 -0.08328909 -0.00881632 +S 3.60955366 1.59499824 3.10843205 -0.00528367 -0.08293909 0.00925775 +Sc -0.16876657 -0.21639146 1.21954828 0.00064009 0.04488853 -0.00107049 +4 +Lattice="3.3506638 -1.5e-07 -1.5e-07 0.0 3.3506638 -1.5e-07 0.0 0.0 4.36204649" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.3452911376953125 pbc="T T T" +Li 0.14656541 0.09884779 1.79413052 -1.61494184 0.28548235 -5.10795736 +S 1.49966725 2.00248002 2.19193012 5.04171562 4.32967377 -11.10612679 +S 3.27669890 1.80607914 2.39831016 -8.62472630 -2.60732055 5.16556311 +Sc 1.67533190 0.33506644 2.61722798 5.19795084 -2.00783467 11.04852104 +4 +Lattice="4.16908459 -0.70010192 -0.60678793 0.0 4.22745893 -0.60678793 0.0 0.0 4.27078455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.767480850219727 pbc="T T T" +Sc 1.94781354 1.39418974 1.11338675 1.71740329 3.94077444 -3.13355255 +Li 3.12353550 0.02437984 2.52090655 0.22194088 -1.19214666 2.39855719 +S 0.12431485 2.51648447 2.36759017 -0.80935156 1.00806308 1.78111720 +S 0.41690846 0.07001018 1.76899260 -1.12999284 -3.75669146 -1.04612207 +4 +Lattice="4.16908459 -0.70010192 -0.60678793 0.0 4.22745893 -0.60678793 0.0 0.0 4.27078455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.1201171875 pbc="T T T" +Sc 2.05309752 1.78435094 0.46879881 0.84592146 0.05151480 0.08917363 +Li 3.43615306 -0.40492133 2.86548127 -0.23595667 -0.08152162 -0.08148039 +S 0.06141428 2.37720595 3.12489941 -0.34777141 -0.04705216 0.10288212 +S 0.06190745 0.24842868 1.31169659 -0.26219347 0.07705898 -0.11057542 +4 +Lattice="3.35270783 -0.42200056 -0.36853345 0.47538348 4.54645756 -0.37052906 0.4705545 0.2803834 4.55792924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.176103591918945 pbc="T T T" +Sc 1.71538834 2.31118517 0.92777557 0.67977625 0.29794762 0.28623241 +Li 3.37719371 0.06516474 3.29956360 -0.14807659 -0.00937642 -0.01027021 +S 0.73699833 2.70626714 3.42158457 -0.27154636 -0.07103813 -0.22375973 +S 0.26475855 0.28059567 1.34434379 -0.26015332 -0.21753305 -0.05220261 +4 +Lattice="4.23309032 -1.9e-07 -1.9e-07 0.0 4.23309032 -1.9e-07 0.0 0.0 4.23309032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.679274559020996 pbc="T T T" +Sc 2.03204502 3.18015304 1.94588162 9.11803913 1.64372277 1.24492681 +Li 3.63396776 1.03061434 2.56473046 -2.97629309 3.41017485 2.76469374 +S 0.16015440 3.84165099 1.77297941 -8.87964249 -4.23965931 -2.23523593 +S 1.26992710 1.26992717 1.69323623 2.73789620 -0.81423819 -1.77438474 +4 +Lattice="4.23309032 -1.9e-07 -1.9e-07 0.0 4.23309032 -1.9e-07 0.0 0.0 4.23309032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.999319076538086 pbc="T T T" +Sc 2.01425998 3.38732805 1.69785550 -0.99601901 0.00226458 -0.19596121 +Li 3.72240048 1.27516440 2.92322053 0.01282272 -0.01020713 0.25183326 +S -0.15663670 3.38888665 1.67854128 0.89150083 0.00966768 0.05243007 +S 1.51607050 1.27096638 1.67721045 0.09169365 -0.00172574 -0.10830204 +4 +Lattice="4.91482713 -0.00034776 0.00181055 -0.00018904 4.88738524 0.00018227 -0.00043657 1.644e-05 3.81966784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.780698776245117 pbc="T T T" +Sc 2.08200936 3.91232088 1.32255952 0.32956564 0.00492628 -0.00174283 +Li 4.13789977 1.47003777 3.23429669 -0.14555481 0.00120328 -0.00082056 +S 4.60181886 3.91151192 1.32371984 -0.17624047 -0.00607640 0.00184606 +S 2.33077641 1.46849997 1.32244685 -0.00777038 -0.00005315 0.00071733 +4 +Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.149545669555664 pbc="T T T" +Sc 2.59912025 0.98660885 0.75665537 1.00684178 -1.10996068 -2.15424824 +Li 0.70184369 -0.21833571 3.38672819 -1.24466932 0.55285209 1.25553501 +S 2.70395754 -0.13630180 3.25755274 0.65395242 0.00030151 2.38173103 +S 1.58487442 1.64704995 2.62005844 -0.41612500 0.55680758 -1.48301768 +4 +Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.508010864257812 pbc="T T T" +Sc 2.31090865 0.80345328 0.41299277 -0.00544372 -0.00014707 -1.94403088 +Li 0.68976445 -0.10238595 4.29070934 0.02304956 -0.01362575 0.41818202 +S 2.95313501 0.07701605 2.65761956 -2.26327896 -1.15883756 0.77675664 +S 1.63598779 1.50093791 2.65967306 2.24567342 1.17261064 0.74909222 +4 +Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.508010864257812 pbc="T T T" +Sc 2.31090865 0.80345328 0.41299277 -0.00544372 -0.00014707 -1.94403088 +Li 0.68976445 -0.10238595 4.29070934 0.02304956 -0.01362575 0.41818202 +S 2.95313501 0.07701605 2.65761956 -2.26327896 -1.15883756 0.77675664 +S 1.63598779 1.50093791 2.65967306 2.24567342 1.17261064 0.74909222 +4 +Lattice="4.09858904 -1.8e-07 -1.8e-07 0.0 4.09858904 -1.8e-07 0.0 0.0 4.09858904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.037935256958008 pbc="T T T" +Sc 1.52979287 3.01132724 0.93404615 -1.01047921 5.95590496 -6.84570360 +Li 3.37851928 2.16670247 2.30329950 3.36449003 0.85237294 2.54142904 +S 2.00506033 1.19406846 1.59134579 1.13441420 -6.39138556 -0.30340731 +S 0.40985890 0.00000002 2.45915345 -3.48842549 -0.41689160 4.60768175 +4 +Lattice="4.09858904 -1.8e-07 -1.8e-07 0.0 4.09858904 -1.8e-07 0.0 0.0 4.09858904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.370769500732422 pbc="T T T" +Sc 1.48109716 3.64267132 0.44649925 0.42609963 -0.00021636 0.44751707 +Li 3.79476773 1.59258370 2.76020984 0.20946810 0.00266496 0.20405822 +S 2.21290880 1.59341849 1.18633692 0.02723354 -0.00204340 0.03554970 +S -0.16554238 -0.45657539 2.89479883 -0.66280073 -0.00040533 -0.68712431 +4 +Lattice="3.71565868 -5.53e-06 0.00012492 9.22e-06 4.99141777 4.12e-06 -0.0001025 -8.46e-06 3.71553453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.209739685058594 pbc="T T T" +Sc 1.66016338 4.43567963 0.72325398 -0.00076776 -0.00005191 -0.00074553 +Li 3.51712709 1.94014734 2.58032755 0.00014325 -0.00017849 0.00013495 +S 1.65965316 1.94000549 0.72277301 0.00021054 -0.00003338 0.00018799 +S 3.51757969 4.43573902 2.58072685 0.00041401 0.00026378 0.00042256 +4 +Lattice="2.91317052 -1.68192001 -1.5e-07 0.0 3.36383968 -1.5e-07 0.0 0.0 5.29529252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.4921417236328125 pbc="T T T" +Li 1.60938105 -0.47153140 0.61690169 0.42572466 0.10396325 1.28631580 +S 2.02260969 1.29474046 2.76841388 4.45014429 -10.99014282 -3.25014687 +S 0.31426223 0.77950945 2.38210168 -3.85619307 7.72878742 -9.44879627 +Sc 0.87395116 2.52287981 3.17717565 -1.01967502 3.15739346 11.41263008 +4 +Lattice="2.70945668 -1.40825145 0.57462233 0.0 3.41856209 -1.75199571 0.0 0.0 5.98818759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.99095344543457 pbc="T T T" +Li 0.96539643 0.67082575 4.92141928 -0.52748501 3.62886477 2.58429384 +S 1.81858451 0.17597936 3.28627893 -10.31888676 -12.06674767 -5.78704596 +S 1.86099663 1.64378121 2.39311700 8.01444054 1.30390453 -12.51779842 +Sc 0.54189134 2.33278754 3.56139694 2.83193016 7.13397694 15.72054958 +4 +Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.420539855957031 pbc="T T T" +Li 0.68004419 1.35007463 1.29986762 -0.87554872 1.74901640 -0.46947575 +S 2.53937949 0.45466556 1.21639537 -2.75993299 -1.76983547 -2.55618548 +S 2.18897842 2.88184531 1.77499593 5.01971674 -4.10255146 2.34031320 +Sc 0.38146706 3.74408201 1.52772084 -1.38423550 4.12337065 0.68534869 +4 +Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.242217063903809 pbc="T T T" +Li 0.49404222 1.55739186 1.45458949 -0.00342043 -0.00539548 -0.00036803 +S 2.40138614 0.45532051 1.45436528 -0.01645264 0.01692092 0.03369220 +S 2.40083584 2.65812701 1.45564627 0.01370683 -0.00389661 -0.03628786 +Sc 0.49360491 3.75982814 1.45437872 0.00616537 -0.00762913 0.00296372 +4 +Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.242217063903809 pbc="T T T" +Li 0.49404222 1.55739186 1.45458949 -0.00342043 -0.00539548 -0.00036803 +S 2.40138614 0.45532051 1.45436528 -0.01645264 0.01692092 0.03369220 +S 2.40083584 2.65812701 1.45564627 0.01370683 -0.00389661 -0.03628786 +Sc 0.49360491 3.75982814 1.45437872 0.00616537 -0.00762913 0.00296372 +16 +Lattice="4.24207088 -2.9763636 -0.39654311 0.0 11.56217064 -5.49825084 0.0 0.0 7.06322433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.19058227539062 pbc="T T T" +Sc 1.96291051 7.22003272 0.65462181 1.48040855 -0.63370264 -0.96381289 +Sc 3.53505905 3.30078233 -0.72516992 -0.24320966 -2.54267287 0.25661558 +Sc 2.47454133 -1.73621209 0.35728519 0.23959029 1.98619270 0.45171183 +Sc 3.18155316 0.65826996 4.21405021 -0.65525210 -0.19142976 -1.45178854 +S 2.12103544 0.43884668 1.82836345 -0.08444887 0.37436962 -0.25893879 +S 2.47454133 -1.73621209 2.71169335 -0.18833441 1.64093757 0.36444139 +S 2.82804727 7.65089975 -4.25763575 0.62688994 -0.75005245 -0.25450733 +S 3.53505905 3.30078233 3.39504432 -0.01364722 -1.07660019 1.62799394 +S 2.12103544 5.25641770 2.48043572 -0.92642850 0.44325817 -3.03554916 +S 2.82804727 4.76035709 -2.29447097 -0.07462066 -0.01572257 -0.17567608 +S 3.18155316 7.40286946 -1.93627285 0.10229047 -0.99341035 1.46713281 +S 2.82804727 -1.98424241 5.03305617 0.22012320 1.11911809 2.11616898 +Li 1.41402361 4.78896413 0.06170371 -0.10814103 -1.31113744 0.28964582 +Li 1.06051772 2.14645176 -1.47369849 -0.32304874 -0.43269873 0.30998838 +Li 0.00000000 8.67162798 -0.00347396 -0.24351624 2.09714055 -0.49331361 +Li 0.35350589 -0.24803029 -0.03304526 0.19134484 0.28641152 -0.25011212 +16 +Lattice="4.24207088 -2.9763636 -0.39654311 0.0 11.56217064 -5.49825084 0.0 0.0 7.06322433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.19058227539062 pbc="T T T" +Sc 1.96291051 7.22003272 0.65462181 1.48040855 -0.63370264 -0.96381289 +Sc 3.53505905 3.30078233 -0.72516992 -0.24320966 -2.54267287 0.25661558 +Sc 2.47454133 -1.73621209 0.35728519 0.23959029 1.98619270 0.45171183 +Sc 3.18155316 0.65826996 4.21405021 -0.65525210 -0.19142976 -1.45178854 +S 2.12103544 0.43884668 1.82836345 -0.08444887 0.37436962 -0.25893879 +S 2.47454133 -1.73621209 2.71169335 -0.18833441 1.64093757 0.36444139 +S 2.82804727 7.65089975 -4.25763575 0.62688994 -0.75005245 -0.25450733 +S 3.53505905 3.30078233 3.39504432 -0.01364722 -1.07660019 1.62799394 +S 2.12103544 5.25641770 2.48043572 -0.92642850 0.44325817 -3.03554916 +S 2.82804727 4.76035709 -2.29447097 -0.07462066 -0.01572257 -0.17567608 +S 3.18155316 7.40286946 -1.93627285 0.10229047 -0.99341035 1.46713281 +S 2.82804727 -1.98424241 5.03305617 0.22012320 1.11911809 2.11616898 +Li 1.41402361 4.78896413 0.06170371 -0.10814103 -1.31113744 0.28964582 +Li 1.06051772 2.14645176 -1.47369849 -0.32304874 -0.43269873 0.30998838 +Li 0.00000000 8.67162798 -0.00347396 -0.24351624 2.09714055 -0.49331361 +Li 0.35350589 -0.24803029 -0.03304526 0.19134484 0.28641152 -0.25011212 +4 +Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.826754570007324 pbc="T T T" +Li 0.76879961 1.49780531 4.06270114 4.14165640 0.17861889 0.67502290 +S 0.10379994 1.24126654 2.28045830 0.06270343 -4.15975571 4.68405294 +S 2.17893491 1.90025711 2.54135115 -4.61124563 -2.66647553 1.37699890 +Sc 3.27008644 0.53842784 1.33329326 0.40688491 6.64761114 -6.73607397 +4 +Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04978370666504 pbc="T T T" +Li 1.23602809 1.42016116 4.75911615 0.03170237 0.04350274 -0.15897548 +S -0.16404785 1.01559849 2.20417555 -0.64328092 -0.44609380 -0.13478863 +S 1.98276766 1.89808679 2.51584936 0.05703509 0.49668199 0.79656845 +Sc 3.26687305 0.84391039 0.73866274 0.55454367 -0.09409100 -0.50280422 +4 +Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04978370666504 pbc="T T T" +Li 1.23602809 1.42016116 4.75911615 0.03170237 0.04350274 -0.15897548 +S -0.16404785 1.01559849 2.20417555 -0.64328092 -0.44609380 -0.13478863 +S 1.98276766 1.89808679 2.51584936 0.05703509 0.49668199 0.79656845 +Sc 3.26687305 0.84391039 0.73866274 0.55454367 -0.09409100 -0.50280422 12 -Lattice="3.70916463 -1.08375555 1.2953556 0.0 9.52333708 -1.32155407 0.0 0.0 4.10171036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.42028724 stress="-0.3519235503689108 -0.0266422937120916 -0.009975457045440868 -0.0266422937120916 -0.36588946370175374 0.08020943904788252 -0.009975457045440868 0.08020943904788252 -0.28067384602420486" free_energy=-49.52425905 pbc="T T T" -Li 1.30702879 3.55470801 3.32508175 -0.01757601 0.01305237 -0.01190478 -Li 2.34656658 1.67664074 4.45091395 0.00161334 0.00836263 -0.02821932 -Li 2.59043065 4.61499122 2.28452079 0.02947200 -0.00825019 0.01848754 -S 3.34241786 7.67566941 0.16095714 -0.04457957 -0.05905772 0.04950660 -S 3.42970344 0.66605203 3.05444378 -0.01296440 -0.00072675 -0.04888638 -S 2.10322457 -0.51402566 4.01370714 -0.02904681 -0.05724440 -0.00462270 -S 3.50534080 4.84851234 4.15172785 0.01364452 0.03908452 0.03689479 -S 3.43984463 2.86976243 1.76675667 -0.02737729 -0.01466202 0.00005114 -S 1.42117540 3.29937940 1.28848935 0.01268137 0.03333854 -0.01124908 -Sc 1.78688379 6.77847156 1.81961908 0.00980391 -0.03123741 0.01586058 -Sc 0.07676717 7.45286060 0.81990529 0.08890458 -0.00298433 0.00998231 -Sc 1.26943025 0.05111203 1.98169907 -0.02457564 0.08032475 -0.02590071 -16 -Lattice="6.83988128 -3e-07 -3e-07 0.0 6.83988128 -3e-07 0.0 0.0 7.7451669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.32184462 stress="-0.02406864507905819 -0.018282998865239715 -0.013453732310259911 -0.018282998865239715 0.0013258039921587154 0.013641701355676156 -0.013453732310259911 0.013641701355676156 -0.02398370563590738" free_energy=-78.42470381 pbc="T T T" -Sc 5.18173216 1.34810877 1.80581055 -0.45592972 2.38483323 -0.06227448 -Sc 3.98993072 5.69990087 0.64543012 -4.14862195 -1.33012614 -2.35248384 -Sc 0.00000000 0.00000000 3.87258345 0.02388476 -0.50468246 -0.59593814 -Sc 1.70997032 5.69990097 6.45430540 0.39612667 2.81610604 -2.50063755 -S 2.27996040 1.13998014 -0.00000015 1.63794965 -2.59189635 0.82580838 -S 0.00000000 1.13998024 5.80887512 -0.45129754 -0.84102797 1.79237745 -S 6.26989120 2.84995028 3.87258305 -1.30040619 -2.30098142 -1.84419973 -S 1.13998024 4.55992083 3.87258320 1.92534970 0.79470977 1.00263993 -S 2.84995056 3.41994051 5.16344435 -0.43426989 1.38863276 -1.20297728 -S 4.55992088 3.41994044 0.64543020 0.79535167 -1.31282974 -0.31620877 -S 5.69990104 5.69990079 1.93629123 2.97273598 1.92377526 2.52018639 -S 1.70997032 3.98993065 -0.00000025 -1.08851031 -0.76792211 2.83300919 -Li 1.13998024 2.27996035 1.93629158 0.55803780 0.88175036 -0.31152159 -Li 6.26989120 4.55992060 5.80887470 -0.69384657 -1.31843959 0.13849636 -Li 2.84995056 -0.00000013 3.22715278 0.08832681 -0.36674298 0.18761428 -Li 4.55992088 -0.00000020 5.80887497 0.17511910 1.14484136 -0.11389061 -16 -Lattice="6.83988128 -3e-07 -3e-07 0.0 6.83988128 -3e-07 0.0 0.0 7.7451669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.10174879 stress="-0.008995369476059204 -0.009525886517042854 -0.009172248364641722 -0.009525886517042854 -0.003430393471386248 0.015485736664670225 -0.009172248364641722 0.015485736664670225 -0.0018137773215970274" free_energy=-91.24762343 pbc="T T T" -Sc 4.87358449 1.45244071 1.42644516 0.00660930 -0.00608085 -0.00766837 -Sc 3.34173905 4.89412820 1.12145148 0.00077049 0.00102245 -0.00214925 -Sc 0.11106681 0.07855213 3.71215036 -0.00136055 -0.00094798 0.00136029 -Sc 1.54777403 5.95053871 6.54084958 0.00153914 0.00122925 -0.00027600 -S 2.69379244 0.46451380 0.52161733 0.00159997 0.00120196 -0.00082415 -S 6.15526395 6.79412241 5.99335960 -0.00117401 -0.00034804 0.00333778 -S 6.26103478 2.36394888 3.27098916 -0.00399477 -0.00317645 -0.00026116 -S 1.93942570 5.09752219 3.50102619 -0.00122500 -0.00074927 -0.00370050 -S 3.39353254 5.07418288 5.17852897 -0.00157244 -0.00456443 -0.00065369 -S 4.76583755 3.23955176 7.57359127 -0.00059878 0.00021373 -0.00021874 -S 5.39733308 5.93694449 2.16101988 0.00157052 -0.00583507 0.00089688 -S 1.25851606 3.99676699 0.07313854 -0.00043807 0.00040393 -0.00027495 -Li 1.33850519 2.45642402 1.79417882 -0.00107358 0.00943639 0.00866028 -Li 6.23725887 3.61418273 5.73559671 0.00229416 0.00637866 0.00618708 -Li 3.69594449 6.74149804 3.67777686 0.00124490 -0.00369331 -0.00059574 -Li 4.04022280 1.33177950 6.32197645 -0.00419128 0.00550903 -0.00381976 -4 -Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.38246791 stress="-0.26566177306186795 -0.030999344819549624 0.10098110690144457 -0.030999344819549624 -0.45820123281005004 0.0775515138324505 0.10098110690144457 0.0775515138324505 -0.06998625940129559" free_energy=-17.38371271 pbc="T T T" -Sc 3.93508621 0.93211196 2.75638443 -5.52706780 -8.88081405 6.79046099 -Li 2.20469944 3.44132973 1.81762115 0.45393318 -2.18688165 -0.42179895 -S 0.21161785 2.73015986 2.07404953 -1.86104932 11.38712810 -1.90348717 -S 1.64657170 1.23492882 1.64657182 6.93418394 -0.31943240 -4.46517487 -4 -Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.03358016 stress="-0.18254616793369702 7.255005377744182e-07 -0.00017409477605579102 7.255005377744182e-07 -0.18256230082420638 -0.00014339777963136286 -0.00017409477605579102 -0.00014339777963136286 0.06162235416386373" free_energy=-21.09101911 pbc="T T T" -Sc 4.05156053 1.05417907 3.10388469 0.00474618 0.00469473 -0.00161024 -Li 2.00412684 3.11424601 1.82293391 -0.00561876 0.00001788 0.00146956 -S -0.05480556 3.11406625 1.68407491 -0.00316997 -0.00598221 0.00240960 -S 1.99709334 1.05603904 1.68373337 0.00404255 0.00126960 -0.00226893 -4 -Lattice="4.11642924 -1.8e-07 -1.8e-07 0.0 4.11642924 -1.8e-07 0.0 0.0 4.11642924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.03358016 stress="-0.18254616793369702 7.255005377744182e-07 -0.00017409477605579102 7.255005377744182e-07 -0.18256230082420638 -0.00014339777963136286 -0.00017409477605579102 -0.00014339777963136286 0.06162235416386373" free_energy=-21.09101911 pbc="T T T" -Sc 4.05156053 1.05417907 3.10388469 0.00474618 0.00469473 -0.00161024 -Li 2.00412684 3.11424601 1.82293391 -0.00561876 0.00001788 0.00146956 -S -0.05480556 3.11406625 1.68407491 -0.00316997 -0.00598221 0.00240960 -S 1.99709334 1.05603904 1.68373337 0.00404255 0.00126960 -0.00226893 -4 -Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.76783776 stress="-0.3529412167477809 -0.04023491366876398 0.005957731966675319 -0.04023491366876398 -0.2766783522335118 -0.031365256412809094 0.005957731966675319 -0.031365256412809094 -0.13929033238455804" free_energy=-11.79573399 pbc="T T T" -Sc 2.95448529 1.25349547 0.19533471 -0.07108346 -0.00490016 0.17484165 -Li 1.20227109 1.47347049 3.74584811 -0.43990936 -0.80326633 4.92830346 -S 2.48242547 2.77669811 3.92658781 -0.08772686 2.96957132 9.22370170 -S 2.80083037 1.24481362 2.97703889 0.59871968 -2.16140483 -14.32684682 -4 -Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.62084326 stress="-0.09472908166280491 -9.421102395354589e-06 -0.001286457899361204 -9.421102395354589e-06 -0.04561887705832638 3.981401873667886e-05 -0.001286457899361204 3.981401873667886e-05 0.032628264325750424" free_energy=-21.68245857 pbc="T T T" -Sc 0.95859680 0.51886237 -0.06673835 -0.00168617 -0.00262000 0.00115493 -Li 0.61151784 2.07768071 3.59851133 -0.00403238 -0.00059660 0.00871168 -S 2.38174439 0.52036165 5.43589838 0.00312241 0.00229596 -0.00372477 -S 2.37611948 0.51953936 1.87713835 0.00259615 0.00092063 -0.00614183 -4 -Lattice="3.11203374 -1.4e-07 -1.4e-07 0.0 3.11203374 -1.4e-07 0.0 0.0 7.44259675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.62084326 stress="-0.09472908166280491 -9.421102395354589e-06 -0.001286457899361204 -9.421102395354589e-06 -0.04561887705832638 3.981401873667886e-05 -0.001286457899361204 3.981401873667886e-05 0.032628264325750424" free_energy=-21.68245857 pbc="T T T" -Sc 0.95859680 0.51886237 -0.06673835 -0.00168617 -0.00262000 0.00115493 -Li 0.61151784 2.07768071 3.59851133 -0.00403238 -0.00059660 0.00871168 -S 2.38174439 0.52036165 5.43589838 0.00312241 0.00229596 -0.00372477 -S 2.37611948 0.51953936 1.87713835 0.00259615 0.00092063 -0.00614183 -16 -Lattice="6.52839204 -2.9e-07 -2.9e-07 0.0 6.52839204 -2.9e-07 0.0 0.0 8.293277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.0527562 stress="-0.04081982003790827 0.036119594262400564 0.013812307040749448 0.036119594262400564 -0.04661656540881663 0.0050841553947608325 0.013812307040749448 0.0050841553947608325 -0.013471722436707774" free_energy=-65.17177437 pbc="T T T" -Sc 3.33484177 5.47260564 4.60695977 -1.05281797 -1.26250570 -0.65728370 -Sc 5.98435939 -0.00000027 5.52885110 0.60001651 0.53460958 -0.57711421 -Sc 4.89629403 5.44032646 2.07331879 -0.01208955 -1.31719907 0.04664018 -Sc 5.98435939 1.08806510 -0.00000031 -10.17259310 25.39467749 -0.84367246 -S 3.80822867 1.08806519 0.69110617 -0.39687428 -2.77803607 1.68855068 -S 1.63209801 2.17613059 1.38221269 -1.73732596 0.50394787 -0.46243015 -S 1.63209801 3.26419595 4.14663828 0.54291446 1.47140295 -0.13905348 -S 1.63209801 0.54403258 4.83774479 -0.25349828 0.04648776 -0.17468872 -S 1.08806536 3.26419597 7.60217042 0.15394188 0.59650533 1.30195975 -S 2.72016337 3.80822855 6.21995746 -0.96678741 -0.74986936 -0.06305552 -S 4.89629403 3.26419580 3.45553175 -0.15535747 2.13643474 -0.96774914 -S 4.89629403 2.17613044 6.21995744 1.41889778 -2.21286457 0.24533374 -Li 1.63209801 5.98435932 1.38221252 0.68101207 0.01803953 0.66978710 -Li 4.35226138 5.44032648 7.60217018 -0.77921267 -0.28531844 -0.14184689 -Li 0.00000000 0.00000000 0.00000000 11.72726799 -23.57800250 -0.43947435 -Li 5.98435939 1.08806510 2.76442532 0.40250602 1.48169046 0.51409717 -16 -Lattice="6.52839204 -2.9e-07 -2.9e-07 0.0 6.52839204 -2.9e-07 0.0 0.0 8.293277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.0527562 stress="-0.04081982003790827 0.036119594262400564 0.013812307040749448 0.036119594262400564 -0.04661656540881663 0.0050841553947608325 0.013812307040749448 0.0050841553947608325 -0.013471722436707774" free_energy=-65.17177437 pbc="T T T" -Sc 3.33484177 5.47260564 4.60695977 -1.05281797 -1.26250570 -0.65728370 -Sc 5.98435939 -0.00000027 5.52885110 0.60001651 0.53460958 -0.57711421 -Sc 4.89629403 5.44032646 2.07331879 -0.01208955 -1.31719907 0.04664018 -Sc 5.98435939 1.08806510 -0.00000031 -10.17259310 25.39467749 -0.84367246 -S 3.80822867 1.08806519 0.69110617 -0.39687428 -2.77803607 1.68855068 -S 1.63209801 2.17613059 1.38221269 -1.73732596 0.50394787 -0.46243015 -S 1.63209801 3.26419595 4.14663828 0.54291446 1.47140295 -0.13905348 -S 1.63209801 0.54403258 4.83774479 -0.25349828 0.04648776 -0.17468872 -S 1.08806536 3.26419597 7.60217042 0.15394188 0.59650533 1.30195975 -S 2.72016337 3.80822855 6.21995746 -0.96678741 -0.74986936 -0.06305552 -S 4.89629403 3.26419580 3.45553175 -0.15535747 2.13643474 -0.96774914 -S 4.89629403 2.17613044 6.21995744 1.41889778 -2.21286457 0.24533374 -Li 1.63209801 5.98435932 1.38221252 0.68101207 0.01803953 0.66978710 -Li 4.35226138 5.44032648 7.60217018 -0.77921267 -0.28531844 -0.14184689 -Li 0.00000000 0.00000000 0.00000000 11.72726799 -23.57800250 -0.43947435 -Li 5.98435939 1.08806510 2.76442532 0.40250602 1.48169046 0.51409717 -4 -Lattice="3.29142825 -1.90030724 -1.7e-07 0.0 3.8006141 -1.7e-07 0.0 0.0 3.80000956" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.1496721 stress="-1.6224841006305615 0.14154573122329261 -0.06627686418054117 0.14154573122329261 -1.8497628096022212 0.1648634208805951 -0.06627686418054117 0.1648634208805951 -0.12291084725831997" free_energy=7.13532428 pbc="T T T" -Li 2.04312831 1.93907854 1.42608798 -4.87672238 -2.79288355 -5.38475422 -S 0.14923342 1.90618815 2.03330567 6.84812948 42.07492058 -8.39043031 -S 1.61986842 -0.05337571 2.33206479 18.60085413 -4.94975277 2.98310598 -Sc 0.00000000 0.38006141 2.28000576 -20.57226124 -34.33228426 10.79207855 -4 -Lattice="3.16427915 -1.82689767 -1.6e-07 0.0 3.65379497 -1.6e-07 0.0 0.0 7.41946289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.6066485 stress="-0.4851334232875607 0.012886319330818189 -0.010817020810943044 0.012886319330818189 -0.16581216329155413 0.0005782218501836725 -0.010817020810943044 0.0005782218501836725 -0.06998431653185187" free_energy=-11.65401205 pbc="T T T" -Sc 1.80650924 1.80365380 3.71675026 19.45811365 0.27870125 2.38154592 -S 0.94928375 0.00000002 0.00000000 -0.04495224 0.00351163 -1.52056573 -S 0.00000000 1.82689748 3.70973137 -19.20657803 -0.30691162 1.01259527 -Na 0.98511864 1.82689746 1.48389257 -0.20658338 0.02469873 -1.87357547 -4 -Lattice="3.16427915 -1.82689767 -1.6e-07 0.0 3.65379497 -1.6e-07 0.0 0.0 7.41946289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.01620777 stress="-0.1861667273119156 -0.000143333579468494 -0.00703740760139795 -0.000143333579468494 -0.20049506047566962 7.157136642197594e-05 -0.00703740760139795 7.157136642197594e-05 -0.016517483632226524" free_energy=-16.07175468 pbc="T T T" -Sc 1.70103183 1.82391503 4.19706634 0.00329306 0.00117138 0.00025888 -S 1.18787447 -0.00895802 -0.81211417 0.00088750 0.00250545 0.00369712 -S -0.40787008 1.82381100 4.58643427 0.00285296 0.00079822 -0.00602004 -Na 1.25987540 1.81868072 0.93898783 -0.00703352 -0.00447505 0.00206403 -4 -Lattice="9.08066587 -3.57171729 2.22915244 -0.60458437 7.08638821 0.01548382 8.13601173 0.04629835 3.28492702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.96051151 stress="-8.321060129652343e-05 0.00018092410426964083 3.0617211213272006e-05 0.00018092410426964083 -2.2668337266003378e-05 -1.5018125771917394e-05 3.0617211213272006e-05 -1.5018125771917394e-05 -0.0003578551406609066" free_energy=-18.99509681 pbc="T T T" -Sc 16.95873253 4.62448988 0.13459537 0.01136089 0.02175112 -0.03950757 -S 0.95519111 -0.16137143 7.18498828 0.04972643 -0.03433818 -0.08092877 -S 16.21002034 -0.08910490 5.33124580 -0.01582645 0.05167943 0.03664059 -Na 10.47469920 2.75324913 2.76085223 -0.04526087 -0.03909238 0.08379575 -4 -Lattice="3.00203816 -1.4e-07 -0.10132741 0.0 3.23549052 -1.4e-07 0.0 0.0 4.73318401" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.70314653 stress="-1.145258060552521 -0.5849723480686057 -0.07606915251899299 -0.5849723480686057 -2.033038185480181 -0.19710497621187112 -0.07606915251899299 -0.19710497621187112 -0.6785136935509576" free_energy=1.6779645 pbc="T T T" -Li 2.53010972 0.17910198 4.64338632 0.32726280 -1.30973801 1.69024447 -S 1.78781216 2.97382033 2.55291082 -7.78791221 -28.83450010 -8.74078826 -S 2.23121431 1.06662260 2.92322390 7.16295591 29.91678588 26.12728167 -Sc 0.60040763 1.61774530 1.91353916 0.29769350 0.22745223 -19.07673788 -4 -Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.60465213 stress="-0.9706842685318006 -0.35971054473521874 -0.08293202935619819 -0.35971054473521874 -1.1326543006999295 0.07852188553792684 -0.08293202935619819 0.07852188553792684 -0.320381872863489" free_energy=-9.61369242 pbc="T T T" -Li 0.22634871 3.51046691 0.44797934 -1.21281557 3.43462866 -1.84145367 -S 3.11423971 1.75970457 1.28625284 -7.19942779 -3.45526294 -9.22242713 -S 1.98409212 0.08204382 1.69963090 5.71541751 12.41695441 -0.25834718 -Sc 1.10344029 2.24344720 1.99739807 2.69682585 -12.39632013 11.32222797 -4 -Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.35449261 stress="-0.31028316797044103 -4.451568514611545e-05 0.10703606899117724 -4.451568514611545e-05 -0.7616256583688629 1.936754013081652e-05 0.10703606899117724 1.936754013081652e-05 -0.3036831306570018" free_energy=-18.37854286 pbc="T T T" -Li 0.22912073 3.76820010 0.46762530 -0.00274677 0.00405335 -0.00053004 -S 3.11752789 1.89883789 0.70140843 0.00124625 -0.00178971 0.00307471 -S 1.95130167 0.02955266 1.75295743 -0.00061790 -0.00147684 0.00001858 -Sc 1.13017058 1.89907182 2.50926998 0.00211842 -0.00078679 -0.00256325 -4 -Lattice="3.6781343 -1.6e-07 -1.6e-07 0.0 3.73907856 -1.6e-07 0.0 0.0 3.32899652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.35449261 stress="-0.31028316797044103 -4.451568514611545e-05 0.10703606899117724 -4.451568514611545e-05 -0.7616256583688629 1.936754013081652e-05 0.10703606899117724 1.936754013081652e-05 -0.3036831306570018" free_energy=-18.37854286 pbc="T T T" -Li 0.22912073 3.76820010 0.46762530 -0.00274677 0.00405335 -0.00053004 -S 3.11752789 1.89883789 0.70140843 0.00124625 -0.00178971 0.00307471 -S 1.95130167 0.02955266 1.75295743 -0.00061790 -0.00147684 0.00001858 -Sc 1.13017058 1.89907182 2.50926998 0.00211842 -0.00078679 -0.00256325 -4 -Lattice="3.35822083 -1.5e-07 -1.5e-07 0.0 3.13264925 -1.4e-07 0.0 0.0 5.11720298" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.28738814 stress="-1.4297814055395308 -0.08007985303513923 0.18075931971557077 -0.08007985303513923 -1.7491736956632542 -0.051925979994926666 0.18075931971557077 -0.051925979994926666 -0.6357262438840351" free_energy=7.25629008 pbc="T T T" -Li 0.59025251 1.67218136 2.03996048 -3.60850475 0.37900952 -6.62927017 -S 2.21815349 1.81473149 2.77554349 8.38817428 7.53528538 21.59265304 -S 0.55642324 0.07927051 2.93196932 -17.88232132 -3.03805789 21.55632364 -Sc 2.01493250 0.31326502 2.04688129 13.10265179 -4.87623700 -36.51970652 -4 -Lattice="4.45683093 -1.9e-07 -1.9e-07 0.0 4.45683093 -1.9e-07 0.0 0.0 4.45683093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.65664208 stress="-0.05521762656593123 -0.009981846503299072 -0.008340020030580639 -0.009981846503299072 -0.06891886396698568 -0.03382454551917027 -0.008340020030580639 -0.03382454551917027 0.024513832807264994" free_energy=-16.66038247 pbc="T T T" -Sc 0.36692728 3.05395638 1.45366269 1.26719700 3.55085953 3.67471101 -S 2.22841511 4.45683079 3.56546477 -0.48375651 -1.16057037 -1.17315410 -S 0.00000000 2.22841546 4.01114774 -0.36012962 -1.66341872 -2.49624468 -Na 2.67409842 1.33704921 1.33704929 -0.42331087 -0.72687044 -0.00531223 -4 -Lattice="4.45683093 -1.9e-07 -1.9e-07 0.0 4.45683093 -1.9e-07 0.0 0.0 4.45683093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55017817 stress="-0.03331959599020009 0.0016212120600680284 6.974829026290583e-05 0.0016212120600680284 -0.03316583384138219 2.725461065472065e-05 6.974829026290583e-05 2.725461065472065e-05 0.15538460642728164" free_energy=-17.6323043 pbc="T T T" -Sc 0.50761268 3.58023787 1.47768400 -0.00390495 0.00384231 -0.00095740 -S 2.10751711 4.07766684 3.70578156 0.00648183 -0.00418617 -0.00445671 -S 0.00801343 1.97612425 3.70713822 0.00433883 -0.00263490 0.00486986 -Na 2.64629765 1.44222289 1.47672066 -0.00691571 0.00297876 0.00054425 -4 -Lattice="5.19120552 -0.14126569 0.0012585 -0.14073417 5.19149395 0.00082294 0.00059406 0.00066921 3.45684965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73373479 stress="-1.5286891396387054e-06 5.858505159882558e-06 7.364980768542245e-07 5.858505159882558e-06 -1.4175297345594621e-05 8.16436829134887e-06 7.364980768542245e-07 8.16436829134887e-06 -4.0932047783380064e-05" free_energy=-20.73375424 pbc="T T T" -Sc 0.58407856 4.04719924 1.14689644 -0.00027626 0.00023736 0.00006765 -S 2.27688978 4.64524552 2.87482311 -0.00015807 0.00021238 0.00018311 -S -0.01342256 2.35507161 2.87585895 -0.00013508 0.00013070 -0.00024895 -Na 2.94179256 1.68907673 1.14715816 0.00056942 -0.00058044 -0.00000182 -4 -Lattice="4.59179186 0.08208883 -1.79167029 0.0 3.67659079 1.46306468 0.0 0.0 4.12631056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.79562479 stress="-0.23680829256549343 0.04753248846058808 -0.034512913777502055 0.04753248846058808 -0.1079213342619261 -0.043676965030895555 -0.034512913777502055 -0.043676965030895555 -0.052231695041346095" free_energy=-21.79616684 pbc="T T T" -Sc 3.51039260 3.56831032 4.04392336 -5.15223671 0.07152896 0.74983727 -Li 0.76014148 1.27692742 1.94902782 0.30041426 1.17854802 1.66360650 -S 0.99198651 3.64035012 1.88017289 3.96115394 0.36782337 -1.31125865 -S 3.21425430 2.26341665 2.13200803 0.89066851 -1.61790036 -1.10218512 -4 -Lattice="4.59179186 0.08208883 -1.79167029 0.0 3.67659079 1.46306468 0.0 0.0 4.12631056" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2500256 stress="-0.03777299486481185 0.05232339006928043 -0.022070343619384314 0.05232339006928043 -0.06551599432126728 -0.003519374329145123 -0.022070343619384314 -0.003519374329145123 0.037032877211985345" free_energy=-23.26212145 pbc="T T T" -Sc 3.04836655 3.36278144 3.90694742 0.00288426 -0.00234177 -0.00238414 -Li 0.87711301 1.53591508 2.35803596 0.00093449 -0.00406139 0.00562398 -S 1.08920021 3.82556871 1.89798421 -0.00116122 0.00680670 0.00035916 -S 3.46209512 2.02473925 1.84216451 -0.00265753 -0.00040354 -0.00359899 -4 -Lattice="4.73586986 -0.23417494 -1.65808231 -0.19802018 4.34672342 1.50173863 -0.0540808 0.20315221 3.58947374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.26614181 stress="-1.2254023523446986e-05 1.8924692575316852e-06 1.0661995549198817e-06 1.8924692575316852e-06 3.7249139217997513e-06 -4.747853576968136e-06 1.0661995549198817e-06 -4.747853576968136e-06 -3.5752550159793224e-06" free_energy=-24.26659622 pbc="T T T" -Sc 2.80911790 4.05185486 3.60357510 -0.00058271 -0.00075387 -0.00004637 -Li 0.71902257 1.92525835 1.90109586 0.00070732 0.00059313 0.00008995 -S 1.25304513 0.00767721 0.24871284 0.00023978 0.00039966 -0.00039940 -S 3.46960232 2.21304932 1.92476112 -0.00036439 -0.00023893 0.00035582 -4 -Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89851356 stress="-0.043876178067620945 0.026122997837218224 0.007016819996029242 0.026122997837218224 0.07879372287118072 -0.005606387138213821 0.007016819996029242 -0.005606387138213821 -0.08189041374507616" free_energy=-17.92472274 pbc="T T T" -Sc 3.20112992 2.06417599 -0.42814657 1.78613343 -2.08657897 0.04619435 -Li 1.83404510 2.84830519 1.48356177 -1.41324878 0.82466773 0.01409638 -S 4.00531130 0.54377697 1.64231943 -2.60282393 0.21715575 -0.36148341 -S 0.90506061 0.44888087 1.99726570 2.22993928 1.04475549 0.30119268 -4 -Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.65001108 stress="-0.07621842839588139 -0.003852789049510515 0.059658834331431536 -0.003852789049510515 0.09928604165411625 0.0006157951921101956 0.059658834331431536 0.0006157951921101956 -0.04035497226124547" free_energy=-19.69262375 pbc="T T T" -Sc 3.54635448 2.21254562 -0.49343243 0.00147857 -0.00114013 0.00691539 -Li 1.50779713 2.58638277 1.16025948 -0.00170392 0.00388453 -0.00889247 -S 3.57824650 0.76180675 1.39942392 0.00163954 0.00062746 -0.00247626 -S 1.31314882 0.34440388 2.62874931 -0.00141419 -0.00337186 0.00445334 -4 -Lattice="4.52530306 -3.3e-07 -2.37251548 0.0 4.48880805 -2e-07 0.0 0.0 3.80690645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.65001108 stress="-0.07621842839588139 -0.003852789049510515 0.059658834331431536 -0.003852789049510515 0.09928604165411625 0.0006157951921101956 0.059658834331431536 0.0006157951921101956 -0.04035497226124547" free_energy=-19.69262375 pbc="T T T" -Sc 3.54635448 2.21254562 -0.49343243 0.00147857 -0.00114013 0.00691539 -Li 1.50779713 2.58638277 1.16025948 -0.00170392 0.00388453 -0.00889247 -S 3.57824650 0.76180675 1.39942392 0.00163954 0.00062746 -0.00247626 -S 1.31314882 0.34440388 2.62874931 -0.00141419 -0.00337186 0.00445334 -4 -Lattice="4.03654309 0.0172368 0.01731087 0.0 4.0365799 0.01731087 0.0 0.0 4.03661702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.13281888 stress="-0.5550140095827818 0.1353398064888303 -0.07528852678537351 0.1353398064888303 -0.309977512361913 -0.013092002365835546 -0.07528852678537351 -0.013092002365835546 -0.07605965708646546" free_energy=-17.13281888 pbc="T T T" -Sc 0.75542826 1.28948637 2.94506179 12.45578546 -1.51091537 6.91787846 -Li 2.38972675 3.79315563 2.35303312 0.67689570 0.64363175 -0.27494191 -S 3.10426443 1.92319619 2.46865618 -14.95223973 2.05037627 -1.93459390 -S 0.40365431 3.63464559 1.63195768 1.81955857 -1.18309265 -4.70834265 -4 -Lattice="4.03654309 0.0172368 0.01731087 0.0 4.0365799 0.01731087 0.0 0.0 4.03661702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.29584432 stress="-0.14013527057203706 0.0006635554446357829 -0.0005273265937298092 0.0006635554446357829 -0.1404810160615221 -0.00044918542728494674 -0.0005273265937298092 -0.00044918542728494674 -0.0824510327232457" free_energy=-23.29584574 pbc="T T T" -Sc 0.64769555 1.65247086 3.85468606 0.00010561 0.00195256 -0.00163304 -Li 2.67389822 3.67259287 1.85441061 0.00116148 -0.00109404 -0.00216482 -S 2.67172377 1.65017693 2.66458514 -0.00074601 -0.00093948 0.00158608 -S 0.65975622 3.66524312 1.02502696 -0.00052108 0.00008096 0.00221178 -4 -Lattice="4.25884009 0.01074779 0.01132944 -0.00744286 4.25975162 0.01133489 -0.00801971 -0.00803843 4.64416834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.24972144 stress="-4.151034232842053e-06 9.776306679708605e-06 -1.3173335402598331e-05 9.776306679708605e-06 5.539676390714189e-06 -1.235189662804996e-05 -1.3173335402598331e-05 -1.235189662804996e-05 2.1547075117574953e-05" free_energy=-24.24972144 pbc="T T T" -Sc 0.67905174 1.72926692 4.43023733 0.00000216 0.00005708 -0.00020375 -Li 2.80881574 3.86850917 2.11954188 -0.00038672 0.00039682 -0.00013659 -S 2.81151826 1.73601534 3.23310545 -0.00039141 -0.00074290 0.00015038 -S 0.68198753 3.86414137 0.99371058 0.00077597 0.00028899 0.00018996 -4 -Lattice="3.13220713 -0.3279339 1.34449587 0.0 3.11034992 -1.02598222 0.0 0.0 9.51052612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.0355238 stress="0.006584049681571786 0.0015288351597447054 0.0023666880484791058 0.0015288351597447054 0.024297410200981508 0.014116194978994917 0.0023666880484791058 0.014116194978994917 -0.02648909705024202" free_energy=-12.0869584 pbc="T T T" -Sc 2.64606841 0.92473160 1.68265852 1.34121451 -0.92412368 -3.88414688 -S 1.26091988 1.89282984 7.21497764 -0.95946374 0.52983717 1.59931305 -S 0.00000000 0.00000000 4.75526306 -0.37514929 -0.92781112 0.59592141 -Na 2.23516647 0.00324032 3.87914006 -0.00660148 1.32209763 1.68891242 -4 -Lattice="3.13220713 -0.3279339 1.34449587 0.0 3.11034992 -1.02598222 0.0 0.0 9.51052612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.33603079 stress="-0.02846646165466254 -0.0016998111473129295 0.010518443885159956 -0.0016998111473129295 -0.030306282016370315 0.00487799412283123 0.010518443885159956 0.00487799412283123 -0.03291282241009717" free_energy=-16.40929605 pbc="T T T" -Sc 3.29254184 0.82607605 1.06433053 0.00545907 0.00556916 0.00224556 -S 0.79431088 2.24270555 7.31917871 0.00276561 0.00484167 -0.00181081 -S -0.01781402 -0.58312748 5.10132263 0.00032398 -0.00842493 -0.00075145 -Na 2.07311603 0.33514767 4.04720720 -0.00854866 -0.00198591 0.00031671 -4 -Lattice="3.57155073 0.18805866 1.22887441 0.23116426 3.55792762 -1.21800504 -2.05640297 1.47899619 14.26348915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85600423 stress="0.002168861250930569 -9.606832230715322e-05 -0.0006856148477884468 -9.606832230715322e-05 0.004411793174506919 -8.553983263815704e-05 -0.0006856148477884468 -8.553983263815704e-05 0.004066681866039622" free_energy=-16.95067312 pbc="T T T" -Sc -1.29517969 2.56356827 13.12156554 0.16051547 -0.13613032 -0.37202635 -S -0.83676627 3.88490232 11.24020000 -0.15901356 0.13502789 0.36918353 -S -0.66226513 3.55596219 5.94417591 0.01335244 -0.06552544 -0.17870394 -Na 1.19072777 1.66963980 6.61731174 -0.01485435 0.06662788 0.18154676 -4 -Lattice="4.12391592 -1.8e-07 -1.8e-07 0.0 4.12391592 -1.8e-07 0.0 0.0 4.12391592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.68700172 stress="-0.07556963509400375 0.014222508476388824 -0.0429554382684948 0.014222508476388824 -0.2265905941747718 0.0007607994051188692 -0.0429554382684948 0.0007607994051188692 -0.10888317464206504" free_energy=-17.70944235 pbc="T T T" -Sc 2.06083498 3.32557103 4.05085499 -1.12313423 2.46160950 -0.56994038 -Li 3.41181255 2.50777601 1.57260695 0.02487946 -0.95430212 0.67918558 -S 1.09244310 0.48314128 1.94041462 -0.99436840 -0.78382413 -0.20696058 -S 1.23717478 2.47434962 2.06195813 2.09262318 -0.72348325 0.09771538 -4 -Lattice="4.12391592 -1.8e-07 -1.8e-07 0.0 4.12391592 -1.8e-07 0.0 0.0 4.12391592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20409735 stress="-0.03691066301446308 0.03429152341679208 -0.013752054126840496 0.03429152341679208 -0.19400865172080284 0.010682654863265873 -0.013752054126840496 0.010682654863265873 -0.008696431160656218" free_energy=-19.24747797 pbc="T T T" -Sc 2.23780169 3.79330915 3.96729036 0.00074585 -0.00072121 -0.00686750 -Li 3.31852240 1.80043560 1.75268091 0.00063583 0.00055875 0.00857762 -S 0.90633045 0.55471045 2.08961869 -0.00132091 0.00278758 -0.00189571 -S 1.33961083 2.64238270 1.81624473 -0.00006078 -0.00262512 0.00018559 -4 -Lattice="3.87771854 -0.10580647 -0.01909337 0.15999938 5.84395597 0.0076177 0.0162705 -0.00435626 3.4135466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.57509636 stress="-7.3831248355711874e-06 2.6164718331158915e-06 -9.536245755708884e-06 2.6164718331158915e-06 5.283162848658639e-06 -3.1543713310936366e-06 -9.536245755708884e-06 -3.1543713310936366e-06 -3.6620119928290997e-06" free_energy=-23.57512027 pbc="T T T" -Sc 2.00083663 5.46981452 3.27042222 -0.00027733 -0.00006875 0.00019927 -Li 3.85492391 2.60583933 1.54926297 -0.00016422 0.00043901 -0.00080265 -S -0.08468888 0.47167088 1.56651934 0.00049863 0.00002298 -0.00024357 -S 1.94444332 3.69972639 1.56163744 -0.00005708 -0.00039324 0.00084695 -4 -Lattice="3.69016357 -2.40060959 -1.66029156 0.0 4.40229867 -1.66029156 0.0 0.0 4.70497626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33404664 stress="0.057695298895226524 -0.01562320756340923 -0.0053601854492870155 -0.01562320756340923 -0.09460136246671663 0.03682885092939187 -0.0053601854492870155 0.03682885092939187 0.0019864630270355773" free_energy=-20.34010877 pbc="T T T" -Sc 3.62669803 -1.41879890 2.20156928 -1.72434743 0.60073223 0.63455575 -Li 0.22805392 2.84052117 2.27447451 0.40768012 -0.02020457 -0.60710271 -S 2.32513572 1.57756646 2.47758840 0.90799986 -0.17908154 -0.80574482 -S 1.84508179 -0.12038479 -0.11133958 0.40866744 -0.40144613 0.77829178 -4 -Lattice="3.69016357 -2.40060959 -1.66029156 0.0 4.40229867 -1.66029156 0.0 0.0 4.70497626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.33439578 stress="0.03886456943112074 -0.0485205099867102 0.00184298951917399 -0.0485205099867102 -0.04832097596165348 -0.040883118521161235 0.00184298951917399 -0.040883118521161235 -0.033947023919773826" free_energy=-21.34177577 pbc="T T T" -Sc 3.34208819 -1.08407994 2.72156991 0.00630023 -0.00304492 -0.00246080 -Li 0.34455006 2.85123634 2.04704765 -0.00777367 0.00457181 -0.00053414 -S 2.44632582 1.36039632 2.16508222 0.00640360 -0.00444758 -0.00028196 -S 1.89200543 -0.24864879 -0.09140718 -0.00493017 0.00292068 0.00327690 -4 -Lattice="2.98201652 -1.52772206 -1.74099905 0.61689056 3.64590845 -1.55606483 1.69689634 0.6595425 6.8128221" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.06112904 stress="-3.946069314657173e-06 4.445677154147624e-06 -3.80207145761392e-06 4.445677154147624e-06 5.605062440316943e-06 4.579551283388694e-06 -3.80207145761392e-06 4.579551283388694e-06 -3.8049737593574557e-06" free_energy=-24.06112904 pbc="T T T" -Sc 2.86227882 -0.28583628 -1.35054905 0.00054507 0.00002771 -0.00060792 -Li 1.64443633 2.21254195 3.18541614 -0.00032372 0.00005570 0.00027463 -S 4.04582856 1.85515980 3.55884415 -0.00069470 0.00013473 0.00047353 -S 2.24214291 0.83761508 0.70344517 0.00047334 -0.00021814 -0.00014025 -4 -Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.57470865 stress="-0.6541775620135176 -0.033427210736141084 -0.07798945305269056 -0.033427210736141084 -0.603547403972954 0.006851459300734793 -0.07798945305269056 0.006851459300734793 -0.033199768408454365" free_energy=-14.59568406 pbc="T T T" -Sc 0.64481438 3.52639399 2.02696926 11.32823274 -3.31848053 5.59356319 -Li 2.12616395 1.12418631 1.99913046 1.68627396 1.81038419 0.39982565 -S 0.14038375 1.40966497 1.70004283 0.06560853 3.05716747 -2.12275529 -S 2.83726121 3.24258436 1.62129238 -13.08011523 -1.54907114 -3.87063354 -4 -Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41616073 stress="-0.6996128550049056 -0.008277343700957342 -1.5953297325757608e-08 -0.008277343700957342 -0.5695666899098469 -2.5596428925247245e-08 -1.5953297325757608e-08 -2.5596428925247245e-08 -0.008058800535706831" free_energy=-15.44106267 pbc="T T T" -Sc 0.71352531 3.39591163 1.83722908 0.00860991 0.00191463 0.00116282 -Li 2.19270169 1.27026801 1.83583974 -0.00388103 0.00149253 -0.00340779 -S 0.15409514 1.35802155 1.83701782 -0.00083168 0.00044870 -0.00122841 -S 2.68830115 3.27862844 1.83734832 -0.00389720 -0.00385586 0.00347338 -4 -Lattice="4.0532303 -1.8e-07 -1.8e-07 0.0 4.0532303 -1.8e-07 0.0 0.0 4.0532303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41616073 stress="-0.6996128550049056 -0.008277343700957342 -1.5953297325757608e-08 -0.008277343700957342 -0.5695666899098469 -2.5596428925247245e-08 -1.5953297325757608e-08 -2.5596428925247245e-08 -0.008058800535706831" free_energy=-15.44106267 pbc="T T T" -Sc 0.71352531 3.39591163 1.83722908 0.00860991 0.00191463 0.00116282 -Li 2.19270169 1.27026801 1.83583974 -0.00388103 0.00149253 -0.00340779 -S 0.15409514 1.35802155 1.83701782 -0.00083168 0.00044870 -0.00122841 -S 2.68830115 3.27862844 1.83734832 -0.00389720 -0.00385586 0.00347338 -4 -Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.86386021 stress="-1.2044967537514077 -0.03156865312686006 -0.15105268248088521 -0.03156865312686006 -1.0767678856520737 -0.10950064327639453 -0.15105268248088521 -0.10950064327639453 -0.21207360507503917" free_energy=-6.88433805 pbc="T T T" -Li 1.08329999 2.54652291 1.29195355 -0.91547526 2.87577935 -3.86340589 -S 3.37658857 0.96415236 1.78906770 4.06146988 -15.17603441 -8.10348078 -S 2.81176715 2.51865692 2.00101084 -1.50546796 15.36252766 2.19089436 -Sc 1.43570811 0.91179117 2.15775196 -1.64052667 -3.06227260 9.77599232 -4 -Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02683441 stress="-0.6032147233352015 -0.06557158542080258 -0.0758925338202014 -0.06557158542080258 -0.300835793608904 -0.1798732029968715 -0.0758925338202014 -0.1798732029968715 -0.3557748869505911" free_energy=-19.02830166 pbc="T T T" -Li 0.58298425 2.52955930 0.90423395 -0.00017622 -0.00279740 0.00440894 -S 3.88013010 0.61962520 2.34627532 -0.00082605 0.00836149 -0.00187505 -S 2.45336584 2.59270022 0.97403027 -0.00143798 -0.00299963 0.00141730 -Sc 1.79088363 1.19923868 3.01524451 0.00244025 -0.00256446 -0.00395119 -4 -Lattice="3.58927028 0.46955116 0.54563241 0.0 3.61985351 0.54563241 0.0 0.0 3.66074503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02683441 stress="-0.6032147233352015 -0.06557158542080258 -0.0758925338202014 -0.06557158542080258 -0.300835793608904 -0.1798732029968715 -0.0758925338202014 -0.1798732029968715 -0.3557748869505911" free_energy=-19.02830166 pbc="T T T" -Li 0.58298425 2.52955930 0.90423395 -0.00017622 -0.00279740 0.00440894 -S 3.88013010 0.61962520 2.34627532 -0.00082605 0.00836149 -0.00187505 -S 2.45336584 2.59270022 0.97403027 -0.00143798 -0.00299963 0.00141730 -Sc 1.79088363 1.19923868 3.01524451 0.00244025 -0.00256446 -0.00395119 -4 -Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.36023981 stress="-0.4885380138234508 -0.017797819041799365 -0.10101123906625914 -0.017797819041799365 -0.6731712905419023 -0.09235441358900649 -0.10101123906625914 -0.09235441358900649 -0.5918885312884477" free_energy=-11.38207192 pbc="T T T" -Li 2.71087841 2.64646722 1.16875291 0.17324941 -0.76352005 0.04797961 -S 1.26381958 3.38004041 2.35504888 7.64469395 8.66577493 4.55982922 -S 1.02384673 0.38899449 1.99445223 5.71514850 -7.77405820 1.08975835 -Sc 0.00000000 2.04799661 1.83476011 -13.53309186 -0.12819668 -5.69756719 -4 -Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.402494 stress="-0.10478783344508533 0.06277139142111741 0.01162213059924835 0.06277139142111741 -0.08642999276874731 -0.01946686876783067 0.01162213059924835 -0.01946686876783067 -0.649240392560845" free_energy=-16.47790203 pbc="T T T" -Li 3.02524658 2.43479706 1.03230102 0.00103061 0.00252390 -0.00028272 -S 1.03837170 3.89545553 2.55664822 0.00045206 -0.00126352 0.00087104 -S 1.29970006 0.15560410 2.17846733 -0.00733125 -0.00486645 -0.00287547 -Sc -0.36477365 1.97764200 1.58559755 0.00584858 0.00360606 0.00228714 -4 -Lattice="3.42160089 0.50663271 1.49457413 0.0 3.41332769 -1.69635674 0.0 0.0 4.08473037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.402494 stress="-0.10478783344508533 0.06277139142111741 0.01162213059924835 0.06277139142111741 -0.08642999276874731 -0.01946686876783067 0.01162213059924835 -0.01946686876783067 -0.649240392560845" free_energy=-16.47790203 pbc="T T T" -Li 3.02524658 2.43479706 1.03230102 0.00103061 0.00252390 -0.00028272 -S 1.03837170 3.89545553 2.55664822 0.00045206 -0.00126352 0.00087104 -S 1.29970006 0.15560410 2.17846733 -0.00733125 -0.00486645 -0.00287547 -Sc -0.36477365 1.97764200 1.58559755 0.00584858 0.00360606 0.00228714 -4 -Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.82198023 stress="-0.645410809167638 0.11553189180701845 0.02663957464233147 0.11553189180701845 -1.1851709861749595 -0.10270066500398657 0.02663957464233147 -0.10270066500398657 -0.10837472541778836" free_energy=-8.83474441 pbc="T T T" -Li 3.66612622 0.57156621 2.54764605 1.06588045 5.35391530 3.61536322 -S 1.57759281 2.16806102 1.84092761 -0.80564805 5.60718845 2.97403769 -S 3.53103858 2.60422811 2.24534867 -3.05511722 -2.86478593 1.57799922 -Sc 1.86809154 0.37361838 1.49447333 2.79488482 -8.09631781 -8.16740013 -4 -Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.05203099 stress="-0.7251876988317617 -0.09328634187994264 -5.5004622371780906e-05 -0.09328634187994264 -0.13307364651441556 0.00024058039232125088 -5.5004622371780906e-05 0.00024058039232125088 -0.018196748661481906" free_energy=-16.08770326 pbc="T T T" -Li 4.06022834 0.49926523 2.53319471 -0.00077711 0.00562939 -0.00597500 -S 1.27528314 2.16982407 2.47915214 0.00356358 -0.00300198 0.00703619 -S 3.11551453 2.56185215 2.47840921 0.00173482 0.00372718 -0.00376277 -Sc 2.19182318 0.48653228 0.63763957 -0.00452129 -0.00635459 0.00270158 -4 -Lattice="3.73618309 -1.6e-07 -1.6e-07 0.0 3.73618309 -1.6e-07 0.0 0.0 3.73618309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.05203099 stress="-0.7251876988317617 -0.09328634187994264 -5.5004622371780906e-05 -0.09328634187994264 -0.13307364651441556 0.00024058039232125088 -5.5004622371780906e-05 0.00024058039232125088 -0.018196748661481906" free_energy=-16.08770326 pbc="T T T" -Li 4.06022834 0.49926523 2.53319471 -0.00077711 0.00562939 -0.00597500 -S 1.27528314 2.16982407 2.47915214 0.00356358 -0.00300198 0.00703619 -S 3.11551453 2.56185215 2.47840921 0.00173482 0.00372718 -0.00376277 -Sc 2.19182318 0.48653228 0.63763957 -0.00452129 -0.00635459 0.00270158 -4 -Lattice="3.23710717 -1.4e-07 -1.4e-07 0.0 5.5624171 -2.4e-07 0.0 0.0 4.79760655" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69337432 stress="-0.1267847610200255 -0.05987282073938999 -0.012497232595993203 -0.05987282073938999 -0.14833300887347464 0.0030772180707132188 -0.012497232595993203 0.0030772180707132188 0.01607696572000809" free_energy=-18.69341179 pbc="T T T" -Sc 2.96320291 1.56308185 0.37617241 2.76248623 4.64920032 0.59200310 -S 1.29484287 2.78120849 3.83808506 0.13152032 0.31275339 -1.60237808 -S 1.61855358 -0.00000007 -0.00000007 -2.95733641 -4.14580588 0.43134564 -Na 3.23710698 5.00617514 2.39880316 0.06332986 -0.81614782 0.57902934 -4 -Lattice="3.23710717 -1.4e-07 -1.4e-07 0.0 5.5624171 -2.4e-07 0.0 0.0 4.79760655" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.62119218 stress="-0.05862879145814584 9.575460533395895e-05 -0.00015027280193352326 9.575460533395895e-05 -0.008838132947495822 -0.00911691222451272 -0.00015027280193352326 -0.00911691222451272 0.032229676640903836" free_energy=-20.62381803 pbc="T T T" -Sc 3.08251572 1.85988875 0.15173829 0.00541309 -0.00050722 -0.00064982 -S 1.46961626 2.54281236 3.14893124 -0.00098013 0.00080197 -0.00201945 -S 1.46618353 0.05111571 0.48714166 0.00310273 -0.00018445 0.00357567 -Na 3.09539086 4.89664859 2.82524932 -0.00753568 -0.00011030 -0.00090639 -4 -Lattice="3.45767857 -0.0022529 0.00207997 -0.0035168 5.19648552 0.15350287 0.00360484 0.13264069 5.20252062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73823221 stress="2.646041606750676e-05 -1.8385051696292982e-05 7.44896651534013e-06 -1.8385051696292982e-05 2.5404802112064373e-05 -6.1763914611729185e-06 7.44896651534013e-06 -6.1763914611729185e-06 1.5972440034246693e-05" free_energy=-20.73824972 pbc="T T T" -Sc 3.29726713 1.72296370 0.08446045 -0.00045251 -0.00011301 -0.00013066 -S 1.57365486 2.46135441 3.59738946 -0.00096608 -0.00010537 -0.00000803 -S 1.56650211 0.03351723 0.68363179 0.00078426 0.00001624 -0.00020512 -Na 3.29633306 4.69398694 3.06961205 0.00063433 0.00020214 0.00034380 -4 -Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.66565948 stress="-0.8843561297770749 0.09055312770545702 0.005286198656282378 0.09055312770545702 -0.8705449730214913 -0.03017088968372494 0.005286198656282378 -0.03017088968372494 -0.036537004297797326" free_energy=-8.68690435 pbc="T T T" -Li 1.01546855 0.79754042 2.15797220 -4.00456216 1.33677867 0.55509187 -S 2.29845025 2.28357225 1.70895832 -1.65293730 -11.20336933 -5.60056693 -S 2.61709822 0.17516097 1.82599648 3.68742592 9.88475598 -0.79953678 -Sc 0.38121102 2.66847718 2.28726626 1.97007354 -0.01816532 5.84501183 -4 -Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.20316917 stress="-0.13766059044094123 -0.01753891131301671 -0.0001477873768260144 -0.01753891131301671 -0.36417138066130494 0.0003223574125941958 -0.0001477873768260144 0.0003223574125941958 -0.07277228648598191" free_energy=-16.26683554 pbc="T T T" -Li 0.62430205 1.00499997 3.28910940 -0.00236974 -0.00432385 -0.00623171 -S 1.78708403 1.87702448 0.97847952 -0.00150944 0.00195609 -0.00185169 -S 3.27613816 0.13230249 0.97957875 0.00134775 0.00486749 0.00340390 -Sc 0.62470377 2.91042387 2.73302559 0.00253143 -0.00249973 0.00467950 -4 -Lattice="3.81211022 -1.7e-07 -1.7e-07 0.0 3.81211022 -1.7e-07 0.0 0.0 3.81211022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.20316917 stress="-0.13766059044094123 -0.01753891131301671 -0.0001477873768260144 -0.01753891131301671 -0.36417138066130494 0.0003223574125941958 -0.0001477873768260144 0.0003223574125941958 -0.07277228648598191" free_energy=-16.26683554 pbc="T T T" -Li 0.62430205 1.00499997 3.28910940 -0.00236974 -0.00432385 -0.00623171 -S 1.78708403 1.87702448 0.97847952 -0.00150944 0.00195609 -0.00185169 -S 3.27613816 0.13230249 0.97957875 0.00134775 0.00486749 0.00340390 -Sc 0.62470377 2.91042387 2.73302559 0.00253143 -0.00249973 0.00467950 -4 -Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.54785694 stress="-0.8336649888843516 -0.07835504259656215 -0.006595396532951332 -0.07835504259656215 -0.33591937451394377 -0.04311589366190307 -0.006595396532951332 -0.04311589366190307 -0.17862708369012295" free_energy=-12.54796357 pbc="T T T" -Sc 1.28475789 1.60766387 3.71179213 8.03733885 9.00242323 5.26042682 -Li 3.00283289 2.78221159 2.37270466 3.06859471 -3.38485656 -2.18218917 -S 1.33095827 3.26475050 2.32542864 -2.66024686 1.48560949 -8.30427454 -S 3.16770021 0.70393353 3.60393555 -8.44568669 -7.10317616 5.22603688 -4 -Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.7326443 stress="-0.12072221998434994 1.4265718088301293e-05 -5.948683107884232e-05 1.4265718088301293e-05 0.019765921053190295 0.016345968734035845 -5.948683107884232e-05 0.016345968734035845 0.005866826396022768" free_energy=-21.77350397 pbc="T T T" -Sc 1.31646611 1.87062695 4.10367828 -0.00199906 0.00411789 0.00168587 -Li 3.07676170 2.99678769 2.21603515 0.00052226 -0.00557115 -0.00623447 -S 1.31703169 3.37153550 1.23935497 -0.00209163 -0.00194915 0.00337423 -S 3.07598976 0.11960934 4.45479253 0.00356844 0.00340241 0.00117438 -4 -Lattice="3.5196669 -1.5e-07 -1.5e-07 0.0 3.5196669 -1.5e-07 0.0 0.0 6.00655893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.7326443 stress="-0.12072221998434994 1.4265718088301293e-05 -5.948683107884232e-05 1.4265718088301293e-05 0.019765921053190295 0.016345968734035845 -5.948683107884232e-05 0.016345968734035845 0.005866826396022768" free_energy=-21.77350397 pbc="T T T" -Sc 1.31646611 1.87062695 4.10367828 -0.00199906 0.00411789 0.00168587 -Li 3.07676170 2.99678769 2.21603515 0.00052226 -0.00557115 -0.00623447 -S 1.31703169 3.37153550 1.23935497 -0.00209163 -0.00194915 0.00337423 -S 3.07598976 0.11960934 4.45479253 0.00356844 0.00340241 0.00117438 -4 -Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.20898696 stress="-0.12138759312496393 -0.012255749438033493 0.014088678206232382 -0.012255749438033493 -0.19505973323587272 -0.07291015556179561 0.014088678206232382 -0.07291015556179561 -0.039569958933955755" free_energy=-17.23038965 pbc="T T T" -Sc 0.00607755 1.33200421 0.87050428 0.83512941 -6.74827132 -4.79090826 -Li 2.41411037 0.50252192 2.11315806 -0.88938352 -1.52810592 0.92242025 -S 4.25352495 3.08366811 1.80356318 0.17440616 10.01226468 3.21549840 -S 2.12838277 2.55405940 2.55405954 -0.12015205 -1.73588745 0.65298961 -4 -Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.770827 stress="-0.13009591102129758 0.01631086943894569 -0.0003337624785293585 0.01631086943894569 -0.021261269099652064 0.00020793592646087378 -0.0003337624785293585 0.00020793592646087378 -0.041527493252758875" free_energy=-19.81213742 pbc="T T T" -Sc 0.60057075 1.91121185 0.24001638 0.00220882 -0.00028584 0.00324899 -Li 2.67383798 0.39892705 2.36340951 -0.00459241 -0.00160198 -0.00109212 -S 3.81089093 2.75197053 2.37064662 0.00283435 -0.00000433 -0.00787882 -S 1.71679598 2.41014426 2.36721255 -0.00045076 0.00189215 0.00572195 -4 -Lattice="4.25676554 -1.9e-07 -1.9e-07 0.0 4.25676554 -1.9e-07 0.0 0.0 4.25676554" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.770827 stress="-0.13009591102129758 0.01631086943894569 -0.0003337624785293585 0.01631086943894569 -0.021261269099652064 0.00020793592646087378 -0.0003337624785293585 0.00020793592646087378 -0.041527493252758875" free_energy=-19.81213742 pbc="T T T" -Sc 0.60057075 1.91121185 0.24001638 0.00220882 -0.00028584 0.00324899 -Li 2.67383798 0.39892705 2.36340951 -0.00459241 -0.00160198 -0.00109212 -S 3.81089093 2.75197053 2.37064662 0.00283435 -0.00000433 -0.00787882 -S 1.71679598 2.41014426 2.36721255 -0.00045076 0.00189215 0.00572195 -4 -Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.1165255 stress="-0.26144600072921 -0.07629726998448036 0.03795011010686195 -0.07629726998448036 -0.9406864302997074 0.096890955850103 0.03795011010686195 0.096890955850103 -0.13265573938026598" free_energy=-12.13556386 pbc="T T T" -Li 2.61362255 3.33028744 0.74604287 0.87681975 1.74504088 -2.91468515 -S 0.99818279 0.51315433 1.83785747 -4.68273346 -11.72079921 4.07542434 -S 1.40103584 2.09615569 1.55748882 2.21606925 10.98603493 -2.16453575 -Sc 3.68421532 1.75645140 1.97315740 1.58984446 -1.01027660 1.00379657 -4 -Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.24957648 stress="-0.5165231637862632 0.29212236113912465 -0.029961496352400155 0.29212236113912465 -0.3636585824782996 0.06480026631405955 -0.029961496352400155 0.06480026631405955 -0.20357830625885515" free_energy=-14.32478922 pbc="T T T" -Li 3.32602426 3.24185895 3.81434158 -0.00152441 -0.00113942 0.00375839 -S 0.33052961 0.30546158 1.72743535 0.00124218 -0.00055193 -0.00334065 -S 1.71481139 2.66340400 1.76485477 -0.00587135 -0.00369861 -0.00411360 -Sc 3.32569125 1.48532430 2.14542241 0.00615358 0.00538996 0.00369586 -4 -Lattice="4.60526915 -1.7e-07 0.79769284 0.0 3.51290251 -1.5e-07 0.0 0.0 3.33750759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.24957648 stress="-0.5165231637862632 0.29212236113912465 -0.029961496352400155 0.29212236113912465 -0.3636585824782996 0.06480026631405955 -0.029961496352400155 0.06480026631405955 -0.20357830625885515" free_energy=-14.32478922 pbc="T T T" -Li 3.32602426 3.24185895 3.81434158 -0.00152441 -0.00113942 0.00375839 -S 0.33052961 0.30546158 1.72743535 0.00124218 -0.00055193 -0.00334065 -S 1.71481139 2.66340400 1.76485477 -0.00587135 -0.00369861 -0.00411360 -Sc 3.32569125 1.48532430 2.14542241 0.00615358 0.00538996 0.00369586 -4 -Lattice="3.50855568 -1.5e-07 -1.5e-07 0.0 3.50855568 -1.5e-07 0.0 0.0 4.37354411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.97744852 stress="-1.4389894666724126 -0.04055827149540691 -0.021157063877935225 -0.04055827149540691 -0.8397095683110346 -0.12676895197645865 -0.021157063877935225 -0.12676895197645865 -0.29904990099703244" free_energy=-4.98157379 pbc="T T T" -Li 0.03482154 1.36405705 4.18468860 1.34809764 0.16342354 -1.83422081 -S 2.85321077 2.64417757 2.55720484 1.65690401 10.61376320 13.25823464 -S 0.67472076 0.65906170 1.70788405 7.42094096 -7.31060573 -2.41982025 -Sc 2.45598898 1.05256681 1.74941780 -10.42594261 -3.46658101 -9.00419357 -16 -Lattice="6.7944545 1.17157696 1.4419449 0.0 6.89472295 1.4419449 0.0 0.0 7.04389165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.34134922 stress="-0.06251390401015144 0.017915729406703874 0.01606106534443821 0.017915729406703874 -0.061944259610057596 0.02447166213199558 0.01606106534443821 0.02447166213199558 0.000170113560803246" free_energy=-74.43993806 pbc="T T T" -Sc 3.26411478 7.10762831 3.42533092 2.46472282 3.10278814 -1.30743562 -Sc 2.26481814 0.96508587 4.70974714 0.07694363 -0.14957259 0.69493988 -Sc 5.09584087 4.90060442 4.27055706 -1.54804622 1.79349082 -0.24378852 -Sc 0.00000000 2.87280125 4.70974715 -0.16284672 0.55539023 -1.38803795 -S 5.66204539 4.99823583 8.49965597 -0.31473506 -0.06136060 0.50104967 -S 3.96343177 7.00358262 8.03282703 -1.28792329 2.20376570 -0.73748934 -S 6.22824998 6.24498776 6.51217828 0.54830089 0.95161707 -1.91420231 -S 1.13240911 2.49350379 6.59088213 2.72167927 -1.77630189 -0.72906492 -S 2.83102273 3.93551855 7.77868353 -0.19312536 0.12473724 -0.10335677 -S 1.13240911 0.76982305 2.12145914 -0.88864382 -0.34095200 2.81699745 -S 6.22824998 3.37218651 2.97641309 -1.16908331 -0.28293522 -0.18423192 -S 2.83102273 5.08463906 2.73608895 -0.41407381 -4.35644607 0.67466855 -Li 4.52963636 1.93017183 4.13657564 1.56213719 0.15070703 0.20733207 -Li 1.13240911 6.51542556 8.01900769 0.25237498 -0.69443027 1.23506377 -Li 2.26481814 4.98700764 5.55088167 -0.37758740 -0.59301947 0.00149858 -Li 5.66204539 2.12543464 7.31185458 -1.27009377 -0.62747811 0.47605739 -16 -Lattice="6.7944545 1.17157696 1.4419449 0.0 6.89472295 1.4419449 0.0 0.0 7.04389165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.34134922 stress="-0.06251390401015144 0.017915729406703874 0.01606106534443821 0.017915729406703874 -0.061944259610057596 0.02447166213199558 0.01606106534443821 0.02447166213199558 0.000170113560803246" free_energy=-74.43993806 pbc="T T T" -Sc 3.26411478 7.10762831 3.42533092 2.46472282 3.10278814 -1.30743562 -Sc 2.26481814 0.96508587 4.70974714 0.07694363 -0.14957259 0.69493988 -Sc 5.09584087 4.90060442 4.27055706 -1.54804622 1.79349082 -0.24378852 -Sc 0.00000000 2.87280125 4.70974715 -0.16284672 0.55539023 -1.38803795 -S 5.66204539 4.99823583 8.49965597 -0.31473506 -0.06136060 0.50104967 -S 3.96343177 7.00358262 8.03282703 -1.28792329 2.20376570 -0.73748934 -S 6.22824998 6.24498776 6.51217828 0.54830089 0.95161707 -1.91420231 -S 1.13240911 2.49350379 6.59088213 2.72167927 -1.77630189 -0.72906492 -S 2.83102273 3.93551855 7.77868353 -0.19312536 0.12473724 -0.10335677 -S 1.13240911 0.76982305 2.12145914 -0.88864382 -0.34095200 2.81699745 -S 6.22824998 3.37218651 2.97641309 -1.16908331 -0.28293522 -0.18423192 -S 2.83102273 5.08463906 2.73608895 -0.41407381 -4.35644607 0.67466855 -Li 4.52963636 1.93017183 4.13657564 1.56213719 0.15070703 0.20733207 -Li 1.13240911 6.51542556 8.01900769 0.25237498 -0.69443027 1.23506377 -Li 2.26481814 4.98700764 5.55088167 -0.37758740 -0.59301947 0.00149858 -Li 5.66204539 2.12543464 7.31185458 -1.27009377 -0.62747811 0.47605739 -16 -Lattice="6.89313871 -3e-07 -3e-07 0.0 6.89313871 -3e-07 0.0 0.0 6.89313871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.11121094 stress="-0.03944206955063815 0.013715423440037254 0.00531702415289669 0.013715423440037254 -0.06063308223876936 -0.003133758934450681 0.00531702415289669 -0.003133758934450681 -0.05447202097882466" free_energy=-70.24100366 pbc="T T T" -Sc 6.66481548 4.35787667 5.52860758 0.69675870 1.43660679 -0.62342175 -Sc 4.02099756 4.02099738 -0.00000035 2.47847269 2.66746191 -1.35510284 -Sc 4.59542583 6.31871031 4.59542535 -1.22976415 1.56101032 -1.05585481 -Sc 1.72328468 2.29771281 6.31871033 -2.01472812 -0.96823516 3.53572209 -S 0.00000000 6.31871051 3.44656908 -0.87672859 -2.15000870 1.05035495 -S 4.59542583 1.14885627 2.87214090 0.59716427 0.21102208 0.64155265 -S 0.00000000 0.57442820 1.14885645 -0.11062328 1.22810453 -1.48482935 -S 1.72328468 1.72328460 2.29771273 -0.98817871 -0.12687058 -0.79473517 -S 2.29771288 0.57442810 5.16985391 2.69443275 -2.10721909 -0.08497243 -S 1.72328468 4.59542575 -0.00000028 -1.92534707 2.49683566 -2.04214292 -S 2.29771288 6.31871041 2.87214078 0.51609739 -1.54456445 -0.01781137 -S 2.87214115 3.44656923 1.72328440 0.08238670 -1.03115536 4.14075650 -Li 6.31871051 3.44656908 1.14885605 1.09514954 -0.94991939 0.98216234 -Li 5.16985403 4.02099733 3.44656896 -0.45530535 -0.98570396 -1.07093373 -Li 2.87214115 4.02099743 4.59542553 -0.77701833 0.23590008 -1.40503233 -Li 4.59542583 1.72328448 5.74428196 0.21723153 0.02673533 -0.41571181 -16 -Lattice="7.55350462 -0.22613455 -0.09311459 -0.24106715 7.20301714 -0.22417606 -0.09442508 -0.23770994 7.12509547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.16989958 stress="0.0002524759410095619 0.001155376564586056 0.0012970741820975647 0.001155376564586056 -0.0019084828540771078 -8.380057994664754e-05 0.0012970741820975647 -8.380057994664754e-05 0.0022123486973802684" free_energy=-86.33668532 pbc="T T T" -Sc 6.80653192 4.42964369 5.51735278 0.03304372 0.29236746 0.23801744 -Sc 3.97118767 5.00502039 0.14871290 -0.26528875 0.64489383 -0.17899342 -Sc 4.50227607 6.64608187 3.82404915 -0.09049933 -0.04277172 0.02515482 -Sc 1.90223562 1.84444327 7.10372861 0.23435791 -0.15740063 0.39070304 -S -0.83868399 5.68836787 3.51682426 -0.04042371 -0.07091838 -0.13118803 -S 5.55824419 1.54982090 3.42410593 0.46808160 0.14254068 0.38588871 -S -0.10577882 0.89296542 0.64012739 -0.15853293 -0.06741201 -0.47994390 -S 1.14033763 1.60151071 2.17808820 -0.09735766 -0.24028732 0.01401279 -S 3.10640086 0.32425235 5.67995551 0.46130963 -0.37844835 0.49143858 -S 1.65518275 4.45176655 -0.71756114 -0.28347219 -0.16751113 -0.34171292 -S 2.68857910 5.58497085 2.42403452 0.08061696 0.57620849 -0.13901885 -S 3.49420625 3.53029637 1.94897290 0.20773469 -0.53400413 -0.48134845 -Li 7.01364160 2.92617463 1.29303489 -0.14799480 -0.18525858 0.26447500 -Li 5.34857544 3.69281222 3.18327234 -0.26536418 0.05089395 0.00858339 -Li 2.61936094 3.91056755 4.28381044 -0.08860734 -0.01894138 -0.19134109 -Li 4.92119614 1.85311795 5.69205954 -0.04760361 0.15604921 0.12527290 -16 -Lattice="7.55350462 -0.22613455 -0.09311459 -0.24106715 7.20301714 -0.22417606 -0.09442508 -0.23770994 7.12509547" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.16989958 stress="0.0002524759410095619 0.001155376564586056 0.0012970741820975647 0.001155376564586056 -0.0019084828540771078 -8.380057994664754e-05 0.0012970741820975647 -8.380057994664754e-05 0.0022123486973802684" free_energy=-86.33668532 pbc="T T T" -Sc 6.80653192 4.42964369 5.51735278 0.03304372 0.29236746 0.23801744 -Sc 3.97118767 5.00502039 0.14871290 -0.26528875 0.64489383 -0.17899342 -Sc 4.50227607 6.64608187 3.82404915 -0.09049933 -0.04277172 0.02515482 -Sc 1.90223562 1.84444327 7.10372861 0.23435791 -0.15740063 0.39070304 -S -0.83868399 5.68836787 3.51682426 -0.04042371 -0.07091838 -0.13118803 -S 5.55824419 1.54982090 3.42410593 0.46808160 0.14254068 0.38588871 -S -0.10577882 0.89296542 0.64012739 -0.15853293 -0.06741201 -0.47994390 -S 1.14033763 1.60151071 2.17808820 -0.09735766 -0.24028732 0.01401279 -S 3.10640086 0.32425235 5.67995551 0.46130963 -0.37844835 0.49143858 -S 1.65518275 4.45176655 -0.71756114 -0.28347219 -0.16751113 -0.34171292 -S 2.68857910 5.58497085 2.42403452 0.08061696 0.57620849 -0.13901885 -S 3.49420625 3.53029637 1.94897290 0.20773469 -0.53400413 -0.48134845 -Li 7.01364160 2.92617463 1.29303489 -0.14799480 -0.18525858 0.26447500 -Li 5.34857544 3.69281222 3.18327234 -0.26536418 0.05089395 0.00858339 -Li 2.61936094 3.91056755 4.28381044 -0.08860734 -0.01894138 -0.19134109 -Li 4.92119614 1.85311795 5.69205954 -0.04760361 0.15604921 0.12527290 -16 -Lattice="7.05104876 -3.1e-07 -3.1e-07 0.0 7.05104876 -3.1e-07 0.0 0.0 7.05104876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.93804913 stress="-0.027227739940567732 0.024002170148256355 -0.007141848852023893 0.024002170148256355 -0.03936791027352882 0.0021558164718914366 -0.007141848852023893 0.0021558164718914366 -0.057609929050089416" free_energy=-75.03908032 pbc="T T T" -Sc 0.83260222 4.52036436 3.72263501 1.85154092 0.74099438 -3.98964695 -Sc 0.00000000 0.00000000 2.35034956 1.56788959 -0.78927454 0.63853283 -Sc 5.87587394 2.93793675 5.28828618 1.10393708 -0.19801935 0.51760641 -Sc 5.28828657 0.58758714 -0.00000026 -3.96301032 1.10447048 2.71588893 -S 4.11311175 2.93793683 -0.00000031 1.23705758 0.63709585 0.01251174 -S 3.52552438 5.87587379 -0.00000041 1.12419289 0.42311096 0.11360147 -S 1.76276219 3.52552430 1.76276196 -1.56364766 -1.24507234 0.40926885 -S 3.52552438 5.28828641 2.93793662 -0.04754075 0.54776716 1.74333840 -S 2.35034956 -0.00000010 4.11311165 -1.22505473 -1.44687272 -1.99920322 -S 4.11311175 1.17517464 5.28828634 -0.67853059 1.67367087 -3.19356060 -S 0.00000000 6.46346139 -0.00000028 3.89524352 -0.42525068 1.33302167 -S 0.58758737 4.70069917 5.87587371 -0.74675396 -2.72738840 2.02951403 -Li 6.46346139 2.35034928 1.76276180 0.07529362 1.93928293 -0.25339282 -Li 4.11311175 0.58758719 2.35034936 -1.09890831 -0.04398872 0.66525969 -Li 3.52552438 3.52552422 4.70069889 -1.30627494 0.24988029 -0.15103938 -Li 5.28828657 5.87587371 5.28828608 -0.22543394 -0.44040617 -0.59170107 -16 -Lattice="7.05104876 -3.1e-07 -3.1e-07 0.0 7.05104876 -3.1e-07 0.0 0.0 7.05104876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.93804913 stress="-0.027227739940567732 0.024002170148256355 -0.007141848852023893 0.024002170148256355 -0.03936791027352882 0.0021558164718914366 -0.007141848852023893 0.0021558164718914366 -0.057609929050089416" free_energy=-75.03908032 pbc="T T T" -Sc 0.83260222 4.52036436 3.72263501 1.85154092 0.74099438 -3.98964695 -Sc 0.00000000 0.00000000 2.35034956 1.56788959 -0.78927454 0.63853283 -Sc 5.87587394 2.93793675 5.28828618 1.10393708 -0.19801935 0.51760641 -Sc 5.28828657 0.58758714 -0.00000026 -3.96301032 1.10447048 2.71588893 -S 4.11311175 2.93793683 -0.00000031 1.23705758 0.63709585 0.01251174 -S 3.52552438 5.87587379 -0.00000041 1.12419289 0.42311096 0.11360147 -S 1.76276219 3.52552430 1.76276196 -1.56364766 -1.24507234 0.40926885 -S 3.52552438 5.28828641 2.93793662 -0.04754075 0.54776716 1.74333840 -S 2.35034956 -0.00000010 4.11311165 -1.22505473 -1.44687272 -1.99920322 -S 4.11311175 1.17517464 5.28828634 -0.67853059 1.67367087 -3.19356060 -S 0.00000000 6.46346139 -0.00000028 3.89524352 -0.42525068 1.33302167 -S 0.58758737 4.70069917 5.87587371 -0.74675396 -2.72738840 2.02951403 -Li 6.46346139 2.35034928 1.76276180 0.07529362 1.93928293 -0.25339282 -Li 4.11311175 0.58758719 2.35034936 -1.09890831 -0.04398872 0.66525969 -Li 3.52552438 3.52552422 4.70069889 -1.30627494 0.24988029 -0.15103938 -Li 5.28828657 5.87587371 5.28828608 -0.22543394 -0.44040617 -0.59170107 +Lattice="5.01338816 -2.2e-07 -2.2e-07 0.0 7.42643777 -3.2e-07 0.0 0.0 4.30409826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.181425094604492 pbc="T T T" +Li 1.90180955 3.73845495 0.11802885 -0.29737696 -0.34455308 -0.85364270 +Li 2.27111923 6.29607480 2.52786730 -4.39216089 -3.15180707 7.59682703 +Li 4.67453752 0.09761609 2.10349895 6.90995169 7.41898966 -1.00892258 +S 4.51204934 3.71321906 2.15204950 2.75366259 -1.76395786 0.88603175 +S 2.00535526 1.48528761 1.72163945 -7.99879742 5.53142738 -3.28227854 +S 2.00535526 3.71321895 2.15204940 0.75718898 -1.18662035 1.17700231 +S 0.50133882 2.22793138 2.58245910 0.41963136 -3.50523162 2.28052258 +S 3.50937171 2.22793147 2.58245922 0.82174647 -2.76815605 3.60092449 +S 1.00267763 5.19850647 1.72163960 2.77519321 1.24386096 -5.05452013 +Sc 3.50937171 5.19850658 1.72163970 -40.41825485 -23.86843681 -39.01418304 +Sc 3.00803290 0.00000017 1.72163943 4.22669125 -3.62204647 -6.69257069 +Sc 4.51204934 5.94115039 2.58245941 34.44252396 26.01652908 40.36481476 12 -Lattice="2.68037384 -1.9e-07 -1.38753822 0.0 5.7303494 -2.5e-07 0.0 0.0 9.53483596" Properties=species:S:1:pos:R:3:forces:R:3 energy=71.66250825 stress="-1.7205737893451103 -0.030146968057667967 0.24710173842277056 -0.030146968057667967 -1.8822753578654643 -0.15881778413602476 0.24710173842277056 -0.15881778413602476 -1.3119071038687824" free_energy=71.59999956 pbc="T T T" -Li 2.57280443 5.44669056 6.38259097 1.70701165 1.70564766 4.94354203 -Li 0.76367134 3.41649305 5.02511542 -1.00979348 -2.20109146 3.99614652 -Li 1.32253111 0.60234799 3.84153137 -7.41898380 4.28999436 -7.19525845 -S 1.87626169 1.71910497 5.73869483 4.14679120 -16.89666914 15.42639454 -S 0.26803738 5.15731450 5.85965559 48.67717580 3.08293328 8.16252378 -S 0.00000000 4.58427952 3.81393457 -8.43858750 6.16890255 -19.91869043 -S 0.00000000 2.29213976 3.81393447 1.31408083 -5.24376154 -34.97736332 -S 0.26803738 1.14606992 5.85965548 14.24821794 -11.98173162 7.53887757 -S 1.87626169 4.01124473 3.83172773 -6.16238159 -26.46469643 -29.42249982 -Sc 2.14429907 3.43820977 5.87744871 10.48637889 20.83478650 14.96237467 -Sc 1.87626169 2.29213991 3.83172761 -20.84709970 -4.93333663 6.59917527 -Sc 1.60822430 5.15731458 4.64645751 -36.70281024 31.63902247 29.88477765 +Lattice="5.01338816 -2.2e-07 -2.2e-07 0.0 7.42643777 -3.2e-07 0.0 0.0 4.30409826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.54012680053711 pbc="T T T" +Li 1.81479813 3.86329902 0.77494679 -0.72387570 -0.37586677 0.26230103 +Li 1.83521030 6.61910444 3.08382866 -0.57376027 -0.02106898 -0.03557915 +Li 5.11173374 0.34630890 1.43370488 0.48427081 1.30557370 -0.50392121 +S 4.08290191 3.43295594 1.85475058 0.36112294 0.09440380 -0.16791254 +S 1.32569379 1.96597579 1.14203487 0.33673030 -0.60716164 -0.44181550 +S 2.52963630 4.31806819 3.04506275 -0.51995599 -0.21189314 0.15158820 +S 1.26436882 1.52860279 3.26158554 0.83183229 -0.33065367 0.53989357 +S 3.88794163 0.57012263 3.16076317 -1.14695537 0.04843056 0.32197088 +S 0.87990226 5.86804210 0.95672160 -0.40776229 -0.33129632 -0.13550603 +Sc 3.38158742 5.61235813 0.89998862 1.07025731 -8.50492573 0.36701870 +Sc 2.78540242 0.01878238 0.92200827 -3.47125506 10.67751980 0.52419317 +Sc 4.51389166 5.69427770 3.15203408 3.75935173 -1.74306166 -0.88223100 +4 +Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.875593185424805 pbc="T T T" +Li 3.13771299 -0.22050801 1.77916647 2.61282372 6.06146765 3.08835220 +S 3.03061504 2.56937944 1.19171333 4.94325876 -2.29956985 -6.03683376 +S 1.54275040 2.28391008 1.78577852 -9.18242359 -8.36555672 6.33864927 +Sc 1.15235787 -0.22177132 1.17516976 1.62634337 4.60366011 -3.39016771 +4 +Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61423110961914 pbc="T T T" +Li 3.13044138 -0.00816279 2.20976703 1.47083104 0.01009875 0.02207508 +S 3.09726611 2.21551006 0.75191881 0.67955750 -0.00540797 -0.01827687 +S 1.20284985 2.20901795 2.22261403 -1.44720030 0.00842626 -0.00825363 +Sc 1.43287896 -0.00535507 0.74752824 -0.70318919 -0.01311705 0.00445473 +4 +Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61423110961914 pbc="T T T" +Li 3.13044138 -0.00816279 2.20976703 1.47083104 0.01009875 0.02207508 +S 3.09726611 2.21551006 0.75191881 0.67955750 -0.00540797 -0.01827687 +S 1.20284985 2.20901795 2.22261403 -1.44720030 0.00842626 -0.00825363 +Sc 1.43287896 -0.00535507 0.74752824 -0.70318919 -0.01311705 0.00445473 +4 +Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.742115020751953 pbc="T T T" +Sc 1.16853113 0.10532026 1.07197724 0.64196634 0.08882147 -0.13029042 +Li 1.63652692 2.96001077 3.44187846 -2.00414681 -1.14625752 -1.01235271 +S 0.27407252 4.86489860 3.48969128 0.31117904 -0.23242402 2.54601192 +S 2.37602741 0.85237428 3.19638640 1.05100214 1.28986025 -1.40336895 +4 +Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.54802703857422 pbc="T T T" +Sc 1.26450920 -0.07882608 1.11230479 -0.72052753 -0.13039869 -0.11140147 +Li 1.02422616 2.28161244 3.67584252 0.01664666 0.09952256 0.03234635 +S 0.26561959 5.11765993 4.14690568 0.40414947 -0.13690931 0.11380866 +S 2.90080303 1.46215767 2.26488033 0.29973161 0.16778532 -0.03475350 +4 +Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.54802703857422 pbc="T T T" +Sc 1.26450920 -0.07882608 1.11230479 -0.72052753 -0.13039869 -0.11140147 +Li 1.02422616 2.28161244 3.67584252 0.01664666 0.09952256 0.03234635 +S 0.26561959 5.11765993 4.14690568 0.40414947 -0.13690931 0.11380866 +S 2.90080303 1.46215767 2.26488033 0.29973161 0.16778532 -0.03475350 +4 +Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.688852310180664 pbc="T T T" +Li 2.02097933 2.59958022 1.54275517 1.37286925 -1.75034678 -3.08896065 +S 0.49405378 3.50771187 1.77035172 -1.92352164 0.53065848 -1.35666299 +S 0.21604493 1.60104724 1.59334109 0.84221458 -0.58188260 -3.90395975 +Sc 2.04257018 0.78618577 2.27495845 -0.29156229 1.80156994 8.34958458 +4 +Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.271608352661133 pbc="T T T" +Li 2.04492111 2.62617696 0.81043871 -0.00590705 0.16103584 -0.62312889 +S 0.32384835 3.59157134 1.61739007 0.06475733 -0.08927969 -0.28588545 +S 0.36094697 1.62622420 1.61847144 -0.06129417 -0.09505153 -0.27910674 +Sc 2.04393183 0.65055259 3.13510621 0.00244388 0.02329510 1.18812072 +4 +Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.271608352661133 pbc="T T T" +Li 2.04492111 2.62617696 0.81043871 -0.00590705 0.16103584 -0.62312889 +S 0.32384835 3.59157134 1.61739007 0.06475733 -0.08927969 -0.28588545 +S 0.36094697 1.62622420 1.61847144 -0.06129417 -0.09505153 -0.27910674 +Sc 2.04393183 0.65055259 3.13510621 0.00244388 0.02329510 1.18812072 +4 +Lattice="3.92686247 -0.0546813 0.21116546 0.0 2.921759 1.1591306 0.0 0.0 4.52886492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.26724910736084 pbc="T T T" +Li 2.71905618 0.30540626 2.33936147 2.12263608 2.01864767 -0.47013116 +S 0.54653235 2.57621518 2.03508706 -34.97065353 -5.97333908 -4.35533762 +S 1.95830428 2.71324798 1.75438854 32.32991028 1.90185022 -9.49180508 +Sc 0.78537249 0.01093626 2.75955204 0.51810896 2.05284166 14.31727409 +4 +Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.018407821655273 pbc="T T T" +Li 1.96015506 3.04608988 2.96142097 -2.43041110 -1.51146841 5.64702654 +S 3.42066359 2.45834289 1.73068244 1.87847102 3.44023561 -1.73782873 +S 2.81477715 0.61175282 2.20286738 4.75062370 -1.21524954 2.53193426 +Sc 1.50335180 1.87918980 1.50335196 -4.19868422 -0.71352029 -6.44113302 +4 +Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.21880531311035 pbc="T T T" +Li 1.48515877 2.93765956 3.03936742 0.00007274 0.00882724 -0.00461884 +S 3.90235375 2.93878967 1.15922827 -1.07088006 -0.00100210 0.00879732 +S 2.82637321 1.05934894 3.03940525 1.06945086 -0.00385334 -0.00378753 +Sc 1.48506188 1.05957721 1.16032180 0.00135685 -0.00397195 -0.00039096 +4 +Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.21880531311035 pbc="T T T" +Li 1.48515877 2.93765956 3.03936742 0.00007274 0.00882724 -0.00461884 +S 3.90235375 2.93878967 1.15922827 -1.07088006 -0.00100210 0.00879732 +S 2.82637321 1.05934894 3.03940525 1.06945086 -0.00385334 -0.00378753 +Sc 1.48506188 1.05957721 1.16032180 0.00135685 -0.00397195 -0.00039096 +4 +Lattice="3.66801702 -1.6e-07 -1.6e-07 0.0 3.66801702 -1.6e-07 0.0 0.0 3.66801702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.90446662902832 pbc="T T T" +Li 2.65147650 3.58481667 2.50136124 0.37451667 5.64771605 3.66901755 +S 0.58846716 0.67647420 1.75389368 -1.26466608 -17.36471558 -4.50396061 +S 3.40473032 2.08937952 1.59615670 -11.15473557 3.11679792 -9.31240845 +Sc 1.46720681 2.20081026 2.20081038 12.04488468 8.60020256 10.14735222 +4 +Lattice="2.90607739 -1.3e-07 -1.3e-07 0.0 3.89893072 -1.7e-07 0.0 0.0 4.86499116" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.755908966064453 pbc="T T T" +Li 2.79249873 3.09713842 4.18141411 -1.46243739 -0.11788452 1.47962546 +S 1.19866919 1.29862928 2.51179196 -0.10251039 9.91823483 8.73874092 +S 0.77140642 3.06064530 2.49328095 9.84769630 -10.32724380 4.64334631 +Sc 2.61546965 0.38989319 1.94599657 -8.28274918 0.52689379 -14.86171055 +16 +Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.8604507446289 pbc="T T T" +Sc 0.69089638 4.35879006 3.14594732 -0.63258737 1.94598567 -2.84009290 +Sc 1.51875387 1.77410722 4.34769718 0.11315155 -5.05200911 -2.66083574 +Sc 0.00000000 3.64619873 0.31690805 -1.61184931 -0.28655592 -2.61800504 +Sc 2.02500514 1.96034309 7.27836489 4.16842842 -0.36253679 2.66502857 +S 3.03750775 4.35848084 8.76581849 -0.55037302 -0.24293868 -1.39026415 +S 3.54375902 2.11391755 9.66523735 -0.81133175 0.90713477 -1.69115067 +S 4.55626162 2.48638932 11.88661927 0.04165120 -0.35658273 0.65563267 +S 4.05001035 5.13608578 11.93240076 0.20020461 0.63881230 1.93825710 +S 1.51875387 2.58437362 1.68815604 0.32297590 -1.50962269 1.36454880 +S 1.01250260 3.61353732 5.23304313 0.04091376 5.76926947 3.79749441 +S 0.50625127 3.02216820 8.63708206 -0.99849612 0.38902628 2.04625511 +S 0.00000000 2.02566598 6.54597870 -3.70284247 -1.71777463 -1.16756642 +Li 4.05001035 1.48988705 4.33558558 0.33380681 0.05243693 0.31166792 +Li 1.01250260 1.18273817 10.48170141 1.09548330 0.56541103 -0.56637567 +Li 4.55626162 1.67612292 7.26625328 1.56029141 -0.36245564 0.79605532 +Li 3.54375902 4.13958348 3.47137870 0.43057287 -0.37760049 -0.64064991 +16 +Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.8604507446289 pbc="T T T" +Sc 0.69089638 4.35879006 3.14594732 -0.63258737 1.94598567 -2.84009290 +Sc 1.51875387 1.77410722 4.34769718 0.11315155 -5.05200911 -2.66083574 +Sc 0.00000000 3.64619873 0.31690805 -1.61184931 -0.28655592 -2.61800504 +Sc 2.02500514 1.96034309 7.27836489 4.16842842 -0.36253679 2.66502857 +S 3.03750775 4.35848084 8.76581849 -0.55037302 -0.24293868 -1.39026415 +S 3.54375902 2.11391755 9.66523735 -0.81133175 0.90713477 -1.69115067 +S 4.55626162 2.48638932 11.88661927 0.04165120 -0.35658273 0.65563267 +S 4.05001035 5.13608578 11.93240076 0.20020461 0.63881230 1.93825710 +S 1.51875387 2.58437362 1.68815604 0.32297590 -1.50962269 1.36454880 +S 1.01250260 3.61353732 5.23304313 0.04091376 5.76926947 3.79749441 +S 0.50625127 3.02216820 8.63708206 -0.99849612 0.38902628 2.04625511 +S 0.00000000 2.02566598 6.54597870 -3.70284247 -1.71777463 -1.16756642 +Li 4.05001035 1.48988705 4.33558558 0.33380681 0.05243693 0.31166792 +Li 1.01250260 1.18273817 10.48170141 1.09548330 0.56541103 -0.56637567 +Li 4.55626162 1.67612292 7.26625328 1.56029141 -0.36245564 0.79605532 +Li 3.54375902 4.13958348 3.47137870 0.43057287 -0.37760049 -0.64064991 +16 +Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.8604507446289 pbc="T T T" +Sc 0.69089638 4.35879006 3.14594732 -0.63258737 1.94598567 -2.84009290 +Sc 1.51875387 1.77410722 4.34769718 0.11315155 -5.05200911 -2.66083574 +Sc 0.00000000 3.64619873 0.31690805 -1.61184931 -0.28655592 -2.61800504 +Sc 2.02500514 1.96034309 7.27836489 4.16842842 -0.36253679 2.66502857 +S 3.03750775 4.35848084 8.76581849 -0.55037302 -0.24293868 -1.39026415 +S 3.54375902 2.11391755 9.66523735 -0.81133175 0.90713477 -1.69115067 +S 4.55626162 2.48638932 11.88661927 0.04165120 -0.35658273 0.65563267 +S 4.05001035 5.13608578 11.93240076 0.20020461 0.63881230 1.93825710 +S 1.51875387 2.58437362 1.68815604 0.32297590 -1.50962269 1.36454880 +S 1.01250260 3.61353732 5.23304313 0.04091376 5.76926947 3.79749441 +S 0.50625127 3.02216820 8.63708206 -0.99849612 0.38902628 2.04625511 +S 0.00000000 2.02566598 6.54597870 -3.70284247 -1.71777463 -1.16756642 +Li 4.05001035 1.48988705 4.33558558 0.33380681 0.05243693 0.31166792 +Li 1.01250260 1.18273817 10.48170141 1.09548330 0.56541103 -0.56637567 +Li 4.55626162 1.67612292 7.26625328 1.56029141 -0.36245564 0.79605532 +Li 3.54375902 4.13958348 3.47137870 0.43057287 -0.37760049 -0.64064991 +16 +Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.90239715576172 pbc="T T T" +Sc 1.09809930 1.27045695 2.96390568 0.73195010 -1.14926744 -1.75156879 +Sc 4.94938163 1.38102671 -2.64587839 -0.86041802 1.23878908 0.32861298 +Sc 0.89988758 2.29474312 5.71168680 -0.71401244 -0.02246819 0.48426616 +Sc 0.00000000 7.06518082 -2.52973214 0.69762492 -28.39041519 50.77693939 +S 1.79977511 3.30490794 -0.70454530 -0.98032844 -0.40835693 0.26638055 +S 4.94938163 -2.47270827 -4.41299209 0.34468529 -0.11522022 -0.21014696 +S 2.69966269 -2.75010812 6.00588629 -0.21717939 -1.30619037 -0.45968720 +S 1.79977511 -1.19111625 -0.76453527 0.71524358 0.37705529 0.19589135 +S 4.04949404 -0.27142719 -1.58714372 -0.51130992 -1.38522851 -0.50389445 +S 1.79977511 3.30490794 1.41484100 0.28423935 -0.06087548 1.12715590 +S 3.59955028 -2.38223249 2.00323992 1.48023212 0.53491354 -0.18262655 +S 4.94938163 0.73873757 0.47416944 -3.22078657 -6.16868305 -6.49881172 +Li 3.14960646 2.57214302 -4.70719155 0.88048911 1.10110998 -0.04579442 +Li 0.00000000 0.00000000 0.00000000 1.47090387 35.24578094 -42.84956360 +Li 1.79977511 -1.83340539 3.76843679 1.45827842 -0.76511365 -0.42486653 +Li 4.49943781 -2.65664602 -0.29228260 -1.55961215 1.27417254 -0.25229174 +16 +Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.90239715576172 pbc="T T T" +Sc 1.09809930 1.27045695 2.96390568 0.73195010 -1.14926744 -1.75156879 +Sc 4.94938163 1.38102671 -2.64587839 -0.86041802 1.23878908 0.32861298 +Sc 0.89988758 2.29474312 5.71168680 -0.71401244 -0.02246819 0.48426616 +Sc 0.00000000 7.06518082 -2.52973214 0.69762492 -28.39041519 50.77693939 +S 1.79977511 3.30490794 -0.70454530 -0.98032844 -0.40835693 0.26638055 +S 4.94938163 -2.47270827 -4.41299209 0.34468529 -0.11522022 -0.21014696 +S 2.69966269 -2.75010812 6.00588629 -0.21717939 -1.30619037 -0.45968720 +S 1.79977511 -1.19111625 -0.76453527 0.71524358 0.37705529 0.19589135 +S 4.04949404 -0.27142719 -1.58714372 -0.51130992 -1.38522851 -0.50389445 +S 1.79977511 3.30490794 1.41484100 0.28423935 -0.06087548 1.12715590 +S 3.59955028 -2.38223249 2.00323992 1.48023212 0.53491354 -0.18262655 +S 4.94938163 0.73873757 0.47416944 -3.22078657 -6.16868305 -6.49881172 +Li 3.14960646 2.57214302 -4.70719155 0.88048911 1.10110998 -0.04579442 +Li 0.00000000 0.00000000 0.00000000 1.47090387 35.24578094 -42.84956360 +Li 1.79977511 -1.83340539 3.76843679 1.45827842 -0.76511365 -0.42486653 +Li 4.49943781 -2.65664602 -0.29228260 -1.55961215 1.27417254 -0.25229174 +16 +Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.90239715576172 pbc="T T T" +Sc 1.09809930 1.27045695 2.96390568 0.73195010 -1.14926744 -1.75156879 +Sc 4.94938163 1.38102671 -2.64587839 -0.86041802 1.23878908 0.32861298 +Sc 0.89988758 2.29474312 5.71168680 -0.71401244 -0.02246819 0.48426616 +Sc 0.00000000 7.06518082 -2.52973214 0.69762492 -28.39041519 50.77693939 +S 1.79977511 3.30490794 -0.70454530 -0.98032844 -0.40835693 0.26638055 +S 4.94938163 -2.47270827 -4.41299209 0.34468529 -0.11522022 -0.21014696 +S 2.69966269 -2.75010812 6.00588629 -0.21717939 -1.30619037 -0.45968720 +S 1.79977511 -1.19111625 -0.76453527 0.71524358 0.37705529 0.19589135 +S 4.04949404 -0.27142719 -1.58714372 -0.51130992 -1.38522851 -0.50389445 +S 1.79977511 3.30490794 1.41484100 0.28423935 -0.06087548 1.12715590 +S 3.59955028 -2.38223249 2.00323992 1.48023212 0.53491354 -0.18262655 +S 4.94938163 0.73873757 0.47416944 -3.22078657 -6.16868305 -6.49881172 +Li 3.14960646 2.57214302 -4.70719155 0.88048911 1.10110998 -0.04579442 +Li 0.00000000 0.00000000 0.00000000 1.47090387 35.24578094 -42.84956360 +Li 1.79977511 -1.83340539 3.76843679 1.45827842 -0.76511365 -0.42486653 +Li 4.49943781 -2.65664602 -0.29228260 -1.55961215 1.27417254 -0.25229174 +4 +Lattice="3.2750854 -1.89087169 -1.7e-07 0.0 3.78174301 -1.7e-07 0.0 0.0 5.58439344" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.978267669677734 pbc="T T T" +Sc 2.16623171 0.28209228 2.36563907 -5.12378216 -16.22110367 -20.10984039 +Li 1.47395320 2.27433780 3.40117667 -4.15401077 2.39788294 2.10150886 +S 0.43225602 0.41654537 3.23044211 34.05412674 52.06474304 -2.01186371 +S 2.94757686 1.32361023 3.35063650 -24.77634048 -38.24152374 20.02019882 +4 +Lattice="3.9906123 1.06367262 1.52750781 0.0 4.12993777 1.52750781 0.0 0.0 4.40336986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.93305206298828 pbc="T T T" +Sc 3.23035061 0.86774831 5.11959408 -0.12908144 -1.52307773 -3.32732511 +Li 1.76615242 0.58809992 2.56245309 -1.62432027 -0.41614416 0.94218308 +S 3.53810352 1.92989768 2.69528093 -0.38136345 1.55577564 3.11029363 +S 1.19718369 3.21005822 1.96784480 2.13476491 0.38344616 -0.72515112 +4 +Lattice="3.9906123 1.06367262 1.52750781 0.0 4.12993777 1.52750781 0.0 0.0 4.40336986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.109071731567383 pbc="T T T" +Sc 3.23561232 0.91145861 5.25600029 0.21176964 -0.03008643 0.44723088 +Li 1.50582694 0.33222855 2.44627510 -0.26792181 0.08022720 0.01228321 +S 3.41392948 1.98993616 3.17607154 -0.09614100 0.30076385 -0.16984922 +S 1.57642147 3.36218081 1.46682596 0.15229324 -0.35090435 -0.28966486 +4 +Lattice="4.53029049 1.06627842 1.24843125 0.10887583 3.27986255 1.37542119 -0.40974468 -0.24665148 4.77614628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.74011993408203 pbc="T T T" +Sc 3.43867448 3.89658551 6.89886579 0.20582347 0.05536522 -0.14460550 +Li 1.60319187 3.54892881 3.72209843 0.06861195 0.01682146 -0.04836306 +S 3.74346331 1.72286404 3.19056099 -0.05111346 -0.09384989 0.19934365 +S 1.51167413 2.52320320 5.83713762 -0.22332205 0.02166322 -0.00637504 +4 +Lattice="4.0380387 -1.8e-07 -1.8e-07 0.0 4.0380387 -1.8e-07 0.0 0.0 4.0380387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.629170417785645 pbc="T T T" +Sc 0.08753870 1.82422242 0.69788433 4.85427284 2.08575058 -12.17888355 +Li 1.70793919 3.72709406 1.89448353 -1.18019688 0.05021926 -0.15438539 +S 3.30259620 1.18394602 2.29002428 -5.73534203 -2.93699789 8.94312859 +S 3.63423483 3.23043112 2.42282352 2.06126642 0.80102646 3.39014268 +4 +Lattice="4.0380387 -1.8e-07 -1.8e-07 0.0 4.0380387 -1.8e-07 0.0 0.0 4.0380387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.622865676879883 pbc="T T T" +Sc 0.54486968 1.98659270 0.31105554 -0.31523436 0.00203374 0.00823462 +Li 1.39635431 4.00643069 2.33562961 0.14061996 0.00598650 0.00055144 +S 3.39554265 0.97826657 2.32917735 0.07958367 0.62197828 -0.00754403 +S 3.39554228 2.99440365 2.32935316 0.09503081 -0.62999767 -0.00124206 +4 +Lattice="3.32355041 0.00074978 0.00078316 -0.0037982 6.00855658 -0.00157861 -0.00068416 0.0007696 3.35259979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.270137786865234 pbc="T T T" +Sc 0.96390846 2.95643124 0.25766518 0.00027512 -0.00003882 -0.00062358 +Li 0.96189751 5.96103545 1.93688026 -0.00061774 0.00017356 0.00503546 +S 2.62729282 1.58516954 1.93523753 -0.00127885 -0.35196376 -0.00187895 +S 2.62350885 4.32921913 1.93320357 0.00162140 0.35182863 -0.00253290 +4 +Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.616524696350098 pbc="T T T" +Sc 0.19667278 0.42995959 1.72797151 3.43785763 2.03255606 -11.23267174 +Li 1.89779526 2.55700087 2.69192337 -0.89086002 -4.82148933 -3.46943092 +S 2.83956128 0.59141598 3.52073434 -6.11635447 4.78178215 10.48276424 +S 0.33138364 2.31968549 3.67898538 3.56935573 -1.99284983 4.21933699 +4 +Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.628586769104004 pbc="T T T" +Sc 0.48776596 0.64612477 1.38093085 -0.00022483 -0.00073729 0.37929228 +Li 2.14463362 2.30281579 2.45381785 0.00165740 0.00245959 -0.63733613 +S 2.14498087 0.64619028 3.89298838 0.00039600 -0.00318070 0.10441066 +S 0.48803246 2.30293109 3.89187751 -0.00182846 0.00145844 0.15363288 +4 +Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.628586769104004 pbc="T T T" +Sc 0.48776596 0.64612477 1.38093085 -0.00022483 -0.00073729 0.37929228 +Li 2.14463362 2.30281579 2.45381785 0.00165740 0.00245959 -0.63733613 +S 2.14498087 0.64619028 3.89298838 0.00039600 -0.00318070 0.10441066 +S 0.48803246 2.30293109 3.89187751 -0.00182846 0.00145844 0.15363288 +4 +Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.319382667541504 pbc="T T T" +Li 1.79346556 3.84621368 1.31085380 -0.07133889 -0.14560297 -0.80318654 +S 3.07577719 0.78655337 1.57558377 1.40410078 0.70879495 0.15895253 +S 1.16857961 1.32734016 1.87971587 1.43454087 -1.02574420 0.11030820 +Sc 0.00000000 3.14227031 1.84938662 -2.76730227 0.46255168 0.53392583 +4 +Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.53670883178711 pbc="T T T" +Li 1.81862075 3.79051747 1.56035941 -0.10435000 0.10582694 -0.02323354 +S 3.11021761 0.90678134 1.29659371 -0.47439173 -1.20641315 0.08165714 +S 1.21655081 1.28322879 1.76534890 1.21706116 0.78511310 -0.17110786 +Sc -0.10756682 3.12184986 1.99323800 -0.63831961 0.31547248 0.11268419 +4 +Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.53670883178711 pbc="T T T" +Li 1.81862075 3.79051747 1.56035941 -0.10435000 0.10582694 -0.02323354 +S 3.11021761 0.90678134 1.29659371 -0.47439173 -1.20641315 0.08165714 +S 1.21655081 1.28322879 1.76534890 1.21706116 0.78511310 -0.17110786 +Sc -0.10756682 3.12184986 1.99323800 -0.63831961 0.31547248 0.11268419 +4 +Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.058155059814453 pbc="T T T" +Li 2.36107498 0.91493915 0.41610650 3.06469584 -2.46827888 -4.17931795 +S 0.95165012 0.63478166 1.83938696 -7.85839891 -10.10014725 1.68750334 +S 1.54570453 2.04424424 1.72741676 5.73084784 10.71971893 2.78240204 +Sc 3.58768564 2.79042233 1.23812153 -0.93714488 1.84870887 -0.29058772 +4 +Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.628093719482422 pbc="T T T" +Li 2.52488432 0.80827848 0.14376994 -0.21344574 0.16251615 0.00728640 +S 0.88715617 0.46992424 1.69241628 0.04557419 2.54531026 -0.00385118 +S 1.54119182 2.27484736 1.69269438 0.75288177 -2.12577057 0.00130402 +Sc 3.49288300 2.83133730 1.69215114 -0.58500963 -0.58205712 -0.00473917 +4 +Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.628093719482422 pbc="T T T" +Li 2.52488432 0.80827848 0.14376994 -0.21344574 0.16251615 0.00728640 +S 0.88715617 0.46992424 1.69241628 0.04557419 2.54531026 -0.00385118 +S 1.54119182 2.27484736 1.69269438 0.75288177 -2.12577057 0.00130402 +Sc 3.49288300 2.83133730 1.69215114 -0.58500963 -0.58205712 -0.00473917 +16 +Lattice="6.54181723 -2.56733176 -1.95154133 0.0 7.02755755 -1.95154133 0.0 0.0 7.29349564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.158756256103516 pbc="T T T" +Sc 6.52760500 -1.17953692 2.88067853 0.01439166 -2.20709157 2.52373362 +Sc 2.18060572 2.65800153 3.23604602 -2.95533109 1.73703647 -3.62824535 +Sc 5.45151434 0.78870588 -2.43942666 1.77542889 -2.66908693 2.65110254 +Sc 3.81606003 4.94431759 0.11164455 -2.44818592 -1.65349185 0.73951292 +S 0.00000000 4.09940855 1.90055744 1.55704308 -1.60464835 0.09059627 +S 2.18060572 5.00052069 1.97774089 -0.83611435 -0.09652460 0.62662399 +S 0.54515141 6.22798347 4.12637168 2.16694355 -2.23978138 -5.26205158 +S 5.99666582 -1.76775768 -1.95154133 -28.19277763 43.62017059 -1.20588422 +S 4.36121151 2.38785403 3.63848635 1.80279446 1.01932895 -0.28874102 +S 5.45151434 3.13122504 -1.87435780 -0.98446566 1.32390130 0.90524203 +S 2.18060572 -0.85577724 0.56506886 2.46814227 -1.10492015 0.42858517 +S 3.81606003 2.60179836 1.36994961 -0.35088155 0.02573263 -1.02679300 +Li 5.45151434 -0.96818351 0.47962386 0.77777630 0.86007965 -3.30067301 +Li 2.72575720 0.68716781 5.38467680 -0.52715367 -1.33272946 1.21717119 +Li 1.63545431 3.45757561 -1.62628444 0.57282794 1.72998536 1.38386536 +Li 0.00000000 0.00000000 0.00000000 25.15955734 -37.40797424 4.14595461 +16 +Lattice="6.54181723 -2.56733176 -1.95154133 0.0 7.02755755 -1.95154133 0.0 0.0 7.29349564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.158756256103516 pbc="T T T" +Sc 6.52760500 -1.17953692 2.88067853 0.01439166 -2.20709157 2.52373362 +Sc 2.18060572 2.65800153 3.23604602 -2.95533109 1.73703647 -3.62824535 +Sc 5.45151434 0.78870588 -2.43942666 1.77542889 -2.66908693 2.65110254 +Sc 3.81606003 4.94431759 0.11164455 -2.44818592 -1.65349185 0.73951292 +S 0.00000000 4.09940855 1.90055744 1.55704308 -1.60464835 0.09059627 +S 2.18060572 5.00052069 1.97774089 -0.83611435 -0.09652460 0.62662399 +S 0.54515141 6.22798347 4.12637168 2.16694355 -2.23978138 -5.26205158 +S 5.99666582 -1.76775768 -1.95154133 -28.19277763 43.62017059 -1.20588422 +S 4.36121151 2.38785403 3.63848635 1.80279446 1.01932895 -0.28874102 +S 5.45151434 3.13122504 -1.87435780 -0.98446566 1.32390130 0.90524203 +S 2.18060572 -0.85577724 0.56506886 2.46814227 -1.10492015 0.42858517 +S 3.81606003 2.60179836 1.36994961 -0.35088155 0.02573263 -1.02679300 +Li 5.45151434 -0.96818351 0.47962386 0.77777630 0.86007965 -3.30067301 +Li 2.72575720 0.68716781 5.38467680 -0.52715367 -1.33272946 1.21717119 +Li 1.63545431 3.45757561 -1.62628444 0.57282794 1.72998536 1.38386536 +Li 0.00000000 0.00000000 0.00000000 25.15955734 -37.40797424 4.14595461 +4 +Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.705568313598633 pbc="T T T" +Li 0.77062099 1.01767284 2.66969454 1.76191068 1.22507632 5.34561729 +S 3.79641431 2.41841176 1.40469684 2.71464562 -0.57727087 -3.06315160 +S 3.45723194 0.54575874 1.41808428 -1.79773283 0.60366511 -4.22319746 +Sc 1.91904392 3.07047035 2.05089915 -2.67882299 -1.25146985 1.94073105 +4 +Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.132455825805664 pbc="T T T" +Li 0.56678348 0.36941708 3.72331922 -0.00061126 0.44911516 -0.27061099 +S 4.40482904 2.37917055 1.43864121 0.00100213 -0.73224092 0.20848769 +S 2.48578035 1.09927546 0.20645071 0.00055348 0.61227024 0.52404404 +Sc 2.48591825 3.20445060 2.17496360 -0.00094475 -0.32914397 -0.46192068 +4 +Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.132455825805664 pbc="T T T" +Li 0.56678348 0.36941708 3.72331922 -0.00061126 0.44911516 -0.27061099 +S 4.40482904 2.37917055 1.43864121 0.00100213 -0.73224092 0.20848769 +S 2.48578035 1.09927546 0.20645071 0.00055348 0.61227024 0.52404404 +Sc 2.48591825 3.20445060 2.17496360 -0.00094475 -0.32914397 -0.46192068 +4 +Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.477392196655273 pbc="T T T" +Li 0.68322327 3.53458354 0.84637702 -1.37578309 -2.55215907 -3.05805659 +S 2.05282034 0.92242125 1.42228440 4.98931980 -6.15140438 -3.38794804 +S 0.46046132 1.52429154 1.78467372 -1.59232283 1.09316540 2.75753284 +Sc 2.92122619 2.65985087 1.93263017 -2.02121520 7.61039829 3.68847179 +4 +Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.812103271484375 pbc="T T T" +Li 0.75225042 3.49308831 0.28874178 0.07960540 0.51608288 -0.00069655 +S 2.09729564 0.82144138 1.89906440 -1.61097813 -0.75777668 0.00024913 +S 0.38624678 1.54783465 1.89908264 1.64740658 -0.70977950 0.00025625 +Sc 2.88193824 2.77878287 1.89907652 -0.11603412 0.95147502 0.00019103 +4 +Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.812103271484375 pbc="T T T" +Li 0.75225042 3.49308831 0.28874178 0.07960540 0.51608288 -0.00069655 +S 2.09729564 0.82144138 1.89906440 -1.61097813 -0.75777668 0.00024913 +S 0.38624678 1.54783465 1.89908264 1.64740658 -0.70977950 0.00025625 +Sc 2.88193824 2.77878287 1.89907652 -0.11603412 0.95147502 0.00019103 +4 +Lattice="3.02734078 -1.4e-07 -0.25706595 0.0 3.42441145 -1.5e-07 0.0 0.0 5.30190246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.693473815917969 pbc="T T T" +Li 0.80002088 2.33975045 1.19404215 2.02223802 0.22597392 -5.53569889 +S 1.95052054 1.02296667 3.07126134 2.49944592 -2.03225470 11.29642010 +S 0.71485945 2.34742432 3.02640391 -1.84418869 8.21997166 7.94691563 +Sc 0.30273408 0.68488231 2.14646760 -2.67749453 -6.41368866 -13.70763588 +4 +Lattice="4.46092973 -1.9e-07 -1.9e-07 0.0 3.04936884 -1.3e-07 0.0 0.0 4.01903371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.9921951293945312 pbc="T T T" +Li 3.17396564 1.06257259 2.60077147 0.40996364 -3.20195293 8.38947964 +S 0.57884475 0.21628930 1.64263455 10.62096786 23.03697395 -3.09922051 +S 3.79573516 2.52364185 1.80949486 -18.25663376 -13.84296417 -0.82767540 +Sc 1.78437189 1.82962138 1.60761365 7.22570610 -5.99205351 -4.46258402 +16 +Lattice="5.0919926 -2.93986369 -2.6e-07 0.0 5.87972679 -2.6e-07 0.0 0.0 11.69259271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.82814025878906 pbc="T T T" +Sc 2.50107632 2.28344423 1.34348983 0.77583331 -1.36176431 0.86127418 +Sc 1.27299815 4.65478365 -0.00000030 -1.12694192 3.40636301 1.45720196 +Sc 1.69733085 4.40979502 8.76944421 0.54516798 -0.34537458 -1.18722963 +Sc 0.00000000 2.93986340 6.82067891 -5.91888714 -0.95890313 -0.87498569 +S 1.27299815 4.65478365 5.84629605 0.21893954 2.01163125 0.21429615 +S 4.24332715 1.46993148 4.87191328 0.15763038 -0.11471030 0.02980219 +S 3.81899445 -2.20489777 2.92314798 -0.99317706 0.78231204 -0.26584134 +S 3.39466175 -0.97995465 4.87191345 1.55053186 -0.57979912 0.19115460 +S 1.27299815 0.24498856 1.94876538 0.61524171 -0.16560699 -0.32527804 +S 1.27299815 2.69487469 10.71820981 -0.01710804 -2.30105901 -1.23682594 +S 2.12166360 2.69487467 6.82067876 3.74071455 -1.25324416 1.69429374 +S 2.12166360 1.22494297 3.89753065 -0.07235164 0.86740828 -1.10395455 +Li 3.81899445 -2.20489777 10.71820983 0.93161631 -0.45390439 -0.00102851 +Li 4.66765990 -2.69487506 7.79506161 -0.51352161 -0.33738491 -0.28893349 +Li 0.00000000 2.93986340 2.92314805 -0.36125401 0.03046652 0.50468463 +Li 3.81899445 0.24498841 9.74382692 0.46756557 0.77356994 0.33136967 +16 +Lattice="5.0919926 -2.93986369 -2.6e-07 0.0 5.87972679 -2.6e-07 0.0 0.0 11.69259271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.82814025878906 pbc="T T T" +Sc 2.50107632 2.28344423 1.34348983 0.77583331 -1.36176431 0.86127418 +Sc 1.27299815 4.65478365 -0.00000030 -1.12694192 3.40636301 1.45720196 +Sc 1.69733085 4.40979502 8.76944421 0.54516798 -0.34537458 -1.18722963 +Sc 0.00000000 2.93986340 6.82067891 -5.91888714 -0.95890313 -0.87498569 +S 1.27299815 4.65478365 5.84629605 0.21893954 2.01163125 0.21429615 +S 4.24332715 1.46993148 4.87191328 0.15763038 -0.11471030 0.02980219 +S 3.81899445 -2.20489777 2.92314798 -0.99317706 0.78231204 -0.26584134 +S 3.39466175 -0.97995465 4.87191345 1.55053186 -0.57979912 0.19115460 +S 1.27299815 0.24498856 1.94876538 0.61524171 -0.16560699 -0.32527804 +S 1.27299815 2.69487469 10.71820981 -0.01710804 -2.30105901 -1.23682594 +S 2.12166360 2.69487467 6.82067876 3.74071455 -1.25324416 1.69429374 +S 2.12166360 1.22494297 3.89753065 -0.07235164 0.86740828 -1.10395455 +Li 3.81899445 -2.20489777 10.71820983 0.93161631 -0.45390439 -0.00102851 +Li 4.66765990 -2.69487506 7.79506161 -0.51352161 -0.33738491 -0.28893349 +Li 0.00000000 2.93986340 2.92314805 -0.36125401 0.03046652 0.50468463 +Li 3.81899445 0.24498841 9.74382692 0.46756557 0.77356994 0.33136967 +4 +Lattice="4.18300668 -1.8e-07 -1.8e-07 0.0 4.18300668 -1.8e-07 0.0 0.0 4.18300668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.466062545776367 pbc="T T T" +Sc 1.22248052 0.93729876 4.09005545 -2.40706372 0.34028941 -0.08337173 +Li 2.49840368 3.05078036 1.60356549 -0.14626911 -0.35108462 -0.10908452 +S 0.40002737 2.34696201 1.86564625 2.48921180 1.05002975 -0.70354217 +S 2.92810468 0.83660146 2.50980418 0.06412078 -1.03923416 0.89599848 +4 +Lattice="4.18300668 -1.8e-07 -1.8e-07 0.0 4.18300668 -1.8e-07 0.0 0.0 4.18300668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.060304641723633 pbc="T T T" +Sc 0.71597037 0.70772216 4.29035395 0.00254657 -0.17637520 0.06315186 +Li 2.80857848 3.16989292 1.18280503 -0.00237213 -0.01857871 0.04166049 +S 0.71695220 2.73392027 1.41587152 -0.00100532 0.19272842 0.22307199 +S 2.80751516 0.56010723 3.18004087 0.00083087 0.00222539 -0.32788438 +4 +Lattice="4.19345805 0.00021839 -9.5e-06 -0.00037596 4.99185287 -0.03055471 -2.138e-05 0.02296864 3.52475686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.52606201171875 pbc="T T T" +Sc 0.71832032 0.85253167 0.79270350 -0.00053912 -0.25834289 0.01005687 +Li 2.81468624 3.78944674 0.77757333 0.00008727 -0.04633471 0.00022380 +S 0.71797685 3.25753604 0.78022863 0.00056265 0.09314281 -0.01068717 +S 2.81497038 0.69155964 2.55691072 -0.00011075 0.21153468 0.00040652 +4 +Lattice="4.44329906 0.42047667 1.02145295 0.0 3.638307 0.50159866 0.0 0.0 4.3291118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.862354278564453 pbc="T T T" +Sc 1.20543584 2.50392827 2.30778250 -17.14561081 9.91292286 -2.16309929 +Li 3.89006749 0.81987487 1.82140796 2.08984184 -1.39467669 -1.32784677 +S 1.82977388 0.77956383 2.45399203 2.14664149 -11.90394402 3.57381392 +S 3.11030934 2.47731787 2.31470980 12.90912914 3.38569760 -0.08286743 +4 +Lattice="4.44329906 0.42047667 1.02145295 0.0 3.638307 0.50159866 0.0 0.0 4.3291118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.448396682739258 pbc="T T T" +Sc 1.33883621 2.65715304 2.39189289 -0.46643817 0.08373289 -0.68919182 +Li 3.55761701 0.93829343 0.45131731 -0.08718976 0.00706507 -0.14683129 +S 1.45175679 0.53265042 3.78174976 0.13120478 -0.03415044 0.63558972 +S 3.68737654 2.45258794 2.27293237 0.42242312 -0.05664751 0.20043336 +4 +Lattice="4.97889642 0.25274519 0.55436197 -0.18100928 3.68768099 0.19311818 -0.35565459 -0.20312679 3.69321269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.212621688842773 pbc="T T T" +Sc 1.33172137 2.36046024 1.53668384 -0.00059669 -0.00056912 0.00097224 +Li 3.73408994 0.54056955 3.56580334 -0.00011123 0.00020432 -0.00040152 +S 1.24475064 0.41495006 3.28710130 0.00066798 0.00000466 0.00038509 +S 3.82122906 2.48633362 1.81502508 0.00003989 0.00036014 -0.00095587 +4 +Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.343082427978516 pbc="T T T" +Sc 0.08282817 0.80646601 0.57085812 -0.26457515 3.31822848 -12.45836449 +Li 3.45629491 2.48346880 2.28301606 0.45078194 0.90324163 1.40707445 +S 0.92473996 0.19081437 2.20400942 0.25047159 -5.53319693 12.15875435 +S 2.69696977 0.72395417 1.65064662 -0.43667731 1.31172740 -1.10746419 +4 +Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55442237854004 pbc="T T T" +Sc -0.30159597 0.83894054 0.13652413 0.27190372 -0.25379780 0.18332428 +Li 3.75652181 2.50944140 2.15950537 -0.13822284 -0.03552860 0.13506897 +S 0.90331375 0.12339148 2.31743024 0.38471735 -0.24043471 -0.42113221 +S 2.80259322 0.73292993 2.09507048 -0.51839799 0.52976108 0.10273904 +4 +Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55442237854004 pbc="T T T" +Sc -0.30159597 0.83894054 0.13652413 0.27190372 -0.25379780 0.18332428 +Li 3.75652181 2.50944140 2.15950537 -0.13822284 -0.03552860 0.13506897 +S 0.90331375 0.12339148 2.31743024 0.38471735 -0.24043471 -0.42113221 +S 2.80259322 0.73292993 2.09507048 -0.51839799 0.52976108 0.10273904 +4 +Lattice="3.99694506 -1.7e-07 -1.7e-07 0.0 3.99694506 -1.7e-07 0.0 0.0 4.63581623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.387006759643555 pbc="T T T" +Sc 1.52997321 1.27308417 3.57372882 -2.74240303 -1.67084813 7.61989832 +Li 3.85479011 3.33219738 2.29279086 0.87153423 -4.20188475 0.59525430 +S 2.94060128 0.80818792 2.04109827 3.13303089 1.85215759 -2.70781183 +S 1.59877802 2.39816709 1.85432669 -1.26216197 4.02057505 -5.50734091 +4 +Lattice="3.99694506 -1.7e-07 -1.7e-07 0.0 3.99694506 -1.7e-07 0.0 0.0 4.63581623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.594417572021484 pbc="T T T" +Sc 1.47472348 0.97321849 3.85545625 -0.01426889 0.03356776 0.03222463 +Li 3.47950207 2.95213876 2.72987206 0.00852459 -0.01739837 -0.09058416 +S 3.48514672 0.94562765 1.58744329 0.02119777 0.05063437 0.02301047 +S 1.48477036 2.94065166 1.58917305 -0.01545329 -0.06680371 0.03534906 +4 +Lattice="4.49710618 -6.87e-06 0.00053215 -6.14e-06 4.49691328 0.00116432 0.00137958 -0.00167316 3.27577973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.342954635620117 pbc="T T T" +Sc 1.66892320 1.07128186 2.69297550 0.00003359 0.00045472 0.06517616 +Li 3.91669362 3.32075539 2.01912077 -0.00107577 -0.00073832 0.06504352 +S 3.91571122 1.07243093 1.09459780 0.00095060 -0.00038008 -0.06519660 +S 1.66757374 3.32076733 1.09492920 0.00009166 0.00066372 -0.06502301 +4 +Lattice="3.00880002 -1.3e-07 -1.3e-07 0.0 4.43152712 -1.9e-07 0.0 0.0 4.10118124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.753406524658203 pbc="T T T" +Li 0.31988960 2.54552398 3.38951007 1.43773413 0.31480291 5.88058996 +S 1.67163516 4.36502454 1.89061132 13.46108913 17.48518753 4.52345514 +S 2.49666570 1.89000384 1.89059170 -15.85518646 -18.53886604 0.95897675 +Sc 0.60176000 3.10206900 1.64047267 0.95636320 0.73887646 -11.36302376 +4 +Lattice="3.67891102 -1.6e-07 -1.6e-07 0.0 3.67891102 -1.6e-07 0.0 0.0 3.67891102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.2211227416992188 pbc="T T T" +Li 3.56037882 1.50263943 1.80292591 3.34488201 1.41517413 -1.82529080 +S 2.42222459 3.66817445 1.68521668 28.08016968 -15.05809784 -9.10083485 +S 0.98992531 3.17537493 1.70538511 -25.17169189 -0.80128098 -3.07628918 +Sc 1.83945551 1.47156448 2.20734676 -6.25335264 14.44420242 14.00241375 +16 +Lattice="5.1791669 -2.3e-07 -2.3e-07 0.0 8.3805169 -3.7e-07 0.0 0.0 7.63918818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.3104248046875 pbc="T T T" +Sc 0.30978798 7.05285839 0.24238393 0.51307315 2.04457593 0.14443296 +Sc 3.88437518 0.69837621 6.36598992 0.13884944 -1.20142817 -1.32940996 +Sc 4.31597240 4.88863464 1.90979664 -0.16621190 -0.30479622 -0.24895489 +Sc 3.02118067 3.49188194 5.72939085 0.25843298 0.65724993 -0.36288583 +S 0.43159722 1.39675283 0.63659891 -0.27819866 0.05663234 -1.21445668 +S 2.58958345 3.49188195 3.18299483 0.04443087 0.67479861 -1.69615209 +S 2.15798623 1.39675275 4.45619292 0.24955058 -0.26174212 2.17968035 +S 4.74756968 7.68214031 2.54639548 -0.36718145 -1.04302168 -0.30309039 +S 3.45277795 5.58701114 4.45619268 1.37436736 -0.14018703 0.83321923 +S 2.15798623 7.68214042 4.45619264 0.33219486 0.01819235 2.18754435 +S 1.29479173 0.69837632 2.54639595 -1.28873730 -0.78634804 -2.29909706 +S 2.58958345 2.09512911 -0.00000021 -0.50443488 1.18401182 0.82855737 +Li 3.02118067 6.28538754 7.00258878 -0.24502671 -0.16536695 -0.73798394 +Li 0.00000000 3.49188207 3.81959394 1.02752519 -0.98032308 0.81704646 +Li 0.86319450 4.88863479 6.36598987 -0.91951013 -0.36752534 -0.34612942 +Li 2.15798623 6.28538758 1.90979667 -0.16912338 0.61527783 1.54767907 +16 +Lattice="5.1791669 -2.3e-07 -2.3e-07 0.0 8.3805169 -3.7e-07 0.0 0.0 7.63918818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.3104248046875 pbc="T T T" +Sc 0.30978798 7.05285839 0.24238393 0.51307315 2.04457593 0.14443296 +Sc 3.88437518 0.69837621 6.36598992 0.13884944 -1.20142817 -1.32940996 +Sc 4.31597240 4.88863464 1.90979664 -0.16621190 -0.30479622 -0.24895489 +Sc 3.02118067 3.49188194 5.72939085 0.25843298 0.65724993 -0.36288583 +S 0.43159722 1.39675283 0.63659891 -0.27819866 0.05663234 -1.21445668 +S 2.58958345 3.49188195 3.18299483 0.04443087 0.67479861 -1.69615209 +S 2.15798623 1.39675275 4.45619292 0.24955058 -0.26174212 2.17968035 +S 4.74756968 7.68214031 2.54639548 -0.36718145 -1.04302168 -0.30309039 +S 3.45277795 5.58701114 4.45619268 1.37436736 -0.14018703 0.83321923 +S 2.15798623 7.68214042 4.45619264 0.33219486 0.01819235 2.18754435 +S 1.29479173 0.69837632 2.54639595 -1.28873730 -0.78634804 -2.29909706 +S 2.58958345 2.09512911 -0.00000021 -0.50443488 1.18401182 0.82855737 +Li 3.02118067 6.28538754 7.00258878 -0.24502671 -0.16536695 -0.73798394 +Li 0.00000000 3.49188207 3.81959394 1.02752519 -0.98032308 0.81704646 +Li 0.86319450 4.88863479 6.36598987 -0.91951013 -0.36752534 -0.34612942 +Li 2.15798623 6.28538758 1.90979667 -0.16912338 0.61527783 1.54767907 +16 +Lattice="7.71326009 -3.4e-07 -3.4e-07 0.0 8.62681981 -3.8e-07 0.0 0.0 5.52075402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.77776336669922 pbc="T T T" +Sc 6.52954571 5.00248841 5.30874364 -0.75613981 -0.26753014 -0.97446907 +Sc 5.14217342 2.87560635 1.38018815 -2.01010776 0.12570754 0.30043179 +Sc 6.42771672 7.90791790 4.60062770 -0.79416740 1.39485109 0.88841259 +Sc 1.28554337 6.47011480 5.06069086 0.11631691 -1.31867754 0.58963478 +S 1.28554337 -0.00000006 4.14056546 -0.46409884 1.80498242 -1.08712184 +S 2.57108667 -0.00000011 0.46006270 -0.78326309 -2.02447224 1.48627663 +S 4.49940169 1.43780313 5.06069094 3.01848483 -0.62887269 -0.45216003 +S 1.92831502 2.15670487 4.14056533 -2.13225746 0.87069553 -1.33298051 +S 2.57108667 5.03231141 3.68050236 -0.70961696 -0.51273006 -0.74748915 +S 5.14217342 6.47011463 3.22043931 0.79843313 0.29889309 -0.22414434 +S 4.49940169 4.31340971 3.22043944 0.82496101 0.35690454 0.93216699 +S 1.28554337 3.59450823 2.30031398 -0.43177176 -0.49335849 0.66835320 +Li 7.07048844 2.15670464 -0.00000041 2.17951369 -0.71019924 -0.47554052 +Li 3.85663005 6.47011469 -0.00000045 0.84869754 0.09400147 0.27930427 +Li 6.42771672 1.43780305 3.22043948 0.47936809 0.66370684 -0.32279372 +Li 0.64277165 7.90791816 1.84025094 -0.18435158 0.34609818 0.47211838 +16 +Lattice="8.70886317 -0.80899631 0.37615079 -0.8541548 9.28695422 -0.28639092 0.23581082 -0.18069023 5.57527649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.65259552001953 pbc="T T T" +Sc 6.59512356 4.85325677 5.03293575 -0.14103056 -0.26532587 -0.01067683 +Sc 5.60725794 2.18586812 1.56626646 -0.27477518 0.20530017 0.19280344 +Sc 6.75170712 8.30376606 5.52337135 0.02355645 -0.02723113 0.36209595 +Sc 0.89883105 7.02661227 4.22224909 -0.01438805 -0.13359910 -0.64495027 +S 0.78602191 0.09463435 3.88824720 0.59757853 0.29265797 0.36320937 +S 2.58240972 -1.69567223 1.00358022 0.08385499 0.04121020 0.22293016 +S 6.04928739 0.70081141 5.15428980 -0.07653662 0.00174109 -0.16072237 +S 1.82579712 1.87857689 4.68074222 -0.27328655 -0.42148978 -0.34926787 +S 1.88804264 5.11154011 2.99472319 0.18937756 0.66347575 0.46302730 +S 5.68962999 6.80830998 3.94615497 0.24421254 0.21860805 -0.33489853 +S 5.43661010 3.51753181 3.48750603 0.00818781 -0.10408363 0.07561266 +S 1.43184861 3.17128291 2.67439306 -0.57510483 -0.53251672 0.11123523 +Li 8.50002909 2.49569147 0.33563270 0.21073042 0.10697538 -0.07632091 +Li 3.64984991 7.18078227 -0.24882973 0.04337557 -0.12426101 -0.02840391 +Li 7.28622525 0.02805127 3.26044610 -0.02117774 0.20194861 -0.30638620 +Li -0.14474289 8.43690497 1.46686717 -0.02457427 -0.12341012 0.12071262 +16 +Lattice="8.70886317 -0.80899631 0.37615079 -0.8541548 9.28695422 -0.28639092 0.23581082 -0.18069023 5.57527649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.65259552001953 pbc="T T T" +Sc 6.59512356 4.85325677 5.03293575 -0.14103056 -0.26532587 -0.01067683 +Sc 5.60725794 2.18586812 1.56626646 -0.27477518 0.20530017 0.19280344 +Sc 6.75170712 8.30376606 5.52337135 0.02355645 -0.02723113 0.36209595 +Sc 0.89883105 7.02661227 4.22224909 -0.01438805 -0.13359910 -0.64495027 +S 0.78602191 0.09463435 3.88824720 0.59757853 0.29265797 0.36320937 +S 2.58240972 -1.69567223 1.00358022 0.08385499 0.04121020 0.22293016 +S 6.04928739 0.70081141 5.15428980 -0.07653662 0.00174109 -0.16072237 +S 1.82579712 1.87857689 4.68074222 -0.27328655 -0.42148978 -0.34926787 +S 1.88804264 5.11154011 2.99472319 0.18937756 0.66347575 0.46302730 +S 5.68962999 6.80830998 3.94615497 0.24421254 0.21860805 -0.33489853 +S 5.43661010 3.51753181 3.48750603 0.00818781 -0.10408363 0.07561266 +S 1.43184861 3.17128291 2.67439306 -0.57510483 -0.53251672 0.11123523 +Li 8.50002909 2.49569147 0.33563270 0.21073042 0.10697538 -0.07632091 +Li 3.64984991 7.18078227 -0.24882973 0.04337557 -0.12426101 -0.02840391 +Li 7.28622525 0.02805127 3.26044610 -0.02117774 0.20194861 -0.30638620 +Li -0.14474289 8.43690497 1.46686717 -0.02457427 -0.12341012 0.12071262 +16 +Lattice="11.31451143 -8.1e-07 -5.7446549 0.0 6.14685936 -2.7e-07 0.0 0.0 4.82150605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.82643127441406 pbc="T T T" +Sc 1.11336275 2.45653190 1.12658412 0.60203147 -1.12105131 2.73920894 +Sc 3.77150377 1.53671457 0.09407586 0.72267377 -3.00037694 1.20178187 +Sc 10.37163552 4.09790552 -3.25697299 1.04204488 0.66110379 1.74855292 +Sc 7.54300766 4.61014398 -3.82977015 -1.42235613 1.76838887 0.01749869 +S 5.65725571 -0.00000040 1.54738645 -0.05098212 0.13227889 -3.43393660 +S 6.60013163 4.09790579 -1.34208798 0.23838298 -1.05440831 0.17307086 +S 4.71437980 1.53671450 -1.99181414 -0.00871134 1.47125793 -1.16590524 +S 1.88575194 2.56119129 -0.95744261 0.98903954 -0.49932426 -3.40925455 +S 0.00000000 4.09790626 -0.00000018 -0.88772345 1.59039021 -0.10216230 +S 9.42875949 5.12238210 -0.36749873 0.71518230 1.17275095 -0.09428510 +S 7.54300766 -0.00000054 -1.41901693 0.49017832 -0.19659981 0.07064222 +S 3.77150377 5.63462083 -1.91488520 -1.51692164 0.05690774 0.90873128 +Li 7.54300766 2.04895256 -3.02618568 -0.51764309 -1.08956528 0.87810212 +Li 0.00000000 1.02447658 3.21433734 -0.24912716 -0.52622455 0.80113512 +Li 4.71437980 3.58566760 1.22252315 0.27506638 1.51783788 0.88383770 +Li 9.42875949 2.04895242 -4.78721249 -0.42113420 -0.88336611 -1.21701837 +16 +Lattice="14.004603 -1.00711597 -5.37761687 -0.43734597 6.72781678 0.18457282 -0.43807811 0.16905747 3.67944903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.80268859863281 pbc="T T T" +Sc 1.07825108 2.86818293 0.93941023 0.12781306 -0.55854857 0.12746547 +Sc 4.64082218 0.86874784 -0.07344930 0.34025538 0.06241306 0.13970688 +Sc 12.50923762 3.40770475 -3.11283218 -0.27727127 0.14654213 -0.08862147 +Sc 8.44558083 4.46928198 -3.44390923 0.20569423 -0.10782038 -0.15952504 +S 6.69257467 -0.56149373 0.24318685 -0.71663308 0.00977108 -0.24845687 +S 8.10756648 2.72173914 -1.54987764 0.29895592 0.28262040 0.02584472 +S 5.81722868 2.51657587 -1.82605955 0.48019952 0.01349822 -0.17077829 +S 2.80996367 2.61843248 -0.68676736 -0.12722042 0.23994228 0.08405896 +S 0.25683106 5.09209956 0.49414108 0.22687402 -0.01034665 -0.15148163 +S 11.18782074 5.48936374 -0.70169199 0.26615649 -0.44842976 0.69947165 +S 9.57434168 -0.65916088 -1.73535239 -0.25473097 0.46654338 -0.21535477 +S 3.54042446 6.14206320 -1.76712176 -0.24879736 -0.17189083 0.01270482 +Li 8.68976188 1.07899580 -3.28348195 -0.26610237 -0.12737745 -0.01061713 +Li -0.81269750 0.58536844 2.79695943 0.25553125 0.14332861 0.11204758 +Li 4.28563271 4.58023829 0.56351307 -0.01325907 0.08337796 -0.09759610 +Li 11.63820955 0.90623650 -4.87845301 -0.29746535 -0.02362357 -0.05886878 +16 +Lattice="14.004603 -1.00711597 -5.37761687 -0.43734597 6.72781678 0.18457282 -0.43807811 0.16905747 3.67944903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.80268859863281 pbc="T T T" +Sc 1.07825108 2.86818293 0.93941023 0.12781306 -0.55854857 0.12746547 +Sc 4.64082218 0.86874784 -0.07344930 0.34025538 0.06241306 0.13970688 +Sc 12.50923762 3.40770475 -3.11283218 -0.27727127 0.14654213 -0.08862147 +Sc 8.44558083 4.46928198 -3.44390923 0.20569423 -0.10782038 -0.15952504 +S 6.69257467 -0.56149373 0.24318685 -0.71663308 0.00977108 -0.24845687 +S 8.10756648 2.72173914 -1.54987764 0.29895592 0.28262040 0.02584472 +S 5.81722868 2.51657587 -1.82605955 0.48019952 0.01349822 -0.17077829 +S 2.80996367 2.61843248 -0.68676736 -0.12722042 0.23994228 0.08405896 +S 0.25683106 5.09209956 0.49414108 0.22687402 -0.01034665 -0.15148163 +S 11.18782074 5.48936374 -0.70169199 0.26615649 -0.44842976 0.69947165 +S 9.57434168 -0.65916088 -1.73535239 -0.25473097 0.46654338 -0.21535477 +S 3.54042446 6.14206320 -1.76712176 -0.24879736 -0.17189083 0.01270482 +Li 8.68976188 1.07899580 -3.28348195 -0.26610237 -0.12737745 -0.01061713 +Li -0.81269750 0.58536844 2.79695943 0.25553125 0.14332861 0.11204758 +Li 4.28563271 4.58023829 0.56351307 -0.01325907 0.08337796 -0.09759610 +Li 11.63820955 0.90623650 -4.87845301 -0.29746535 -0.02362357 -0.05886878 +16 +Lattice="4.74402352 -2.7e-07 -1.26217713 0.0 8.16307868 -3.6e-07 0.0 0.0 9.17763714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.53260040283203 pbc="T T T" +Sc 3.02065441 5.68018662 2.65998518 1.15896189 1.54856324 -0.00695807 +Sc 3.16268236 2.72102602 2.21776081 2.87673545 2.70826197 -2.40723753 +Sc 2.37201176 2.72102606 -0.63108868 1.56163049 4.15600443 -2.38495708 +Sc 4.34868824 6.80256529 6.49103491 0.27229774 -1.19798303 -0.25948241 +S 2.76734704 -0.00000016 -0.73626999 1.24598694 -1.18383956 -2.62819529 +S 3.55801764 4.76179567 0.58297316 0.18934397 -1.24033499 0.56693637 +S 3.16268236 4.76179569 6.80657929 -0.78881693 0.12266296 -0.22441027 +S 3.95335292 3.40128259 4.30180721 1.47701049 2.55055690 0.10377567 +S 2.76734704 1.36051298 3.85254852 -1.51887131 -4.21481133 3.92201424 +S 1.97667648 1.36051303 1.00369902 -2.80698085 -0.88515282 0.36027658 +S 0.00000000 7.48282215 0.76480273 -1.54592586 -0.45083281 -0.64487374 +S 1.58134116 -0.00000009 2.63848664 1.05418277 -1.79885471 2.66642857 +Li 1.97667648 6.80256543 4.82771419 -1.16541815 0.49338654 0.85810149 +Li 1.97667648 1.36051303 6.35732065 -0.17958362 -0.43336499 -1.34207129 +Li 1.18600588 4.08153927 3.50847104 -1.53575981 -0.44675696 1.15110707 +Li 0.00000000 1.36051314 8.41283402 -0.29479271 0.27249715 0.26954508 +16 +Lattice="4.83381854 0.00718122 -1.29997686 0.07092502 8.50444952 0.22877236 0.11115322 0.24475925 10.05034685" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.53199768066406 pbc="T T T" +Sc 3.45834879 6.06166247 3.41495706 -0.09316394 0.49556985 0.08981185 +Sc 3.25856358 2.87104332 2.70277050 0.08433619 -1.00650251 0.20585720 +Sc 2.66352466 3.80404118 -0.37420640 -0.03282867 -0.35323107 -0.86932421 +Sc 4.30519192 6.83221507 7.41869168 0.11607292 -0.12008445 -0.44987059 +S 3.02526119 -0.32911744 -1.27610064 0.40891832 0.10815957 -0.16007559 +S 3.85830983 5.01229748 1.26023380 -0.08357167 0.57078445 0.37920624 +S 3.10893539 4.75095595 7.43693747 -0.16248269 0.15999115 0.20383905 +S 4.52778821 4.21032120 4.42654856 0.32289973 -0.05212080 -0.04863171 +S 2.86790148 1.38306794 4.63780982 -0.15102625 -0.22528912 0.01289257 +S 1.19182609 2.66275102 1.20218343 -0.25248218 0.09838846 0.59653544 +S 0.38651385 7.59829861 0.61159040 -0.34123692 -0.57928622 0.26867145 +S 2.35644514 -0.16735235 3.27107171 -0.03737985 0.38733441 -0.13699132 +Li 1.25820688 7.33384050 5.31484200 0.14591137 0.03796090 0.20297843 +Li 2.21451717 0.81673746 6.80281945 -0.14684346 0.34663820 0.04864499 +Li 0.96365413 4.37171659 3.75586306 0.27268565 -0.16736321 -0.11183920 +Li 0.32019163 1.47248635 9.68518060 -0.04980856 0.29905015 -0.23170476 +16 +Lattice="4.83381854 0.00718122 -1.29997686 0.07092502 8.50444952 0.22877236 0.11115322 0.24475925 10.05034685" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.53199768066406 pbc="T T T" +Sc 3.45834879 6.06166247 3.41495706 -0.09316394 0.49556985 0.08981185 +Sc 3.25856358 2.87104332 2.70277050 0.08433619 -1.00650251 0.20585720 +Sc 2.66352466 3.80404118 -0.37420640 -0.03282867 -0.35323107 -0.86932421 +Sc 4.30519192 6.83221507 7.41869168 0.11607292 -0.12008445 -0.44987059 +S 3.02526119 -0.32911744 -1.27610064 0.40891832 0.10815957 -0.16007559 +S 3.85830983 5.01229748 1.26023380 -0.08357167 0.57078445 0.37920624 +S 3.10893539 4.75095595 7.43693747 -0.16248269 0.15999115 0.20383905 +S 4.52778821 4.21032120 4.42654856 0.32289973 -0.05212080 -0.04863171 +S 2.86790148 1.38306794 4.63780982 -0.15102625 -0.22528912 0.01289257 +S 1.19182609 2.66275102 1.20218343 -0.25248218 0.09838846 0.59653544 +S 0.38651385 7.59829861 0.61159040 -0.34123692 -0.57928622 0.26867145 +S 2.35644514 -0.16735235 3.27107171 -0.03737985 0.38733441 -0.13699132 +Li 1.25820688 7.33384050 5.31484200 0.14591137 0.03796090 0.20297843 +Li 2.21451717 0.81673746 6.80281945 -0.14684346 0.34663820 0.04864499 +Li 0.96365413 4.37171659 3.75586306 0.27268565 -0.16736321 -0.11183920 +Li 0.32019163 1.47248635 9.68518060 -0.04980856 0.29905015 -0.23170476 12 -Lattice="2.68037384 -1.9e-07 -1.38753822 0.0 5.7303494 -2.5e-07 0.0 0.0 9.53483596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.45817584 stress="-0.33795491460837573 -0.03081094434229807 0.030163082448344265 -0.03081094434229807 -0.33610999930901003 -0.05677179652926315 0.030163082448344265 -0.05677179652926315 -0.30744676203928295" free_energy=-60.53558544 pbc="T T T" -Li 3.07386591 5.88569265 7.03349995 0.01366836 0.29562302 0.03359468 -Li 0.64318755 3.37618945 5.76844002 -0.00073854 -0.08032966 0.02993039 -Li 0.48721048 0.23239022 2.15701794 0.04497564 -0.12049974 0.06450347 -S 2.01199518 1.40827746 8.25733605 -0.17838200 -0.01728054 -0.26041670 -S 1.36529819 4.65938408 7.02041677 0.20387513 -0.36528877 0.35532653 -S -1.36814362 4.82733525 1.85428846 0.07575785 -0.44321405 0.11575601 -S -0.96122167 1.93894957 2.64227553 0.17637522 -0.03628914 0.25320674 -S 0.55889073 1.45874509 5.52132375 -0.01182887 -0.24405733 -0.00834724 -S 2.49813865 4.44488424 2.71228053 -0.02790454 0.28585071 -0.05063925 -Sc 3.24076134 3.08596512 7.36030679 0.01052312 0.34131569 -0.06630140 -Sc 1.14419876 2.53763025 3.40932615 -0.28697565 0.25774710 -0.47298388 -Sc 1.88220861 5.40790583 4.78596222 -0.01934571 0.12642270 0.00637066 -16 -Lattice="4.97168588 -1.5e-07 1.90255704 0.0 12.31206784 -5.4e-07 0.0 0.0 5.81721123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.92832971 stress="-0.023968805955254146 -0.005300570217882435 0.006911633946119307 -0.005300570217882435 -0.043042496672786305 -0.0015542773360134154 0.006911633946119307 -0.0015542773360134154 -0.09402267435083522" free_energy=-73.05457725 pbc="T T T" -Sc 0.85894857 0.32546062 3.43351915 2.17166958 2.30045777 -3.50352487 -Sc 3.72876441 1.02600550 3.36598813 0.00724083 -1.26773027 -0.92098275 -Sc 0.00000000 10.26005649 1.93906994 -0.16991985 1.56945862 1.73726081 -Sc 0.41430714 7.18203952 5.00622210 -0.43616998 -3.08701715 2.64165419 -S 1.65722861 5.13002826 5.48186145 2.03687090 0.22393401 -0.54330566 -S 4.55737874 5.13002817 6.10691882 -1.95836933 -1.13683042 -1.36130481 -S 1.24292147 4.10402253 1.92994189 -0.21506354 -0.52626635 1.18745020 -S 4.55737874 2.05201121 7.07645418 -0.12916542 0.95471784 -0.68746289 -S 4.55737874 5.13002817 2.71354563 -0.04656250 -0.51717457 0.42065125 -S 0.41430714 8.20804526 3.06715167 0.92992715 0.83780857 -3.10175159 -S 0.00000000 9.23405088 -0.00000041 -0.99526954 1.59761953 -0.61502913 -S 0.00000000 0.00000000 5.33244365 -1.96701532 -2.20831152 4.73094065 -Li 3.72876441 3.07801685 4.82029084 0.39383501 1.81017317 0.71982409 -Li 2.48584294 10.26005642 2.89034846 0.28767535 -0.23545536 -0.62006544 -Li 2.90015008 8.20804518 4.50319777 0.54246672 -0.33310580 -0.10554117 -Li 2.07153580 2.05201129 0.79273202 -0.45215004 0.01772191 0.02118711 -16 -Lattice="4.97168588 -1.5e-07 1.90255704 0.0 12.31206784 -5.4e-07 0.0 0.0 5.81721123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.92832971 stress="-0.023968805955254146 -0.005300570217882435 0.006911633946119307 -0.005300570217882435 -0.043042496672786305 -0.0015542773360134154 0.006911633946119307 -0.0015542773360134154 -0.09402267435083522" free_energy=-73.05457725 pbc="T T T" -Sc 0.85894857 0.32546062 3.43351915 2.17166958 2.30045777 -3.50352487 -Sc 3.72876441 1.02600550 3.36598813 0.00724083 -1.26773027 -0.92098275 -Sc 0.00000000 10.26005649 1.93906994 -0.16991985 1.56945862 1.73726081 -Sc 0.41430714 7.18203952 5.00622210 -0.43616998 -3.08701715 2.64165419 -S 1.65722861 5.13002826 5.48186145 2.03687090 0.22393401 -0.54330566 -S 4.55737874 5.13002817 6.10691882 -1.95836933 -1.13683042 -1.36130481 -S 1.24292147 4.10402253 1.92994189 -0.21506354 -0.52626635 1.18745020 -S 4.55737874 2.05201121 7.07645418 -0.12916542 0.95471784 -0.68746289 -S 4.55737874 5.13002817 2.71354563 -0.04656250 -0.51717457 0.42065125 -S 0.41430714 8.20804526 3.06715167 0.92992715 0.83780857 -3.10175159 -S 0.00000000 9.23405088 -0.00000041 -0.99526954 1.59761953 -0.61502913 -S 0.00000000 0.00000000 5.33244365 -1.96701532 -2.20831152 4.73094065 -Li 3.72876441 3.07801685 4.82029084 0.39383501 1.81017317 0.71982409 -Li 2.48584294 10.26005642 2.89034846 0.28767535 -0.23545536 -0.62006544 -Li 2.90015008 8.20804518 4.50319777 0.54246672 -0.33310580 -0.10554117 -Li 2.07153580 2.05201129 0.79273202 -0.45215004 0.01772191 0.02118711 -16 -Lattice="7.18683248 -3.1e-07 -3.1e-07 0.0 5.36201982 -2.3e-07 0.0 0.0 9.09199617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.53872741 stress="-0.017225315088057986 -0.006845728777719536 -0.00398730048676541 -0.006845728777719536 -0.004706021853093314 -0.002930225618730986 -0.00398730048676541 -0.002930225618730986 -0.04764496636574564" free_energy=-71.65200426 pbc="T T T" -Sc 0.64714710 5.21987635 3.17922532 -1.56045755 -1.67664724 0.71609164 -Sc 5.98902704 1.78733966 4.54599775 1.51605782 2.06261900 -1.23616022 -Sc 2.39561080 -0.00000010 0.75766621 1.08281545 -2.18948930 -2.56091902 -Sc 3.59341624 2.68100976 6.06133054 -1.13323049 -1.00542763 0.34991982 -S 2.39561080 4.02151476 7.57666317 0.73879499 -1.33861262 2.32081104 -S 4.79122168 4.91518465 -0.00000042 -1.68258650 1.20288664 0.92246322 -S 5.98902704 3.57467964 2.27299863 1.05794412 -0.45264514 1.15511052 -S 6.58792980 2.68100963 -0.00000040 0.18454348 -0.67350819 1.17422347 -S 5.98902704 1.78733966 6.81899679 -2.88565500 1.74165795 0.87822947 -S 0.00000000 0.00000000 6.06133081 -0.59530659 -0.42093368 -2.30119820 -S 0.59890268 0.44683494 8.33432981 0.39641383 1.71461585 2.29410579 -S 1.79670812 4.46834975 5.30366413 1.02610285 -0.47053307 -3.36599741 -Li 2.99451356 0.89366986 3.03066519 0.98494549 0.75407281 1.70819191 -Li 5.39012436 0.89366976 2.27299877 -0.18017291 -0.33670557 -1.90379747 -Li 3.59341624 2.23417479 -0.00000025 0.99248422 0.89762268 -0.16136285 -Li 4.79122168 4.91518465 5.30366398 0.05730680 0.19102751 0.01028829 -16 -Lattice="7.97074302 0.38992499 0.09145451 0.38038532 5.98282504 0.14067533 0.19831289 0.30003761 9.00666243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.21791849 stress="-0.00015744917053779042 -1.4978641985187056e-05 7.481884858620951e-05 -1.4978641985187056e-05 -0.00017875084824106304 0.0002489894527363709 7.481884858620951e-05 0.0002489894527363709 8.552486549927319e-05" free_energy=-86.37077883 pbc="T T T" -Sc 1.36108013 5.07033310 3.59320340 0.00738528 0.05319726 -0.03609885 -Sc 6.33642225 2.84165611 4.44324042 -0.00136872 0.00027981 -0.04117941 -Sc 2.62110171 -0.06338295 0.50595376 -0.04178087 -0.03237260 -0.02311866 -Sc 3.50169251 4.22974952 6.62716111 0.03044646 -0.02302535 -0.04299623 -S 2.93617040 3.94428124 8.93219097 -0.00734669 -0.01780773 -0.05955667 -S 5.22568433 6.41218824 0.50252924 -0.07408701 0.06096573 0.05496108 -S 7.24885814 4.50686490 2.99509763 -0.00165999 0.03465054 0.05847669 -S 7.49959830 3.10799993 0.16116493 -0.00782246 -0.01801264 0.04577704 -S 5.41177369 2.88831343 6.61569840 0.04702237 -0.00010246 -0.02234860 -S 0.11625076 0.82255386 4.82253104 0.05330738 0.07846155 -0.02509169 -S 0.63819245 1.22784194 9.25663177 -0.02513785 -0.01999061 0.05669577 -S 3.75500443 4.87393376 4.18143978 -0.01564543 -0.01025999 -0.02366248 -Li 3.31725037 1.31301232 3.68155154 -0.01004535 -0.02200611 -0.00349711 -Li 6.65623080 0.60762975 1.62760920 -0.01651006 -0.11609560 -0.04149012 -Li 5.09740211 2.75042563 0.03037052 0.00212007 0.00868981 -0.00020365 -Li 6.31309590 5.82992910 4.76107232 0.06112287 0.02342839 0.10333289 -16 -Lattice="7.97074302 0.38992499 0.09145451 0.38038532 5.98282504 0.14067533 0.19831289 0.30003761 9.00666243" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.21791849 stress="-0.00015744917053779042 -1.4978641985187056e-05 7.481884858620951e-05 -1.4978641985187056e-05 -0.00017875084824106304 0.0002489894527363709 7.481884858620951e-05 0.0002489894527363709 8.552486549927319e-05" free_energy=-86.37077883 pbc="T T T" -Sc 1.36108013 5.07033310 3.59320340 0.00738528 0.05319726 -0.03609885 -Sc 6.33642225 2.84165611 4.44324042 -0.00136872 0.00027981 -0.04117941 -Sc 2.62110171 -0.06338295 0.50595376 -0.04178087 -0.03237260 -0.02311866 -Sc 3.50169251 4.22974952 6.62716111 0.03044646 -0.02302535 -0.04299623 -S 2.93617040 3.94428124 8.93219097 -0.00734669 -0.01780773 -0.05955667 -S 5.22568433 6.41218824 0.50252924 -0.07408701 0.06096573 0.05496108 -S 7.24885814 4.50686490 2.99509763 -0.00165999 0.03465054 0.05847669 -S 7.49959830 3.10799993 0.16116493 -0.00782246 -0.01801264 0.04577704 -S 5.41177369 2.88831343 6.61569840 0.04702237 -0.00010246 -0.02234860 -S 0.11625076 0.82255386 4.82253104 0.05330738 0.07846155 -0.02509169 -S 0.63819245 1.22784194 9.25663177 -0.02513785 -0.01999061 0.05669577 -S 3.75500443 4.87393376 4.18143978 -0.01564543 -0.01025999 -0.02366248 -Li 3.31725037 1.31301232 3.68155154 -0.01004535 -0.02200611 -0.00349711 -Li 6.65623080 0.60762975 1.62760920 -0.01651006 -0.11609560 -0.04149012 -Li 5.09740211 2.75042563 0.03037052 0.00212007 0.00868981 -0.00020365 -Li 6.31309590 5.82992910 4.76107232 0.06112287 0.02342839 0.10333289 -16 -Lattice="3.41629046 -1.5e-07 -1.5e-07 0.0 11.26406712 -4.9e-07 0.0 0.0 8.32615654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-208.1107069 stress="-0.04480089062475478 -0.12909530696854368 0.0037884260831176396 -0.12909530696854368 -0.48071312977680924 0.0029969207499747834 0.0037884260831176396 0.0029969207499747834 0.030842952274091756" free_energy=-208.25186218 pbc="T T T" -Sc 2.05567226 0.85773958 5.87515515 0.15371067 -2.64869311 0.20703871 -Sc 0.28469086 0.93867221 3.46923187 0.14331064 0.42870973 -0.79715753 -Sc 0.28469086 0.93867221 -0.00000005 49.88171637 164.42073473 0.41630300 -Sc 1.42345437 5.63203350 0.69384604 1.94630137 0.16763695 -2.50294282 -S 3.13159960 5.63203342 6.93846337 -0.10238507 -1.39746149 1.20909712 -S 1.70814523 5.63203349 4.85692430 0.09211695 -1.12973372 -1.03034898 -S 0.85407261 7.50937808 2.77538512 -0.10052550 0.53007543 1.07215738 -S 0.85407261 8.44805030 4.85692422 0.19122157 0.76523756 -0.01480129 -S 0.28469086 10.32539489 2.08153867 -0.19268869 0.70103059 -0.43464151 -S 1.99283609 8.44805025 7.63230973 -0.43800771 0.49829595 -0.61661139 -S 0.28469086 7.50937811 0.69384601 -1.73800315 3.34845133 0.06594811 -S 1.42345437 4.69336128 2.77538522 0.36030874 -1.90862723 1.56484681 -Li 3.13159960 3.75468886 0.69384605 -0.24025320 -1.29332284 0.14885475 -Li 0.56938175 2.81601675 6.24461726 -0.31819696 2.36988074 0.10899108 -Li 0.00000000 0.00000000 0.00000000 -24.81931302 -82.42610734 0.30163329 -Li 0.00000000 0.00000000 0.00000000 -24.81931303 -82.42610727 0.30163328 -4 -Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.64649052 stress="-0.07737524779764905 -0.03769734236905924 0.008675704194871748 -0.03769734236905924 0.01885520451853544 0.02029606434636598 0.008675704194871748 0.02029606434636598 -0.0325600265618356" free_energy=-19.66081914 pbc="T T T" -Sc 3.22929130 0.19978098 0.63674075 -1.02772599 0.55767718 -0.68011676 -Li 0.41483389 4.21474247 2.05920440 -0.67683350 -5.12404706 2.08269673 -S 1.11886130 1.27971600 1.52591150 1.35336363 2.47997408 -2.46801824 -S 3.44503336 2.25274153 2.08042013 0.35119586 2.08639580 1.06543827 -4 -Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.93510263 stress="0.014029529284216104 5.755771167972345e-05 1.722725175344164e-06 5.755771167972345e-05 0.05410486772470572 -4.772994375727193e-06 1.722725175344164e-06 -4.772994375727193e-06 -0.040488685915045404" free_energy=-23.9456425 pbc="T T T" -Sc 3.28402869 0.52614517 0.69894682 -0.00577430 0.00020977 -0.00007305 -Li 0.81994525 3.22142827 2.47608493 0.00529199 -0.00638870 -0.00522112 -S 0.82205834 0.95233552 0.69506706 0.00146573 0.00065422 0.00057028 -S 3.28198756 3.24707202 2.43217797 -0.00098343 0.00552471 0.00472389 -4 -Lattice="4.92147623 -2.2e-07 -2.2e-07 0.0 4.50548273 -2e-07 0.0 0.0 3.46736649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.93510263 stress="0.014029529284216104 5.755771167972345e-05 1.722725175344164e-06 5.755771167972345e-05 0.05410486772470572 -4.772994375727193e-06 1.722725175344164e-06 -4.772994375727193e-06 -0.040488685915045404" free_energy=-23.9456425 pbc="T T T" -Sc 3.28402869 0.52614517 0.69894682 -0.00577430 0.00020977 -0.00007305 -Li 0.81994525 3.22142827 2.47608493 0.00529199 -0.00638870 -0.00522112 -S 0.82205834 0.95233552 0.69506706 0.00146573 0.00065422 0.00057028 -S 3.28198756 3.24707202 2.43217797 -0.00098343 0.00552471 0.00472389 -4 -Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.33633154 stress="-0.954616757811824 0.10746680329415029 -0.03205758996430364 0.10746680329415029 -0.8222331929061689 0.038716280686349656 -0.03205758996430364 0.038716280686349656 -0.11622774007713196" free_energy=-9.35412498 pbc="T T T" -Li 3.32250803 2.60755570 1.27198891 0.28782720 1.54738269 -3.91415256 -S 1.60907833 2.08081558 1.77692548 -5.52340337 1.31253417 -5.90401628 -S 2.82660397 0.98680827 2.22522061 7.67860365 -3.70798603 3.68386071 -Sc 1.06191678 0.00000003 2.42740769 -2.44302748 0.84806917 6.13430813 -4 -Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.24071538 stress="-0.505060402713873 -4.7393476483313815e-05 6.228009365794885e-05 -4.7393476483313815e-05 -0.13183769959427435 0.15107748729920803 6.228009365794885e-05 0.15107748729920803 -0.17896517826906494" free_energy=-19.2410038 pbc="T T T" -Li 3.09060508 2.74656977 0.48862425 -0.00366419 -0.00168406 -0.00413196 -S 1.32087057 2.04729682 1.03221580 -0.00663552 0.00635850 0.00327878 -S 3.08918537 0.90258804 2.62780932 0.00560526 -0.00701547 -0.00170779 -Sc 1.31944608 -0.02127509 3.55289336 0.00469445 0.00234102 0.00256098 -4 -Lattice="3.53972261 -1.5e-07 -1.5e-07 0.0 3.88255256 -1.7e-07 0.0 0.0 4.04567942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.24071538 stress="-0.505060402713873 -4.7393476483313815e-05 6.228009365794885e-05 -4.7393476483313815e-05 -0.13183769959427435 0.15107748729920803 6.228009365794885e-05 0.15107748729920803 -0.17896517826906494" free_energy=-19.2410038 pbc="T T T" -Li 3.09060508 2.74656977 0.48862425 -0.00366419 -0.00168406 -0.00413196 -S 1.32087057 2.04729682 1.03221580 -0.00663552 0.00635850 0.00327878 -S 3.08918537 0.90258804 2.62780932 0.00560526 -0.00701547 -0.00170779 -Sc 1.31944608 -0.02127509 3.55289336 0.00469445 0.00234102 0.00256098 -4 -Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.44472304 stress="-0.7839054295105591 0.352689130364322 0.06288296461328567 0.352689130364322 -1.2104992933560599 -0.19631529009763468 0.06288296461328567 -0.19631529009763468 -0.2551182776315294" free_energy=-7.46560852 pbc="T T T" -Li 1.90278339 1.05910690 1.10843075 4.37586458 0.68938964 -5.28327135 -S 0.90789790 3.33504362 1.51679576 -0.58740102 -19.53443694 -14.21241405 -S 0.38372219 1.01299411 2.06435139 -9.41253436 19.24495579 11.26545502 -Sc 2.58077569 2.58077580 2.21209366 5.62407079 -0.39990849 8.23023038 -4 -Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.94479309 stress="0.047081305900179074 -1.6707770948894376e-06 -2.571576657973413e-06 -1.6707770948894376e-06 -0.28029707559692285 -1.9418583192447993e-07 -2.571576657973413e-06 -1.9418583192447993e-07 -0.28028308891174153" free_energy=-19.97670064 pbc="T T T" -Li 2.26515360 1.07525192 0.80345996 0.00681891 -0.00004494 0.00077620 -S 0.54983345 2.91878804 0.80391302 -0.00238933 -0.00036516 -0.00187154 -S 0.54952836 1.07527489 2.64738411 -0.00340776 -0.00000795 -0.00014438 -Sc 2.41066375 2.91860561 2.64691447 -0.00102182 0.00041805 0.00123972 -4 -Lattice="3.68682241 -1.6e-07 -1.6e-07 0.0 3.68682241 -1.6e-07 0.0 0.0 3.68682241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.94479309 stress="0.047081305900179074 -1.6707770948894376e-06 -2.571576657973413e-06 -1.6707770948894376e-06 -0.28029707559692285 -1.9418583192447993e-07 -2.571576657973413e-06 -1.9418583192447993e-07 -0.28028308891174153" free_energy=-19.97670064 pbc="T T T" -Li 2.26515360 1.07525192 0.80345996 0.00681891 -0.00004494 0.00077620 -S 0.54983345 2.91878804 0.80391302 -0.00238933 -0.00036516 -0.00187154 -S 0.54952836 1.07527489 2.64738411 -0.00340776 -0.00000795 -0.00014438 -Sc 2.41066375 2.91860561 2.64691447 -0.00102182 0.00041805 0.00123972 -4 -Lattice="4.00328405 -2.31129744 -2e-07 0.0 4.62259441 -2e-07 0.0 0.0 4.60237977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6228403 stress="-0.03327375929588899 0.03053048224831518 0.033865798549043466 0.03053048224831518 -0.160498850183946 0.024308590391584377 0.033865798549043466 0.024308590391584377 -0.16255727510862955" free_energy=-17.63536911 pbc="T T T" -Sc 3.47272573 -0.27856475 2.56755678 -1.39347078 5.95677369 -3.96151792 -S 3.20262724 -0.92451907 -0.00000020 -0.93834184 2.82796576 5.35232403 -S 0.00000000 0.00000000 2.76142786 2.92279922 -7.21496914 -1.55783675 -Na 1.87777986 1.84903775 0.46023799 -0.59098660 -1.56977031 0.16703064 -4 -Lattice="4.00328405 -2.31129744 -2e-07 0.0 4.62259441 -2e-07 0.0 0.0 4.60237977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.80616378 stress="-0.0014433026171892071 0.01320920593600513 1.0474800207495327e-05 0.01320920593600513 0.011577928306516955 2.5655398703468587e-05 1.0474800207495327e-05 2.5655398703468587e-05 -0.09613499529976416" free_energy=-20.8071318 pbc="T T T" -Sc 3.21919875 -0.23460009 2.59755746 0.00008141 0.00085113 0.00015710 -S 3.07265834 -0.56511593 0.29626064 -0.00107188 0.00444121 0.00124212 -S 0.51696729 -0.33737726 2.59735756 -0.00237322 0.00140901 0.00011617 -Na 1.74430840 1.78304719 0.29804673 0.00336369 -0.00670135 -0.00151539 -4 -Lattice="3.90714838 -2.2563664 -4.8e-07 0.00025175 4.51216991 -1.329e-05 6.31e-06 1.146e-05 5.05735673" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.32274113 stress="1.5163871251515895e-06 2.368409294416787e-06 -6.695890990247559e-08 2.368409294416787e-06 -1.0383224785600366e-05 -7.502293969311676e-08 -6.695890990247559e-08 -7.502293969311676e-08 -1.624839587722937e-06" free_energy=-21.32608598 pbc="T T T" -Sc 3.06377892 -0.40646683 2.85482615 -0.00056752 -0.00039304 0.00006165 -S 3.06386437 -0.40672236 0.32541649 -0.00027163 0.00039154 0.00034044 -S 0.45898969 4.10580095 2.85368152 0.00050167 0.00018455 0.00044704 -Na 1.76166698 1.84949508 0.32757318 0.00033748 -0.00018305 -0.00084914 -4 -Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.0827534 stress="-0.9673134909596605 -0.014098031944019741 0.004191981091726588 -0.014098031944019741 -1.0457640829407364 -0.11770889065640773 0.004191981091726588 -0.11770889065640773 -0.13003399700463286" free_energy=-12.09878939 pbc="T T T" -Li 3.92679416 0.99828936 1.77676331 1.97304506 2.78321288 0.65622519 -S 0.03389373 3.11955148 1.58388033 -1.77370512 -2.86353134 1.93629912 -S 2.06370574 0.63488861 1.69040375 -1.53409848 14.93531004 5.29484513 -Sc 1.98477780 2.77868899 1.31432866 1.33475854 -14.85499158 -7.88736943 -4 -Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31026151 stress="-0.34699880867840965 -5.866332012326416e-07 -0.00035624229725372364 -5.866332012326416e-07 -0.3412497710751766 -0.00022254588250199487 -0.00035624229725372364 -0.00022254588250199487 -0.19191163966459" free_energy=-21.31212766 pbc="T T T" -Li 3.98444389 0.89221866 2.01265418 0.00391575 -0.00332616 0.00535810 -S 0.01951005 2.87657427 1.54179147 -0.00410767 -0.00137339 0.00008738 -S 2.00028173 0.88911154 2.45503461 0.00213845 0.00374922 -0.00592484 -Sc 2.00493576 2.87351401 0.35589578 -0.00194653 0.00095033 0.00047936 -4 -Lattice="3.9695556 -1.7e-07 -1.7e-07 0.0 3.9695556 -1.7e-07 0.0 0.0 3.28582108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.31026151 stress="-0.34699880867840965 -5.866332012326416e-07 -0.00035624229725372364 -5.866332012326416e-07 -0.3412497710751766 -0.00022254588250199487 -0.00035624229725372364 -0.00022254588250199487 -0.19191163966459" free_energy=-21.31212766 pbc="T T T" -Li 3.98444389 0.89221866 2.01265418 0.00391575 -0.00332616 0.00535810 -S 0.01951005 2.87657427 1.54179147 -0.00410767 -0.00137339 0.00008738 -S 2.00028173 0.88911154 2.45503461 0.00213845 0.00374922 -0.00592484 -Sc 2.00493576 2.87351401 0.35589578 -0.00194653 0.00095033 0.00047936 -4 -Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.63221626 stress="-0.5779885794473828 0.14375596747566774 0.02059888459333584 0.14375596747566774 -0.5714673286661904 -0.07561495756910248 0.02059888459333584 -0.07561495756910248 -0.3431066396634315" free_energy=-13.64319199 pbc="T T T" -Li 1.54343674 2.31497366 3.34065269 0.32362254 0.67113221 5.18082778 -S 1.58850273 1.97628530 1.63325293 0.48653495 -2.30921775 -6.31920284 -S 3.37187493 1.76549884 2.17111313 -1.44203422 3.71236059 5.75302913 -Sc 0.37781553 0.00000002 1.51126214 0.63187673 -2.07427505 -4.61465408 -4 -Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49645007 stress="-0.20738283404990254 -3.993567199105144e-06 -1.5234899625368446e-07 -3.993567199105144e-06 0.07290877930903335 -1.894435332906338e-05 -1.5234899625368446e-07 -1.894435332906338e-05 -0.20738475209686447" free_energy=-20.52678752 pbc="T T T" -Li 1.72062414 3.08313666 3.10855871 -0.00139094 -0.00973594 0.00080267 -S 1.72021875 1.59501438 1.21974182 0.00133237 0.00066922 -0.00177042 -S 3.60955366 1.59499824 3.10843205 -0.00054758 0.00055911 0.00212343 -Sc -0.16876657 -0.21639146 1.21954828 0.00060615 0.00850760 -0.00115568 -4 -Lattice="3.77815531 -1.7e-07 -1.7e-07 0.0 3.77815531 -1.7e-07 0.0 0.0 3.77815531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.49645007 stress="-0.20738283404990254 -3.993567199105144e-06 -1.5234899625368446e-07 -3.993567199105144e-06 0.07290877930903335 -1.894435332906338e-05 -1.5234899625368446e-07 -1.894435332906338e-05 -0.20738475209686447" free_energy=-20.52678752 pbc="T T T" -Li 1.72062414 3.08313666 3.10855871 -0.00139094 -0.00973594 0.00080267 -S 1.72021875 1.59501438 1.21974182 0.00133237 0.00066922 -0.00177042 -S 3.60955366 1.59499824 3.10843205 -0.00054758 0.00055911 0.00212343 -Sc -0.16876657 -0.21639146 1.21954828 0.00060615 0.00850760 -0.00115568 -4 -Lattice="3.3506638 -1.5e-07 -1.5e-07 0.0 3.3506638 -1.5e-07 0.0 0.0 4.36204649" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.82671325 stress="-1.518950490642436 -0.07337947498653202 -0.003454327349525634 -0.07337947498653202 -2.041875415618348 0.03456126248574954 -0.003454327349525634 0.03456126248574954 -0.20658372354399546" free_energy=6.81480497 pbc="T T T" -Li 0.14656541 0.09884779 1.79413052 -1.44936684 0.84854348 -6.98731646 -S 1.49966725 2.00248002 2.19193012 8.69362013 3.17542599 -17.63146452 -S 3.27669890 1.80607914 2.39831016 -12.36623466 -1.52982833 6.32779323 -Sc 1.67533190 0.33506644 2.61722798 5.12198138 -2.49414114 18.29098776 -4 -Lattice="4.16908459 -0.70010192 -0.60678793 0.0 4.22745893 -0.60678793 0.0 0.0 4.27078455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.05936842 stress="-0.07953359924598895 -0.04917713856082752 0.033515973534295626 -0.04917713856082752 -0.20449465918832613 0.0603107268296996 0.033515973534295626 0.0603107268296996 -0.06401384030231881" free_energy=-18.08345872 pbc="T T T" -Sc 1.94781354 1.39418974 1.11338675 1.38381475 3.83766058 -3.02516792 -Li 3.12353550 0.02437984 2.52090655 0.30536822 -1.69585583 2.24711392 -S 0.12431485 2.51648447 2.36759017 -0.27593383 -0.14980364 1.84622067 -S 0.41690846 0.07001018 1.76899260 -1.41324914 -1.99200112 -1.06816666 -4 -Lattice="4.16908459 -0.70010192 -0.60678793 0.0 4.22745893 -0.60678793 0.0 0.0 4.27078455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.29607777 stress="0.12319497118329192 -0.005616549906655585 -0.0056350077717973405 -0.005616549906655585 -0.04867047510096835 -0.011473910829394623 -0.0056350077717973405 -0.011473910829394623 -0.046391155597369206" free_energy=-21.33755887 pbc="T T T" -Sc 2.05309752 1.78435094 0.46879881 -0.00162314 -0.00220383 0.00942979 -Li 3.43615306 -0.40492133 2.86548127 0.00115326 0.00487765 -0.00287086 -S 0.06141428 2.37720595 3.12489941 -0.00845785 -0.00025551 -0.00384218 -S 0.06190745 0.24842868 1.31169659 0.00892773 -0.00241831 -0.00271676 -4 -Lattice="3.35270783 -0.42200056 -0.36853345 0.47538348 4.54645756 -0.37052906 0.4705545 0.2803834 4.55792924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.07236041 stress="-3.5157578302368404e-05 -7.270215935483959e-06 4.2718760910282785e-07 -7.270215935483959e-06 -2.680116501672523e-06 6.875334377616703e-07 4.2718760910282785e-07 6.875334377616703e-07 -4.537383647734226e-06" free_energy=-23.08523018 pbc="T T T" -Sc 1.71538834 2.31118517 0.92777557 -0.00041625 -0.00018250 0.00086971 -Li 3.37719371 0.06516474 3.29956360 0.00045946 0.00036703 -0.00047788 -S 0.73699833 2.70626714 3.42158457 0.00047623 -0.00018085 -0.00024499 -S 0.26475855 0.28059567 1.34434379 -0.00051944 -0.00000368 -0.00014684 -4 -Lattice="4.23309032 -1.9e-07 -1.9e-07 0.0 4.23309032 -1.9e-07 0.0 0.0 4.23309032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.37152525 stress="-0.3537705103180095 0.037004946115364014 0.0053361475002244654 0.037004946115364014 -0.4102585157507749 -0.048430636443350106 0.0053361475002244654 -0.048430636443350106 -0.021204077989252355" free_energy=-15.39176772 pbc="T T T" -Sc 2.03204502 3.18015304 1.94588162 9.81623514 2.11390668 1.38921239 -Li 3.63396776 1.03061434 2.56473046 -2.51277547 3.99608031 2.89287865 -S 0.16015440 3.84165099 1.77297941 -9.16067100 -3.41080237 -2.51810983 -S 1.26992710 1.26992717 1.69323623 1.85721133 -2.69918462 -1.76398121 -4 -Lattice="4.23309032 -1.9e-07 -1.9e-07 0.0 4.23309032 -1.9e-07 0.0 0.0 4.23309032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.97802803 stress="-0.37959191503264256 7.136552769251344e-05 0.001054846486997247 7.136552769251344e-05 -0.3016323651687628 0.00013602828001021348 0.001054846486997247 0.00013602828001021348 0.010564213695459262" free_energy=-19.02711345 pbc="T T T" -Sc 2.01425998 3.38732805 1.69785550 -0.00185461 0.00245362 0.00383147 -Li 3.72240048 1.27516440 2.92322053 0.00082591 -0.00831998 0.00415711 -S -0.15663670 3.38888665 1.67854128 -0.00119134 0.00420901 -0.00207165 -S 1.51607050 1.27096638 1.67721045 0.00222004 0.00165735 -0.00591693 -4 -Lattice="4.91482713 -0.00034776 0.00181055 -0.00018904 4.88738524 0.00018227 -0.00043657 1.644e-05 3.81966784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.45239688 stress="-6.199341490228792e-06 2.961009378373773e-06 -1.4540843810570225e-07 2.961009378373773e-06 3.722592080404922e-06 -7.737786108631252e-07 -1.4540843810570225e-07 -7.737786108631252e-07 8.903200692616174e-06" free_energy=-22.50723841 pbc="T T T" -Sc 2.08200936 3.91232088 1.32255952 0.00004908 -0.00000834 0.00018239 -Li 4.13789977 1.47003777 3.23429669 -0.00018204 0.00055073 -0.00061626 -S 4.60181886 3.91151192 1.32371984 -0.00015265 -0.00042776 0.00050987 -S 2.33077641 1.46849997 1.32244685 0.00028562 -0.00011463 -0.00007600 -4 -Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.13971485 stress="-0.23275298797194882 0.006444381216126158 0.04020503301804265 0.006444381216126158 -0.17605104566384147 -0.04058883771349062 0.04020503301804265 -0.04058883771349062 -0.04821452324739852" free_energy=-15.1654109 pbc="T T T" -Sc 2.59912025 0.98660885 0.75665537 1.18257204 -1.42174113 -1.37540423 -Li 0.70184369 -0.21833571 3.38672819 -1.35475357 0.66198396 0.99136894 -S 2.70395754 -0.13630180 3.25755274 0.25301771 0.31773121 2.60975667 -S 1.58487442 1.64704995 2.62005844 -0.08083619 0.44202596 -2.22572139 -4 -Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.02738323 stress="-0.2872631425555252 0.12397853942645672 0.0007619287749876522 0.12397853942645672 -0.1317309101880511 0.0007013671997278966 0.0007619287749876522 0.0007013671997278966 -0.0076268715517135086" free_energy=-16.10690105 pbc="T T T" -Sc 2.31090865 0.80345328 0.41299277 -0.00756395 -0.00397924 0.00298526 -Li 0.68976445 -0.10238595 4.29070934 -0.00372667 -0.00007263 0.00538324 -S 2.95313501 0.07701605 2.65761956 0.00557177 0.00201196 -0.00799243 -S 1.63598779 1.50093791 2.65967306 0.00571886 0.00203991 -0.00037607 -4 -Lattice="3.16974883 -1.83005558 -1.6e-07 0.0 3.6601108 -1.6e-07 0.0 0.0 6.55014575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.02738323 stress="-0.2872631425555252 0.12397853942645672 0.0007619287749876522 0.12397853942645672 -0.1317309101880511 0.0007013671997278966 0.0007619287749876522 0.0007013671997278966 -0.0076268715517135086" free_energy=-16.10690105 pbc="T T T" -Sc 2.31090865 0.80345328 0.41299277 -0.00756395 -0.00397924 0.00298526 -Li 0.68976445 -0.10238595 4.29070934 -0.00372667 -0.00007263 0.00538324 -S 2.95313501 0.07701605 2.65761956 0.00557177 0.00201196 -0.00799243 -S 1.63598779 1.50093791 2.65967306 0.00571886 0.00203991 -0.00037607 -4 -Lattice="4.09858904 -1.8e-07 -1.8e-07 0.0 4.09858904 -1.8e-07 0.0 0.0 4.09858904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.4591697 stress="-0.24109856362597598 -0.009183458508246884 0.009052018086968705 -0.009183458508246884 -0.37614782445089096 0.053178818804294474 0.009052018086968705 0.053178818804294474 -0.12310645325202339" free_energy=-17.46078739 pbc="T T T" -Sc 1.52979287 3.01132724 0.93404615 -1.32515397 6.84477919 -7.09956477 -Li 3.37851928 2.16670247 2.30329950 3.70952275 0.78633726 2.70923849 -S 2.00506033 1.19406846 1.59134579 1.58256922 -6.40389146 -0.65762355 -S 0.40985890 0.00000002 2.45915345 -3.96693800 -1.22722499 5.04794982 -4 -Lattice="4.09858904 -1.8e-07 -1.8e-07 0.0 4.09858904 -1.8e-07 0.0 0.0 4.09858904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.88265477 stress="-0.03864526234260227 9.225119008801854e-06 -0.06471942007131802 9.225119008801854e-06 -0.2197086167342981 9.439957994423882e-06 -0.06471942007131802 9.439957994423882e-06 -0.03824274309370824" free_energy=-22.88265537 pbc="T T T" -Sc 1.48109716 3.64267132 0.44649925 0.00441641 0.00048369 -0.00538110 -Li 3.79476773 1.59258370 2.76020984 -0.00026660 0.00211280 -0.00046521 -S 2.21290880 1.59341849 1.18633692 0.00119479 -0.00193386 -0.00021332 -S -0.16554238 -0.45657539 2.89479883 -0.00534461 -0.00066262 0.00605964 -4 -Lattice="3.71565868 -5.53e-06 0.00012492 9.22e-06 4.99141777 4.12e-06 -0.0001025 -8.46e-06 3.71553453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.59336048 stress="3.2365907308088967e-06 6.473693265366116e-08 2.5796344462549286e-06 6.473693265366116e-08 3.0179943566930873e-06 -4.6039243765252677e-07 2.5796344462549286e-06 -4.6039243765252677e-07 -1.302239074589797e-05" free_energy=-24.61402663 pbc="T T T" -Sc 1.66016338 4.43567963 0.72325398 -0.00045428 0.00001364 -0.00046411 -Li 3.51712709 1.94014734 2.58032755 0.00025112 -0.00000326 0.00025405 -S 1.65965316 1.94000549 0.72277301 -0.00009744 -0.00000815 -0.00010417 -S 3.51757969 4.43573902 2.58072685 0.00030060 -0.00000222 0.00031423 -4 -Lattice="4.52876331 0.30890195 0.33234511 0.0 4.53928602 0.33234511 0.0 0.0 4.55143613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.18725934 stress="-0.055942132850026416 -0.003428846269930542 -0.004916331606478527 -0.003428846269930542 -0.03569314091691433 0.00872468513054463 -0.004916331606478527 0.00872468513054463 0.02774370416652631" free_energy=-16.19764636 pbc="T T T" -Sc 2.84417440 3.15494268 2.02402303 -0.82149883 -3.53706489 3.96673872 -S 0.84465752 1.35199447 3.76394739 0.57381660 1.26753385 -1.55117840 -S 3.17013432 3.84766018 4.59481018 0.32736773 1.13368710 -2.15618005 -Na 0.47507452 4.39655664 1.94337296 -0.07968549 1.13584394 -0.25938027 -4 -Lattice="4.52876331 0.30890195 0.33234511 0.0 4.53928602 0.33234511 0.0 0.0 4.55143613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.28297319 stress="-0.04107700280705531 0.008563093695094318 -0.0015597172106732067 0.008563093695094318 -0.039934512562074705 -0.0016759731949272992 -0.0015597172106732067 -0.0016759731949272992 0.13940886217555273" free_energy=-17.37051683 pbc="T T T" -Sc 2.41691815 2.67814673 1.91643308 -0.00595880 -0.00312813 -0.00100183 -S 1.32703290 1.50863847 4.08579781 0.00568014 0.00647309 0.00481197 -S 3.41700336 3.74786561 4.28433955 0.00293311 0.00095771 0.00248788 -Na 0.17308630 4.81650315 2.03958317 -0.00265445 -0.00430266 -0.00629801 -4 -Lattice="5.91663622 -0.34038654 0.14569164 -0.74218691 5.88051586 0.14507664 -0.09355626 -0.1005258 3.59576847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.76949647 stress="-1.2207617903096045e-05 -1.5347290480198225e-05 -1.5156943176386163e-05 -1.5347290480198225e-05 -1.7950730042259273e-05 -1.3525574970117553e-05 -1.5156943176386163e-05 -1.3525574970117553e-05 7.111444426339742e-06" free_energy=-20.76956676 pbc="T T T" -Sc 2.69360841 3.01797420 1.40878349 0.00044007 -0.00007540 0.00069688 -S 1.49068405 1.72552175 3.14199325 -0.00033957 0.00029517 -0.00006638 -S 3.80697588 4.20617743 3.27177715 -0.00025439 0.00010974 0.00029477 -Na 0.10560222 0.24873315 1.26405084 0.00015389 -0.00032951 -0.00092527 -4 -Lattice="2.91317052 -1.68192001 -1.5e-07 0.0 3.36383968 -1.5e-07 0.0 0.0 5.29529252" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.83602607 stress="-1.48595276027136 0.29619552525553866 -0.04564525377575651 0.29619552525553866 -1.4747093758553491 -0.004128311132574979 -0.04564525377575651 -0.004128311132574979 -0.32540367682414256" free_energy=0.82244337 pbc="T T T" -Li 1.60938105 -0.47153140 0.61690169 0.20046827 0.18601193 -0.67743891 -S 2.02260969 1.29474046 2.76841388 2.48290707 -17.01764171 -4.23764192 -S 0.31426223 0.77950945 2.38210168 -3.87304454 8.42353968 -15.17531489 -Sc 0.87395116 2.52287981 3.17717565 1.18966920 8.40809010 20.09039572 -4 -Lattice="2.70945668 -1.40825145 0.57462233 0.0 3.41856209 -1.75199571 0.0 0.0 5.98818759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.6051198 stress="-0.841130339847985 -0.06718164775507378 0.029335732733717847 -0.06718164775507378 -0.7963881402993446 0.05207823347736619 0.029335732733717847 0.05207823347736619 -0.5968309461303556" free_energy=-4.62220218 pbc="T T T" -Li 0.96539643 0.67082575 4.92141928 -0.91494612 2.47033690 3.84459034 -S 1.81858451 0.17597936 3.28627893 -13.29614570 -16.57537802 -5.93996995 -S 1.86099663 1.64378121 2.39311700 9.67325053 1.85692921 -15.77334091 -Sc 0.54189134 2.33278754 3.56139694 4.53784129 12.24811191 17.86872052 -4 -Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.59936786 stress="-0.6064196559333542 -0.01455277889297734 -0.0726253183946098 -0.01455277889297734 -0.5200935446017962 0.0001622968383286997 -0.0726253183946098 0.0001622968383286997 -0.1729265416016736" free_energy=-14.61445741 pbc="T T T" -Li 0.68004419 1.35007463 1.29986762 -1.06648331 1.75353248 -0.48460447 -S 2.53937949 0.45466556 1.21639537 -4.75296633 -3.16512750 -2.45815374 -S 2.18897842 2.88184531 1.77499593 6.05307382 -3.78928640 2.04843550 -Sc 0.38146706 3.74408201 1.52772084 -0.23362418 5.20088143 0.89432271 -4 -Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.77591001 stress="-0.4948428565785249 -8.954068991992124e-08 2.0596980115414753e-08 -8.954068991992124e-08 -0.4931256100750613 -1.0448910427641162e-07 2.0596980115414753e-08 -1.0448910427641162e-07 -0.13671079202281167" free_energy=-15.85749112 pbc="T T T" -Li 0.49404222 1.55739186 1.45458949 -0.00092754 -0.00465234 -0.00015478 -S 2.40138614 0.45532051 1.45436528 -0.00371254 0.00562604 -0.00231952 -S 2.40083584 2.65812701 1.45564627 0.00344165 0.00236132 0.00699360 -Sc 0.49360491 3.75982814 1.45437872 0.00119843 -0.00333502 -0.00451930 -4 -Lattice="3.8146706 -2.20240139 -1.9e-07 0.0 4.40480234 -1.9e-07 0.0 0.0 3.05544133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.77591001 stress="-0.4948428565785249 -8.954068991992124e-08 2.0596980115414753e-08 -8.954068991992124e-08 -0.4931256100750613 -1.0448910427641162e-07 2.0596980115414753e-08 -1.0448910427641162e-07 -0.13671079202281167" free_energy=-15.85749112 pbc="T T T" -Li 0.49404222 1.55739186 1.45458949 -0.00092754 -0.00465234 -0.00015478 -S 2.40138614 0.45532051 1.45436528 -0.00371254 0.00562604 -0.00231952 -S 2.40083584 2.65812701 1.45564627 0.00344165 0.00236132 0.00699360 -Sc 0.49360491 3.75982814 1.45437872 0.00119843 -0.00333502 -0.00451930 -16 -Lattice="4.24207088 -2.9763636 -0.39654311 0.0 11.56217064 -5.49825084 0.0 0.0 7.06322433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.92360868 stress="-0.03005916887986586 0.02457650119144717 -0.01301615900473387 0.02457650119144717 -0.03345177246016646 -0.013241457923288654 -0.01301615900473387 -0.013241457923288654 -0.029254064602813108" free_energy=-72.06002273 pbc="T T T" -Sc 1.96291051 7.22003272 0.65462181 1.64063817 -0.75262945 -0.68964784 -Sc 3.53505905 3.30078233 -0.72516992 -0.40345485 -2.60634276 0.64052341 -Sc 2.47454133 -1.73621209 0.35728519 0.26905273 1.48283712 0.72137435 -Sc 3.18155316 0.65826996 4.21405021 -0.42536255 -0.08440457 -1.47008723 -S 2.12103544 0.43884668 1.82836345 -0.23418705 -0.17171252 -0.22719158 -S 2.47454133 -1.73621209 2.71169335 -0.08309018 1.31071046 -0.53815989 -S 2.82804727 7.65089975 -4.25763575 0.85213674 0.10107038 -1.25444979 -S 3.53505905 3.30078233 3.39504432 0.53505976 -2.09891345 1.28348701 -S 2.12103544 5.25641770 2.48043572 -1.73637900 0.38906266 -3.76226543 -S 2.82804727 4.76035709 -2.29447097 -0.14101083 1.27569229 0.87429321 -S 3.18155316 7.40286946 -1.93627285 -0.23730754 0.11684946 1.60102873 -S 2.82804727 -1.98424241 5.03305617 0.76205711 0.44256124 3.25255379 -Li 1.41402361 4.78896413 0.06170371 -0.11546047 -1.05383184 0.25185419 -Li 1.06051772 2.14645176 -1.47369849 -0.27682180 -0.40964169 0.25193051 -Li 0.00000000 8.67162798 -0.00347396 -0.33821632 1.76413417 -0.92314778 -Li 0.35350589 -0.24803029 -0.03304526 -0.06765393 0.29455849 -0.01209568 -16 -Lattice="4.24207088 -2.9763636 -0.39654311 0.0 11.56217064 -5.49825084 0.0 0.0 7.06322433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.92360868 stress="-0.03005916887986586 0.02457650119144717 -0.01301615900473387 0.02457650119144717 -0.03345177246016646 -0.013241457923288654 -0.01301615900473387 -0.013241457923288654 -0.029254064602813108" free_energy=-72.06002273 pbc="T T T" -Sc 1.96291051 7.22003272 0.65462181 1.64063817 -0.75262945 -0.68964784 -Sc 3.53505905 3.30078233 -0.72516992 -0.40345485 -2.60634276 0.64052341 -Sc 2.47454133 -1.73621209 0.35728519 0.26905273 1.48283712 0.72137435 -Sc 3.18155316 0.65826996 4.21405021 -0.42536255 -0.08440457 -1.47008723 -S 2.12103544 0.43884668 1.82836345 -0.23418705 -0.17171252 -0.22719158 -S 2.47454133 -1.73621209 2.71169335 -0.08309018 1.31071046 -0.53815989 -S 2.82804727 7.65089975 -4.25763575 0.85213674 0.10107038 -1.25444979 -S 3.53505905 3.30078233 3.39504432 0.53505976 -2.09891345 1.28348701 -S 2.12103544 5.25641770 2.48043572 -1.73637900 0.38906266 -3.76226543 -S 2.82804727 4.76035709 -2.29447097 -0.14101083 1.27569229 0.87429321 -S 3.18155316 7.40286946 -1.93627285 -0.23730754 0.11684946 1.60102873 -S 2.82804727 -1.98424241 5.03305617 0.76205711 0.44256124 3.25255379 -Li 1.41402361 4.78896413 0.06170371 -0.11546047 -1.05383184 0.25185419 -Li 1.06051772 2.14645176 -1.47369849 -0.27682180 -0.40964169 0.25193051 -Li 0.00000000 8.67162798 -0.00347396 -0.33821632 1.76413417 -0.92314778 -Li 0.35350589 -0.24803029 -0.03304526 -0.06765393 0.29455849 -0.01209568 -4 -Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.66136204 stress="-0.6456694740517838 -0.11069386314690133 -0.12235105790154345 -0.11069386314690133 -0.47188664171275374 -0.08886930323506066 -0.12235105790154345 -0.08886930323506066 -0.48547917111761174" free_energy=-12.67281495 pbc="T T T" -Li 0.76879961 1.49780531 4.06270114 4.00734226 0.27751150 1.27692732 -S 0.10379994 1.24126654 2.28045830 1.49159614 -4.56964924 6.81583992 -S 2.17893491 1.90025711 2.54135115 -6.35690539 -5.31293307 0.71680265 -Sc 3.27008644 0.53842784 1.33329326 0.85796699 9.60507081 -8.80956989 -4 -Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46797608 stress="-0.4076614253326646 -0.003871230480758742 -0.037737137813064765 -0.003871230480758742 -0.2160185791109504 -0.013832964937993934 -0.037737137813064765 -0.013832964937993934 -0.057357690742056794" free_energy=-18.48910731 pbc="T T T" -Li 1.23602809 1.42016116 4.75911615 0.00225121 -0.00811354 0.00189951 -S -0.16404785 1.01559849 2.20417555 -0.00291724 0.00831322 0.00323077 -S 1.98276766 1.89808679 2.51584936 -0.00225995 -0.00216430 -0.00142276 -Sc 3.26687305 0.84391039 0.73866274 0.00292597 0.00196462 -0.00370752 -4 -Lattice="4.08760805 -1.03955611 0.74171026 0.0 2.93217037 1.40193128 0.0 0.0 4.40059081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46797608 stress="-0.4076614253326646 -0.003871230480758742 -0.037737137813064765 -0.003871230480758742 -0.2160185791109504 -0.013832964937993934 -0.037737137813064765 -0.013832964937993934 -0.057357690742056794" free_energy=-18.48910731 pbc="T T T" -Li 1.23602809 1.42016116 4.75911615 0.00225121 -0.00811354 0.00189951 -S -0.16404785 1.01559849 2.20417555 -0.00291724 0.00831322 0.00323077 -S 1.98276766 1.89808679 2.51584936 -0.00225995 -0.00216430 -0.00142276 -Sc 3.26687305 0.84391039 0.73866274 0.00292597 0.00196462 -0.00370752 +Lattice="6.62066405 -2.9e-07 -2.9e-07 0.0 7.11023859 -3.1e-07 0.0 0.0 3.30167664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.440784454345703 pbc="T T T" +Li 0.24413109 1.97679243 0.91377843 -0.60721833 0.03459561 -10.53260612 +Li 4.76429950 5.92848573 2.04522914 -0.83724761 -2.85514808 1.52743304 +Li 4.15638159 2.44862805 2.01641806 -4.93045282 2.09371734 2.09889197 +S 1.32413281 4.97716710 1.98100627 1.17671561 2.36884093 1.04356825 +S 2.64826562 0.00000010 1.32067077 -0.11275578 -3.65314007 -2.33390212 +S 1.98619922 2.84409549 1.98100620 16.34871864 36.53260422 1.78984618 +S 0.00000000 0.00000000 1.98100598 -3.95483088 -6.92971230 1.75491107 +S 5.95859765 4.26614339 1.32067110 -1.72455931 30.60900497 -17.31805801 +S 3.31033203 4.26614329 1.32067099 4.10698032 3.69368410 -1.98362136 +Sc 4.63446484 0.71102408 1.32067088 0.41218078 0.27373862 -4.13454342 +Sc 1.32413281 1.42204780 1.98100610 -9.68218994 -36.72564316 7.34094954 +Sc 5.95859765 2.84409567 1.98100636 -0.19532689 -25.44255066 20.74713516 12 -Lattice="5.01338816 -2.2e-07 -2.2e-07 0.0 7.42643777 -3.2e-07 0.0 0.0 4.30409826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.94277804 stress="-0.8049007418645764 0.18677787539464766 0.02901323564863243 0.18677787539464766 -0.7811625580924219 0.05386385334777194 0.02901323564863243 0.05386385334777194 -0.15313837131607208" free_energy=-14.98556055 pbc="T T T" -Li 1.90180955 3.73845495 0.11802885 -0.16772559 -0.27128099 -1.70266865 -Li 2.27111923 6.29607480 2.52786730 -4.36700139 -0.17738070 7.06719713 -Li 4.67453752 0.09761609 2.10349895 5.72913360 4.99723960 -0.21065498 -S 4.51204934 3.71321906 2.15204950 4.80800870 -5.15897209 0.36038123 -S 2.00535526 1.48528761 1.72163945 -11.35793675 7.41638364 -6.06831264 -S 2.00535526 3.71321895 2.15204940 2.68472395 -2.33839761 2.01649403 -S 0.50133882 2.22793138 2.58245910 2.58789668 -4.86683743 5.39276938 -S 3.50937171 2.22793147 2.58245922 -1.56735978 -5.11230667 5.77341250 -S 1.00267763 5.19850647 1.72163960 6.83924740 1.16309745 -9.94248619 -Sc 3.50937171 5.19850658 1.72163970 -2.63802386 11.66885501 -5.68825243 -Sc 3.00803290 0.00000017 1.72163943 6.35095680 -9.00529942 -5.50249193 -Sc 4.51204934 5.94115039 2.58245941 -8.90191977 1.68489921 8.50461256 +Lattice="6.62066405 -2.9e-07 -2.9e-07 0.0 7.11023859 -3.1e-07 0.0 0.0 3.30167664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.89890480041504 pbc="T T T" +Li 0.87239762 1.43480402 1.08480852 0.03451542 0.07751707 0.06404951 +Li 4.29265697 5.02618509 2.65383458 0.23125425 -0.25465044 -0.17441958 +Li 2.68005917 3.83925747 1.52457116 0.22301552 0.40258896 0.10787088 +S 0.93909333 5.53116740 1.88872641 -0.04693067 0.00145805 0.19617397 +S 3.23353663 6.02258881 0.92031353 -0.86245799 0.25391400 0.33021855 +S 1.44241382 3.07640742 3.29662574 -0.67115217 -0.31681007 -0.20320880 +S -0.22141798 0.85170342 2.71710053 0.71762061 -0.13221180 0.15203103 +S 5.69928775 5.65677787 1.03514526 0.91831571 -0.99151301 -0.05559725 +S 4.14333246 2.67244386 -0.51585670 0.08390200 0.29337049 0.08170331 +Sc 4.69911992 0.85663828 1.08857922 -0.14270926 -0.04347079 -0.25845450 +Sc 2.24597083 0.39125834 2.68018981 -0.29844409 0.29351175 0.05561075 +Sc 6.28308420 3.43562968 1.78910191 -0.18692824 0.41629565 -0.29597798 12 -Lattice="5.01338816 -2.2e-07 -2.2e-07 0.0 7.42643777 -3.2e-07 0.0 0.0 4.30409826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.89792895 stress="-0.20181616986056572 -0.03708569226302369 0.009394770254782638 -0.03708569226302369 -0.18077882545519666 0.02007346084225173 0.009394770254782638 0.02007346084225173 -0.1630216084164196" free_energy=-56.00856583 pbc="T T T" -Li 1.81479813 3.86329902 0.77494679 -0.10800313 0.10110925 0.08049727 -Li 1.83521030 6.61910444 3.08382866 0.08430340 -0.01679024 -0.04664449 -Li 5.11173374 0.34630890 1.43370488 -0.02088588 0.20518917 -0.36927581 -S 4.08290191 3.43295594 1.85475058 0.01100838 -0.12935952 0.09422743 -S 1.32569379 1.96597579 1.14203487 -0.06074194 -0.39401918 -0.04676854 -S 2.52963630 4.31806819 3.04506275 -0.20379766 0.11374048 0.05979144 -S 1.26436882 1.52860279 3.26158554 0.16605590 0.17686915 0.21402216 -S 3.88794163 0.57012263 3.16076317 -0.22687151 -0.17165478 0.09915256 -S 0.87990226 5.86804210 0.95672160 0.06116389 0.08607406 -0.20768427 -Sc 3.38158742 5.61235813 0.89998862 0.44447639 -1.06671617 0.26655420 -Sc 2.78540242 0.01878238 0.92200827 -0.31294538 1.52229838 -0.09030193 -Sc 4.51389166 5.69427770 3.15203408 0.16623755 -0.42674060 -0.05357000 -4 -Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.94037529 stress="-0.9295855291511691 0.0035118799182018373 0.1575741377588825 0.0035118799182018373 -0.5465769584958359 0.04502105293109517 0.1575741377588825 0.04502105293109517 -0.29637074772873884" free_energy=-10.95980025 pbc="T T T" -Li 3.13771299 -0.22050801 1.77916647 2.66254482 5.91208944 2.60629026 -S 3.03061504 2.56937944 1.19171333 9.49200550 -0.92001819 -8.64561787 -S 1.54275040 2.28391008 1.78577852 -14.74516002 -9.63584857 9.12965368 -Sc 1.15235787 -0.22177132 1.17516976 2.59060970 4.64377732 -3.09032607 -4 -Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49229281 stress="-0.5318699062869262 -0.0005529708887885428 -0.0011481652872212477 -0.0005529708887885428 0.07819828098442816 7.879356018624536e-06 -0.0011481652872212477 7.879356018624536e-06 -0.2870498549032379" free_energy=-17.51822477 pbc="T T T" -Li 3.13044138 -0.00816279 2.20976703 -0.00094301 -0.00466087 -0.00535619 -S 3.09726611 2.21551006 0.75191881 0.00067082 -0.00445088 0.00698740 -S 1.20284985 2.20901795 2.22261403 0.00072072 0.00770205 0.00317314 -Sc 1.43287896 -0.00535507 0.74752824 -0.00044853 0.00140970 -0.00480434 -4 -Lattice="3.8411929 -2.21771406 -1.9e-07 0.0 4.43542766 -1.9e-07 0.0 0.0 2.93792341" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.49229281 stress="-0.5318699062869262 -0.0005529708887885428 -0.0011481652872212477 -0.0005529708887885428 0.07819828098442816 7.879356018624536e-06 -0.0011481652872212477 7.879356018624536e-06 -0.2870498549032379" free_energy=-17.51822477 pbc="T T T" -Li 3.13044138 -0.00816279 2.20976703 -0.00094301 -0.00466087 -0.00535619 -S 3.09726611 2.21551006 0.75191881 0.00067082 -0.00445088 0.00698740 -S 1.20284985 2.20901795 2.22261403 0.00072072 0.00770205 0.00317314 -Sc 1.43287896 -0.00535507 0.74752824 -0.00044853 0.00140970 -0.00480434 -4 -Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.0911163 stress="-0.10026116225550157 -0.029842517728242715 -0.03487881832409772 -0.029842517728242715 -0.0708207273635933 0.024112273234089626 -0.03487881832409772 0.024112273234089626 0.030993608042542222" free_energy=-19.10764993 pbc="T T T" -Sc 1.16853113 0.10532026 1.07197724 0.55616387 -0.01765612 -0.16233585 -Li 1.63652692 2.96001077 3.44187846 -2.23469205 -1.58550327 -1.33864630 -S 0.27407252 4.86489860 3.48969128 0.30261115 0.51773571 3.50875124 -S 2.37602741 0.85237428 3.19638640 1.37591702 1.08542368 -2.00776909 -4 -Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.663972 stress="-0.045855282280498996 0.021895842346322174 -0.013065648186494873 0.021895842346322174 0.05441470338424252 0.03275890975352822 -0.013065648186494873 0.03275890975352822 0.03233797582449407" free_energy=-22.69334618 pbc="T T T" -Sc 1.26450920 -0.07882608 1.11230479 0.00418306 0.00251182 -0.00047012 -Li 1.02422616 2.28161244 3.67584252 -0.00430625 0.00072606 -0.00297784 -S 0.26561959 5.11765993 4.14690568 0.00024133 -0.00414984 0.00546543 -S 2.90080303 1.46215767 2.26488033 -0.00011814 0.00091196 -0.00201747 -4 -Lattice="2.64003046 -0.94708254 1.02342088 0.0 5.18517331 -0.09101709 0.0 0.0 5.68826897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.663972 stress="-0.045855282280498996 0.021895842346322174 -0.013065648186494873 0.021895842346322174 0.05441470338424252 0.03275890975352822 -0.013065648186494873 0.03275890975352822 0.03233797582449407" free_energy=-22.69334618 pbc="T T T" -Sc 1.26450920 -0.07882608 1.11230479 0.00418306 0.00251182 -0.00047012 -Li 1.02422616 2.28161244 3.67584252 -0.00430625 0.00072606 -0.00297784 -S 0.26561959 5.11765993 4.14690568 0.00024133 -0.00414984 0.00546543 -S 2.90080303 1.46215767 2.26488033 -0.00011814 0.00091196 -0.00201747 -4 -Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.58029087 stress="-1.0709789650302204 -0.030572335168354992 0.013851850683552304 -0.030572335168354992 -0.9218673192363188 -0.02843899174939203 0.013851850683552304 -0.02843899174939203 -0.11067243982218518" free_energy=-9.59596928 pbc="T T T" -Li 2.02097933 2.59958022 1.54275517 1.52874266 -1.16098011 -2.85694805 -S 0.49405378 3.50771187 1.77035172 -2.90534119 1.45408025 -1.99494219 -S 0.21604493 1.60104724 1.59334109 1.80791726 -1.70658080 -4.42367744 -Sc 2.04257018 0.78618577 2.27495845 -0.43131874 1.41348066 9.27556768 -4 -Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.9349763 stress="-0.15695498085250803 0.00018612133402065435 -0.0002872508086968585 0.00018612133402065435 -0.6261807410777568 0.0058943583106864424 -0.0002872508086968585 0.0058943583106864424 -0.07912431753416833" free_energy=-17.00905949 pbc="T T T" -Li 2.04492111 2.62617696 0.81043871 -0.00408045 0.00675865 0.00488065 -S 0.32384835 3.59157134 1.61739007 -0.00636765 -0.00094651 -0.00672741 -S 0.36094697 1.62622420 1.61847144 0.00727568 -0.00151175 0.00093697 -Sc 2.04393183 0.65055259 3.13510621 0.00317241 -0.00430039 0.00090979 -4 -Lattice="3.40428364 -1.96546434 -1.7e-07 0.0 3.93092828 -1.7e-07 0.0 0.0 3.79159672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.9349763 stress="-0.15695498085250803 0.00018612133402065435 -0.0002872508086968585 0.00018612133402065435 -0.6261807410777568 0.0058943583106864424 -0.0002872508086968585 0.0058943583106864424 -0.07912431753416833" free_energy=-17.00905949 pbc="T T T" -Li 2.04492111 2.62617696 0.81043871 -0.00408045 0.00675865 0.00488065 -S 0.32384835 3.59157134 1.61739007 -0.00636765 -0.00094651 -0.00672741 -S 0.36094697 1.62622420 1.61847144 0.00727568 -0.00151175 0.00093697 -Sc 2.04393183 0.65055259 3.13510621 0.00317241 -0.00430039 0.00090979 -4 -Lattice="3.92686247 -0.0546813 0.21116546 0.0 2.921759 1.1591306 0.0 0.0 4.52886492" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.51297554 stress="-1.617671729441329 -0.1574062493647392 0.1258225808271637 -0.1574062493647392 -0.07617635160539225 -0.0749273453322881 0.1258225808271637 -0.0749273453322881 -0.5916100453561182" free_energy=-4.53175492 pbc="T T T" -Li 2.71905618 0.30540626 2.33936147 2.06177806 1.99417361 0.74672402 -S 0.54653235 2.57621518 2.03508706 -47.74588245 -8.30141745 -3.64287489 -S 1.95830428 2.71324798 1.75438854 44.46461471 4.86836886 -10.66371879 -Sc 0.78537249 0.01093626 2.75955204 1.21948967 1.43887498 13.55986966 -4 -Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.56581994 stress="-1.0003066075634999 0.1439163561098944 -0.019690937616008434 0.1439163561098944 -0.7164128033255596 0.07244200298094876 -0.019690937616008434 0.07244200298094876 -0.23956752540699663" free_energy=-8.57970791 pbc="T T T" -Li 1.96015506 3.04608988 2.96142097 -2.73419131 -1.06120329 5.62509043 -S 3.42066359 2.45834289 1.73068244 0.00915937 6.47535341 0.30462549 -S 2.81477715 0.61175282 2.20286738 8.47658788 -3.40509207 3.33837476 -Sc 1.50335180 1.87918980 1.50335196 -5.75155594 -2.00905805 -9.26809068 -4 -Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.32215365 stress="-0.10907561462402286 8.490033385462818e-05 -5.816233291025689e-05 8.490033385462818e-05 -0.3089051352109207 2.447482973532602e-07 -5.816233291025689e-05 2.447482973532602e-07 -0.308815441123431" free_energy=-21.3259034 pbc="T T T" -Li 1.48515877 2.93765956 3.03936742 0.00021657 0.00745214 -0.00265020 -S 3.90235375 2.93878967 1.15922827 0.00368575 -0.00123528 0.00714929 -S 2.82637321 1.05934894 3.03940525 -0.00501588 -0.00217513 -0.00316603 -Sc 1.48506188 1.05957721 1.16032180 0.00111356 -0.00404173 -0.00133306 -4 -Lattice="3.75837951 -1.6e-07 -1.6e-07 0.0 3.75837951 -1.6e-07 0.0 0.0 3.75837951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.32215365 stress="-0.10907561462402286 8.490033385462818e-05 -5.816233291025689e-05 8.490033385462818e-05 -0.3089051352109207 2.447482973532602e-07 -5.816233291025689e-05 2.447482973532602e-07 -0.308815441123431" free_energy=-21.3259034 pbc="T T T" -Li 1.48515877 2.93765956 3.03936742 0.00021657 0.00745214 -0.00265020 -S 3.90235375 2.93878967 1.15922827 0.00368575 -0.00123528 0.00714929 -S 2.82637321 1.05934894 3.03940525 -0.00501588 -0.00217513 -0.00316603 -Sc 1.48506188 1.05957721 1.16032180 0.00111356 -0.00404173 -0.00133306 -4 -Lattice="3.66801702 -1.6e-07 -1.6e-07 0.0 3.66801702 -1.6e-07 0.0 0.0 3.66801702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.16426646 stress="-1.4111569251903544 -0.10626650210698169 -0.19561657387904383 -0.10626650210698169 -1.2865336100590292 -0.14972780806788816 -0.19561657387904383 -0.14972780806788816 -0.1914887350352229" free_energy=-3.17647993 pbc="T T T" -Li 2.65147650 3.58481667 2.50136124 -0.24652397 3.07273820 3.21375892 -S 0.58846716 0.67647420 1.75389368 1.49540690 -25.50099534 -4.38978523 -S 3.40473032 2.08937952 1.59615670 -17.53279605 8.62171444 -10.68797032 -Sc 1.46720681 2.20081026 2.20081038 16.28391312 13.80654270 11.86399663 -4 -Lattice="2.90607739 -1.3e-07 -1.3e-07 0.0 3.89893072 -1.7e-07 0.0 0.0 4.86499116" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.03115955 stress="-1.3600873639461362 0.3967925290986746 -0.08130965182537259 0.3967925290986746 -1.227881731776672 0.010305389459344182 -0.08130965182537259 0.010305389459344182 -0.34571239682266125" free_energy=-0.06294637 pbc="T T T" -Li 2.79249873 3.09713842 4.18141411 -1.29865874 -0.50691700 3.52720414 -S 1.19866919 1.29862928 2.51179196 0.36343019 14.35495671 12.44223280 -S 0.77140642 3.06064530 2.49328095 13.47707609 -14.80681562 5.52350671 -Sc 2.61546965 0.38989319 1.94599657 -12.54184754 0.95877590 -21.49294365 -16 -Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.23848743 stress="-0.06896588537462699 0.0100006241584024 -0.004680372708381991 0.0100006241584024 -0.04379618895260315 -0.017738578731606468 -0.004680372708381991 -0.017738578731606468 -0.03617501737795924" free_energy=-73.34309348 pbc="T T T" -Sc 0.69089638 4.35879006 3.14594732 -0.66515347 2.17620698 -3.05885750 -Sc 1.51875387 1.77410722 4.34769718 0.22017744 -5.07703447 -2.24185691 -Sc 0.00000000 3.64619873 0.31690805 -1.93167945 -0.38112316 -2.56514211 -Sc 2.02500514 1.96034309 7.27836489 3.55814798 -0.16643584 1.71923438 -S 3.03750775 4.35848084 8.76581849 -0.61813753 -0.48989371 -0.11745418 -S 3.54375902 2.11391755 9.66523735 -0.72456157 0.32730301 -2.02696519 -S 4.55626162 2.48638932 11.88661927 0.53690911 0.10544001 1.74370006 -S 4.05001035 5.13608578 11.93240076 -0.20599778 0.38129115 0.98656532 -S 1.51875387 2.58437362 1.68815604 0.56971307 -1.29718848 2.08138894 -S 1.01250260 3.61353732 5.23304313 0.75739627 5.66701213 2.79415907 -S 0.50625127 3.02216820 8.63708206 0.28203936 1.34881505 2.68342758 -S 0.00000000 2.02566598 6.54597870 -4.44425562 -2.56830773 -1.80118524 -Li 4.05001035 1.48988705 4.33558558 0.51743146 0.02076541 0.19311036 -Li 1.01250260 1.18273817 10.48170141 0.94121559 0.62019759 -0.66907017 -Li 4.55626162 1.67612292 7.26625328 0.88241787 -0.27716017 0.82302465 -Li 3.54375902 4.13958348 3.47137870 0.32433727 -0.38988778 -0.54407907 -16 -Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.23848743 stress="-0.06896588537462699 0.0100006241584024 -0.004680372708381991 0.0100006241584024 -0.04379618895260315 -0.017738578731606468 -0.004680372708381991 -0.017738578731606468 -0.03617501737795924" free_energy=-73.34309348 pbc="T T T" -Sc 0.69089638 4.35879006 3.14594732 -0.66515347 2.17620698 -3.05885750 -Sc 1.51875387 1.77410722 4.34769718 0.22017744 -5.07703447 -2.24185691 -Sc 0.00000000 3.64619873 0.31690805 -1.93167945 -0.38112316 -2.56514211 -Sc 2.02500514 1.96034309 7.27836489 3.55814798 -0.16643584 1.71923438 -S 3.03750775 4.35848084 8.76581849 -0.61813753 -0.48989371 -0.11745418 -S 3.54375902 2.11391755 9.66523735 -0.72456157 0.32730301 -2.02696519 -S 4.55626162 2.48638932 11.88661927 0.53690911 0.10544001 1.74370006 -S 4.05001035 5.13608578 11.93240076 -0.20599778 0.38129115 0.98656532 -S 1.51875387 2.58437362 1.68815604 0.56971307 -1.29718848 2.08138894 -S 1.01250260 3.61353732 5.23304313 0.75739627 5.66701213 2.79415907 -S 0.50625127 3.02216820 8.63708206 0.28203936 1.34881505 2.68342758 -S 0.00000000 2.02566598 6.54597870 -4.44425562 -2.56830773 -1.80118524 -Li 4.05001035 1.48988705 4.33558558 0.51743146 0.02076541 0.19311036 -Li 1.01250260 1.18273817 10.48170141 0.94121559 0.62019759 -0.66907017 -Li 4.55626162 1.67612292 7.26625328 0.88241787 -0.27716017 0.82302465 -Li 3.54375902 4.13958348 3.47137870 0.32433727 -0.38988778 -0.54407907 -16 -Lattice="6.07501549 2.23483056 2.40843062 0.0 4.86159831 0.42254407 0.0 0.0 10.91986064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.23848743 stress="-0.06896588537462699 0.0100006241584024 -0.004680372708381991 0.0100006241584024 -0.04379618895260315 -0.017738578731606468 -0.004680372708381991 -0.017738578731606468 -0.03617501737795924" free_energy=-73.34309348 pbc="T T T" -Sc 0.69089638 4.35879006 3.14594732 -0.66515347 2.17620698 -3.05885750 -Sc 1.51875387 1.77410722 4.34769718 0.22017744 -5.07703447 -2.24185691 -Sc 0.00000000 3.64619873 0.31690805 -1.93167945 -0.38112316 -2.56514211 -Sc 2.02500514 1.96034309 7.27836489 3.55814798 -0.16643584 1.71923438 -S 3.03750775 4.35848084 8.76581849 -0.61813753 -0.48989371 -0.11745418 -S 3.54375902 2.11391755 9.66523735 -0.72456157 0.32730301 -2.02696519 -S 4.55626162 2.48638932 11.88661927 0.53690911 0.10544001 1.74370006 -S 4.05001035 5.13608578 11.93240076 -0.20599778 0.38129115 0.98656532 -S 1.51875387 2.58437362 1.68815604 0.56971307 -1.29718848 2.08138894 -S 1.01250260 3.61353732 5.23304313 0.75739627 5.66701213 2.79415907 -S 0.50625127 3.02216820 8.63708206 0.28203936 1.34881505 2.68342758 -S 0.00000000 2.02566598 6.54597870 -4.44425562 -2.56830773 -1.80118524 -Li 4.05001035 1.48988705 4.33558558 0.51743146 0.02076541 0.19311036 -Li 1.01250260 1.18273817 10.48170141 0.94121559 0.62019759 -0.66907017 -Li 4.55626162 1.67612292 7.26625328 0.88241787 -0.27716017 0.82302465 -Li 3.54375902 4.13958348 3.47137870 0.32433727 -0.38988778 -0.54407907 -16 -Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.89124564 stress="-0.02363263664470019 -0.019013151106143017 -0.004833030503299677 -0.019013151106143017 -0.06163779382243749 0.020877282969775316 -0.004833030503299677 0.020877282969775316 -0.11784992093176348" free_energy=-59.02939862 pbc="T T T" -Sc 1.09809930 1.27045695 2.96390568 0.81539684 -1.05818518 -1.63099243 -Sc 4.94938163 1.38102671 -2.64587839 -0.68587039 2.55857838 0.02375997 -Sc 0.89988758 2.29474312 5.71168680 -1.22476187 -0.21831374 0.58567521 -Sc 0.00000000 7.06518082 -2.52973214 1.23096887 -16.19357442 28.15726510 -S 1.79977511 3.30490794 -0.70454530 0.13934296 0.25412919 -0.78926339 -S 4.94938163 -2.47270827 -4.41299209 0.35358946 -0.30787027 -0.77183672 -S 2.69966269 -2.75010812 6.00588629 -0.31438587 -0.83519260 -0.63882118 -S 1.79977511 -1.19111625 -0.76453527 -1.44386913 1.34914662 0.89693384 -S 4.04949404 -0.27142719 -1.58714372 -1.22894558 -2.76708891 -0.12953932 -S 1.79977511 3.30490794 1.41484100 0.15817023 -0.96536429 2.53811843 -S 3.59955028 -2.38223249 2.00323992 0.96571552 0.08330483 -0.35009922 -S 4.94938163 0.73873757 0.47416944 -0.99343592 -3.23816127 -3.80416267 -Li 3.14960646 2.57214302 -4.70719155 0.40095683 1.50779932 -0.25515994 -Li 0.00000000 0.00000000 0.00000000 1.32994480 19.52499742 -23.46503484 -Li 1.79977511 -1.83340539 3.76843679 1.64465654 -0.70229734 -0.46581263 -Li 4.49943781 -2.65664602 -0.29228260 -1.14747328 1.00809226 0.09896978 -16 -Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.89124564 stress="-0.02363263664470019 -0.019013151106143017 -0.004833030503299677 -0.019013151106143017 -0.06163779382243749 0.020877282969775316 -0.004833030503299677 0.020877282969775316 -0.11784992093176348" free_energy=-59.02939862 pbc="T T T" -Sc 1.09809930 1.27045695 2.96390568 0.81539684 -1.05818518 -1.63099243 -Sc 4.94938163 1.38102671 -2.64587839 -0.68587039 2.55857838 0.02375997 -Sc 0.89988758 2.29474312 5.71168680 -1.22476187 -0.21831374 0.58567521 -Sc 0.00000000 7.06518082 -2.52973214 1.23096887 -16.19357442 28.15726510 -S 1.79977511 3.30490794 -0.70454530 0.13934296 0.25412919 -0.78926339 -S 4.94938163 -2.47270827 -4.41299209 0.35358946 -0.30787027 -0.77183672 -S 2.69966269 -2.75010812 6.00588629 -0.31438587 -0.83519260 -0.63882118 -S 1.79977511 -1.19111625 -0.76453527 -1.44386913 1.34914662 0.89693384 -S 4.04949404 -0.27142719 -1.58714372 -1.22894558 -2.76708891 -0.12953932 -S 1.79977511 3.30490794 1.41484100 0.15817023 -0.96536429 2.53811843 -S 3.59955028 -2.38223249 2.00323992 0.96571552 0.08330483 -0.35009922 -S 4.94938163 0.73873757 0.47416944 -0.99343592 -3.23816127 -3.80416267 -Li 3.14960646 2.57214302 -4.70719155 0.40095683 1.50779932 -0.25515994 -Li 0.00000000 0.00000000 0.00000000 1.32994480 19.52499742 -23.46503484 -Li 1.79977511 -1.83340539 3.76843679 1.64465654 -0.70229734 -0.46581263 -Li 4.49943781 -2.65664602 -0.29228260 -1.14747328 1.00809226 0.09896978 -16 -Lattice="5.39932539 -5.50021623 -3.53039367 0.0 7.70746996 -3.53039367 0.0 0.0 8.4775452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.89124564 stress="-0.02363263664470019 -0.019013151106143017 -0.004833030503299677 -0.019013151106143017 -0.06163779382243749 0.020877282969775316 -0.004833030503299677 0.020877282969775316 -0.11784992093176348" free_energy=-59.02939862 pbc="T T T" -Sc 1.09809930 1.27045695 2.96390568 0.81539684 -1.05818518 -1.63099243 -Sc 4.94938163 1.38102671 -2.64587839 -0.68587039 2.55857838 0.02375997 -Sc 0.89988758 2.29474312 5.71168680 -1.22476187 -0.21831374 0.58567521 -Sc 0.00000000 7.06518082 -2.52973214 1.23096887 -16.19357442 28.15726510 -S 1.79977511 3.30490794 -0.70454530 0.13934296 0.25412919 -0.78926339 -S 4.94938163 -2.47270827 -4.41299209 0.35358946 -0.30787027 -0.77183672 -S 2.69966269 -2.75010812 6.00588629 -0.31438587 -0.83519260 -0.63882118 -S 1.79977511 -1.19111625 -0.76453527 -1.44386913 1.34914662 0.89693384 -S 4.04949404 -0.27142719 -1.58714372 -1.22894558 -2.76708891 -0.12953932 -S 1.79977511 3.30490794 1.41484100 0.15817023 -0.96536429 2.53811843 -S 3.59955028 -2.38223249 2.00323992 0.96571552 0.08330483 -0.35009922 -S 4.94938163 0.73873757 0.47416944 -0.99343592 -3.23816127 -3.80416267 -Li 3.14960646 2.57214302 -4.70719155 0.40095683 1.50779932 -0.25515994 -Li 0.00000000 0.00000000 0.00000000 1.32994480 19.52499742 -23.46503484 -Li 1.79977511 -1.83340539 3.76843679 1.64465654 -0.70229734 -0.46581263 -Li 4.49943781 -2.65664602 -0.29228260 -1.14747328 1.00809226 0.09896978 -4 -Lattice="3.2750854 -1.89087169 -1.7e-07 0.0 3.78174301 -1.7e-07 0.0 0.0 5.58439344" Properties=species:S:1:pos:R:3:forces:R:3 energy=21.30984963 stress="-1.540190370808087 -1.2954070986965687 0.01231157059335365 -1.2954070986965687 -1.9907365688480778 -0.1657639844459775 0.01231157059335365 -0.1657639844459775 -0.39551013271158075" free_energy=21.28979804 pbc="T T T" -Sc 2.16623171 0.28209228 2.36563907 -7.37183684 -23.50193523 -27.97650966 -Li 1.47395320 2.27433780 3.40117667 -4.13134003 1.35833653 2.11906019 -S 0.43225602 0.41654537 3.23044211 65.71913588 97.74546286 -6.76124234 -S 2.94757686 1.32361023 3.35063650 -54.21595901 -75.60186416 32.61869181 -4 -Lattice="3.9906123 1.06367262 1.52750781 0.0 4.12993777 1.52750781 0.0 0.0 4.40336986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57275775 stress="-0.12431664548977547 0.030608116148588858 0.013199974538038147 0.030608116148588858 -0.014811120847682263 -0.04176513380065919 0.013199974538038147 -0.04176513380065919 -0.04363294611994379" free_energy=-20.58568975 pbc="T T T" -Sc 3.23035061 0.86774831 5.11959408 -0.29492888 -1.01492645 -2.77406154 -Li 1.76615242 0.58809992 2.56245309 -1.48872391 -0.58383129 0.60602388 -S 3.53810352 1.92989768 2.69528093 -0.09076796 1.53676028 3.31889678 -S 1.19718369 3.21005822 1.96784480 1.87442075 0.06199747 -1.15085913 -4 -Lattice="3.9906123 1.06367262 1.52750781 0.0 4.12993777 1.52750781 0.0 0.0 4.40336986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.42074576 stress="-0.07928535873065712 -0.009865214592950327 0.054660673394592074 -0.009865214592950327 0.00891050830767434 0.04631642421105038 0.054660673394592074 0.04631642421105038 -0.05716208713260984" free_energy=-22.42077341 pbc="T T T" -Sc 3.23561232 0.91145861 5.25600029 0.00336920 -0.00192220 0.00088037 -Li 1.50582694 0.33222855 2.44627510 0.00118007 0.00640668 0.00069149 -S 3.41392948 1.98993616 3.17607154 -0.00707770 -0.00456065 0.00114617 -S 1.57642147 3.36218081 1.46682596 0.00252843 0.00007617 -0.00271803 -4 -Lattice="4.53029049 1.06627842 1.24843125 0.10887583 3.27986255 1.37542119 -0.40974468 -0.24665148 4.77614628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.98937238 stress="-1.8431176448733262e-06 -2.028178390455765e-06 -8.184865407318269e-07 -2.028178390455765e-06 -7.77981643108495e-06 3.5220399091720414e-06 -8.184865407318269e-07 3.5220399091720414e-06 8.245314423202448e-06" free_energy=-23.99075679 pbc="T T T" -Sc 3.43867448 3.89658551 6.89886579 0.00013709 -0.00048333 -0.00039413 -Li 1.60319187 3.54892881 3.72209843 0.00000860 0.00089556 0.00030939 -S 3.74346331 1.72286404 3.19056099 -0.00007553 -0.00021416 -0.00003526 -S 1.51167413 2.52320320 5.83713762 -0.00007016 -0.00019807 0.00012000 -4 -Lattice="4.0380387 -1.8e-07 -1.8e-07 0.0 4.0380387 -1.8e-07 0.0 0.0 4.0380387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.45412099 stress="-0.1550387690378162 -0.05699396789625156 0.13850620558874155 -0.05699396789625156 -0.3169759207174171 0.08665192486124187 0.13850620558874155 0.08665192486124187 -0.37047128252540784" free_energy=-15.47123657 pbc="T T T" -Sc 0.08753870 1.82422242 0.69788433 6.15059692 4.02572638 -14.77131700 -Li 1.70793919 3.72709406 1.89448353 -0.99677826 0.40382535 -0.11891499 -S 3.30259620 1.18394602 2.29002428 -6.71374643 -4.58558363 11.97469203 -S 3.63423483 3.23043112 2.42282352 1.55992777 0.15603190 2.91553995 -4 -Lattice="4.0380387 -1.8e-07 -1.8e-07 0.0 4.0380387 -1.8e-07 0.0 0.0 4.0380387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61002909 stress="-0.030733118965007432 2.7015024085414494e-05 0.0003236676551559378 2.7015024085414494e-05 -0.34481614682665085 4.511687354662965e-06 0.0003236676551559378 4.511687354662965e-06 0.004208560562213891" free_energy=-18.66125726 pbc="T T T" -Sc 0.54486968 1.98659270 0.31105554 0.00192420 0.00103035 0.00065040 -Li 1.39635431 4.00643069 2.33562961 -0.00409119 -0.00457779 -0.00658359 -S 3.39554265 0.97826657 2.32917735 0.00174400 0.00293575 0.00226253 -S 3.39554228 2.99440365 2.32935316 0.00042299 0.00061168 0.00367066 -4 -Lattice="3.32355041 0.00074978 0.00078316 -0.0037982 6.00855658 -0.00157861 -0.00068416 0.0007696 3.35259979" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.56368718 stress="2.2980212994005513e-05 1.5583612740231544e-06 3.8092866421634407e-06 1.5583612740231544e-06 2.124509842304647e-06 -1.2408919055424032e-05 3.8092866421634407e-06 -1.2408919055424032e-05 -1.2788752334788782e-05" free_energy=-22.5915133 pbc="T T T" -Sc 0.96390846 2.95643124 0.25766518 0.00014528 -0.00001305 0.00012861 -Li 0.96189751 5.96103545 1.93688026 -0.00075004 -0.00001309 -0.00011487 -S 2.62729282 1.58516954 1.93523753 0.00029636 0.00002160 0.00091095 -S 2.62350885 4.32921913 1.93320357 0.00030840 0.00000454 -0.00092468 -4 -Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.1669772 stress="-0.34637486407266393 0.009853360593988265 0.11061204887730192 0.009853360593988265 -0.591876928191911 -0.004977054262605802 0.11061204887730192 -0.004977054262605802 -0.383311065145459" free_energy=-9.19935502 pbc="T T T" -Sc 0.19667278 0.42995959 1.72797151 4.82335533 1.10932251 -13.38877058 -Li 1.89779526 2.55700087 2.69192337 -0.49309903 -3.36399957 -2.19081323 -S 2.83956128 0.59141598 3.52073434 -9.23881340 5.18630998 12.52806043 -S 0.33138364 2.31968549 3.67898538 4.90855709 -2.93163292 3.05152338 -4 -Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.39927558 stress="-0.15958681846345416 1.074038890381991e-07 3.0707675646542555e-05 1.074038890381991e-07 -0.15950790235747772 1.390036511010859e-05 3.0707675646542555e-05 1.390036511010859e-05 0.01648732529052268" free_energy=-16.4603172 pbc="T T T" -Sc 0.48776596 0.64612477 1.38093085 0.00005646 -0.00071860 -0.00894973 -Li 2.14463362 2.30281579 2.45381785 0.00128123 0.00176133 0.00026687 -S 2.14498087 0.64619028 3.89298838 -0.00024782 -0.00376392 0.00015059 -S 0.48803246 2.30293109 3.89187751 -0.00108987 0.00272119 0.00853227 -4 -Lattice="3.31383638 -1.4e-07 -1.4e-07 0.0 3.31383638 -1.4e-07 0.0 0.0 6.13164207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.39927558 stress="-0.15958681846345416 1.074038890381991e-07 3.0707675646542555e-05 1.074038890381991e-07 -0.15950790235747772 1.390036511010859e-05 3.0707675646542555e-05 1.390036511010859e-05 0.01648732529052268" free_energy=-16.4603172 pbc="T T T" -Sc 0.48776596 0.64612477 1.38093085 0.00005646 -0.00071860 -0.00894973 -Li 2.14463362 2.30281579 2.45381785 0.00128123 0.00176133 0.00026687 -S 2.14498087 0.64619028 3.89298838 -0.00024782 -0.00376392 0.00015059 -S 0.48803246 2.30293109 3.89187751 -0.00108987 0.00272119 0.00853227 -4 -Lattice="4.25346519 0.57714078 -1.7660866 0.0 5.93616227 1.37726787 0.0 0.0 3.35663191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.36020689 stress="-0.042240005615740414 0.01785207231754408 -0.019939157415771475 0.01785207231754408 -0.0011405250434172358 0.03293848914338122 -0.019939157415771475 0.03293848914338122 -0.07907691869622868" free_energy=-15.40417311 pbc="T T T" -Na 0.85365213 0.14424352 1.61695212 0.09261756 -1.92036152 1.52906301 -S 2.48049933 1.14452341 -0.03461512 0.51081216 0.10120734 -0.92357020 -S 0.00000000 1.78084868 0.41318036 -1.74287305 4.17457543 -1.02691705 -Sc 2.29640838 3.69942413 0.33566318 1.13944334 -2.35542125 0.42142424 -4 -Lattice="4.25346519 0.57714078 -1.7660866 0.0 5.93616227 1.37726787 0.0 0.0 3.35663191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.07108691 stress="0.002740322647953596 0.014527270494296807 -0.0023647744704377105 0.014527270494296807 -0.039190366739122504 0.00517836497692577 -0.0023647744704377105 0.00517836497692577 -0.06304647725390153" free_energy=-21.07113797 pbc="T T T" -Na 0.34184581 -0.22850942 2.22492951 -0.00159035 -0.00752756 -0.00561433 -S 2.59919687 1.02691643 -1.12985505 -0.00462174 0.00456536 -0.00366154 -S 0.06653321 3.17060185 0.66745510 0.00253943 0.00236001 0.00655123 -Sc 2.62298395 2.80003088 0.56865098 0.00367266 0.00060219 0.00272464 -4 -Lattice="3.09788048 0.99474075 -1.89463031 0.7113524 7.30645649 1.26774156 0.06091826 -0.14410103 3.76183515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.43411163 stress="-7.625532567002241e-06 5.141405693391579e-06 -2.6856464787580555e-06 5.141405693391579e-06 3.674707222391146e-06 -1.5755254241193333e-06 -2.6856464787580555e-06 -1.5755254241193333e-06 -4.753433486126675e-06" free_energy=-22.43411562 pbc="T T T" -Na 1.08763487 6.49607464 3.61981470 0.00094111 0.00030762 0.00005114 -S 1.94462574 1.65789493 2.47690270 -0.00018360 -0.00012391 0.00026364 -S 0.12738441 4.00540812 4.47909694 -0.00026040 0.00005416 -0.00028616 -Sc 2.55344711 3.42628187 0.66126582 -0.00049711 -0.00023787 -0.00002861 -4 -Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.13210846 stress="-0.48281649192568227 0.03903098902964594 0.08817696219375518 0.03903098902964594 -0.23721776132910105 -0.03692752642992505 0.08817696219375518 -0.03692752642992505 -0.12379877433298273" free_energy=-15.14088372 pbc="T T T" -Li 1.79346556 3.84621368 1.31085380 -0.37648476 -0.38331596 -1.01984001 -S 3.07577719 0.78655337 1.57558377 1.78752111 2.70047287 0.73940458 -S 1.16857961 1.32734016 1.87971587 1.20142103 -2.89582706 0.05721558 -Sc 0.00000000 3.14227031 1.84938662 -2.61245738 0.57867016 0.22321984 -4 -Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41024774 stress="-0.4747481363760018 0.02581364013996727 0.10421466170604105 0.02581364013996727 -0.22768142349864953 -0.016356158509487597 0.10421466170604105 -0.016356158509487597 -0.10787150305794801" free_energy=-15.44378741 pbc="T T T" -Li 1.81862075 3.79051747 1.56035941 0.00507677 -0.00577878 0.00124684 -S 3.11021761 0.90678134 1.29659371 -0.00532802 0.00580748 0.00402652 -S 1.21655081 1.28322879 1.76534890 -0.00621842 -0.00539274 -0.00000881 -Sc -0.10756682 3.12184986 1.99323800 0.00646967 0.00536404 -0.00526455 -4 -Lattice="3.89066828 -2.1e-07 -0.88850063 0.0 4.48895758 -2e-07 0.0 0.0 3.0823108" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.41024774 stress="-0.4747481363760018 0.02581364013996727 0.10421466170604105 0.02581364013996727 -0.22768142349864953 -0.016356158509487597 0.10421466170604105 -0.016356158509487597 -0.10787150305794801" free_energy=-15.44378741 pbc="T T T" -Li 1.81862075 3.79051747 1.56035941 0.00507677 -0.00577878 0.00124684 -S 3.11021761 0.90678134 1.29659371 -0.00532802 0.00580748 0.00402652 -S 1.21655081 1.28322879 1.76534890 -0.00621842 -0.00539274 -0.00000881 -Sc -0.10756682 3.12184986 1.99323800 0.00646967 0.00536404 -0.00526455 -4 -Lattice="4.63266684 -2e-07 -2e-07 0.0 4.63266684 -2e-07 0.0 0.0 4.21461539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.69196321 stress="-0.00038921150259241136 0.001721020600477358 -0.01965857833094153 0.001721020600477358 -0.04854170057803405 0.001230284335952782 -0.01965857833094153 0.001230284335952782 -0.06781166093021047" free_energy=-16.70584357 pbc="T T T" -Sc 1.53596537 2.72825786 0.86238991 1.62512528 -0.13186799 0.56536179 -S 3.70613347 1.85306658 1.68584592 -0.75520924 -0.96793518 0.23803363 -S 4.16940016 3.24286661 -0.00000032 -0.76995888 1.10795703 -0.83175178 -Na 1.38979991 0.46326653 2.95023078 -0.09995716 -0.00815387 0.02835635 -4 -Lattice="4.63266684 -2e-07 -2e-07 0.0 4.63266684 -2e-07 0.0 0.0 4.21461539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.50963487 stress="0.017086744759969477 -3.3140347518919435e-05 -1.3101757775942701e-05 -3.3140347518919435e-05 -0.02868592964928627 -0.00827115730435704 -1.3101757775942701e-05 -0.00827115730435704 -0.07869303282371302" free_energy=-16.56473438 pbc="T T T" -Sc 1.55210683 2.65022276 0.85571219 0.00350214 -0.00305452 -0.00052292 -S 3.86537556 2.01987774 1.69719911 -0.00023461 0.00637173 -0.00014008 -S 3.86687738 3.28220542 -0.01668606 0.00380663 -0.00180915 -0.00585552 -Na 1.51693910 0.33515165 2.96224108 -0.00707416 -0.00150806 0.00651851 -4 -Lattice="3.52786542 -0.60898568 -0.88710478 -0.86431591 5.38043972 0.53702747 -0.59079938 -0.1782369 5.44070321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.91364166 stress="2.26814132276221e-05 -7.262794781133285e-06 -7.076061311105108e-06 -7.262794781133285e-06 2.15235508696795e-05 -6.348588456446912e-06 -7.076061311105108e-06 -6.348588456446912e-06 2.7943436084871376e-05" free_energy=-20.91369979 pbc="T T T" -Sc 0.56090518 2.84015454 1.10629095 -0.00020512 -0.00043304 -0.00048381 -S 2.38649317 1.28252773 1.76819045 0.00027793 0.00054785 0.00078841 -S 1.67265515 3.61116238 4.99865938 -0.00003496 0.00005780 -0.00010884 -Na 0.69758740 0.06066808 3.55797462 -0.00003785 -0.00017261 -0.00019576 -4 -Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.21734846 stress="-0.5732267992847246 -0.3110012989898698 0.03234553808688306 -0.3110012989898698 -1.0852929103607603 0.03696090694447362 0.03234553808688306 0.03696090694447362 -0.24127577516827042" free_energy=-10.23744835 pbc="T T T" -Li 2.36107498 0.91493915 0.41610650 1.31884521 -1.88861877 -2.78452512 -S 0.95165012 0.63478166 1.83938696 -11.66070941 -27.18466710 3.56512861 -S 1.54570453 2.04424424 1.72741676 11.67222852 26.49147252 0.81527261 -Sc 3.58768564 2.79042233 1.23812153 -1.33036432 2.58181335 -1.59587611 -4 -Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.32301996 stress="-0.6721203408662297 -0.1473369605980959 -0.00010152350738883033 -0.1473369605980959 -0.5505278155285886 2.584186378860435e-05 -0.00010152350738883033 2.584186378860435e-05 -0.178237537698815" free_energy=-14.38990524 pbc="T T T" -Li 2.52488432 0.80827848 0.14376994 0.00182730 -0.00130781 0.00463899 -S 0.88715617 0.46992424 1.69241628 -0.00177225 -0.00299788 -0.00195599 -S 1.54119182 2.27484736 1.69269438 0.00007307 0.00098553 0.00439633 -Sc 3.49288300 2.83133730 1.69215114 -0.00012811 0.00332017 -0.00707933 -4 -Lattice="3.98631738 -1.7e-07 -1.7e-07 0.0 3.98631738 -1.7e-07 0.0 0.0 3.0953031" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.32301996 stress="-0.6721203408662297 -0.1473369605980959 -0.00010152350738883033 -0.1473369605980959 -0.5505278155285886 2.584186378860435e-05 -0.00010152350738883033 2.584186378860435e-05 -0.178237537698815" free_energy=-14.38990524 pbc="T T T" -Li 2.52488432 0.80827848 0.14376994 0.00182730 -0.00130781 0.00463899 -S 0.88715617 0.46992424 1.69241628 -0.00177225 -0.00299788 -0.00195599 -S 1.54119182 2.27484736 1.69269438 0.00007307 0.00098553 0.00439633 -Sc 3.49288300 2.83133730 1.69215114 -0.00012811 0.00332017 -0.00707933 -16 -Lattice="6.54181723 -2.56733176 -1.95154133 0.0 7.02755755 -1.95154133 0.0 0.0 7.29349564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.55920138 stress="-0.10871918018191071 0.09528764899450966 0.007759874360039096 0.09528764899450966 -0.13260140171931786 -0.03000529541867598 0.007759874360039096 -0.03000529541867598 -0.059426737192344384" free_energy=-49.69996104 pbc="T T T" -Sc 6.52760500 -1.17953692 2.88067853 0.22067234 -1.80675216 2.02519195 -Sc 2.18060572 2.65800153 3.23604602 -2.05026303 1.64516081 -3.44904227 -Sc 5.45151434 0.78870588 -2.43942666 1.63875628 -0.94545099 1.69351496 -Sc 3.81606003 4.94431759 0.11164455 -2.06740531 -1.48224142 0.65081420 -S 0.00000000 4.09940855 1.90055744 0.59303998 -1.57083046 0.33269942 -S 2.18060572 5.00052069 1.97774089 0.10302077 0.31956775 0.18876152 -S 0.54515141 6.22798347 4.12637168 4.22456003 -6.08456312 -9.40985772 -S 5.99666582 -1.76775768 -1.95154133 -33.03460736 48.81053777 0.67670395 -S 4.36121151 2.38785403 3.63848635 1.27601591 1.05710323 -0.38321895 -S 5.45151434 3.13122504 -1.87435780 -0.54485842 1.16398403 1.18302406 -S 2.18060572 -0.85577724 0.56506886 1.88935553 -0.93266652 0.53468472 -S 3.81606003 2.60179836 1.36994961 -0.27636091 -0.69865538 -1.46489840 -Li 5.45151434 -0.96818351 0.47962386 0.17606952 0.75521221 -1.95539904 -Li 2.72575720 0.68716781 5.38467680 -0.47060829 -0.84434423 0.71294686 -Li 1.63545431 3.45757561 -1.62628444 0.38142943 1.29204375 1.10207547 -Li 0.00000000 0.00000000 0.00000000 27.94118354 -40.67810526 7.56199926 -16 -Lattice="6.54181723 -2.56733176 -1.95154133 0.0 7.02755755 -1.95154133 0.0 0.0 7.29349564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.55920138 stress="-0.10871918018191071 0.09528764899450966 0.007759874360039096 0.09528764899450966 -0.13260140171931786 -0.03000529541867598 0.007759874360039096 -0.03000529541867598 -0.059426737192344384" free_energy=-49.69996104 pbc="T T T" -Sc 6.52760500 -1.17953692 2.88067853 0.22067234 -1.80675216 2.02519195 -Sc 2.18060572 2.65800153 3.23604602 -2.05026303 1.64516081 -3.44904227 -Sc 5.45151434 0.78870588 -2.43942666 1.63875628 -0.94545099 1.69351496 -Sc 3.81606003 4.94431759 0.11164455 -2.06740531 -1.48224142 0.65081420 -S 0.00000000 4.09940855 1.90055744 0.59303998 -1.57083046 0.33269942 -S 2.18060572 5.00052069 1.97774089 0.10302077 0.31956775 0.18876152 -S 0.54515141 6.22798347 4.12637168 4.22456003 -6.08456312 -9.40985772 -S 5.99666582 -1.76775768 -1.95154133 -33.03460736 48.81053777 0.67670395 -S 4.36121151 2.38785403 3.63848635 1.27601591 1.05710323 -0.38321895 -S 5.45151434 3.13122504 -1.87435780 -0.54485842 1.16398403 1.18302406 -S 2.18060572 -0.85577724 0.56506886 1.88935553 -0.93266652 0.53468472 -S 3.81606003 2.60179836 1.36994961 -0.27636091 -0.69865538 -1.46489840 -Li 5.45151434 -0.96818351 0.47962386 0.17606952 0.75521221 -1.95539904 -Li 2.72575720 0.68716781 5.38467680 -0.47060829 -0.84434423 0.71294686 -Li 1.63545431 3.45757561 -1.62628444 0.38142943 1.29204375 1.10207547 -Li 0.00000000 0.00000000 0.00000000 27.94118354 -40.67810526 7.56199926 -4 -Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.41131769 stress="-0.6541865899570116 -0.09438695782771468 -0.01092724458259677 -0.09438695782771468 -0.7194422346984731 -0.03692367388962464 -0.01092724458259677 -0.03692367388962464 -0.23563757290472132" free_energy=-12.43990176 pbc="T T T" -Li 0.77062099 1.01767284 2.66969454 2.08534272 1.65957753 5.74630033 -S 3.79641431 2.41841176 1.40469684 2.85533975 -2.12667838 -3.87782890 -S 3.45723194 0.54575874 1.41808428 -1.12611814 0.33241455 -5.76094471 -Sc 1.91904392 3.07047035 2.05089915 -3.81456433 0.13468631 3.89247328 -4 -Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.09139914 stress="-0.5576162031336515 3.884988033898541e-05 5.205646426069732e-05 3.884988033898541e-05 -0.23049744836221742 -0.09277133626240466 5.205646426069732e-05 -0.09277133626240466 -0.23088378781566107" free_energy=-20.09773634 pbc="T T T" -Li 0.56678348 0.36941708 3.72331922 -0.00076693 0.00059733 0.00254952 -S 4.40482904 2.37917055 1.43864121 0.00311520 -0.00429182 -0.00157996 -S 2.48578035 1.09927546 0.20645071 0.00059050 0.00030485 -0.00326282 -Sc 2.48591825 3.20445060 2.17496360 -0.00293877 0.00338964 0.00229326 -4 -Lattice="3.83808785 -1.7e-07 -1.7e-07 0.0 3.83808785 -1.7e-07 0.0 0.0 3.41816488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.09139914 stress="-0.5576162031336515 3.884988033898541e-05 5.205646426069732e-05 3.884988033898541e-05 -0.23049744836221742 -0.09277133626240466 5.205646426069732e-05 -0.09277133626240466 -0.23088378781566107" free_energy=-20.09773634 pbc="T T T" -Li 0.56678348 0.36941708 3.72331922 -0.00076693 0.00059733 0.00254952 -S 4.40482904 2.37917055 1.43864121 0.00311520 -0.00429182 -0.00157996 -S 2.48578035 1.09927546 0.20645071 0.00059050 0.00030485 -0.00326282 -Sc 2.48591825 3.20445060 2.17496360 -0.00293877 0.00338964 0.00229326 -4 -Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.13741299 stress="-0.7562127841966823 0.07036175805867807 0.04828789298608645 0.07036175805867807 -0.6154629336356373 -0.11409159180510743 0.04828789298608645 -0.11409159180510743 -0.18288030553940787" free_energy=-13.16166306 pbc="T T T" -Li 0.68322327 3.53458354 0.84637702 -1.01605187 -1.68434030 -2.37048516 -S 2.05282034 0.92242125 1.42228440 6.32804035 -8.15034035 -5.06345205 -S 0.46046132 1.52429154 1.78467372 -3.67589062 1.29019133 3.08815531 -Sc 2.92122619 2.65985087 1.93263017 -1.63609787 8.54448932 4.34578190 -4 -Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.47610334 stress="-0.5855892356371601 0.2092618124102888 -4.931166699995327e-06 0.2092618124102888 -0.5963051298944532 -2.911589109115029e-06 -4.931166699995327e-06 -2.911589109115029e-06 -0.14753701831697583" free_energy=-14.531249 pbc="T T T" -Li 0.75225042 3.49308831 0.28874178 0.00082363 -0.00040039 -0.00077752 -S 2.09729564 0.82144138 1.89906440 0.00135179 -0.00101700 0.00008732 -S 0.38624678 1.54783465 1.89908264 0.00096919 0.00213272 0.00022182 -Sc 2.88193824 2.77878287 1.89907652 -0.00314461 -0.00071533 0.00046837 -4 -Lattice="4.17318027 -1.8e-07 -1.8e-07 0.0 3.79978676 -1.7e-07 0.0 0.0 3.22104988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.47610334 stress="-0.5855892356371601 0.2092618124102888 -4.931166699995327e-06 0.2092618124102888 -0.5963051298944532 -2.911589109115029e-06 -4.931166699995327e-06 -2.911589109115029e-06 -0.14753701831697583" free_energy=-14.531249 pbc="T T T" -Li 0.75225042 3.49308831 0.28874178 0.00082363 -0.00040039 -0.00077752 -S 2.09729564 0.82144138 1.89906440 0.00135179 -0.00101700 0.00008732 -S 0.38624678 1.54783465 1.89908264 0.00096919 0.00213272 0.00022182 -Sc 2.88193824 2.77878287 1.89907652 -0.00314461 -0.00071533 0.00046837 -4 -Lattice="3.02734078 -1.4e-07 -0.25706595 0.0 3.42441145 -1.5e-07 0.0 0.0 5.30190246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.90873791 stress="-0.968911775847079 -0.004829643267504606 0.06427838506879303 -0.004829643267504606 -0.9514702247176867 -0.14603279134929192 0.06427838506879303 -0.14603279134929192 -0.6658867869431839" free_energy=-2.92578356 pbc="T T T" -Li 0.80002088 2.33975045 1.19404215 1.47739468 0.80343802 -6.73802134 -S 1.95052054 1.02296667 3.07126134 1.52104514 0.75983204 17.69120815 -S 0.71485945 2.34742432 3.02640391 0.95167180 8.66379434 13.46084980 -Sc 0.30273408 0.68488231 2.14646760 -3.95011162 -10.22706440 -24.41403661 -4 -Lattice="3.91034008 -2.08530215 -1.49673473 0.0 4.43161873 -1.49673473 0.0 0.0 4.67754844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.12236441 stress="-0.018985196610103974 0.02564105750681043 0.05232816823162571 0.02564105750681043 0.007897445722108992 -0.03543584850941797 0.05232816823162571 -0.03543584850941797 -0.07592516118432678" free_energy=-17.12956685 pbc="T T T" -Na 0.88986538 2.32320704 2.92387665 0.34649185 1.18906264 3.43015807 -S 3.33118755 1.89729618 -0.09347020 0.46855378 1.75012256 -0.05223015 -S 0.78206802 1.79874894 0.82330507 -0.33215594 -2.00592101 -3.11591119 -Sc 2.03530882 -0.18055682 2.24530400 -0.48288969 -0.93326419 -0.26201673 -4 -Lattice="3.91034008 -2.08530215 -1.49673473 0.0 4.43161873 -1.49673473 0.0 0.0 4.67754844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.28244594 stress="0.0001104047629353599 -0.03539801485911185 0.03824605545011833 -0.03539801485911185 0.017721647371076156 0.007022849175256172 0.03824605545011833 0.007022849175256172 -0.03211728539910049" free_energy=-18.30133587 pbc="T T T" -Na 0.96883556 2.63973422 3.08581568 0.00245723 0.00340593 0.00108447 -S 3.42412143 2.08925635 -0.12153458 -0.00026040 0.00241499 0.00184534 -S 0.70606653 1.33805855 0.68150009 0.00072163 -0.00829776 -0.00160887 -Sc 1.93940621 -0.22835376 2.25323435 -0.00291845 0.00247683 -0.00132094 -4 -Lattice="3.4685278 -1.95977375 -3.35046198 0.69485105 4.92282609 -2.15956018 -1.82508952 -0.00572333 6.20110414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68413683 stress="2.2427365081671277e-06 4.074563263031731e-06 -3.252824896045319e-07 4.074563263031731e-06 2.5442138819655408e-05 -6.349612063943557e-06 -3.252824896045319e-07 -6.349612063943557e-06 1.5209946071883165e-05" free_energy=-21.70313528 pbc="T T T" -Na 2.51723820 0.79857159 -0.42966159 -0.00039095 -0.00014835 -0.00016910 -S 2.16966962 -1.66293569 0.64982253 0.00021339 -0.00047763 -0.00046581 -S 0.78109546 1.77800112 1.24379142 0.00056076 0.00026477 0.00052005 -Sc 0.43595250 -0.68286691 2.32698160 -0.00038320 0.00036121 0.00011487 -4 -Lattice="3.38936112 0.77220438 -1.38652598 0.0 3.94784942 0.09039584 0.0 0.0 6.31447662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.59306974 stress="-0.050626395122092646 0.029755909992117646 0.07670788574397853 0.029755909992117646 -0.08849688358902809 0.0002246513370169382 0.07670788574397853 0.0002246513370169382 -0.008613712178067504" free_energy=-14.60845301 pbc="T T T" -Sc 3.30589603 2.70002780 4.62005811 -0.06761657 -0.91197701 5.13264461 -S 0.69518271 3.97496818 1.89434295 -0.90206405 0.09363130 -3.87991327 -S 0.00000000 1.97392471 3.83388389 0.50364040 0.42901946 -0.78991488 -Na 1.26333199 4.02016610 5.14197711 0.46604021 0.38932625 -0.46281646 -4 -Lattice="3.38936112 0.77220438 -1.38652598 0.0 3.94784942 0.09039584 0.0 0.0 6.31447662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33736059 stress="-0.0691011585880707 0.033968206315996195 0.026958688898127255 0.033968206315996195 -0.15026528586454332 -0.010807292133219473 0.026958688898127255 -0.010807292133219473 -0.032390820697463026" free_energy=-18.33736086 pbc="T T T" -Sc 3.03365309 2.52593028 4.95763425 -0.00108446 -0.00076515 -0.00253121 -S 0.38196646 3.71744406 1.22618762 -0.00273333 0.00019830 0.00081295 -S 0.51214606 2.22713447 4.13740370 0.00467192 -0.00071474 -0.00402960 -Na 1.33664516 4.19857790 5.16903655 -0.00085413 0.00128159 0.00574786 -4 -Lattice="4.17841865 0.53169603 -1.94420097 -0.1831512 4.55873793 0.85344339 -0.40714677 0.99144335 7.92092227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.73527154 stress="0.0001463774948125869 -9.0288173052837e-06 5.268376713539422e-05 -9.0288173052837e-06 2.2170870264143104e-05 -1.532137573430756e-05 5.268376713539422e-05 -1.532137573430756e-05 5.7453110228282773e-05" free_energy=-20.73527155 pbc="T T T" -Sc 3.24353897 3.57411402 6.11240793 -0.00168778 -0.00288289 -0.00460060 -S -0.16161676 4.17173952 1.50653851 0.01425308 -0.00090581 0.00389871 -S 0.69630783 3.46615485 6.13770274 -0.01754408 0.00233522 -0.00536789 -Na 1.05893755 5.58737528 7.50620261 0.00497878 0.00145349 0.00606977 -4 -Lattice="4.46092973 -1.9e-07 -1.9e-07 0.0 3.04936884 -1.3e-07 0.0 0.0 4.01903371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.64289737 stress="-1.4935973512864784 -0.37901632827895526 0.11361270135068495 -0.37901632827895526 -1.182526116274234 0.10422497735400735 0.11361270135068495 0.10422497735400735 -0.09022277931993651" free_energy=-1.65936771 pbc="T T T" -Li 3.17396564 1.06257259 2.60077147 -0.57006655 -3.04463338 6.25658519 -S 0.57884475 0.21628930 1.64263455 24.62003272 25.74085034 -5.03512777 -S 3.79573516 2.52364185 1.80949486 -31.76682257 -18.24932782 0.95672605 -Sc 1.78437189 1.82962138 1.60761365 7.71685640 -4.44688914 -2.17818347 -16 -Lattice="5.0919926 -2.93986369 -2.6e-07 0.0 5.87972679 -2.6e-07 0.0 0.0 11.69259271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.17997796 stress="-0.0409307243899586 0.007795518463977826 0.0033262428691157695 0.007795518463977826 -0.04577088581743459 0.0057694071177898446 0.0033262428691157695 0.0057694071177898446 0.0027354667850612046" free_energy=-74.2964377 pbc="T T T" -Sc 2.50107632 2.28344423 1.34348983 0.57012435 -1.13737404 1.36127006 -Sc 1.27299815 4.65478365 -0.00000030 -0.74097069 3.87562430 1.73972291 -Sc 1.69733085 4.40979502 8.76944421 0.34031254 -0.67015727 -1.16952757 -Sc 0.00000000 2.93986340 6.82067891 -4.96937424 -0.53087225 -0.93511847 -S 1.27299815 4.65478365 5.84629605 -0.53073787 2.85187062 0.19408521 -S 4.24332715 1.46993148 4.87191328 -0.04656766 0.18360469 -0.27357385 -S 3.81899445 -2.20489777 2.92314798 -0.10717418 0.84237376 -0.39437163 -S 3.39466175 -0.97995465 4.87191345 0.50467801 -1.26043866 0.02665203 -S 1.27299815 0.24498856 1.94876538 -0.16324465 -0.21720300 -0.51590198 -S 1.27299815 2.69487469 10.71820981 0.34929373 -2.81396240 -1.21443770 -S 2.12166360 2.69487467 6.82067876 4.50455687 -1.85273239 2.12661482 -S 2.12166360 1.22494297 3.89753065 0.21309304 0.74620375 -1.15629477 -Li 3.81899445 -2.20489777 10.71820983 0.59203816 -0.20008703 -0.17269132 -Li 4.66765990 -2.69487506 7.79506161 -0.64808988 -0.40519025 -0.35387222 -Li 0.00000000 2.93986340 2.92314805 -0.25509565 -0.08478149 0.43045309 -Li 3.81899445 0.24498841 9.74382692 0.38715813 0.67312167 0.30699138 -16 -Lattice="5.0919926 -2.93986369 -2.6e-07 0.0 5.87972679 -2.6e-07 0.0 0.0 11.69259271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.17997796 stress="-0.0409307243899586 0.007795518463977826 0.0033262428691157695 0.007795518463977826 -0.04577088581743459 0.0057694071177898446 0.0033262428691157695 0.0057694071177898446 0.0027354667850612046" free_energy=-74.2964377 pbc="T T T" -Sc 2.50107632 2.28344423 1.34348983 0.57012435 -1.13737404 1.36127006 -Sc 1.27299815 4.65478365 -0.00000030 -0.74097069 3.87562430 1.73972291 -Sc 1.69733085 4.40979502 8.76944421 0.34031254 -0.67015727 -1.16952757 -Sc 0.00000000 2.93986340 6.82067891 -4.96937424 -0.53087225 -0.93511847 -S 1.27299815 4.65478365 5.84629605 -0.53073787 2.85187062 0.19408521 -S 4.24332715 1.46993148 4.87191328 -0.04656766 0.18360469 -0.27357385 -S 3.81899445 -2.20489777 2.92314798 -0.10717418 0.84237376 -0.39437163 -S 3.39466175 -0.97995465 4.87191345 0.50467801 -1.26043866 0.02665203 -S 1.27299815 0.24498856 1.94876538 -0.16324465 -0.21720300 -0.51590198 -S 1.27299815 2.69487469 10.71820981 0.34929373 -2.81396240 -1.21443770 -S 2.12166360 2.69487467 6.82067876 4.50455687 -1.85273239 2.12661482 -S 2.12166360 1.22494297 3.89753065 0.21309304 0.74620375 -1.15629477 -Li 3.81899445 -2.20489777 10.71820983 0.59203816 -0.20008703 -0.17269132 -Li 4.66765990 -2.69487506 7.79506161 -0.64808988 -0.40519025 -0.35387222 -Li 0.00000000 2.93986340 2.92314805 -0.25509565 -0.08478149 0.43045309 -Li 3.81899445 0.24498841 9.74382692 0.38715813 0.67312167 0.30699138 -4 -Lattice="4.47741929 -2e-07 -0.0336605 0.0 4.28516813 -1.9e-07 0.0 0.0 4.67817407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2253294 stress="-0.003242809083935923 -0.008456352816604526 -0.03103654091218156 -0.008456352816604526 -0.13152316859097687 -0.02019899732018359 -0.03103654091218156 -0.02019899732018359 0.05363267553304696" free_energy=-18.22533247 pbc="T T T" -Sc 2.02540105 1.37355330 0.85866988 0.47088445 4.82546811 0.32800769 -S 4.00611494 1.71406712 3.27472184 -1.25930485 -0.25539737 -0.74413720 -S 1.34322579 3.85665126 -0.01009832 -0.27905620 -3.62157153 -0.11008998 -Na 3.56847107 3.85665124 1.87126964 1.06747660 -0.94849921 0.52621950 -4 -Lattice="4.47741929 -2e-07 -0.0336605 0.0 4.28516813 -1.9e-07 0.0 0.0 4.67817407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.98031408 stress="0.02302905531200222 -6.341379513406517e-06 -0.02824683155556379 -6.341379513406517e-06 -0.2014536501280596 -4.638939242721473e-06 -0.02824683155556379 -4.638939242721473e-06 0.034676155318169026" free_energy=-18.98067101 pbc="T T T" -Sc 1.72314350 1.62858690 0.51955988 0.00377020 0.00330018 0.00159231 -S 4.32076585 1.62926148 3.15582524 -0.00083391 -0.00134339 -0.00353468 -S 1.40217352 3.77127391 0.16415277 -0.00505546 -0.00139245 0.00131800 -Na 3.49712993 3.77180063 2.15502516 0.00211917 -0.00056433 0.00062437 -4 -Lattice="3.83250898 -0.00016856 -0.02116609 0.00024022 5.20555375 0.00018999 0.02115863 -0.00015993 3.83262473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68409978 stress="-3.7509148005163555e-05 5.648378513650572e-07 -2.3544907290660675e-06 5.648378513650572e-07 -2.242808909672988e-05 -1.4560691809590534e-06 -2.3544907290660675e-06 -1.4560691809590534e-06 -2.3884314315417078e-05" free_energy=-21.70311203 pbc="T T T" -Sc 1.38422887 1.97797577 0.27767944 0.00003077 -0.00054696 0.00008835 -S 3.31353514 1.97879822 2.18614321 -0.00057316 0.00011469 -0.00057429 -S 1.38534285 4.58189491 0.27894341 0.00017991 0.00056303 0.00016138 -Na 3.31197758 4.58150049 2.18446601 0.00036248 -0.00013076 0.00032455 -4 -Lattice="4.18300668 -1.8e-07 -1.8e-07 0.0 4.18300668 -1.8e-07 0.0 0.0 4.18300668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.92081494 stress="-0.12379605755385643 -0.019125868716458556 0.0371277887267496 -0.019125868716458556 -0.06697128883107967 0.005764187225119195 0.0371277887267496 0.005764187225119195 0.0503596605845567" free_energy=-20.92699784 pbc="T T T" -Sc 1.22248052 0.93729876 4.09005545 -1.85623287 0.21930660 -0.13730696 -Li 2.49840368 3.05078036 1.60356549 0.40940589 -0.11520677 0.29553796 -S 0.40002737 2.34696201 1.86564625 1.77921711 1.47083522 -1.57050692 -S 2.92810468 0.83660146 2.50980418 -0.33239012 -1.57493505 1.41227591 -4 -Lattice="4.18300668 -1.8e-07 -1.8e-07 0.0 4.18300668 -1.8e-07 0.0 0.0 4.18300668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.50193429 stress="-0.11954414145324671 -3.768730564165277e-05 1.9826253602514185e-05 -3.768730564165277e-05 -0.02729455731176776 -0.008884563970788907 1.9826253602514185e-05 -0.008884563970788907 -0.009858149697699048" free_energy=-23.50193769 pbc="T T T" -Sc 0.71597037 0.70772216 4.29035395 0.00277029 0.00026523 -0.00702158 -Li 2.80857848 3.16989292 1.18280503 -0.00350682 0.00430699 0.00602434 -S 0.71695220 2.73392027 1.41587152 -0.00073575 -0.00239075 0.00899211 -S 2.80751516 0.56010723 3.18004087 0.00147228 -0.00218146 -0.00799487 -4 -Lattice="4.19345805 0.00021839 -9.5e-06 -0.00037596 4.99185287 -0.03055471 -2.138e-05 0.02296864 3.52475686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.61560906 stress="-7.489561290694874e-06 -2.77584876864532e-06 -9.883304870653622e-07 -2.77584876864532e-06 -1.5382636146378102e-06 -1.7082760817177443e-06 -9.883304870653622e-07 -1.7082760817177443e-06 -1.2882131552821121e-05" free_energy=-23.63494194 pbc="T T T" -Sc 0.71832032 0.85253167 0.79270350 0.00009429 -0.00029271 -0.00085580 -Li 2.81468624 3.78944674 0.77757333 -0.00013515 -0.00034161 0.00088805 -S 0.71797685 3.25753604 0.78022863 0.00013755 0.00015947 -0.00056220 -S 2.81497038 0.69155964 2.55691072 -0.00009670 0.00047484 0.00052995 -4 -Lattice="4.44329906 0.42047667 1.02145295 0.0 3.638307 0.50159866 0.0 0.0 4.3291118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.75023612 stress="-0.5907647228914052 0.14380013821132898 0.0035122883001439437 0.14380013821132898 -0.8432141099121948 -0.0390639994539109 0.0035122883001439437 -0.0390639994539109 -0.024323836263782785" free_energy=-10.77696467 pbc="T T T" -Sc 1.20543584 2.50392827 2.30778250 -21.15310850 11.50177642 -2.83734927 -Li 3.89006749 0.81987487 1.82140796 2.14061999 -1.28667512 -1.65700895 -S 1.82977388 0.77956383 2.45399203 1.70703954 -13.17397188 4.95356274 -S 3.11030934 2.47731787 2.31470980 17.30544897 2.95887059 -0.45920452 -4 -Lattice="4.44329906 0.42047667 1.02145295 0.0 3.638307 0.50159866 0.0 0.0 4.3291118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68697316 stress="-0.07606558242570506 -0.006594201577304654 0.040961824394385775 -0.006594201577304654 -0.043036601423862196 -0.021269972397290397 0.040961824394385775 -0.021269972397290397 0.0039977391985671394" free_energy=-23.68710669 pbc="T T T" -Sc 1.33883621 2.65715304 2.39189289 -0.00210973 -0.00064228 -0.00100063 -Li 3.55761701 0.93829343 0.45131731 0.00189092 -0.00595778 0.00187893 -S 1.45175679 0.53265042 3.78174976 -0.00034743 0.00276927 -0.00051965 -S 3.68737654 2.45258794 2.27293237 0.00056625 0.00383080 -0.00035865 -4 -Lattice="4.97889642 0.25274519 0.55436197 -0.18100928 3.68768099 0.19311818 -0.35565459 -0.20312679 3.69321269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.61445046 stress="-7.575007550628216e-06 -2.0532255665779343e-06 -2.570147352383586e-06 -2.0532255665779343e-06 1.688933644936632e-06 1.3434867117991092e-05 -2.570147352383586e-06 1.3434867117991092e-05 1.0301660744343324e-05" free_energy=-24.63618745 pbc="T T T" -Sc 1.33172137 2.36046024 1.53668384 0.00023669 -0.00024654 0.00062307 -Li 3.73408994 0.54056955 3.56580334 -0.00019509 0.00039918 -0.00083490 -S 1.24475064 0.41495006 3.28710130 -0.00038326 -0.00022391 0.00038505 -S 3.82122906 2.48633362 1.81502508 0.00034166 0.00007127 -0.00017322 -4 -Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.06630991 stress="-0.3598630132875798 -7.81489995388154e-06 -0.044011646883719155 -7.81489995388154e-06 -0.15144147987183013 0.09430541396525664 -0.044011646883719155 0.09430541396525664 -0.30773772343139666" free_energy=-16.10052517 pbc="T T T" -Sc 0.08282817 0.80646601 0.57085812 -1.56828196 3.32672792 -12.49230533 -Li 3.45629491 2.48346880 2.28301606 0.33461652 0.77677878 1.30754725 -S 0.92473996 0.19081437 2.20400942 1.16485556 -5.47117267 12.26287601 -S 2.69696977 0.72395417 1.65064662 0.06880988 1.36766596 -1.07811794 -4 -Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83440604 stress="-0.1758624077845488 -0.03476011579933797 0.0306717937223816 -0.03476011579933797 -0.13750099430985283 -0.00837941104976084 0.0306717937223816 -0.00837941104976084 -0.08706389595820523" free_energy=-18.90379672 pbc="T T T" -Sc -0.30159597 0.83894054 0.13652413 -0.00314393 -0.00351613 0.00076038 -Li 3.75652181 2.50944140 2.15950537 0.00160387 0.00007848 -0.00069567 -S 0.90331375 0.12339148 2.31743024 0.00151024 0.00068324 0.00008269 -S 2.80259322 0.73292993 2.09507048 0.00002982 0.00275441 -0.00014741 -4 -Lattice="4.49494962 -2e-07 -0.00550249 0.0 3.6197702 -1.6e-07 0.0 0.0 4.11836273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83440604 stress="-0.1758624077845488 -0.03476011579933797 0.0306717937223816 -0.03476011579933797 -0.13750099430985283 -0.00837941104976084 0.0306717937223816 -0.00837941104976084 -0.08706389595820523" free_energy=-18.90379672 pbc="T T T" -Sc -0.30159597 0.83894054 0.13652413 -0.00314393 -0.00351613 0.00076038 -Li 3.75652181 2.50944140 2.15950537 0.00160387 0.00007848 -0.00069567 -S 0.90331375 0.12339148 2.31743024 0.00151024 0.00068324 0.00008269 -S 2.80259322 0.73292993 2.09507048 0.00002982 0.00275441 -0.00014741 -4 -Lattice="3.99694506 -1.7e-07 -1.7e-07 0.0 3.99694506 -1.7e-07 0.0 0.0 4.63581623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.81928754 stress="-0.2002903063082819 0.13161707218939842 0.060144589153900106 0.13161707218939842 -0.29346463695446284 0.08430215248838065 0.060144589153900106 0.08430215248838065 -0.14962127709135026" free_energy=-15.84929327 pbc="T T T" -Sc 1.52997321 1.27308417 3.57372882 -2.94190855 -2.31861806 8.24132974 -Li 3.85479011 3.33219738 2.29279086 0.79998101 -4.66770247 0.62817633 -S 2.94060128 0.80818792 2.04109827 2.52800315 1.98951591 -2.76586968 -S 1.59877802 2.39816709 1.85432669 -0.38607562 4.99680462 -6.10363639 -4 -Lattice="3.99694506 -1.7e-07 -1.7e-07 0.0 3.99694506 -1.7e-07 0.0 0.0 4.63581623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.82594796 stress="-0.043277189611828346 5.784998906907031e-06 -0.00028170464737816255 5.784998906907031e-06 -0.04319125253834187 0.0006982203618983179 -0.00028170464737816255 0.0006982203618983179 0.1267167378204699" free_energy=-19.87047562 pbc="T T T" -Sc 1.47472348 0.97321849 3.85545625 0.00108083 -0.00784040 -0.00282845 -Li 3.47950207 2.95213876 2.72987206 0.00398128 0.00205511 -0.00118480 -S 3.48514672 0.94562765 1.58744329 -0.00248539 0.00650981 0.00095031 -S 1.48477036 2.94065166 1.58917305 -0.00257672 -0.00072452 0.00306295 -4 -Lattice="4.49710618 -6.87e-06 0.00053215 -6.14e-06 4.49691328 0.00116432 0.00137958 -0.00167316 3.27577973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.97337976 stress="3.390498231891314e-05 -5.393787356405794e-07 -4.601334774388939e-05 -5.393787356405794e-07 1.267737884594652e-06 2.1957498033165662e-05 -4.601334774388939e-05 2.1957498033165662e-05 2.9856577220627985e-05" free_energy=-23.01402061 pbc="T T T" -Sc 1.66892320 1.07128186 2.69297550 0.00090488 0.00006221 0.00038266 -Li 3.91669362 3.32075539 2.01912077 -0.00057380 -0.00043523 -0.00028393 -S 3.91571122 1.07243093 1.09459780 -0.00018920 -0.00018624 -0.00017495 -S 1.66757374 3.32076733 1.09492920 -0.00014188 0.00055926 0.00007621 -4 -Lattice="3.00880002 -1.3e-07 -1.3e-07 0.0 4.43152712 -1.9e-07 0.0 0.0 4.10118124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.13840557 stress="-0.9733422386736155 -0.7452913054141104 -0.04153079766372784 -0.7452913054141104 -1.208891730958405 -0.003506700464268814 -0.04153079766372784 -0.003506700464268814 -0.30498807585022025" free_energy=-1.16105766 pbc="T T T" -Li 0.31988960 2.54552398 3.38951007 1.14182478 -0.33222040 6.65643330 -S 1.67163516 4.36502454 1.89061132 14.02799098 19.60797055 2.56789006 -S 2.49666570 1.89000384 1.89059170 -17.15147467 -22.22390521 -0.01051039 -Sc 0.60176000 3.10206900 1.64047267 1.98165891 2.94815505 -9.21381296 -4 -Lattice="3.67891102 -1.6e-07 -1.6e-07 0.0 3.67891102 -1.6e-07 0.0 0.0 3.67891102" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.45774902 stress="-1.6365190483498535 0.09687523361968658 0.09372166073364788 0.09687523361968658 -1.513330814813248 -0.22042400758142436 0.09372166073364788 -0.22042400758142436 -0.13347493670405705" free_energy=2.43959105 pbc="T T T" -Li 3.56037882 1.50263943 1.80292591 2.69766067 1.16609921 -2.58387744 -S 2.42222459 3.66817445 1.68521668 39.44247637 -18.86682915 -9.65578350 -S 0.98992531 3.17537493 1.70538511 -33.58296799 -3.24842510 -2.21977143 -Sc 1.83945551 1.47156448 2.20734676 -8.55716905 20.94915504 14.45943236 -16 -Lattice="5.1791669 -2.3e-07 -2.3e-07 0.0 8.3805169 -3.7e-07 0.0 0.0 7.63918818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.81590361 stress="-0.023878682196034704 0.01161017943247222 -0.010421567562047401 0.01161017943247222 -0.04461974079006609 0.019416160956378874 -0.010421567562047401 0.019416160956378874 -0.020866123825541222" free_energy=-72.92781574 pbc="T T T" -Sc 0.30978798 7.05285839 0.24238393 -0.66203121 2.45038567 0.95387299 -Sc 3.88437518 0.69837621 6.36598992 0.33986383 -0.57178305 -1.35013360 -Sc 4.31597240 4.88863464 1.90979664 -0.00352265 -0.10106183 -0.13153053 -Sc 3.02118067 3.49188194 5.72939085 0.10064909 0.06309899 -0.71812870 -S 0.43159722 1.39675283 0.63659891 -1.04060561 -0.07960088 -1.43567277 -S 2.58958345 3.49188195 3.18299483 -0.28115399 0.50558447 -1.55773999 -S 2.15798623 1.39675275 4.45619292 0.56844047 0.61635953 1.67827415 -S 4.74756968 7.68214031 2.54639548 -0.21893840 -1.85099881 -1.04798514 -S 3.45277795 5.58701114 4.45619268 1.52765615 -0.43339941 0.93107176 -S 2.15798623 7.68214042 4.45619264 0.04221649 -0.25343770 2.48859097 -S 1.29479173 0.69837632 2.54639595 -0.34879469 -0.36459075 -1.53389812 -S 2.58958345 2.09512911 -0.00000021 0.17978691 0.98549516 0.91255350 -Li 3.02118067 6.28538754 7.00258878 0.26550710 -0.26558057 -0.70054871 -Li 0.00000000 3.49188207 3.81959394 0.67300110 -0.93874677 0.63035245 -Li 0.86319450 4.88863479 6.36598987 -1.02176002 -0.29263685 -0.20170109 -Li 2.15798623 6.28538758 1.90979667 -0.12031457 0.53091280 1.08262281 -16 -Lattice="5.1791669 -2.3e-07 -2.3e-07 0.0 8.3805169 -3.7e-07 0.0 0.0 7.63918818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.81590361 stress="-0.023878682196034704 0.01161017943247222 -0.010421567562047401 0.01161017943247222 -0.04461974079006609 0.019416160956378874 -0.010421567562047401 0.019416160956378874 -0.020866123825541222" free_energy=-72.92781574 pbc="T T T" -Sc 0.30978798 7.05285839 0.24238393 -0.66203121 2.45038567 0.95387299 -Sc 3.88437518 0.69837621 6.36598992 0.33986383 -0.57178305 -1.35013360 -Sc 4.31597240 4.88863464 1.90979664 -0.00352265 -0.10106183 -0.13153053 -Sc 3.02118067 3.49188194 5.72939085 0.10064909 0.06309899 -0.71812870 -S 0.43159722 1.39675283 0.63659891 -1.04060561 -0.07960088 -1.43567277 -S 2.58958345 3.49188195 3.18299483 -0.28115399 0.50558447 -1.55773999 -S 2.15798623 1.39675275 4.45619292 0.56844047 0.61635953 1.67827415 -S 4.74756968 7.68214031 2.54639548 -0.21893840 -1.85099881 -1.04798514 -S 3.45277795 5.58701114 4.45619268 1.52765615 -0.43339941 0.93107176 -S 2.15798623 7.68214042 4.45619264 0.04221649 -0.25343770 2.48859097 -S 1.29479173 0.69837632 2.54639595 -0.34879469 -0.36459075 -1.53389812 -S 2.58958345 2.09512911 -0.00000021 0.17978691 0.98549516 0.91255350 -Li 3.02118067 6.28538754 7.00258878 0.26550710 -0.26558057 -0.70054871 -Li 0.00000000 3.49188207 3.81959394 0.67300110 -0.93874677 0.63035245 -Li 0.86319450 4.88863479 6.36598987 -1.02176002 -0.29263685 -0.20170109 -Li 2.15798623 6.28538758 1.90979667 -0.12031457 0.53091280 1.08262281 -16 -Lattice="7.71326009 -3.4e-07 -3.4e-07 0.0 8.62681981 -3.8e-07 0.0 0.0 5.52075402" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.44420045 stress="-0.0167360724603578 -0.006502407315616723 7.085469137810553e-05 -0.006502407315616723 -0.02943000159773646 0.003658656582489061 7.085469137810553e-05 0.003658656582489061 -0.003340572506499029" free_energy=-70.61300833 pbc="T T T" -Sc 6.52954571 5.00248841 5.30874364 -0.58589852 -0.01044674 -0.84719742 -Sc 5.14217342 2.87560635 1.38018815 -1.74541261 0.26924743 0.09163433 -Sc 6.42771672 7.90791790 4.60062770 -0.10878825 0.35668171 0.72506953 -Sc 1.28554337 6.47011480 5.06069086 0.75553276 -0.06800562 0.73639323 -S 1.28554337 -0.00000006 4.14056546 -2.75325452 0.46083157 -1.89858484 -S 2.57108667 -0.00000011 0.46006270 -0.47013121 -2.00267640 1.53714749 -S 4.49940169 1.43780313 5.06069094 3.30866910 -0.22188088 -0.71419321 -S 1.92831502 2.15670487 4.14056533 -0.94963173 0.89492443 -0.40184371 -S 2.57108667 5.03231141 3.68050236 -1.54772547 0.45756711 0.34344727 -S 5.14217342 6.47011463 3.22043931 0.85222852 1.77918164 0.23780300 -S 4.49940169 4.31340971 3.22043944 1.86984235 -1.80613796 0.19103634 -S 1.28554337 3.59450823 2.30031398 -1.06785321 -0.59847810 -0.25328113 -Li 7.07048844 2.15670464 -0.00000041 1.57520169 -0.44999617 -0.16113355 -Li 3.85663005 6.47011469 -0.00000045 0.47647172 0.23202443 0.09341920 -Li 6.42771672 1.43780305 3.22043948 0.39959232 0.40209537 -0.11201335 -Li 0.64277165 7.90791816 1.84025094 -0.00884295 0.30506817 0.43229685 -16 -Lattice="8.70886317 -0.80899631 0.37615079 -0.8541548 9.28695422 -0.28639092 0.23581082 -0.18069023 5.57527649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.80314121 stress="4.2840632617474786e-05 -6.683025991637288e-05 -1.0351773821115041e-05 -6.683025991637288e-05 9.801158496595134e-05 -0.0001786057893274684 -1.0351773821115041e-05 -0.0001786057893274684 -0.00014784217727613968" free_energy=-80.05728932 pbc="T T T" -Sc 6.59512356 4.85325677 5.03293575 -0.01404803 0.00313664 -0.04778646 -Sc 5.60725794 2.18586812 1.56626646 -0.05218238 0.02750860 -0.05503418 -Sc 6.75170712 8.30376606 5.52337135 -0.01188310 -0.02365176 0.00710605 -Sc 0.89883105 7.02661227 4.22224909 -0.01479462 -0.03735546 0.06002912 -S 0.78602191 0.09463435 3.88824720 0.01019111 -0.00833359 0.03045365 -S 2.58240972 -1.69567223 1.00358022 0.01722421 -0.02718561 0.02435474 -S 6.04928739 0.70081141 5.15428980 0.02147364 0.01685640 -0.01114796 -S 1.82579712 1.87857689 4.68074222 0.00010447 -0.06161425 0.00996000 -S 1.88804264 5.11154011 2.99472319 0.02937248 0.00324812 0.04640015 -S 5.68962999 6.80830998 3.94615497 0.00341695 0.04149605 -0.04650273 -S 5.43661010 3.51753181 3.48750603 0.01533699 0.03447672 -0.07925615 -S 1.43184861 3.17128291 2.67439306 -0.05038081 0.02511114 0.02609166 -Li 8.50002909 2.49569147 0.33563270 0.05670124 0.02695321 0.05534851 -Li 3.64984991 7.18078227 -0.24882973 -0.01271316 0.00708349 -0.05551698 -Li 7.28622525 0.02805127 3.26044610 -0.00196146 0.01253887 -0.00410240 -Li -0.14474289 8.43690497 1.46686717 0.00414246 -0.04026857 0.03960296 -16 -Lattice="8.70886317 -0.80899631 0.37615079 -0.8541548 9.28695422 -0.28639092 0.23581082 -0.18069023 5.57527649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.80314121 stress="4.2840632617474786e-05 -6.683025991637288e-05 -1.0351773821115041e-05 -6.683025991637288e-05 9.801158496595134e-05 -0.0001786057893274684 -1.0351773821115041e-05 -0.0001786057893274684 -0.00014784217727613968" free_energy=-80.05728932 pbc="T T T" -Sc 6.59512356 4.85325677 5.03293575 -0.01404803 0.00313664 -0.04778646 -Sc 5.60725794 2.18586812 1.56626646 -0.05218238 0.02750860 -0.05503418 -Sc 6.75170712 8.30376606 5.52337135 -0.01188310 -0.02365176 0.00710605 -Sc 0.89883105 7.02661227 4.22224909 -0.01479462 -0.03735546 0.06002912 -S 0.78602191 0.09463435 3.88824720 0.01019111 -0.00833359 0.03045365 -S 2.58240972 -1.69567223 1.00358022 0.01722421 -0.02718561 0.02435474 -S 6.04928739 0.70081141 5.15428980 0.02147364 0.01685640 -0.01114796 -S 1.82579712 1.87857689 4.68074222 0.00010447 -0.06161425 0.00996000 -S 1.88804264 5.11154011 2.99472319 0.02937248 0.00324812 0.04640015 -S 5.68962999 6.80830998 3.94615497 0.00341695 0.04149605 -0.04650273 -S 5.43661010 3.51753181 3.48750603 0.01533699 0.03447672 -0.07925615 -S 1.43184861 3.17128291 2.67439306 -0.05038081 0.02511114 0.02609166 -Li 8.50002909 2.49569147 0.33563270 0.05670124 0.02695321 0.05534851 -Li 3.64984991 7.18078227 -0.24882973 -0.01271316 0.00708349 -0.05551698 -Li 7.28622525 0.02805127 3.26044610 -0.00196146 0.01253887 -0.00410240 -Li -0.14474289 8.43690497 1.46686717 0.00414246 -0.04026857 0.03960296 -16 -Lattice="11.31451143 -8.1e-07 -5.7446549 0.0 6.14685936 -2.7e-07 0.0 0.0 4.82150605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.67007195 stress="-0.07355888893894413 0.02333856560790979 0.019255330036332535 0.02333856560790979 -0.03559687224216423 -0.0016388207179611344 0.019255330036332535 -0.0016388207179611344 -0.025960841133252418" free_energy=-74.78108234 pbc="T T T" -Sc 1.11336275 2.45653190 1.12658412 0.44988579 -0.54258500 3.34473127 -Sc 3.77150377 1.53671457 0.09407586 0.56549465 -3.11291806 0.88444267 -Sc 10.37163552 4.09790552 -3.25697299 0.41853080 0.05512991 0.78382610 -Sc 7.54300766 4.61014398 -3.82977015 -1.69687088 0.79572649 0.56964328 -S 5.65725571 -0.00000040 1.54738645 0.87373955 -0.54997894 -3.39789292 -S 6.60013163 4.09790579 -1.34208798 -0.15951949 -1.37675344 -0.02338201 -S 4.71437980 1.53671450 -1.99181414 0.19421026 2.86804699 -0.98571503 -S 1.88575194 2.56119129 -0.95744261 0.73011369 -0.50706390 -3.58893605 -S 0.00000000 4.09790626 -0.00000018 0.42746252 0.44312498 0.91399266 -S 9.42875949 5.12238210 -0.36749873 0.68259737 1.63169611 -1.34582287 -S 7.54300766 -0.00000054 -1.41901693 -0.22353437 0.64769348 0.23831933 -S 3.77150377 5.63462083 -1.91488520 -1.86872371 -0.27730997 0.94839753 -Li 7.54300766 2.04895256 -3.02618568 -0.36496119 -0.85290080 0.89558689 -Li 0.00000000 1.02447658 3.21433734 -0.15059646 -0.25664999 0.59860400 -Li 4.71437980 3.58566760 1.22252315 0.26902487 1.53843026 0.89022855 -Li 9.42875949 2.04895242 -4.78721249 -0.14685339 -0.50368812 -0.72602337 -16 -Lattice="14.004603 -1.00711597 -5.37761687 -0.43734597 6.72781678 0.18457282 -0.43807811 0.16905747 3.67944903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.87232929 stress="8.679759659116855e-05 1.0506244930471527e-05 -0.00012402605144792286 1.0506244930471527e-05 -7.252453224662608e-05 0.00020399043136505617 -0.00012402605144792286 0.00020399043136505617 3.754401307514074e-05" free_energy=-89.00492198 pbc="T T T" -Sc 1.07825108 2.86818293 0.93941023 -0.01290121 -0.00603597 0.02887565 -Sc 4.64082218 0.86874784 -0.07344930 -0.00033307 0.02000216 0.03085004 -Sc 12.50923762 3.40770475 -3.11283218 -0.04026397 0.02588680 0.08737197 -Sc 8.44558083 4.46928198 -3.44390923 0.04418100 -0.01379737 -0.05278632 -S 6.69257467 -0.56149373 0.24318685 -0.04212120 -0.03116959 -0.00795091 -S 8.10756648 2.72173914 -1.54987764 0.15722732 0.01502332 -0.05231113 -S 5.81722868 2.51657587 -1.82605955 0.01848410 0.01984982 0.04676468 -S 2.80996367 2.61843248 -0.68676736 0.04185132 0.03390933 0.01674326 -S 0.25683106 5.09209956 0.49414108 0.00535784 -0.00735591 0.04726424 -S 11.18782074 5.48936374 -0.70169199 -0.00704927 -0.05044150 -0.00191563 -S 9.57434168 -0.65916088 -1.73535239 -0.02079385 0.01369119 -0.06404576 -S 3.54042446 6.14206320 -1.76712176 -0.00974191 0.04531340 0.04938934 -Li 8.68976188 1.07899580 -3.28348195 -0.08652171 -0.02316431 -0.08262139 -Li -0.81269750 0.58536844 2.79695943 0.02469653 -0.00526153 0.00279241 -Li 4.28563271 4.58023829 0.56351307 -0.04093101 -0.01869750 -0.06935405 -Li 11.63820955 0.90623650 -4.87845301 -0.03114090 -0.01775234 0.02093362 -16 -Lattice="14.004603 -1.00711597 -5.37761687 -0.43734597 6.72781678 0.18457282 -0.43807811 0.16905747 3.67944903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.87232929 stress="8.679759659116855e-05 1.0506244930471527e-05 -0.00012402605144792286 1.0506244930471527e-05 -7.252453224662608e-05 0.00020399043136505617 -0.00012402605144792286 0.00020399043136505617 3.754401307514074e-05" free_energy=-89.00492198 pbc="T T T" -Sc 1.07825108 2.86818293 0.93941023 -0.01290121 -0.00603597 0.02887565 -Sc 4.64082218 0.86874784 -0.07344930 -0.00033307 0.02000216 0.03085004 -Sc 12.50923762 3.40770475 -3.11283218 -0.04026397 0.02588680 0.08737197 -Sc 8.44558083 4.46928198 -3.44390923 0.04418100 -0.01379737 -0.05278632 -S 6.69257467 -0.56149373 0.24318685 -0.04212120 -0.03116959 -0.00795091 -S 8.10756648 2.72173914 -1.54987764 0.15722732 0.01502332 -0.05231113 -S 5.81722868 2.51657587 -1.82605955 0.01848410 0.01984982 0.04676468 -S 2.80996367 2.61843248 -0.68676736 0.04185132 0.03390933 0.01674326 -S 0.25683106 5.09209956 0.49414108 0.00535784 -0.00735591 0.04726424 -S 11.18782074 5.48936374 -0.70169199 -0.00704927 -0.05044150 -0.00191563 -S 9.57434168 -0.65916088 -1.73535239 -0.02079385 0.01369119 -0.06404576 -S 3.54042446 6.14206320 -1.76712176 -0.00974191 0.04531340 0.04938934 -Li 8.68976188 1.07899580 -3.28348195 -0.08652171 -0.02316431 -0.08262139 -Li -0.81269750 0.58536844 2.79695943 0.02469653 -0.00526153 0.00279241 -Li 4.28563271 4.58023829 0.56351307 -0.04093101 -0.01869750 -0.06935405 -Li 11.63820955 0.90623650 -4.87845301 -0.03114090 -0.01775234 0.02093362 -16 -Lattice="4.74402352 -2.7e-07 -1.26217713 0.0 8.16307868 -3.6e-07 0.0 0.0 9.17763714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.98689686 stress="-0.029679823312024203 -0.03247648461754411 -0.00039382501392695393 -0.03247648461754411 -0.04606538894141876 -0.022904812536632915 -0.00039382501392695393 -0.022904812536632915 -0.08442027988928198" free_energy=-74.08568875 pbc="T T T" -Sc 3.02065441 5.68018662 2.65998518 1.33607509 1.44448637 -0.24216949 -Sc 3.16268236 2.72102602 2.21776081 3.79886121 4.57900600 -1.87346932 -Sc 2.37201176 2.72102606 -0.63108868 1.03936078 3.71861786 -2.82038169 -Sc 4.34868824 6.80256529 6.49103491 0.25539233 -1.24295818 -0.24313562 -S 2.76734704 -0.00000016 -0.73626999 -0.16691706 -0.38308393 -3.55080882 -S 3.55801764 4.76179567 0.58297316 -0.07120032 -1.48551055 0.85040946 -S 3.16268236 4.76179569 6.80657929 -0.55963463 0.19054008 0.07210678 -S 3.95335292 3.40128259 4.30180721 1.21074961 2.22321205 0.02609139 -S 2.76734704 1.36051298 3.85254852 -1.09597858 -3.13763846 3.58724954 -S 1.97667648 1.36051303 1.00369902 -2.86165250 -0.27574342 0.64264677 -S 0.00000000 7.48282215 0.76480273 0.24809798 -0.65071021 -0.12125606 -S 1.58134116 -0.00000009 2.63848664 -0.63980171 -3.94226911 2.46102670 -Li 1.97667648 6.80256543 4.82771419 -0.82927377 0.32983682 0.67323734 -Li 1.97667648 1.36051303 6.35732065 -0.15695605 -0.48815085 -1.12790970 -Li 1.18600588 4.08153927 3.50847104 -1.26735155 -0.52461589 1.08664277 -Li 0.00000000 1.36051314 8.41283402 -0.23977084 -0.35501858 0.57971997 -16 -Lattice="4.83381854 0.00718122 -1.29997686 0.07092502 8.50444952 0.22877236 0.11115322 0.24475925 10.05034685" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.01477071 stress="0.0004451299880058767 -0.0005389631822044872 0.0002358159176054805 -0.0005389631822044872 0.0007429273305746142 -0.00020627938624830046 0.0002358159176054805 -0.00020627938624830046 -0.00016974684717606384" free_energy=-84.20715302 pbc="T T T" -Sc 3.45834879 6.06166247 3.41495706 0.00735811 0.01053530 0.07943604 -Sc 3.25856358 2.87104332 2.70277050 0.06976193 -0.06547391 -0.02066103 -Sc 2.66352466 3.80404118 -0.37420640 0.06067943 0.04143549 -0.01730209 -Sc 4.30519192 6.83221507 7.41869168 -0.00563277 -0.11251370 -0.09414196 -S 3.02526119 -0.32911744 -1.27610064 0.03049278 -0.03068812 -0.07456800 -S 3.85830983 5.01229748 1.26023380 -0.06911344 0.08509812 0.05528189 -S 3.10893539 4.75095595 7.43693747 -0.14779771 -0.07548369 0.01383896 -S 4.52778821 4.21032120 4.42654856 0.10613122 -0.16640161 0.03829474 -S 2.86790148 1.38306794 4.63780982 0.01998881 -0.04031630 0.00334476 -S 1.19182609 2.66275102 1.20218343 -0.03072252 0.09060461 -0.00004285 -S 0.38651385 7.59829861 0.61159040 0.12467684 -0.16186785 -0.18058842 -S 2.35644514 -0.16735235 3.27107171 -0.14450549 0.09858663 0.02548405 -Li 1.25820688 7.33384050 5.31484200 0.00208717 0.07130648 0.06036207 -Li 2.21451717 0.81673746 6.80281945 -0.05759348 0.28124845 0.03778828 -Li 0.96365413 4.37171659 3.75586306 0.03385838 -0.03616775 -0.01529386 -Li 0.32019163 1.47248635 9.68518060 0.00033073 0.01009783 0.08876742 -16 -Lattice="4.83381854 0.00718122 -1.29997686 0.07092502 8.50444952 0.22877236 0.11115322 0.24475925 10.05034685" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.01477071 stress="0.0004451299880058767 -0.0005389631822044872 0.0002358159176054805 -0.0005389631822044872 0.0007429273305746142 -0.00020627938624830046 0.0002358159176054805 -0.00020627938624830046 -0.00016974684717606384" free_energy=-84.20715302 pbc="T T T" -Sc 3.45834879 6.06166247 3.41495706 0.00735811 0.01053530 0.07943604 -Sc 3.25856358 2.87104332 2.70277050 0.06976193 -0.06547391 -0.02066103 -Sc 2.66352466 3.80404118 -0.37420640 0.06067943 0.04143549 -0.01730209 -Sc 4.30519192 6.83221507 7.41869168 -0.00563277 -0.11251370 -0.09414196 -S 3.02526119 -0.32911744 -1.27610064 0.03049278 -0.03068812 -0.07456800 -S 3.85830983 5.01229748 1.26023380 -0.06911344 0.08509812 0.05528189 -S 3.10893539 4.75095595 7.43693747 -0.14779771 -0.07548369 0.01383896 -S 4.52778821 4.21032120 4.42654856 0.10613122 -0.16640161 0.03829474 -S 2.86790148 1.38306794 4.63780982 0.01998881 -0.04031630 0.00334476 -S 1.19182609 2.66275102 1.20218343 -0.03072252 0.09060461 -0.00004285 -S 0.38651385 7.59829861 0.61159040 0.12467684 -0.16186785 -0.18058842 -S 2.35644514 -0.16735235 3.27107171 -0.14450549 0.09858663 0.02548405 -Li 1.25820688 7.33384050 5.31484200 0.00208717 0.07130648 0.06036207 -Li 2.21451717 0.81673746 6.80281945 -0.05759348 0.28124845 0.03778828 -Li 0.96365413 4.37171659 3.75586306 0.03385838 -0.03616775 -0.01529386 -Li 0.32019163 1.47248635 9.68518060 0.00033073 0.01009783 0.08876742 +Lattice="7.74150396 -0.37527864 -0.07044545 -0.38063271 7.61823939 0.31954713 -0.03548177 0.15848489 3.88109634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.70335006713867 pbc="T T T" +Li 0.74460184 1.67623560 1.02755624 0.44884285 -0.07855192 0.26201767 +Li 4.69736781 5.76273895 3.49971224 -0.14496465 -0.03147333 0.01588755 +Li 2.97435959 3.68217909 2.15653323 0.13941693 0.13581555 0.12965944 +S 0.56576072 5.92096087 2.44740717 0.24800137 0.40380701 0.11088325 +S 3.32030852 6.85860354 1.32873975 0.01056302 0.22771150 -0.01458526 +S 1.79791092 3.39324089 0.24277537 -0.17019868 0.08852264 -0.07564577 +S 7.55188071 0.75051515 2.91945045 -0.30775267 -0.20327352 0.06470466 +S 6.16689618 5.48543855 1.62458939 -0.10551280 -0.38272670 -0.29464936 +S 4.78319525 2.22648449 2.87608133 -0.12495956 0.06277233 -0.00759420 +Sc 5.71817476 0.73903803 1.01983122 -0.20000471 -0.46264175 -0.02435512 +Sc 2.33804383 0.20986224 2.94533922 0.28463337 -0.08696000 -0.04965757 +Sc 7.24603956 3.39576675 2.90033394 -0.07806439 0.32699826 -0.11666524 +16 +Lattice="5.00715495 -2.89088265 -2.5e-07 0.0 5.78176471 -2.5e-07 0.0 0.0 11.28988552" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.35559844970703 pbc="T T T" +Sc 2.31109272 2.70066846 7.11787355 -0.32028499 -0.13404490 -1.41371012 +Sc 4.58989205 -1.20453459 6.58576622 0.33759338 1.89954567 -0.24875909 +Sc 3.75536621 -0.72272081 3.76329489 2.88918638 1.07754552 0.91025680 +Sc 2.92084037 -1.20453450 0.94082359 -1.53495359 1.23292899 -1.40621853 +S 1.66905163 0.96362734 -0.00000017 -0.53064275 -1.13384283 -1.24032831 +S 2.50357748 0.96362732 2.82247115 -0.77928674 -1.03877819 -0.38448700 +S 3.75536621 2.64997525 -0.00000040 -0.16975313 -0.11478417 -1.02668440 +S 0.83452584 4.81813722 10.34906149 2.12142873 0.10207812 0.77539158 +S 4.58989205 2.64997523 7.52658993 0.10168952 -1.52519000 2.52583122 +S 2.50357748 -0.96362762 5.64494261 0.13953757 1.05028844 1.27874494 +S 2.92084037 3.13178904 2.82247103 -0.33536118 -0.11756195 0.67523712 +S 0.41726290 3.61360295 5.64494257 -1.29446888 -1.67838573 -2.18175435 +Li 3.33810332 -1.44544140 9.40823771 -0.17166862 -0.24057692 -0.09675854 +Li 0.83452584 4.81813722 2.82247111 -0.72571498 0.34487021 1.10210633 +Li 0.83452584 2.40906857 9.40823773 -0.07489278 -0.09929752 1.14039111 +Li 0.00000000 3.37269606 0.94082361 0.34759137 0.37520456 -0.40925881 +16 +Lattice="5.00715495 -2.89088265 -2.5e-07 0.0 5.78176471 -2.5e-07 0.0 0.0 11.28988552" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.35559844970703 pbc="T T T" +Sc 2.31109272 2.70066846 7.11787355 -0.32028499 -0.13404490 -1.41371012 +Sc 4.58989205 -1.20453459 6.58576622 0.33759338 1.89954567 -0.24875909 +Sc 3.75536621 -0.72272081 3.76329489 2.88918638 1.07754552 0.91025680 +Sc 2.92084037 -1.20453450 0.94082359 -1.53495359 1.23292899 -1.40621853 +S 1.66905163 0.96362734 -0.00000017 -0.53064275 -1.13384283 -1.24032831 +S 2.50357748 0.96362732 2.82247115 -0.77928674 -1.03877819 -0.38448700 +S 3.75536621 2.64997525 -0.00000040 -0.16975313 -0.11478417 -1.02668440 +S 0.83452584 4.81813722 10.34906149 2.12142873 0.10207812 0.77539158 +S 4.58989205 2.64997523 7.52658993 0.10168952 -1.52519000 2.52583122 +S 2.50357748 -0.96362762 5.64494261 0.13953757 1.05028844 1.27874494 +S 2.92084037 3.13178904 2.82247103 -0.33536118 -0.11756195 0.67523712 +S 0.41726290 3.61360295 5.64494257 -1.29446888 -1.67838573 -2.18175435 +Li 3.33810332 -1.44544140 9.40823771 -0.17166862 -0.24057692 -0.09675854 +Li 0.83452584 4.81813722 2.82247111 -0.72571498 0.34487021 1.10210633 +Li 0.83452584 2.40906857 9.40823773 -0.07489278 -0.09929752 1.14039111 +Li 0.00000000 3.37269606 0.94082361 0.34759137 0.37520456 -0.40925881 +16 +Lattice="6.82519779 -3e-07 -3e-07 0.0 6.82519779 -3e-07 0.0 0.0 6.82519779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.76905059814453 pbc="T T T" +Sc 0.34169199 4.31435889 0.94807690 -1.03711045 -1.10358477 -1.01180875 +Sc 0.56876646 5.68766478 5.11889807 0.35177624 2.28558993 -0.30777383 +Sc 2.27506591 3.41259880 5.68766455 -0.22682834 -2.39892197 3.03827882 +Sc 5.11889834 2.27506568 1.70629912 -0.20763308 -1.12465167 -0.94151592 +S 0.00000000 1.13753299 3.41259884 2.12002969 1.09232974 -0.47967908 +S 3.98136535 0.56876628 2.84383224 -1.46524620 -0.24682903 1.38084483 +S 3.41259889 1.13753284 -0.00000020 0.11976843 1.36310315 -0.27716932 +S 5.11889834 6.25643111 4.55013138 0.17706126 0.04070401 0.56061685 +S 2.84383244 4.55013176 3.98136503 -2.09195399 1.83771837 -3.08554506 +S 5.11889834 4.55013166 1.70629902 -0.88630706 1.86570394 0.80830967 +S 2.27506591 5.11889824 0.56876613 1.52014267 1.12684572 -0.76367384 +S 4.55013188 2.84383224 5.68766448 1.94932115 -1.13608992 1.53202367 +Li 0.00000000 3.98136535 3.41259872 -0.72703135 -1.16237020 0.67898703 +Li 5.68766480 -0.00000025 0.56876621 -0.60364193 -0.96895659 -0.36703646 +Li 2.27506591 2.84383234 2.27506568 0.30667359 -0.42427921 0.05788371 +Li 2.27506591 1.13753289 4.55013173 0.70097989 -1.04631162 -0.82274252 +16 +Lattice="6.82519779 -3e-07 -3e-07 0.0 6.82519779 -3e-07 0.0 0.0 6.82519779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.36568450927734 pbc="T T T" +Sc 6.45387987 4.17539616 0.03012377 -0.34212625 -0.05381904 -0.34804118 +Sc 1.27067110 6.29622743 4.69635029 0.22824109 0.30932808 -0.30673027 +Sc 2.35697497 3.45818456 5.88456017 0.50405622 -0.60835057 0.03577957 +Sc 4.58072931 2.34481035 1.95947829 -0.09975520 0.23480812 -0.00577506 +S 0.35402499 1.59314325 3.96929061 -0.00589028 0.38712132 -0.16903049 +S 3.45643407 0.38305261 2.66102419 -0.31347108 0.31609562 0.77675378 +S 3.60682287 1.38452848 6.69576452 0.21233280 0.70134044 -0.18149722 +S 5.77836397 5.64680386 5.09468531 0.13698478 0.39881676 0.45745495 +S 2.23306746 4.25624068 3.62152952 -0.00640848 -0.41648424 -0.43939543 +S 5.26376453 4.65632088 2.00775974 0.11537659 -0.22103098 -0.29362178 +S 1.74740188 5.47789848 0.22634808 -0.34227699 0.04808246 0.08088300 +S 4.73275268 2.93624868 5.57670368 0.02350271 -0.47904250 0.82692760 +Li 6.72171755 3.87090196 3.65843919 -0.15334313 0.02484915 0.05771081 +Li 6.02113038 6.74604482 1.31269253 0.06245344 -0.22246951 0.07724644 +Li 1.58684565 1.85436617 2.03966011 0.11825518 0.01123055 -0.13369679 +Li 3.32882478 1.56070418 4.40894494 -0.13793136 -0.43047616 -0.43496752 +4 +Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.07518768310547 pbc="T T T" +Sc 2.67173509 3.26576565 3.74371750 0.70167249 0.37433547 -1.12741518 +Li 1.47700243 1.52676483 1.76392691 1.69776058 -3.58530045 0.41916037 +S 0.99085942 3.35381861 1.60335268 1.14553344 2.82414961 0.23596343 +S 3.74976066 1.17308077 1.71479586 -3.54496670 0.38681602 0.47229114 +4 +Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.433210372924805 pbc="T T T" +Sc 3.15323098 3.34322693 3.42309702 -0.04781516 -0.03796940 0.08179314 +Li 1.20861206 1.22548578 1.75541918 -0.00004853 -0.01440773 -0.04895642 +S 1.22239714 3.33035875 1.82323209 0.11126247 -0.06045178 -0.01418247 +S 3.30511741 1.42035840 1.82404463 -0.06339873 0.11282940 -0.01865420 +4 +Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.433210372924805 pbc="T T T" +Sc 3.15323098 3.34322693 3.42309702 -0.04781516 -0.03796940 0.08179314 +Li 1.20861206 1.22548578 1.75541918 -0.00004853 -0.01440773 -0.04895642 +S 1.22239714 3.33035875 1.82323209 0.11126247 -0.06045178 -0.01418247 +S 3.30511741 1.42035840 1.82404463 -0.06339873 0.11282940 -0.01865420 +4 +Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.360078811645508 pbc="T T T" +Li 2.50717822 1.24515592 1.06229978 -3.04656839 0.15606278 -4.96331549 +S 0.34753715 1.66489231 1.94102715 4.43026161 -7.82181931 5.10826969 +S 3.58660035 3.10579957 1.45822082 2.62509871 5.33067608 -8.66462421 +Sc 1.84642091 3.32355771 2.21570531 -4.00879145 2.33507895 8.51967144 +4 +Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.596445083618164 pbc="T T T" +Li 2.07247073 1.41183287 0.74672504 -0.00124574 -0.00164188 -0.00453827 +S 0.71220993 1.41157476 2.59273414 -1.59868813 0.00118895 -0.00171699 +S 3.43174697 3.25789703 0.74561446 1.58630049 0.00131078 0.00688855 +Sc 2.07130896 3.25810089 2.59217941 0.01363306 -0.00085792 -0.00063348 +4 +Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.596445083618164 pbc="T T T" +Li 2.07247073 1.41183287 0.74672504 -0.00124574 -0.00164188 -0.00453827 +S 0.71220993 1.41157476 2.59273414 -1.59868813 0.00118895 -0.00171699 +S 3.43174697 3.25789703 0.74561446 1.58630049 0.00131078 0.00688855 +Sc 2.07130896 3.25810089 2.59217941 0.01363306 -0.00085792 -0.00063348 +16 +Lattice="4.81990422 -2.78277337 -2.4e-07 0.0 5.56554618 -2.4e-07 0.0 0.0 12.13883381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.19412994384766 pbc="T T T" +Sc 0.08852627 1.75339941 0.34148910 -2.93736553 3.35139847 -3.03045130 +Sc 0.40165867 3.01467081 3.03470829 0.09937496 2.43963170 1.50423241 +Sc 4.41824555 1.62328404 9.10412496 0.65189445 -1.40374410 -1.05820465 +Sc 4.41824555 -2.55087560 6.06941668 -0.74667567 1.12740958 0.14816821 +S 3.61492816 1.15948856 5.05784714 -1.54604161 -0.28664863 -1.55252409 +S 3.21326950 3.24656843 8.09255553 -3.71439314 1.96148181 -1.58266473 +S 3.61492816 -0.23189799 10.11569454 -1.56621552 -2.07582712 1.92297745 +S 0.40165867 3.47846637 11.12726419 2.73602343 0.29985666 0.42918935 +S 1.20497605 1.15948870 2.02313887 4.39666748 -3.82072210 3.10427904 +S 0.40165867 2.08707982 5.05784734 1.87621975 -0.74620533 0.60755825 +S 0.80331739 0.46379548 8.09255583 3.37865186 1.65629697 -0.78404659 +S 4.01658683 2.78277288 11.12726395 -20.65438461 0.97792804 -21.88962555 +Li 4.01658683 2.78277288 3.03470803 -0.47946483 0.77942455 0.13865772 +Li 3.61492816 1.15948856 1.01156912 -1.62176251 1.07068527 -1.15487564 +Li 1.60663472 4.17415957 6.06941660 0.76965046 -0.77146602 0.50124109 +Li 0.00000000 0.00000000 0.00000000 19.35781860 -4.55949926 22.69609070 +16 +Lattice="4.81990422 -2.78277337 -2.4e-07 0.0 5.56554618 -2.4e-07 0.0 0.0 12.13883381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.19412994384766 pbc="T T T" +Sc 0.08852627 1.75339941 0.34148910 -2.93736553 3.35139847 -3.03045130 +Sc 0.40165867 3.01467081 3.03470829 0.09937496 2.43963170 1.50423241 +Sc 4.41824555 1.62328404 9.10412496 0.65189445 -1.40374410 -1.05820465 +Sc 4.41824555 -2.55087560 6.06941668 -0.74667567 1.12740958 0.14816821 +S 3.61492816 1.15948856 5.05784714 -1.54604161 -0.28664863 -1.55252409 +S 3.21326950 3.24656843 8.09255553 -3.71439314 1.96148181 -1.58266473 +S 3.61492816 -0.23189799 10.11569454 -1.56621552 -2.07582712 1.92297745 +S 0.40165867 3.47846637 11.12726419 2.73602343 0.29985666 0.42918935 +S 1.20497605 1.15948870 2.02313887 4.39666748 -3.82072210 3.10427904 +S 0.40165867 2.08707982 5.05784734 1.87621975 -0.74620533 0.60755825 +S 0.80331739 0.46379548 8.09255583 3.37865186 1.65629697 -0.78404659 +S 4.01658683 2.78277288 11.12726395 -20.65438461 0.97792804 -21.88962555 +Li 4.01658683 2.78277288 3.03470803 -0.47946483 0.77942455 0.13865772 +Li 3.61492816 1.15948856 1.01156912 -1.62176251 1.07068527 -1.15487564 +Li 1.60663472 4.17415957 6.06941660 0.76965046 -0.77146602 0.50124109 +Li 0.00000000 0.00000000 0.00000000 19.35781860 -4.55949926 22.69609070 +4 +Lattice="3.18513743 -1.4e-07 -1.4e-07 0.0 4.37015299 -1.9e-07 0.0 0.0 4.0054911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.742652893066406 pbc="T T T" +Li 3.07959596 0.67964322 1.28037742 -0.33970261 -5.43864727 -5.35196257 +S 0.65141743 2.24226258 1.68804969 -17.06632233 4.50173187 -10.21571732 +S 1.75127469 3.25292986 2.18612529 11.74174404 5.91409397 4.16516352 +Sc 1.59256872 0.87403066 2.40329475 5.66428137 -4.97718191 11.40251350 +4 +Lattice="2.88020977 0.44667297 -1.40869902 0.0 4.28140939 -1.54665492 0.0 0.0 4.27015382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.887213706970215 pbc="T T T" +Li 0.83508661 2.05953153 2.42394170 -3.11204147 2.71463609 1.97735369 +S 2.07887072 0.95174331 1.63175027 -4.51676226 4.42596436 11.19777775 +S 0.31829365 0.19951086 2.10520998 9.89026642 -7.15225983 -11.66025829 +Sc 1.44010489 4.07660494 -1.74679952 -2.26146412 0.01166110 -1.51487434 +4 +Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.640199661254883 pbc="T T T" +Li 4.48603923 1.00599170 0.36612246 1.53447068 0.28781608 0.31910241 +S 2.68655728 1.15570603 1.88854423 0.89884102 1.52353954 2.00731134 +S 2.02817471 3.09889421 1.22156357 -9.36016846 -3.23450518 -2.57120085 +Sc 4.10812208 2.75606398 1.73156398 6.92685699 1.42315018 0.24478748 +4 +Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08502960205078 pbc="T T T" +Li 5.09364633 1.00289675 0.30278284 0.73102885 -0.20309503 0.13658503 +S 3.06792252 1.15735694 2.93831866 -0.90172839 0.38536263 0.25198734 +S 1.28947370 3.07791814 0.66261468 0.64791894 -0.36380306 -0.22816780 +Sc 3.85785072 2.77848406 1.30407810 -0.47721902 0.18153626 -0.16040444 +4 +Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08502960205078 pbc="T T T" +Li 5.09364633 1.00289675 0.30278284 0.73102885 -0.20309503 0.13658503 +S 3.06792252 1.15735694 2.93831866 -0.90172839 0.38536263 0.25198734 +S 1.28947370 3.07791814 0.66261468 0.64791894 -0.36380306 -0.22816780 +Sc 3.85785072 2.77848406 1.30407810 -0.47721902 0.18153626 -0.16040444 +4 +Lattice="3.60181207 -0.18376533 -0.17506161 0.0 3.6064969 -0.17506161 0.0 0.0 3.6107432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.64027214050293 pbc="T T T" +Li 0.05714174 0.77729500 0.73629257 -0.82261163 2.32926035 -2.66968870 +S 2.04488767 2.10062946 2.01322493 5.62027454 -3.01623607 3.71423149 +S 1.92114810 0.55268415 1.71328928 3.14719582 -0.75273943 -3.39683533 +Sc 0.36018121 2.90357404 1.96292706 -7.94485712 1.43971491 2.35229135 +4 +Lattice="4.0155421 -2.31837462 -2e-07 0.0 4.63674878 -2e-07 0.0 0.0 4.16335401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.359886169433594 pbc="T T T" +Sc 2.90441458 2.48068623 3.25096485 5.36604023 -2.57892084 5.38762331 +Li 3.56498583 -0.27611590 1.66529480 0.49240085 0.84247345 -0.92739940 +S 1.55600542 3.24946255 2.01008987 -4.73401022 3.02487755 -4.33687210 +S 1.60621684 0.92734985 2.08167709 -1.12443149 -1.28843045 -0.12335251 +4 +Lattice="4.0155421 -2.31837462 -2e-07 0.0 4.63674878 -2e-07 0.0 0.0 4.16335401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.465551376342773 pbc="T T T" +Sc 3.07307662 2.17625267 3.54688981 0.66531932 0.00719760 0.02105257 +Li 3.55230234 -0.14387490 1.46666846 0.14592884 -0.00719117 -0.31044641 +S 1.50334957 3.38413950 1.99371686 -0.38674447 0.98648244 0.16654815 +S 1.50289413 0.96486547 2.00075149 -0.42450374 -0.98648888 0.12284566 +4 +Lattice="3.47367231 -3.18447408 0.8300503 0.00220436 6.37083653 0.0062711 0.91401146 0.00295569 3.42169867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.720184326171875 pbc="T T T" +Sc 3.43851953 2.99157442 3.55935421 0.29832575 -0.00020306 -0.06426238 +Li 3.24839539 -0.19509507 1.52601219 0.12698817 0.00014700 -0.05123972 +S 1.81374009 4.46165872 2.16114744 -0.21230933 0.05087316 0.06007431 +S 1.81452183 1.51846481 2.16393206 -0.21300459 -0.05081706 0.05542785 +4 +Lattice="2.57990157 -1.48950707 -1.3e-07 0.0 2.97901383 -1.3e-07 0.0 0.0 8.92526879" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.9998359680175781 pbc="T T T" +Sc 2.42734526 0.02663315 6.35997204 7.22934580 13.56806660 20.99369240 +Li 2.27816730 -0.16825506 3.69044943 2.06231403 0.89872193 -2.26391077 +S 1.08081733 0.31628182 5.08215675 0.46223593 0.64585650 -6.30211830 +S 2.06392126 -1.19160542 5.35516153 -9.75389481 -15.11264324 -12.42766094 +4 +Lattice="4.23809746 -3.88911709 2.95147283 0.0 3.65784673 0.79326231 0.0 0.0 4.50313987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.7657012939453125 pbc="T T T" +Sc 4.15057770 -3.49632625 6.82541654 7.03101206 -12.75039959 19.23091888 +Li 0.34372894 1.81953206 2.12449759 17.86344719 3.09082294 -11.05440331 +S 0.48510861 -0.12791518 1.93124817 4.34665585 -0.44692725 -4.62776613 +S 3.39047797 -2.37547643 5.67442464 -29.24110985 10.10650444 -3.54874277 +4 +Lattice="4.23809746 -3.88911709 2.95147283 0.0 3.65784673 0.79326231 0.0 0.0 4.50313987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.916706085205078 pbc="T T T" +Sc 0.13954080 0.55963884 4.04052974 -0.09491380 0.10252941 0.06573841 +Li 0.63474147 1.70043252 1.57280834 0.01836604 0.02633291 0.30804634 +S 0.65038666 -0.39570687 2.05506879 0.01122224 0.11021388 -0.48086724 +S 2.70712684 -2.15543312 5.93570735 0.06532525 -0.23907602 0.10708232 +4 +Lattice="4.18978901 -2.41897614 -2.1e-07 0.0 4.83795179 -2.1e-07 0.0 0.0 3.70090394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.830402374267578 pbc="T T T" +Sc 3.32187740 2.77284643 3.13906242 -0.16727577 -2.13944101 0.66200614 +Li 3.01497146 0.01504849 1.71761198 0.52856624 0.72447425 -0.73284364 +S 1.14917127 1.31952165 2.14395279 0.54458338 0.98211849 0.74328810 +S 0.83795780 3.87036148 1.48036175 -0.90587407 0.43284822 -0.67245072 +4 +Lattice="4.18978901 -2.41897614 -2.1e-07 0.0 4.83795179 -2.1e-07 0.0 0.0 3.70090394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.092456817626953 pbc="T T T" +Sc 3.12848474 2.59860124 3.04164299 0.00341952 -0.00331289 0.00135322 +Li 3.13049437 0.17992411 1.18690052 -0.00625561 -0.01067081 -0.01127918 +S 1.03299060 1.38952116 3.05518070 0.00186090 0.01206728 -0.03363600 +S 1.03200817 3.80973156 1.19726468 0.00097518 0.00191623 0.04356202 +4 +Lattice="3.57553508 -1.27451486 -0.35601118 0.0 7.37364686 -1.63716405 0.0 0.0 2.93404332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.13716697692871 pbc="T T T" +Sc 1.47797725 4.15770321 0.27884452 -0.04496874 -0.08995473 -0.57870740 +Li 2.20231440 -0.25886622 1.70055404 0.04114274 0.01902881 0.01088578 +S 1.98059793 2.04275594 1.34700007 -0.19002816 0.27241954 0.45352292 +S 0.01055333 6.16904068 -0.94381178 0.19385412 -0.20149347 0.11429906 +4 +Lattice="5.56838149 -2.13838933 0.36635644 0.0 4.40040266 -2.42968379 0.0 0.0 2.92604621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.884625434875488 pbc="T T T" +Sc 0.47280598 2.47983074 1.08592817 8.63787174 -3.88383579 -0.66841280 +Li 2.62016889 0.79147041 1.74817099 -4.22131252 -1.13366067 0.81674331 +S 4.32942574 1.09017809 1.55380868 -3.86605597 4.90952253 0.39482769 +S 3.89786704 -1.14336909 0.73196059 -0.55050319 0.10797317 -0.54315835 +4 +Lattice="5.56838149 -2.13838933 0.36635644 0.0 4.40040266 -2.42968379 0.0 0.0 2.92604621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.294509887695312 pbc="T T T" +Sc 0.68477305 2.41141406 0.63881102 -0.04253211 -0.18031758 0.07415962 +Li 2.43260804 0.17974483 2.17805642 0.17352909 -0.06658009 0.05823117 +S 4.17162366 1.52789816 1.54429705 0.21640161 0.23564914 0.02500117 +S 4.03126291 -0.90094685 0.75870389 -0.34739846 0.01124870 -0.15739191 +4 +Lattice="5.77389332 -2.15225648 0.07251693 0.07148038 4.45558455 -2.63163113 -0.01494959 0.1691477 3.42711253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.48796272277832 pbc="T T T" +Sc 0.49779739 2.50504133 0.98796542 0.24984141 0.03956860 0.00059869 +Li 2.60286918 0.44946149 2.59700936 -0.38257417 -0.07560302 -0.07414484 +S 4.40351820 1.58016319 -1.68658406 0.13971734 0.58247000 0.11537065 +S 4.32802585 -0.92463595 0.31433145 -0.00698463 -0.54643559 -0.04182446 +4 +Lattice="3.21626117 -1.4e-07 -1.4e-07 0.0 3.21626117 -1.4e-07 0.0 0.0 4.74169608" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.186531066894531 pbc="T T T" +Li 0.79523196 3.08431933 3.41377947 3.51849961 -1.77879584 4.24973392 +S 1.59689628 1.24892332 2.00485911 -11.96289158 1.81753898 -5.07554340 +S 3.00674765 1.38491591 2.92334833 2.84172821 -0.77727675 12.74230194 +Sc 2.57300894 2.89463517 1.89667867 5.60266256 0.73853284 -11.91649246 +4 +Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.701007843017578 pbc="T T T" +Li 1.88763703 0.97039734 4.47863149 -5.16402864 -4.96507835 2.85097623 +S 1.59485283 3.35315326 2.41945324 15.54400253 1.23238695 -6.89962292 +S 0.74390608 0.46816148 1.92477006 0.85104084 6.99027872 -4.14454222 +Sc 0.00000000 2.61938744 2.81539617 -11.23101521 -3.25758719 8.19318771 +4 +Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.38544464111328 pbc="T T T" +Li 2.01565043 0.28386497 4.60885383 0.00633822 -0.22092800 -0.01314037 +S 2.01835940 3.49234911 2.25884798 0.00977898 -1.68783391 0.00130996 +S 0.73466471 1.15113519 1.56167236 0.00352433 1.46864235 0.00082853 +Sc -0.54227859 2.48375029 3.20887679 -0.01964176 0.44012004 0.01100194 +4 +Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.38544464111328 pbc="T T T" +Li 2.01565043 0.28386497 4.60885383 0.00633822 -0.22092800 -0.01314037 +S 2.01835940 3.49234911 2.25884798 0.00977898 -1.68783391 0.00130996 +S 0.73466471 1.15113519 1.56167236 0.00352433 1.46864235 0.00082853 +Sc -0.54227859 2.48375029 3.20887679 -0.01964176 0.44012004 0.01100194 +16 +Lattice="6.67728137 1.96783014 2.98488661 0.0 6.96120981 2.98488661 0.0 0.0 7.57416597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.55547332763672 pbc="T T T" +Sc 4.83453968 3.62028502 9.01449592 -1.68148100 1.01118279 1.00083292 +Sc 5.56440112 4.54036255 6.25583023 -0.88551474 0.60004127 0.31115800 +Sc 5.56440112 1.63985844 6.90566896 2.30287027 -0.05072498 -0.72068214 +Sc 0.00000000 1.74030245 0.74622165 1.29498672 -3.10126066 -1.09691060 +S 2.78220059 5.46073579 10.17661268 1.63515067 -0.24796751 -0.01926944 +S 0.55644009 3.64459074 1.74118385 1.12195611 1.13912511 0.21585044 +S 5.56440112 6.86076580 5.98843148 -0.26886672 0.44113189 1.53377938 +S 4.45152094 1.31188677 8.93290991 -0.14793134 -0.01880372 -0.20474437 +S 2.22576043 7.03705239 4.36228873 -1.56202888 0.31286752 -0.17168342 +S 1.11288025 5.54887905 5.89204858 -1.20756745 -0.81765509 -0.18353188 +S 2.78220059 0.81992923 3.76842473 -0.46859065 1.44388950 1.15145421 +S 1.11288025 5.54887905 8.41677055 -0.18109792 0.02413593 -0.65982771 +Li 5.56440112 6.28066501 8.89559337 0.02570421 -0.34502384 -0.64740586 +Li 3.33864069 3.30431832 4.38094699 0.20940644 -0.00768557 -0.44608474 +Li 1.11288025 2.64837494 5.27952629 0.01140130 -0.04536596 -0.03599355 +Li 2.78220059 0.81992923 6.29314677 -0.19839720 -0.33788651 -0.02694153 +16 +Lattice="6.67728137 1.96783014 2.98488661 0.0 6.96120981 2.98488661 0.0 0.0 7.57416597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.55547332763672 pbc="T T T" +Sc 4.83453968 3.62028502 9.01449592 -1.68148100 1.01118279 1.00083292 +Sc 5.56440112 4.54036255 6.25583023 -0.88551474 0.60004127 0.31115800 +Sc 5.56440112 1.63985844 6.90566896 2.30287027 -0.05072498 -0.72068214 +Sc 0.00000000 1.74030245 0.74622165 1.29498672 -3.10126066 -1.09691060 +S 2.78220059 5.46073579 10.17661268 1.63515067 -0.24796751 -0.01926944 +S 0.55644009 3.64459074 1.74118385 1.12195611 1.13912511 0.21585044 +S 5.56440112 6.86076580 5.98843148 -0.26886672 0.44113189 1.53377938 +S 4.45152094 1.31188677 8.93290991 -0.14793134 -0.01880372 -0.20474437 +S 2.22576043 7.03705239 4.36228873 -1.56202888 0.31286752 -0.17168342 +S 1.11288025 5.54887905 5.89204858 -1.20756745 -0.81765509 -0.18353188 +S 2.78220059 0.81992923 3.76842473 -0.46859065 1.44388950 1.15145421 +S 1.11288025 5.54887905 8.41677055 -0.18109792 0.02413593 -0.65982771 +Li 5.56440112 6.28066501 8.89559337 0.02570421 -0.34502384 -0.64740586 +Li 3.33864069 3.30431832 4.38094699 0.20940644 -0.00768557 -0.44608474 +Li 1.11288025 2.64837494 5.27952629 0.01140130 -0.04536596 -0.03599355 +Li 2.78220059 0.81992923 6.29314677 -0.19839720 -0.33788651 -0.02694153 +4 +Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.462889671325684 pbc="T T T" +Li 2.56817682 0.87199993 2.73099047 3.18973899 2.68780613 2.32832766 +S 1.54644624 3.32428559 2.16474335 10.76375961 -6.90102434 4.98666430 +S 0.04143723 2.85896277 1.85134140 -14.85775566 6.22949123 1.21014154 +Sc 0.77066363 1.15599549 1.43414763 0.90425414 -2.01627517 -8.52513218 +4 +Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.118215560913086 pbc="T T T" +Li 2.67701387 1.08906974 2.49515841 0.00071311 -0.00038402 0.00546820 +S 1.70349886 3.18787851 2.49248701 -3.62407923 -0.99078977 -0.00219479 +S -0.20381556 2.84373555 2.49267462 3.61653996 0.99018449 -0.00152026 +Sc 0.75002676 1.09055994 0.70090278 0.00682658 0.00098971 -0.00175303 +4 +Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.118215560913086 pbc="T T T" +Li 2.67701387 1.08906974 2.49515841 0.00071311 -0.00038402 0.00546820 +S 1.70349886 3.18787851 2.49248701 -3.62407923 -0.99078977 -0.00219479 +S -0.20381556 2.84373555 2.49267462 3.61653996 0.99018449 -0.00152026 +Sc 0.75002676 1.09055994 0.70090278 0.00682658 0.00098971 -0.00175303 +4 +Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.412437438964844 pbc="T T T" +Li 2.57429558 3.38306559 2.31529684 0.01460263 3.76273060 3.19084573 +S 3.31802880 1.55497944 1.63627987 24.46368027 -4.64799929 2.00849295 +S 1.85905724 1.77933781 1.48203244 -26.03473854 0.21061027 -4.65371084 +Sc 0.41305836 3.71752524 1.19421851 1.55645120 0.67465955 -0.54562628 +4 +Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33565902709961 pbc="T T T" +Li 2.55125854 3.64116288 2.04011781 0.00226194 0.00411335 0.00941478 +S 3.60000123 1.57641612 2.29823690 1.35540557 -0.00590908 0.80798042 +S 1.52732537 1.57596660 1.73894304 -1.35723495 0.00048002 -0.77890909 +Sc 0.48585485 3.64136244 0.55052991 -0.00043297 0.00131580 -0.03848618 +4 +Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33565902709961 pbc="T T T" +Li 2.55125854 3.64116288 2.04011781 0.00226194 0.00411335 0.00941478 +S 3.60000123 1.57641612 2.29823690 1.35540557 -0.00590908 0.80798042 +S 1.52732537 1.57596660 1.73894304 -1.35723495 0.00048002 -0.77890909 +Sc 0.48585485 3.64136244 0.55052991 -0.00043297 0.00131580 -0.03848618 +16 +Lattice="4.91723743 -2.1e-07 -2.1e-07 0.0 8.96015675 -3.9e-07 0.0 0.0 8.45680058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.90887451171875 pbc="T T T" +Sc 0.56799634 1.82814147 3.87361956 1.17715383 -0.07637499 0.82818204 +Sc 2.04884895 8.21347696 4.22839984 0.35468850 1.13010550 1.19245911 +Sc 4.50746766 6.72011737 4.93313316 -0.66323674 -0.02300793 1.78966033 +Sc 0.00000000 4.48007837 2.81893330 0.06521818 1.90221643 -4.50093603 +S 3.68792807 3.73339852 0.70473303 -0.36360338 -0.70839220 -0.20973638 +S 1.22930936 2.98671883 7.75206704 2.02309775 -0.83749175 -1.03194618 +S 3.27815830 2.98671875 7.04733352 -2.23530197 0.25987607 1.89740014 +S 0.40976977 4.48007836 4.93313343 1.03780401 -1.61471915 1.44996667 +S 0.40976977 5.97343785 7.04733351 0.02726209 0.71541309 1.06280601 +S 1.63907913 8.21347698 -0.00000043 2.53511143 1.47987962 -0.06915410 +S 3.68792807 -0.00000016 -0.00000016 -2.02223301 -1.73730779 0.95339239 +S 4.50746766 6.72011737 0.70473287 0.22117658 0.08806616 0.33879006 +Li 0.00000000 0.74667970 6.34260040 -0.21726948 -0.08067291 1.25427473 +Li 4.50746766 8.21347686 2.81893295 0.19643807 0.65282059 -2.30470729 +Li 3.27815830 2.24003905 2.81893326 -1.70809567 -0.44678441 -1.26022911 +Li 2.45861872 6.72011746 2.11419975 -0.42821029 -0.70362628 -1.39022255 +16 +Lattice="5.47736454 0.24859577 0.31059088 0.51346111 9.03917222 -0.2199857 0.61143599 -0.19536461 8.03429626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.03807067871094 pbc="T T T" +Sc 0.84782327 2.09678583 3.32251195 -0.03643846 -0.19103161 -0.07030480 +Sc 3.25459821 8.38296701 4.20955717 -0.00539009 -0.17019624 0.01121349 +Sc 6.02106198 7.05229080 5.12951136 -0.08757149 0.01899008 0.33504859 +Sc -0.00764256 4.97983032 2.17054154 0.24554873 -0.00597748 -0.25479516 +S 3.74575158 3.72709159 2.04902627 -0.33238336 0.39392883 0.05598713 +S 2.14276394 2.48012733 7.23287223 -0.35893574 0.02974556 -0.03472643 +S 4.07514475 2.44798303 6.87214051 0.30703250 -0.23548344 -0.59478652 +S 0.98454798 4.31916463 4.24863403 -0.07771358 0.17808652 -0.23796678 +S 1.44708017 5.58119100 6.66565599 0.22963271 0.27516252 1.06643724 +S 2.83583233 8.84835966 0.08166995 0.02058872 -0.12101242 0.02888729 +S 4.15251309 0.65849084 0.21150993 -0.31804588 0.13848737 0.59771150 +S 6.21958665 6.89286453 0.89409209 0.00898373 -0.73511881 -0.64558524 +Li 0.81430008 0.74515799 6.27575706 0.26860362 0.11745998 -0.02468459 +Li 5.56698703 8.69701063 2.09361573 0.04605266 0.51497716 -0.08522753 +Li 3.60442491 1.88321489 3.23800616 0.05728308 -0.17241180 0.01380418 +Li 3.09750351 6.60633423 1.00295060 0.03275270 -0.03560613 -0.16101253 +16 +Lattice="5.47736454 0.24859577 0.31059088 0.51346111 9.03917222 -0.2199857 0.61143599 -0.19536461 8.03429626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.03807067871094 pbc="T T T" +Sc 0.84782327 2.09678583 3.32251195 -0.03643846 -0.19103161 -0.07030480 +Sc 3.25459821 8.38296701 4.20955717 -0.00539009 -0.17019624 0.01121349 +Sc 6.02106198 7.05229080 5.12951136 -0.08757149 0.01899008 0.33504859 +Sc -0.00764256 4.97983032 2.17054154 0.24554873 -0.00597748 -0.25479516 +S 3.74575158 3.72709159 2.04902627 -0.33238336 0.39392883 0.05598713 +S 2.14276394 2.48012733 7.23287223 -0.35893574 0.02974556 -0.03472643 +S 4.07514475 2.44798303 6.87214051 0.30703250 -0.23548344 -0.59478652 +S 0.98454798 4.31916463 4.24863403 -0.07771358 0.17808652 -0.23796678 +S 1.44708017 5.58119100 6.66565599 0.22963271 0.27516252 1.06643724 +S 2.83583233 8.84835966 0.08166995 0.02058872 -0.12101242 0.02888729 +S 4.15251309 0.65849084 0.21150993 -0.31804588 0.13848737 0.59771150 +S 6.21958665 6.89286453 0.89409209 0.00898373 -0.73511881 -0.64558524 +Li 0.81430008 0.74515799 6.27575706 0.26860362 0.11745998 -0.02468459 +Li 5.56698703 8.69701063 2.09361573 0.04605266 0.51497716 -0.08522753 +Li 3.60442491 1.88321489 3.23800616 0.05728308 -0.17241180 0.01380418 +Li 3.09750351 6.60633423 1.00295060 0.03275270 -0.03560613 -0.16101253 +16 +Lattice="5.00234204 -1.9e-07 0.60417861 0.0 9.18341872 -4e-07 0.0 0.0 7.93697941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.1419677734375 pbc="T T T" +Sc 2.45817824 6.38398292 1.57456086 -0.36823362 0.86888337 1.31993651 +Sc 3.75175653 3.82642435 2.43737864 1.29610646 -1.50444651 0.53126562 +Sc 1.66744733 8.41813379 7.47695699 1.10762131 2.88024235 0.46647561 +Sc 4.58548022 3.06113937 5.18373489 0.61240673 -1.29734516 1.02310455 +S 1.25058551 0.76528482 5.44236425 -0.04887512 1.04416776 0.85033232 +S 2.91803284 8.41813375 4.98234178 0.12590759 -0.49155316 1.14534235 +S 2.08430920 -0.00000008 2.23598594 -0.21319470 -0.80932319 -2.33447385 +S 0.41686182 1.53056980 2.69600793 -0.44630727 1.04426575 -0.69045335 +S 0.00000000 3.06113954 7.27556435 -0.61987925 0.01327068 0.36675876 +S 1.25058551 6.12227913 7.42660887 0.00478795 -1.18950939 1.74162388 +S 0.83372369 7.65284887 5.39201574 -0.77231979 -0.03609818 -2.21092224 +S 0.83372369 4.59170933 6.05343079 0.24053133 -1.08265674 -0.81804830 +Li 2.50117102 3.82642440 0.30208914 -1.17533696 -0.59115481 -2.13941121 +Li 4.58548022 8.41813368 2.53807488 0.00047038 0.52497351 0.46257523 +Li 4.58548022 6.12227900 3.86090491 0.33442003 0.55492526 0.89202851 +Li 4.16861835 8.41813370 7.77904629 -0.07810488 0.07135873 -0.60613406 +16 +Lattice="5.00234204 -1.9e-07 0.60417861 0.0 9.18341872 -4e-07 0.0 0.0 7.93697941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.1419677734375 pbc="T T T" +Sc 2.45817824 6.38398292 1.57456086 -0.36823362 0.86888337 1.31993651 +Sc 3.75175653 3.82642435 2.43737864 1.29610646 -1.50444651 0.53126562 +Sc 1.66744733 8.41813379 7.47695699 1.10762131 2.88024235 0.46647561 +Sc 4.58548022 3.06113937 5.18373489 0.61240673 -1.29734516 1.02310455 +S 1.25058551 0.76528482 5.44236425 -0.04887512 1.04416776 0.85033232 +S 2.91803284 8.41813375 4.98234178 0.12590759 -0.49155316 1.14534235 +S 2.08430920 -0.00000008 2.23598594 -0.21319470 -0.80932319 -2.33447385 +S 0.41686182 1.53056980 2.69600793 -0.44630727 1.04426575 -0.69045335 +S 0.00000000 3.06113954 7.27556435 -0.61987925 0.01327068 0.36675876 +S 1.25058551 6.12227913 7.42660887 0.00478795 -1.18950939 1.74162388 +S 0.83372369 7.65284887 5.39201574 -0.77231979 -0.03609818 -2.21092224 +S 0.83372369 4.59170933 6.05343079 0.24053133 -1.08265674 -0.81804830 +Li 2.50117102 3.82642440 0.30208914 -1.17533696 -0.59115481 -2.13941121 +Li 4.58548022 8.41813368 2.53807488 0.00047038 0.52497351 0.46257523 +Li 4.58548022 6.12227900 3.86090491 0.33442003 0.55492526 0.89202851 +Li 4.16861835 8.41813370 7.77904629 -0.07810488 0.07135873 -0.60613406 12 -Lattice="6.62066405 -2.9e-07 -2.9e-07 0.0 7.11023859 -3.1e-07 0.0 0.0 3.30167664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.35378959 stress="-0.4874266794381625 -0.1557460061084921 0.011128047431560675 -0.1557460061084921 -1.1072496824065503 0.15107253298899218 0.011128047431560675 0.15107253298899218 -0.2365492067602139" free_energy=-16.40224765 pbc="T T T" -Li 0.24413109 1.97679243 0.91377843 -1.53369174 -0.77744527 -6.94291890 -Li 4.76429950 5.92848573 2.04522914 -0.81328523 -2.45506825 1.53269545 -Li 4.15638159 2.44862805 2.01641806 -3.29366094 1.50938033 1.69597433 -S 1.32413281 4.97716710 1.98100627 1.56101235 1.86674086 0.57176973 -S 2.64826562 0.00000010 1.32067077 0.80671172 -5.15533043 -2.18304921 -S 1.98619922 2.84409549 1.98100620 16.21700067 34.55418465 0.30827292 -S 0.00000000 0.00000000 1.98100598 -4.17563891 -6.73117475 1.63144437 -S 5.95859765 4.26614339 1.32067110 -0.89265378 39.01899807 -19.27837941 -S 3.31033203 4.26614329 1.32067099 1.53919426 1.81821711 -1.12673642 -Sc 4.63446484 0.71102408 1.32067088 1.94674681 0.94687898 -3.45184451 -Sc 1.32413281 1.42204780 1.98100610 -9.14953536 -31.13430635 6.12264905 -Sc 5.95859765 2.84409567 1.98100636 -2.21219985 -33.46107495 21.12012260 +Lattice="4.47311418 -2.04041335 -1.18145199 0.0 5.7119687 -0.72052234 0.0 0.0 5.64892827" Properties=species:S:1:pos:R:3:forces:R:3 energy=31.673263549804688 pbc="T T T" +Li 3.67804318 0.96986974 3.92507835 4.32813644 6.81763220 1.48719621 +Li 2.81006463 3.59386892 2.90935755 5.97390461 3.20849276 -1.70659733 +Li 0.61662881 0.02390283 3.19923107 4.43293333 -6.96582603 5.34645748 +S 0.00000000 2.85598435 2.61983246 -4.47087526 6.56825829 0.27944249 +S 2.23655709 1.59140355 2.35745670 8.06289577 -17.97187042 -21.71371841 +S 2.23655709 -0.12218706 4.14723749 -7.42205143 21.68116570 48.99642944 +S 4.02580276 2.40756886 2.26514470 1.98262072 4.47593403 1.58629251 +S 3.57849134 -0.65245679 3.22778296 39.60256195 -1.29235649 2.87561035 +S 1.34193425 4.03930524 2.48142749 -28.83493042 -29.45717239 3.08631849 +Sc 1.78924567 2.52975593 3.51320165 -10.60453033 12.18406963 27.56364059 +Sc 0.00000000 1.14239374 2.40367578 -6.92615652 -6.42248297 -8.61593437 +Sc 2.23655709 -0.69338393 2.94539963 -6.12451506 7.17416668 -59.18513870 12 -Lattice="6.62066405 -2.9e-07 -2.9e-07 0.0 7.11023859 -3.1e-07 0.0 0.0 3.30167664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.45407027 stress="-0.2580623118214958 0.021507728718943495 -0.003692597709387322 0.021507728718943495 -0.14780039603359066 0.0013382247575984604 -0.003692597709387322 0.0013382247575984604 -0.22284934618614055" free_energy=-61.55562892 pbc="T T T" -Li 0.87239762 1.43480402 1.08480852 -0.00147341 0.00033779 -0.00038271 -Li 4.29265697 5.02618509 2.65383458 0.00103961 -0.00200566 -0.00142589 -Li 2.68005917 3.83925747 1.52457116 -0.00356254 0.00363511 0.00386532 -S 0.93909333 5.53116740 1.88872641 0.00261678 0.00232739 -0.00820558 -S 3.23353663 6.02258881 0.92031353 0.00317265 0.00074213 0.00023231 -S 1.44241382 3.07640742 3.29662574 -0.00012353 0.00209193 0.00479636 -S -0.22141798 0.85170342 2.71710053 0.00022924 -0.00077977 0.00001878 -S 5.69928775 5.65677787 1.03514526 0.00022912 -0.00287878 -0.00331414 -S 4.14333246 2.67244386 -0.51585670 -0.00410926 -0.00400329 -0.00460183 -Sc 4.69911992 0.85663828 1.08857922 0.00110514 0.00030459 -0.00045451 -Sc 2.24597083 0.39125834 2.68018981 0.00037488 0.00080807 0.00131989 -Sc 6.28308420 3.43562968 1.78910191 0.00050133 -0.00057949 0.00815198 +Lattice="4.47311418 -2.04041335 -1.18145199 0.0 5.7119687 -0.72052234 0.0 0.0 5.64892827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.74327087402344 pbc="T T T" +Li 4.11953584 0.78970215 -0.99034397 0.62441367 0.17975378 0.53161877 +Li 2.74236356 3.99192935 3.31722382 -0.10738929 -0.61797023 0.53343850 +Li 0.22926370 5.42926603 3.06619752 -0.27186331 -0.39243281 -0.82898080 +S 4.02776583 1.02816807 0.91336698 1.41994238 -1.21293843 1.77890527 +S 2.00715540 2.06114977 1.22932160 -0.30997467 -0.23164558 -0.50599891 +S 2.01416490 -0.11082935 -0.54765227 0.30655485 0.28385058 -0.13796957 +S 4.07446488 2.36307346 3.55487584 -0.29596084 0.31422299 -0.33421499 +S 4.15378388 -0.55713629 3.26470291 1.43655205 0.33420241 -0.11117196 +S 1.20281374 4.04034674 2.02710201 -1.70401990 0.12441278 0.67551208 +Sc 1.82498317 2.05516164 4.07211228 -0.73163307 0.35120374 -0.52175957 +Sc 0.12031286 0.59167884 1.15302118 -0.84909922 0.37479967 -0.15847683 +Sc 2.50638831 -0.32492954 1.73506707 0.48247784 0.49254212 -0.92090112 +4 +Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.411871910095215 pbc="T T T" +Li 0.75713292 1.96634156 1.57316692 -2.35575080 2.91317749 -0.57709670 +S 2.16008145 0.83957867 1.38067047 -3.71581745 -1.56870317 -2.86698413 +S 3.81931779 0.18046815 1.30888266 9.61127186 1.99955511 -4.16497755 +Sc 2.71826418 2.71826430 2.07214117 -3.53970289 -3.34403038 7.60905886 +4 +Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.662765502929688 pbc="T T T" +Li 0.72294333 2.15856101 1.15266034 -0.35241708 -0.07116899 0.00022089 +S 2.04876104 0.66713522 1.15168910 2.09631371 1.72746730 -0.00080823 +S 3.96124687 0.14893737 1.15181123 -1.40192890 -1.80276287 -0.00064786 +Sc 2.72184511 2.73001912 2.87870054 -0.34196731 0.14646500 0.00123534 +4 +Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.662765502929688 pbc="T T T" +Li 0.72294333 2.15856101 1.15266034 -0.35241708 -0.07116899 0.00022089 +S 2.04876104 0.66713522 1.15168910 2.09631371 1.72746730 -0.00080823 +S 3.96124687 0.14893737 1.15181123 -1.40192890 -1.80276287 -0.00064786 +Sc 2.72184511 2.73001912 2.87870054 -0.34196731 0.14646500 0.00123534 +4 +Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.48185920715332 pbc="T T T" +Li 3.22099292 0.35208664 2.34957313 -2.05845928 0.91011304 3.56415772 +S 1.18987114 3.20821297 1.59077347 -1.66042590 11.97717381 -6.12200737 +S 1.22810299 1.69538608 2.44331693 -4.27520895 -9.02149868 11.29760742 +Sc 2.83318512 2.23026285 1.59090203 7.99409533 -3.86578870 -8.73975754 +4 +Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.413677215576172 pbc="T T T" +Li 3.00673864 0.01368480 2.96588573 0.00238889 -0.00396681 -0.02309211 +S 1.23140357 3.73016444 1.04335193 -0.00112310 -0.00739157 -0.27728724 +S 1.23152767 1.87003003 2.99863002 0.00186862 0.01088824 0.25010309 +Sc 3.00248224 1.87206923 0.96669791 -0.00313439 0.00047020 0.05027632 +4 +Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.413677215576172 pbc="T T T" +Li 3.00673864 0.01368480 2.96588573 0.00238889 -0.00396681 -0.02309211 +S 1.23140357 3.73016444 1.04335193 -0.00112310 -0.00739157 -0.27728724 +S 1.23152767 1.87003003 2.99863002 0.00186862 0.01088824 0.25010309 +Sc 3.00248224 1.87206923 0.96669791 -0.00313439 0.00047020 0.05027632 +4 +Lattice="3.59690603 -1.6e-07 -1.6e-07 0.0 3.59690603 -1.6e-07 0.0 0.0 3.59690603" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.4839324951171875 pbc="T T T" +Li 2.72362167 0.26901316 1.14931087 0.74522352 -3.89826703 -3.37190652 +S 1.51447808 2.45151436 2.17515033 6.81424427 7.72587013 1.50725281 +S 3.32022274 1.87242792 1.86649898 -7.70382786 8.82582283 -2.84830332 +Sc 1.07907181 0.71938127 2.15814368 0.14436129 -12.65342522 4.71295357 +4 +Lattice="3.48922358 -1.5e-07 -1.5e-07 0.0 3.68643494 -1.6e-07 0.0 0.0 5.27481676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.956003189086914 pbc="T T T" +Sc 2.89489628 1.04692981 2.66875761 -7.77264023 0.78427500 12.60320187 +Li 0.90176667 2.61487220 2.49911271 -1.15886307 -1.36662686 4.10802174 +S 2.61878658 2.84706633 1.98376008 -0.43393925 2.62601566 -6.95896912 +S 1.04676707 0.73728702 2.10992679 9.36544609 -2.04366398 -9.75225353 +4 +Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.031625747680664 pbc="T T T" +Li 2.02017816 1.70569694 5.14174075 5.62637472 2.33476448 -3.00174689 +S 0.19588233 1.15383703 1.79668254 -10.14592934 -8.74830818 1.72956014 +S 2.68292723 0.09608747 1.40688193 6.14289284 -3.87819815 3.37167859 +Sc 0.85459859 2.77556147 2.20623352 -1.62333727 10.29174328 -2.09949088 +4 +Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.700868606567383 pbc="T T T" +Li 3.03642497 1.73151223 5.32178292 0.00627198 0.01877847 -0.00182291 +S -0.30906216 1.13030056 1.78524741 0.67466938 -0.26379651 0.19524974 +S 2.12205520 -0.48923305 1.80911827 -0.68656135 0.25081527 -0.19008404 +Sc 0.90416838 3.35860316 1.63539018 0.00562000 -0.00579708 -0.00334294 +4 +Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.700868606567383 pbc="T T T" +Li 3.03642497 1.73151223 5.32178292 0.00627198 0.01877847 -0.00182291 +S -0.30906216 1.13030056 1.78524741 0.67466938 -0.26379651 0.19524974 +S 2.12205520 -0.48923305 1.80911827 -0.68656135 0.25081527 -0.19008404 +Sc 0.90416838 3.35860316 1.63539018 0.00562000 -0.00579708 -0.00334294 +4 +Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.631631851196289 pbc="T T T" +Li 0.52416240 2.53586074 1.94841418 0.90085697 0.45807645 -3.34854913 +S 2.89945071 0.62156926 1.81274127 0.99416000 -3.43932319 0.00167122 +S 2.58472452 2.18412089 2.05806130 -3.78911972 7.19934511 5.81583929 +Sc 0.88821003 0.00000008 1.44870262 1.89410305 -4.21809816 -2.46896148 +4 +Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.913435935974121 pbc="T T T" +Li 0.73227833 2.50799089 1.64367442 0.04545645 -0.00188661 -0.26959679 +S 2.71549208 0.16314478 1.98786167 -0.12955831 -0.00401703 1.11806417 +S 2.69671768 2.50759319 2.02919137 -0.12537250 0.00729695 0.41330111 +Sc 0.75205957 0.16282207 1.60719185 0.20947739 -0.00139366 -1.26176846 +4 +Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.913435935974121 pbc="T T T" +Li 0.73227833 2.50799089 1.64367442 0.04545645 -0.00188661 -0.26959679 +S 2.71549208 0.16314478 1.98786167 -0.12955831 -0.00401703 1.11806417 +S 2.69671768 2.50759319 2.02919137 -0.12537250 0.00729695 0.41330111 +Sc 0.75205957 0.16282207 1.60719185 0.20947739 -0.00139366 -1.26176846 +4 +Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.956655502319336 pbc="T T T" +Sc 1.99209653 2.27959223 2.62524735 -2.88948488 -1.95728981 1.12748706 +Li 3.77609064 2.48270517 1.36410106 3.05537224 1.63481712 -1.23096061 +S 4.21091341 0.44785600 1.89727500 -0.58393252 0.72198427 0.96858555 +S 1.91363992 4.30568988 1.28553536 0.41804534 -0.39951146 -0.86511201 +4 +Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2376651763916 pbc="T T T" +Sc 1.77740115 1.65612079 2.59802435 0.00000929 -0.80908656 0.00081563 +Li 4.16899532 3.19510330 0.98230143 0.00081631 0.06663384 0.00671358 +S 4.16923466 1.14965909 2.60006839 -0.00049500 0.06174920 -0.00606138 +S 1.77710927 3.51496009 0.99176460 -0.00033067 0.68070334 -0.00146776 +4 +Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.2376651763916 pbc="T T T" +Sc 1.77740115 1.65612079 2.59802435 0.00000929 -0.80908656 0.00081563 +Li 4.16899532 3.19510330 0.98230143 0.00081631 0.06663384 0.00671358 +S 4.16923466 1.14965909 2.60006839 -0.00049500 0.06174920 -0.00606138 +S 1.77710927 3.51496009 0.99176460 -0.00033067 0.68070334 -0.00146776 +4 +Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.937820434570312 pbc="T T T" +Li 3.38795922 0.27296490 0.18883618 -0.06954119 0.90392208 -3.33750272 +S 1.92949081 3.63607740 2.09743644 -3.76578045 3.75997448 3.74434209 +S 0.18130284 3.38511255 1.75695771 6.55567455 0.62584281 2.01023531 +Sc 2.61766382 1.86975998 1.35822163 -2.72035313 -5.28973961 -2.41707444 +4 +Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.476028442382812 pbc="T T T" +Li 2.96422074 -0.04581960 0.30371360 -0.00088704 0.00622633 -0.22064129 +S 1.98866325 3.69287378 2.05477966 -2.96513581 -0.00230920 -0.46665317 +S 0.19983021 3.69324202 2.05505953 2.96434522 0.00418300 -0.46864158 +Sc 2.96370252 1.82361867 0.98789915 0.00167915 -0.00810039 1.15593612 +4 +Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.476028442382812 pbc="T T T" +Li 2.96422074 -0.04581960 0.30371360 -0.00088704 0.00622633 -0.22064129 +S 1.98866325 3.69287378 2.05477966 -2.96513581 -0.00230920 -0.46665317 +S 0.19983021 3.69324202 2.05505953 2.96434522 0.00418300 -0.46864158 +Sc 2.96370252 1.82361867 0.98789915 0.00167915 -0.00810039 1.15593612 +16 +Lattice="7.14746322 -3.1e-07 -3.1e-07 0.0 7.14746322 -3.1e-07 0.0 0.0 7.14746322" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.3354263305664 pbc="T T T" +Sc 0.45182503 0.27590843 7.02168427 -2.98727298 0.27052745 1.78653705 +Sc 1.19124389 5.95621927 2.38248741 -1.10387433 0.35801351 0.33256894 +Sc 2.38248772 -0.00000010 4.76497540 -1.36322010 1.87615323 -0.90471733 +Sc 2.97810970 5.95621920 -0.00000039 1.89149916 -0.02786070 1.73166442 +S 6.55184131 1.19124361 2.38248738 2.06502056 -2.28688741 -2.11059070 +S 4.16935352 1.19124371 4.16935329 0.40321389 -0.37617904 -0.67486942 +S 4.16935352 3.57373143 5.95621899 -0.54351240 1.01728022 -0.45107329 +S 4.76497550 3.57373140 3.57373125 -0.45497161 0.67023927 -0.23783159 +S 4.76497550 4.16935331 1.19124351 -0.75494397 0.38739109 0.46242923 +S 5.95621933 2.38248746 -0.00000036 -0.03664884 0.02198204 0.61062831 +S 0.00000000 4.16935352 2.97810952 0.19758694 -0.31784585 0.98816872 +S 0.59562191 1.78686578 5.36059731 1.29712772 0.93744057 -0.97175372 +Li 4.76497550 5.95621912 5.36059695 2.13874769 -0.37430418 -1.17552030 +Li 1.19124389 4.76497545 5.36059716 -1.13206351 -1.95428562 -0.58187103 +Li 2.38248772 1.19124379 1.78686565 0.86431265 1.35252070 0.86958742 +Li 2.38248772 3.57373151 0.59562165 -0.48100072 -1.55418587 0.32664225 +16 +Lattice="7.14746322 -3.1e-07 -3.1e-07 0.0 7.14746322 -3.1e-07 0.0 0.0 7.14746322" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.3354263305664 pbc="T T T" +Sc 0.45182503 0.27590843 7.02168427 -2.98727298 0.27052745 1.78653705 +Sc 1.19124389 5.95621927 2.38248741 -1.10387433 0.35801351 0.33256894 +Sc 2.38248772 -0.00000010 4.76497540 -1.36322010 1.87615323 -0.90471733 +Sc 2.97810970 5.95621920 -0.00000039 1.89149916 -0.02786070 1.73166442 +S 6.55184131 1.19124361 2.38248738 2.06502056 -2.28688741 -2.11059070 +S 4.16935352 1.19124371 4.16935329 0.40321389 -0.37617904 -0.67486942 +S 4.16935352 3.57373143 5.95621899 -0.54351240 1.01728022 -0.45107329 +S 4.76497550 3.57373140 3.57373125 -0.45497161 0.67023927 -0.23783159 +S 4.76497550 4.16935331 1.19124351 -0.75494397 0.38739109 0.46242923 +S 5.95621933 2.38248746 -0.00000036 -0.03664884 0.02198204 0.61062831 +S 0.00000000 4.16935352 2.97810952 0.19758694 -0.31784585 0.98816872 +S 0.59562191 1.78686578 5.36059731 1.29712772 0.93744057 -0.97175372 +Li 4.76497550 5.95621912 5.36059695 2.13874769 -0.37430418 -1.17552030 +Li 1.19124389 4.76497545 5.36059716 -1.13206351 -1.95428562 -0.58187103 +Li 2.38248772 1.19124379 1.78686565 0.86431265 1.35252070 0.86958742 +Li 2.38248772 3.57373151 0.59562165 -0.48100072 -1.55418587 0.32664225 12 -Lattice="7.74150396 -0.37527864 -0.07044545 -0.38063271 7.61823939 0.31954713 -0.03548177 0.15848489 3.88109634" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.25135048 stress="5.978143030958401e-05 8.998372472069468e-05 -2.58625419083384e-05 8.998372472069468e-05 6.930349535655888e-05 -5.1451456056598084e-05 -2.58625419083384e-05 -5.1451456056598084e-05 9.03365010579987e-05" free_energy=-68.38509937 pbc="T T T" -Li 0.74460184 1.67623560 1.02755624 0.00612998 -0.00168640 0.00748880 -Li 4.69736781 5.76273895 3.49971224 -0.00035247 0.00180173 -0.00242454 -Li 2.97435959 3.68217909 2.15653323 0.00827276 0.01196514 -0.01036721 -S 0.56576072 5.92096087 2.44740717 0.00687641 0.01987539 -0.03196078 -S 3.32030852 6.85860354 1.32873975 0.00092273 -0.01684628 0.01756798 -S 1.79791092 3.39324089 0.24277537 -0.00138741 0.01227951 -0.00607102 -S 7.55188071 0.75051515 2.91945045 -0.00574360 0.00164565 0.00837265 -S 6.16689618 5.48543855 1.62458939 -0.01191891 -0.02325796 -0.00820196 -S 4.78319525 2.22648449 2.87608133 -0.01038562 -0.01583572 0.00058879 -Sc 5.71817476 0.73903803 1.01983122 -0.00535664 -0.00256164 0.00371554 -Sc 2.33804383 0.20986224 2.94533922 0.00721402 0.00041137 0.01683282 -Sc 7.24603956 3.39576675 2.90033394 0.00572877 0.01220921 0.00445893 -16 -Lattice="5.00715495 -2.89088265 -2.5e-07 0.0 5.78176471 -2.5e-07 0.0 0.0 11.28988552" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.98982635 stress="-0.06452768188464632 -0.031155677508934977 0.009571634812860203 -0.031155677508934977 -0.06325363112551043 0.006381575743437538 0.009571634812860203 0.006381575743437538 -0.0625671170510192" free_energy=-78.07367779 pbc="T T T" -Sc 2.31109272 2.70066846 7.11787355 -0.28802627 0.11804544 -1.39002314 -Sc 4.58989205 -1.20453459 6.58576622 1.14071165 2.96371880 -0.25584590 -Sc 3.75536621 -0.72272081 3.76329489 2.55775332 1.24638802 0.46783657 -Sc 2.92084037 -1.20453450 0.94082359 -1.60142755 1.12440800 -0.80321822 -S 1.66905163 0.96362734 -0.00000017 0.37993749 -0.12416748 -1.24396986 -S 2.50357748 0.96362732 2.82247115 -0.44696164 -2.27596091 -0.22050843 -S 3.75536621 2.64997525 -0.00000040 -1.02976986 -0.21227507 -0.41488554 -S 0.83452584 4.81813722 10.34906149 1.88857148 -1.22602604 -0.05707552 -S 4.58989205 2.64997523 7.52658993 -0.10214995 -3.09004314 2.71972009 -S 2.50357748 -0.96362762 5.64494261 -0.85497352 0.47130475 1.78038480 -S 2.92084037 3.13178904 2.82247103 -0.67789769 1.35153360 -0.05734396 -S 0.41726290 3.61360295 5.64494257 -1.12214721 -0.83791167 -2.00053337 -Li 3.33810332 -1.44544140 9.40823771 -0.20760411 -0.34283420 0.21364640 -Li 0.83452584 4.81813722 2.82247111 -0.14588457 0.44282157 0.96108164 -Li 0.83452584 2.40906857 9.40823773 0.13826892 -0.01966658 1.20450833 -Li 0.00000000 3.37269606 0.94082361 0.37159949 0.41066491 -0.90377389 -16 -Lattice="5.00715495 -2.89088265 -2.5e-07 0.0 5.78176471 -2.5e-07 0.0 0.0 11.28988552" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.98982635 stress="-0.06452768188464632 -0.031155677508934977 0.009571634812860203 -0.031155677508934977 -0.06325363112551043 0.006381575743437538 0.009571634812860203 0.006381575743437538 -0.0625671170510192" free_energy=-78.07367779 pbc="T T T" -Sc 2.31109272 2.70066846 7.11787355 -0.28802627 0.11804544 -1.39002314 -Sc 4.58989205 -1.20453459 6.58576622 1.14071165 2.96371880 -0.25584590 -Sc 3.75536621 -0.72272081 3.76329489 2.55775332 1.24638802 0.46783657 -Sc 2.92084037 -1.20453450 0.94082359 -1.60142755 1.12440800 -0.80321822 -S 1.66905163 0.96362734 -0.00000017 0.37993749 -0.12416748 -1.24396986 -S 2.50357748 0.96362732 2.82247115 -0.44696164 -2.27596091 -0.22050843 -S 3.75536621 2.64997525 -0.00000040 -1.02976986 -0.21227507 -0.41488554 -S 0.83452584 4.81813722 10.34906149 1.88857148 -1.22602604 -0.05707552 -S 4.58989205 2.64997523 7.52658993 -0.10214995 -3.09004314 2.71972009 -S 2.50357748 -0.96362762 5.64494261 -0.85497352 0.47130475 1.78038480 -S 2.92084037 3.13178904 2.82247103 -0.67789769 1.35153360 -0.05734396 -S 0.41726290 3.61360295 5.64494257 -1.12214721 -0.83791167 -2.00053337 -Li 3.33810332 -1.44544140 9.40823771 -0.20760411 -0.34283420 0.21364640 -Li 0.83452584 4.81813722 2.82247111 -0.14588457 0.44282157 0.96108164 -Li 0.83452584 2.40906857 9.40823773 0.13826892 -0.01966658 1.20450833 -Li 0.00000000 3.37269606 0.94082361 0.37159949 0.41066491 -0.90377389 -16 -Lattice="6.82519779 -3e-07 -3e-07 0.0 6.82519779 -3e-07 0.0 0.0 6.82519779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.37622018 stress="-0.06112152049822247 -0.017824891119519702 0.042999876952142836 -0.017824891119519702 -0.05715337961571135 -0.0018062182548607068 0.042999876952142836 -0.0018062182548607068 -0.042415151905080155" free_energy=-78.45522385 pbc="T T T" -Sc 0.34169199 4.31435889 0.94807690 -1.68513093 -1.32009117 -1.55344360 -Sc 0.56876646 5.68766478 5.11889807 0.37779492 2.22236385 -0.26029816 -Sc 2.27506591 3.41259880 5.68766455 -0.67366899 -2.60933337 3.29190544 -Sc 5.11889834 2.27506568 1.70629912 0.23144540 -1.45230586 -0.51356129 -S 0.00000000 1.13753299 3.41259884 1.77912318 1.23489034 -0.47774418 -S 3.98136535 0.56876628 2.84383224 -1.14144902 -0.30511049 0.53242096 -S 3.41259889 1.13753284 -0.00000020 -0.01218816 1.26470184 -0.19078841 -S 5.11889834 6.25643111 4.55013138 0.29170970 -1.12418895 1.13432965 -S 2.84383244 4.55013176 3.98136503 -1.34999368 2.40871220 -3.32520213 -S 5.11889834 4.55013166 1.70629902 -2.08715280 1.92245054 1.64074006 -S 2.27506591 5.11889824 0.56876613 3.30132098 1.94877813 -0.80746221 -S 4.55013188 2.84383224 5.68766448 1.51261713 -0.97780312 0.81749625 -Li 0.00000000 3.98136535 3.41259872 -0.73784117 -1.08373200 0.73486462 -Li 5.68766480 -0.00000025 0.56876621 -0.62116310 -0.73754362 -0.25364950 -Li 2.27506591 2.84383234 2.27506568 0.23422831 -0.51112244 0.12253352 -Li 2.27506591 1.13753289 4.55013173 0.58034824 -0.88066587 -0.89214102 -16 -Lattice="6.82519779 -3e-07 -3e-07 0.0 6.82519779 -3e-07 0.0 0.0 6.82519779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.91847783 stress="-0.024501345126605907 -0.005612369418741178 0.009154196029072404 -0.005612369418741178 -0.0380671945141393 0.0013655098517837518 0.009154196029072404 0.0013655098517837518 -0.024495065425685685" free_energy=-88.00719047 pbc="T T T" -Sc 6.45387987 4.17539616 0.03012377 -0.00839986 -0.00654148 -0.03277211 -Sc 1.27067110 6.29622743 4.69635029 0.00009129 -0.00190071 -0.00884087 -Sc 2.35697497 3.45818456 5.88456017 0.02688623 0.02150222 -0.00330161 -Sc 4.58072931 2.34481035 1.95947829 -0.01571168 0.01121029 0.01502532 -S 0.35402499 1.59314325 3.96929061 0.01224179 0.00667339 0.00560575 -S 3.45643407 0.38305261 2.66102419 -0.00221680 -0.00409883 0.01252660 -S 3.60682287 1.38452848 6.69576452 -0.06385882 0.01225205 0.03631166 -S 5.77836397 5.64680386 5.09468531 0.00154431 0.01226444 -0.00626665 -S 2.23306746 4.25624068 3.62152952 0.01278480 -0.00464806 -0.00893112 -S 5.26376453 4.65632088 2.00775974 0.00630964 0.00109245 -0.01425201 -S 1.74740188 5.47789848 0.22634808 -0.01054215 0.00323246 0.00356902 -S 4.73275268 2.93624868 5.57670368 0.01755903 -0.03226258 -0.00409097 -Li 6.72171755 3.87090196 3.65843919 0.00858008 0.00289855 -0.01353373 -Li 6.02113038 6.74604482 1.31269253 0.00911376 0.00021817 -0.01117473 -Li 1.58684565 1.85436617 2.03966011 0.00677352 -0.00078965 0.00473688 -Li 3.32882478 1.56070418 4.40894494 -0.00115513 -0.02110271 0.02538858 -4 -Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.56100143 stress="-0.06843661940669857 0.02238909673522057 -0.01905111102842027 0.02238909673522057 -0.14941027238337293 -0.01670378638819294 -0.01905111102842027 -0.01670378638819294 0.09474840747844722" free_energy=-19.58469893 pbc="T T T" -Sc 2.67173509 3.26576565 3.74371750 0.64646972 0.31631947 -0.49463337 -Li 1.47700243 1.52676483 1.76392691 1.15601376 -2.94884909 0.25671424 -S 0.99085942 3.35381861 1.60335268 2.13387694 1.64682181 0.05121549 -S 3.74976066 1.17308077 1.71479586 -3.93636042 0.98570781 0.18670363 -4 -Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.45954736 stress="-0.12841546950502103 0.01093814665155299 -0.023284857765164563 0.01093814665155299 -0.12655121106982514 -0.025529209413614234 -0.023284857765164563 -0.025529209413614234 0.0578798653195277" free_energy=-21.51516681 pbc="T T T" -Sc 3.15323098 3.34322693 3.42309702 -0.00546645 0.00117346 -0.00113873 -Li 1.20861206 1.22548578 1.75541918 0.00555035 -0.00148010 -0.00465206 -S 1.22239714 3.33035875 1.82323209 -0.00322201 -0.00026955 -0.00109088 -S 3.30511741 1.42035840 1.82404463 0.00313811 0.00057620 0.00688168 -4 -Lattice="4.16640073 0.37383671 0.41251552 0.0 4.18313864 0.41251552 0.0 0.0 4.20342931" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.45954736 stress="-0.12841546950502103 0.01093814665155299 -0.023284857765164563 0.01093814665155299 -0.12655121106982514 -0.025529209413614234 -0.023284857765164563 -0.025529209413614234 0.0578798653195277" free_energy=-21.51516681 pbc="T T T" -Sc 3.15323098 3.34322693 3.42309702 -0.00546645 0.00117346 -0.00113873 -Li 1.20861206 1.22548578 1.75541918 0.00555035 -0.00148010 -0.00465206 -S 1.22239714 3.33035875 1.82323209 -0.00322201 -0.00026955 -0.00109088 -S 3.30511741 1.42035840 1.82404463 0.00313811 0.00057620 0.00688168 -4 -Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.67609063 stress="-0.902308299042682 0.1666392746242225 -0.0021352666214114317 0.1666392746242225 -1.0411704956580028 0.1702246139466324 -0.0021352666214114317 0.1702246139466324 -0.2680732380276161" free_energy=-7.69349243 pbc="T T T" -Li 2.50717822 1.24515592 1.06229978 -2.55698378 1.24492485 -4.08081541 -S 0.34753715 1.66489231 1.94102715 8.70711230 -20.81788558 9.64243356 -S 3.58660035 3.10579957 1.45822082 1.03604929 17.58578776 -16.38642144 -Sc 1.84642091 3.32355771 2.21570531 -7.18617780 1.98717297 10.82480329 -4 -Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.5753074 stress="-0.13758260610489617 1.8622391322313823e-05 5.5144188757344776e-05 1.8622391322313823e-05 -0.3756669860401948 -3.4735246587365513e-07 5.5144188757344776e-05 -3.4735246587365513e-07 -0.3749383264374744" free_energy=-20.5844229 pbc="T T T" -Li 2.07247073 1.41183287 0.74672504 -0.00080251 -0.00188186 -0.00549288 -S 0.71220993 1.41157476 2.59273414 -0.00274998 0.00079696 -0.00159056 -S 3.43174697 3.25789703 0.74561446 -0.00259172 0.00164456 0.00525668 -Sc 2.07130896 3.25810089 2.59217941 0.00614421 -0.00055966 0.00182675 -4 -Lattice="3.69284182 -1.6e-07 -1.6e-07 0.0 3.69284182 -1.6e-07 0.0 0.0 3.69284182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.5753074 stress="-0.13758260610489617 1.8622391322313823e-05 5.5144188757344776e-05 1.8622391322313823e-05 -0.3756669860401948 -3.4735246587365513e-07 5.5144188757344776e-05 -3.4735246587365513e-07 -0.3749383264374744" free_energy=-20.5844229 pbc="T T T" -Li 2.07247073 1.41183287 0.74672504 -0.00080251 -0.00188186 -0.00549288 -S 0.71220993 1.41157476 2.59273414 -0.00274998 0.00079696 -0.00159056 -S 3.43174697 3.25789703 0.74561446 -0.00259172 0.00164456 0.00525668 -Sc 2.07130896 3.25810089 2.59217941 0.00614421 -0.00055966 0.00182675 -16 -Lattice="4.81990422 -2.78277337 -2.4e-07 0.0 5.56554618 -2.4e-07 0.0 0.0 12.13883381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.74968709 stress="-0.12008786538398603 0.028112674704683847 -0.07804855402119222 0.028112674704683847 -0.15600127091805835 0.030707774537013146 -0.07804855402119222 0.030707774537013146 -0.17532873552338882" free_energy=-66.81778356 pbc="T T T" -Sc 0.08852627 1.75339941 0.34148910 -3.15262552 3.78170294 -2.55174338 -Sc 0.40165867 3.01467081 3.03470829 -0.15242822 2.43238654 0.52549348 -Sc 4.41824555 1.62328404 9.10412496 0.11529298 -0.52629450 -1.88419488 -Sc 4.41824555 -2.55087560 6.06941668 -0.43777343 0.88507016 0.96763645 -S 3.61492816 1.15948856 5.05784714 -1.07198783 0.38424164 -1.83338387 -S 3.21326950 3.24656843 8.09255553 -4.26292276 1.84622463 -1.12181096 -S 3.61492816 -0.23189799 10.11569454 -1.27880865 -1.36025673 1.25043182 -S 0.40165867 3.47846637 11.12726419 3.06637293 -0.74912825 0.48874921 -S 1.20497605 1.15948870 2.02313887 4.34984637 -3.68951607 2.87215845 -S 0.40165867 2.08707982 5.05784734 1.62166722 -0.94613608 1.08857542 -S 0.80331739 0.46379548 8.09255583 3.86680460 0.98776287 -0.82817777 -S 4.01658683 2.78277288 11.12726395 -21.20824260 1.43384683 -23.25581321 -Li 4.01658683 2.78277288 3.03470803 -0.26894519 0.53982477 0.49728375 -Li 3.61492816 1.15948856 1.01156912 -1.59181586 0.39231862 -0.71399944 -Li 1.60663472 4.17415957 6.06941660 0.55390805 -0.64472270 0.41996664 -Li 0.00000000 0.00000000 0.00000000 19.85165791 -4.76732467 24.07882830 -16 -Lattice="4.81990422 -2.78277337 -2.4e-07 0.0 5.56554618 -2.4e-07 0.0 0.0 12.13883381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.74968709 stress="-0.12008786538398603 0.028112674704683847 -0.07804855402119222 0.028112674704683847 -0.15600127091805835 0.030707774537013146 -0.07804855402119222 0.030707774537013146 -0.17532873552338882" free_energy=-66.81778356 pbc="T T T" -Sc 0.08852627 1.75339941 0.34148910 -3.15262552 3.78170294 -2.55174338 -Sc 0.40165867 3.01467081 3.03470829 -0.15242822 2.43238654 0.52549348 -Sc 4.41824555 1.62328404 9.10412496 0.11529298 -0.52629450 -1.88419488 -Sc 4.41824555 -2.55087560 6.06941668 -0.43777343 0.88507016 0.96763645 -S 3.61492816 1.15948856 5.05784714 -1.07198783 0.38424164 -1.83338387 -S 3.21326950 3.24656843 8.09255553 -4.26292276 1.84622463 -1.12181096 -S 3.61492816 -0.23189799 10.11569454 -1.27880865 -1.36025673 1.25043182 -S 0.40165867 3.47846637 11.12726419 3.06637293 -0.74912825 0.48874921 -S 1.20497605 1.15948870 2.02313887 4.34984637 -3.68951607 2.87215845 -S 0.40165867 2.08707982 5.05784734 1.62166722 -0.94613608 1.08857542 -S 0.80331739 0.46379548 8.09255583 3.86680460 0.98776287 -0.82817777 -S 4.01658683 2.78277288 11.12726395 -21.20824260 1.43384683 -23.25581321 -Li 4.01658683 2.78277288 3.03470803 -0.26894519 0.53982477 0.49728375 -Li 3.61492816 1.15948856 1.01156912 -1.59181586 0.39231862 -0.71399944 -Li 1.60663472 4.17415957 6.06941660 0.55390805 -0.64472270 0.41996664 -Li 0.00000000 0.00000000 0.00000000 19.85165791 -4.76732467 24.07882830 -4 -Lattice="3.18513743 -1.4e-07 -1.4e-07 0.0 4.37015299 -1.9e-07 0.0 0.0 4.0054911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.32062791 stress="-0.7925509311925668 -0.028428115489076047 -0.26305115635725546 -0.028428115489076047 -1.1664036636777768 -0.03367871863156824 -0.26305115635725546 -0.03367871863156824 -0.25609496034533574" free_energy=-4.33562996 pbc="T T T" -Li 3.07959596 0.67964322 1.28037742 -0.94605831 -4.46348063 -5.24524985 -S 0.65141743 2.24226258 1.68804969 -23.07013876 1.81347148 -15.72493833 -S 1.75127469 3.25292986 2.18612529 15.00123689 9.22228160 7.98422024 -Sc 1.59256872 0.87403066 2.40329475 9.01496018 -6.57227245 12.98596794 -4 -Lattice="6.74555504 -0.98024204 1.29003978 0.0 3.69454016 2.08355563 0.0 0.0 3.60066659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.25037337 stress="-0.3776000214682449 -0.0874699058397345 -0.06949978051383635 -0.0874699058397345 0.004153534281805443 -0.01151802579093033 -0.06949978051383635 -0.01151802579093033 -0.06209780846154262" free_energy=-15.25037342 pbc="T T T" -Sc 1.83698591 2.85872422 4.38734744 3.70482015 2.17836877 -1.21688393 -S 3.26458354 0.88067935 3.67751090 -1.42035330 -0.22010455 0.20916932 -S 0.00000000 1.84727008 1.04177782 13.93353116 1.10584371 6.00028250 -Na 5.12173731 0.57780959 1.87717763 -16.21799802 -3.06410793 -4.99256790 -4 -Lattice="6.74555504 -0.98024204 1.29003978 0.0 3.69454016 2.08355563 0.0 0.0 3.60066659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.8313377 stress="-0.01825010932652351 -0.005793076680500767 -0.013449690308949987 -0.005793076680500767 0.04157564209540113 0.013061077441980859 -0.013449690308949987 0.013061077441980859 -0.025717627123672482" free_energy=-21.83138382 pbc="T T T" -Sc 1.71038041 3.05485071 3.81662765 -0.00530863 0.00695987 0.00342301 -S 3.04618304 0.56908538 3.55235864 0.00314894 -0.00774243 -0.00179116 -S 0.38240154 1.82318975 1.99507394 0.00129458 -0.00263327 -0.00083714 -Na 5.08434184 0.71735739 1.61975354 0.00086510 0.00341583 -0.00079471 -4 -Lattice="7.02643396 -1.17385623 1.61321277 -0.03630386 3.17833164 2.03091154 0.1236582 -0.1589938 3.77954329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.37027225 stress="8.427622663260373e-06 5.223930927054007e-06 -3.2847689397515892e-06 5.223930927054007e-06 6.2361289450167464e-06 5.482666446358372e-07 -3.2847689397515892e-06 5.482666446358372e-07 2.5441327423469044e-06" free_energy=-22.37027717 pbc="T T T" -Sc 1.80749156 2.46684148 3.93206658 0.00008804 0.00044949 0.00000633 -S 3.28406197 0.34460309 3.79356455 -0.00013404 -0.00092871 0.00028904 -S 0.36717641 1.41103225 2.03966683 0.00016340 0.00012577 -0.00032585 -Na 5.40065787 0.21251992 5.61304413 -0.00011741 0.00035345 0.00003049 -4 -Lattice="2.88020977 0.44667297 -1.40869902 0.0 4.28140939 -1.54665492 0.0 0.0 4.27015382" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.23450248 stress="-1.1260533403172226 0.00533572611097734 0.530766437189295 0.00533572611097734 -0.3476408502340318 -0.2006879262221725 0.530766437189295 -0.2006879262221725 -0.6488614087883213" free_energy=-5.27068403 pbc="T T T" -Li 0.83508661 2.05953153 2.42394170 -2.52257058 2.00351250 1.22228662 -S 2.07887072 0.95174331 1.63175027 -20.76652412 8.31767010 22.13655235 -S 0.31829365 0.19951086 2.10520998 24.93737964 -9.49613205 -21.35007936 -Sc 1.44010489 4.07660494 -1.74679952 -1.64828493 -0.82505055 -2.00875961 -4 -Lattice="4.37325993 0.67305811 0.80689667 0.0 4.42474967 0.80689667 0.0 0.0 4.49772074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.60303758 stress="-0.1319784202283624 0.05208048693054553 -0.029494788431255584 0.05208048693054553 -0.14031613024520798 -0.042067199243205934 -0.029494788431255584 -0.042067199243205934 -0.061246471815949256" free_energy=-17.60451756 pbc="T T T" -Sc 3.24561031 2.00249308 4.53365346 -4.32000213 3.15955414 0.10130912 -S 0.87465199 1.46203652 4.45139700 4.91306932 0.53630549 3.52741227 -S 3.93593394 4.58802700 4.60081852 0.31420836 -4.55173766 -3.71557876 -Na 2.18656699 3.50077312 2.24886039 -0.90727556 0.85587804 0.08685737 -4 -Lattice="4.37325993 0.67305811 0.80689667 0.0 4.42474967 0.80689667 0.0 0.0 4.49772074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.01152026 stress="-0.02433015546097276 0.017131039757835916 0.0009549614943426344 0.017131039757835916 -0.019376182804676713 0.0012151026077436569 0.0009549614943426344 0.0012151026077436569 -0.020880991449803585" free_energy=-21.01152067 pbc="T T T" -Sc 3.70716928 1.90332768 4.52135627 -0.00015435 0.00190521 -0.00103441 -S 1.31441874 1.68672787 5.09034648 -0.00222414 -0.00418171 -0.00225167 -S 3.56003606 4.30116499 3.95245568 0.00032118 0.00719041 -0.00030219 -Na 1.66113914 3.66210918 2.27057099 0.00205731 -0.00491391 0.00358827 -4 -Lattice="4.64491276 0.49662629 0.85133439 -0.21582979 4.66656889 0.85129667 0.14269252 0.16601257 3.98007839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.20625603 stress="-1.6472091564301024e-06 2.9120384977720927e-07 9.59950345069971e-07 2.9120384977720927e-07 -5.834899772368468e-06 3.334363971265858e-06 9.59950345069971e-07 3.334363971265858e-06 -7.98513087378088e-06" free_energy=-21.20628944 pbc="T T T" -Sc 4.02300655 1.92940691 4.15827080 -0.00040045 0.00060963 -0.00036109 -S 1.30976052 1.70845470 0.57966861 0.00016816 -0.00025070 -0.00047185 -S 3.68616442 4.47836183 3.75708556 -0.00005569 -0.00028845 0.00093460 -Na 1.61542008 3.85067715 2.16829820 0.00028797 -0.00007048 -0.00010165 -4 -Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.65131765 stress="-0.26956618324286064 -0.16378840961926489 -0.03864342224584782 -0.16378840961926489 -0.9204355796202117 -0.016952388817431434 -0.03864342224584782 -0.016952388817431434 -0.2055197831719603" free_energy=-11.67989897 pbc="T T T" -Li 4.48603923 1.00599170 0.36612246 1.04842590 0.27434568 0.00960538 -S 2.68655728 1.15570603 1.88854423 4.32946496 8.76643076 2.84373694 -S 2.02817471 3.09889421 1.22156357 -10.96809256 -9.57214287 -3.02849338 -Sc 4.10812208 2.75606398 1.73156398 5.59020171 0.53136643 0.17515106 -4 -Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.21548957 stress="-0.2124007236418663 -0.012986356890921874 0.07064441811258267 -0.012986356890921874 -0.4272102154057347 -0.06305007034090908 0.07064441811258267 -0.06305007034090908 -0.23372148545834032" free_energy=-20.23015862 pbc="T T T" -Li 5.09364633 1.00289675 0.30278284 -0.00082921 0.00267088 -0.00539992 -S 3.06792252 1.15735694 2.93831866 -0.00201295 -0.00229552 0.00144020 -S 1.28947370 3.07791814 0.66261468 -0.00170319 0.00472567 -0.00211061 -Sc 3.85785072 2.77848406 1.30407810 0.00454535 -0.00510104 0.00607033 -4 -Lattice="4.56458009 -0.36411325 -0.802309 0.0 3.46908865 -0.53209004 0.0 0.0 3.18511415" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.21548957 stress="-0.2124007236418663 -0.012986356890921874 0.07064441811258267 -0.012986356890921874 -0.4272102154057347 -0.06305007034090908 0.07064441811258267 -0.06305007034090908 -0.23372148545834032" free_energy=-20.23015862 pbc="T T T" -Li 5.09364633 1.00289675 0.30278284 -0.00082921 0.00267088 -0.00539992 -S 3.06792252 1.15735694 2.93831866 -0.00201295 -0.00229552 0.00144020 -S 1.28947370 3.07791814 0.66261468 -0.00170319 0.00472567 -0.00211061 -Sc 3.85785072 2.77848406 1.30407810 0.00454535 -0.00510104 0.00607033 -4 -Lattice="3.60181207 -0.18376533 -0.17506161 0.0 3.6064969 -0.17506161 0.0 0.0 3.6107432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.05481043 stress="-1.2750547206461895 -0.03792801061449617 0.05762418214784626 -0.03792801061449617 -1.4740286822190536 -0.0337896384688027 0.05762418214784626 -0.0337896384688027 -0.18653794280855857" free_energy=-5.07506528 pbc="T T T" -Li 0.05714174 0.77729500 0.73629257 -0.31818422 1.30557337 -3.13619506 -S 2.04488767 2.10062946 2.01322493 8.81003971 12.04697199 6.91073151 -S 1.92114810 0.55268415 1.71328928 3.44369591 -16.07682870 -6.31104612 -Sc 0.36018121 2.90357404 1.96292706 -11.93555140 2.72428334 2.53650967 -4 -Lattice="4.0155421 -2.31837462 -2e-07 0.0 4.63674878 -2e-07 0.0 0.0 4.16335401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.03139249 stress="-0.07133455161949147 0.047964053857950294 -0.1092954480527644 0.047964053857950294 -0.22915124427210715 0.0604769993158547 -0.1092954480527644 0.0604769993158547 -0.07913358294836005" free_energy=-18.05239198 pbc="T T T" -Sc 2.90441458 2.48068623 3.25096485 5.84116460 -4.02050418 6.21752785 -Li 3.56498583 -0.27611590 1.66529480 0.20410455 0.96516734 -0.64485267 -S 1.55600542 3.24946255 2.01008987 -5.41726618 4.28718601 -5.32155722 -S 1.60621684 0.92734985 2.08167709 -0.62800297 -1.23184917 -0.25111796 -4 -Lattice="4.0155421 -2.31837462 -2e-07 0.0 4.63674878 -2e-07 0.0 0.0 4.16335401" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.86451018 stress="0.0376256304750593 -9.334029598143043e-05 -0.021545465326265733 -9.334029598143043e-05 -0.08018412730667153 -6.663089363187392e-05 -0.021545465326265733 -6.663089363187392e-05 0.03572714370368124" free_energy=-19.94514815 pbc="T T T" -Sc 3.07307662 2.17625267 3.54688981 0.00129392 0.00110349 -0.00013423 -Li 3.55230234 -0.14387490 1.46666846 -0.00144316 0.00281791 0.00585322 -S 1.50334957 3.38413950 1.99371686 0.00504754 -0.00005892 -0.00525502 -S 1.50289413 0.96486547 2.00075149 -0.00489830 -0.00386248 -0.00046397 -4 -Lattice="3.47367231 -3.18447408 0.8300503 0.00220436 6.37083653 0.0062711 0.91401146 0.00295569 3.42169867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.60556482 stress="-6.461609703698405e-06 -3.8061970951461284e-07 1.3705917134800824e-06 -3.8061970951461284e-07 -5.919803021007857e-06 3.640166710888508e-06 1.3705917134800824e-06 3.640166710888508e-06 -1.1768821087019073e-05" free_energy=-23.61046098 pbc="T T T" -Sc 3.43851953 2.99157442 3.55935421 -0.00006285 0.00064044 0.00027071 -Li 3.24839539 -0.19509507 1.52601219 0.00024415 -0.00014613 0.00026592 -S 1.81374009 4.46165872 2.16114744 -0.00039949 -0.00041318 -0.00057297 -S 1.81452183 1.51846481 2.16393206 0.00021819 -0.00008113 0.00003634 -4 -Lattice="2.57990157 -1.48950707 -1.3e-07 0.0 2.97901383 -1.3e-07 0.0 0.0 8.92526879" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.96379023 stress="-1.1219548707822464 -0.048306420194394586 -0.20388667676781522 -0.048306420194394586 -1.114394382773158 -0.3147972617389475 -0.20388667676781522 -0.3147972617389475 -0.6596368525601695" free_energy=8.94735392 pbc="T T T" -Sc 2.42734526 0.02663315 6.35997204 17.21844881 22.59024477 34.79043458 -Li 2.27816730 -0.16825506 3.69044943 1.93727321 0.68501324 -4.27695199 -S 1.08081733 0.31628182 5.08215675 0.35051376 -0.13314488 -13.93681642 -S 2.06392126 -1.19160542 5.35516153 -19.50623578 -23.14211313 -16.57666616 -4 -Lattice="4.23809746 -3.88911709 2.95147283 0.0 3.65784673 0.79326231 0.0 0.0 4.50313987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.71102681 stress="-0.5390420407450249 0.05558683627871847 0.11452344375015362 0.05558683627871847 -0.5204660454873116 0.18719571028957058 0.11452344375015362 0.18719571028957058 -0.49889776542918335" free_energy=-6.71398145 pbc="T T T" -Sc 4.15057770 -3.49632625 6.82541654 6.47774120 -13.20200809 18.67500698 -Li 0.34372894 1.81953206 2.12449759 20.03438571 4.27271232 -12.53273972 -S 0.48510861 -0.12791518 1.93124817 5.47280762 0.54398735 -5.50832851 -S 3.39047797 -2.37547643 5.67442464 -31.98493452 8.38530842 -0.63393875 -4 -Lattice="4.23809746 -3.88911709 2.95147283 0.0 3.65784673 0.79326231 0.0 0.0 4.50313987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.06177244 stress="-0.10040222090475782 0.03271857510554931 0.004726484547139886 0.03271857510554931 -0.13557619565159992 -0.07217901852309941 0.004726484547139886 -0.07217901852309941 -0.07950412549797208" free_energy=-19.1110535 pbc="T T T" -Sc 0.13954080 0.55963884 4.04052974 0.00092275 -0.00630610 0.00674278 -Li 0.63474147 1.70043252 1.57280834 -0.07880824 0.02646339 0.01130069 -S 0.65038666 -0.39570687 2.05506879 0.02160092 0.00771701 -0.04279677 -S 2.70712684 -2.15543312 5.93570735 0.05628457 -0.02787430 0.02475329 -4 -Lattice="4.18978901 -2.41897614 -2.1e-07 0.0 4.83795179 -2.1e-07 0.0 0.0 3.70090394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.91778677 stress="0.07300799454406819 -0.010360517682321182 0.016254094843174485 -0.010360517682321182 -0.07687901492938824 0.005803221024007593 0.016254094843174485 0.005803221024007593 0.0003438909561199859" free_energy=-19.95622204 pbc="T T T" -Sc 3.32187740 2.77284643 3.13906242 -0.21884695 -1.87637525 0.72992745 -Li 3.01497146 0.01504849 1.71761198 0.39271196 0.95040406 -0.63502307 -S 1.14917127 1.31952165 2.14395279 0.14019345 1.32385621 0.38157141 -S 0.83795780 3.87036148 1.48036175 -0.31405846 -0.39788503 -0.47647580 -4 -Lattice="4.18978901 -2.41897614 -2.1e-07 0.0 4.83795179 -2.1e-07 0.0 0.0 3.70090394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.80708231 stress="0.12014288974825116 -0.048374906332923566 1.2066085442157515e-07 -0.048374906332923566 -0.08189138780123187 -2.8842700236710384e-06 1.2066085442157515e-07 -2.8842700236710384e-06 -0.022798666155645856" free_energy=-20.86016095 pbc="T T T" -Sc 3.12848474 2.59860124 3.04164299 0.00263223 -0.00245793 -0.00358346 -Li 3.13049437 0.17992411 1.18690052 -0.00235253 -0.00507641 -0.00147514 -S 1.03299060 1.38952116 3.05518070 0.00102567 0.00548513 -0.00212231 -S 1.03200817 3.80973156 1.19726468 -0.00130537 0.00204921 0.00718091 -4 -Lattice="8.04612291 -2.22115317 -0.00053838 -1.82330451 0.89653287 0.00039432 -0.00046827 0.00046591 3.05903367" Properties=species:S:1:pos:R:3 pbc="T T T" -Sc 4.34053359 -0.83982486 2.52108702 -Li 5.26509803 -1.29160955 0.98082074 -S 1.23514838 -0.17935914 2.52233496 -S 0.32578334 0.26799664 0.98580991 -4 -Lattice="3.57553508 -1.27451486 -0.35601118 0.0 7.37364686 -1.63716405 0.0 0.0 2.93404332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.80654187 stress="0.05166052497300303 0.013651058576225606 -0.009818535294907232 0.013651058576225606 -0.030993059569927785 0.0441577942041582 -0.009818535294907232 0.0441577942041582 -0.06634749665546986" free_energy=-21.83008118 pbc="T T T" -Sc 1.48409828 3.88197991 0.45697496 -0.38130882 2.93325623 -1.70300537 -Li 2.20546051 -0.46874534 1.59451050 0.04473489 0.25685504 0.01214577 -S 1.98188413 2.06111686 1.49829274 1.13024809 -2.23272308 1.86263508 -S 0.00000000 6.63628217 -1.16719135 -0.79367416 -0.95738819 -0.17177548 -4 -Lattice="3.57553508 -1.27451486 -0.35601118 0.0 7.37364686 -1.63716405 0.0 0.0 2.93404332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.38907755 stress="0.06681862437647174 -0.027009992736251518 -0.009515572410729313 -0.027009992736251518 0.008934351365614435 0.004034460043969704 -0.009515572410729313 0.004034460043969704 -0.044983671328329006" free_energy=-22.42464598 pbc="T T T" -Sc 1.47797725 4.15770321 0.27884452 -0.01884406 0.00084071 -0.02844022 -Li 2.20231440 -0.25886622 1.70055404 0.03468756 0.00345621 0.04046691 -S 1.98059793 2.04275594 1.34700007 -0.00851682 -0.00526915 0.00306154 -S 0.01055333 6.16904068 -0.94381178 -0.00732668 0.00097224 -0.01508823 -4 -Lattice="5.56838149 -2.13838933 0.36635644 0.0 4.40040266 -2.42968379 0.0 0.0 2.92604621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.75359047 stress="-0.47053514658301027 0.15323112796229363 0.03337065110418568 0.15323112796229363 -0.11337234128987735 -0.014104523294514424 0.03337065110418568 -0.014104523294514424 -0.10990635852748551" free_energy=-13.78301578 pbc="T T T" -Sc 0.47280598 2.47983074 1.08592817 13.39125276 -6.20740333 -0.79247200 -Li 2.62016889 0.79147041 1.74817099 -6.07137008 -1.59417950 0.85058765 -S 4.32942574 1.09017809 1.55380868 -7.29226427 7.32215225 -0.03162759 -S 3.89786704 -1.14336909 0.73196059 -0.02761841 0.47943058 -0.02648805 -4 -Lattice="5.56838149 -2.13838933 0.36635644 0.0 4.40040266 -2.42968379 0.0 0.0 2.92604621" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42012159 stress="-0.030097298989372447 -0.005219122792981901 0.017017871129829436 -0.005219122792981901 -0.06618706215863414 -0.017106707677655812 0.017017871129829436 -0.017106707677655812 -0.08530951411695946" free_energy=-18.48039258 pbc="T T T" -Sc 0.68477305 2.41141406 0.63881102 -0.00285911 0.00621685 -0.00564444 -Li 2.43260804 0.17974483 2.17805642 0.00434093 0.00179798 0.00367581 -S 4.17162366 1.52789816 1.54429705 -0.00056054 -0.00862792 0.00023617 -S 4.03126291 -0.90094685 0.75870389 -0.00092129 0.00061309 0.00173245 -4 -Lattice="5.77389332 -2.15225648 0.07251693 0.07148038 4.45558455 -2.63163113 -0.01494959 0.1691477 3.42711253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.15573724 stress="0.0009299651740368225 9.750257117220819e-05 0.00014182176112802257 9.750257117220819e-05 -0.0006068734291694391 0.0003992766850389932 0.00014182176112802257 0.0003992766850389932 -7.218785900286681e-06" free_energy=-19.21095004 pbc="T T T" -Sc 0.49779739 2.50504133 0.98796542 0.06945631 0.01256747 0.06696704 -Li 2.60286918 0.44946149 2.59700936 -0.01517342 -0.04249590 -0.08396616 -S 4.40351820 1.58016319 -1.68658406 -0.00634672 0.10775706 0.09338084 -S 4.32802585 -0.92463595 0.31433145 -0.04793617 -0.07782863 -0.07638172 -4 -Lattice="4.3703377 -1.9e-07 -1.9e-07 0.0 4.3703377 -1.9e-07 0.0 0.0 4.3703377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.25411207 stress="0.016029394429171288 0.0026645158371293594 0.018098824963205955 0.0026645158371293594 -0.026221574572111 0.005904801210540796 0.018098824963205955 0.005904801210540796 -0.20759945617226674" free_energy=-19.254122 pbc="T T T" -Sc 2.57055056 2.10320301 2.93417111 -0.46009890 -0.06414812 3.04541638 -S 3.93330380 -0.00000013 2.62220262 0.34090468 -0.14599540 0.98017430 -S 3.05923639 2.18516872 0.87406731 -0.21755037 0.27812388 -4.42983353 -Na 0.87406754 -0.00000004 0.43703378 0.33674459 -0.06798036 0.40424285 -4 -Lattice="4.3703377 -1.9e-07 -1.9e-07 0.0 4.3703377 -1.9e-07 0.0 0.0 4.3703377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.78706384 stress="0.028159905633544997 1.2288838661351162e-05 -3.715696461122646e-05 1.2288838661351162e-05 4.571262559269521e-06 1.7825750063522587e-08 -3.715696461122646e-05 1.7825750063522587e-08 -0.18821131725129717" free_energy=-19.78732833 pbc="T T T" -Sc 2.47543785 2.16448022 2.80976311 -0.00305956 -0.00202594 0.00020745 -S 4.02178535 -0.02033147 2.80955603 -0.00312366 0.00074023 -0.00320034 -S 2.88554623 2.16494660 0.62463991 0.00070555 0.00081283 -0.00222088 -Na 1.05438885 -0.02072375 0.62351577 0.00547767 0.00047288 0.00521378 -4 -Lattice="3.83350875 1.041e-05 3.989e-05 4.805e-05 3.83355811 -5.507e-05 2.732e-05 -7.485e-05 5.20423767" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68193571 stress="-8.01428496290788e-07 5.760607089243079e-06 3.169644303924673e-06 5.760607089243079e-06 7.5700268263457614e-06 -5.997072903986292e-06 3.169644303924673e-06 -5.997072903986292e-06 2.1584056059145816e-05" free_energy=-21.70085358 pbc="T T T" -Sc 2.29286590 1.89862954 3.34607785 -0.00082407 0.00003614 0.00053445 -S 4.20165431 3.81567569 3.34537754 0.00079296 -0.00002017 -0.00025988 -S 2.28853034 1.89881156 0.74304401 0.00004537 -0.00001176 -0.00015516 -Na 0.37224912 3.81556644 0.74328360 -0.00001426 -0.00000421 -0.00011941 -4 -Lattice="3.21626117 -1.4e-07 -1.4e-07 0.0 3.21626117 -1.4e-07 0.0 0.0 4.74169608" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.13044756 stress="-1.1467066666174637 0.09773464197836834 -0.25313712966769564 0.09773464197836834 -1.4966826096442813 0.10020736541507773 -0.25313712966769564 0.10020736541507773 -0.5675977824691524" free_energy=-1.16090779 pbc="T T T" -Li 0.79523196 3.08431933 3.41377947 2.61364571 -1.34448235 4.70861717 -S 1.59689628 1.24892332 2.00485911 -22.46841819 1.68421246 -7.66157260 -S 3.00674765 1.38491591 2.92334833 10.50893229 -2.97032073 21.40647339 -Sc 2.57300894 2.89463517 1.89667867 9.34584018 2.63059062 -18.45351796 -4 -Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.31879645 stress="-0.9030626086452005 -0.17646956387918356 -0.0005250085783800747 -0.17646956387918356 -0.5707208960167096 0.12436911919892123 -0.0005250085783800747 0.12436911919892123 -0.2740363472541317" free_energy=-9.35016898 pbc="T T T" -Li 1.88763703 0.97039734 4.47863149 -4.02798289 -2.32610001 2.88299397 -S 1.59485283 3.35315326 2.41945324 19.96401290 1.23005016 -6.85856518 -S 0.74390608 0.46816148 1.92477006 -0.51368978 6.59094155 -4.15173576 -Sc 0.00000000 2.61938744 2.81539617 -15.42234023 -5.49489170 8.12730697 -4 -Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6497595 stress="-0.10493146943191246 0.0005926306174196298 -0.06525090855950656 0.0005926306174196298 -0.31414849319713656 -0.0007447574970880514 -0.06525090855950656 -0.0007447574970880514 -0.03743363456399276" free_energy=-17.69396849 pbc="T T T" -Li 2.01565043 0.28386497 4.60885383 -0.00504744 -0.00427079 -0.00493189 -S 2.01835940 3.49234911 2.25884798 0.00079684 0.00104622 0.00802458 -S 0.73466471 1.15113519 1.56167236 0.00598449 0.00491726 -0.00490575 -Sc -0.54227859 2.48375029 3.20887679 -0.00173389 -0.00169269 0.00181306 -4 -Lattice="2.56400122 -7e-08 1.39727367 0.0 4.36564574 -1.9e-07 0.0 0.0 4.69232675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6497595 stress="-0.10493146943191246 0.0005926306174196298 -0.06525090855950656 0.0005926306174196298 -0.31414849319713656 -0.0007447574970880514 -0.06525090855950656 -0.0007447574970880514 -0.03743363456399276" free_energy=-17.69396849 pbc="T T T" -Li 2.01565043 0.28386497 4.60885383 -0.00504744 -0.00427079 -0.00493189 -S 2.01835940 3.49234911 2.25884798 0.00079684 0.00104622 0.00802458 -S 0.73466471 1.15113519 1.56167236 0.00598449 0.00491726 -0.00490575 -Sc -0.54227859 2.48375029 3.20887679 -0.00173389 -0.00169269 0.00181306 -16 -Lattice="6.67728137 1.96783014 2.98488661 0.0 6.96120981 2.98488661 0.0 0.0 7.57416597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.53107513 stress="-0.010584846888810626 -0.01807162773698614 -0.0005283951400921603 -0.01807162773698614 -0.024618262785725455 -0.005634426437637356 -0.0005283951400921603 -0.005634426437637356 -0.02032711154762595" free_energy=-71.65117285 pbc="T T T" -Sc 4.83453968 3.62028502 9.01449592 -1.78394413 0.33649052 0.33188164 -Sc 5.56440112 4.54036255 6.25583023 -0.36990960 0.93548607 -0.31159507 -Sc 5.56440112 1.63985844 6.90566896 1.99548824 0.42852998 -0.25250741 -Sc 0.00000000 1.74030245 0.74622165 0.76359816 -2.54881503 -0.64055381 -S 2.78220059 5.46073579 10.17661268 1.57393615 0.04391868 0.39713436 -S 0.55644009 3.64459074 1.74118385 0.59139021 0.44948949 0.23534793 -S 5.56440112 6.86076580 5.98843148 -0.34730541 -0.12771575 2.14560550 -S 4.45152094 1.31188677 8.93290991 0.02633372 0.72546249 -1.25153501 -S 2.22576043 7.03705239 4.36228873 -0.76218074 -0.49240182 0.26783991 -S 1.11288025 5.54887905 5.89204858 -1.11847834 -0.47030031 -0.03782836 -S 2.78220059 0.81992923 3.76842473 -0.42163690 1.63857015 1.62899265 -S 1.11288025 5.54887905 8.41677055 -0.19045876 0.13537220 -1.21292395 -Li 5.56440112 6.28066501 8.89559337 0.31166895 -0.34786357 -0.67666852 -Li 3.33864069 3.30431832 4.38094699 0.31065972 -0.14764730 -0.57116668 -Li 1.11288025 2.64837494 5.27952629 -0.27130313 -0.00544129 -0.00597449 -Li 2.78220059 0.81992923 6.29314677 -0.30785812 -0.55313450 -0.04604869 -16 -Lattice="6.67728137 1.96783014 2.98488661 0.0 6.96120981 2.98488661 0.0 0.0 7.57416597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.53107513 stress="-0.010584846888810626 -0.01807162773698614 -0.0005283951400921603 -0.01807162773698614 -0.024618262785725455 -0.005634426437637356 -0.0005283951400921603 -0.005634426437637356 -0.02032711154762595" free_energy=-71.65117285 pbc="T T T" -Sc 4.83453968 3.62028502 9.01449592 -1.78394413 0.33649052 0.33188164 -Sc 5.56440112 4.54036255 6.25583023 -0.36990960 0.93548607 -0.31159507 -Sc 5.56440112 1.63985844 6.90566896 1.99548824 0.42852998 -0.25250741 -Sc 0.00000000 1.74030245 0.74622165 0.76359816 -2.54881503 -0.64055381 -S 2.78220059 5.46073579 10.17661268 1.57393615 0.04391868 0.39713436 -S 0.55644009 3.64459074 1.74118385 0.59139021 0.44948949 0.23534793 -S 5.56440112 6.86076580 5.98843148 -0.34730541 -0.12771575 2.14560550 -S 4.45152094 1.31188677 8.93290991 0.02633372 0.72546249 -1.25153501 -S 2.22576043 7.03705239 4.36228873 -0.76218074 -0.49240182 0.26783991 -S 1.11288025 5.54887905 5.89204858 -1.11847834 -0.47030031 -0.03782836 -S 2.78220059 0.81992923 3.76842473 -0.42163690 1.63857015 1.62899265 -S 1.11288025 5.54887905 8.41677055 -0.19045876 0.13537220 -1.21292395 -Li 5.56440112 6.28066501 8.89559337 0.31166895 -0.34786357 -0.67666852 -Li 3.33864069 3.30431832 4.38094699 0.31065972 -0.14764730 -0.57116668 -Li 1.11288025 2.64837494 5.27952629 -0.27130313 -0.00544129 -0.00597449 -Li 2.78220059 0.81992923 6.29314677 -0.30785812 -0.55313450 -0.04604869 -4 -Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.75318353 stress="-0.9866717505905577 0.06491683180226818 -0.16236610086103187 0.06491683180226818 -0.8654001938860398 -0.03883123559681892 -0.16236610086103187 -0.03883123559681892 -0.17502960458253117" free_energy=-8.76566635 pbc="T T T" -Li 2.56817682 0.87199993 2.73099047 2.86487216 2.78630275 2.61430615 -S 1.54644624 3.32428559 2.16474335 20.75947531 -4.97966500 7.12144921 -S 0.04143723 2.85896277 1.85134140 -24.50137718 5.44717492 -1.21036460 -Sc 0.77066363 1.15599549 1.43414763 0.87702971 -3.25381267 -8.52539075 -4 -Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.23190552 stress="-0.6001067285639923 -0.06388154670419219 4.6346201184063615e-06 -0.06388154670419219 -0.057785781123039594 2.0227176941215296e-05 4.6346201184063615e-06 2.0227176941215296e-05 -0.03449531220996332" free_energy=-17.26594351 pbc="T T T" -Li 2.67701387 1.08906974 2.49515841 -0.00309697 -0.00238649 -0.00334585 -S 1.70349886 3.18787851 2.49248701 0.00023870 0.00015518 -0.00066353 -S -0.20381556 2.84373555 2.49267462 -0.00023017 0.00189130 0.00234708 -Sc 0.75002676 1.09055994 0.70090278 0.00308843 0.00034001 0.00166229 -4 -Lattice="3.85331815 -1.7e-07 -1.7e-07 0.0 3.85331815 -1.7e-07 0.0 0.0 3.58536885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.23190552 stress="-0.6001067285639923 -0.06388154670419219 4.6346201184063615e-06 -0.06388154670419219 -0.057785781123039594 2.0227176941215296e-05 4.6346201184063615e-06 2.0227176941215296e-05 -0.03449531220996332" free_energy=-17.26594351 pbc="T T T" -Li 2.67701387 1.08906974 2.49515841 -0.00309697 -0.00238649 -0.00334585 -S 1.70349886 3.18787851 2.49248701 0.00023870 0.00015518 -0.00066353 -S -0.20381556 2.84373555 2.49267462 -0.00023017 0.00189130 0.00234708 -Sc 0.75002676 1.09055994 0.70090278 0.00308843 0.00034001 0.00166229 -4 -Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.44633709 stress="-1.3357235576883038 0.1713556322915981 -0.10826899669986746 0.1713556322915981 -0.22431837588576553 -0.019341353766931715 -0.10826899669986746 -0.019341353766931715 -0.14502931585905715" free_energy=-10.46212313 pbc="T T T" -Li 2.57429558 3.38306559 2.31529684 -0.14286807 2.09208958 1.59397170 -S 3.31802880 1.55497944 1.63627987 36.22069742 -4.93897815 4.18055699 -S 1.85905724 1.77933781 1.48203244 -37.81763032 2.47650863 -4.12643421 -Sc 0.41305836 3.71752524 1.19421851 1.73980097 0.37037994 -1.64809447 -4 -Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.50311871 stress="-0.32584310666655814 7.947207464332013e-06 -0.009074800893512078 7.947207464332013e-06 0.034199833275959386 -3.783449290985934e-05 -0.009074800893512078 -3.783449290985934e-05 -0.23179323927131418" free_energy=-18.52839095 pbc="T T T" -Li 2.55125854 3.64116288 2.04011781 0.00394838 0.00188322 -0.00437398 -S 3.60000123 1.57641612 2.29823690 -0.00534254 -0.00365478 0.00591045 -S 1.52732537 1.57596660 1.73894304 -0.00234497 0.00095286 0.00636425 -Sc 0.48585485 3.64136244 0.55052991 0.00373913 0.00081870 -0.00790072 -4 -Lattice="4.13058357 -1.8e-07 -1.8e-07 0.0 4.13058357 -1.8e-07 0.0 0.0 2.98554584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.50311871 stress="-0.32584310666655814 7.947207464332013e-06 -0.009074800893512078 7.947207464332013e-06 0.034199833275959386 -3.783449290985934e-05 -0.009074800893512078 -3.783449290985934e-05 -0.23179323927131418" free_energy=-18.52839095 pbc="T T T" -Li 2.55125854 3.64116288 2.04011781 0.00394838 0.00188322 -0.00437398 -S 3.60000123 1.57641612 2.29823690 -0.00534254 -0.00365478 0.00591045 -S 1.52732537 1.57596660 1.73894304 -0.00234497 0.00095286 0.00636425 -Sc 0.48585485 3.64136244 0.55052991 0.00373913 0.00081870 -0.00790072 -16 -Lattice="4.91723743 -2.1e-07 -2.1e-07 0.0 8.96015675 -3.9e-07 0.0 0.0 8.45680058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.02462954 stress="-0.013344748751435532 0.00031447746987371347 -0.00877044798156126 0.00031447746987371347 -0.008495846433711736 0.002574572551146291 -0.00877044798156126 0.002574572551146291 -0.00812786961246364" free_energy=-68.18213782 pbc="T T T" -Sc 0.56799634 1.82814147 3.87361956 0.81220661 0.17551584 1.05306235 -Sc 2.04884895 8.21347696 4.22839984 0.19522420 1.36174888 1.26189571 -Sc 4.50746766 6.72011737 4.93313316 -0.50862574 -0.07427642 1.20629612 -Sc 0.00000000 4.48007837 2.81893330 -0.37279431 1.16686105 -4.89932002 -S 3.68792807 3.73339852 0.70473303 0.18346908 -0.10396747 0.99973660 -S 1.22930936 2.98671883 7.75206704 0.87291632 -0.94059787 -1.19439192 -S 3.27815830 2.98671875 7.04733352 -1.41164836 -0.10946516 1.04132420 -S 0.40976977 4.48007836 4.93313343 1.07781671 -1.67731718 2.37467882 -S 0.40976977 5.97343785 7.04733351 -0.05437805 0.36770434 0.35064362 -S 1.63907913 8.21347698 -0.00000043 1.91284551 1.25530533 0.42040348 -S 3.68792807 -0.00000016 -0.00000016 -0.89640876 -0.63434338 0.26405659 -S 4.50746766 6.72011737 0.70473287 -0.44485540 -0.29422905 0.07500006 -Li 0.00000000 0.74667970 6.34260040 -0.17001423 -0.07808999 1.32570175 -Li 4.50746766 8.21347686 2.81893295 0.25725928 0.30513966 -1.55902990 -Li 3.27815830 2.24003905 2.81893326 -1.13123808 -0.15395136 -1.27524351 -Li 2.45861872 6.72011746 2.11419975 -0.32177478 -0.56603721 -1.44481394 -16 -Lattice="5.47736454 0.24859577 0.31059088 0.51346111 9.03917222 -0.2199857 0.61143599 -0.19536461 8.03429626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.65311848 stress="5.5747555444543916e-05 -8.204464994275369e-05 -0.00011673994463020442 -8.204464994275369e-05 -0.00014199508783644836 -3.315439091445267e-05 -0.00011673994463020442 -3.315439091445267e-05 0.00028425801755401576" free_energy=-75.94783314 pbc="T T T" -Sc 0.84782327 2.09678583 3.32251195 -0.00197728 0.02940796 0.00268686 -Sc 3.25459821 8.38296701 4.20955717 0.01032461 0.00602475 0.02111903 -Sc 6.02106198 7.05229080 5.12951136 0.00698861 -0.00386918 0.01644309 -Sc -0.00764256 4.97983032 2.17054154 0.00382100 -0.00168579 0.00765456 -S 3.74575158 3.72709159 2.04902627 -0.01933875 0.02459036 -0.01084873 -S 2.14276394 2.48012733 7.23287223 -0.05982278 -0.04166594 -0.00000731 -S 4.07514475 2.44798303 6.87214051 -0.05995887 -0.00686464 -0.05315790 -S 0.98454798 4.31916463 4.24863403 -0.00837763 0.00472572 0.02896236 -S 1.44708017 5.58119100 6.66565599 0.04129617 0.02112981 0.03199011 -S 2.83583233 8.84835966 0.08166995 0.01783756 -0.03669317 -0.00792408 -S 4.15251309 0.65849084 0.21150993 -0.01098609 0.01444671 0.00821522 -S 6.21958665 6.89286453 0.89409209 0.02172132 0.03189829 0.04706949 -Li 0.81430008 0.74515799 6.27575706 -0.02481561 -0.02308435 -0.02998263 -Li 5.56698703 8.69701063 2.09361573 0.07285017 0.05711700 0.03063855 -Li 3.60442491 1.88321489 3.23800616 -0.01003396 0.01584642 0.01488166 -Li 3.09750351 6.60633423 1.00295060 0.02047153 -0.09132393 -0.10774026 -16 -Lattice="5.47736454 0.24859577 0.31059088 0.51346111 9.03917222 -0.2199857 0.61143599 -0.19536461 8.03429626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.65311848 stress="5.5747555444543916e-05 -8.204464994275369e-05 -0.00011673994463020442 -8.204464994275369e-05 -0.00014199508783644836 -3.315439091445267e-05 -0.00011673994463020442 -3.315439091445267e-05 0.00028425801755401576" free_energy=-75.94783314 pbc="T T T" -Sc 0.84782327 2.09678583 3.32251195 -0.00197728 0.02940796 0.00268686 -Sc 3.25459821 8.38296701 4.20955717 0.01032461 0.00602475 0.02111903 -Sc 6.02106198 7.05229080 5.12951136 0.00698861 -0.00386918 0.01644309 -Sc -0.00764256 4.97983032 2.17054154 0.00382100 -0.00168579 0.00765456 -S 3.74575158 3.72709159 2.04902627 -0.01933875 0.02459036 -0.01084873 -S 2.14276394 2.48012733 7.23287223 -0.05982278 -0.04166594 -0.00000731 -S 4.07514475 2.44798303 6.87214051 -0.05995887 -0.00686464 -0.05315790 -S 0.98454798 4.31916463 4.24863403 -0.00837763 0.00472572 0.02896236 -S 1.44708017 5.58119100 6.66565599 0.04129617 0.02112981 0.03199011 -S 2.83583233 8.84835966 0.08166995 0.01783756 -0.03669317 -0.00792408 -S 4.15251309 0.65849084 0.21150993 -0.01098609 0.01444671 0.00821522 -S 6.21958665 6.89286453 0.89409209 0.02172132 0.03189829 0.04706949 -Li 0.81430008 0.74515799 6.27575706 -0.02481561 -0.02308435 -0.02998263 -Li 5.56698703 8.69701063 2.09361573 0.07285017 0.05711700 0.03063855 -Li 3.60442491 1.88321489 3.23800616 -0.01003396 0.01584642 0.01488166 -Li 3.09750351 6.60633423 1.00295060 0.02047153 -0.09132393 -0.10774026 -16 -Lattice="5.00234204 -1.9e-07 0.60417861 0.0 9.18341872 -4e-07 0.0 0.0 7.93697941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.87278105 stress="-0.0041685365291781445 -0.0022093787251947898 -0.015852435474509704 -0.0022093787251947898 -0.020810840844345445 0.0056451075883780615 -0.015852435474509704 0.0056451075883780615 -0.024602969546714284" free_energy=-72.00181199 pbc="T T T" -Sc 2.45817824 6.38398292 1.57456086 -0.50785634 0.73517358 0.55704125 -Sc 3.75175653 3.82642435 2.43737864 1.36867407 -1.54455298 0.56283276 -Sc 1.66744733 8.41813379 7.47695699 0.52167293 1.98220697 0.85061811 -Sc 4.58548022 3.06113937 5.18373489 0.80418695 -1.33741845 0.07600090 -S 1.25058551 0.76528482 5.44236425 -0.67357513 1.85161129 0.99135768 -S 2.91803284 8.41813375 4.98234178 1.45197054 -0.98235234 0.82581447 -S 2.08430920 -0.00000008 2.23598594 0.77973496 -1.75562635 -2.59201510 -S 0.41686182 1.53056980 2.69600793 -2.04536010 2.27856544 -0.36987658 -S 0.00000000 3.06113954 7.27556435 -0.98494186 -0.29217791 0.83057026 -S 1.25058551 6.12227913 7.42660887 0.76465045 0.25314797 3.71725725 -S 0.83372369 7.65284887 5.39201574 -0.92565739 -0.50844536 -2.12453526 -S 0.83372369 4.59170933 6.05343079 0.09608386 -1.52479853 -2.51470294 -Li 2.50117102 3.82642440 0.30208914 -0.84253223 -0.29481439 -1.54856315 -Li 4.58548022 8.41813368 2.53807488 0.03637549 0.90239425 0.53520849 -Li 4.58548022 6.12227900 3.86090491 0.17720584 0.15045348 1.03463788 -Li 4.16861835 8.41813370 7.77904629 -0.02063204 0.08663332 -0.83164602 -16 -Lattice="5.00234204 -1.9e-07 0.60417861 0.0 9.18341872 -4e-07 0.0 0.0 7.93697941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.87278105 stress="-0.0041685365291781445 -0.0022093787251947898 -0.015852435474509704 -0.0022093787251947898 -0.020810840844345445 0.0056451075883780615 -0.015852435474509704 0.0056451075883780615 -0.024602969546714284" free_energy=-72.00181199 pbc="T T T" -Sc 2.45817824 6.38398292 1.57456086 -0.50785634 0.73517358 0.55704125 -Sc 3.75175653 3.82642435 2.43737864 1.36867407 -1.54455298 0.56283276 -Sc 1.66744733 8.41813379 7.47695699 0.52167293 1.98220697 0.85061811 -Sc 4.58548022 3.06113937 5.18373489 0.80418695 -1.33741845 0.07600090 -S 1.25058551 0.76528482 5.44236425 -0.67357513 1.85161129 0.99135768 -S 2.91803284 8.41813375 4.98234178 1.45197054 -0.98235234 0.82581447 -S 2.08430920 -0.00000008 2.23598594 0.77973496 -1.75562635 -2.59201510 -S 0.41686182 1.53056980 2.69600793 -2.04536010 2.27856544 -0.36987658 -S 0.00000000 3.06113954 7.27556435 -0.98494186 -0.29217791 0.83057026 -S 1.25058551 6.12227913 7.42660887 0.76465045 0.25314797 3.71725725 -S 0.83372369 7.65284887 5.39201574 -0.92565739 -0.50844536 -2.12453526 -S 0.83372369 4.59170933 6.05343079 0.09608386 -1.52479853 -2.51470294 -Li 2.50117102 3.82642440 0.30208914 -0.84253223 -0.29481439 -1.54856315 -Li 4.58548022 8.41813368 2.53807488 0.03637549 0.90239425 0.53520849 -Li 4.58548022 6.12227900 3.86090491 0.17720584 0.15045348 1.03463788 -Li 4.16861835 8.41813370 7.77904629 -0.02063204 0.08663332 -0.83164602 +Lattice="5.41119093 -2.4e-07 -2.4e-07 0.0 5.41119093 -2.4e-07 0.0 0.0 5.41119093" Properties=species:S:1:pos:R:3:forces:R:3 energy=10.416051864624023 pbc="T T T" +Li 1.11919218 3.65203214 0.18469180 -0.12630601 0.16660519 0.52347606 +Li 0.77002692 4.60860944 2.88261887 -8.49210167 0.11214060 0.09057412 +Li 5.35719910 2.09782146 2.17853258 -5.49769497 -0.33769479 -6.22635317 +S 2.70559547 1.62335738 3.24671474 12.56636906 -5.75174332 11.28698730 +S 3.24671456 4.32895287 2.16447669 5.56385469 16.27917290 -13.07493401 +S 4.32895274 0.54111928 3.24671477 2.30400038 -2.07710195 1.02448142 +S 4.32895274 3.24671474 3.24671487 10.17606735 2.92292309 11.97367096 +S 1.62335728 2.70559556 2.16447656 -9.43643093 3.80326843 -19.39342308 +S 1.62335728 0.54111918 2.16447644 6.23503160 -10.84469223 -16.31749535 +Sc 3.24671456 2.70559559 2.16447665 6.06883430 -9.68479252 -16.91650772 +Sc 1.08223819 1.62335734 3.24671465 -17.74733734 2.01882958 24.79781723 +Sc 2.16447637 3.78783372 3.24671484 -1.61428213 3.39308810 22.23170471 12 -Lattice="4.47311418 -2.04041335 -1.18145199 0.0 5.7119687 -0.72052234 0.0 0.0 5.64892827" Properties=species:S:1:pos:R:3:forces:R:3 energy=62.78409135 stress="-1.4466918058651028 -0.03468000272794893 0.15026167560714415 -0.03468000272794893 -1.5906831646485102 -0.3309717856294911 0.15026167560714415 -0.3309717856294911 -0.9896824869459487" free_energy=62.72857154 pbc="T T T" -Li 3.67804318 0.96986974 3.92507835 4.37569878 5.82076853 3.27062650 -Li 2.81006463 3.59386892 2.90935755 10.53869408 -6.27683749 4.75735076 -Li 0.61662881 0.02390283 3.19923107 -2.18301884 -1.13545929 2.66694136 -S 0.00000000 2.85598435 2.61983246 -10.07645924 13.79613465 -4.63397820 -S 2.23655709 1.59140355 2.35745670 9.28465062 -30.11212032 -36.22048255 -S 2.23655709 -0.12218706 4.14723749 -12.32927344 30.37814772 54.76351812 -S 4.02580276 2.40756886 2.26514470 1.43601404 4.45603879 4.11206520 -S 3.57849134 -0.65245679 3.22778296 53.34811306 -0.71097200 -6.30958435 -S 1.34193425 4.03930524 2.48142749 -31.28161139 -12.23852455 -15.32344921 -Sc 1.78924567 2.52975593 3.51320165 -6.89584143 12.85397108 48.71137560 -Sc 0.00000000 1.14239374 2.40367578 -6.55308933 -19.23226773 -13.35378664 -Sc 2.23655709 -0.69338393 2.94539963 -9.66387691 2.40112061 -42.44059658 +Lattice="5.41119093 -2.4e-07 -2.4e-07 0.0 5.41119093 -2.4e-07 0.0 0.0 5.41119093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.152767181396484 pbc="T T T" +Li 0.03729799 4.24327822 0.51073112 -0.57362258 0.22424743 0.34667715 +Li 0.19972116 4.55793307 2.31307401 -0.01018920 1.03949463 -0.28350627 +Li 0.40885151 0.94452915 1.89603319 -0.59918189 -1.10903347 0.23740751 +S 2.92892819 2.37157285 4.48012755 0.09808844 0.40483183 0.30401278 +S 3.67572990 4.08804593 1.51759153 0.25821674 0.18650389 0.59214568 +S 4.32802456 0.78185575 3.37169526 0.11483341 -0.78391516 -0.27835488 +S 5.31138243 3.77367200 4.07388633 0.28602493 0.17917466 -0.66937506 +S 1.12218197 2.75499353 1.66716048 0.16421759 0.68351620 0.37557441 +S 1.73546747 0.00733934 0.55584644 0.70799017 0.35064209 -1.12222052 +Sc 3.22679299 1.75620793 1.45055354 0.39476946 -1.32524586 0.17840931 +Sc 0.69968695 1.71443684 4.66731365 -0.89634204 -0.46263102 0.48854274 +Sc 2.51152142 4.46824426 3.63331067 0.05519459 0.61241382 -0.16931278 +4 +Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.484699249267578 pbc="T T T" +Sc 4.12515594 3.40101532 3.66706063 2.62104821 -1.11663091 1.82496905 +Li 2.89662262 0.49796848 1.99693586 0.08764464 4.73107052 -1.25352895 +S 2.59768199 2.84916208 2.07283836 -0.38835669 -1.52705669 -2.07711864 +S 0.83072904 1.24609361 2.49218720 -2.32033587 -2.08738327 1.50567818 +4 +Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.802114486694336 pbc="T T T" +Sc 4.14072035 3.03744862 3.78152522 0.17334384 -0.00114371 -0.56618977 +Li 2.93313237 0.95952402 1.94079380 0.05143556 0.00242311 0.02206618 +S 2.50955933 3.03643404 1.33288237 -0.36371273 0.00293691 0.59227645 +S 0.86677753 0.96083276 3.17382070 0.13893326 -0.00421629 -0.04815289 +4 +Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.802114486694336 pbc="T T T" +Sc 4.14072035 3.03744862 3.78152522 0.17334384 -0.00114371 -0.56618977 +Li 2.93313237 0.95952402 1.94079380 0.05143556 0.00242311 0.02206618 +S 2.50955933 3.03643404 1.33288237 -0.36371273 0.00293691 0.59227645 +S 0.86677753 0.96083276 3.17382070 0.13893326 -0.00421629 -0.04815289 +4 +Lattice="4.09477019 -1.8e-07 -1.8e-07 0.0 4.09477019 -1.8e-07 0.0 0.0 4.25965729" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.482410430908203 pbc="T T T" +Sc 1.52984136 1.34704412 3.03332534 0.53628463 7.77544498 5.08605146 +Li 2.91513688 2.87533591 2.27751284 5.93054962 0.04303229 -1.48311472 +S 1.27566034 3.64388086 2.45944020 -4.02594852 -10.56065941 -1.84310246 +S 3.68529317 0.81895420 1.70386310 -2.44088626 2.74218321 -1.75983441 +4 +Lattice="4.09477019 -1.8e-07 -1.8e-07 0.0 4.09477019 -1.8e-07 0.0 0.0 4.25965729" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.143190383911133 pbc="T T T" +Sc 1.32787910 1.14854588 3.96632257 -0.00145080 0.00270103 0.00291795 +Li 3.37512903 3.19414098 1.83386907 0.00033533 -0.00258895 0.00625518 +S 1.32778918 3.19620467 2.76119127 -0.00034172 -0.00507473 -0.38219064 +S 3.37513443 1.14632356 0.91275861 0.00145722 0.00496253 0.37301770 +4 +Lattice="4.19491339 7.1e-07 -7.86e-06 8.4e-07 4.19583125 -4.385e-05 -1.294e-05 -8.072e-05 4.92924328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.65165138244629 pbc="T T T" +Sc 1.36025169 1.17583607 4.58913816 0.00000069 0.00000514 0.00021714 +Li 3.45770836 3.27385913 2.12436566 -0.00000024 0.00008884 0.00022786 +S 1.36025503 3.27373069 3.33289223 0.00000424 0.00007433 -0.14367451 +S 3.45772457 1.17596739 0.91689891 -0.00000469 -0.00016833 0.14322950 +4 +Lattice="4.93612728 -2.7e-07 -1.03425889 0.0 4.58942692 -2e-07 0.0 0.0 3.43523123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.94583511352539 pbc="T T T" +Sc 2.05845911 0.88192298 1.32789119 6.43799686 -0.86237788 -0.52749389 +Li 0.49095260 2.61954408 1.94757046 -0.06443882 0.35368222 -0.57149661 +S 4.27280724 3.73078126 2.05404930 -2.40378380 -0.14051974 0.80696541 +S 0.00000000 0.45894269 1.37409251 -3.96977425 0.64921498 0.29202473 +4 +Lattice="4.93612728 -2.7e-07 -1.03425889 0.0 4.58942692 -2e-07 0.0 0.0 3.43523123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.04619026184082 pbc="T T T" +Sc 2.79188198 0.19930774 1.11413933 -0.37912172 -0.01908053 0.21081410 +Li 0.62038541 2.49027850 2.26312218 0.44543225 0.00403226 -0.14275268 +S 4.18062447 3.59723995 -0.57174089 -0.05011361 -0.69878674 -0.03432949 +S 4.16545442 1.40436459 -0.57140726 -0.01619668 0.71383500 -0.03373197 +4 +Lattice="3.30137106 -0.0079783 -1.52554785 0.01241385 6.40558718 -0.00554734 -0.25772123 0.00361063 3.54776086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.002437591552734 pbc="T T T" +Sc 1.88499237 0.27842551 0.75262139 0.02886152 -0.00006988 0.01486519 +Li -0.55325189 3.48777045 2.33992708 -0.00902217 -0.00083902 0.00056592 +S 3.10352238 5.15908256 -0.94340687 -0.00985101 0.04256016 -0.00817627 +S 3.09729073 1.79545772 -0.94073466 -0.00998822 -0.04165133 -0.00725496 +4 +Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40460968017578 pbc="T T T" +Sc 0.17030783 0.38465117 3.61965276 -8.31172371 -10.22376728 6.56447697 +Li 0.28771681 2.90083610 1.86500293 -2.53257298 4.07939959 -2.61669660 +S 1.22211009 1.67830937 2.72193075 10.22986603 4.61389494 -3.33181024 +S 0.00000000 5.07563958 -1.75608929 0.61443043 1.53047419 -0.61596942 +4 +Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.254840850830078 pbc="T T T" +Sc -0.21910150 0.12583967 3.49707704 -0.76043975 -0.16483635 0.56115437 +Li 0.25564730 3.01354588 1.89389310 -0.00598333 0.00669090 -0.01523898 +S 1.67711301 1.54625137 3.19183758 0.52029490 0.30591577 -0.12269662 +S -0.03352410 5.35379935 -2.13231056 0.24612814 -0.14777030 -0.42321873 +4 +Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.254840850830078 pbc="T T T" +Sc -0.21910150 0.12583967 3.49707704 -0.76043975 -0.16483635 0.56115437 +Li 0.25564730 3.01354588 1.89389310 -0.00598333 0.00669090 -0.01523898 +S 1.67711301 1.54625137 3.19183758 0.52029490 0.30591577 -0.12269662 +S -0.03352410 5.35379935 -2.13231056 0.24612814 -0.14777030 -0.42321873 +16 +Lattice="8.27274764 -3.5e-07 0.15800842 0.0 7.79617426 -3.4e-07 0.0 0.0 5.81360072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.85807037353516 pbc="T T T" +Sc 7.15872695 2.02319299 0.70562052 0.07829422 -0.74740976 0.31075376 +Sc 0.00000000 0.00000000 2.42233365 0.67178208 0.94890827 0.56174308 +Sc 4.82576943 3.89808693 0.57663812 -0.15094304 -0.86186266 -0.15118855 +Sc 2.06818691 5.84713061 1.49290203 1.13629580 0.24551654 2.65084100 +S 3.44697821 5.84713055 5.39497060 -0.77276284 0.97336185 -0.55053812 +S 5.51516512 5.19744930 4.46553926 1.65581691 -0.56588936 -0.38586515 +S 6.89395634 3.24840568 4.49187408 -0.15638632 1.37240267 0.19398031 +S 0.68939561 1.94904354 4.37336782 0.48865598 -1.44384992 0.13011788 +S 3.44697821 3.89808698 2.48817032 -1.77853751 0.52677846 0.43013561 +S 4.82576943 1.94904336 2.51450515 0.77867270 0.22863391 -2.18757319 +S 4.13637382 -0.00000017 4.43920475 -0.46261424 0.53869474 0.42383140 +S 6.20456073 7.14649284 3.50977307 -0.42168832 -0.67044681 0.54501545 +Li 1.37879130 7.14649304 4.87100167 -0.05579826 0.64390850 -0.16663077 +Li 1.37879130 3.89808707 0.02633457 0.27277201 -1.62147701 -1.26070464 +Li 7.58335203 5.19744921 0.62930753 -0.63494802 0.27596760 -0.34477055 +Li 5.51516512 7.14649286 1.07427211 -0.64861119 0.15676306 -0.19914766 +16 +Lattice="8.27274764 -3.5e-07 0.15800842 0.0 7.79617426 -3.4e-07 0.0 0.0 5.81360072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.85807037353516 pbc="T T T" +Sc 7.15872695 2.02319299 0.70562052 0.07829422 -0.74740976 0.31075376 +Sc 0.00000000 0.00000000 2.42233365 0.67178208 0.94890827 0.56174308 +Sc 4.82576943 3.89808693 0.57663812 -0.15094304 -0.86186266 -0.15118855 +Sc 2.06818691 5.84713061 1.49290203 1.13629580 0.24551654 2.65084100 +S 3.44697821 5.84713055 5.39497060 -0.77276284 0.97336185 -0.55053812 +S 5.51516512 5.19744930 4.46553926 1.65581691 -0.56588936 -0.38586515 +S 6.89395634 3.24840568 4.49187408 -0.15638632 1.37240267 0.19398031 +S 0.68939561 1.94904354 4.37336782 0.48865598 -1.44384992 0.13011788 +S 3.44697821 3.89808698 2.48817032 -1.77853751 0.52677846 0.43013561 +S 4.82576943 1.94904336 2.51450515 0.77867270 0.22863391 -2.18757319 +S 4.13637382 -0.00000017 4.43920475 -0.46261424 0.53869474 0.42383140 +S 6.20456073 7.14649284 3.50977307 -0.42168832 -0.67044681 0.54501545 +Li 1.37879130 7.14649304 4.87100167 -0.05579826 0.64390850 -0.16663077 +Li 1.37879130 3.89808707 0.02633457 0.27277201 -1.62147701 -1.26070464 +Li 7.58335203 5.19744921 0.62930753 -0.63494802 0.27596760 -0.34477055 +Li 5.51516512 7.14649286 1.07427211 -0.64861119 0.15676306 -0.19914766 +4 +Lattice="2.55396134 -1.47453046 -1.3e-07 0.0 2.94906063 -1.3e-07 0.0 0.0 6.809399" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.7564449310302734 pbc="T T T" +Li 1.49645322 -0.10594979 3.36885056 -4.13196516 -2.28121018 0.77210438 +S 0.49436639 1.17631852 2.61883246 5.02646065 6.08773232 -21.22197533 +S 0.56254408 1.43744937 4.21161413 2.88900924 -2.73512793 18.98410034 +Sc 2.29856521 1.32707742 3.40469961 -3.78350472 -1.07139623 1.46577168 +4 +Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.800883293151855 pbc="T T T" +Li 1.40681452 1.70235312 2.67863498 -3.73308301 -0.50557327 1.19784462 +S 2.99208120 -0.04677897 1.41960283 10.15669155 3.64962339 1.20598865 +S 1.34507279 -0.14160632 1.40988718 -1.74733543 -0.69426167 -0.28300259 +Sc 2.86184650 2.06536004 1.30086122 -4.67627096 -2.44978857 -2.12083101 +4 +Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.160491943359375 pbc="T T T" +Li 0.79896798 1.17165728 3.01688638 -0.02926825 0.05260686 0.09571495 +S 3.74443725 0.20118632 1.43257527 0.28305024 -0.49210179 -1.37584531 +S 1.46122763 0.02535725 1.52750371 -0.22824062 0.39411369 -1.33301711 +Sc 2.60118216 2.18112699 0.83202086 -0.02554139 0.04538110 2.61314678 +4 +Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.160491943359375 pbc="T T T" +Li 0.79896798 1.17165728 3.01688638 -0.02926825 0.05260686 0.09571495 +S 3.74443725 0.20118632 1.43257527 0.28305024 -0.49210179 -1.37584531 +S 1.46122763 0.02535725 1.52750371 -0.22824062 0.39411369 -1.33301711 +Sc 2.60118216 2.18112699 0.83202086 -0.02554139 0.04538110 2.61314678 +4 +Lattice="2.64171191 -1.52519329 -1.3e-07 0.0 3.05038627 -1.3e-07 0.0 0.0 5.96948131" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.148464202880859 pbc="T T T" +Li 0.98077557 1.37812641 4.92105079 -2.56381822 0.43001822 4.05492926 +S 0.51276051 1.43009246 2.87606102 -14.11494255 18.48589325 -1.88239098 +S 0.94345433 0.01261756 2.74456758 16.16750526 -19.94965744 -8.07107544 +Sc 2.11336953 1.22015463 3.58168888 0.51125723 1.03374326 5.89853668 +4 +Lattice="3.24391962 -2e-07 -1.12598704 0.0 3.86262638 -1.7e-07 0.0 0.0 3.98652049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.599765777587891 pbc="T T T" +Li 1.96053198 2.48324406 1.07798091 -1.37055278 4.87245846 -2.12886071 +S 1.94344181 0.56110403 1.69272571 -4.95962572 -21.52408218 -8.17228508 +S 2.97359345 1.37193908 2.45830061 10.66590500 9.57486343 19.17367554 +Sc 0.32439196 1.54505057 1.70720697 -4.33572435 7.07675982 -8.87252712 +4 +Lattice="4.13482886 -1.8e-07 -1.8e-07 0.0 4.13482886 -1.8e-07 0.0 0.0 4.13482886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.578096389770508 pbc="T T T" +Sc 0.33432746 0.17951825 1.61368397 11.07808781 7.06996727 -6.11963701 +Li 2.75714912 1.60338488 2.33906410 -0.12441397 2.51412725 1.21994197 +S 2.69200183 3.79429251 2.01091597 -10.32643032 -2.95602036 1.55167627 +S 0.82696577 2.48089736 2.48089746 -0.62724471 -6.62807369 3.34801793 +4 +Lattice="4.13482886 -1.8e-07 -1.8e-07 0.0 4.13482886 -1.8e-07 0.0 0.0 4.13482886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.754737854003906 pbc="T T T" +Sc 0.61914894 0.50005042 0.88985143 -0.00102664 -0.15063672 0.62409955 +Li 2.68614584 1.68062100 2.73172205 -0.00003836 -0.05326644 -0.01841530 +S 2.68649391 3.74163579 1.49474515 -0.00055587 -0.15530378 0.05304718 +S 0.61865545 2.13578582 3.32824292 0.00162075 0.35920703 -0.65873134 +4 +Lattice="4.99662043 8.122e-05 -2.216e-05 7.328e-05 3.71578034 0.0037247 -3.42e-06 -0.00373967 3.71588696" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.211257934570312 pbc="T T T" +Sc 0.74791165 -0.04869550 0.96874872 0.00000987 0.00004097 -0.00054438 +Li 3.24621979 1.80808295 2.82711784 0.00002434 -0.00025616 0.00039728 +S 3.24628506 3.66728541 0.97187483 0.00002174 -0.00000406 0.00030425 +S 0.74792914 1.80725692 2.82843899 -0.00005598 0.00021922 -0.00015713 +4 +Lattice="4.18154736 0.44543337 0.50173907 0.0 4.20520501 0.50173907 0.0 0.0 4.23503144" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.486337661743164 pbc="T T T" +Sc 0.38643063 3.31487966 0.77287396 -0.91342831 -0.93898201 0.00336829 +Li 3.06842242 1.33517081 1.95116100 0.53197354 -0.33652309 0.17002735 +S 1.32911060 2.22897902 2.51237453 0.79517841 -0.11923022 1.80227482 +S 0.83630947 0.08908667 2.64136668 -0.41372365 1.39473498 -1.97567046 +4 +Lattice="4.18154736 0.44543337 0.50173907 0.0 4.20520501 0.50173907 0.0 0.0 4.23503144" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.435331344604492 pbc="T T T" +Sc 0.51221919 3.26066138 0.64205892 -0.59799641 -0.27180770 -0.11538699 +Li 3.02107200 1.29837547 2.19224335 0.16841885 -0.09497254 -0.10971603 +S 1.17026817 2.22107418 2.82948531 -0.00724995 -0.14510013 0.35230649 +S 0.91671373 0.18800508 2.21398854 0.43682745 0.51188070 -0.12720343 +4 +Lattice="3.90282354 0.26816793 0.23977999 -0.42995077 6.62364018 -0.36157237 -0.16918953 -0.52838693 3.52691375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.0338134765625 pbc="T T T" +Sc 0.49863000 5.04574630 -0.20173948 0.00027039 0.00075994 -0.00058952 +Li 2.58057423 1.60349323 1.85744193 0.00032130 0.00015402 -0.00046441 +S 0.54443667 3.09356544 1.31233486 0.01268007 -0.12681668 -0.02886167 +S 0.71336741 -0.15377759 2.17265664 -0.01327179 0.12590276 0.02991563 +4 +Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.96190643310547 pbc="T T T" +Sc 0.03122094 2.61089628 5.54181225 1.17252028 -1.19073975 1.77014887 +Li 1.39875501 3.22573038 2.30406683 -3.70870757 -1.98596549 -2.86091590 +S 2.52345875 4.57336899 2.69688434 3.49247336 2.27450037 1.88471842 +S 0.00000000 1.47388660 2.45307310 -0.95628607 0.90220422 -0.79395127 +4 +Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.143470764160156 pbc="T T T" +Sc -0.01172928 1.79146068 5.77164952 0.06981254 -0.04005834 -0.13994998 +Li 1.26902502 3.98152702 1.64274017 0.06431524 0.05658927 0.09314949 +S 2.95069365 4.25627164 3.51325395 0.08307290 0.00993463 0.21430206 +S -0.25455469 1.85462293 2.06819288 -0.21720040 -0.02646560 -0.16750136 +4 +Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.143470764160156 pbc="T T T" +Sc -0.01172928 1.79146068 5.77164952 0.06981254 -0.04005834 -0.13994998 +Li 1.26902502 3.98152702 1.64274017 0.06431524 0.05658927 0.09314949 +S 2.95069365 4.25627164 3.51325395 0.08307290 0.00993463 0.21430206 +S -0.25455469 1.85462293 2.06819288 -0.21720040 -0.02646560 -0.16750136 +4 +Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.15452003479004 pbc="T T T" +Sc 1.42200891 1.34556560 0.34801041 -0.09340220 -0.66470152 0.29776424 +Li 1.39431929 3.88188330 2.07389132 1.82222641 1.90613139 0.75440830 +S 2.75774675 0.85529672 2.36636493 0.78578252 -3.57032561 -0.10887921 +S 0.00000000 2.62423139 1.52744275 -2.51460648 2.32889581 -0.94329345 +4 +Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.502227783203125 pbc="T T T" +Sc 1.38819142 1.29449985 0.56604502 -0.14227191 -0.28255790 0.02903955 +Li 1.51670199 3.75295140 2.54285155 -0.11789785 0.03310877 -0.00528932 +S 2.81546264 0.53369443 2.46377175 0.43557787 0.05749914 -0.09986742 +S -0.14628109 3.12583134 0.74304110 -0.17540804 0.19195001 0.07611729 +4 +Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.502227783203125 pbc="T T T" +Sc 1.38819142 1.29449985 0.56604502 -0.14227191 -0.28255790 0.02903955 +Li 1.51670199 3.75295140 2.54285155 -0.11789785 0.03310877 -0.00528932 +S 2.81546264 0.53369443 2.46377175 0.43557787 0.05749914 -0.09986742 +S -0.14628109 3.12583134 0.74304110 -0.17540804 0.19195001 0.07611729 +4 +Lattice="2.89757975 -2.03786888 0.95986052 0.0 4.79670162 2.45702164 0.0 0.0 4.90376854" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.168819427490234 pbc="T T T" +Sc 0.21027293 0.35248146 0.45393146 -3.10303926 -1.54198790 0.54242080 +Li 1.46451898 1.30070519 2.36910514 1.62909865 -2.90495396 -0.14093930 +S 0.93629118 2.92268629 2.92745450 -1.10730934 1.13008726 -1.53249764 +S 2.31806380 0.19128462 5.42492733 2.58124924 3.31685424 1.13101697 +4 +Lattice="2.89757975 -2.03786888 0.95986052 0.0 4.79670162 2.45702164 0.0 0.0 4.90376854" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.15987777709961 pbc="T T T" +Sc -0.19962247 0.30394179 0.65775933 -0.00317609 -0.15359809 -0.10545108 +Li 1.63831880 0.64054710 3.07105075 -0.07347453 -0.11647296 -0.03788536 +S 1.18351187 3.05967803 2.01021849 0.34242085 0.27683681 0.42563438 +S 2.30693872 0.76299057 5.43638985 -0.26577017 -0.00676591 -0.28229797 +4 +Lattice="2.80674338 -1.8974179 0.83574844 0.48134848 5.7846029 3.6165998 0.49760374 1.10470828 5.16977567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.721004486083984 pbc="T T T" +Sc 2.87699147 4.13665367 5.06714420 0.01161467 0.06809297 0.39740598 +Li 2.28160278 1.57552210 3.41330810 -0.03501614 0.01844898 -0.01498239 +S 2.29804892 5.18455537 8.04742026 -0.12074518 -0.03902084 -0.26775411 +S 2.47028152 1.99662740 6.33787985 0.14414674 -0.04752116 -0.11466950 +4 +Lattice="4.22079993 -1.8e-07 -1.8e-07 0.0 4.22079993 -1.8e-07 0.0 0.0 4.22079993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04720687866211 pbc="T T T" +Sc 2.80164835 2.65254944 2.40874921 2.32333660 -1.54100275 2.51645064 +Li 1.07917134 0.57192117 2.45437225 0.76466674 -1.71090269 0.58814597 +S 0.74734243 2.52818560 2.19676381 -0.99350393 1.12995064 -0.57834947 +S 3.37663994 0.42208014 1.68832015 -2.09449959 2.12195539 -2.52624726 +4 +Lattice="4.22079993 -1.8e-07 -1.8e-07 0.0 4.22079993 -1.8e-07 0.0 0.0 4.22079993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.723344802856445 pbc="T T T" +Sc 3.06081901 2.59790096 2.96453806 -0.04023302 0.00786694 0.09103530 +Li 0.94418020 0.48925407 2.47308721 0.00625676 -0.00560090 0.07715854 +S 0.94673762 2.59946460 1.65476028 0.00491462 -0.00313118 -0.08343551 +S 3.05306528 0.48811673 1.65581983 0.02906137 0.00086517 -0.08475828 +4 +Lattice="4.50881887 -5.831e-05 0.00101604 -5.883e-05 4.50595822 -0.00256363 -0.00013639 -0.00180941 3.2349246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.346635818481445 pbc="T T T" +Sc 3.26501712 2.77141264 2.35548799 -0.00116169 0.00842545 0.09508806 +Li 1.01023122 0.52208058 2.56045558 0.00031653 -0.00287986 0.04648753 +S 1.01048938 2.77381854 0.89245181 0.00089567 -0.00018229 -0.07013839 +S 3.26492731 0.52073085 0.89462082 -0.00005039 -0.00536344 -0.07143718 +4 +Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.05285358428955 pbc="T T T" +Li 3.04794520 2.63662454 3.36367964 0.24345194 1.26677072 2.63573456 +S 3.13654981 1.43449891 1.85220653 0.54516113 0.32391787 -1.60098875 +S 1.88583357 2.24848004 1.45610645 -3.56335497 2.92745495 -6.94355392 +Sc 1.07895678 0.35965232 2.15791361 2.77474189 -4.51814270 5.90880585 +4 +Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.01770782470703 pbc="T T T" +Li 3.18644595 2.66474226 3.52040296 0.00011471 0.27088499 0.95720214 +S 3.18646235 1.30610121 1.94685676 -0.00032054 -0.21494907 -0.95279151 +S 1.38819418 2.38233979 0.71709836 -0.00011149 -0.25524223 0.23778766 +Sc 1.38818292 0.32607258 2.64554819 0.00031646 0.19930717 -0.24219836 +4 +Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.01770782470703 pbc="T T T" +Li 3.18644595 2.66474226 3.52040296 0.00011471 0.27088499 0.95720214 +S 3.18646235 1.30610121 1.94685676 -0.00032054 -0.21494907 -0.95279151 +S 1.38819418 2.38233979 0.71709836 -0.00011149 -0.25524223 0.23778766 +Sc 1.38818292 0.32607258 2.64554819 0.00031646 0.19930717 -0.24219836 +4 +Lattice="3.07174567 -1.3e-07 -1.3e-07 0.0 3.07174567 -1.3e-07 0.0 0.0 5.10599677" Properties=species:S:1:pos:R:3:forces:R:3 energy=2.4480838775634766 pbc="T T T" +Li 2.66717637 1.79160498 1.87210362 1.38388681 -2.20710993 -4.63677883 +S 0.15053504 2.99468533 3.17363732 -9.07171917 8.10536575 6.86267090 +S 1.71448671 0.21629300 2.26420461 1.50967979 -3.80519795 -9.86059952 +Sc 0.92152370 1.53587289 3.06359816 6.17815495 -2.09305787 7.63470650 +16 +Lattice="10.04522486 5.24157757 -1.82310856 0.0 5.47466924 0.60005582 0.0 0.0 6.14724515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.18941497802734 pbc="T T T" +Sc 4.70027784 2.69073801 3.64508324 0.44613203 1.05867279 -0.85442185 +Sc 3.34840825 6.76563933 1.99143002 -1.15800416 1.08798838 1.24588418 +Sc 7.53391864 8.94963000 4.81769449 -1.03608060 1.53617656 1.10754168 +Sc 0.00000000 4.10600193 5.06047573 -0.35097051 1.62130260 -3.15290689 +S 0.00000000 1.36866731 4.24817741 0.32254472 0.56151003 -1.14843106 +S 9.20812282 5.26100188 -1.62117820 0.29568985 -2.05647540 0.76980174 +S 6.69681661 5.31927479 0.00915377 0.13892114 -2.81163979 0.51225197 +S 4.18551039 6.74621502 -0.25958206 -1.97565269 -1.08605528 1.12410557 +S 1.67420418 5.43582063 3.78208807 1.73056996 0.16062823 -0.42852271 +S 0.83710204 3.17413273 2.70945437 0.38518238 -0.37617934 -0.19573122 +S 9.20812282 7.54211408 4.26381980 0.06700048 -1.58018422 1.02343631 +S 6.69681661 8.51283189 0.87145675 -0.37069529 2.05974150 1.06566918 +Li 4.18551039 4.46510287 1.02720598 1.07190752 -0.94032753 -1.05306113 +Li 2.51130621 3.13528412 5.37921621 0.15739128 -0.47554275 -0.63992476 +Li 5.85971447 5.33869910 2.77243626 0.65261745 0.73976862 -0.30995563 +Li 1.67420418 4.97959821 0.65846084 -0.37655380 0.50061601 0.93426359 +16 +Lattice="10.04522486 5.24157757 -1.82310856 0.0 5.47466924 0.60005582 0.0 0.0 6.14724515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.18941497802734 pbc="T T T" +Sc 4.70027784 2.69073801 3.64508324 0.44613203 1.05867279 -0.85442185 +Sc 3.34840825 6.76563933 1.99143002 -1.15800416 1.08798838 1.24588418 +Sc 7.53391864 8.94963000 4.81769449 -1.03608060 1.53617656 1.10754168 +Sc 0.00000000 4.10600193 5.06047573 -0.35097051 1.62130260 -3.15290689 +S 0.00000000 1.36866731 4.24817741 0.32254472 0.56151003 -1.14843106 +S 9.20812282 5.26100188 -1.62117820 0.29568985 -2.05647540 0.76980174 +S 6.69681661 5.31927479 0.00915377 0.13892114 -2.81163979 0.51225197 +S 4.18551039 6.74621502 -0.25958206 -1.97565269 -1.08605528 1.12410557 +S 1.67420418 5.43582063 3.78208807 1.73056996 0.16062823 -0.42852271 +S 0.83710204 3.17413273 2.70945437 0.38518238 -0.37617934 -0.19573122 +S 9.20812282 7.54211408 4.26381980 0.06700048 -1.58018422 1.02343631 +S 6.69681661 8.51283189 0.87145675 -0.37069529 2.05974150 1.06566918 +Li 4.18551039 4.46510287 1.02720598 1.07190752 -0.94032753 -1.05306113 +Li 2.51130621 3.13528412 5.37921621 0.15739128 -0.47554275 -0.63992476 +Li 5.85971447 5.33869910 2.77243626 0.65261745 0.73976862 -0.30995563 +Li 1.67420418 4.97959821 0.65846084 -0.37655380 0.50061601 0.93426359 +4 +Lattice="3.67536562 -1.6e-07 -1.6e-07 0.0 3.67536562 -1.6e-07 0.0 0.0 3.45845504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.829017639160156 pbc="T T T" +Li 3.24796551 3.63799024 2.64881983 -1.73863173 5.83629322 4.91389227 +S 1.52750514 1.10642156 2.02650019 -14.93017769 -19.62564278 10.73962879 +S 2.51824530 2.11647502 1.68401794 22.41570282 8.24496746 -5.12667656 +Sc 0.73507312 2.94029254 1.38338217 -5.74689293 5.54438305 -10.52684307 +4 +Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.59115219116211 pbc="T T T" +Li 3.30947663 3.18855631 0.49532707 -0.06889816 0.45529974 -0.02232425 +S 2.25877316 1.44045384 1.30109422 11.51431656 -1.81509161 -3.88206172 +S 0.72608643 1.15476371 1.62472840 -12.95122528 -0.10398602 -0.17815828 +Sc 1.20107758 3.20287361 2.05161560 1.50580692 1.46377993 4.08254337 +4 +Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.741586685180664 pbc="T T T" +Li 3.47769531 3.24932190 0.76592333 0.00790836 -0.01832427 -0.25587660 +S 2.25726172 1.24626922 0.75034642 -1.44998419 -0.00182758 -2.55018878 +S 0.26971987 1.24523679 1.52295906 0.91928864 0.01101861 2.78374696 +Sc 1.49073689 3.24581961 2.43353648 0.52278709 0.00913319 0.02231833 +4 +Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.741586685180664 pbc="T T T" +Li 3.47769531 3.24932190 0.76592333 0.00790836 -0.01832427 -0.25587660 +S 2.25726172 1.24626922 0.75034642 -1.44998419 -0.00182758 -2.55018878 +S 0.26971987 1.24523679 1.52295906 0.91928864 0.01101861 2.78374696 +Sc 1.49073689 3.24581961 2.43353648 0.52278709 0.00913319 0.02231833 +4 +Lattice="2.46091394 -1.36574761 -0.7434742 0.0 9.17203796 -0.70932508 0.0 0.0 2.97063246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.829450607299805 pbc="T T T" +Sc 1.20147959 -0.19820713 1.50862681 3.22671413 1.44354057 -1.78795266 +Li 2.29018772 2.26183122 1.85281603 0.44225127 0.81496656 0.27646410 +S 0.56073873 5.77910017 1.69996920 -1.86900210 -2.37686920 -0.25260067 +S 2.21482255 6.73239558 1.39178510 -1.79996288 0.11836180 1.76408935 +4 +Lattice="2.46091394 -1.36574761 -0.7434742 0.0 9.17203796 -0.70932508 0.0 0.0 2.97063246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.54030990600586 pbc="T T T" +Sc 1.01722338 0.17359139 1.41473005 0.06311899 0.10174999 0.04719335 +Li 2.11761086 2.36509093 1.44150714 0.20215952 0.32229078 0.05757304 +S 0.46636876 5.69372856 2.14270200 -0.19957478 -0.20845103 0.05696553 +S 2.66602556 6.34270906 1.45425791 -0.06570376 -0.21558985 -0.16173214 +4 +Lattice="2.7482919 -1.48963109 -1.52908307 0.32517643 9.97560642 -0.35579869 -0.53123627 0.16687335 3.83833653" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.103113174438477 pbc="T T T" +Sc 0.47487322 0.06381897 1.54057065 0.01438465 0.17825499 -0.00632954 +Li 1.95416979 2.81622706 1.61747111 0.18303986 0.25641316 0.01345984 +S 0.14139160 6.35921167 3.19196803 0.05626113 0.37319088 -0.01557766 +S 1.10935608 8.47207881 -0.66513289 -0.25368565 -0.80785900 0.00844740 +4 +Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80459976196289 pbc="T T T" +Sc 0.11973909 4.04672360 1.96991351 0.64021575 -1.90730357 -1.87859845 +Li 2.76496888 3.17455826 2.29262885 -1.05436945 0.65780371 2.21209645 +S 3.57169115 0.56794066 2.00828121 0.40971500 -0.90195352 1.40140820 +S 1.20639256 1.33820374 1.94579536 0.00443854 2.15145302 -1.73490560 +4 +Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.566539764404297 pbc="T T T" +Sc 0.36525123 3.83857877 1.59605524 -0.30241910 0.63753557 -0.05866943 +Li 2.64539077 3.27417094 3.05360819 0.06937800 -0.08481489 0.07928143 +S 3.29080299 0.39072465 2.51362341 0.18959834 -0.40814537 -0.33580965 +S 1.36134669 1.62395184 1.05333206 0.04344276 -0.14457530 0.31519747 +4 +Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.566539764404297 pbc="T T T" +Sc 0.36525123 3.83857877 1.59605524 -0.30241910 0.63753557 -0.05866943 +Li 2.64539077 3.27417094 3.05360819 0.06937800 -0.08481489 0.07928143 +S 3.29080299 0.39072465 2.51362341 0.18959834 -0.40814537 -0.33580965 +S 1.36134669 1.62395184 1.05333206 0.04344276 -0.14457530 0.31519747 +4 +Lattice="3.47225695 -1.07977799 -1.3367417 0.0 4.26651631 -0.02942028 0.0 0.0 5.05869339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.225624084472656 pbc="T T T" +Sc 3.37783854 2.72959475 1.68788801 -4.18069935 -4.90858603 1.64961040 +Li 1.42896676 1.41842694 2.96975799 -0.40494686 4.15503597 0.95684135 +S 3.33426154 0.51444090 3.09568072 4.67538929 2.55599833 2.95995712 +S 1.73612847 -0.31341429 2.23893535 -0.08974418 -1.80244792 -5.56640863 +4 +Lattice="3.47225695 -1.07977799 -1.3367417 0.0 4.26651631 -0.02942028 0.0 0.0 5.05869339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.700664520263672 pbc="T T T" +Sc 3.09997920 2.96678594 2.15510581 0.08234487 -0.47896588 0.66738635 +Li 1.84873682 0.95439896 3.13185663 -0.01099567 0.17609090 0.09097785 +S 3.96588012 0.81731863 3.10797071 0.18659696 0.11205471 -0.24740660 +S 0.96259918 -0.38945531 1.59732897 -0.25794631 0.19082023 -0.51095754 +4 +Lattice="4.0309118 -0.57614782 -1.39210203 0.65820151 4.98129212 -0.09207313 -0.85886682 0.19941196 4.35941328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.978822708129883 pbc="T T T" +Sc 0.05842289 4.80176793 3.55647715 0.07353392 -0.01505002 0.04066471 +Li 1.36447344 2.05114958 1.69185655 0.00811212 0.00059495 -0.00082250 +S -0.22832179 2.30561833 3.63259754 -0.02399509 0.00444499 -0.01245527 +S 1.66216767 4.54571270 1.62304434 -0.05765095 0.01001010 -0.02738692 +4 +Lattice="3.81621149 -2.20329103 -1.9e-07 0.0 4.40658161 -1.9e-07 0.0 0.0 4.03928832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.837141990661621 pbc="T T T" +Sc 3.54811080 -1.87105300 1.01165497 4.22125387 2.99568439 -8.96206665 +Li 1.79020561 0.43656533 2.21192908 0.51520741 -3.70849586 0.81178826 +S 0.55342188 2.86530135 2.28024971 -4.91409254 -0.20304406 -0.48753887 +S 2.28972689 2.20329093 2.42357313 0.17762917 0.91585535 8.63781548 +4 +Lattice="3.81621149 -2.20329103 -1.9e-07 0.0 4.40658161 -1.9e-07 0.0 0.0 4.03928832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.98807716369629 pbc="T T T" +Sc 3.67477918 -1.72363338 0.47410125 -0.17538205 -0.31070560 -0.08709881 +Li 2.08479943 0.01822266 2.69251124 -0.13040680 0.49814183 0.20236108 +S 0.25479905 3.12385737 2.21132112 0.42821625 -0.40902734 -0.29265279 +S 2.16708752 2.21565797 2.54947327 -0.12242800 0.22159141 0.17739055 +4 +Lattice="5.23196501 -2.08903597 1.35831018 -0.13374977 4.6223673 -0.27398622 1.13085887 0.30953938 4.67395943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.102127075195312 pbc="T T T" +Sc 3.57800228 2.88891368 1.47025894 0.39977074 0.00544909 -0.10091433 +Li 3.66824645 0.72449796 4.07428349 0.24329859 0.00430447 -0.05823844 +S 1.37573932 2.85685026 2.00842062 -0.28811738 -0.00433253 0.07160464 +S 4.42664156 3.04791915 3.73843829 -0.35495183 -0.00542103 0.08754810 +16 +Lattice="6.29151651 -3.32770594 -2.39217928 0.0 7.11735954 -2.39217928 0.0 0.0 7.50861695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.8165512084961 pbc="T T T" +Sc 2.42986509 4.08210243 2.49806450 0.67671686 -1.46107054 -1.88622415 +Sc 1.04858611 -0.55461767 5.85848421 -1.18729913 1.63608813 0.72486520 +Sc 0.00000000 2.37245316 2.33119734 1.53194022 0.98593050 -4.26941156 +Sc 3.67005128 4.58308448 -2.33683274 -3.17543769 -1.29191911 -0.94277090 +S 2.09717215 1.26321785 2.15952230 -0.41372079 1.15313530 0.67389131 +S 4.19434436 2.52643575 3.69332651 0.24668178 0.53892142 -0.67429113 +S 4.19434436 0.15398252 3.23928343 0.07710376 0.73944819 0.28934115 +S 1.57287913 -0.83192648 0.65339136 0.41493520 -1.59697556 -0.99733067 +S 4.71863738 -1.30955284 1.56147746 0.72786808 1.20487380 2.66150022 +S 0.00000000 1.77933988 -0.59804482 0.30579677 0.44283360 0.85813808 +S 0.52429302 3.87448422 0.28236807 0.46389744 -0.97428668 0.70569205 +S 4.19434436 2.52643575 -1.31241815 0.13488436 -1.16522360 1.73919523 +Li 0.00000000 0.00000000 3.12859042 0.67921805 -2.02322268 0.00413050 +Li 3.67005128 -0.16182190 -1.36776467 1.16112101 1.47133648 -0.75748217 +Li 0.52429302 3.28137095 4.86174286 0.05483255 -0.04675752 1.63637757 +Li 5.24293040 1.37870477 0.99110590 -1.69853854 0.38688844 0.23437923 +16 +Lattice="6.29151651 -3.32770594 -2.39217928 0.0 7.11735954 -2.39217928 0.0 0.0 7.50861695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.8165512084961 pbc="T T T" +Sc 2.42986509 4.08210243 2.49806450 0.67671686 -1.46107054 -1.88622415 +Sc 1.04858611 -0.55461767 5.85848421 -1.18729913 1.63608813 0.72486520 +Sc 0.00000000 2.37245316 2.33119734 1.53194022 0.98593050 -4.26941156 +Sc 3.67005128 4.58308448 -2.33683274 -3.17543769 -1.29191911 -0.94277090 +S 2.09717215 1.26321785 2.15952230 -0.41372079 1.15313530 0.67389131 +S 4.19434436 2.52643575 3.69332651 0.24668178 0.53892142 -0.67429113 +S 4.19434436 0.15398252 3.23928343 0.07710376 0.73944819 0.28934115 +S 1.57287913 -0.83192648 0.65339136 0.41493520 -1.59697556 -0.99733067 +S 4.71863738 -1.30955284 1.56147746 0.72786808 1.20487380 2.66150022 +S 0.00000000 1.77933988 -0.59804482 0.30579677 0.44283360 0.85813808 +S 0.52429302 3.87448422 0.28236807 0.46389744 -0.97428668 0.70569205 +S 4.19434436 2.52643575 -1.31241815 0.13488436 -1.16522360 1.73919523 +Li 0.00000000 0.00000000 3.12859042 0.67921805 -2.02322268 0.00413050 +Li 3.67005128 -0.16182190 -1.36776467 1.16112101 1.47133648 -0.75748217 +Li 0.52429302 3.28137095 4.86174286 0.05483255 -0.04675752 1.63637757 +Li 5.24293040 1.37870477 0.99110590 -1.69853854 0.38688844 0.23437923 +16 +Lattice="4.50629988 2.7008336 -1.35582432 0.0 7.1403899 0.85859861 0.0 0.0 11.04209613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.18787384033203 pbc="T T T" +Sc 0.64308874 7.33888520 4.35464224 -0.91083241 -1.14366281 1.06176662 +Sc 1.12657497 2.46030587 5.39674164 -1.59337687 0.09665108 -0.50906152 +Sc 1.12657497 0.67520840 0.58121856 -3.45577335 1.79671884 -1.35147643 +Sc 0.75105000 2.83026889 8.34180091 -0.48976719 -1.63533139 1.52510595 +S 1.50209994 7.44563529 9.53685403 -0.69078290 1.90778208 0.82413393 +S 1.50209994 6.85060275 6.70478011 -0.61602080 2.37872410 -1.07053661 +S 0.37552497 4.98532941 8.74098582 -0.47682500 0.84742981 -0.32252157 +S 0.75105000 3.42530142 0.13177870 0.52534366 -2.06328917 -0.95423478 +S 1.87762497 5.29057476 0.85609702 -0.72297615 0.09166864 0.02631259 +S 1.50209994 5.06550528 4.64978118 0.52305323 -0.83475536 -0.26390374 +S 0.00000000 2.97516248 3.11827346 1.57321644 -1.88057685 1.40810800 +S 3.00419994 7.15584817 0.66024071 3.05094433 -0.80899537 -0.86740708 +Li 3.37972491 2.62065767 7.33625374 1.58758283 -0.97550941 -0.00317091 +Li 2.62867491 1.57548626 2.88980116 1.00553274 0.41027209 -0.35619369 +Li 3.00419994 4.77571822 8.65561328 -0.78749198 1.12784910 0.86838067 +Li 3.37972491 3.21569021 4.64727960 1.47817278 0.68502438 -0.01530104 +16 +Lattice="4.56408673 3.15550254 -1.85624046 0.47428743 7.30573264 0.96676982 -1.13519956 0.11836372 11.90418406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.04498291015625 pbc="T T T" +Sc 2.11366754 6.97834177 5.33874009 0.06852125 0.23299320 0.09467397 +Sc 0.09636964 2.85844351 4.54871810 -0.56078362 -0.14607881 -0.30547950 +Sc 0.37692065 0.97330601 0.11392142 -0.03701426 -0.39875376 0.13496850 +Sc -0.37810147 3.46403652 9.66587432 0.02024066 -0.12839592 0.30202675 +S -0.25280370 8.39909802 10.44173114 -0.20343886 -0.13820261 -0.03563437 +S 1.53013698 8.56667832 7.18632799 0.25281715 -0.01852401 0.02980000 +S 0.37569386 5.36478783 8.48439522 -0.05315912 0.17520148 -0.26210809 +S 0.42034496 3.43893812 0.12746888 -0.15113187 -0.25001329 -0.26509178 +S 1.83023123 5.94762927 0.90220022 0.39050847 0.65564305 0.38820812 +S 1.64710098 4.75174396 4.50621590 0.18291423 -0.14860480 0.04416558 +S 0.52752092 1.14187404 2.76030354 0.03311394 -0.09169865 -0.20576598 +S 3.27328050 7.50802064 1.12787670 -0.06148916 0.00296043 -0.14600159 +Li 2.85956283 2.10656221 7.52783490 0.00744167 -0.00429176 0.20109713 +Li 2.82498683 1.67956393 2.05047576 0.12151069 0.37498292 0.19276783 +Li 1.46793414 6.68447373 10.46839582 0.06212624 -0.07854167 -0.07198439 +Li 3.64298716 3.56262271 5.31119426 -0.07217738 -0.03867586 -0.09564209 +16 +Lattice="4.56408673 3.15550254 -1.85624046 0.47428743 7.30573264 0.96676982 -1.13519956 0.11836372 11.90418406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.04498291015625 pbc="T T T" +Sc 2.11366754 6.97834177 5.33874009 0.06852125 0.23299320 0.09467397 +Sc 0.09636964 2.85844351 4.54871810 -0.56078362 -0.14607881 -0.30547950 +Sc 0.37692065 0.97330601 0.11392142 -0.03701426 -0.39875376 0.13496850 +Sc -0.37810147 3.46403652 9.66587432 0.02024066 -0.12839592 0.30202675 +S -0.25280370 8.39909802 10.44173114 -0.20343886 -0.13820261 -0.03563437 +S 1.53013698 8.56667832 7.18632799 0.25281715 -0.01852401 0.02980000 +S 0.37569386 5.36478783 8.48439522 -0.05315912 0.17520148 -0.26210809 +S 0.42034496 3.43893812 0.12746888 -0.15113187 -0.25001329 -0.26509178 +S 1.83023123 5.94762927 0.90220022 0.39050847 0.65564305 0.38820812 +S 1.64710098 4.75174396 4.50621590 0.18291423 -0.14860480 0.04416558 +S 0.52752092 1.14187404 2.76030354 0.03311394 -0.09169865 -0.20576598 +S 3.27328050 7.50802064 1.12787670 -0.06148916 0.00296043 -0.14600159 +Li 2.85956283 2.10656221 7.52783490 0.00744167 -0.00429176 0.20109713 +Li 2.82498683 1.67956393 2.05047576 0.12151069 0.37498292 0.19276783 +Li 1.46793414 6.68447373 10.46839582 0.06212624 -0.07854167 -0.07198439 +Li 3.64298716 3.56262271 5.31119426 -0.07217738 -0.03867586 -0.09564209 +4 +Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.017995834350586 pbc="T T T" +Li 1.79450101 -2.66064966 -1.02055668 -0.24117339 1.94299650 -0.41113639 +S 0.85686132 -1.28901910 2.74821446 0.33740640 -6.99633932 2.52158165 +S 1.10238658 0.33739892 2.26020973 -0.22214174 5.22313786 -1.27066934 +Sc 0.57377096 -0.11847090 -0.23447880 0.12590885 -0.16979659 -0.83977544 +4 +Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.183462142944336 pbc="T T T" +Li 1.80176474 -2.59404538 -1.42521534 -0.00697923 0.00151202 -0.00328994 +S 0.61726333 -1.36954691 3.09587360 -0.07607222 0.03482533 -1.06773901 +S 1.07263595 0.61537344 2.18718501 0.06936646 -0.02666152 1.09132779 +Sc 0.83585588 -0.38252194 -0.10445459 0.01368475 -0.00967574 -0.02029866 +4 +Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.183462142944336 pbc="T T T" +Li 1.80176474 -2.59404538 -1.42521534 -0.00697923 0.00151202 -0.00328994 +S 0.61726333 -1.36954691 3.09587360 -0.07607222 0.03482533 -1.06773901 +S 1.07263595 0.61537344 2.18718501 0.06936646 -0.02666152 1.09132779 +Sc 0.83585588 -0.38252194 -0.10445459 0.01368475 -0.00967574 -0.02029866 +4 +Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.282564163208008 pbc="T T T" +Li 3.00660127 3.74684224 0.70547977 0.10711768 0.81505030 -1.85780001 +S 0.79637362 1.49564708 1.36344600 -0.80595362 12.27333069 -12.46335983 +S 0.77144615 0.14577422 2.07140596 0.38163447 -15.33631134 9.10936260 +Sc 2.69127919 1.92234239 2.02409639 0.31720072 2.24793029 5.21179914 +4 +Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.43031120300293 pbc="T T T" +Li 2.78890854 3.74897424 0.69714901 0.00407024 0.00080294 0.00444518 +S 0.85424996 1.82863455 0.69817813 -0.01258742 0.00507619 -0.00330581 +S 0.84594910 -0.09388573 2.38451222 0.02429148 0.00171385 0.00171798 +Sc 2.77659259 1.82688287 2.38458877 -0.01577431 -0.00759305 -0.00285738 +4 +Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.43031120300293 pbc="T T T" +Li 2.78890854 3.74897424 0.69714901 0.00407024 0.00080294 0.00444518 +S 0.85424996 1.82863455 0.69817813 -0.01258742 0.00507619 -0.00330581 +S 0.84594910 -0.09388573 2.38451222 0.02429148 0.00171385 0.00171798 +Sc 2.77659259 1.82688287 2.38458877 -0.01577431 -0.00759305 -0.00285738 +4 +Lattice="2.90485579 0.72813757 0.92997467 0.0 2.84382422 0.66109209 0.0 0.0 6.03035955" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.13262939453125 pbc="T T T" +Li 2.19369803 1.76477642 1.61151422 0.02551289 0.80232275 -4.30416441 +S 1.39574693 1.80891272 3.30885757 -7.68740225 -0.08219767 5.37400436 +S 0.32694042 0.98832790 2.34571334 7.03622246 -1.31626964 -5.05609608 +Sc 2.32388463 3.14195185 3.75110644 0.62566864 0.59614277 3.98625779 +4 +Lattice="3.21377477 -1e-07 1.26035587 0.0 3.06293264 -1.3e-07 0.0 0.0 5.15128276" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.1317291259765625 pbc="T T T" +Li 1.63573085 2.62134864 1.63641439 1.23884320 -1.31353891 -3.39178348 +S 0.69396135 0.00232327 3.18394375 9.80732059 -2.39359045 6.89154148 +S 2.60525098 0.73117707 3.04778980 -6.00932884 -7.07947588 -20.80372047 +Sc 0.00000000 1.53146632 3.09076975 -5.03683281 10.78660774 17.30396461 +4 +Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.891435623168945 pbc="T T T" +Li 0.06729428 3.43406428 0.47125022 -1.26050806 0.55251735 -2.61082458 +S 1.98283962 0.24957431 1.59532758 0.96866411 -0.58153719 -0.93421727 +S 3.22931165 2.37989632 1.84104014 3.89581060 1.70223927 2.49119544 +Sc 1.11640973 2.36338483 1.99240643 -3.60396576 -1.67321956 1.05384624 +4 +Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.748615264892578 pbc="T T T" +Li 0.04815306 3.64871483 0.64490934 0.22960353 -0.37208164 -0.00145125 +S 2.04241489 0.22966665 0.64369530 -0.20202108 -0.09580798 0.00336456 +S 3.29326622 2.44040958 2.30501244 0.02509773 0.22196841 -0.00038897 +Sc 1.01202111 2.10812867 2.30640728 -0.05267995 0.24592146 -0.00152412 +4 +Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.748615264892578 pbc="T T T" +Li 0.04815306 3.64871483 0.64490934 0.22960353 -0.37208164 -0.00145125 +S 2.04241489 0.22966665 0.64369530 -0.20202108 -0.09580798 0.00336456 +S 3.29326622 2.44040958 2.30501244 0.02509773 0.22196841 -0.00038897 +Sc 1.01202111 2.10812867 2.30640728 -0.05267995 0.24592146 -0.00152412 +4 +Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.949176788330078 pbc="T T T" +Sc 3.62280421 2.92050657 5.59810831 -1.06581616 1.26191020 -1.01967692 +Li 0.44870809 0.78852460 2.20436480 0.91201562 0.38706696 -0.69739336 +S 1.93086605 2.63242343 2.64710624 -1.59875369 -1.00133395 0.50011647 +S 3.67288948 4.54456139 2.78354570 1.75255370 -0.64764309 1.21695387 +4 +Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.72194480895996 pbc="T T T" +Sc 2.99110689 3.32923295 5.29428164 0.02539473 0.68164349 0.04267722 +Li 0.70960037 0.69395042 2.02385233 0.04795634 0.00982789 0.13695760 +S 1.82924174 1.96461210 3.71160336 0.02491439 -0.39014727 -0.36199570 +S 4.14531879 4.89822050 2.20338769 -0.09826523 -0.30132395 0.18236095 +4 +Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.72194480895996 pbc="T T T" +Sc 2.99110689 3.32923295 5.29428164 0.02539473 0.68164349 0.04267722 +Li 0.70960037 0.69395042 2.02385233 0.04795634 0.00982789 0.13695760 +S 1.82924174 1.96461210 3.71160336 0.02491439 -0.39014727 -0.36199570 +S 4.14531879 4.89822050 2.20338769 -0.09826523 -0.30132395 0.18236095 +4 +Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.954488754272461 pbc="T T T" +Li 1.24720800 0.89301656 0.99667530 2.35941553 0.61240619 -4.49261284 +S 2.90958198 -0.19102666 1.51345448 1.75529802 5.54881716 -4.66847658 +S 1.82678112 2.56378377 2.14559897 -1.02846265 -9.65079594 1.08766365 +Sc 0.33475845 -0.19327287 2.39587088 -3.08625078 3.48957300 8.07342720 +4 +Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.490095138549805 pbc="T T T" +Li 1.58687809 1.73796856 0.76444618 -0.01016362 0.00539228 0.00067459 +S 2.69894725 -0.19658427 0.76530898 0.00647391 0.00114706 -0.00243880 +S 1.57444148 1.73204247 2.76115315 -0.01723788 -0.01464917 0.00535450 +Sc 0.45806273 -0.20092596 2.76069140 0.02092747 0.00810988 -0.00359002 +4 +Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.490095138549805 pbc="T T T" +Li 1.58687809 1.73796856 0.76444618 -0.01016362 0.00539228 0.00067459 +S 2.69894725 -0.19658427 0.76530898 0.00647391 0.00114706 -0.00243880 +S 1.57444148 1.73204247 2.76115315 -0.01723788 -0.01464917 0.00535450 +Sc 0.45806273 -0.20092596 2.76069140 0.02092747 0.00810988 -0.00359002 +4 +Lattice="3.41202675 -1.96993483 -1.7e-07 0.0 3.93986926 -1.7e-07 0.0 0.0 3.44678658" Properties=species:S:1:pos:R:3:forces:R:3 energy=24.09876251220703 pbc="T T T" +Li 1.11018564 1.27798149 1.93095681 -0.42455974 0.28079543 -0.56182790 +S 2.94711405 -1.69939747 1.71699632 -8.09110165 50.79907227 12.50228786 +S 0.88870580 -0.46308100 1.76232484 22.05665779 5.35776997 5.13710499 +Sc 3.07082407 0.98496749 1.37871508 -13.54099655 -56.43765259 -17.07756615 12 -Lattice="4.47311418 -2.04041335 -1.18145199 0.0 5.7119687 -0.72052234 0.0 0.0 5.64892827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.53453965 stress="-0.41947273691612214 -0.0484439763833558 0.021016386491263923 -0.0484439763833558 -0.39091836215114995 -0.006051908262872089 0.021016386491263923 -0.006051908262872089 -0.30599468689987763" free_energy=-52.66485248 pbc="T T T" -Li 4.11953584 0.78970215 -0.99034397 0.09709271 -0.01791933 0.00820123 -Li 2.74236356 3.99192935 3.31722382 0.00332076 -0.01377037 0.01280582 -Li 0.22926370 5.42926603 3.06619752 -0.20422093 -0.12582526 -0.05821430 -S 4.02776583 1.02816807 0.91336698 -0.00251401 0.00862224 -0.00621502 -S 2.00715540 2.06114977 1.22932160 0.01254948 0.05010033 -0.07656110 -S 2.01416490 -0.11082935 -0.54765227 0.06082814 -0.01899242 0.04204608 -S 4.07446488 2.36307346 3.55487584 0.03212691 0.02279634 0.06525252 -S 4.15378388 -0.55713629 3.26470291 0.00680153 -0.03033261 -0.07384139 -S 1.20281374 4.04034674 2.02710201 -0.04762328 0.10172988 0.09368240 -Sc 1.82498317 2.05516164 4.07211228 0.02405863 0.03067720 0.02723899 -Sc 0.12031286 0.59167884 1.15302118 0.02469967 0.00838233 0.06469600 -Sc 2.50638831 -0.32492954 1.73506707 -0.00711960 -0.01546833 -0.09909122 -4 -Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.93252578 stress="-0.8661488635360819 -0.07479840449186013 0.11232501902327098 -0.07479840449186013 -0.8160900261777182 0.06551163913351243 0.11232501902327098 0.06551163913351243 -0.15616401972278737" free_energy=-9.95334301 pbc="T T T" -Li 0.75713292 1.96634156 1.57316692 -1.89460387 1.93895708 -0.98540361 -S 2.16008145 0.83957867 1.38067047 -7.31305952 -2.01086003 -3.07391632 -S 3.81931779 0.18046815 1.30888266 14.79752977 5.29922585 -6.24868238 -Sc 2.71826418 2.71826430 2.07214117 -5.58986638 -5.22732289 10.30800231 -4 -Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35278935 stress="-0.5188457341643916 0.0627504846873871 9.487555743017868e-06 0.0627504846873871 -0.14023062060899097 -4.2363637765547405e-05 9.487555743017868e-06 -4.2363637765547405e-05 -0.09121690992284388" free_energy=-17.39790504 pbc="T T T" -Li 0.72294333 2.15856101 1.15266034 -0.00017968 -0.00214016 -0.00085554 -S 2.04876104 0.66713522 1.15168910 -0.00211088 0.00383721 -0.00044491 -S 3.96124687 0.14893737 1.15181123 0.00360683 -0.00068040 0.00014827 -Sc 2.72184511 2.73001912 2.87870054 -0.00131627 -0.00101664 0.00115217 -4 -Lattice="3.88323455 -1.7e-07 -1.7e-07 0.0 3.88323455 -1.7e-07 0.0 0.0 3.4535682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35278935 stress="-0.5188457341643916 0.0627504846873871 9.487555743017868e-06 0.0627504846873871 -0.14023062060899097 -4.2363637765547405e-05 9.487555743017868e-06 -4.2363637765547405e-05 -0.09121690992284388" free_energy=-17.39790504 pbc="T T T" -Li 0.72294333 2.15856101 1.15266034 -0.00017968 -0.00214016 -0.00085554 -S 2.04876104 0.66713522 1.15168910 -0.00211088 0.00383721 -0.00044491 -S 3.96124687 0.14893737 1.15181123 0.00360683 -0.00068040 0.00014827 -Sc 2.72184511 2.73001912 2.87870054 -0.00131627 -0.00101664 0.00115217 -4 -Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.90274095 stress="-1.1627267858519983 0.061869599782640894 0.1505910756827341 0.061869599782640894 -0.8864304982311224 0.19457298731792855 0.1505910756827341 0.19457298731792855 -0.2558004981282024" free_energy=-6.92667473 pbc="T T T" -Li 3.22099292 0.35208664 2.34957313 -2.05602646 0.53028101 3.23988802 -S 1.18987114 3.20821297 1.59077347 -4.89639038 15.45535328 -4.83390850 -S 1.22810299 1.69538608 2.44331693 -7.52427272 -12.82863510 13.74287312 -Sc 2.83318512 2.23026285 1.59090203 14.47668955 -3.15699919 -12.14885265 -4 -Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.08550006 stress="0.024718227189100675 -1.8659366022375555e-06 2.604468786915905e-05 -1.8659366022375555e-06 -0.20281280959383227 4.272315493270741e-05 2.604468786915905e-05 4.272315493270741e-05 -0.20864099395801147" free_energy=-21.1116223 pbc="T T T" -Li 3.00673864 0.01368480 2.96588573 -0.00234088 -0.00262140 0.00094967 -S 1.23140357 3.73016444 1.04335193 0.00028588 -0.00177507 -0.00649371 -S 1.23152767 1.87003003 2.99863002 0.00462733 0.00474559 -0.00187706 -Sc 3.00248224 1.87206923 0.96669791 -0.00257233 -0.00034912 0.00742110 -4 -Lattice="3.5414814 -1.5e-07 -1.5e-07 0.0 3.71710452 -1.6e-07 0.0 0.0 3.97725451" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.08550006 stress="0.024718227189100675 -1.8659366022375555e-06 2.604468786915905e-05 -1.8659366022375555e-06 -0.20281280959383227 4.272315493270741e-05 2.604468786915905e-05 4.272315493270741e-05 -0.20864099395801147" free_energy=-21.1116223 pbc="T T T" -Li 3.00673864 0.01368480 2.96588573 -0.00234088 -0.00262140 0.00094967 -S 1.23140357 3.73016444 1.04335193 0.00028588 -0.00177507 -0.00649371 -S 1.23152767 1.87003003 2.99863002 0.00462733 0.00474559 -0.00187706 -Sc 3.00248224 1.87206923 0.96669791 -0.00257233 -0.00034912 0.00742110 -4 -Lattice="3.59690603 -1.6e-07 -1.6e-07 0.0 3.59690603 -1.6e-07 0.0 0.0 3.59690603" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.72046655 stress="-1.1871944510151724 0.28434974450726924 -0.07764881179447054 0.28434974450726924 -1.8706908999167942 -0.003623179020738336 -0.07764881179447054 -0.003623179020738336 -0.125440411251069" free_energy=-1.74176232 pbc="T T T" -Li 2.72362167 0.26901316 1.14931087 0.13886614 -3.42862105 -4.44828929 -S 1.51447808 2.45151436 2.17515033 8.43998674 10.92796130 1.65111584 -S 3.32022274 1.87242792 1.86649898 -13.41636944 11.88768283 -4.18639825 -Sc 1.07907181 0.71938127 2.15814368 4.83751656 -19.38702308 6.98357170 -4 -Lattice="3.48922358 -1.5e-07 -1.5e-07 0.0 3.68643494 -1.6e-07 0.0 0.0 5.27481676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.40310376 stress="-1.229195144856529 0.02208855888330786 0.07713675382323992 0.02208855888330786 -0.8831808854403675 -0.003568160904223825 0.07713675382323992 -0.003568160904223825 -0.16360823032676225" free_energy=-4.42689638 pbc="T T T" -Sc 2.89489628 1.04692981 2.66875761 -9.70518644 0.82442351 16.63215007 -Li 0.90176667 2.61487220 2.49911271 0.13825205 -0.06434641 3.01983587 -S 2.61878658 2.84706633 1.98376008 -1.04484316 1.38874821 -9.90760282 -S 1.04676707 0.73728702 2.10992679 10.61177755 -2.14882530 -9.74438312 -4 -Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.77475239 stress="-0.8052202215420069 -0.051869921019384285 0.006483253728177233 -0.051869921019384285 -1.2573829544548552 -0.41905930710357797 0.006483253728177233 -0.41905930710357797 -0.34942277944391786" free_energy=-9.77477723 pbc="T T T" -Li 2.02017816 1.70569694 5.14174075 3.82943638 2.86339740 -2.10679240 -S 0.19588233 1.15383703 1.79668254 -11.90000157 -13.02177822 2.20542102 -S 2.68292723 0.09608747 1.40688193 7.42625335 -5.57443805 3.36394309 -Sc 0.85459859 2.77556147 2.20623352 0.64431184 15.73281886 -3.46257171 -4 -Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.90851296 stress="-0.3637583235292707 0.1279982663257197 -0.003990561200928991 0.1279982663257197 -0.24133879994262367 -0.029818915848456754 -0.003990561200928991 -0.029818915848456754 -0.3338574730000205" free_energy=-20.93396649 pbc="T T T" -Li 3.03642497 1.73151223 5.32178292 0.00435491 0.00752778 -0.00148902 -S -0.30906216 1.13030056 1.78524741 -0.00693268 -0.00454049 0.00412084 -S 2.12205520 -0.48923305 1.80911827 -0.00456179 -0.00151148 0.00342276 -Sc 0.90416838 3.35860316 1.63539018 0.00713957 -0.00147581 -0.00605458 -4 -Lattice="4.27299293 -0.20249812 1.75138149 0.0 3.0389576 1.65780103 0.0 0.0 3.63936298" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.90851296 stress="-0.3637583235292707 0.1279982663257197 -0.003990561200928991 0.1279982663257197 -0.24133879994262367 -0.029818915848456754 -0.003990561200928991 -0.029818915848456754 -0.3338574730000205" free_energy=-20.93396649 pbc="T T T" -Li 3.03642497 1.73151223 5.32178292 0.00435491 0.00752778 -0.00148902 -S -0.30906216 1.13030056 1.78524741 -0.00693268 -0.00454049 0.00412084 -S 2.12205520 -0.48923305 1.80911827 -0.00456179 -0.00151148 0.00342276 -Sc 0.90416838 3.35860316 1.63539018 0.00713957 -0.00147581 -0.00605458 -4 -Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.45882059 stress="-0.5057690998795031 0.14972645048972122 0.12142201662689497 0.14972645048972122 -0.9437813340485364 -0.07914329562909572 0.12142201662689497 -0.07914329562909572 -0.640478022764817" free_energy=-10.47346541 pbc="T T T" -Li 0.52416240 2.53586074 1.94841418 1.60521843 0.54905991 -3.90653852 -S 2.89945071 0.62156926 1.81274127 2.91265955 -15.23639173 -2.58161869 -S 2.58472452 2.18412089 2.05806130 -6.90500257 20.28100979 8.44677771 -Sc 0.88821003 0.00000008 1.44870262 2.38712459 -5.59367798 -1.95862049 -4 -Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.66442741 stress="-0.6818102961485931 -2.4343758043682474e-06 -0.04269724662805416 -2.4343758043682474e-06 -0.412092431626125 -3.802670642490005e-06 -0.04269724662805416 -3.802670642490005e-06 -0.6634135563027185" free_energy=-13.69641364 pbc="T T T" -Li 0.73227833 2.50799089 1.64367442 0.00641245 -0.00021841 0.00100171 -S 2.71549208 0.16314478 1.98786167 0.00074310 -0.00195382 0.00024676 -S 2.69671768 2.50759319 2.02919137 -0.00644532 0.00430526 0.00060124 -Sc 0.75205957 0.16282207 1.60719185 -0.00071024 -0.00213303 -0.00184970 -4 -Lattice="2.9607001 -2e-07 -1.36007973 0.0 4.68987156 -2.1e-07 0.0 0.0 3.46892896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.66442741 stress="-0.6818102961485931 -2.4343758043682474e-06 -0.04269724662805416 -2.4343758043682474e-06 -0.412092431626125 -3.802670642490005e-06 -0.04269724662805416 -3.802670642490005e-06 -0.6634135563027185" free_energy=-13.69641364 pbc="T T T" -Li 0.73227833 2.50799089 1.64367442 0.00641245 -0.00021841 0.00100171 -S 2.71549208 0.16314478 1.98786167 0.00074310 -0.00195382 0.00024676 -S 2.69671768 2.50759319 2.02919137 -0.00644532 0.00430526 0.00060124 -Sc 0.75205957 0.16282207 1.60719185 -0.00071024 -0.00213303 -0.00184970 -4 -Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64305501 stress="-0.09010637382033132 -0.02752767026270666 0.012787850636448383 -0.02752767026270666 0.10382689687915837 0.023440288662586885 0.012787850636448383 0.023440288662586885 -0.0648350986036308" free_energy=-18.66414719 pbc="T T T" -Sc 1.99209653 2.27959223 2.62524735 -2.56909746 -1.12084105 0.95597389 -Li 3.77609064 2.48270517 1.36410106 2.66762758 1.51962651 -1.13238468 -S 4.21091341 0.44785600 1.89727500 0.11196366 1.75098851 1.01328137 -S 1.91363992 4.30568988 1.28553536 -0.21049378 -2.14977396 -0.83687058 -4 -Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.31112405 stress="-0.020469714358722964 -6.351603105354714e-06 -2.262983963771493e-07 -6.351603105354714e-06 0.04631333315982937 -9.156871227264885e-05 -2.262983963771493e-07 -9.156871227264885e-05 -0.09109446689911405" free_energy=-23.33499978 pbc="T T T" -Sc 1.77740115 1.65612079 2.59802435 -0.00200375 0.00218836 -0.00141992 -Li 4.16899532 3.19510330 0.98230143 0.00059232 -0.00541060 0.00638122 -S 4.16923466 1.14965909 2.60006839 0.00143420 0.00081745 -0.00194466 -S 1.77710927 3.51496009 0.99176460 -0.00002276 0.00240479 -0.00301664 -4 -Lattice="4.7840998 -2.1e-07 -2.1e-07 0.0 4.7840998 -2.1e-07 0.0 0.0 3.21383771" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.31112405 stress="-0.020469714358722964 -6.351603105354714e-06 -2.262983963771493e-07 -6.351603105354714e-06 0.04631333315982937 -9.156871227264885e-05 -2.262983963771493e-07 -9.156871227264885e-05 -0.09109446689911405" free_energy=-23.33499978 pbc="T T T" -Sc 1.77740115 1.65612079 2.59802435 -0.00200375 0.00218836 -0.00141992 -Li 4.16899532 3.19510330 0.98230143 0.00059232 -0.00541060 0.00638122 -S 4.16923466 1.14965909 2.60006839 0.00143420 0.00081745 -0.00194466 -S 1.77710927 3.51496009 0.99176460 -0.00002276 0.00240479 -0.00301664 -4 -Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.07137761 stress="-0.8257612932021134 -0.0793225056776462 -0.03136726126667995 -0.0793225056776462 -0.7550146751211414 -0.09235519958849221 -0.03136726126667995 -0.09235519958849221 -0.42927079317047045" free_energy=-11.09130016 pbc="T T T" -Li 3.38795922 0.27296490 0.18883618 -0.74512829 1.26621053 -4.21172331 -S 1.92949081 3.63607740 2.09743644 -0.20246338 5.02656085 6.42437667 -S 0.18130284 3.38511255 1.75695771 2.82095665 2.07671810 2.41402868 -Sc 2.61766382 1.86975998 1.35822163 -1.87336497 -8.36948948 -4.62668204 -4 -Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.91836102 stress="-0.9049134228947051 8.32960537979659e-05 0.00023291269211859418 8.32960537979659e-05 -0.3888413304576414 -0.00024877307209799477 0.00023291269211859418 -0.00024877307209799477 -0.3307467893242647" free_energy=-11.9869226 pbc="T T T" -Li 2.96422074 -0.04581960 0.30371360 -0.00117808 -0.00062215 -0.00101595 -S 1.98866325 3.69287378 2.05477966 -0.00245683 -0.00016417 0.00124727 -S 0.19983021 3.69324202 2.05505953 0.00225329 0.00405007 0.00189404 -Sc 2.96370252 1.82361867 0.98789915 0.00138162 -0.00326375 -0.00212536 -4 -Lattice="3.73951974 -1.6e-07 -1.6e-07 0.0 3.73951974 -1.6e-07 0.0 0.0 3.39555353" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.91836102 stress="-0.9049134228947051 8.32960537979659e-05 0.00023291269211859418 8.32960537979659e-05 -0.3888413304576414 -0.00024877307209799477 0.00023291269211859418 -0.00024877307209799477 -0.3307467893242647" free_energy=-11.9869226 pbc="T T T" -Li 2.96422074 -0.04581960 0.30371360 -0.00117808 -0.00062215 -0.00101595 -S 1.98866325 3.69287378 2.05477966 -0.00245683 -0.00016417 0.00124727 -S 0.19983021 3.69324202 2.05505953 0.00225329 0.00405007 0.00189404 -Sc 2.96370252 1.82361867 0.98789915 0.00138162 -0.00326375 -0.00212536 -16 -Lattice="7.14746322 -3.1e-07 -3.1e-07 0.0 7.14746322 -3.1e-07 0.0 0.0 7.14746322" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.34640511 stress="-0.011710364654198804 -0.027211515437187438 0.0018379968361600502 -0.027211515437187438 -0.01787814921160033 0.011411517558451694 0.0018379968361600502 0.011411517558451694 -0.03254742211502379" free_energy=-70.48898734 pbc="T T T" -Sc 0.45182503 0.27590843 7.02168427 -1.85845529 -0.60268031 1.63891051 -Sc 1.19124389 5.95621927 2.38248741 -0.88287579 0.90564953 -0.36163377 -Sc 2.38248772 -0.00000010 4.76497540 -1.71588038 1.23497111 -0.07179935 -Sc 2.97810970 5.95621920 -0.00000039 2.35872373 -0.63296649 1.45984643 -S 6.55184131 1.19124361 2.38248738 2.07262017 -1.61014558 -1.65006439 -S 4.16935352 1.19124371 4.16935329 0.77005801 -0.70232917 -0.35856692 -S 4.16935352 3.57373143 5.95621899 -0.55533735 1.40413003 -0.59042735 -S 4.76497550 3.57373140 3.57373125 -0.36846774 0.95273046 -0.25724178 -S 4.76497550 4.16935331 1.19124351 -1.37352573 0.25957936 0.75121904 -S 5.95621933 2.38248746 -0.00000036 -0.17745987 0.50316043 0.57085808 -S 0.00000000 4.16935352 2.97810952 0.44469484 -0.31157852 0.84356527 -S 0.59562191 1.78686578 5.36059731 0.70100316 0.75103098 -0.94314965 -Li 4.76497550 5.95621912 5.36059695 1.26777707 -0.45141590 -1.31348628 -Li 1.19124389 4.76497545 5.36059716 -0.81972360 -1.46346516 -0.57296914 -Li 2.38248772 1.19124379 1.78686565 0.43011532 0.58147870 0.83717084 -Li 2.38248772 3.57373151 0.59562165 -0.29326654 -0.81814947 0.01776848 -16 -Lattice="7.14746322 -3.1e-07 -3.1e-07 0.0 7.14746322 -3.1e-07 0.0 0.0 7.14746322" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.34640511 stress="-0.011710364654198804 -0.027211515437187438 0.0018379968361600502 -0.027211515437187438 -0.01787814921160033 0.011411517558451694 0.0018379968361600502 0.011411517558451694 -0.03254742211502379" free_energy=-70.48898734 pbc="T T T" -Sc 0.45182503 0.27590843 7.02168427 -1.85845529 -0.60268031 1.63891051 -Sc 1.19124389 5.95621927 2.38248741 -0.88287579 0.90564953 -0.36163377 -Sc 2.38248772 -0.00000010 4.76497540 -1.71588038 1.23497111 -0.07179935 -Sc 2.97810970 5.95621920 -0.00000039 2.35872373 -0.63296649 1.45984643 -S 6.55184131 1.19124361 2.38248738 2.07262017 -1.61014558 -1.65006439 -S 4.16935352 1.19124371 4.16935329 0.77005801 -0.70232917 -0.35856692 -S 4.16935352 3.57373143 5.95621899 -0.55533735 1.40413003 -0.59042735 -S 4.76497550 3.57373140 3.57373125 -0.36846774 0.95273046 -0.25724178 -S 4.76497550 4.16935331 1.19124351 -1.37352573 0.25957936 0.75121904 -S 5.95621933 2.38248746 -0.00000036 -0.17745987 0.50316043 0.57085808 -S 0.00000000 4.16935352 2.97810952 0.44469484 -0.31157852 0.84356527 -S 0.59562191 1.78686578 5.36059731 0.70100316 0.75103098 -0.94314965 -Li 4.76497550 5.95621912 5.36059695 1.26777707 -0.45141590 -1.31348628 -Li 1.19124389 4.76497545 5.36059716 -0.81972360 -1.46346516 -0.57296914 -Li 2.38248772 1.19124379 1.78686565 0.43011532 0.58147870 0.83717084 -Li 2.38248772 3.57373151 0.59562165 -0.29326654 -0.81814947 0.01776848 +Lattice="4.66050697 -2e-07 -2e-07 0.0 4.66050697 -2e-07 0.0 0.0 7.25557495" Properties=species:S:1:pos:R:3:forces:R:3 energy=21.8869571685791 pbc="T T T" +Li 1.96325063 2.02514781 5.27668825 3.02922034 -4.47996569 5.22689295 +Li 4.20895292 3.52743129 3.37811120 3.26709175 -0.18559703 -2.25320911 +Li 2.27853985 1.53747510 2.88824970 -3.82996130 -6.83675718 -2.81040072 +S 1.86420279 4.19445633 4.35334522 4.36755514 10.69940090 7.22482872 +S 4.19445627 1.39815228 4.35334524 -13.36571884 20.57476044 23.82730484 +S 0.46605070 0.46605072 2.90223001 8.20855427 -2.24540091 -12.99354744 +S 1.39815209 3.26235496 2.90223022 -8.68374538 0.97989178 -20.83470154 +S 2.79630418 4.19445639 2.90223026 4.51945114 19.98835373 -12.25057030 +S 0.93210139 2.79630424 4.35334510 -8.85370064 -6.55994320 9.81243801 +Sc 2.79630418 2.79630430 3.62778774 7.16852474 -12.13855743 15.80645752 +Sc 4.19445627 1.86420298 2.90223023 0.22792868 7.87467575 -25.90345764 +Sc 0.00000000 0.00000000 4.35334497 3.94480085 -27.67085648 15.14795876 12 -Lattice="5.41119093 -2.4e-07 -2.4e-07 0.0 5.41119093 -2.4e-07 0.0 0.0 5.41119093" Properties=species:S:1:pos:R:3:forces:R:3 energy=51.11818646 stress="-1.6044670077175553 -0.2803552214460075 0.03464549810512377 -0.2803552214460075 -1.540304533078105 0.04427627644109485 0.03464549810512377 0.04427627644109485 -1.0914970447495373" free_energy=51.06260971 pbc="T T T" -Li 1.11919218 3.65203214 0.18469180 -0.35093517 0.53386151 -0.15785721 -Li 0.77002692 4.60860944 2.88261887 -7.64729622 -1.86506554 1.73035174 -Li 5.35719910 2.09782146 2.17853258 -6.12436079 -1.43067629 -5.90083279 -S 2.70559547 1.62335738 3.24671474 29.63014449 -23.94656407 31.31529336 -S 3.24671456 4.32895287 2.16447669 21.24351049 45.92698055 -29.07798561 -S 4.32895274 0.54111928 3.24671477 2.72236158 -2.02633654 1.70374348 -S 4.32895274 3.24671474 3.24671487 28.86726580 10.05364485 26.70602659 -S 1.62335728 2.70559556 2.16447656 -32.76227627 9.03947200 -54.90197361 -S 1.62335728 0.54111918 2.16447644 9.11801834 -29.61346461 -32.81979403 -Sc 3.24671456 2.70559559 2.16447665 15.49256445 -18.19552488 -37.02717153 -Sc 1.08223819 1.62335734 3.24671465 -52.13137618 -2.79379372 51.48745852 -Sc 2.16447637 3.78783372 3.24671484 -8.05762051 14.31746675 46.94274110 +Lattice="4.66050697 -2e-07 -2e-07 0.0 4.66050697 -2e-07 0.0 0.0 7.25557495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.88593864440918 pbc="T T T" +Li 1.43518653 3.29328847 7.28395159 0.02719379 -0.02078264 0.08046590 +Li -0.06138810 4.01510161 3.77458681 0.08662234 -0.12919797 0.29994038 +Li 1.99975787 0.02415402 2.01015586 -0.11243835 -0.02721292 -0.08688234 +S 2.25401509 -0.25171091 4.29070758 -0.19022609 0.23334868 -0.02103660 +S 3.62487726 2.67967009 6.65818887 0.17710766 -0.00003994 0.05851130 +S 1.38999448 0.90723953 -0.36356745 0.28557485 -0.47475433 0.18232679 +S 2.09790647 2.30504588 2.20154912 0.03539370 0.23704635 -0.29851004 +S 4.25404859 4.34989500 1.59340922 0.15288836 -0.47959095 -0.23091009 +S -0.21159503 1.66981790 4.11237326 -0.09614891 0.18548465 0.14395642 +Sc 2.07668150 2.13840969 4.70982896 -0.15587941 -0.30786300 -0.12015116 +Sc 4.47753206 1.96892423 1.66422546 -0.38061699 0.61253846 -0.07853970 +Sc 3.75575460 0.30199398 6.25772905 0.17052847 0.17102328 0.07082953 12 -Lattice="5.41119093 -2.4e-07 -2.4e-07 0.0 5.41119093 -2.4e-07 0.0 0.0 5.41119093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.32922198 stress="-0.2104108446306446 0.021949521758993326 -0.0003740664245248735 0.021949521758993326 -0.2797997389614637 0.01225654604184323 -0.0003740664245248735 0.01225654604184323 -0.21851145543815942" free_energy=-60.40346729 pbc="T T T" -Li 0.03729799 4.24327822 0.51073112 -0.00983433 0.01239748 -0.01166661 -Li 0.19972116 4.55793307 2.31307401 0.01356687 -0.00803978 0.00801703 -Li 0.40885151 0.94452915 1.89603319 0.01355926 -0.00648528 0.00128956 -S 2.92892819 2.37157285 4.48012755 -0.00878775 -0.02292801 -0.01115478 -S 3.67572990 4.08804593 1.51759153 -0.00262428 0.00635112 -0.00096282 -S 4.32802456 0.78185575 3.37169526 0.02251752 0.00303559 -0.00848303 -S 5.31138243 3.77367200 4.07388633 -0.03561261 -0.00856921 -0.00927739 -S 1.12218197 2.75499353 1.66716048 -0.01276652 0.00562536 -0.02067920 -S 1.73546747 0.00733934 0.55584644 -0.00710250 0.00085847 0.00060873 -Sc 3.22679299 1.75620793 1.45055354 -0.00801558 -0.00190678 0.01030796 -Sc 0.69968695 1.71443684 4.66731365 -0.00531149 0.01173982 0.01425344 -Sc 2.51152142 4.46824426 3.63331067 0.04041142 0.00792122 0.02774711 -4 -Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99222914 stress="-0.13122021883893414 -0.01741111469724924 -0.03984007367310599 -0.01741111469724924 -0.19680587802645336 0.023084772390157698 -0.03984007367310599 0.023084772390157698 0.010624236996730492" free_energy=-19.99347568 pbc="T T T" -Sc 4.12515594 3.40101532 3.66706063 2.37975358 -1.21872954 1.35584572 -Li 2.89662262 0.49796848 1.99693586 -0.13688667 4.87460282 -0.84015598 -S 2.59768199 2.84916208 2.07283836 -0.18533039 -2.25246641 -2.24571582 -S 0.83072904 1.24609361 2.49218720 -2.05753652 -1.40340686 1.73002607 -4 -Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.31385864 stress="-0.013238430753913547 4.713802399780967e-05 0.03796591379521396 4.713802399780967e-05 -0.1337795211635134 1.659966176932495e-05 0.03796591379521396 1.659966176932495e-05 -0.027054410935266598" free_energy=-23.31385908 pbc="T T T" -Sc 4.14072035 3.03744862 3.78152522 0.00444453 0.00076774 0.00486470 -Li 2.93313237 0.95952402 1.94079380 -0.00371169 0.00305119 -0.00234117 -S 2.50955933 3.03643404 1.33288237 -0.00167548 0.00179304 0.00373743 -S 0.86677753 0.96083276 3.17382070 0.00094264 -0.00561197 -0.00626097 -4 -Lattice="4.15364521 -1.8e-07 -1.8e-07 0.0 4.15364521 -1.8e-07 0.0 0.0 4.15364521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.31385864 stress="-0.013238430753913547 4.713802399780967e-05 0.03796591379521396 4.713802399780967e-05 -0.1337795211635134 1.659966176932495e-05 0.03796591379521396 1.659966176932495e-05 -0.027054410935266598" free_energy=-23.31385908 pbc="T T T" -Sc 4.14072035 3.03744862 3.78152522 0.00444453 0.00076774 0.00486470 -Li 2.93313237 0.95952402 1.94079380 -0.00371169 0.00305119 -0.00234117 -S 2.50955933 3.03643404 1.33288237 -0.00167548 0.00179304 0.00373743 -S 0.86677753 0.96083276 3.17382070 0.00094264 -0.00561197 -0.00626097 -4 -Lattice="4.09477019 -1.8e-07 -1.8e-07 0.0 4.09477019 -1.8e-07 0.0 0.0 4.25965729" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.91637005 stress="-0.24280145886522725 -0.009876488262635371 -0.02845957633387032 -0.009876488262635371 -0.4612412695243343 -0.05233473979799569 -0.02845957633387032 -0.05233473979799569 -0.038782314061588385" free_energy=-16.91645899 pbc="T T T" -Sc 1.52984136 1.34704412 3.03332534 1.38560764 9.41807618 5.14782429 -Li 2.91513688 2.87533591 2.27751284 5.47339126 0.09905681 -1.49765057 -S 1.27566034 3.64388086 2.45944020 -3.92585916 -12.06816349 -1.15147192 -S 3.68529317 0.81895420 1.70386310 -2.93313973 2.55103050 -2.49870180 -4 -Lattice="4.09477019 -1.8e-07 -1.8e-07 0.0 4.09477019 -1.8e-07 0.0 0.0 4.25965729" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.78085818 stress="-0.08434109650940178 -1.6065644490023508e-08 -1.961819913731199e-05 -1.6065644490023508e-08 -0.08508813118988685 3.521349598262719e-05 -1.961819913731199e-05 3.521349598262719e-05 -0.055825278080352835" free_energy=-23.78085824 pbc="T T T" -Sc 1.32787910 1.14854588 3.96632257 -0.00142277 0.00273450 0.00226502 -Li 3.37512903 3.19414098 1.83386907 0.00026726 -0.00229559 0.00795406 -S 1.32778918 3.19620467 2.76119127 -0.00031523 -0.00655296 -0.00275221 -S 3.37513443 1.14632356 0.91275861 0.00147074 0.00611405 -0.00746687 -4 -Lattice="4.19491339 7.1e-07 -7.86e-06 8.4e-07 4.19583125 -4.385e-05 -1.294e-05 -8.072e-05 4.92924328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.32989665 stress="8.947615271555959e-06 2.4847447830141252e-08 -4.884542626824979e-07 2.4847447830141252e-08 2.3733506971917488e-05 -3.5092011249000996e-06 -4.884542626824979e-07 -3.5092011249000996e-06 3.0573670445609844e-05" free_energy=-24.32989665 pbc="T T T" -Sc 1.36025169 1.17583607 4.58913816 0.00000953 -0.00007347 0.00031315 -Li 3.45770836 3.27385913 2.12436566 -0.00000187 0.00013172 0.00030106 -S 1.36025503 3.27373069 3.33289223 0.00000815 0.00016969 -0.00009482 -S 3.45772457 1.17596739 0.91689891 -0.00001581 -0.00022793 -0.00051939 -4 -Lattice="4.93612728 -2.7e-07 -1.03425889 0.0 4.58942692 -2e-07 0.0 0.0 3.43523123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.88313812 stress="-0.1345605456983585 -0.014706572698729522 0.03163979889101625 -0.014706572698729522 -0.07033203516834141 -0.0410493184123237 0.03163979889101625 -0.0410493184123237 -0.08729743558494947" free_energy=-16.92941669 pbc="T T T" -Sc 2.05845911 0.88192298 1.32789119 6.64943621 -0.23575862 -0.57929505 -Li 0.49095260 2.61954408 1.94757046 0.37463181 -0.06189293 -0.83964535 -S 4.27280724 3.73078126 2.05404930 -3.68572473 -0.51978113 0.86839783 -S 0.00000000 0.45894269 1.37409251 -3.33834329 0.81743267 0.55054256 -4 -Lattice="4.93612728 -2.7e-07 -1.03425889 0.0 4.58942692 -2e-07 0.0 0.0 3.43523123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.0810499 stress="0.012234778597762948 0.000322500861198436 0.018209349781569354 0.000322500861198436 -0.08673786004355108 0.0001118433621322756 0.018209349781569354 0.0001118433621322756 -0.03012394240648753" free_energy=-20.15486464 pbc="T T T" -Sc 2.79188198 0.19930774 1.11413933 0.00415012 0.00544733 0.00079664 -Li 0.62038541 2.49027850 2.26312218 -0.00503216 0.00109663 -0.00164308 -S 4.18062447 3.59723995 -0.57174089 -0.00863864 -0.00462412 0.00086647 -S 4.16545442 1.40436459 -0.57140726 0.00952067 -0.00191983 -0.00002003 -4 -Lattice="3.30137106 -0.0079783 -1.52554785 0.01241385 6.40558718 -0.00554734 -0.25772123 0.00361063 3.54776086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.94250429 stress="-3.5723421036702725e-05 2.8251754152671757e-06 1.0232704551520566e-05 2.8251754152671757e-06 -1.4816344023386713e-06 6.269159011310921e-07 1.0232704551520566e-05 6.269159011310921e-07 -1.1692824471902318e-05" free_energy=-23.94387361 pbc="T T T" -Sc 1.88499237 0.27842551 0.75262139 0.00014054 0.00005082 -0.00034968 -Li -0.55325189 3.48777045 2.33992708 -0.00050954 -0.00040096 0.00064309 -S 3.10352238 5.15908256 -0.94340687 0.00004294 0.00015426 -0.00037156 -S 3.09729073 1.79545772 -0.94073466 0.00032606 0.00019588 0.00007815 -4 -Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62145889 stress="-0.17014889860512436 -0.0801953950406814 0.0961414724757916 -0.0801953950406814 -0.23226981699070368 0.1480583144894184 0.0961414724757916 0.1480583144894184 -0.07454881092969698" free_energy=-18.64637155 pbc="T T T" -Sc 0.17030783 0.38465117 3.61965276 -8.94576380 -10.68176280 6.52808058 -Li 0.28771681 2.90083610 1.86500293 -2.96580768 4.43905826 -2.78649046 -S 1.22211009 1.67830937 2.72193075 11.47618392 5.04320732 -3.40515441 -S 0.00000000 5.07563958 -1.75608929 0.43538756 1.19949722 -0.33643571 -4 -Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.43873966 stress="-0.06801747944342493 0.027978265053959773 0.051427118015776756 0.027978265053959773 -0.013273890358842516 -0.010712213645603087 0.051427118015776756 -0.010712213645603087 0.013397351678544727" free_energy=-23.44860893 pbc="T T T" -Sc -0.21910150 0.12583967 3.49707704 -0.00171580 0.00186704 -0.00802046 -Li 0.25564730 3.01354588 1.89389310 0.00632653 -0.00059625 0.00683099 -S 1.67711301 1.54625137 3.19183758 -0.00888006 0.00384711 -0.00105921 -S -0.03352410 5.35379935 -2.13231056 0.00426933 -0.00511790 0.00224868 -4 -Lattice="2.70325345 -0.78268711 -1.19346185 0.0 6.34454947 -3.44663738 0.0 0.0 4.51339918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.43873966 stress="-0.06801747944342493 0.027978265053959773 0.051427118015776756 0.027978265053959773 -0.013273890358842516 -0.010712213645603087 0.051427118015776756 -0.010712213645603087 0.013397351678544727" free_energy=-23.44860893 pbc="T T T" -Sc -0.21910150 0.12583967 3.49707704 -0.00171580 0.00186704 -0.00802046 -Li 0.25564730 3.01354588 1.89389310 0.00632653 -0.00059625 0.00683099 -S 1.67711301 1.54625137 3.19183758 -0.00888006 0.00384711 -0.00105921 -S -0.03352410 5.35379935 -2.13231056 0.00426933 -0.00511790 0.00224868 -16 -Lattice="8.27274764 -3.5e-07 0.15800842 0.0 7.79617426 -3.4e-07 0.0 0.0 5.81360072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.73070528 stress="-0.025431514791206224 0.011605220047909464 0.004572933629715339 0.011605220047909464 -0.018250841761377923 0.010681918271566383 0.004572933629715339 0.010681918271566383 0.0029135968964951707" free_energy=-73.85305082 pbc="T T T" -Sc 7.15872695 2.02319299 0.70562052 -0.02010010 -0.10366798 0.30966467 -Sc 0.00000000 0.00000000 2.42233365 -0.04992985 1.11626859 0.89496903 -Sc 4.82576943 3.89808693 0.57663812 -0.60046431 -0.10235088 -0.39723659 -Sc 2.06818691 5.84713061 1.49290203 1.41654802 -0.41845128 1.99142387 -S 3.44697821 5.84713055 5.39497060 -1.93590980 0.57114587 0.73272451 -S 5.51516512 5.19744930 4.46553926 1.80783363 -2.43173853 0.49973023 -S 6.89395634 3.24840568 4.49187408 -0.10382614 1.19251127 0.11052041 -S 0.68939561 1.94904354 4.37336782 0.13694818 -1.53888288 0.14157309 -S 3.44697821 3.89808698 2.48817032 -1.34694922 0.63913053 0.00110105 -S 4.82576943 1.94904336 2.51450515 1.27053014 -0.26782695 -1.52890932 -S 4.13637382 -0.00000017 4.43920475 -1.32726901 0.68052190 0.49312481 -S 6.20456073 7.14649284 3.50977307 1.39029793 0.90758618 -1.59557554 -Li 1.37879130 7.14649304 4.87100167 0.06029583 0.54393158 0.00251407 -Li 1.37879130 3.89808707 0.02633457 0.36210099 -1.25428072 -1.10603923 -Li 7.58335203 5.19744921 0.62930753 -0.55802267 0.21289704 -0.51362094 -Li 5.51516512 7.14649286 1.07427211 -0.50208363 0.25320625 -0.03596414 -16 -Lattice="8.27274764 -3.5e-07 0.15800842 0.0 7.79617426 -3.4e-07 0.0 0.0 5.81360072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.73070528 stress="-0.025431514791206224 0.011605220047909464 0.004572933629715339 0.011605220047909464 -0.018250841761377923 0.010681918271566383 0.004572933629715339 0.010681918271566383 0.0029135968964951707" free_energy=-73.85305082 pbc="T T T" -Sc 7.15872695 2.02319299 0.70562052 -0.02010010 -0.10366798 0.30966467 -Sc 0.00000000 0.00000000 2.42233365 -0.04992985 1.11626859 0.89496903 -Sc 4.82576943 3.89808693 0.57663812 -0.60046431 -0.10235088 -0.39723659 -Sc 2.06818691 5.84713061 1.49290203 1.41654802 -0.41845128 1.99142387 -S 3.44697821 5.84713055 5.39497060 -1.93590980 0.57114587 0.73272451 -S 5.51516512 5.19744930 4.46553926 1.80783363 -2.43173853 0.49973023 -S 6.89395634 3.24840568 4.49187408 -0.10382614 1.19251127 0.11052041 -S 0.68939561 1.94904354 4.37336782 0.13694818 -1.53888288 0.14157309 -S 3.44697821 3.89808698 2.48817032 -1.34694922 0.63913053 0.00110105 -S 4.82576943 1.94904336 2.51450515 1.27053014 -0.26782695 -1.52890932 -S 4.13637382 -0.00000017 4.43920475 -1.32726901 0.68052190 0.49312481 -S 6.20456073 7.14649284 3.50977307 1.39029793 0.90758618 -1.59557554 -Li 1.37879130 7.14649304 4.87100167 0.06029583 0.54393158 0.00251407 -Li 1.37879130 3.89808707 0.02633457 0.36210099 -1.25428072 -1.10603923 -Li 7.58335203 5.19744921 0.62930753 -0.55802267 0.21289704 -0.51362094 -Li 5.51516512 7.14649286 1.07427211 -0.50208363 0.25320625 -0.03596414 -4 -Lattice="2.55396134 -1.47453046 -1.3e-07 0.0 2.94906063 -1.3e-07 0.0 0.0 6.809399" Properties=species:S:1:pos:R:3:forces:R:3 energy=15.9297305 stress="-1.7175220933294997 -0.033450209555073794 0.054628240584547676 -0.033450209555073794 -1.997897592883163 0.20111804183555343 0.054628240584547676 0.20111804183555343 -1.254594470799558" free_energy=15.91434641 pbc="T T T" -Li 1.49645322 -0.10594979 3.36885056 -2.99469573 -1.52853330 0.46902416 -S 0.49436639 1.17631852 2.61883246 8.04654841 9.41957684 -41.95205431 -S 0.56254408 1.43744937 4.21161413 4.23160442 -3.68199032 39.31272149 -Sc 2.29856521 1.32707742 3.40469961 -9.28345711 -4.20905322 2.17030867 -4 -Lattice="3.91119542 -1.7e-07 -1.7e-07 0.0 3.85249606 -1.7e-07 0.0 0.0 5.77298748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.869406 stress="-0.25692916498460494 0.00025556458924955996 -0.000795591636684554 0.00025556458924955996 -0.025355205345410567 0.01234317154130327 -0.000795591636684554 0.01234317154130327 -0.01041577424320883" free_energy=-17.89085029 pbc="T T T" -Sc 0.00270561 2.13388967 2.68037126 -0.10945795 1.21809009 -4.08248601 -S 3.91119534 1.92624786 -0.00000020 0.00196608 0.06116369 2.30889956 -S 1.95559771 1.92624795 3.46379232 0.10546698 -1.39884797 2.38046841 -Na 1.95559771 -0.00000001 0.57729872 0.00202490 0.11959419 -0.60688196 -4 -Lattice="3.91119542 -1.7e-07 -1.7e-07 0.0 3.85249606 -1.7e-07 0.0 0.0 5.77298748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.31437751 stress="-0.0994054962432766 -2.616440625570262e-08 -3.197025804459923e-06 -2.616440625570262e-08 -0.03648681839509713 1.670544286599042e-05 -3.197025804459923e-06 1.670544286599042e-05 -0.1007317833469662" free_energy=-19.33260631 pbc="T T T" -Sc 0.00072987 1.97810008 2.57710696 -0.00039362 -0.00036662 0.00208469 -S 3.91187045 1.97849903 0.35123777 -0.00014844 0.00010702 -0.00163054 -S 1.95630822 1.97799598 3.77792181 0.00029216 -0.00071077 -0.00048086 -Na 1.95618783 0.05179033 0.01519569 0.00024991 0.00097038 0.00002672 -4 -Lattice="4.0868681 -3.1e-07 -2.83e-06 -2.4e-07 4.10760434 0.00074938 -1.69e-06 0.00137793 6.89261566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33262755 stress="1.0300343785917763e-05 2.3592904495838717e-09 6.789513627135809e-08 2.3592904495838717e-09 2.686541511166707e-05 -1.2759336102278493e-05 6.789513627135809e-08 -1.2759336102278493e-05 -1.3000314528119721e-06" free_energy=-20.34126419 pbc="T T T" -Sc 0.00070812 2.10983236 3.04234409 0.00000756 0.00076272 0.00044441 -S 0.00070394 2.10944631 0.74616011 0.00000134 -0.00058042 -0.00002376 -S 2.04414415 2.10962690 4.32200225 -0.00001110 -0.00026419 0.00055194 -Na 2.04413660 0.05549644 -0.08430404 0.00000220 0.00008189 -0.00097258 -4 -Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.83729073 stress="-1.035029772099643 -0.03187466455758184 -1.373997705010077e-05 -0.03187466455758184 -0.7052043321827006 -0.013260126969891683 -1.373997705010077e-05 -0.013260126969891683 -0.1867701968279776" free_energy=-10.86344092 pbc="T T T" -Li 1.40681452 1.70235312 2.67863498 -3.30363815 -0.15398657 1.45157037 -S 2.99208120 -0.04677897 1.41960283 17.28617817 3.71207139 0.16031975 -S 1.34507279 -0.14160632 1.40988718 -10.35314661 -1.61896808 -0.34116380 -Sc 2.86184650 2.06536004 1.30086122 -3.62939341 -1.93911673 -1.27072632 -4 -Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78713643 stress="-0.39549338368425657 -0.02311335242272436 0.010786491548834865 -0.02311335242272436 -0.36875253484537684 -0.01858099186663653 0.010786491548834865 -0.01858099186663653 -0.23906301669709148" free_energy=-17.81192074 pbc="T T T" -Li 0.79896798 1.17165728 3.01688638 0.00123221 -0.00116940 -0.00827465 -S 3.74443725 0.20118632 1.43257527 0.00068618 -0.00047880 0.00629098 -S 1.46122763 0.02535725 1.52750371 -0.00148542 -0.00188608 -0.00143709 -Sc 2.60118216 2.18112699 0.83202086 -0.00043296 0.00353429 0.00342076 -4 -Lattice="3.57730813 -2.06536009 -1.8e-07 0.0 4.13071976 -1.8e-07 0.0 0.0 3.25215268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78713643 stress="-0.39549338368425657 -0.02311335242272436 0.010786491548834865 -0.02311335242272436 -0.36875253484537684 -0.01858099186663653 0.010786491548834865 -0.01858099186663653 -0.23906301669709148" free_energy=-17.81192074 pbc="T T T" -Li 0.79896798 1.17165728 3.01688638 0.00123221 -0.00116940 -0.00827465 -S 3.74443725 0.20118632 1.43257527 0.00068618 -0.00047880 0.00629098 -S 1.46122763 0.02535725 1.52750371 -0.00148542 -0.00188608 -0.00143709 -Sc 2.60118216 2.18112699 0.83202086 -0.00043296 0.00353429 0.00342076 -4 -Lattice="2.64171191 -1.52519329 -1.3e-07 0.0 3.05038627 -1.3e-07 0.0 0.0 5.96948131" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.99555511 stress="-2.1669279835181077 0.14530823168156917 0.1170878727192572 0.14530823168156917 -2.377174216241066 -0.19861241861781137 0.1170878727192572 -0.19861241861781137 -0.8102642443451639" free_energy=16.97300224 pbc="T T T" -Li 0.98077557 1.37812641 4.92105079 -1.07166617 0.25674015 5.74241682 -S 0.51276051 1.43009246 2.87606102 -19.61379298 13.45693814 -14.90304540 -S 0.94345433 0.01261756 2.74456758 21.51088766 -22.34312197 -26.08693109 -Sc 2.11336953 1.22015463 3.58168888 -0.82542851 8.62944367 35.24755967 -4 -Lattice="3.24391962 -2e-07 -1.12598704 0.0 3.86262638 -1.7e-07 0.0 0.0 3.98652049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.89330384 stress="-1.2068849037220954 -0.157446872557685 -0.21508118395082754 -0.157446872557685 -0.631561901617782 -0.20598753970408704 -0.21508118395082754 -0.20598753970408704 -0.883850160035989" free_energy=-3.90645497 pbc="T T T" -Li 1.96053198 2.48324406 1.07798091 -0.59425825 3.51893806 -1.90280195 -S 1.94344181 0.56110403 1.69272571 -12.61938568 -26.75067421 -14.68913876 -S 2.97359345 1.37193908 2.45830061 19.45686331 15.66601737 24.27307471 -Sc 0.32439196 1.54505057 1.70720697 -6.24321938 7.56571877 -7.68113400 -4 -Lattice="4.87718185 -2.1e-07 -2.1e-07 0.0 4.87718185 -2.1e-07 0.0 0.0 3.56926457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.94007028 stress="-0.01562646784690868 0.021935805125187356 -0.03636592422682292 0.021935805125187356 -0.18098614787251802 0.033141358100386535 -0.03636592422682292 0.033141358100386535 -0.09623861524892875" free_energy=-16.96093073 pbc="T T T" -Sc 1.31638474 2.80430625 1.94669121 0.85140090 -3.03904882 3.19395491 -S 4.87718175 1.46315435 0.35692626 1.00566298 0.32160457 -0.49542092 -S 0.48771819 3.90174546 0.35692627 -1.50010043 3.49723083 -2.78244098 -Na 3.41402695 0.48771804 2.14155897 -0.35696345 -0.77978658 0.08390699 -4 -Lattice="4.87718185 -2.1e-07 -2.1e-07 0.0 4.87718185 -2.1e-07 0.0 0.0 3.56926457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.90622882 stress="-0.007391728668520089 -7.955959308428327e-05 0.0002244966849038171 -7.955959308428327e-05 -0.1710122122198926 -6.569210200274071e-05 0.0002244966849038171 -6.569210200274071e-05 -0.040216217053415146" free_energy=-17.95402088 pbc="T T T" -Sc 1.22072028 2.77308298 2.09393166 0.00465841 0.00021915 -0.00196554 -S 5.17047606 1.48587366 0.30930747 0.00313368 0.00091526 -0.00459166 -S 0.30063481 4.06605607 0.30878317 -0.00618129 -0.00283151 0.00091107 -Na 3.40348044 0.33191139 2.09008036 -0.00161080 0.00169709 0.00564613 -4 -Lattice="4.03129481 -0.01660643 -0.00024484 0.02927734 7.0301975 -0.00853333 -0.00012915 0.00431806 3.48989734" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.68632462 stress="3.2770856420176273e-06 -5.686969764575909e-06 6.714958800627134e-06 -5.686969764575909e-06 3.2223288824562534e-06 1.0575363402531559e-06 6.714958800627134e-06 1.0575363402531559e-06 1.7870189608498874e-06" free_energy=-20.71419556 pbc="T T T" -Sc 0.58929697 3.99856818 2.04154720 0.00049533 -0.00001580 -0.00001488 -S 0.58201320 2.24559193 0.29873640 -0.00023206 -0.00003848 0.00007086 -S 0.59743601 5.74721462 0.29443324 0.00071003 0.00006047 -0.00008488 -Na 2.59615647 0.47516245 2.04519721 -0.00097330 -0.00000619 0.00002890 -4 -Lattice="4.79240752 -2.1e-07 -2.1e-07 0.0 4.79240752 -2.1e-07 0.0 0.0 3.69433204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.1236111 stress="-0.1285129451253568 -0.0014070777158602763 -0.008239991452008585 -0.0014070777158602763 0.07457232598384948 -0.018926186511733677 -0.008239991452008585 -0.018926186511733677 -0.0816179831813459" free_energy=-15.15393386 pbc="T T T" -Na 1.96959275 4.60723398 1.95840203 3.96004755 -1.99388879 -1.58622456 -S 2.87544451 0.95848138 -0.00000017 0.47138277 3.37679822 0.85244958 -S 0.00000000 0.47924075 2.21659920 -3.47018608 0.18393528 0.94204772 -Sc 0.47924061 2.87544473 0.00000022 -0.96124424 -1.56684471 -0.20827274 -4 -Lattice="4.79240752 -2.1e-07 -2.1e-07 0.0 4.79240752 -2.1e-07 0.0 0.0 3.69433204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.12795055 stress="-0.0467582236049565 0.008567101792526668 0.008268429465276592 0.008567101792526668 0.006329767653790995 -0.0035773774723651245 0.008268429465276592 -0.0035773774723651245 -0.04689858299922086" free_energy=-17.19757118 pbc="T T T" -Na 1.77550451 4.10534293 1.49955535 0.00152580 0.00506055 0.00268626 -S 3.41428201 0.65590106 -0.13965871 0.00091097 -0.00094271 0.00071898 -S 0.75702470 1.08304506 3.13261513 -0.00103139 -0.00208635 0.00177386 -Sc -0.62253331 3.07611175 -0.31751044 -0.00140537 -0.00203149 -0.00517911 -4 -Lattice="4.77520121 0.39948134 -0.12956195 -0.35084394 4.06042512 -0.42436901 0.15375288 -0.24188642 4.91709091" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.49639882 stress="1.1505029945322742e-05 8.679149239524341e-06 2.15523679173137e-06 8.679149239524341e-06 3.707349690968603e-05 2.359105076762833e-05 2.15523679173137e-06 2.359105076762833e-05 9.475060241747849e-06" free_energy=-21.49639899 pbc="T T T" -Na 1.06760405 3.65018864 1.33067533 0.00006910 -0.00095136 -0.00006711 -S 3.88207543 0.14445973 5.58345666 0.00015095 0.00055875 -0.00036779 -S 1.27566127 1.83581870 3.40455974 -0.00027884 0.00030735 0.00017933 -Sc 3.68323865 2.01361713 4.00893724 0.00005879 0.00008525 0.00025556 -4 -Lattice="4.2868884 -2.4750365 -2.2e-07 0.0 4.95007251 -2.2e-07 0.0 0.0 3.83227826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.96541541 stress="-0.07032811072585589 0.01339612117126207 -0.028770824309609103 0.01339612117126207 -0.2151431450721616 0.06003346866463026 -0.028770824309609103 0.06003346866463026 -0.14596110959553954" free_energy=-15.99271871 pbc="T T T" -Sc 0.41075087 4.60561194 0.84896448 3.59331786 -0.34523226 1.83874784 -S 0.00000000 3.46505076 2.68259463 -0.66800412 -4.58070078 0.88287675 -S 3.85819956 -1.73252560 3.06582239 -2.44871163 4.57213369 -2.91607930 -Na 2.01080723 1.98002891 1.14968347 -0.47660211 0.35379935 0.19445470 -4 -Lattice="4.2868884 -2.4750365 -2.2e-07 0.0 4.95007251 -2.2e-07 0.0 0.0 3.83227826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.37907459 stress="-0.040942391355858185 -0.010206843825891385 -0.0020849050888859405 -0.010206843825891385 -0.15264516640361653 0.005736653200825436 -0.0020849050888859405 0.005736653200825436 0.02518144760460607" free_energy=-17.46523197 pbc="T T T" -Sc 0.52902068 4.61001302 0.92083605 0.00062859 -0.00064214 -0.00447708 -S 0.08890488 3.18994995 2.81336626 -0.00313751 -0.00292080 0.00619384 -S 3.67893132 -1.59965025 2.93677928 0.00057902 0.00079456 -0.00957488 -Na 1.98290083 2.11785326 1.07608337 0.00192990 0.00276838 0.00785812 -4 -Lattice="4.82515205 -2.67515135 0.0277603 2.12451436 8.60021368 -0.2145671 -0.07973196 -0.11506433 3.50808904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.1530197 stress="-2.000813741995155e-05 -1.964588647179441e-05 -1.4759153075266246e-05 -1.964588647179441e-05 -3.830785520347546e-05 -5.272951739728694e-07 -1.4759153075266246e-05 -5.272951739728694e-07 3.933180598312223e-06" free_energy=-20.15302616 pbc="T T T" -Sc 2.23729936 7.83617992 0.74082969 -0.00086086 -0.00157575 0.00000923 -S 2.09073547 5.99681432 2.43421161 0.00146410 0.00020780 -0.00073385 -S 3.77392676 -2.17599807 2.75468676 -0.00462469 -0.00102443 0.00138786 -Na 3.93124086 4.94266651 0.68492652 0.00402145 0.00239238 -0.00066324 -4 -Lattice="4.13482886 -1.8e-07 -1.8e-07 0.0 4.13482886 -1.8e-07 0.0 0.0 4.13482886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.47950142 stress="-0.567230198444798 -0.03689220614172128 0.06718906489613408 -0.03689220614172128 -0.3290502488275979 0.09155992487691654 0.06718906489613408 0.09155992487691654 -0.059797508580647" free_energy=-16.47973032 pbc="T T T" -Sc 0.33432746 0.17951825 1.61368397 11.40689165 7.91498912 -6.70478366 -Li 2.75714912 1.60338488 2.33906410 -0.11741230 2.10268418 0.98432908 -S 2.69200183 3.79429251 2.01091597 -10.83026518 -1.61102703 1.07669739 -S 0.82696577 2.48089736 2.48089746 -0.45921418 -8.40664626 4.64375718 -4 -Lattice="4.13482886 -1.8e-07 -1.8e-07 0.0 4.13482886 -1.8e-07 0.0 0.0 4.13482886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.25264493 stress="-0.1426466808920746 1.587309393349001e-06 -2.822242530128923e-05 1.587309393349001e-06 -0.016189640819404973 0.03955139511919659 -2.822242530128923e-05 0.03955139511919659 -0.032208426636654616" free_energy=-23.25264541 pbc="T T T" -Sc 0.61914894 0.50005042 0.88985143 -0.00168029 0.00148428 -0.00053358 -Li 2.68614584 1.68062100 2.73172205 0.00008070 -0.00342638 0.00179704 -S 2.68649391 3.74163579 1.49474515 0.00000544 0.00136522 -0.00095660 -S 0.61865545 2.13578582 3.32824292 0.00159415 0.00057688 -0.00030685 -4 -Lattice="4.99662043 8.122e-05 -2.216e-05 7.328e-05 3.71578034 0.0037247 -3.42e-06 -0.00373967 3.71588696" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.60468513 stress="3.3902566854881424e-06 8.743081017500765e-06 -1.2159583248863246e-06 8.743081017500765e-06 -1.2148342290927532e-05 -1.3513990729179913e-06 -1.2159583248863246e-06 -1.3513990729179913e-06 9.567297263610153e-07" free_energy=-24.6254761 pbc="T T T" -Sc 0.74791165 -0.04869550 0.96874872 -0.00000748 -0.00012550 -0.00014720 -Li 3.24621979 1.80808295 2.82711784 0.00000178 -0.00048005 0.00080832 -S 3.24628506 3.66728541 0.97187483 0.00000881 0.00020367 -0.00020918 -S 0.74792914 1.80725692 2.82843899 -0.00000310 0.00040188 -0.00045194 -4 -Lattice="4.18154736 0.44543337 0.50173907 0.0 4.20520501 0.50173907 0.0 0.0 4.23503144" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20899822 stress="-0.053669600993843186 0.029129045920478335 0.024510823120356948 0.029129045920478335 -0.18561063778443573 0.07599175499715294 0.024510823120356948 0.07599175499715294 -0.1467210094119481" free_energy=-18.22707929 pbc="T T T" -Sc 0.38643063 3.31487966 0.77287396 -0.90494430 -1.32439639 1.08879313 -Li 3.06842242 1.33517081 1.95116100 0.67124686 -0.38445932 0.21815352 -S 1.32911060 2.22897902 2.51237453 -0.34408680 -0.45750276 2.76216166 -S 0.83630947 0.08908667 2.64136668 0.57778424 2.16635848 -4.06910831 -4 -Lattice="4.18154736 0.44543337 0.50173907 0.0 4.20520501 0.50173907 0.0 0.0 4.23503144" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.42156286 stress="-0.0356593685416983 0.017494709912821118 0.019587357319151316 0.017494709912821118 -0.14416385075864416 -0.02269643280142414 0.019587357319151316 -0.02269643280142414 -0.08143488130219508" free_energy=-19.4580694 pbc="T T T" -Sc 0.51221919 3.26066138 0.64205892 -0.00835875 0.00011501 -0.00214565 -Li 3.02107200 1.29837547 2.19224335 0.00313191 0.00090470 0.00379071 -S 1.17026817 2.22107418 2.82948531 0.00031908 0.00180704 0.00148637 -S 0.91671373 0.18800508 2.21398854 0.00490776 -0.00282675 -0.00313144 -4 -Lattice="3.90282354 0.26816793 0.23977999 -0.42995077 6.62364018 -0.36157237 -0.16918953 -0.52838693 3.52691375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.99600488 stress="-3.389913402486219e-06 6.479803702800355e-06 -5.034045494917261e-06 6.479803702800355e-06 5.1490453005616605e-06 -1.0167418366063828e-07 -5.034045494917261e-06 -1.0167418366063828e-07 -2.5199593775023582e-06" free_energy=-23.02131661 pbc="T T T" -Sc 0.49863000 5.04574630 -0.20173948 0.00009537 0.00010176 -0.00027219 -Li 2.58057423 1.60349323 1.85744193 0.00009487 0.00012360 0.00093834 -S 0.54443667 3.09356544 1.31233486 0.00037591 0.00001045 -0.00046717 -S 0.71336741 -0.15377759 2.17265664 -0.00056615 -0.00023581 -0.00019898 -4 -Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.85321618 stress="-0.041375855420296495 -0.06347055287152023 -0.006612589219227234 -0.06347055287152023 -0.0918553707870957 0.036322348781336056 -0.006612589219227234 0.036322348781336056 -0.03216798163879436" free_energy=-17.89858118 pbc="T T T" -Sc 0.03122094 2.61089628 5.54181225 0.79732426 -1.48415663 1.47171461 -Li 1.39875501 3.22573038 2.30406683 -3.91857334 -2.67989997 -2.75250914 -S 2.52345875 4.57336899 2.69688434 3.65106900 1.87977195 3.46962542 -S 0.00000000 1.47388660 2.45307310 -0.52981991 2.28428465 -2.18883088 -4 -Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.5289163 stress="-0.03134624523164182 0.0034446631653158627 0.04213651098983756 0.0034446631653158627 0.059268680142508294 0.0007027531580368446 0.04213651098983756 0.0007027531580368446 0.007187018035658507" free_energy=-22.56073082 pbc="T T T" -Sc -0.01172928 1.79146068 5.77164952 -0.00481724 0.00253926 -0.00223962 -Li 1.26902502 3.98152702 1.64274017 0.00565105 0.00209990 -0.00554060 -S 2.95069365 4.25627164 3.51325395 -0.00228443 -0.00229028 -0.00005337 -S -0.25455469 1.85462293 2.06819288 0.00145063 -0.00234889 0.00783360 -4 -Lattice="2.57298965 -1.9e-07 -1.39623717 0.0 4.91295535 -2.1e-07 0.0 0.0 6.1326826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.5289163 stress="-0.03134624523164182 0.0034446631653158627 0.04213651098983756 0.0034446631653158627 0.059268680142508294 0.0007027531580368446 0.04213651098983756 0.0007027531580368446 0.007187018035658507" free_energy=-22.56073082 pbc="T T T" -Sc -0.01172928 1.79146068 5.77164952 -0.00481724 0.00253926 -0.00223962 -Li 1.26902502 3.98152702 1.64274017 0.00565105 0.00209990 -0.00554060 -S 2.95069365 4.25627164 3.51325395 -0.00228443 -0.00229028 -0.00005337 -S -0.25455469 1.85462293 2.06819288 0.00145063 -0.00234889 0.00783360 -4 -Lattice="5.55950939 -2.2e-07 0.4559001 0.0 4.8993672 -2.1e-07 0.0 0.0 3.24907667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.8537595 stress="0.01629204595868236 -0.014042956137236377 -0.016809293838373804 -0.014042956137236377 0.0035123913661841396 0.0014168521625702655 -0.016809293838373804 0.0014168521625702655 -0.09920059291630377" free_energy=-16.87344843 pbc="T T T" -Na 3.51925884 1.65834762 2.16150105 1.59189457 5.50485812 0.08854160 -S 0.55595083 2.93962030 3.24907667 -1.00974860 -0.38048687 -0.45607881 -S 2.77975469 0.48993661 0.55285770 -3.03918573 -4.43996557 -0.13450353 -Sc 0.36472005 0.48993675 2.14336125 2.45703976 -0.68440568 0.50204074 -4 -Lattice="5.55950939 -2.2e-07 0.4559001 0.0 4.8993672 -2.1e-07 0.0 0.0 3.24907667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57764905 stress="0.007729938203577112 5.794155824945614e-05 -0.005062557264098608 5.794155824945614e-05 0.04815559292799787 9.887112815371322e-05 -0.005062557264098608 9.887112815371322e-05 -0.05432475269582963" free_energy=-20.59333632 pbc="T T T" -Na 3.34474929 2.62000737 2.08123196 -0.00084012 -0.00121819 0.00033020 -S 0.25275537 2.61971701 2.92853123 -0.00062488 -0.00167143 -0.00210477 -S 2.71841335 0.17032056 0.73714063 0.00436641 -0.00212103 0.00491243 -Sc 0.90376636 0.16779633 2.35989281 -0.00290141 0.00501065 -0.00313786 -4 -Lattice="6.68451259 0.00237131 1.18555453 0.00062155 4.0265759 0.00510664 0.41762605 0.00497846 3.78239494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.73673829 stress="2.9214194859882955e-06 -2.9524460278530614e-06 5.236076903812976e-06 -2.9524460278530614e-06 4.312982670131346e-06 -1.1817623446874354e-05 5.236076903812976e-06 -1.1817623446874354e-05 -2.832546637544844e-06" free_energy=-21.7367383 pbc="T T T" -Na 4.68753771 2.15701214 2.81132039 -0.00001917 0.00003194 -0.00072643 -S 0.29835786 2.15698657 3.28651011 0.00009307 -0.00009068 -0.00064775 -S 3.00207303 0.14111068 1.06653473 -0.00002950 -0.00005301 0.00089032 -Sc 1.65929699 0.14366905 3.12929496 -0.00004439 0.00011174 0.00048386 -4 -Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.64972578 stress="-0.10999093262389964 -0.017034394251972347 0.05907215369472954 -0.017034394251972347 -0.15674819234636034 0.009666976249014556 0.05907215369472954 0.009666976249014556 -0.10595556276138617" free_energy=-20.65208122 pbc="T T T" -Sc 1.42200891 1.34556560 0.34801041 0.16238560 -0.90020304 -0.13729091 -Li 1.39431929 3.88188330 2.07389132 1.85973989 1.66368847 0.83326885 -S 2.75774675 0.85529672 2.36636493 0.11181969 -4.41635079 0.66442167 -S 0.00000000 2.62423139 1.52744275 -2.13394517 3.65286536 -1.36039961 -4 -Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68635092 stress="0.029415334432022693 0.02076238074388459 -0.0019102532893482103 0.02076238074388459 -0.06203810719717626 0.0008118744420015944 -0.0019102532893482103 0.0008118744420015944 -0.016114555196235704" free_energy=-23.68659592 pbc="T T T" -Sc 1.38819142 1.29449985 0.56604502 -0.00009481 -0.00704733 0.00305741 -Li 1.51670199 3.75295140 2.54285155 0.00503224 0.00229841 -0.00256085 -S 2.81546264 0.53369443 2.46377175 -0.00826829 -0.00033314 -0.00183413 -S -0.14628109 3.12583134 0.74304110 0.00333085 0.00508205 0.00133756 -4 -Lattice="3.46518747 -1.6e-07 -0.23455385 0.0 5.24846278 -2.3e-07 0.0 0.0 3.81860659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68635092 stress="0.029415334432022693 0.02076238074388459 -0.0019102532893482103 0.02076238074388459 -0.06203810719717626 0.0008118744420015944 -0.0019102532893482103 0.0008118744420015944 -0.016114555196235704" free_energy=-23.68659592 pbc="T T T" -Sc 1.38819142 1.29449985 0.56604502 -0.00009481 -0.00704733 0.00305741 -Li 1.51670199 3.75295140 2.54285155 0.00503224 0.00229841 -0.00256085 -S 2.81546264 0.53369443 2.46377175 -0.00826829 -0.00033314 -0.00183413 -S -0.14628109 3.12583134 0.74304110 0.00333085 0.00508205 0.00133756 -4 -Lattice="2.89757975 -2.03786888 0.95986052 0.0 4.79670162 2.45702164 0.0 0.0 4.90376854" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.54618196 stress="-0.29678438345491054 0.012869881249237113 0.0018211123181557287 0.012869881249237113 -0.29592220985178413 -0.005473885510588022 0.0018211123181557287 -0.005473885510588022 -0.11188814124031439" free_energy=-17.55892127 pbc="T T T" -Sc 0.21027293 0.35248146 0.45393146 -3.97789601 -0.72208361 1.70252319 -Li 1.46451898 1.30070519 2.36910514 2.63045043 -4.02653177 -0.61338496 -S 0.93629118 2.92268629 2.92745450 -1.98357538 1.41758947 -1.47785934 -S 2.31806380 0.19128462 5.42492733 3.33102096 3.33102591 0.38872111 -4 -Lattice="2.89757975 -2.03786888 0.95986052 0.0 4.79670162 2.45702164 0.0 0.0 4.90376854" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.39459136 stress="0.01690437067823178 0.004305513880583022 -0.018032062386214544 0.004305513880583022 0.002478120376027896 -0.07103526082734361 -0.018032062386214544 -0.07103526082734361 -0.014610668428248234" free_energy=-22.40072222 pbc="T T T" -Sc -0.19962247 0.30394179 0.65775933 0.00064983 0.00087951 -0.00244781 -Li 1.63831880 0.64054710 3.07105075 -0.00026029 -0.00383306 0.00359209 -S 1.18351187 3.05967803 2.01021849 -0.00102836 0.00011886 0.00095742 -S 2.30693872 0.76299057 5.43638985 0.00063882 0.00283469 -0.00210170 -4 -Lattice="2.80674338 -1.8974179 0.83574844 0.48134848 5.7846029 3.6165998 0.49760374 1.10470828 5.16977567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.07379035 stress="-1.086923237670552e-05 -2.3609070004474753e-06 6.937468600964871e-06 -2.3609070004474753e-06 9.959451281989397e-07 -1.0036721164967832e-06 6.937468600964871e-06 -1.0036721164967832e-06 5.161328590521398e-06" free_energy=-24.07407517 pbc="T T T" -Sc 2.87699147 4.13665367 5.06714420 -0.00027585 0.00037525 -0.00008907 -Li 2.28160278 1.57552210 3.41330810 0.00073627 -0.00015196 0.00020385 -S 2.29804892 5.18455537 8.04742026 0.00016130 -0.00038626 0.00010116 -S 2.47028152 1.99662740 6.33787985 -0.00062172 0.00016297 -0.00021594 -4 -Lattice="4.22079993 -1.8e-07 -1.8e-07 0.0 4.22079993 -1.8e-07 0.0 0.0 4.22079993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.47082902 stress="-0.4008172369718804 -0.010452775837933387 -0.016942003295770475 -0.010452775837933387 -0.2719628725280174 0.02653045600476659 -0.016942003295770475 0.02653045600476659 -0.021526692570747068" free_energy=-19.47082958 pbc="T T T" -Sc 2.80164835 2.65254944 2.40874921 1.28883282 -1.64274644 3.29735763 -Li 1.07917134 0.57192117 2.45437225 0.86640937 -1.71494772 0.45669843 -S 0.74734243 2.52818560 2.19676381 -0.39334572 1.18329375 -0.63865803 -S 3.37663994 0.42208014 1.68832015 -1.76189647 2.17440041 -3.11539803 -4 -Lattice="4.22079993 -1.8e-07 -1.8e-07 0.0 4.22079993 -1.8e-07 0.0 0.0 4.22079993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.56639226 stress="-0.109754136171452 6.318217273040364e-07 0.00018585973364866116 6.318217273040364e-07 -0.10966062843450525 -2.431666989407614e-06 0.00018585973364866116 -2.431666989407614e-06 0.057515936429023196" free_energy=-21.62458248 pbc="T T T" -Sc 3.06081901 2.59790096 2.96453806 -0.00926675 0.00208675 0.00081769 -Li 0.94418020 0.48925407 2.47308721 0.00322835 -0.00371012 -0.00539112 -S 0.94673762 2.59946460 1.65476028 -0.00055347 0.00070392 -0.00172830 -S 3.05306528 0.48811673 1.65581983 0.00659187 0.00091944 0.00630173 -4 -Lattice="4.50881887 -5.831e-05 0.00101604 -5.883e-05 4.50595822 -0.00256363 -0.00013639 -0.00180941 3.2349246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.01528808 stress="1.4974354068417575e-05 -8.219749201822831e-06 -8.851090332924176e-06 -8.219749201822831e-06 3.1051907357853266e-05 4.1405210348704154e-05 -8.851090332924176e-06 4.1405210348704154e-05 1.903338845674411e-05" free_energy=-23.06034691 pbc="T T T" -Sc 3.26501712 2.77141264 2.35548799 -0.00050233 0.00384958 0.01112798 -Li 1.01023122 0.52208058 2.56045558 0.00056243 -0.00486056 0.00887565 -S 1.01048938 2.77381854 0.89245181 0.00026031 0.00189057 -0.01027010 -S 3.26492731 0.52073085 0.89462082 -0.00032040 -0.00087959 -0.00973353 -4 -Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89645574 stress="-1.3433310123607567 0.6123489947444876 -0.13636334170255796 0.6123489947444876 -0.9909117375506771 0.09347266845974939 -0.13636334170255796 0.09347266845974939 -0.30899166465979677" free_energy=-6.92181167 pbc="T T T" -Li 3.04794520 2.63662454 3.36367964 0.04976960 1.08411220 2.19676954 -S 3.13654981 1.43449891 1.85220653 12.92296171 -9.22337257 3.58189704 -S 1.88583357 2.24848004 1.45610645 -17.29745255 10.21913517 -11.22262609 -Sc 1.07895678 0.35965232 2.15791361 4.32472125 -2.07987480 5.44395951 -4 -Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.66751511 stress="-0.7781676044351877 8.174903958753361e-06 -2.239515889458172e-06 8.174903958753361e-06 -0.28589864110068036 0.1379127409683895 -2.239515889458172e-06 0.1379127409683895 -0.34405658612391604" free_energy=-17.6899104 pbc="T T T" -Li 3.18644595 2.66474226 3.52040296 -0.00005330 -0.00293173 -0.00282632 -S 3.18646235 1.30610121 1.94685676 -0.00039300 0.00073870 0.00281500 -S 1.38819418 2.38233979 0.71709836 -0.00008066 0.00295468 -0.00003968 -Sc 1.38818292 0.32607258 2.64554819 0.00052696 -0.00076165 0.00005100 -4 -Lattice="3.59652261 -1.6e-07 -1.6e-07 0.0 3.59652261 -1.6e-07 0.0 0.0 3.59652261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.66751511 stress="-0.7781676044351877 8.174903958753361e-06 -2.239515889458172e-06 8.174903958753361e-06 -0.28589864110068036 0.1379127409683895 -2.239515889458172e-06 0.1379127409683895 -0.34405658612391604" free_energy=-17.6899104 pbc="T T T" -Li 3.18644595 2.66474226 3.52040296 -0.00005330 -0.00293173 -0.00282632 -S 3.18646235 1.30610121 1.94685676 -0.00039300 0.00073870 0.00281500 -S 1.38819418 2.38233979 0.71709836 -0.00008066 0.00295468 -0.00003968 -Sc 1.38818292 0.32607258 2.64554819 0.00052696 -0.00076165 0.00005100 -4 -Lattice="3.07174567 -1.3e-07 -1.3e-07 0.0 3.07174567 -1.3e-07 0.0 0.0 5.10599677" Properties=species:S:1:pos:R:3:forces:R:3 energy=11.38111974 stress="-1.4324419591355957 0.3540767773884621 0.1952131139286189 0.3540767773884621 -2.3715869422453126 -0.18501468192188966 0.1952131139286189 -0.18501468192188966 -0.5840234298905082" free_energy=11.37160168 pbc="T T T" -Li 2.66717637 1.79160498 1.87210362 0.67591544 -1.16864674 -7.77306081 -S 0.15053504 2.99468533 3.17363732 -19.35588948 6.99822131 13.91816326 -S 1.71448671 0.21629300 2.26420461 8.06098337 -8.42925441 -22.33954325 -Sc 0.92152370 1.53587289 3.06359816 10.61899068 2.59967984 16.19444080 -16 -Lattice="10.04522486 5.24157757 -1.82310856 0.0 5.47466924 0.60005582 0.0 0.0 6.14724515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.54047495 stress="-0.044106775634208534 -0.004137940245744972 0.006269183821309697 -0.004137940245744972 -0.04909282398012133 -0.0013736683156074674 0.006269183821309697 -0.0013736683156074674 -0.0197028575502729" free_energy=-73.65101391 pbc="T T T" -Sc 4.70027784 2.69073801 3.64508324 0.11193951 1.15501007 -1.37776061 -Sc 3.34840825 6.76563933 1.99143002 -1.37469514 0.81279970 1.51578968 -Sc 7.53391864 8.94963000 4.81769449 -0.68114078 1.46877409 1.44134086 -Sc 0.00000000 4.10600193 5.06047573 0.28861647 2.24262445 -2.90403874 -S 0.00000000 1.36866731 4.24817741 1.26602224 -0.30381331 -1.65240150 -S 9.20812282 5.26100188 -1.62117820 0.62538183 -2.35058598 0.12077420 -S 6.69681661 5.31927479 0.00915377 -0.42917823 -1.74993330 0.60954412 -S 4.18551039 6.74621502 -0.25958206 -1.66614395 -1.05681343 1.49213931 -S 1.67420418 5.43582063 3.78208807 1.22475550 0.36191024 -0.83698963 -S 0.83710204 3.17413273 2.70945437 0.43065629 -0.70380632 0.66709362 -S 9.20812282 7.54211408 4.26381980 -0.86987321 -1.05232036 1.44618230 -S 6.69681661 8.51283189 0.87145675 -0.19700625 1.09717329 0.45737409 -Li 4.18551039 4.46510287 1.02720598 1.14938640 -0.65176212 -0.86207323 -Li 2.51130621 3.13528412 5.37921621 0.01049393 -0.62271207 -0.82144806 -Li 5.85971447 5.33869910 2.77243626 0.59875781 0.74895424 -0.20266140 -Li 1.67420418 4.97959821 0.65846084 -0.48797241 0.60450082 0.90713500 -16 -Lattice="10.04522486 5.24157757 -1.82310856 0.0 5.47466924 0.60005582 0.0 0.0 6.14724515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.54047495 stress="-0.044106775634208534 -0.004137940245744972 0.006269183821309697 -0.004137940245744972 -0.04909282398012133 -0.0013736683156074674 0.006269183821309697 -0.0013736683156074674 -0.0197028575502729" free_energy=-73.65101391 pbc="T T T" -Sc 4.70027784 2.69073801 3.64508324 0.11193951 1.15501007 -1.37776061 -Sc 3.34840825 6.76563933 1.99143002 -1.37469514 0.81279970 1.51578968 -Sc 7.53391864 8.94963000 4.81769449 -0.68114078 1.46877409 1.44134086 -Sc 0.00000000 4.10600193 5.06047573 0.28861647 2.24262445 -2.90403874 -S 0.00000000 1.36866731 4.24817741 1.26602224 -0.30381331 -1.65240150 -S 9.20812282 5.26100188 -1.62117820 0.62538183 -2.35058598 0.12077420 -S 6.69681661 5.31927479 0.00915377 -0.42917823 -1.74993330 0.60954412 -S 4.18551039 6.74621502 -0.25958206 -1.66614395 -1.05681343 1.49213931 -S 1.67420418 5.43582063 3.78208807 1.22475550 0.36191024 -0.83698963 -S 0.83710204 3.17413273 2.70945437 0.43065629 -0.70380632 0.66709362 -S 9.20812282 7.54211408 4.26381980 -0.86987321 -1.05232036 1.44618230 -S 6.69681661 8.51283189 0.87145675 -0.19700625 1.09717329 0.45737409 -Li 4.18551039 4.46510287 1.02720598 1.14938640 -0.65176212 -0.86207323 -Li 2.51130621 3.13528412 5.37921621 0.01049393 -0.62271207 -0.82144806 -Li 5.85971447 5.33869910 2.77243626 0.59875781 0.74895424 -0.20266140 -Li 1.67420418 4.97959821 0.65846084 -0.48797241 0.60450082 0.90713500 -4 -Lattice="3.05329613 -1.76282158 -1.5e-07 0.0 3.5256428 -1.5e-07 0.0 0.0 8.27013258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.22358415 stress="-0.010074649673729655 0.0006616578011671858 0.0012513181655334266 0.0006616578011671858 0.0003728362355591801 0.000906195229134628 0.0012513181655334266 0.000906195229134628 0.035062921522316104" free_energy=-15.2859678 pbc="T T T" -Sc 2.63065387 0.64138884 6.88291703 0.26916625 -0.05068759 -4.50549624 -S 0.56342443 0.70512846 4.96207956 -0.17950435 0.07828779 3.05180120 -S 1.83197768 -1.05769295 2.48103968 0.22373038 -0.00717401 0.31799194 -Na 0.86875413 0.70512853 0.82701325 -0.31339228 -0.02042618 1.13570309 -4 -Lattice="3.05329613 -1.76282158 -1.5e-07 0.0 3.5256428 -1.5e-07 0.0 0.0 8.27013258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.0135387 stress="-0.039232287610472164 0.00023631049478861553 7.766849071725015e-05 0.00023631049478861553 -0.039005674966593545 0.0002001287597367992 7.766849071725015e-05 0.0002001287597367992 -0.040790543159572236" free_energy=-17.14511658 pbc="T T T" -Sc 2.74246329 0.67857835 6.41482677 0.00084875 0.00031456 -0.00652486 -S 0.70680508 0.67787435 5.19696686 -0.00032864 0.00175871 -0.00795363 -S 1.73225464 -1.06196644 2.58810086 -0.00204526 -0.00126699 0.00494740 -Na 0.71328707 0.69946667 0.95315503 0.00152514 -0.00080628 0.00953108 -4 -Lattice="3.87755746 -2.1313641 -0.25313146 -5.183e-05 4.25993489 0.01196892 -0.55446086 -0.00947232 5.30946586" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.70271809 stress="-3.070578446927741e-05 1.7329294186140705e-05 2.0533067061965706e-05 1.7329294186140705e-05 2.5684877351070134e-05 -2.0751925579464806e-05 2.0533067061965706e-05 -2.0751925579464806e-05 -1.8092636993745354e-05" free_energy=-19.71148023 pbc="T T T" -Sc 3.05942044 0.82450810 3.56084643 0.00071192 -0.00049069 -0.00047458 -S 0.52392291 0.82607670 3.70354755 -0.00040380 0.00031048 -0.00002644 -S 2.12383488 2.96036720 0.94304744 -0.00021053 0.00007407 -0.00023459 -Na 0.76294819 0.82989643 1.05908311 -0.00009759 0.00010614 0.00073561 -4 -Lattice="4.61393909 1.64610082 -1.60887009 0.0 4.29785908 2.32745602 0.0 0.0 4.71913664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.68163792 stress="0.03652284143977942 -0.00818779617658493 0.04563034291656043 -0.00818779617658493 -0.03750382127033969 -0.05555707784922885 0.04563034291656043 -0.05555707784922885 -0.10179618349977111" free_energy=-17.6843522 pbc="T T T" -Sc 2.46425278 2.76692807 3.38810171 -0.57118119 1.23182983 3.12079744 -S 0.00000000 3.86807317 3.03853775 1.61115705 -0.91050829 0.00952359 -S 3.22975736 2.44162830 1.45968240 -0.12004522 -0.16867099 -3.93974200 -Na 1.48521380 4.53060466 5.19105028 -0.91993064 -0.15265055 0.80942098 -4 -Lattice="4.61393909 1.64610082 -1.60887009 0.0 4.29785908 2.32745602 0.0 0.0 4.71913664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.28257985 stress="-0.010959870798284465 0.021076766925445828 0.010238327614473203 0.021076766925445828 0.038609560598326764 -0.023058897240400927 0.010238327614473203 -0.023058897240400927 0.02905828461455977" free_energy=-20.28415458 pbc="T T T" -Sc 2.87694033 3.40388535 3.25105493 0.00779578 -0.00039184 -0.00467971 -S 0.52577921 3.27310426 3.27614592 0.00231653 -0.00029692 0.00534161 -S 2.85187561 2.16840219 1.01845786 -0.00225949 -0.00383224 0.00139896 -Na 0.92462878 4.76184244 5.53171349 -0.00785283 0.00452100 -0.00206086 -4 -Lattice="5.10245816 0.73336417 -0.72453486 -0.29971097 4.71323026 2.65987142 0.36549623 1.07384084 3.66104348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68413163 stress="-7.988382700035464e-07 7.057461613909976e-07 -1.4048388740538038e-07 7.057461613909976e-07 1.4941611111543191e-06 -2.777839810056477e-06 -1.4048388740538038e-07 -2.777839810056477e-06 4.403690522257807e-06" free_energy=-21.70313393 pbc="T T T" -Sc 3.25421750 4.04177330 3.10988065 -0.00006446 0.00043090 -0.00055495 -S 0.70242532 3.67652762 3.46984449 0.00020755 -0.00014518 0.00009464 -S 3.40318094 1.68747013 1.77578525 -0.00000952 -0.00011651 0.00042177 -Na 0.85239043 1.31981838 2.14013008 -0.00013357 -0.00016921 0.00003854 -4 -Lattice="4.25593807 -2.45716732 -2.1e-07 0.0 4.91433415 -2.1e-07 0.0 0.0 4.41342215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.00415436 stress="-0.07204596016534259 -0.037977401036858274 0.03673760263123171 -0.037977401036858274 0.00847777421893585 -0.04857754799289105 0.03673760263123171 -0.04857754799289105 -0.028516382886168253" free_energy=-17.00908413 pbc="T T T" -Sc 0.48108988 3.67931571 2.12750756 -0.94214524 0.69557265 4.07841720 -S 3.76450443 -1.47430068 3.53073750 -0.15381139 -0.41760288 -2.25388496 -S 1.27678142 2.70288371 0.44134200 1.15765735 -0.81331298 -2.43891360 -Na 2.06212925 0.98286671 2.64805332 -0.06170071 0.53534321 0.61438137 -4 -Lattice="4.25593807 -2.45716732 -2.1e-07 0.0 4.91433415 -2.1e-07 0.0 0.0 4.41342215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.11675237 stress="-0.04839401708488593 -0.018820748242439966 -1.788124956266994e-05 -0.018820748242439966 0.016627931704993708 2.561630813181318e-05 -1.788124956266994e-05 2.561630813181318e-05 -0.020892735872831435" free_energy=-19.11759901 pbc="T T T" -Sc 0.58826180 3.51467627 2.73890401 -0.00604208 -0.00263117 0.00027498 -S 3.72211359 -1.63344068 2.73935011 -0.00062539 0.00040292 -0.00061519 -S 1.19868738 2.93929358 0.53203412 0.00684913 0.00445744 0.00270208 -Na 2.07544220 1.07023627 2.73735211 -0.00018165 -0.00222919 -0.00236187 -4 -Lattice="4.99038171 -1.77491703 0.00016999 0.93695867 5.21225262 -3.81e-06 0.00020688 -0.00031272 4.1664895" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.81229905 stress="1.254175085264108e-06 4.7415808602966225e-06 3.918169768864474e-07 4.7415808602966225e-06 6.503153188440284e-06 9.547449264589844e-07 3.918169768864474e-07 9.547449264589844e-07 -8.059979051218471e-06" free_energy=-19.81247168 pbc="T T T" -Sc 1.43319943 4.13828338 2.58539685 -0.00004393 -0.00079140 0.00026178 -S 4.34039161 -0.87275367 2.58588624 -0.00061736 -0.00021041 -0.00014000 -S 2.06150873 3.05387795 0.50205231 0.00026160 0.00087503 0.00018116 -Na 3.01666714 1.40914806 2.58516692 0.00039969 0.00012679 -0.00030293 -4 -Lattice="3.67536562 -1.6e-07 -1.6e-07 0.0 3.67536562 -1.6e-07 0.0 0.0 3.45845504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.51163645 stress="-1.4123147804017688 -0.5304463472607926 0.17822154778255522 -0.5304463472607926 -1.3266897413898402 0.18037298327053458 0.17822154778255522 0.18037298327053458 -0.2739207293019065" free_energy=-3.52259235 pbc="T T T" -Li 3.24796551 3.63799024 2.64881983 -1.80567005 3.24139500 3.60746817 -S 1.52750514 1.10642156 2.02650019 -25.47636062 -28.93955027 13.35938973 -S 2.51824530 2.11647502 1.68401794 31.15370199 22.64618991 -9.46500115 -Sc 0.73507312 2.94029254 1.38338217 -3.87167133 3.05196536 -7.50185674 -4 -Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.21464493 stress="-0.8726923767317528 -0.028144295201040052 0.13443164733764165 -0.028144295201040052 -0.5146625805076783 0.008060650294317415 0.13443164733764165 0.008060650294317415 -0.15401664001737006" free_energy=-12.22799786 pbc="T T T" -Li 3.30947663 3.18855631 0.49532707 -0.35689494 0.59924600 -0.43064857 -S 2.25877316 1.44045384 1.30109422 22.39543192 0.07471229 -6.38905851 -S 0.72608643 1.15476371 1.62472840 -23.96174444 -1.04040932 2.97064636 -Sc 1.20107758 3.20287361 2.05161560 1.92320745 0.36645103 3.84906072 -4 -Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.88550579 stress="-0.3441463588793868 -0.00011802937800052063 0.00033064503196625355 -0.00011802937800052063 0.006485379879536438 -0.0001997931662741187 0.00033064503196625355 -0.0001997931662741187 -0.0650421896856579" free_energy=-18.92900101 pbc="T T T" -Li 3.47769531 3.24932190 0.76592333 0.00195727 -0.00811788 -0.00196244 -S 2.25726172 1.24626922 0.75034642 -0.00136934 -0.00324794 -0.00391840 -S 0.26971987 1.24523679 1.52295906 -0.00114914 0.00310286 0.00411411 -Sc 1.49073689 3.24581961 2.43353648 0.00056121 0.00826296 0.00176673 -4 -Lattice="4.00359193 -1.8e-07 -1.8e-07 0.0 4.00359193 -1.8e-07 0.0 0.0 3.41935903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.88550579 stress="-0.3441463588793868 -0.00011802937800052063 0.00033064503196625355 -0.00011802937800052063 0.006485379879536438 -0.0001997931662741187 0.00033064503196625355 -0.0001997931662741187 -0.0650421896856579" free_energy=-18.92900101 pbc="T T T" -Li 3.47769531 3.24932190 0.76592333 0.00195727 -0.00811788 -0.00196244 -S 2.25726172 1.24626922 0.75034642 -0.00136934 -0.00324794 -0.00391840 -S 0.26971987 1.24523679 1.52295906 -0.00114914 0.00310286 0.00411411 -Sc 1.49073689 3.24581961 2.43353648 0.00056121 0.00826296 0.00176673 -4 -Lattice="4.32618448 0.81314996 1.02402627 0.0 4.40194105 1.02402627 0.0 0.0 4.5194817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.77139212 stress="-0.08865483268572233 -0.02093552426401752 0.02169546654141266 -0.02093552426401752 0.0797386824594963 -0.012801575627635073 0.02169546654141266 -0.012801575627635073 -0.07688153952620702" free_energy=-16.79685615 pbc="T T T" -Sc 0.43150484 1.99091668 4.49598661 -0.94997791 0.71709211 2.74129575 -S 3.05563688 4.91395417 2.25974084 0.73583837 0.90886173 0.13814840 -S 1.29785534 0.24394499 3.47084507 -0.13886066 -1.25058666 -1.68509321 -Na 2.87495478 2.57999744 3.61558534 0.35300020 -0.37536719 -1.19435093 -4 -Lattice="4.32618448 0.81314996 1.02402627 0.0 4.40194105 1.02402627 0.0 0.0 4.5194817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78666268 stress="-0.05394085865317852 -0.03598545318381418 0.018199724962557638 -0.03598545318381418 0.0539596952218865 -0.014558985262406846 0.018199724962557638 -0.014558985262406846 -0.056367862792121956" free_energy=-17.85682593 pbc="T T T" -Sc 0.07224083 2.50701230 4.58820803 0.00077085 0.00090197 0.00128132 -S 3.43186498 4.93115845 2.55457982 -0.00186421 0.00525136 -0.00274148 -S 1.29406561 0.12510693 3.25719248 -0.00077648 0.00042532 0.00267202 -Na 2.86178046 2.16553565 3.44217759 0.00186984 -0.00657865 -0.00121187 -4 -Lattice="4.55868897 1.96113084 0.43878333 0.24547532 5.39469379 1.6224861 -0.83967181 0.87328479 4.82060864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.19776676 stress="5.492665343978036e-06 -1.1239709633890572e-06 -2.2940666792183916e-07 -1.1239709633890572e-06 -5.98567590832243e-06 3.0374116915837104e-06 -2.2940666792183916e-07 3.0374116915837104e-06 3.3131615647652327e-06" free_energy=-20.20067667 pbc="T T T" -Sc 3.79995098 6.43528005 5.46511130 0.00005842 0.00021291 0.00078811 -S 4.05594983 6.39792884 2.97497257 0.00017369 -0.00081334 0.00022783 -S 1.42960052 5.67248377 5.21934702 -0.00022977 0.00064401 -0.00054673 -Na 2.17592029 4.43269073 3.00768796 -0.00000234 -0.00004357 -0.00046921 -4 -Lattice="2.46091394 -1.36574761 -0.7434742 0.0 9.17203796 -0.70932508 0.0 0.0 2.97063246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.98193623 stress="-0.20586797674984522 0.021153096350312192 0.06109027162131962 0.021153096350312192 -0.1436961902521353 -0.005520381145983578 0.06109027162131962 -0.005520381145983578 -0.12585762924147148" free_energy=-17.01512008 pbc="T T T" -Sc 1.20147959 -0.19820713 1.50862681 2.86597753 2.31204911 -1.76282201 -Li 2.29018772 2.26183122 1.85281603 0.33446964 0.40889130 0.22088688 -S 0.56073873 5.77910017 1.69996920 -1.00105925 -2.18974091 -0.67348798 -S 2.21482255 6.73239558 1.39178510 -2.19938793 -0.53119950 2.21542311 -4 -Lattice="2.46091394 -1.36574761 -0.7434742 0.0 9.17203796 -0.70932508 0.0 0.0 2.97063246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.9526419 stress="-0.09841372419432073 -0.010220656628869966 0.029828403759965788 -0.010220656628869966 -0.12591697214959138 -0.016782779533116503 0.029828403759965788 -0.016782779533116503 -0.08381812984697375" free_energy=-17.02192584 pbc="T T T" -Sc 1.01722338 0.17359139 1.41473005 -0.00205102 0.00252605 -0.00408491 -Li 2.11761086 2.36509093 1.44150714 -0.00064008 0.00338282 0.00065095 -S 0.46636876 5.69372856 2.14270200 0.00366178 -0.00277355 0.00796702 -S 2.66602556 6.34270906 1.45425791 -0.00097068 -0.00313532 -0.00453306 -4 -Lattice="2.7482919 -1.48963109 -1.52908307 0.32517643 9.97560642 -0.35579869 -0.53123627 0.16687335 3.83833653" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83752804 stress="0.00020061758849002924 -3.1565845702296746e-05 0.00011674952534671264 -3.1565845702296746e-05 1.1918767102259292e-05 1.88139245128598e-05 0.00011674952534671264 1.88139245128598e-05 -0.00011850294002242878" free_energy=-18.94113192 pbc="T T T" -Sc 0.47487322 0.06381897 1.54057065 0.02065632 -0.01649777 0.01123723 -Li 1.95416979 2.81622706 1.61747111 -0.00336436 -0.00221978 -0.00044057 -S 0.14139160 6.35921167 3.19196803 -0.00742344 0.00873241 -0.00932794 -S 1.10935608 8.47207881 -0.66513289 -0.00986852 0.00998514 -0.00146872 -4 -Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08149119 stress="-0.10933242499976942 0.021297988846549022 0.067582999997799 0.021297988846549022 -0.055240427959688775 0.01582323649644907 0.067582999997799 0.01582323649644907 -0.05684158585744856" free_energy=-18.11396569 pbc="T T T" -Sc 0.11973909 4.04672360 1.96991351 0.89367008 -1.52096799 -1.67451670 -Li 2.76496888 3.17455826 2.29262885 -1.17077247 0.77325578 1.92078417 -S 3.57169115 0.56794066 2.00828121 -0.62160554 -0.43854691 1.39333421 -S 1.20639256 1.33820374 1.94579536 0.89870794 1.18625911 -1.63960168 -4 -Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.85836931 stress="-0.010159900231144355 0.0601895600510313 -0.06810689034740408 0.0601895600510313 0.09737295526887768 0.03068215667474556 -0.06810689034740408 0.03068215667474556 -0.008542100940885231" free_energy=-20.89720948 pbc="T T T" -Sc 0.36525123 3.83857877 1.59605524 -0.00022498 -0.00694048 0.00262537 -Li 2.64539077 3.27417094 3.05360819 0.00542144 -0.00583506 -0.00169052 -S 3.29080299 0.39072465 2.51362341 -0.00112321 0.00641380 -0.00151090 -S 1.36134669 1.62395184 1.05333206 -0.00407325 0.00636174 0.00057605 -4 -Lattice="4.02130855 -1.58024067 -1.20092062 0.0 4.32065771 -1.20092062 0.0 0.0 4.48445018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.85836931 stress="-0.010159900231144355 0.0601895600510313 -0.06810689034740408 0.0601895600510313 0.09737295526887768 0.03068215667474556 -0.06810689034740408 0.03068215667474556 -0.008542100940885231" free_energy=-20.89720948 pbc="T T T" -Sc 0.36525123 3.83857877 1.59605524 -0.00022498 -0.00694048 0.00262537 -Li 2.64539077 3.27417094 3.05360819 0.00542144 -0.00583506 -0.00169052 -S 3.29080299 0.39072465 2.51362341 -0.00112321 0.00641380 -0.00151090 -S 1.36134669 1.62395184 1.05333206 -0.00407325 0.00636174 0.00057605 -4 -Lattice="3.47225695 -1.07977799 -1.3367417 0.0 4.26651631 -0.02942028 0.0 0.0 5.05869339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.57744552 stress="-0.46106567463900927 -0.0037494763386326404 0.08844035971467848 -0.0037494763386326404 -0.17329499481858876 -0.07889079839205704 0.08844035971467848 -0.07889079839205704 -0.09250618188773412" free_energy=-16.58878888 pbc="T T T" -Sc 3.37783854 2.72959475 1.68788801 -4.05846945 -3.99735591 1.85363791 -Li 1.42896676 1.41842694 2.96975799 -0.10166009 3.38543148 0.92706835 -S 3.33426154 0.51444090 3.09568072 5.07036694 2.94214467 3.01162566 -S 1.73612847 -0.31341429 2.23893535 -0.91023740 -2.33022024 -5.79233192 -4 -Lattice="3.47225695 -1.07977799 -1.3367417 0.0 4.26651631 -0.02942028 0.0 0.0 5.05869339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16368707 stress="-0.08561661979657818 -0.020124051862584764 0.02331562476011384 -0.020124051862584764 -0.0716213090306504 -0.0044327653567019275 0.02331562476011384 -0.0044327653567019275 -0.06296070724688982" free_energy=-22.16375712 pbc="T T T" -Sc 3.09997920 2.96678594 2.15510581 -0.00629712 -0.00246625 0.00383801 -Li 1.84873682 0.95439896 3.13185663 0.00117053 0.00295067 -0.00339089 -S 3.96588012 0.81731863 3.10797071 0.00369508 -0.00131238 -0.00316788 -S 0.96259918 -0.38945531 1.59732897 0.00143151 0.00082796 0.00272076 -4 -Lattice="4.0309118 -0.57614782 -1.39210203 0.65820151 4.98129212 -0.09207313 -0.85886682 0.19941196 4.35941328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.53129497 stress="5.064753719816606e-06 -3.8373422256842864e-07 -1.2431900292025534e-05 -3.8373422256842864e-07 3.4415743735211543e-06 1.6198526219313563e-06 -1.2431900292025534e-05 1.6198526219313563e-06 -3.566460729620952e-07" free_energy=-24.53168182 pbc="T T T" -Sc 0.05842289 4.80176793 3.55647715 -0.00049969 0.00010062 0.00041139 -Li 1.36447344 2.05114958 1.69185655 0.00069810 -0.00016594 -0.00067497 -S -0.22832179 2.30561833 3.63259754 -0.00001166 0.00012077 0.00039380 -S 1.66216767 4.54571270 1.62304434 -0.00018675 -0.00005545 -0.00013022 -4 -Lattice="3.81621149 -2.20329103 -1.9e-07 0.0 4.40658161 -1.9e-07 0.0 0.0 4.03928832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.21660489 stress="-0.39946399290262324 0.01904183947258357 0.1479780227485891 0.01904183947258357 -0.15498768559362067 0.05902908422342147 0.1479780227485891 0.05902908422342147 -0.19773615992587076" free_energy=-15.2334574 pbc="T T T" -Sc 3.54811080 -1.87105300 1.01165497 7.17383131 2.64215006 -11.48315274 -Li 1.79020561 0.43656533 2.21192908 0.43157161 -3.90965692 0.48087370 -S 0.55342188 2.86530135 2.28024971 -5.25252727 1.13812969 0.51269048 -S 2.28972689 2.20329093 2.42357313 -2.35287565 0.12937716 10.48958856 -4 -Lattice="3.81621149 -2.20329103 -1.9e-07 0.0 4.40658161 -1.9e-07 0.0 0.0 4.03928832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.760508 stress="-0.10683327533173802 0.039757385529813866 -0.004780004264558546 0.039757385529813866 -0.05445378685306054 0.017937804238867098 -0.004780004264558546 0.017937804238867098 0.004193773222483412" free_energy=-19.81011807 pbc="T T T" -Sc 3.67477918 -1.72363338 0.47410125 0.00115268 0.00197602 -0.00310602 -Li 2.08479943 0.01822266 2.69251124 -0.00725082 0.00408402 -0.00048442 -S 0.25479905 3.12385737 2.21132112 0.00011618 -0.00662170 0.00111818 -S 2.16708752 2.21565797 2.54947327 0.00598197 0.00056166 0.00247226 -4 -Lattice="5.23196501 -2.08903597 1.35831018 -0.13374977 4.6223673 -0.27398622 1.13085887 0.30953938 4.67395943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.17193447 stress="-8.077667488081225e-06 -3.7302816196480103e-06 6.983749391133295e-07 -3.7302816196480103e-06 -3.534048572730241e-06 9.443777798008924e-07 6.983749391133295e-07 9.443777798008924e-07 1.5278777434523404e-06" free_energy=-21.1870203 pbc="T T T" -Sc 3.57800228 2.88891368 1.47025894 -0.00089938 -0.00015501 0.00029287 -Li 3.66824645 0.72449796 4.07428349 0.00044650 0.00058693 0.00065411 -S 1.37573932 2.85685026 2.00842062 0.00030455 -0.00035039 -0.00037401 -S 4.42664156 3.04791915 3.73843829 0.00014832 -0.00008153 -0.00057297 -16 -Lattice="6.29151651 -3.32770594 -2.39217928 0.0 7.11735954 -2.39217928 0.0 0.0 7.50861695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.51944907 stress="-0.022221964094209807 -0.006765128812445095 -0.018908674703337677 -0.006765128812445095 -0.016846007356244655 -0.007227472888861668 -0.018908674703337677 -0.007227472888861668 -0.019083434037836137" free_energy=-76.63177434 pbc="T T T" -Sc 2.42986509 4.08210243 2.49806450 0.72994126 -1.70648169 -1.78763949 -Sc 1.04858611 -0.55461767 5.85848421 -0.60614432 0.91631867 1.65197709 -Sc 0.00000000 2.37245316 2.33119734 2.06113240 1.34225690 -3.71562824 -Sc 3.67005128 4.58308448 -2.33683274 -3.15791872 -1.34888578 -0.76905230 -S 2.09717215 1.26321785 2.15952230 -1.05645145 0.58213417 0.48617753 -S 4.19434436 2.52643575 3.69332651 -0.41486442 1.71185745 -1.37645969 -S 4.19434436 0.15398252 3.23928343 0.40706955 0.26262392 0.82385240 -S 1.57287913 -0.83192648 0.65339136 0.61883886 -1.13954096 -1.57437835 -S 4.71863738 -1.30955284 1.56147746 0.99133478 1.03311609 2.02117363 -S 0.00000000 1.77933988 -0.59804482 0.29907261 -0.11506711 0.22976885 -S 0.52429302 3.87448422 0.28236807 0.19548050 -0.43965008 1.26027496 -S 4.19434436 2.52643575 -1.31241815 0.32125103 -1.00106250 2.11277465 -Li 0.00000000 0.00000000 3.12859042 0.18707421 -1.33907341 -0.33416455 -Li 3.67005128 -0.16182190 -1.36776467 0.69428649 0.98459336 -0.47737886 -Li 0.52429302 3.28137095 4.86174286 -0.08190601 0.05374007 1.28004859 -Li 5.24293040 1.37870477 0.99110590 -1.18819678 0.20312089 0.16865377 -16 -Lattice="6.29151651 -3.32770594 -2.39217928 0.0 7.11735954 -2.39217928 0.0 0.0 7.50861695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.51944907 stress="-0.022221964094209807 -0.006765128812445095 -0.018908674703337677 -0.006765128812445095 -0.016846007356244655 -0.007227472888861668 -0.018908674703337677 -0.007227472888861668 -0.019083434037836137" free_energy=-76.63177434 pbc="T T T" -Sc 2.42986509 4.08210243 2.49806450 0.72994126 -1.70648169 -1.78763949 -Sc 1.04858611 -0.55461767 5.85848421 -0.60614432 0.91631867 1.65197709 -Sc 0.00000000 2.37245316 2.33119734 2.06113240 1.34225690 -3.71562824 -Sc 3.67005128 4.58308448 -2.33683274 -3.15791872 -1.34888578 -0.76905230 -S 2.09717215 1.26321785 2.15952230 -1.05645145 0.58213417 0.48617753 -S 4.19434436 2.52643575 3.69332651 -0.41486442 1.71185745 -1.37645969 -S 4.19434436 0.15398252 3.23928343 0.40706955 0.26262392 0.82385240 -S 1.57287913 -0.83192648 0.65339136 0.61883886 -1.13954096 -1.57437835 -S 4.71863738 -1.30955284 1.56147746 0.99133478 1.03311609 2.02117363 -S 0.00000000 1.77933988 -0.59804482 0.29907261 -0.11506711 0.22976885 -S 0.52429302 3.87448422 0.28236807 0.19548050 -0.43965008 1.26027496 -S 4.19434436 2.52643575 -1.31241815 0.32125103 -1.00106250 2.11277465 -Li 0.00000000 0.00000000 3.12859042 0.18707421 -1.33907341 -0.33416455 -Li 3.67005128 -0.16182190 -1.36776467 0.69428649 0.98459336 -0.47737886 -Li 0.52429302 3.28137095 4.86174286 -0.08190601 0.05374007 1.28004859 -Li 5.24293040 1.37870477 0.99110590 -1.18819678 0.20312089 0.16865377 -16 -Lattice="4.50629988 2.7008336 -1.35582432 0.0 7.1403899 0.85859861 0.0 0.0 11.04209613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.27766178 stress="-0.035096375237283706 -0.023004998170299107 0.012843060660643987 -0.023004998170299107 0.01921659913164051 -0.009785726190519133 0.012843060660643987 -0.009785726190519133 -0.01841848334128432" free_energy=-73.38974693 pbc="T T T" -Sc 0.64308874 7.33888520 4.35464224 -0.86676587 -0.78747188 0.82147523 -Sc 1.12657497 2.46030587 5.39674164 -1.08918012 0.50923002 -0.72732909 -Sc 1.12657497 0.67520840 0.58121856 -3.45739666 1.51521241 -0.60320101 -Sc 0.75105000 2.83026889 8.34180091 -0.19949909 -1.81439770 1.73717885 -S 1.50209994 7.44563529 9.53685403 -0.16344724 2.14414210 0.55710346 -S 1.50209994 6.85060275 6.70478011 -0.74994135 2.01093018 -0.88255536 -S 0.37552497 4.98532941 8.74098582 -0.74155500 0.83633161 -0.64631204 -S 0.75105000 3.42530142 0.13177870 -0.00653239 -2.32083595 -1.20024735 -S 1.87762497 5.29057476 0.85609702 -0.65544213 0.15571061 -0.03252265 -S 1.50209994 5.06550528 4.64978118 0.13316078 -0.76630298 0.19433035 -S 0.00000000 2.97516248 3.11827346 1.97563190 -2.73303689 1.67551952 -S 3.00419994 7.15584817 0.66024071 3.30752134 0.43486837 -1.25579428 -Li 3.37972491 2.62065767 7.33625374 1.49652075 -1.29247347 0.01257669 -Li 2.62867491 1.57548626 2.88980116 0.72675463 0.17541578 -0.44439619 -Li 3.00419994 4.77571822 8.65561328 -0.79122902 1.19381214 0.72053037 -Li 3.37972491 3.21569021 4.64727960 1.08139946 0.73886568 0.07364351 -16 -Lattice="4.56408673 3.15550254 -1.85624046 0.47428743 7.30573264 0.96676982 -1.13519956 0.11836372 11.90418406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.33446342 stress="8.587140032745136e-05 -8.326924651627024e-05 0.0001195310476471534 -8.326924651627024e-05 0.00019315738725826252 -0.0001021313180305271 0.0001195310476471534 -0.0001021313180305271 -0.00011156514686298936" free_energy=-90.51214372 pbc="T T T" -Sc 2.11366754 6.97834177 5.33874009 0.01721554 -0.01871555 0.00177876 -Sc 0.09636964 2.85844351 4.54871810 -0.03965464 -0.01040864 -0.02041501 -Sc 0.37692065 0.97330601 0.11392142 -0.00985166 -0.01324523 0.01409767 -Sc -0.37810147 3.46403652 9.66587432 -0.00968572 -0.00754772 0.00757280 -S -0.25280370 8.39909802 10.44173114 -0.05663534 -0.02902240 0.01098392 -S 1.53013698 8.56667832 7.18632799 -0.00969328 -0.02142501 -0.00533755 -S 0.37569386 5.36478783 8.48439522 -0.00204878 -0.01662966 0.00668191 -S 0.42034496 3.43893812 0.12746888 0.01697324 0.01992852 0.00757493 -S 1.83023123 5.94762927 0.90220022 0.07945200 0.01413578 0.01658102 -S 1.64710098 4.75174396 4.50621590 0.01139301 -0.01691022 -0.00590589 -S 0.52752092 1.14187404 2.76030354 0.01507040 -0.01755877 -0.00857777 -S 3.27328050 7.50802064 1.12787670 0.02706342 0.07822324 -0.03024555 -Li 2.85956283 2.10656221 7.52783490 -0.01306452 -0.04465965 0.03304334 -Li 2.82498683 1.67956393 2.05047576 -0.01822690 0.08952053 -0.03261615 -Li 1.46793414 6.68447373 10.46839582 0.00254630 0.02125248 -0.00742544 -Li 3.64298716 3.56262271 5.31119426 -0.01085308 -0.02693769 0.01220902 -16 -Lattice="4.56408673 3.15550254 -1.85624046 0.47428743 7.30573264 0.96676982 -1.13519956 0.11836372 11.90418406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.33446342 stress="8.587140032745136e-05 -8.326924651627024e-05 0.0001195310476471534 -8.326924651627024e-05 0.00019315738725826252 -0.0001021313180305271 0.0001195310476471534 -0.0001021313180305271 -0.00011156514686298936" free_energy=-90.51214372 pbc="T T T" -Sc 2.11366754 6.97834177 5.33874009 0.01721554 -0.01871555 0.00177876 -Sc 0.09636964 2.85844351 4.54871810 -0.03965464 -0.01040864 -0.02041501 -Sc 0.37692065 0.97330601 0.11392142 -0.00985166 -0.01324523 0.01409767 -Sc -0.37810147 3.46403652 9.66587432 -0.00968572 -0.00754772 0.00757280 -S -0.25280370 8.39909802 10.44173114 -0.05663534 -0.02902240 0.01098392 -S 1.53013698 8.56667832 7.18632799 -0.00969328 -0.02142501 -0.00533755 -S 0.37569386 5.36478783 8.48439522 -0.00204878 -0.01662966 0.00668191 -S 0.42034496 3.43893812 0.12746888 0.01697324 0.01992852 0.00757493 -S 1.83023123 5.94762927 0.90220022 0.07945200 0.01413578 0.01658102 -S 1.64710098 4.75174396 4.50621590 0.01139301 -0.01691022 -0.00590589 -S 0.52752092 1.14187404 2.76030354 0.01507040 -0.01755877 -0.00857777 -S 3.27328050 7.50802064 1.12787670 0.02706342 0.07822324 -0.03024555 -Li 2.85956283 2.10656221 7.52783490 -0.01306452 -0.04465965 0.03304334 -Li 2.82498683 1.67956393 2.05047576 -0.01822690 0.08952053 -0.03261615 -Li 1.46793414 6.68447373 10.46839582 0.00254630 0.02125248 -0.00742544 -Li 3.64298716 3.56262271 5.31119426 -0.01085308 -0.02693769 0.01220902 -4 -Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.61296307 stress="-0.6595977969846557 -0.0617819824075166 -0.11476869779074984 -0.0617819824075166 -0.6366643270207429 0.2060719053590624 -0.11476869779074984 0.2060719053590624 -0.1256097397798204" free_energy=-9.63416036 pbc="T T T" -Li 1.79450101 -2.66064966 -1.02055668 -0.62217241 2.53789526 -0.19695710 -S 0.85686132 -1.28901910 2.74821446 1.56714207 -16.11455647 5.98474562 -S 1.10238658 0.33739892 2.26020973 -0.95340669 13.43824265 -5.34368312 -Sc 0.57377096 -0.11847090 -0.23447880 0.00843703 0.13841857 -0.44410540 -4 -Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.5366855 stress="-0.775636996668626 -0.1251635118354612 -0.14704410118178152 -0.1251635118354612 -0.3891129937838624 0.15206118176805694 -0.14704410118178152 0.15206118176805694 -0.13713368967417155" free_energy=-12.58481007 pbc="T T T" -Li 1.80176474 -2.59404538 -1.42521534 -0.00269741 -0.00301732 -0.00525377 -S 0.61726333 -1.36954691 3.09587360 -0.00610561 0.00049632 0.00778811 -S 1.07263595 0.61537344 2.18718501 0.00015730 0.00142771 0.00081901 -Sc 0.83585588 -0.38252194 -0.10445459 0.00864572 0.00109328 -0.00335334 -4 -Lattice="1.91256986 -4.43396833 -2.63272635 0.0 4.82887136 -2.63272635 0.0 0.0 5.49993152" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.5366855 stress="-0.775636996668626 -0.1251635118354612 -0.14704410118178152 -0.1251635118354612 -0.3891129937838624 0.15206118176805694 -0.14704410118178152 0.15206118176805694 -0.13713368967417155" free_energy=-12.58481007 pbc="T T T" -Li 1.80176474 -2.59404538 -1.42521534 -0.00269741 -0.00301732 -0.00525377 -S 0.61726333 -1.36954691 3.09587360 -0.00610561 0.00049632 0.00778811 -S 1.07263595 0.61537344 2.18718501 0.00015730 0.00142771 0.00081901 -Sc 0.83585588 -0.38252194 -0.10445459 0.00864572 0.00109328 -0.00335334 -4 -Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.60443848 stress="-0.5290203184320489 -0.021643266054328883 -0.028513662605555355 -0.021643266054328883 -1.030997145548911 0.36002873022949056 -0.028513662605555355 0.36002873022949056 -0.3758829306529849" free_energy=-9.62738516 pbc="T T T" -Li 3.00660127 3.74684224 0.70547977 -0.18343811 0.66283374 -2.17665210 -S 0.79637362 1.49564708 1.36344600 -1.07894172 25.36655273 -20.65553115 -S 0.77144615 0.14577422 2.07140596 0.33566866 -28.47402661 15.89687872 -Sc 2.69127919 1.92234239 2.02409639 0.92671118 2.44464014 6.93530453 -4 -Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.24955837 stress="0.07087545722225035 7.819699674399343e-06 1.848853591760013e-06 7.819699674399343e-06 -0.3261757333090153 1.7679074599064327e-07 1.848853591760013e-06 1.7679074599064327e-07 -0.26325893762536173" free_energy=-19.28237039 pbc="T T T" -Li 2.78890854 3.74897424 0.69714901 -0.00687144 0.00220247 0.00325664 -S 0.85424996 1.82863455 0.69817813 0.00235103 -0.00037812 -0.00376697 -S 0.84594910 -0.09388573 2.38451222 0.00514867 -0.00140167 0.00138322 -Sc 2.77659259 1.82688287 2.38458877 -0.00062826 -0.00042269 -0.00087289 -4 -Lattice="3.84468456 -1.7e-07 -1.7e-07 0.0 3.84468456 -1.7e-07 0.0 0.0 3.37349365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.24955837 stress="0.07087545722225035 7.819699674399343e-06 1.848853591760013e-06 7.819699674399343e-06 -0.3261757333090153 1.7679074599064327e-07 1.848853591760013e-06 1.7679074599064327e-07 -0.26325893762536173" free_energy=-19.28237039 pbc="T T T" -Li 2.78890854 3.74897424 0.69714901 -0.00687144 0.00220247 0.00325664 -S 0.85424996 1.82863455 0.69817813 0.00235103 -0.00037812 -0.00376697 -S 0.84594910 -0.09388573 2.38451222 0.00514867 -0.00140167 0.00138322 -Sc 2.77659259 1.82688287 2.38458877 -0.00062826 -0.00042269 -0.00087289 -4 -Lattice="2.90485579 0.72813757 0.92997467 0.0 2.84382422 0.66109209 0.0 0.0 6.03035955" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.87391901 stress="-1.8738318265753588 -0.1900881801645124 -0.30353965074535183 -0.1900881801645124 -2.32717688399938 -0.5407637467381025 -0.30353965074535183 -0.5407637467381025 -0.5535593118548644" free_energy=16.87135487 pbc="T T T" -Li 2.19369803 1.76477642 1.61151422 0.72949642 1.93711536 -7.06536059 -S 1.39574693 1.80891272 3.30885757 -19.01392729 1.48850201 9.04146688 -S 0.32694042 0.98832790 2.34571334 21.94063925 -1.46350578 -12.53763301 -Sc 2.32388463 3.14195185 3.75110644 -3.65620838 -1.96211159 10.56152672 -4 -Lattice="3.21377477 -1e-07 1.26035587 0.0 3.06293264 -1.3e-07 0.0 0.0 5.15128276" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.08645456 stress="-0.7876483176055092 -0.1747377609905516 -0.3817910021958548 -0.1747377609905516 -1.97518341396709 -0.3867696892559725 -0.3817910021958548 -0.3867696892559725 -0.9020347763584093" free_energy=7.06630785 pbc="T T T" -Li 1.63573085 2.62134864 1.63641439 1.68941820 -0.95353985 -3.96548120 -S 0.69396135 0.00232327 3.18394375 19.69662215 -4.56191626 9.83728705 -S 2.60525098 0.73117707 3.04778980 -10.51345717 -12.03339546 -29.56711935 -Sc 0.00000000 1.53146632 3.09076975 -10.87258317 17.54885157 23.69531350 -4 -Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.91665877 stress="-0.39254882947047437 0.07463026204332941 0.05117836406142122 0.07463026204332941 -0.32277487827264645 -0.05249700278237889 0.05117836406142122 -0.05249700278237889 -0.23824221493720601" free_energy=-16.93165281 pbc="T T T" -Li 0.06729428 3.43406428 0.47125022 -0.72492507 -0.17766433 -3.32850224 -S 1.98283962 0.24957431 1.59532758 1.92612679 -0.83971976 -1.69332978 -S 3.22931165 2.37989632 1.84104014 4.46904022 2.48047055 3.25018341 -Sc 1.11640973 2.36338483 1.99240643 -5.67024193 -1.46308645 1.77164861 -4 -Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14479991 stress="-0.18491714256326264 -0.03515172763654398 3.495318136151398e-05 -0.03515172763654398 -0.12876049548581706 -8.568227635942795e-05 3.495318136151398e-05 -8.568227635942795e-05 -0.27684595454184274" free_energy=-20.15283909 pbc="T T T" -Li 0.04815306 3.64871483 0.64490934 -0.00740001 0.00203053 -0.00013283 -S 2.04241489 0.22966665 0.64369530 0.00036268 -0.00814956 0.00299131 -S 3.29326622 2.44040958 2.30501244 0.00209206 0.00528084 0.00121194 -Sc 1.01202111 2.10812867 2.30640728 0.00494527 0.00083819 -0.00407041 -4 -Lattice="3.72136578 -2.14853182 -1.9e-07 0.0 4.29706321 -1.9e-07 0.0 0.0 3.32067714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.14479991 stress="-0.18491714256326264 -0.03515172763654398 3.495318136151398e-05 -0.03515172763654398 -0.12876049548581706 -8.568227635942795e-05 3.495318136151398e-05 -8.568227635942795e-05 -0.27684595454184274" free_energy=-20.15283909 pbc="T T T" -Li 0.04815306 3.64871483 0.64490934 -0.00740001 0.00203053 -0.00013283 -S 2.04241489 0.22966665 0.64369530 0.00036268 -0.00814956 0.00299131 -S 3.29326622 2.44040958 2.30501244 0.00209206 0.00528084 0.00121194 -Sc 1.01202111 2.10812867 2.30640728 0.00494527 0.00083819 -0.00407041 -4 -Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91295899 stress="-0.1575925752891875 0.03667058967610171 0.009013230222264395 0.03667058967610171 -0.1565510607717888 0.0467500009971435 0.009013230222264395 0.0467500009971435 -0.03677183455004014" free_energy=-17.93787416 pbc="T T T" -Sc 3.62280421 2.92050657 5.59810831 -0.71674406 1.28148670 -1.21754949 -Li 0.44870809 0.78852460 2.20436480 0.51306389 0.83509487 -0.99346626 -S 1.93086605 2.63242343 2.64710624 -1.80379312 -1.70730085 1.71384323 -S 3.67288948 4.54456139 2.78354570 2.00747329 -0.40928072 0.49717252 -4 -Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.49437718 stress="-0.048541866427414544 0.021911283427960004 0.06434389424464632 0.021911283427960004 -0.09622547502473205 -0.03345272817876835 0.06434389424464632 -0.03345272817876835 -0.012728780582141422" free_energy=-21.54014948 pbc="T T T" -Sc 2.99110689 3.32923295 5.29428164 -0.00187396 0.00500466 0.00019055 -Li 0.70960037 0.69395042 2.02385233 0.00139368 -0.00360480 0.00537360 -S 1.82924174 1.96461210 3.71160336 -0.00092825 -0.00186994 -0.00248946 -S 4.14531879 4.89822050 2.20338769 0.00140854 0.00047008 -0.00307469 -4 -Lattice="4.59111185 2.48556742 1.44916445 0.0 3.19513432 0.26951804 0.0 0.0 4.69533235" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.49437718 stress="-0.048541866427414544 0.021911283427960004 0.06434389424464632 0.021911283427960004 -0.09622547502473205 -0.03345272817876835 0.06434389424464632 -0.03345272817876835 -0.012728780582141422" free_energy=-21.54014948 pbc="T T T" -Sc 2.99110689 3.32923295 5.29428164 -0.00187396 0.00500466 0.00019055 -Li 0.70960037 0.69395042 2.02385233 0.00139368 -0.00360480 0.00537360 -S 1.82924174 1.96461210 3.71160336 -0.00092825 -0.00186994 -0.00248946 -S 4.14531879 4.89822050 2.20338769 0.00140854 0.00047008 -0.00307469 -4 -Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.90641039 stress="-1.0528628803594138 0.1328746805228629 0.1560968640617927 0.1328746805228629 -0.8317060338794828 0.09679269157139858 0.1560968640617927 0.09679269157139858 -0.22361012892643006" free_energy=-8.91768561 pbc="T T T" -Li 1.24720800 0.89301656 0.99667530 2.60099895 1.14064771 -3.97563723 -S 2.90958198 -0.19102666 1.51345448 6.68423448 9.33043756 -7.37988871 -S 1.82678112 2.56378377 2.14559897 -2.67807943 -16.32707504 3.25505420 -Sc 0.33475845 -0.19327287 2.39587088 -6.60715400 5.85598977 8.10047175 -4 -Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.71143441 stress="-0.28863998281855346 0.0006146989771378894 -2.882247774714252e-06 0.0006146989771378894 -0.28597704717549705 -1.1020632663572069e-06 -2.882247774714252e-06 -1.1020632663572069e-06 -0.2650102851694289" free_energy=-20.72051464 pbc="T T T" -Li 1.58687809 1.73796856 0.76444618 -0.00878632 -0.00415884 0.00159237 -S 2.69894725 -0.19658427 0.76530898 -0.00400535 -0.00156606 -0.00159201 -S 1.57444148 1.73204247 2.76115315 0.00609491 0.00294660 0.00189390 -Sc 0.45806273 -0.20092596 2.76069140 0.00669676 0.00277830 -0.00189425 -4 -Lattice="3.34758445 -1.93272904 -1.7e-07 0.0 3.8654577 -1.7e-07 0.0 0.0 3.99311757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.71143441 stress="-0.28863998281855346 0.0006146989771378894 -2.882247774714252e-06 0.0006146989771378894 -0.28597704717549705 -1.1020632663572069e-06 -2.882247774714252e-06 -1.1020632663572069e-06 -0.2650102851694289" free_energy=-20.72051464 pbc="T T T" -Li 1.58687809 1.73796856 0.76444618 -0.00878632 -0.00415884 0.00159237 -S 2.69894725 -0.19658427 0.76530898 -0.00400535 -0.00156606 -0.00159201 -S 1.57444148 1.73204247 2.76115315 0.00609491 0.00294660 0.00189390 -Sc 0.45806273 -0.20092596 2.76069140 0.00669676 0.00277830 -0.00189425 -4 -Lattice="3.41202675 -1.96993483 -1.7e-07 0.0 3.93986926 -1.7e-07 0.0 0.0 3.44678658" Properties=species:S:1:pos:R:3:forces:R:3 energy=38.6948515 stress="-2.3733667752880496 0.08555932224348184 -0.3522431264838989 0.08555932224348184 -2.1080105857827283 -0.4918476800120338 -0.3522431264838989 -0.4918476800120338 -0.21221827259607956" free_energy=38.68537482 pbc="T T T" -Li 1.11018564 1.27798149 1.93095681 0.38836105 4.11219327 1.23441417 -S 2.94711405 -1.69939747 1.71699632 -37.69461444 65.54544974 10.73741039 -S 0.88870580 -0.46308100 1.76232484 76.27296229 -2.92543183 14.13931079 -Sc 3.07082407 0.98496749 1.37871508 -38.96670890 -66.73221118 -26.11113535 +Lattice="5.04912032 -0.09367453 -0.32313453 -0.11324781 5.04806698 0.33359072 -0.54735057 0.52778982 8.13878008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.15111351013184 pbc="T T T" +Li 1.58063853 2.98003537 -0.15700140 0.02534301 0.05943054 -0.05766109 +Li 4.63922102 4.85783232 4.43016646 0.06032442 0.02588372 0.05851229 +Li 1.90491944 0.12805915 1.96753759 -0.02161212 -0.02138954 -0.00011812 +S 2.20374142 4.91440673 5.01553425 -0.20922515 0.13957325 0.14231399 +S 3.57148416 3.25626921 7.60076193 -0.05459054 -0.04840729 -0.19145624 +S 1.09983045 1.07316050 7.39244689 0.14040986 -0.20798677 -0.14295962 +S 1.79390271 2.61978592 2.31700352 0.01719669 0.02601508 -0.10780312 +S 4.28440296 5.07524087 1.95642912 0.02550627 0.01698664 0.10769650 +S 4.49145742 2.34639418 4.48285651 -0.04875314 -0.05498602 0.19120705 +Sc 1.92310140 2.39597326 4.84851773 0.18497194 -0.09193763 0.26264846 +Sc 4.31052871 2.54275402 1.97242186 -0.02828969 -0.02820592 -0.00010442 +Sc 3.63112756 0.68886593 7.22991508 -0.09128158 0.18502390 -0.26227587 +16 +Lattice="10.00802636 -5.77813749 -5.1e-07 0.0 11.55627382 -5.1e-07 0.0 0.0 3.32519362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.86717987060547 pbc="T T T" +Sc 5.75167180 5.13071656 0.16319934 0.51536715 0.31973752 -0.46981204 +Sc 4.17001102 3.37057960 1.66259634 0.46966571 -0.48299295 0.45175451 +Sc 7.50601977 -4.33360312 1.38549697 1.76792252 0.63044918 0.14373469 +Sc 2.50200659 1.44453408 0.27709920 -1.24777508 -1.40676296 0.05922887 +S 2.50200659 7.22267099 1.93969576 -1.31574881 1.26757669 -0.10683778 +S 1.66800443 8.66720521 0.27709895 1.57779586 -1.12102628 0.06843628 +S 0.83400216 -0.48151144 0.27709941 0.89173031 1.04242325 0.05385476 +S 9.17402420 3.37057931 1.66259596 -0.19973660 -1.40794909 0.04112540 +S 0.00000000 6.74115969 1.66259651 0.60918450 1.41974247 0.12490635 +S 7.50601977 1.44453379 3.04809353 -0.79860765 -0.95178497 -0.87914222 +S 7.50601977 -0.48151188 2.21679521 -0.87560678 0.72413033 0.49782723 +S 9.17402420 -2.40755760 1.66259621 -0.16154149 -1.10602558 0.13404655 +Li 3.33600875 -0.96302303 -0.00000021 -0.91273451 -1.90507424 -0.17534630 +Li 5.83801534 -2.40755740 2.77099433 0.03695501 0.30146939 0.27461630 +Li 1.66800443 3.85209120 -0.00000030 -1.74313283 1.72689974 -0.21499366 +Li 5.00401318 -0.00000029 1.66259643 1.38626230 0.94918638 -0.00339914 +16 +Lattice="10.00802636 -5.77813749 -5.1e-07 0.0 11.55627382 -5.1e-07 0.0 0.0 3.32519362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.86717987060547 pbc="T T T" +Sc 5.75167180 5.13071656 0.16319934 0.51536715 0.31973752 -0.46981204 +Sc 4.17001102 3.37057960 1.66259634 0.46966571 -0.48299295 0.45175451 +Sc 7.50601977 -4.33360312 1.38549697 1.76792252 0.63044918 0.14373469 +Sc 2.50200659 1.44453408 0.27709920 -1.24777508 -1.40676296 0.05922887 +S 2.50200659 7.22267099 1.93969576 -1.31574881 1.26757669 -0.10683778 +S 1.66800443 8.66720521 0.27709895 1.57779586 -1.12102628 0.06843628 +S 0.83400216 -0.48151144 0.27709941 0.89173031 1.04242325 0.05385476 +S 9.17402420 3.37057931 1.66259596 -0.19973660 -1.40794909 0.04112540 +S 0.00000000 6.74115969 1.66259651 0.60918450 1.41974247 0.12490635 +S 7.50601977 1.44453379 3.04809353 -0.79860765 -0.95178497 -0.87914222 +S 7.50601977 -0.48151188 2.21679521 -0.87560678 0.72413033 0.49782723 +S 9.17402420 -2.40755760 1.66259621 -0.16154149 -1.10602558 0.13404655 +Li 3.33600875 -0.96302303 -0.00000021 -0.91273451 -1.90507424 -0.17534630 +Li 5.83801534 -2.40755740 2.77099433 0.03695501 0.30146939 0.27461630 +Li 1.66800443 3.85209120 -0.00000030 -1.74313283 1.72689974 -0.21499366 +Li 5.00401318 -0.00000029 1.66259643 1.38626230 0.94918638 -0.00339914 +16 +Lattice="11.06176407 -6.34871117 -0.26608968 -0.22527091 12.35704219 0.15609282 -0.04837544 0.04046996 3.34770667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.68464660644531 pbc="T T T" +Sc 6.25565574 5.47163850 -0.03964052 0.00217514 -0.09371793 0.03568378 +Sc 4.70842471 3.27654403 1.76736599 0.39269605 0.31883955 0.02146355 +Sc 7.51129236 -4.28489151 1.31042424 0.75118774 0.02322056 0.02020379 +Sc 3.14767209 1.15322160 0.19234240 -0.39676332 0.10851556 -0.05257452 +S 2.09165125 7.75490090 2.13757591 0.08227719 1.40486336 0.10373369 +S 1.73056156 9.36955770 0.42635185 0.43805000 -2.02296114 0.01195347 +S 1.61327845 -0.61011352 0.15223584 -0.25486484 0.84083635 0.01680753 +S 10.13269283 3.37742456 1.94251577 -0.36602095 -0.26657164 -0.09813555 +S -0.31078162 7.35246230 1.60829086 0.32061267 0.36663997 0.36630493 +S 9.07746459 1.40463544 2.44423296 -0.82540649 0.10357964 -0.67153579 +S 7.98589021 -0.32891855 1.87868499 -0.43193069 -0.65741694 0.39031830 +S 9.21337124 -2.75015921 1.33214666 -0.18854409 -0.63967508 0.06525308 +Li 3.65571906 -1.54619615 0.02695702 0.25696796 -0.26670924 -0.01359093 +Li 5.64187723 -2.61440593 2.85856089 0.41217601 0.06395586 -0.16106410 +Li 1.94492390 3.96879697 0.08524903 -0.18940237 0.46643925 -0.03287786 +Li 5.82308913 0.25611025 1.69967297 -0.00320998 0.25016236 -0.00194346 +4 +Lattice="2.79928982 -1.61617095 -1.4e-07 0.0 3.23234157 -1.4e-07 0.0 0.0 5.70981703" Properties=species:S:1:pos:R:3:forces:R:3 energy=6.80816650390625 pbc="T T T" +Li 0.96478543 1.30037978 3.20793781 1.34178066 -0.40452737 1.76546144 +S 0.83556576 -0.29408406 2.49536951 9.77452850 8.64536285 -17.82225227 +S 2.34666411 -0.39114826 2.17500327 6.90873671 -5.56263733 -11.25625801 +Sc 2.51936084 0.80808553 3.42589062 -18.02504730 -2.67819619 27.31305313 +4 +Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.965826988220215 pbc="T T T" +Li 0.57701482 3.14209771 0.83641511 -1.35053730 -0.92617100 -2.02937531 +S 1.76113141 2.34986128 2.12748981 6.34651852 4.58044815 -0.05594659 +S 3.47840728 1.75155446 2.23410667 -5.63018656 -3.39202070 2.65403628 +Sc 0.73660111 0.51203417 2.08205133 0.63420391 -0.26225549 -0.56871527 +4 +Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.374454498291016 pbc="T T T" +Li 0.71817120 2.57835139 0.54903828 -0.00330135 0.00217330 0.00766099 +S 1.78272111 2.72790230 2.42869489 5.46504354 -0.65332508 -0.32806486 +S 3.33492063 1.75950259 2.21229965 -5.46422672 0.65507722 0.32068098 +Sc 0.71734164 0.68979139 2.09003011 0.00248514 -0.00392514 -0.00027721 +4 +Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.374454498291016 pbc="T T T" +Li 0.71817120 2.57835139 0.54903828 -0.00330135 0.00217330 0.00766099 +S 1.78272111 2.72790230 2.42869489 5.46504354 -0.65332508 -0.32806486 +S 3.33492063 1.75950259 2.21229965 -5.46422672 0.65507722 0.32068098 +Sc 0.71734164 0.68979139 2.09003011 0.00248514 -0.00392514 -0.00027721 +4 +Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.402495384216309 pbc="T T T" +Li 1.77545666 0.61106910 2.03445604 -0.03652710 -3.04253364 3.05131984 +S 1.06888876 3.18657156 1.22786321 6.86498547 -0.42051077 -1.23027766 +S 0.08232432 1.26332010 1.44315853 -0.27756453 6.81390238 0.29104501 +Sc 3.05128231 1.76165890 1.30482287 -6.55089235 -3.35085797 -2.11208797 +4 +Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.030574798583984 pbc="T T T" +Li 1.58892506 0.23024069 2.31710001 0.45137593 0.23139308 0.00319455 +S 1.44737115 3.45908215 0.68622718 0.60050315 -0.52074754 0.00749853 +S -0.04596749 1.52221275 2.31946292 -1.13710248 0.39176515 -0.00809804 +Sc 2.98762329 1.61108409 0.68751057 0.08522359 -0.10241062 -0.00259495 +4 +Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.030574798583984 pbc="T T T" +Li 1.58892506 0.23024069 2.31710001 0.45137593 0.23139308 0.00319455 +S 1.44737115 3.45908215 0.68622718 0.60050315 -0.52074754 0.00749853 +S -0.04596749 1.52221275 2.31946292 -1.13710248 0.39176515 -0.00809804 +Sc 2.98762329 1.61108409 0.68751057 0.08522359 -0.10241062 -0.00259495 +4 +Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.483234405517578 pbc="T T T" +Li 3.39682167 2.60152423 -0.02469739 -0.59437203 0.58737028 0.68159610 +S 1.46718246 1.82595901 1.78498221 -1.97081816 -4.03736115 0.98762727 +S 1.23184808 3.45616931 1.59678239 -1.82195616 5.59018135 -1.19709897 +Sc 3.35723272 0.76857615 -1.34924146 4.38714647 -2.14019012 -0.47212440 +4 +Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.143611907958984 pbc="T T T" +Li 3.41260473 2.64344244 0.36303937 0.00361587 -0.00054371 -0.01398011 +S 1.30721179 1.70022688 1.39091539 0.06505103 0.05257642 0.01825276 +S 1.32089104 3.58655229 1.39312801 -0.06680251 -0.05166209 -0.02104377 +Sc 3.41237737 0.72200713 -1.13925705 -0.00186405 -0.00037065 0.01677090 +4 +Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.143611907958984 pbc="T T T" +Li 3.41260473 2.64344244 0.36303937 0.00361587 -0.00054371 -0.01398011 +S 1.30721179 1.70022688 1.39091539 0.06505103 0.05257642 0.01825276 +S 1.32089104 3.58655229 1.39312801 -0.06680251 -0.05166209 -0.02104377 +Sc 3.41237737 0.72200713 -1.13925705 -0.00186405 -0.00037065 0.01677090 +16 +Lattice="6.5698153 -1.58112028 2.89076514 0.0 6.7977271 3.69150814 0.0 0.0 8.05883886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.51127624511719 pbc="T T T" +Sc 1.78601520 2.26294347 10.03466534 -0.29159719 3.87411737 2.81236243 +Sc 2.73742306 3.87301797 7.69491035 2.66272068 3.32121372 -0.37326348 +Sc 0.00000000 0.00000000 2.68627959 -3.32867050 3.13103676 -0.82209706 +Sc 2.73742306 1.04063165 7.49992179 4.42897367 -0.90186131 -5.29614639 +S 3.83239224 -0.92232016 5.71569909 0.08032721 0.68386793 -1.01039004 +S 2.73742306 3.87301797 3.66549092 -0.47342244 -1.47148132 0.92698389 +S 5.47484606 3.78069510 10.55016131 -0.04783809 -2.99609828 1.31410134 +S 4.92736147 2.77950058 4.32145359 -0.44399697 0.17124033 -0.44037607 +S 0.00000000 3.96534079 3.49651957 0.63163644 -1.73699713 0.21043199 +S 1.09496924 -0.26352005 6.52592334 -0.61570215 1.33197522 -3.07551265 +S 4.37987689 5.17716967 5.98262912 -1.13202894 -0.00189087 1.52193081 +S 1.64245383 0.17119717 1.03031695 -1.56248319 -3.34464478 4.38843250 +Li 0.54748459 4.40005807 6.05975208 -0.40026844 -1.26030040 -1.10971749 +Li 0.00000000 1.69943178 7.63857606 -1.33571792 -0.47781599 -0.00624083 +Li 1.09496924 2.00238896 5.07014645 -0.14807022 0.30349880 -0.21861091 +Li 2.18993841 0.03943715 3.95749363 1.97613764 -0.62586039 1.17811203 +16 +Lattice="6.5698153 -1.58112028 2.89076514 0.0 6.7977271 3.69150814 0.0 0.0 8.05883886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.51127624511719 pbc="T T T" +Sc 1.78601520 2.26294347 10.03466534 -0.29159719 3.87411737 2.81236243 +Sc 2.73742306 3.87301797 7.69491035 2.66272068 3.32121372 -0.37326348 +Sc 0.00000000 0.00000000 2.68627959 -3.32867050 3.13103676 -0.82209706 +Sc 2.73742306 1.04063165 7.49992179 4.42897367 -0.90186131 -5.29614639 +S 3.83239224 -0.92232016 5.71569909 0.08032721 0.68386793 -1.01039004 +S 2.73742306 3.87301797 3.66549092 -0.47342244 -1.47148132 0.92698389 +S 5.47484606 3.78069510 10.55016131 -0.04783809 -2.99609828 1.31410134 +S 4.92736147 2.77950058 4.32145359 -0.44399697 0.17124033 -0.44037607 +S 0.00000000 3.96534079 3.49651957 0.63163644 -1.73699713 0.21043199 +S 1.09496924 -0.26352005 6.52592334 -0.61570215 1.33197522 -3.07551265 +S 4.37987689 5.17716967 5.98262912 -1.13202894 -0.00189087 1.52193081 +S 1.64245383 0.17119717 1.03031695 -1.56248319 -3.34464478 4.38843250 +Li 0.54748459 4.40005807 6.05975208 -0.40026844 -1.26030040 -1.10971749 +Li 0.00000000 1.69943178 7.63857606 -1.33571792 -0.47781599 -0.00624083 +Li 1.09496924 2.00238896 5.07014645 -0.14807022 0.30349880 -0.21861091 +Li 2.18993841 0.03943715 3.95749363 1.97613764 -0.62586039 1.17811203 +4 +Lattice="4.07710797 -1.8e-07 -1.8e-07 0.0 4.07710797 -1.8e-07 0.0 0.0 4.07710797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.08395004272461 pbc="T T T" +Sc 2.35608747 0.78535139 0.37894572 8.02416420 -2.33772039 -6.66242838 +Li 0.19506858 0.04520953 2.52456901 -1.41650653 -3.36341000 2.35694194 +S 1.00700759 1.31935055 1.56798472 -7.97072124 4.17108727 2.64567566 +S 2.44626478 2.85397567 2.44626500 1.36306405 1.53004348 1.65981078 +4 +Lattice="4.07710797 -1.8e-07 -1.8e-07 0.0 4.07710797 -1.8e-07 0.0 0.0 4.07710797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.58710289001465 pbc="T T T" +Sc 2.52069133 0.69424706 0.50594502 -0.00350929 0.47906002 0.49655819 +Li 0.48156504 -0.41117232 2.36359705 0.00150087 0.07863411 0.00902724 +S 0.48198947 1.61693937 1.11526360 0.00113045 0.18614250 0.09568760 +S 2.52018263 3.10387303 2.93295874 0.00087790 -0.74383664 -0.60127306 +4 +Lattice="4.9880642 4.07e-06 -2.372e-05 1.55e-06 3.71554248 -0.00425909 -4.21e-06 0.00415763 3.71553671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.208724975585938 pbc="T T T" +Sc 3.08348181 1.13992672 0.64650597 -0.00000338 0.00099209 -0.00082675 +Li 0.58954076 3.00148501 2.50086647 -0.00009057 -0.00018893 0.00014776 +S 0.58947027 1.14113746 0.64560320 -0.00005330 -0.00082275 0.00057220 +S 3.08351311 3.00018712 2.50177804 0.00014727 0.00001962 0.00010685 +4 +Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.015300750732422 pbc="T T T" +Sc 3.66015537 0.08994739 2.62504702 -9.40763092 2.53417969 8.52981377 +Li 2.28104911 2.29050838 1.78071973 2.24930501 0.75129652 -1.02871561 +S 0.75857253 1.14295775 1.79469815 6.48329449 -2.32853174 -9.99620819 +S 0.41552834 2.98013203 2.46586383 0.67503136 -0.95694423 2.49511147 +4 +Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.98937225341797 pbc="T T T" +Sc 3.14402343 0.44205798 3.31407440 -0.03220116 -0.06220946 0.14852142 +Li 2.20006987 2.59273976 1.18015185 -0.19366176 0.06075381 -0.13218391 +S 1.77186189 0.49818520 1.14718776 -0.23237637 0.05307414 0.08075453 +S -0.00064980 2.97056257 3.02491471 0.45823926 -0.05161859 -0.09709200 +4 +Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.98937225341797 pbc="T T T" +Sc 3.14402343 0.44205798 3.31407440 -0.03220116 -0.06220946 0.14852142 +Li 2.20006987 2.59273976 1.18015185 -0.19366176 0.06075381 -0.13218391 +S 1.77186189 0.49818520 1.14718776 -0.23237637 0.05307414 0.08075453 +S -0.00064980 2.97056257 3.02491471 0.45823926 -0.05161859 -0.09709200 +4 +Lattice="4.57057236 -2e-07 -2e-07 0.0 4.57057236 -2e-07 0.0 0.0 3.434615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.822420120239258 pbc="T T T" +Sc 3.45028211 3.44952974 0.05808470 0.71996343 1.03857315 0.80712724 +Li 3.50152175 1.38741985 1.95353087 -1.98707151 -1.92229486 -0.36941016 +S 0.74856158 2.32993995 1.92115939 0.66711116 1.99531054 -0.08646312 +S 1.37117171 0.00000008 1.37384604 0.59999704 -1.11158836 -0.35125396 +4 +Lattice="4.57057236 -2e-07 -2e-07 0.0 4.57057236 -2e-07 0.0 0.0 3.434615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.680063247680664 pbc="T T T" +Sc 3.63481993 3.32350218 0.33081357 -0.20833923 -0.12646541 0.01180167 +Li 3.01837280 0.99014467 1.98310933 0.24954867 0.03047185 0.17089713 +S 1.36220694 2.73301692 1.89851507 0.10590102 0.90051687 0.29471770 +S 1.05613747 0.12022584 1.09418307 -0.14711034 -0.80452335 -0.47741643 +4 +Lattice="3.32112336 0.47690629 -0.01544515 0.33977367 5.87345007 -0.04284086 0.01333511 0.02582509 3.65808433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.954818725585938 pbc="T T T" +Sc 2.91971005 4.71004418 0.45435966 0.07284166 -0.20087688 0.00157246 +Li 2.16369072 1.40460635 2.31016730 0.04569069 -0.08652839 0.00001472 +S 1.45669277 3.63092512 2.29652420 -0.09293890 -0.02278310 0.00023133 +S 0.60495980 0.45074326 0.49300819 -0.02559334 0.31018835 -0.00181851 +4 +Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.743786811828613 pbc="T T T" +Sc 0.21693013 0.36682909 2.00830833 -15.67133331 9.64260197 -4.66158628 +Li 2.73422020 2.92700792 4.15289209 -0.36231926 -2.34991074 0.90529704 +S 0.75601038 1.52543025 4.58347070 1.78265905 -6.31393194 11.29547310 +S 1.47079604 1.73970641 2.88198988 14.25099659 -0.97875977 -7.53918362 +4 +Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.478260040283203 pbc="T T T" +Sc -0.15777534 0.29734869 1.71010576 0.05191699 -0.03421682 0.89632821 +Li 2.81295482 2.64010439 4.41470558 0.20299257 -0.02765322 0.15451451 +S 0.98166509 1.76941233 5.50684385 -0.36080781 0.34185112 -0.84029949 +S 1.54111215 1.85210825 1.99500582 0.10589860 -0.27998108 -0.21054330 +4 +Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.478260040283203 pbc="T T T" +Sc -0.15777534 0.29734869 1.71010576 0.05191699 -0.03421682 0.89632821 +Li 2.81295482 2.64010439 4.41470558 0.20299257 -0.02765322 0.15451451 +S 0.98166509 1.76941233 5.50684385 -0.36080781 0.34185112 -0.84029949 +S 1.54111215 1.85210825 1.99500582 0.10589860 -0.27998108 -0.21054330 +4 +Lattice="4.15670469 -1.8e-07 -1.8e-07 0.0 4.15670469 -1.8e-07 0.0 0.0 4.15670469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.402095794677734 pbc="T T T" +Sc 2.28159550 1.52502685 2.42465473 6.94906521 -5.35345078 5.64087582 +Li 0.01243553 3.89081846 2.00326858 -2.57604074 -1.39197290 0.52221209 +S 1.84471445 3.37889596 1.65107655 3.77363777 6.58435869 -2.89315677 +S 0.41567047 1.66268190 1.66268195 -8.14666367 0.16106525 -3.26993108 +4 +Lattice="4.15670469 -1.8e-07 -1.8e-07 0.0 4.15670469 -1.8e-07 0.0 0.0 4.15670469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.547687530517578 pbc="T T T" +Sc 2.17470863 1.57467790 2.72866048 0.01849111 0.00258001 -0.11243947 +Li 0.10051323 3.65376852 2.35865794 -0.00802764 -0.00183094 -0.00973627 +S 2.18021726 3.65338327 1.32724844 -0.02376950 0.00317847 0.06116410 +S 0.09897683 1.57559346 1.32711498 0.01330598 -0.00392740 0.06101161 +4 +Lattice="4.4891217 2.444e-05 -0.00014522 2.353e-05 4.48838958 -0.00022764 0.000431 -7.953e-05 3.22736404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.349010467529297 pbc="T T T" +Sc 2.35204949 1.70038339 2.30819032 -0.00129681 -0.00252239 -0.00411168 +Li 0.10765649 3.94490634 2.31087527 -0.00015683 -0.00041024 0.00058060 +S 2.35221625 3.94537080 0.69546969 0.00079754 0.00081454 0.00202107 +S 0.10757813 1.70109319 0.69555869 0.00065617 0.00211801 0.00151020 +4 +Lattice="4.21980545 0.02484945 0.02499708 0.0 4.21987862 0.02499708 0.0 0.0 4.21995266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.505509376525879 pbc="T T T" +Sc 2.00092587 0.20775487 2.50888042 3.42539144 0.68864441 0.01269974 +Li 3.44545993 1.88442283 2.59087031 -2.74542546 2.30586433 2.23014665 +S 0.68670477 2.55486270 1.73923360 5.18760300 -2.44983792 -4.49286699 +S 0.00000000 0.00000000 2.53197160 -5.86757040 -0.54467100 2.25002146 +4 +Lattice="4.21980545 0.02484945 0.02499708 0.0 4.21987862 0.02499708 0.0 0.0 4.21995266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.307537078857422 pbc="T T T" +Sc 1.53440401 0.10425887 2.33609314 0.01830544 -0.01403508 -0.00045799 +Li 3.64344168 2.22995894 2.36278021 -0.00993712 0.00759935 -0.00245845 +S 1.53687488 2.22057264 1.17111769 -0.00618860 0.00339202 -0.28662452 +S -0.58163001 0.09224990 3.50096484 -0.00217964 0.00304373 0.28954107 +4 +Lattice="4.41808743 0.01369282 0.01441414 -0.01233023 4.41963097 0.01454254 -0.00991086 -0.00987058 4.18643631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.521455764770508 pbc="T T T" +Sc 1.59987082 0.10161363 2.31319146 0.00101447 -0.00110893 -0.00066874 +Li 3.80238317 2.31865430 2.32889424 -0.00056102 0.00052824 0.00103642 +S 1.59635300 2.31495399 1.23763717 -0.00019587 0.00028461 -0.04063261 +S 3.80542350 0.10578902 3.40492061 -0.00025758 0.00029605 0.04026492 +4 +Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.839550018310547 pbc="T T T" +Li 0.25482035 3.03760067 3.14090896 1.69633162 0.53495729 6.29164791 +S 3.66218460 1.52343786 1.47864122 12.08114910 -12.96563625 -13.79600906 +S 3.06880570 2.68918415 2.23660973 -7.32674074 7.74358892 5.17677355 +Sc 1.88423769 0.55380522 2.13541868 -6.45074272 4.68708801 2.32758927 +4 +Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.703035354614258 pbc="T T T" +Li 0.29163225 2.66017329 3.87245392 0.48028108 0.01969039 0.22248875 +S 4.10579155 1.07188386 0.54547387 -0.89319420 0.12291437 -0.04663563 +S 2.82218963 2.95542941 2.59646323 0.60240507 -0.31260377 -0.29708630 +Sc 1.65043489 1.11654134 1.97718757 -0.18949178 0.16999923 0.12123354 +4 +Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.703035354614258 pbc="T T T" +Li 0.29163225 2.66017329 3.87245392 0.48028108 0.01969039 0.22248875 +S 4.10579155 1.07188386 0.54547387 -0.89319420 0.12291437 -0.04663563 +S 2.82218963 2.95542941 2.59646323 0.60240507 -0.31260377 -0.29708630 +Sc 1.65043489 1.11654134 1.97718757 -0.18949178 0.16999923 0.12123354 +4 +Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.233417510986328 pbc="T T T" +Li 3.01117984 0.71484070 0.64035001 -0.22602813 -1.08454084 -2.33549213 +S 1.50436541 1.47545433 1.64283156 -0.96789598 -2.63161707 -3.02453995 +S 2.66868559 2.79950201 2.00841329 -2.13890505 4.29123020 9.72138119 +Sc 0.71562565 3.39657384 1.70105300 3.33282757 -0.57507157 -4.36134911 +4 +Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.66864013671875 pbc="T T T" +Li 3.11156906 0.78338157 0.68182701 -0.16625080 0.03952966 -0.34609598 +S 1.58578823 1.34062502 1.64010405 -0.04825497 0.88699651 0.32026112 +S 2.72470770 3.11542492 2.48572404 0.11552310 -0.69388837 -0.45417151 +Sc 0.47779151 3.14693934 1.18499277 0.09898284 -0.23263791 0.48000634 +4 +Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.66864013671875 pbc="T T T" +Li 3.11156906 0.78338157 0.68182701 -0.16625080 0.03952966 -0.34609598 +S 1.58578823 1.34062502 1.64010405 -0.04825497 0.88699651 0.32026112 +S 2.72470770 3.11542492 2.48572404 0.11552310 -0.69388837 -0.45417151 +Sc 0.47779151 3.14693934 1.18499277 0.09898284 -0.23263791 0.48000634 +4 +Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.14091682434082 pbc="T T T" +Li 1.90817143 2.92548898 2.14354389 5.08726597 -2.48407650 1.51521957 +S 0.23834123 1.87730804 1.60223294 2.70822906 9.06251335 -0.27155292 +S 3.37387973 0.93350774 1.88431854 -11.15886497 0.02578735 -1.73070669 +Sc 0.40553161 0.00000001 1.67063462 3.36337185 -6.60422277 0.48703986 +4 +Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.079864501953125 pbc="T T T" +Li 1.98775299 2.40794093 2.94051050 0.05010923 0.00515063 0.01340964 +S 0.03187551 2.41041773 1.33541492 -0.10772932 0.00309714 -0.38271481 +S 3.03275060 0.45960786 1.55890372 0.59984279 -0.00577477 0.16579306 +Sc 0.87354489 0.45833821 1.46590085 -0.54222268 -0.00247318 0.20351213 +4 +Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.079864501953125 pbc="T T T" +Li 1.98775299 2.40794093 2.94051050 0.05010923 0.00515063 0.01340964 +S 0.03187551 2.41041773 1.33541492 -0.10772932 0.00309714 -0.38271481 +S 3.03275060 0.45960786 1.55890372 0.59984279 -0.00577477 0.16579306 +Sc 0.87354489 0.45833821 1.46590085 -0.54222268 -0.00247318 0.20351213 +4 +Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.5104780197143555 pbc="T T T" +Li 1.52185162 2.69730654 1.37420174 0.93980634 0.44911948 -6.84124613 +S 2.41678818 0.59558619 1.98990519 -3.71349025 -3.75537467 -5.15400457 +S 0.81565051 1.55358673 2.49394206 4.56596613 -2.06070995 6.59544754 +Sc 0.00000000 3.25779441 2.45306299 -1.79228103 5.36696815 5.39980316 +4 +Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.749601364135742 pbc="T T T" +Li 1.29467251 2.66606891 0.73514634 -0.12799592 0.05261397 0.07781002 +S 2.04755353 0.80313931 1.41198600 0.80682993 -1.09125781 1.16045046 +S 1.42769722 0.98126725 3.40030605 -0.77300465 0.49712506 -1.47122538 +Sc -0.01563294 3.65379849 2.76367360 0.09417057 0.54151899 0.23296538 +4 +Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.749601364135742 pbc="T T T" +Li 1.29467251 2.66606891 0.73514634 -0.12799592 0.05261397 0.07781002 +S 2.04755353 0.80313931 1.41198600 0.80682993 -1.09125781 1.16045046 +S 1.42769722 0.98126725 3.40030605 -0.77300465 0.49712506 -1.47122538 +Sc -0.01563294 3.65379849 2.76367360 0.09417057 0.54151899 0.23296538 +4 +Lattice="3.76157376 -1.6e-07 -1.6e-07 0.0 3.76157376 -1.6e-07 0.0 0.0 3.76157376" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.7168235778808594 pbc="T T T" +Li 1.87149282 3.35009208 1.89428631 -3.01869082 -10.89517593 3.00018334 +S 3.62847393 2.17022914 1.56674932 -1.59820938 32.99493790 -11.40351009 +S 0.72891483 1.15841531 2.19491812 -2.26804543 -18.91327286 22.08411407 +Sc 2.25694426 1.12847222 1.50462966 6.88494921 -3.18648458 -13.68078613 +4 +Lattice="3.05489845 -1.3e-07 -1.3e-07 0.0 4.71763195 -2.1e-07 0.0 0.0 3.76858105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.425029754638672 pbc="T T T" +Li 2.55304936 4.60249242 0.98233856 1.35349107 -2.06775713 -2.83609653 +S 0.02397484 2.85249960 2.35029561 -3.45993781 -6.18567371 11.33138466 +S 1.53458470 3.09283835 2.01235017 1.74154294 11.00816345 -11.24494839 +Sc 1.22195938 0.94352643 2.26114872 0.36490172 -2.75473356 2.74966002 +16 +Lattice="8.31330046 -3.6e-07 -3.6e-07 0.0 8.31330046 -3.6e-07 0.0 0.0 5.42726141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.15516662597656 pbc="T T T" +Sc 5.26031228 5.74181633 1.29409647 -1.06849325 0.25518301 0.61164719 +Sc 7.62052545 6.92775003 2.71363007 0.71062624 -0.22224842 -0.53521770 +Sc 3.46387522 4.84942509 4.52271746 0.60652393 -2.68898368 -1.49955511 +Sc 0.00000000 1.38555010 3.61817423 -0.02264820 -0.67607111 -1.05967617 +S 1.38555010 2.77110007 4.97498946 0.27416635 1.07981038 0.75307512 +S 2.77110013 1.38554998 2.71363053 0.63735235 -0.20399617 -0.37825879 +S 1.38555010 -0.00000006 1.80908706 -0.27063662 -0.55411136 -0.00983844 +S 2.77110013 4.84942512 1.80908679 0.98143619 0.37323806 1.06916165 +S 1.38555010 4.84942518 -0.00000027 -1.36934090 1.27759242 0.38776657 +S 7.62052545 2.77109980 -0.00000045 -0.79403079 -0.05588990 0.49899572 +S 4.84942524 1.38554989 1.35681508 -0.35704276 -0.39653444 -0.50168002 +S 4.15665023 0.69277483 4.52271761 0.28241724 -0.47072196 0.84877247 +Li 5.54220033 6.23497510 4.07044555 -0.11421296 0.93849581 -0.05435961 +Li 7.62052545 6.92775003 -0.00000063 0.72826695 0.37572181 0.08549833 +Li 2.07832512 6.92775027 4.07044567 -0.20519446 1.54376018 -0.33469620 +Li 6.23497535 3.46387495 2.71363028 -0.01918939 -0.57524484 0.11836500 +16 +Lattice="8.31330046 -3.6e-07 -3.6e-07 0.0 8.31330046 -3.6e-07 0.0 0.0 5.42726141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.15516662597656 pbc="T T T" +Sc 5.26031228 5.74181633 1.29409647 -1.06849325 0.25518301 0.61164719 +Sc 7.62052545 6.92775003 2.71363007 0.71062624 -0.22224842 -0.53521770 +Sc 3.46387522 4.84942509 4.52271746 0.60652393 -2.68898368 -1.49955511 +Sc 0.00000000 1.38555010 3.61817423 -0.02264820 -0.67607111 -1.05967617 +S 1.38555010 2.77110007 4.97498946 0.27416635 1.07981038 0.75307512 +S 2.77110013 1.38554998 2.71363053 0.63735235 -0.20399617 -0.37825879 +S 1.38555010 -0.00000006 1.80908706 -0.27063662 -0.55411136 -0.00983844 +S 2.77110013 4.84942512 1.80908679 0.98143619 0.37323806 1.06916165 +S 1.38555010 4.84942518 -0.00000027 -1.36934090 1.27759242 0.38776657 +S 7.62052545 2.77109980 -0.00000045 -0.79403079 -0.05588990 0.49899572 +S 4.84942524 1.38554989 1.35681508 -0.35704276 -0.39653444 -0.50168002 +S 4.15665023 0.69277483 4.52271761 0.28241724 -0.47072196 0.84877247 +Li 5.54220033 6.23497510 4.07044555 -0.11421296 0.93849581 -0.05435961 +Li 7.62052545 6.92775003 -0.00000063 0.72826695 0.37572181 0.08549833 +Li 2.07832512 6.92775027 4.07044567 -0.20519446 1.54376018 -0.33469620 +Li 6.23497535 3.46387495 2.71363028 -0.01918939 -0.57524484 0.11836500 +16 +Lattice="9.34423735 -6.4e-07 -4.4059951 0.0 10.37862021 -4.5e-07 0.0 0.0 3.76658423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.925994873046875 pbc="T T T" +Sc 7.00089913 7.78225470 -3.15600662 -1.13873971 -0.72345394 -0.48652187 +Sc 7.00817801 -0.00000048 -1.73508622 0.68095750 0.05521935 0.54156804 +Sc 7.00817801 5.18930962 -1.73508644 1.66688788 1.28217411 1.29360116 +Sc 7.78686443 2.59465452 -2.73001662 1.97985494 -0.16411553 -1.58272970 +S 3.11474575 7.78396494 -1.46866536 2.30909634 -0.25811639 0.33963573 +S 2.33605934 6.05419493 0.78179308 4.11322212 -0.03615689 5.65425873 +S 3.11474575 4.32442491 -1.46866521 1.35222256 -2.40069008 -1.17674208 +S 2.33605934 2.59465489 0.78179323 0.65851361 0.29008242 1.97300756 +S 3.11474575 0.86488477 -1.46866506 1.33686006 2.45024228 -0.55566621 +S 2.33605934 9.51373507 0.78179293 2.59240437 0.16920479 -5.05376720 +S 1.55737292 6.05419498 -0.73433279 -6.18977547 -0.29205438 -5.48955154 +S 1.55737292 9.51373512 2.40448724 -5.01046276 0.38113159 4.43200254 +Li 5.45080509 2.59465468 -1.62851785 -2.25662994 -0.80415338 0.68466681 +Li 0.00000000 8.64885014 0.62776368 1.00230312 0.21908352 -0.46467969 +Li 5.45080509 4.32442475 0.25477419 -2.39880753 0.04421446 -0.44777030 +Li 4.67211868 9.51373491 -0.63358785 -0.69790840 -0.21261217 0.33868942 +16 +Lattice="10.23971404 0.06898256 -4.72554642 0.3702983 10.82419757 0.09398145 0.01220488 0.03716124 4.01551855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.70457458496094 pbc="T T T" +Sc 7.98941347 8.38466834 -3.39152963 -0.26043835 -0.71376640 0.08900091 +Sc 7.78351487 0.10173286 -1.46035653 0.02046557 0.38462642 -0.20415989 +Sc 7.85694742 5.37354831 -1.43293952 -0.26179343 0.44706616 -0.01683310 +Sc 8.25747530 2.82029323 -3.47874677 -0.20156546 -0.27210554 -0.02431673 +S 3.60243819 8.44293379 -1.54379896 1.74922192 -1.71143723 0.22431737 +S 2.98092426 6.75622923 0.33080030 -0.11720683 -0.52405298 -0.72927058 +S 3.85117732 4.47859658 -1.45128807 0.81597561 -0.17656443 -0.15799719 +S 3.61467659 2.55113746 1.11694681 -0.02549015 -0.23672843 0.04241469 +S 3.57348823 1.16778398 -1.39896872 0.31591654 0.59821033 -0.31785619 +S 2.90920000 9.82576417 0.55755042 -0.26580346 1.55890882 -0.52775419 +S 2.17839426 5.46210092 -0.98690901 -0.81100637 0.29169244 0.53713363 +S 2.03336350 9.69149495 2.63920186 -1.61911535 0.33831894 1.09232497 +Li 5.63635313 2.39082224 -1.64911179 0.41842312 -0.06413779 0.38623321 +Li 0.49096325 9.65621606 0.76398040 0.02924548 -0.13812368 -0.18283075 +Li 5.18459152 4.59929169 0.55248984 0.04341095 0.36466789 -0.16748512 +Li 5.19859248 10.05783005 -0.43164091 0.16976008 -0.14657466 -0.04292111 +16 +Lattice="10.23971404 0.06898256 -4.72554642 0.3702983 10.82419757 0.09398145 0.01220488 0.03716124 4.01551855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.70457458496094 pbc="T T T" +Sc 7.98941347 8.38466834 -3.39152963 -0.26043835 -0.71376640 0.08900091 +Sc 7.78351487 0.10173286 -1.46035653 0.02046557 0.38462642 -0.20415989 +Sc 7.85694742 5.37354831 -1.43293952 -0.26179343 0.44706616 -0.01683310 +Sc 8.25747530 2.82029323 -3.47874677 -0.20156546 -0.27210554 -0.02431673 +S 3.60243819 8.44293379 -1.54379896 1.74922192 -1.71143723 0.22431737 +S 2.98092426 6.75622923 0.33080030 -0.11720683 -0.52405298 -0.72927058 +S 3.85117732 4.47859658 -1.45128807 0.81597561 -0.17656443 -0.15799719 +S 3.61467659 2.55113746 1.11694681 -0.02549015 -0.23672843 0.04241469 +S 3.57348823 1.16778398 -1.39896872 0.31591654 0.59821033 -0.31785619 +S 2.90920000 9.82576417 0.55755042 -0.26580346 1.55890882 -0.52775419 +S 2.17839426 5.46210092 -0.98690901 -0.81100637 0.29169244 0.53713363 +S 2.03336350 9.69149495 2.63920186 -1.61911535 0.33831894 1.09232497 +Li 5.63635313 2.39082224 -1.64911179 0.41842312 -0.06413779 0.38623321 +Li 0.49096325 9.65621606 0.76398040 0.02924548 -0.13812368 -0.18283075 +Li 5.18459152 4.59929169 0.55248984 0.04341095 0.36466789 -0.16748512 +Li 5.19859248 10.05783005 -0.43164091 0.16976008 -0.14657466 -0.04292111 +16 +Lattice="6.41163806 -2.8e-07 -2.8e-07 0.0 6.41163806 -2.8e-07 0.0 0.0 7.96867808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.66687774658203 pbc="T T T" +Sc 2.66162965 1.03537691 2.99131871 -2.10788846 1.17174339 -0.65845919 +Sc 1.06860636 -0.00000005 5.31245203 -0.92749220 -2.02583623 1.00660288 +Sc 2.67151588 1.06860625 -0.00000016 -1.67556000 -1.11561537 -2.14755607 +Sc 4.80872854 2.13721246 1.32811274 2.94195056 1.77219808 1.48769069 +S 5.87733491 4.27442514 5.97650812 1.11303449 1.50559688 -1.90679598 +S 0.53430315 4.27442537 3.98433883 0.60337484 0.89600903 0.31836033 +S 0.53430315 0.53430313 1.32811299 2.60678744 4.97666645 8.19216537 +S 5.87733491 4.27442514 0.66405604 -1.22882795 -1.09067702 1.50135064 +S 1.60290951 4.80872847 7.30462132 1.43139243 1.61500597 -0.75550294 +S 3.20581903 1.06860622 5.31245189 -0.15893435 -1.43318284 1.88054156 +S 4.27442539 2.67151569 3.98433874 0.27717867 0.22719288 -2.70836854 +S 4.27442539 3.20581884 7.30462127 -1.14079583 -0.42509168 -0.01641600 +Li 5.34303170 0.53430292 3.32028230 1.08405280 -0.94714159 0.83105767 +Li 5.34303170 -0.00000023 7.30462137 -4.95403862 -0.81480497 -3.17977619 +Li 0.00000000 0.00000000 0.00000000 2.12790871 -3.02520013 -3.97287273 +Li 3.20581903 4.80872841 3.32028221 0.00785638 -1.28686261 0.12797849 +16 +Lattice="7.00907027 0.6099092 0.02444912 0.46947436 7.03840396 0.13833467 -0.00510326 0.22778984 8.26627823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.32000732421875 pbc="T T T" +Sc 2.97168690 2.22293887 3.39565309 -0.00226896 0.21341026 -0.34192795 +Sc 1.28543298 -0.75479524 6.02996066 -0.13368306 -0.22346279 -0.01079318 +Sc 2.67650460 1.29655016 -0.18821911 0.03569658 0.27213094 0.12458362 +Sc 6.06126919 3.72520566 1.53268969 0.02370107 0.26812521 -0.03489747 +S 6.81817662 5.61560269 5.44625107 -0.40319705 -0.02768138 0.02252860 +S 0.99323463 5.73591498 3.80930161 0.45490879 -0.01703420 -0.32108828 +S 1.17730662 1.85478276 1.71565466 0.19403699 0.02216648 0.26551425 +S 6.18475417 5.83289874 0.62434557 0.10053291 0.02547807 0.12791443 +S 2.75724437 6.18515385 8.36880839 -0.02200411 -0.36782724 0.20262183 +S 2.77986813 1.20115379 5.58755159 0.03130426 0.17672838 -0.21412897 +S 5.04462025 3.35790038 3.73747017 0.00738014 -0.22829103 0.21101128 +S 4.90469458 2.17205988 8.64903541 -0.30314538 -0.01070651 -0.04843657 +Li 5.83393516 0.87384977 2.80505543 -0.00234859 -0.10946181 -0.02679276 +Li 4.78148213 -0.14853782 6.74741062 0.01747691 -0.05126783 0.02221334 +Li 0.13566854 -0.07653345 0.54610675 -0.04521715 0.02223851 0.03544011 +Li 4.15836516 5.57141888 3.79291291 0.04682667 0.03545501 -0.01376248 +16 +Lattice="7.00907027 0.6099092 0.02444912 0.46947436 7.03840396 0.13833467 -0.00510326 0.22778984 8.26627823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.32000732421875 pbc="T T T" +Sc 2.97168690 2.22293887 3.39565309 -0.00226896 0.21341026 -0.34192795 +Sc 1.28543298 -0.75479524 6.02996066 -0.13368306 -0.22346279 -0.01079318 +Sc 2.67650460 1.29655016 -0.18821911 0.03569658 0.27213094 0.12458362 +Sc 6.06126919 3.72520566 1.53268969 0.02370107 0.26812521 -0.03489747 +S 6.81817662 5.61560269 5.44625107 -0.40319705 -0.02768138 0.02252860 +S 0.99323463 5.73591498 3.80930161 0.45490879 -0.01703420 -0.32108828 +S 1.17730662 1.85478276 1.71565466 0.19403699 0.02216648 0.26551425 +S 6.18475417 5.83289874 0.62434557 0.10053291 0.02547807 0.12791443 +S 2.75724437 6.18515385 8.36880839 -0.02200411 -0.36782724 0.20262183 +S 2.77986813 1.20115379 5.58755159 0.03130426 0.17672838 -0.21412897 +S 5.04462025 3.35790038 3.73747017 0.00738014 -0.22829103 0.21101128 +S 4.90469458 2.17205988 8.64903541 -0.30314538 -0.01070651 -0.04843657 +Li 5.83393516 0.87384977 2.80505543 -0.00234859 -0.10946181 -0.02679276 +Li 4.78148213 -0.14853782 6.74741062 0.01747691 -0.05126783 0.02221334 +Li 0.13566854 -0.07653345 0.54610675 -0.04521715 0.02223851 0.03544011 +Li 4.15836516 5.57141888 3.79291291 0.04682667 0.03545501 -0.01376248 +16 +Lattice="6.76941565 -3e-07 -3e-07 0.0 8.25275448 -3.6e-07 0.0 0.0 6.09420211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.22049713134766 pbc="T T T" +Sc 0.14981773 1.47132450 5.49785127 -1.15963614 -1.58288598 -0.83728415 +Sc 6.20529770 7.56502469 3.55495061 -1.86970663 -0.38883579 -0.38579693 +Sc 5.64117969 4.12637699 5.07850131 0.93999195 -0.98548222 1.11544573 +Sc 2.25647186 3.43864763 -0.00000025 0.34742451 1.39409685 2.24500489 +S 0.56411795 -0.00000002 1.52355050 -0.65151823 0.14205638 0.12855536 +S 2.25647186 6.18956576 0.50784979 -0.72997105 -1.89620328 0.45593649 +S 5.07706174 6.18956564 5.58635146 1.40252483 3.12392712 0.80504757 +S 3.38470783 4.81410660 4.57065122 -1.17320728 -0.48247993 -2.22315216 +S 3.38470783 2.75091798 2.03140041 -0.13332374 1.98697233 0.28490788 +S 5.07706174 0.68772929 1.52355027 0.56421030 -0.68576419 0.68736976 +S 3.38470783 -0.00000015 3.04710091 2.44170427 -0.45821032 0.30813533 +S 2.25647186 0.68772941 -0.00000013 0.95443231 0.99527460 -1.24338806 +Li 1.12823596 4.12637719 3.55495098 1.36779261 0.31264198 -1.10789633 +Li 5.07706174 4.81410653 2.53925046 -1.08015108 0.00845058 -1.23609519 +Li 3.94882577 2.06318845 4.57065132 -0.45604676 -1.52292490 -1.08263433 +Li 0.00000000 2.75091813 1.52355041 -0.76451969 0.03936666 2.08584452 +16 +Lattice="6.76941565 -3e-07 -3e-07 0.0 8.25275448 -3.6e-07 0.0 0.0 6.09420211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.22049713134766 pbc="T T T" +Sc 0.14981773 1.47132450 5.49785127 -1.15963614 -1.58288598 -0.83728415 +Sc 6.20529770 7.56502469 3.55495061 -1.86970663 -0.38883579 -0.38579693 +Sc 5.64117969 4.12637699 5.07850131 0.93999195 -0.98548222 1.11544573 +Sc 2.25647186 3.43864763 -0.00000025 0.34742451 1.39409685 2.24500489 +S 0.56411795 -0.00000002 1.52355050 -0.65151823 0.14205638 0.12855536 +S 2.25647186 6.18956576 0.50784979 -0.72997105 -1.89620328 0.45593649 +S 5.07706174 6.18956564 5.58635146 1.40252483 3.12392712 0.80504757 +S 3.38470783 4.81410660 4.57065122 -1.17320728 -0.48247993 -2.22315216 +S 3.38470783 2.75091798 2.03140041 -0.13332374 1.98697233 0.28490788 +S 5.07706174 0.68772929 1.52355027 0.56421030 -0.68576419 0.68736976 +S 3.38470783 -0.00000015 3.04710091 2.44170427 -0.45821032 0.30813533 +S 2.25647186 0.68772941 -0.00000013 0.95443231 0.99527460 -1.24338806 +Li 1.12823596 4.12637719 3.55495098 1.36779261 0.31264198 -1.10789633 +Li 5.07706174 4.81410653 2.53925046 -1.08015108 0.00845058 -1.23609519 +Li 3.94882577 2.06318845 4.57065132 -0.45604676 -1.52292490 -1.08263433 +Li 0.00000000 2.75091813 1.52355041 -0.76451969 0.03936666 2.08584452 +16 +Lattice="6.48740521 -2.8e-07 -2.8e-07 0.0 6.48740521 -2.8e-07 0.0 0.0 6.48740521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.67317199707031 pbc="T T T" +Sc 6.47720487 4.38516744 3.88092407 -1.14005423 -1.25518286 0.51658285 +Sc 2.16246838 4.32493673 5.94678785 -1.15628982 -0.63882750 -1.05724573 +Sc 0.00000000 0.00000000 5.94678813 -0.23153839 0.94455892 0.53660786 +Sc 4.86555391 2.70308532 2.16246806 -0.42340562 2.45259142 -3.22919846 +Li 2.16246838 1.62185121 2.16246822 -0.33705142 -0.66228217 0.17771958 +Li 3.78431968 1.08123406 -0.00000021 -0.29674223 0.13752198 -0.65316844 +Li 3.24370261 3.78431954 3.78431938 -0.37353671 0.80919933 -1.00767553 +Li 0.00000000 0.54061708 2.70308550 -0.04704053 -0.00613192 0.00601873 +S 4.32493683 4.86555372 5.40617059 3.17080927 1.15714228 -0.63277715 +S 2.16246838 3.78431959 1.62185105 2.75711846 -3.38501453 3.09625745 +S 1.62185130 5.94678806 3.78431936 0.37159413 0.71805918 2.93965340 +S 4.32493683 0.54061689 2.16246817 0.55643910 -2.08973050 -1.45856690 +S 3.24370261 1.62185116 4.32493662 -0.18402420 1.46036279 1.28650451 +S 5.40617099 2.16246815 4.32493650 1.43134105 -1.26560354 2.46694660 +S 0.00000000 4.86555391 1.62185109 -3.16480899 -0.01336005 -2.52264047 +S 2.70308553 5.94678801 1.08123385 -0.93280911 1.63669658 -0.46501803 +16 +Lattice="6.48740521 -2.8e-07 -2.8e-07 0.0 6.48740521 -2.8e-07 0.0 0.0 6.48740521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.63378143310547 pbc="T T T" +Sc 6.19876816 4.11543723 3.81134856 -0.28374034 -0.00392871 0.00669302 +Sc 2.68586860 4.53518294 6.23137588 -0.31668866 0.81112367 0.23792939 +Sc -0.21760781 -0.01744229 6.24345634 -0.27256167 0.06938195 -0.39045143 +Sc 4.86853708 2.42271277 1.59911237 0.10667479 -0.07104827 -0.05626851 +Li 2.73021430 1.04063858 3.11241034 -0.12117295 -0.14294349 0.10129473 +Li 3.17749306 1.00648776 -0.37435291 0.10975277 -0.18903340 -0.12395004 +Li 3.05090289 4.69123091 3.17347533 0.15542190 0.18058577 -0.14983547 +Li 0.10971493 0.42334049 2.86684934 -0.06996316 0.05751484 0.02753810 +S 4.48691605 5.60504460 4.80010152 -0.09293139 -0.17647262 0.00298968 +S 2.67091812 3.08996928 1.64435800 -0.45453352 -0.06718355 0.19385469 +S 1.36593225 5.71212053 4.41333397 0.43968239 0.18417317 -0.01390639 +S 4.59939098 0.11187939 1.59674919 -0.21332887 -0.78042525 0.48041323 +S 3.01860054 2.72530709 4.71272019 0.12549058 -0.34327531 -0.43468890 +S 6.14344934 1.95894920 4.67732506 -0.08421202 0.05626671 0.10421281 +S -0.09357180 4.11701550 1.28473617 0.57950926 0.51983047 -0.41311350 +S 1.68734367 6.63727704 1.12160881 0.39260167 -0.10456581 0.42728892 +16 +Lattice="7.07526482 0.50127736 -0.10971304 0.47014488 7.53165927 0.23026692 -0.0360302 0.2482914 6.54522515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.23872375488281 pbc="T T T" +Sc 7.01490254 5.15553294 4.06154641 -0.10912825 0.00377030 0.62190855 +Sc 3.15254517 5.79278757 6.54006555 -0.15252133 0.52328753 0.15597747 +Sc 6.71358021 0.80031673 5.80533790 -0.12535921 -0.05092975 0.08108035 +Sc 5.65471380 3.45097523 1.38751827 0.47921237 -0.32124227 -0.12951745 +Li 3.17599924 2.05959999 2.87494685 0.02936329 -0.14321299 0.10153487 +Li 3.38904749 1.63255834 6.28853466 0.02809390 -0.12444547 -0.08829032 +Li 3.66770585 5.67193109 3.78366986 0.00985513 0.08424444 -0.06027424 +Li 0.15466156 0.21459915 2.59864566 0.00047763 -0.00455585 -0.00319559 +S 5.27814604 6.69695159 5.21009692 -0.02454503 0.00232914 -0.03854635 +S 3.55550969 4.26479749 2.07516921 -0.27151358 0.04774660 -0.18409672 +S 1.55879810 6.45138679 4.62768075 0.21831602 0.09245314 0.00325955 +S 5.25071236 1.06425574 1.21206720 -0.20154691 -0.02455315 0.20608866 +S 3.39181294 3.71632435 5.36023357 0.04656848 -0.39869636 -0.01819693 +S 6.67579038 2.70118285 4.08347076 -0.11403050 -0.04780100 -0.30867779 +S 7.18709734 5.30203225 1.66599393 0.12604529 0.27282107 -0.39636597 +S 1.72677148 0.21403328 0.81279729 0.06071291 0.08878473 0.05731223 +16 +Lattice="6.68247872 -1.77910033 -1.44563787 0.0 6.91525269 -1.44563787 0.0 0.0 7.06474265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.302001953125 pbc="T T T" +Sc 1.94097165 5.60998015 0.00625533 -2.94313216 3.78839684 -2.87521195 +Sc 6.12560552 -1.63084198 -0.73643952 -80.78584290 19.38699341 112.68927765 +Sc 3.34123936 3.72061832 1.84579381 1.25798893 -1.21275187 2.83117557 +Sc 1.67061968 0.70776706 5.87366500 1.48369336 -1.79811978 3.11523533 +S 3.89811256 -1.03780852 -0.25456022 -5.67924213 1.92153609 0.92088604 +S 4.45498584 1.69528842 2.55499215 0.60255277 0.06762177 -3.10378170 +S 0.55687320 2.73309696 4.57573805 2.34089804 -1.54129875 0.60908914 +S 1.11374648 4.31365176 1.73894456 -0.37720525 -0.36251223 0.59816271 +S 5.56873224 2.55131378 0.89565582 -2.80166960 0.00306199 1.18950307 +S 4.45498584 0.54274628 5.15084607 -0.26793948 -1.15472126 1.73730421 +S 6.12560552 -0.47829984 4.32117782 -1.18177986 1.87275219 -4.55558014 +S 2.78436616 2.14006350 4.68258728 0.32499981 3.63795328 -1.84435630 +Li 3.89811256 3.57235996 -0.62959021 0.86200404 -1.44662905 -2.37972045 +Li 5.56873224 -0.90631257 1.61847476 -0.98385870 1.79927504 2.50041890 +Li 0.00000000 5.76271055 4.09385877 -1.67377019 -4.59088039 -3.43244886 +Li 0.00000000 0.00000000 0.00000000 89.82231140 -20.37067223 -107.99998474 +16 +Lattice="6.68247872 -1.77910033 -1.44563787 0.0 6.91525269 -1.44563787 0.0 0.0 7.06474265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.302001953125 pbc="T T T" +Sc 1.94097165 5.60998015 0.00625533 -2.94313216 3.78839684 -2.87521195 +Sc 6.12560552 -1.63084198 -0.73643952 -80.78584290 19.38699341 112.68927765 +Sc 3.34123936 3.72061832 1.84579381 1.25798893 -1.21275187 2.83117557 +Sc 1.67061968 0.70776706 5.87366500 1.48369336 -1.79811978 3.11523533 +S 3.89811256 -1.03780852 -0.25456022 -5.67924213 1.92153609 0.92088604 +S 4.45498584 1.69528842 2.55499215 0.60255277 0.06762177 -3.10378170 +S 0.55687320 2.73309696 4.57573805 2.34089804 -1.54129875 0.60908914 +S 1.11374648 4.31365176 1.73894456 -0.37720525 -0.36251223 0.59816271 +S 5.56873224 2.55131378 0.89565582 -2.80166960 0.00306199 1.18950307 +S 4.45498584 0.54274628 5.15084607 -0.26793948 -1.15472126 1.73730421 +S 6.12560552 -0.47829984 4.32117782 -1.18177986 1.87275219 -4.55558014 +S 2.78436616 2.14006350 4.68258728 0.32499981 3.63795328 -1.84435630 +Li 3.89811256 3.57235996 -0.62959021 0.86200404 -1.44662905 -2.37972045 +Li 5.56873224 -0.90631257 1.61847476 -0.98385870 1.79927504 2.50041890 +Li 0.00000000 5.76271055 4.09385877 -1.67377019 -4.59088039 -3.43244886 +Li 0.00000000 0.00000000 0.00000000 89.82231140 -20.37067223 -107.99998474 12 -Lattice="4.66050697 -2e-07 -2e-07 0.0 4.66050697 -2e-07 0.0 0.0 7.25557495" Properties=species:S:1:pos:R:3:forces:R:3 energy=71.43999917 stress="-1.4205516027337604 0.2543826767653705 0.020912122224870756 0.2543826767653705 -1.9097603225742938 0.37767839479386317 0.020912122224870756 0.37767839479386317 -1.601553471232627" free_energy=71.38869963 pbc="T T T" -Li 1.96325063 2.02514781 5.27668825 6.87004347 -6.82125689 9.40417896 -Li 4.20895292 3.52743129 3.37811120 5.88803880 -2.43716656 -2.91234233 -Li 2.27853985 1.53747510 2.88824970 -3.62743685 -7.15144881 -4.45612312 -S 1.86420279 4.19445633 4.35334522 8.55238771 28.04579926 30.35683549 -S 4.19445627 1.39815228 4.35334524 -17.63597387 27.03634311 55.29803160 -S 0.46605070 0.46605072 2.90223001 26.30683883 -8.91749850 -44.96177899 -S 1.39815209 3.26235496 2.90223022 -33.96782332 -1.90649376 -45.71543861 -S 2.79630418 4.19445639 2.90223026 11.37446838 46.67499697 -32.76337518 -S 0.93210139 2.79630424 4.35334510 -20.32739562 -13.66875852 19.61219615 -Sc 2.79630418 2.79630430 3.62778774 38.50072588 -49.89875857 22.54697104 -Sc 4.19445627 1.86420298 2.90223023 -16.61318588 34.61838728 -49.97526552 -Sc 0.00000000 0.00000000 4.35334497 -5.32068753 -45.57414501 43.56611050 +Lattice="4.24912139 -1.9e-07 -1.9e-07 0.0 4.61957032 -2e-07 0.0 0.0 7.00495604" Properties=species:S:1:pos:R:3:forces:R:3 energy=40.956573486328125 pbc="T T T" +Li 1.86629510 1.69428877 3.72501789 3.66437697 -2.00573373 4.46060181 +Li 4.13324258 3.72249370 3.41217784 2.38326335 3.57666540 -0.29151952 +Li 1.88311206 4.28825789 2.66756846 1.63650262 1.78644371 -0.58330202 +S 3.82420925 1.38587125 2.80198268 -45.26402283 6.62633276 -5.86757374 +S 2.54947283 3.69565637 4.20297391 35.17694092 -5.10318899 1.54811859 +S 0.42491214 0.92391409 4.20297371 -0.02127552 -7.91642141 20.51171875 +S 3.82420925 2.30978531 4.20297391 -1.20100737 5.85974216 9.29540157 +S 2.97438497 2.77174234 2.80198265 -0.84871531 5.85238981 -7.17541361 +S 1.27473642 2.77174223 2.80198259 -6.95679283 -4.43396759 -20.25794411 +Sc 2.97438497 0.46195718 4.20297375 5.12700701 24.08749580 -0.28501922 +Sc 0.84982428 0.92391412 2.80198248 51.97221756 -18.41691017 -17.46871567 +Sc 1.27473642 3.23369926 4.20297385 -45.66850662 -9.91284466 16.11365128 12 -Lattice="4.66050697 -2e-07 -2e-07 0.0 4.66050697 -2e-07 0.0 0.0 7.25557495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.88754946 stress="-0.16515735316863764 -0.012489848959353882 0.0088574205089287 -0.012489848959353882 -0.24014860475112984 -0.03829808862730848 0.0088574205089287 -0.03829808862730848 -0.18227245369126785" free_energy=-67.89871016 pbc="T T T" -Li 1.43518653 3.29328847 7.28395159 0.00102688 -0.00592158 -0.00009925 -Li -0.06138810 4.01510161 3.77458681 -0.00261213 0.00513153 -0.00418908 -Li 1.99975787 0.02415402 2.01015586 0.00135972 -0.00210155 -0.00101309 -S 2.25401509 -0.25171091 4.29070758 -0.00268556 -0.00166576 0.00142477 -S 3.62487726 2.67967009 6.65818887 0.00035563 0.00280664 0.00074206 -S 1.38999448 0.90723953 -0.36356745 -0.00096352 -0.00380298 0.00206733 -S 2.09790647 2.30504588 2.20154912 0.00634808 -0.00236500 0.00079107 -S 4.25404859 4.34989500 1.59340922 -0.00282477 0.00351720 -0.00374572 -S -0.21159503 1.66981790 4.11237326 -0.00032013 0.00313511 0.00040360 -Sc 2.07668150 2.13840969 4.70982896 -0.00248351 0.00092376 -0.00124886 -Sc 4.47753206 1.96892423 1.66422546 0.00256046 0.00051629 0.00385657 -Sc 3.75575460 0.30199398 6.25772905 0.00023887 -0.00017365 0.00101061 +Lattice="4.24912139 -1.9e-07 -1.9e-07 0.0 4.61957032 -2e-07 0.0 0.0 7.00495604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.49087905883789 pbc="T T T" +Li 1.65800122 2.04640292 3.21031095 -0.02064141 -0.09459087 0.89090914 +Li 4.16297109 4.30615765 3.17856806 0.22792594 0.21053949 1.13896394 +Li 2.01031308 4.32008986 3.06027490 -0.25614598 0.13421565 0.93121326 +S 3.05780151 1.09843825 1.83475506 -0.10279778 -0.07941893 0.50221086 +S 2.98879268 3.01149485 5.44759896 2.69988298 -4.78488255 -0.01597005 +S 0.93661607 0.39654050 5.54182339 -2.43186998 4.64564228 -0.47253025 +S 4.11742837 1.72394377 5.43682506 1.31056488 -0.36345229 0.11660212 +S 3.12069348 3.35273760 1.46571300 0.43080533 -0.47194457 -1.37272310 +S 0.97455345 3.37551518 1.37132006 0.04200360 -0.07046372 -0.72556198 +Sc 2.88590072 0.32813026 5.39878855 0.06286168 3.01162815 -0.55321407 +Sc 0.88768896 1.08998226 0.70664230 -0.59662265 0.45749369 0.26793110 +Sc 1.05275964 3.13388953 5.37494336 -1.36596584 -2.59476376 -0.70783037 12 -Lattice="5.04912032 -0.09367453 -0.32313453 -0.11324781 5.04806698 0.33359072 -0.54735057 0.52778982 8.13878008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.10174751 stress="-1.7940094510708767e-06 2.8312733696831636e-07 -2.911414346859505e-07 2.8312733696831636e-07 -4.192633891166065e-06 -1.7378982840291863e-06 -2.911414346859505e-07 -1.7378982840291863e-06 -5.30259890807664e-06" free_energy=-73.10237478 pbc="T T T" -Li 1.58063853 2.98003537 -0.15700140 0.00003944 -0.00074307 0.00005493 -Li 4.63922102 4.85783232 4.43016646 0.00005440 0.00047253 0.00038141 -Li 1.90491944 0.12805915 1.96753759 -0.00032513 -0.00002409 -0.00014614 -S 2.20374142 4.91440673 5.01553425 -0.00005350 -0.00005306 -0.00032908 -S 3.57148416 3.25626921 7.60076193 0.00005494 -0.00002558 0.00011695 -S 1.09983045 1.07316050 7.39244689 0.00006035 0.00014661 0.00000839 -S 1.79390271 2.61978592 2.31700352 -0.00003597 -0.00011049 -0.00053511 -S 4.28440296 5.07524087 1.95642912 -0.00029256 0.00006595 0.00060425 -S 4.49145742 2.34639418 4.48285651 0.00014672 -0.00001026 -0.00008621 -Sc 1.92310140 2.39597326 4.84851773 -0.00004465 -0.00000911 -0.00089000 -Sc 4.31052871 2.54275402 1.97242186 0.00022844 0.00036173 0.00014316 -Sc 3.63112756 0.68886593 7.22991508 0.00016752 -0.00007114 0.00067745 -16 -Lattice="10.00802636 -5.77813749 -5.1e-07 0.0 11.55627382 -5.1e-07 0.0 0.0 3.32519362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.77547107 stress="0.027838474760497518 -0.0018778510127664448 -0.0014391119680979433 -0.0018778510127664448 0.008285566714468439 0.0008819004856621111 -0.0014391119680979433 0.0008819004856621111 1.857740876604358e-05" free_energy=-64.96214294 pbc="T T T" -Sc 5.75167180 5.13071656 0.16319934 0.72594214 0.85786152 -0.52539596 -Sc 4.17001102 3.37057960 1.66259634 0.15420865 -1.00590881 0.49646592 -Sc 7.50601977 -4.33360312 1.38549697 1.83481022 0.40089754 -0.00539838 -Sc 2.50200659 1.44453408 0.27709920 -1.21745365 -1.09626677 0.07978263 -S 2.50200659 7.22267099 1.93969576 -0.96148144 -0.46858576 -0.00466559 -S 1.66800443 8.66720521 0.27709895 1.17588656 0.82105027 -0.21288064 -S 0.83400216 -0.48151144 0.27709941 0.67490911 1.12315671 -0.12061683 -S 9.17402420 3.37057931 1.66259596 0.24213940 -1.39971537 0.29704106 -S 0.00000000 6.74115969 1.66259651 0.03805604 0.79626850 0.08964085 -S 7.50601977 1.44453379 3.04809353 -0.47449185 -0.31104313 -0.51711922 -S 7.50601977 -0.48151188 2.21679521 -0.84574772 0.75400346 0.32312347 -S 9.17402420 -2.40755760 1.66259621 -0.10220569 -1.42998693 0.08558058 -Li 3.33600875 -0.96302303 -0.00000021 -1.20215435 -1.39674631 -0.01781214 -Li 5.83801534 -2.40755740 2.77099433 -0.01721395 0.14919022 0.24831970 -Li 1.66800443 3.85209120 -0.00000030 -1.31086340 1.34071580 -0.19986970 -Li 5.00401318 -0.00000029 1.66259643 1.28565992 0.86510908 -0.01619577 -16 -Lattice="10.00802636 -5.77813749 -5.1e-07 0.0 11.55627382 -5.1e-07 0.0 0.0 3.32519362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.77547107 stress="0.027838474760497518 -0.0018778510127664448 -0.0014391119680979433 -0.0018778510127664448 0.008285566714468439 0.0008819004856621111 -0.0014391119680979433 0.0008819004856621111 1.857740876604358e-05" free_energy=-64.96214294 pbc="T T T" -Sc 5.75167180 5.13071656 0.16319934 0.72594214 0.85786152 -0.52539596 -Sc 4.17001102 3.37057960 1.66259634 0.15420865 -1.00590881 0.49646592 -Sc 7.50601977 -4.33360312 1.38549697 1.83481022 0.40089754 -0.00539838 -Sc 2.50200659 1.44453408 0.27709920 -1.21745365 -1.09626677 0.07978263 -S 2.50200659 7.22267099 1.93969576 -0.96148144 -0.46858576 -0.00466559 -S 1.66800443 8.66720521 0.27709895 1.17588656 0.82105027 -0.21288064 -S 0.83400216 -0.48151144 0.27709941 0.67490911 1.12315671 -0.12061683 -S 9.17402420 3.37057931 1.66259596 0.24213940 -1.39971537 0.29704106 -S 0.00000000 6.74115969 1.66259651 0.03805604 0.79626850 0.08964085 -S 7.50601977 1.44453379 3.04809353 -0.47449185 -0.31104313 -0.51711922 -S 7.50601977 -0.48151188 2.21679521 -0.84574772 0.75400346 0.32312347 -S 9.17402420 -2.40755760 1.66259621 -0.10220569 -1.42998693 0.08558058 -Li 3.33600875 -0.96302303 -0.00000021 -1.20215435 -1.39674631 -0.01781214 -Li 5.83801534 -2.40755740 2.77099433 -0.01721395 0.14919022 0.24831970 -Li 1.66800443 3.85209120 -0.00000030 -1.31086340 1.34071580 -0.19986970 -Li 5.00401318 -0.00000029 1.66259643 1.28565992 0.86510908 -0.01619577 -16 -Lattice="11.06176407 -6.34871117 -0.26608968 -0.22527091 12.35704219 0.15609282 -0.04837544 0.04046996 3.34770667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.05124588 stress="0.00105259553666307 -0.0007822319360609659 0.0006502853408756969 -0.0007822319360609659 -0.00015532980994051464 -0.00022269554140781533 0.0006502853408756969 -0.00022269554140781533 0.00157394335759365" free_energy=-65.46224762 pbc="T T T" -Sc 6.25565574 5.47163850 -0.03964052 -0.05366845 0.00289727 -0.04574971 -Sc 4.70842471 3.27654403 1.76736599 0.07579127 0.03952296 0.04898016 -Sc 7.51129236 -4.28489151 1.31042424 0.47928652 -0.12514408 0.04288322 -Sc 3.14767209 1.15322160 0.19234240 -0.22475708 0.14407430 0.01939063 -S 2.09165125 7.75490090 2.13757591 0.18697211 -0.07816351 -0.02299939 -S 1.73056156 9.36955770 0.42635185 0.05064161 -0.05651422 -0.09780830 -S 1.61327845 -0.61011352 0.15223584 -0.15293508 0.24408968 -0.00324397 -S 10.13269283 3.37742456 1.94251577 -0.16221284 0.04343039 -0.04222386 -S -0.31078162 7.35246230 1.60829086 0.17173405 -0.19799768 0.10363103 -S 9.07746459 1.40463544 2.44423296 -0.33430148 -0.02639681 0.13038711 -S 7.98589021 -0.32891855 1.87868499 -0.00479189 -0.05072468 -0.04474831 -S 9.21337124 -2.75015921 1.33214666 0.19739374 -0.23628077 0.05129895 -Li 3.65571906 -1.54619615 0.02695702 -0.18444933 -0.03033823 0.05076996 -Li 5.64187723 -2.61440593 2.85856089 0.26890974 0.02105914 -0.09903773 -Li 1.94492390 3.96879697 0.08524903 -0.21045407 0.32566487 -0.03554335 -Li 5.82308913 0.25611025 1.69967297 -0.10315881 -0.01917863 -0.05598642 -4 -Lattice="2.79928982 -1.61617095 -1.4e-07 0.0 3.23234157 -1.4e-07 0.0 0.0 5.70981703" Properties=species:S:1:pos:R:3:forces:R:3 energy=18.03513356 stress="-2.177036979829584 -0.1812860575227787 0.5864843263040579 -0.1812860575227787 -1.2344192325827752 -0.1808278608542782 0.5864843263040579 -0.1808278608542782 -1.1500756989325807" free_energy=18.01851746 pbc="T T T" -Li 0.96478543 1.30037978 3.20793781 2.93839080 -0.69097749 6.45742041 -S 0.83556576 -0.29408406 2.49536951 9.98157974 13.34123447 -24.97009203 -S 2.34666411 -0.39114826 2.17500327 16.28428258 -17.27383857 -30.60381878 -Sc 2.51936084 0.80808553 3.42589062 -29.20425311 4.62358159 49.11649040 -4 -Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.29373638 stress="-0.6689982636713306 0.009382847773982449 0.018885591861209115 0.009382847773982449 -0.705410252557344 -0.02378219264675966 0.018885591861209115 -0.02378219264675966 -0.20901232691361465" free_energy=-12.32205878 pbc="T T T" -Li 0.57701482 3.14209771 0.83641511 -1.13815236 -0.90568390 -2.29887524 -S 1.76113141 2.34986128 2.12748981 1.13152804 5.65704053 -0.40153420 -S 3.47840728 1.75155446 2.23410667 -0.88689935 -4.82661045 2.52625245 -Sc 0.73660111 0.51203417 2.08205133 0.89352367 0.07525382 0.17415699 -4 -Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.6208933 stress="-0.5426417596805817 0.2314866479294965 0.05944986089139168 0.2314866479294965 -0.613696744313397 -0.06263790925240793 0.05944986089139168 -0.06263790925240793 -0.12405960090764047" free_energy=-14.65931467 pbc="T T T" -Li 0.71817120 2.57835139 0.54903828 -0.00103817 0.00027596 0.00613149 -S 1.78272111 2.72790230 2.42869489 -0.00268056 0.00238673 -0.00536437 -S 3.33492063 1.75950259 2.21229965 0.00382480 -0.00122230 -0.00147356 -Sc 0.71734164 0.68979139 2.09003011 -0.00010607 -0.00144039 0.00070643 -4 -Lattice="3.68300553 -0.67090118 -0.33118125 0.0 3.77853931 0.79312249 0.0 0.0 3.87300565" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.6208933 stress="-0.5426417596805817 0.2314866479294965 0.05944986089139168 0.2314866479294965 -0.613696744313397 -0.06263790925240793 0.05944986089139168 -0.06263790925240793 -0.12405960090764047" free_energy=-14.65931467 pbc="T T T" -Li 0.71817120 2.57835139 0.54903828 -0.00103817 0.00027596 0.00613149 -S 1.78272111 2.72790230 2.42869489 -0.00268056 0.00238673 -0.00536437 -S 3.33492063 1.75950259 2.21229965 0.00382480 -0.00122230 -0.00147356 -Sc 0.71734164 0.68979139 2.09003011 -0.00010607 -0.00144039 0.00070643 -4 -Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.63571217 stress="-0.6045878686622763 -0.07371147621729172 -0.006938069502255965 -0.07371147621729172 -0.6156580214592532 0.005820271091799969 -0.006938069502255965 0.005820271091799969 -0.12825663955038533" free_energy=-12.65768096 pbc="T T T" -Li 1.77545666 0.61106910 2.03445604 0.32777296 -3.02594522 2.70846150 -S 1.06888876 3.18657156 1.22786321 7.81559371 -2.76983959 -1.54892010 -S 0.08232432 1.26332010 1.44315853 2.34703101 11.27020343 0.21981371 -Sc 3.05128231 1.76165890 1.30482287 -10.49039768 -5.47441861 -1.37935510 -4 -Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.25488417 stress="-0.17944802320011485 0.0037016571912269415 0.00013397036082877286 0.0037016571912269415 -0.05542425160695492 -2.7440233136124414e-05 0.00013397036082877286 -2.7440233136124414e-05 -0.23555937675682256" free_energy=-20.28027677 pbc="T T T" -Li 1.58892506 0.23024069 2.31710001 0.00425520 -0.00224541 0.00366336 -S 1.44737115 3.45908215 0.68622718 -0.00274418 0.00110599 0.00310190 -S -0.04596749 1.52221275 2.31946292 0.00079819 -0.00028097 -0.00407220 -Sc 2.98762329 1.61108409 0.68751057 -0.00230921 0.00142039 -0.00269306 -4 -Lattice="3.81410289 -2.20207363 -1.9e-07 0.0 4.40414681 -1.9e-07 0.0 0.0 3.2620568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.25488417 stress="-0.17944802320011485 0.0037016571912269415 0.00013397036082877286 0.0037016571912269415 -0.05542425160695492 -2.7440233136124414e-05 0.00013397036082877286 -2.7440233136124414e-05 -0.23555937675682256" free_energy=-20.28027677 pbc="T T T" -Li 1.58892506 0.23024069 2.31710001 0.00425520 -0.00224541 0.00366336 -S 1.44737115 3.45908215 0.68622718 -0.00274418 0.00110599 0.00310190 -S -0.04596749 1.52221275 2.31946292 0.00079819 -0.00028097 -0.00407220 -Sc 2.98762329 1.61108409 0.68751057 -0.00230921 0.00142039 -0.00269306 +Lattice="5.51030744 -0.35896487 -0.04975484 -0.32756703 5.97116706 0.30732113 -0.05385872 0.31402388 8.77946911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.70624923706055 pbc="T T T" +Li 2.75945174 2.72117621 3.60027972 -0.00388288 -0.02469538 0.00042522 +Li 4.84653230 5.19842714 3.82070003 0.02381884 0.22856727 0.26403660 +Li 2.22246341 5.52602632 3.58746397 0.07405418 0.01101254 -0.13120714 +S 3.72013081 1.24014762 2.07466646 -0.14722860 -0.49014705 -0.26913854 +S 3.37977945 4.28202392 7.59053502 0.22166845 0.30114529 0.05215083 +S 1.67725079 0.72609178 7.98461120 0.17500067 -0.32383084 -0.34661251 +S 5.07312824 2.09659083 6.99914421 -0.04357824 -0.46782061 -0.13444072 +S 3.61993009 4.24469297 2.15330539 0.68311447 0.16776113 0.05192764 +S 0.68990881 4.30429643 2.29972667 -0.40804130 -0.16883343 -0.15009773 +Sc 3.43162557 0.48927292 6.44736566 0.27841616 0.77511698 -0.25176519 +Sc 0.97912858 1.35687998 1.19817950 -0.23313409 0.34780169 0.93420774 +Sc 1.39984805 3.77457843 6.46688894 -0.62020767 -0.35607731 -0.01948623 +4 +Lattice="6.29527732 -2.18473985 -2.31483202 0.0 2.68166366 1.44350856 0.0 0.0 4.18702966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04836654663086 pbc="T T T" +Sc 0.51356079 0.01399086 0.03391969 -0.60932565 0.11132473 -0.91796309 +Li 2.52604505 0.37687928 2.59150166 0.84309876 -0.05625568 -0.52432978 +S 4.20323171 -1.02677077 1.77521541 -0.42776763 -0.52496910 0.54266351 +S 0.00000000 0.00000000 2.09351483 0.19399484 0.46990001 0.89962786 +4 +Lattice="6.29527732 -2.18473985 -2.31483202 0.0 2.68166366 1.44350856 0.0 0.0 4.18702966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.418109893798828 pbc="T T T" +Sc 0.79029331 0.52369029 0.25221089 0.14137849 0.22760034 0.29513243 +Li 3.76381669 0.26388183 1.60514275 -0.07642571 0.01751611 0.00954144 +S 2.99390446 0.85203125 3.71032830 0.07660012 0.04634428 -0.18552855 +S 5.99010028 -1.77858017 0.05514619 -0.14155293 -0.29146081 -0.11914530 +4 +Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.157878875732422 pbc="T T T" +Sc 3.65964232 0.07583102 1.95374031 12.59116650 -5.38702726 -4.81471252 +Li 2.72852253 3.11411718 2.58529883 -1.11616218 0.39066887 1.78447866 +S 2.20547677 1.12415424 2.40862897 -12.32191372 5.87459993 4.66670084 +S 0.00000000 3.37574388 1.69695195 0.84690827 -0.87824190 -1.63646543 +4 +Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.908994674682617 pbc="T T T" +Sc 3.77402824 0.40459790 1.57570759 -0.15519342 0.10136043 -0.07231416 +Li 2.55949749 2.89056937 2.66992110 0.00862341 0.00336940 -0.02858247 +S 2.04985571 0.83268309 3.41941817 -0.20081776 0.05122679 0.25342312 +S 0.21026014 3.56199593 0.97957322 0.34738797 -0.15595654 -0.15252665 +4 +Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.908994674682617 pbc="T T T" +Sc 3.77402824 0.40459790 1.57570759 -0.15519342 0.10136043 -0.07231416 +Li 2.55949749 2.89056937 2.66992110 0.00862341 0.00336940 -0.02858247 +S 2.04985571 0.83268309 3.41941817 -0.20081776 0.05122679 0.25342312 +S 0.21026014 3.56199593 0.97957322 0.34738797 -0.15595654 -0.15252665 +4 +Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.842079162597656 pbc="T T T" +Sc 3.02005306 2.94739280 2.46108528 -1.51330459 -0.14401078 -3.28354144 +Li 1.47713157 0.66826044 2.26066824 -3.32090402 0.58157575 0.14324531 +S 0.79947766 2.78143407 2.77056825 1.70336485 -0.41762528 6.32790804 +S 3.39089332 0.84016786 1.93633420 3.13084316 -0.01993998 -3.18761325 +4 +Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.8253231048584 pbc="T T T" +Sc 3.21874494 2.86019565 2.46249665 0.32132241 -0.00451081 -0.39392659 +Li 1.16651059 0.75867750 2.28870699 -0.11992522 0.00148061 0.05401872 +S 0.96940083 2.85854298 3.26159089 -0.12724638 0.00647647 0.61513942 +S 3.33289925 0.75983905 1.41586149 -0.07415070 -0.00344628 -0.27523163 +4 +Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.8253231048584 pbc="T T T" +Sc 3.21874494 2.86019565 2.46249665 0.32132241 -0.00451081 -0.39392659 +Li 1.16651059 0.75867750 2.28870699 -0.11992522 0.00148061 0.05401872 +S 0.96940083 2.85854298 3.26159089 -0.12724638 0.00647647 0.61513942 +S 3.33289925 0.75983905 1.41586149 -0.07415070 -0.00344628 -0.27523163 +4 +Lattice="3.04796888 -0.95578679 -0.77093895 0.0 4.92195128 2.73240467 0.0 0.0 5.70459993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.582447052001953 pbc="T T T" +Sc 2.27561061 0.09143836 5.28418522 -0.25250691 -0.33108324 0.08664965 +Li 0.30479689 3.29484702 4.13499690 0.36180273 -0.92134905 -0.63203669 +S 0.60959378 2.89823058 1.65701034 0.36309877 0.54290575 0.10407909 +S 2.59077355 4.01168712 4.42797114 -0.47239435 0.70952672 0.44130787 +4 +Lattice="3.04796888 -0.95578679 -0.77093895 0.0 4.92195128 2.73240467 0.0 0.0 5.70459993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.397180557250977 pbc="T T T" +Sc 2.58323178 0.37144450 4.70347582 -0.00139496 0.00336844 0.00644250 +Li 1.06531996 3.30645609 3.60151086 -0.00161870 -0.00277155 -0.00073556 +S 1.95070127 2.19148018 1.67027751 -0.22790563 0.03663516 -0.61218190 +S 0.18152182 4.42682226 5.52889938 0.23091942 -0.03723218 0.60647565 +4 +Lattice="2.70328561 -0.71969876 -0.76539605 0.62974572 4.62989531 3.42851575 0.19399213 0.52364294 5.7281217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5670223236084 pbc="T T T" +Sc 2.60639345 0.93212473 4.89275497 0.00075054 -0.00082198 0.00111496 +Li 1.47281679 3.34492137 4.12540390 -0.00025117 0.00326989 -0.00234538 +S 2.23542401 2.24052032 2.35427030 0.36349183 0.46637338 0.88803327 +S 0.71007331 4.44822340 5.89705373 -0.36399078 -0.46882129 -0.88680249 +4 +Lattice="4.03870588 -1.8e-07 -1.8e-07 0.0 4.03870588 -1.8e-07 0.0 0.0 4.03870588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.177478790283203 pbc="T T T" +Sc 1.71231582 3.69179510 3.13856384 4.08217144 1.10896623 4.64415932 +Li 2.19429033 2.17459193 1.57655218 2.23758125 -1.21542001 -2.15555048 +S 3.93543835 3.74317966 2.12601151 -6.61187649 0.81827688 -4.06317806 +S 0.40387059 1.61548237 2.42322360 0.29212546 -0.71182179 1.57456803 +4 +Lattice="4.03870588 -1.8e-07 -1.8e-07 0.0 4.03870588 -1.8e-07 0.0 0.0 4.03870588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.553817749023438 pbc="T T T" +Sc 2.06312282 4.32099917 3.47079251 -0.00009212 -0.00087282 -0.16506717 +Li 2.05977396 2.30146651 1.47309916 0.01857795 -0.00016311 -0.47673917 +S 4.08107501 3.30921089 2.16008184 0.00030460 0.29576552 0.31335190 +S 0.04194325 1.29337250 2.16037766 -0.01879029 -0.29472920 0.32845432 +4 +Lattice="3.32356714 0.00670498 0.00036803 0.00592679 6.00837524 -0.00380748 0.00028623 0.00227231 3.35263548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.270248413085938 pbc="T T T" +Sc 1.69715026 0.42513835 3.18756686 -0.00007489 0.00032236 0.00536047 +Li 1.69993804 3.42863132 1.47514442 -0.00018470 -0.00115144 -0.01506476 +S 0.03231708 5.05691557 1.50959863 0.00291294 -0.35371661 0.00505432 +S 0.04403048 1.79262177 1.51187969 -0.00265345 0.35454610 0.00465000 +4 +Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.652351379394531 pbc="T T T" +Sc 2.06020593 0.75913329 2.18309709 -10.88978386 -2.25636411 4.24391365 +Li 0.72586959 2.67593896 2.21026994 -1.20526659 1.76600897 0.30891344 +S 3.79945857 1.47454392 1.96564569 13.43828583 0.89154959 -0.46733081 +S 2.85262936 3.23013937 1.64904039 -1.34323680 -0.40119454 -4.08549547 +4 +Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.884695053100586 pbc="T T T" +Sc 2.25428383 1.06930984 3.14277431 -0.11600754 0.32813615 -0.01481048 +Li 0.12447530 2.77930256 2.37214685 0.15154332 -0.06566417 -0.22767659 +S 4.53884470 1.29293214 2.08258055 -0.04516650 -0.07626325 -0.32863593 +S 2.52055958 2.99821104 0.41055139 0.00963064 -0.18620878 0.57112288 +4 +Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.884695053100586 pbc="T T T" +Sc 2.25428383 1.06930984 3.14277431 -0.11600754 0.32813615 -0.01481048 +Li 0.12447530 2.77930256 2.37214685 0.15154332 -0.06566417 -0.22767659 +S 4.53884470 1.29293214 2.08258055 -0.04516650 -0.07626325 -0.32863593 +S 2.52055958 2.99821104 0.41055139 0.00963064 -0.18620878 0.57112288 +4 +Lattice="3.58496077 -1.6e-07 -1.6e-07 0.0 3.58496077 -1.6e-07 0.0 0.0 3.58496077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.805608749389648 pbc="T T T" +Li 1.33948485 3.41302370 2.84439725 -0.61712247 -5.04134703 4.83073902 +S 2.73964337 2.50709663 1.44659489 1.85303998 4.83518314 -1.89678454 +S 0.41609991 1.11747151 1.88489078 -2.03915334 2.91486907 3.47236037 +Sc 2.15097646 0.71699224 1.43398443 0.80323660 -2.70870543 -6.40631580 +4 +Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.935958862304688 pbc="T T T" +Li 0.07521101 1.72368202 3.24392738 -3.09731627 0.75045758 2.12158513 +S 1.72835164 1.37425373 2.24279836 3.03575611 0.86395139 -5.31411791 +S 1.01735789 3.27790201 2.32717156 -4.91959572 0.26947832 3.75737929 +Sc 3.20264138 3.14023348 2.12501544 4.98115635 -1.88388705 -0.56484818 +4 +Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.54958152770996 pbc="T T T" +Li -0.85326789 1.17697851 2.98323375 -0.01057478 -0.05184645 -0.05683053 +S 2.05534926 1.45216515 1.72455286 0.18459055 0.09050001 -0.33770150 +S 1.06112469 3.55212802 3.33189358 -0.14599842 -0.23214275 0.22598046 +Sc 3.76035590 3.33479957 1.89923261 -0.02801748 0.19348891 0.16855153 +4 +Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.54958152770996 pbc="T T T" +Li -0.85326789 1.17697851 2.98323375 -0.01057478 -0.05184645 -0.05683053 +S 2.05534926 1.45216515 1.72455286 0.18459055 0.09050001 -0.33770150 +S 1.06112469 3.55212802 3.33189358 -0.14599842 -0.23214275 0.22598046 +Sc 3.76035590 3.33479957 1.89923261 -0.02801748 0.19348891 0.16855153 +4 +Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20624351501465 pbc="T T T" +Li 2.33697891 0.72667011 4.19684518 -0.69073522 -0.78747517 0.92294908 +S 0.67331785 2.84548128 1.63924136 0.36441725 1.42656398 1.02685487 +S 3.11384292 2.29216836 1.56647467 -0.21489309 -1.20388103 -1.26665151 +Sc 0.73375561 0.55448152 2.34701137 0.54121101 0.56479222 -0.68315250 +4 +Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.350954055786133 pbc="T T T" +Li 2.04602903 0.92640999 4.16303266 0.15096022 0.04766052 0.31613937 +S 0.92771224 2.86398519 1.71780964 -0.42199025 0.21932778 -0.03863845 +S 3.14147898 2.07990974 1.56125525 0.06888032 -0.45563906 -0.55751669 +Sc 0.74267507 0.54849632 2.30747502 0.20215003 0.18865050 0.28001606 +4 +Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.350954055786133 pbc="T T T" +Li 2.04602903 0.92640999 4.16303266 0.15096022 0.04766052 0.31613937 +S 0.92771224 2.86398519 1.71780964 -0.42199025 0.21932778 -0.03863845 +S 3.14147898 2.07990974 1.56125525 0.06888032 -0.45563906 -0.55751669 +Sc 0.74267507 0.54849632 2.30747502 0.20215003 0.18865050 0.28001606 +16 +Lattice="7.09160344 -2.7e-07 0.9349411 0.0 6.0688545 -2.7e-07 0.0 0.0 8.579709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.13455200195312 pbc="T T T" +Sc 4.41295029 5.76572749 4.74167182 1.29846239 -1.01047528 0.98463947 +Sc 2.95483479 3.54016499 6.10936467 -0.59983766 2.18837118 -0.27315560 +Sc 3.54580172 -0.00000014 1.89742208 -2.09367037 1.07597458 -0.32702938 +Sc 5.90966951 1.51721340 2.92404476 1.74358082 0.27564663 -0.21484070 +S 5.90966951 -0.00000022 0.77911758 -1.90387726 0.03125463 0.39817238 +S 1.18193393 1.51721358 0.87079917 1.31737506 -1.14101195 0.95588082 +S 0.59096693 4.04590300 7.22766905 1.80776751 -1.09758019 -0.74920434 +S 1.18193393 2.02295143 6.59060518 -2.63974237 0.76757675 0.52060598 +S 0.59096693 3.54016508 2.93781457 -0.48658815 0.72341973 0.53876251 +S 5.31870258 3.54016490 6.42101170 -0.10048521 2.42022800 -0.53131747 +S 3.54580172 1.51721349 6.18727651 1.52357149 -5.91982031 -0.23965850 +S 1.18193393 1.51721358 3.01572642 0.62326145 -0.31609362 -0.34438527 +Li 4.13676865 4.55164072 8.41011538 1.01297843 -0.46782798 -0.68201518 +Li 6.50063651 0.50573761 6.57683535 -0.28757280 0.24549136 0.79889381 +Li 5.90966951 4.04590280 2.20906893 0.54064828 1.01973498 -0.46982467 +Li 1.77290086 5.56311658 5.23856525 -1.75587177 1.20511258 -0.36552390 +16 +Lattice="7.09160344 -2.7e-07 0.9349411 0.0 6.0688545 -2.7e-07 0.0 0.0 8.579709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.13455200195312 pbc="T T T" +Sc 4.41295029 5.76572749 4.74167182 1.29846239 -1.01047528 0.98463947 +Sc 2.95483479 3.54016499 6.10936467 -0.59983766 2.18837118 -0.27315560 +Sc 3.54580172 -0.00000014 1.89742208 -2.09367037 1.07597458 -0.32702938 +Sc 5.90966951 1.51721340 2.92404476 1.74358082 0.27564663 -0.21484070 +S 5.90966951 -0.00000022 0.77911758 -1.90387726 0.03125463 0.39817238 +S 1.18193393 1.51721358 0.87079917 1.31737506 -1.14101195 0.95588082 +S 0.59096693 4.04590300 7.22766905 1.80776751 -1.09758019 -0.74920434 +S 1.18193393 2.02295143 6.59060518 -2.63974237 0.76757675 0.52060598 +S 0.59096693 3.54016508 2.93781457 -0.48658815 0.72341973 0.53876251 +S 5.31870258 3.54016490 6.42101170 -0.10048521 2.42022800 -0.53131747 +S 3.54580172 1.51721349 6.18727651 1.52357149 -5.91982031 -0.23965850 +S 1.18193393 1.51721358 3.01572642 0.62326145 -0.31609362 -0.34438527 +Li 4.13676865 4.55164072 8.41011538 1.01297843 -0.46782798 -0.68201518 +Li 6.50063651 0.50573761 6.57683535 -0.28757280 0.24549136 0.79889381 +Li 5.90966951 4.04590280 2.20906893 0.54064828 1.01973498 -0.46982467 +Li 1.77290086 5.56311658 5.23856525 -1.75587177 1.20511258 -0.36552390 +4 +Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.730470657348633 pbc="T T T" +Li 2.21812091 2.04341229 5.06282403 2.15955520 6.15723562 -0.83732164 +S 0.31027765 2.93572684 1.94654159 1.94571996 3.51792431 0.84745944 +S 0.13644720 1.02642676 1.98620024 -11.75426865 0.32995582 -0.33151668 +Sc 1.89249100 0.40041572 1.91639195 7.64899349 -10.00511551 0.32137877 +4 +Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.11399269104004 pbc="T T T" +Li 2.19540247 2.09571792 5.32560069 0.37349814 0.07186799 -0.06847669 +S 0.75065822 3.38577214 1.95068190 -0.87611520 0.50106871 0.00747642 +S -0.56334238 0.94324188 1.82450098 0.24666111 -0.32333890 0.09727852 +Sc 2.17461845 -0.01875034 1.81117425 0.25595617 -0.24959841 -0.03627829 +4 +Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.11399269104004 pbc="T T T" +Li 2.19540247 2.09571792 5.32560069 0.37349814 0.07186799 -0.06847669 +S 0.75065822 3.38577214 1.95068190 -0.87611520 0.50106871 0.00747642 +S -0.56334238 0.94324188 1.82450098 0.24666111 -0.32333890 0.09727852 +Sc 2.17461845 -0.01875034 1.81117425 0.25595617 -0.24959841 -0.03627829 +4 +Lattice="3.63264105 -2.09730657 -1.8e-07 0.0 4.19461271 -1.8e-07 0.0 0.0 3.15029893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.377523422241211 pbc="T T T" +Li 1.51687571 2.37285073 1.18191848 -4.33235168 -0.77915543 -1.61516452 +S 2.98295773 1.43907497 1.77100623 -0.64103031 3.80058289 4.75396252 +S 0.90434130 0.19007637 1.67772391 2.08470154 2.33605576 1.15304720 +Sc 2.90611284 -0.41946111 1.26012000 2.88868237 -5.35748339 -4.29184580 +4 +Lattice="3.63264105 -2.09730657 -1.8e-07 0.0 4.19461271 -1.8e-07 0.0 0.0 3.15029893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.959972381591797 pbc="T T T" +Li 1.36327530 2.28828127 0.56104668 -0.22788869 0.14177983 0.02909546 +S 2.89928725 1.54971552 2.64114674 -0.57007170 0.19545513 0.58658338 +S 0.99546600 0.10692662 1.67721715 0.46571028 -0.16169807 -1.18211102 +Sc 3.05225904 -0.36238240 1.01135805 0.33224916 -0.17553741 0.56643242 +4 +Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.961318016052246 pbc="T T T" +Li 0.29339115 1.46608202 1.02527660 3.11015797 -1.22885406 -1.69664931 +S 0.86141824 3.60015120 2.07592030 -1.54808235 -2.05295801 1.93546414 +S 2.68224032 1.94684305 1.29770997 -3.21122217 9.09937477 -6.38953400 +Sc 2.62271448 0.21631800 2.05003966 1.64914715 -5.81756544 6.15071821 +4 +Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.49897003173828 pbc="T T T" +Li 0.68592118 1.26526460 0.75586726 0.02022004 -0.00470910 0.00154455 +S 0.66901917 3.43105107 2.46710573 -0.01222610 0.02090274 0.00459331 +S 2.55223008 2.36289681 0.75935439 0.00567259 -0.03243381 -0.00110759 +Sc 2.55259373 0.17018182 2.46661916 -0.01366648 0.01624039 -0.00503043 +4 +Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.49897003173828 pbc="T T T" +Li 0.68592118 1.26526460 0.75586726 0.02022004 -0.00470910 0.00154455 +S 0.66901917 3.43105107 2.46710573 -0.01222610 0.02090274 0.00459331 +S 2.55223008 2.36289681 0.75935439 0.00567259 -0.03243381 -0.00110759 +Sc 2.55259373 0.17018182 2.46661916 -0.01366648 0.01624039 -0.00503043 +4 +Lattice="4.03705904 -1.8e-07 -1.8e-07 0.0 4.03705904 -1.8e-07 0.0 0.0 4.24054988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.277080535888672 pbc="T T T" +Sc 1.74628516 2.68137158 1.06535082 3.67053437 -2.05014300 -5.84762621 +Li 0.10544330 1.04960717 2.07974787 0.53550708 2.36993790 -0.52212989 +S 2.43238265 0.10492552 2.63524050 -1.28948843 3.89933562 2.17089629 +S 0.40370590 3.22964725 2.54433006 -2.91655302 -4.21912956 4.19885969 +4 +Lattice="4.03705904 -1.8e-07 -1.8e-07 0.0 4.03705904 -1.8e-07 0.0 0.0 4.24054988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74794578552246 pbc="T T T" +Sc 0.64859871 2.83598118 0.97115336 -0.01817028 0.59894085 -0.45981067 +Li -1.32069230 2.04125887 1.67163071 0.17625916 -0.23361659 0.43448019 +S 3.31814594 -2.02415232 3.67227729 -0.05963850 -0.13567984 0.18051839 +S 2.04176469 4.21246379 2.00960797 -0.09845077 -0.22964479 -0.15518761 +4 +Lattice="5.17390629 0.60192965 -0.0033508 0.66787203 3.58031942 -0.00041777 0.12463409 -0.15420164 4.50545162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.92341423034668 pbc="T T T" +Sc 1.24189608 2.78036581 0.79846274 0.05465456 -0.13693950 0.24083564 +Li 3.86222039 2.19818973 2.29140649 0.30218980 0.01760421 0.01326954 +S 5.10383858 1.64426322 4.12325554 -0.29226601 0.00992313 -0.19111483 +S 2.38743293 0.64153267 1.62360364 -0.06457837 0.10941216 -0.06299042 +4 +Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.941264152526855 pbc="T T T" +Sc 1.02695586 0.25720694 4.93807100 -5.13179064 1.41751134 11.04387665 +Li 2.04145114 1.31165423 2.19595367 1.07967639 3.59554720 -3.79135060 +S 1.82783784 -0.03648064 3.30738354 5.24156380 -5.48195171 -5.16586208 +S 0.00000000 0.80920977 2.68011318 -1.18945098 0.46889365 -2.08666468 +4 +Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.95326042175293 pbc="T T T" +Sc 0.78814904 0.15411068 5.21654314 -0.18644047 -0.01567897 0.59906894 +Li 2.20022819 1.60667437 1.95052989 0.29611355 -0.22052400 -0.21113026 +S 1.71918990 -0.43861274 3.03768121 -0.22534840 -0.22123796 -0.28415680 +S 0.18867771 1.01941804 2.91676720 0.11567551 0.45744124 -0.10378173 +4 +Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.95326042175293 pbc="T T T" +Sc 0.78814904 0.15411068 5.21654314 -0.18644047 -0.01567897 0.59906894 +Li 2.20022819 1.60667437 1.95052989 0.29611355 -0.22052400 -0.21113026 +S 1.71918990 -0.43861274 3.03768121 -0.22534840 -0.22123796 -0.28415680 +S 0.18867771 1.01941804 2.91676720 0.11567551 0.45744124 -0.10378173 +4 +Lattice="4.84703853 -2.1e-07 -2.1e-07 0.0 3.05600602 -1.3e-07 0.0 0.0 4.46510033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.709239959716797 pbc="T T T" +Sc 2.80149836 0.12468431 3.19622241 6.15353727 -5.08474588 8.67414284 +Li 0.47654144 0.13982332 1.69420496 -1.37338769 -1.20948708 -1.79997945 +S 3.41327125 1.47164715 1.72926849 5.79029655 2.31861162 -7.04557133 +S 1.45411156 1.52800307 2.67906034 -10.57044697 3.97562194 0.17140724 +4 +Lattice="4.84703853 -2.1e-07 -2.1e-07 0.0 3.05600602 -1.3e-07 0.0 0.0 4.46510033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.109180450439453 pbc="T T T" +Sc 3.02180275 -0.08014114 3.44166224 0.66571277 0.49350452 -0.00718080 +Li 0.68349360 0.05094118 1.21301024 -0.07990915 0.02820557 -0.00641875 +S 3.44729770 1.66174899 1.20618287 -0.21787229 -0.13850248 0.00763781 +S 0.99282860 1.63160884 3.43790085 -0.36793143 -0.38320780 0.00596187 +4 +Lattice="4.52442171 -0.00497403 -8.46e-05 0.0014889 3.22827988 0.01966647 0.00029979 0.02843773 4.47531571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.34546661376953 pbc="T T T" +Sc 3.03195648 3.21866964 3.49048615 0.00206599 0.04144725 -0.05308842 +Li 0.76932730 0.07168032 1.22017294 -0.00074026 0.02251671 0.00589219 +S 3.03352239 1.71230045 1.20960685 0.00221445 -0.04001170 0.01314246 +S 0.77216411 1.72465948 3.44029500 -0.00354019 -0.02395231 0.03405371 +4 +Lattice="3.64617621 -1.6e-07 -1.6e-07 0.0 5.83085929 -2.5e-07 0.0 0.0 3.32692351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.834209442138672 pbc="T T T" +Sc 1.81480188 2.50753542 3.30070410 1.92949629 -2.11478138 -2.96191096 +Li 0.17703247 1.45272529 1.68864636 -0.55154485 -1.12356520 -0.30476555 +S 3.14554783 5.14200662 2.04369708 -0.62965608 0.05281502 0.60466462 +S 1.45847048 4.08160156 1.33076966 -0.74829519 3.18553114 2.66201258 +4 +Lattice="3.64617621 -1.6e-07 -1.6e-07 0.0 5.83085929 -2.5e-07 0.0 0.0 3.32692351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44891929626465 pbc="T T T" +Sc 1.64483435 2.67185301 2.92348611 0.00737447 0.71899772 -0.00073172 +Li -0.16966723 0.86981663 1.25840180 -0.00550242 -0.20269877 0.00011859 +S 3.47207166 5.30960918 2.92163864 -0.00735424 -0.50233388 0.00158399 +S 1.64861387 4.33259001 1.26029063 0.00548218 -0.01396477 -0.00097090 +4 +Lattice="3.90513769 0.00231335 -1.586e-05 0.00045345 4.2705178 -0.00202834 -9.025e-05 0.00225893 4.58702326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.676361083984375 pbc="T T T" +Sc 1.76514206 2.06727844 4.02832298 -0.00228207 0.44807947 0.00046309 +Li 3.71860591 -0.03544595 1.73674005 -0.00051909 0.03837653 -0.00149794 +S 3.71925376 4.82551271 4.02749373 0.00121722 -0.39576718 0.00088992 +S 1.76724259 2.81068962 1.73449574 0.00158393 -0.09068872 0.00014492 12 -Lattice="3.73231477 0.0 0.0 -1.86615738 3.23227953 -0.0 0.0 0.0 19.46728003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.49566312 stress="6.481058246134658e-06 -0.0 0.0 -0.0 6.481058246134658e-06 -0.0 0.0 -0.0 0.00030904258842122287" free_energy=-71.49566312 pbc="T T T" -Sc -0.00000186 2.15485410 3.24455316 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 0.00000000 9.73364002 0.00000000 0.00000000 0.00000000 -Sc 1.86615925 1.07742543 16.22272687 0.00000000 0.00000000 0.00000000 -S 0.00000000 0.00000000 4.66136993 0.00000000 -0.00000000 0.00666276 -S 1.86615925 1.07742543 1.82771693 -0.00000000 -0.00000000 -0.00666276 -S 1.86615925 1.07742543 11.15045678 0.00000000 -0.00000000 0.00666276 -S -0.00000186 2.15485410 8.31682325 -0.00000000 0.00000000 -0.00666276 -S -0.00000186 2.15485410 17.63956310 0.00000000 -0.00000000 0.00666276 -S 0.00000000 0.00000000 14.80591010 -0.00000000 0.00000000 -0.00666276 -Na 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Na 1.86615925 1.07742543 6.48908685 -0.00000000 0.00000000 0.00000000 -Na -0.00000186 2.15485410 12.97819318 0.00000000 0.00000000 0.00000000 +Lattice="5.27595926 -2.3e-07 -2.3e-07 0.0 5.27595926 -2.3e-07 0.0 0.0 5.27595926" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.550548553466797 pbc="T T T" +Li 0.46625989 4.10961580 0.92295596 -1.64580059 -0.96283978 -1.63856828 +Li 2.14936112 1.01734873 2.72111046 -2.68286633 -1.75523138 0.01311551 +Li 2.79224425 3.67318471 2.86761342 -0.05450972 2.49319482 3.90994692 +S 4.74836333 1.58278799 2.11038396 8.67928696 0.66642356 -21.80532837 +S 0.00000000 4.74836333 3.16557577 -2.01199102 -6.41712713 5.74849463 +S 1.05519185 2.63797969 3.16557571 7.96096325 9.99516678 1.86669958 +S 3.69317148 0.00000016 2.11038386 -2.65262365 -22.81258202 -23.80764771 +S 1.58278778 4.74836342 2.11038396 1.73863935 0.18123060 -2.48815465 +S 4.74836333 3.16557577 2.63797997 -4.20826387 6.91351748 -0.16417402 +Sc 3.16557556 2.11038383 2.11038395 -12.72247505 12.58738327 -17.83787918 +Sc 0.52759593 1.05519188 3.16557565 5.75983524 -5.39630365 11.75821495 +Sc 3.69317148 1.05519201 3.16557577 1.83980584 4.50716591 44.44527817 12 -Lattice="3.73231263 -5.398e-05 -5.73e-06 -1.86620306 3.23231156 1.04e-06 -2.993e-05 3.83e-06 19.46811327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.4956602 stress="1.1519060857837728e-05 -1.955990344207624e-05 -1.2193368537761652e-05 -1.955990344207624e-05 1.1844193551223238e-05 2.0576258305116823e-06 -1.2193368537761652e-05 2.0576258305116823e-06 0.00035939872828282877" free_energy=-71.4956602 pbc="T T T" -Sc -0.00003613 2.15485696 3.24468361 0.00000011 -0.00000010 0.00001057 -Sc -0.00001493 0.00000198 9.73405663 0.00000001 0.00000006 0.00000036 -Sc 1.86611574 1.07740438 16.22342516 -0.00000015 0.00000007 -0.00001086 -S -0.00000614 0.00001078 4.66159300 0.00004039 -0.00005228 0.00604347 -S 1.86613695 1.07739163 1.82777455 -0.00004027 0.00005213 -0.00605192 -S 1.86612443 1.07741340 11.15096055 0.00004058 -0.00005224 0.00604852 -S -0.00004479 2.15484807 8.31714783 -0.00004055 0.00005224 -0.00604864 -S -0.00005731 2.15486972 17.64033422 0.00004027 -0.00005211 0.00605162 -S -0.00002375 -0.00000695 14.80652027 -0.00004039 0.00005222 -0.00604300 -Na 0.00000004 0.00000006 -0.00000000 0.00000006 0.00000006 0.00000017 -Na 1.86613109 1.07740224 6.48936736 -0.00000055 0.00000028 0.00000055 -Na -0.00005145 2.15485911 12.97874122 0.00000047 -0.00000032 -0.00000085 +Lattice="5.27595926 -2.3e-07 -2.3e-07 0.0 5.27595926 -2.3e-07 0.0 0.0 5.27595926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.03082847595215 pbc="T T T" +Li -0.35126593 3.77551018 0.89778193 -0.05775493 0.15737227 -0.06497464 +Li 2.60800606 0.86944035 2.70301765 0.30311799 -0.42414173 -0.71319151 +Li 3.05980149 4.07821766 2.86384350 0.35472059 0.42177099 -0.62041271 +S 5.34841717 1.63655864 0.57785610 2.34297824 0.79732800 -0.87451756 +S -0.69923760 4.32478451 4.20118853 -0.52553469 0.68376219 0.79804212 +S 1.88162919 2.90621222 4.18719986 0.51043785 0.33315599 -0.23286849 +S 3.72705047 0.34732178 1.15314350 -0.20029104 -0.35192257 0.46452376 +S 1.45599577 4.77261332 1.58103125 -1.27080572 -0.27378392 0.31512335 +S 4.84238721 2.65860045 2.70301816 0.03560233 -1.51339209 -0.90815914 +Sc 2.15047308 2.46435394 1.26760446 -1.32556474 0.03334063 0.44194123 +Sc 0.87940934 0.66328686 3.81246740 0.10573578 -0.64320350 0.52418381 +Sc 3.71941970 1.40708736 4.30534609 -0.27264243 0.77971345 0.87030935 12 -Lattice="3.73275946 7.85e-05 3.851e-05 -1.86631175 3.23262739 -3.783e-05 0.00020123 -9.704e-05 19.45154617" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.49695497 stress="2.552200517043021e-05 3.131308954873498e-06 8.345871376729553e-06 3.131308954873498e-06 2.3683443827218782e-05 -3.1374256338168637e-06 8.345871376729553e-06 -3.1374256338168637e-06 -1.1214749838896164e-05" free_energy=-71.49695497 pbc="T T T" -Sc 0.00007891 2.15509480 3.24191204 0.00000014 0.00000003 -0.00000869 -Sc 0.00010063 -0.00004842 9.72577308 -0.00000004 0.00000005 0.00000028 -Sc 1.86657004 1.07751389 16.20963481 -0.00000044 0.00000058 0.00000810 -S 0.00003763 -0.00001975 4.65870036 -0.00008828 0.00003779 0.00073012 -S 1.86643198 1.07758203 1.82516039 0.00008829 -0.00003773 -0.00071914 -S 1.86650687 1.07754285 11.14256266 -0.00008782 0.00003767 0.00072335 -S 0.00014203 2.15506606 8.30898399 0.00008793 -0.00003769 -0.00072355 -S 0.00021684 2.15502695 17.62638646 -0.00008774 0.00003667 0.00071929 -S -1.86614810 3.23255000 14.79280798 0.00008808 -0.00003761 -0.00072976 -Na 0.00000004 0.00000006 0.00000019 -0.00000004 0.00000022 0.00000006 -Na 1.86646969 1.07756228 6.48386172 -0.00000044 0.00000027 -0.00000120 -Na 0.00017923 2.15504648 12.96768513 0.00000035 -0.00000026 0.00000111 -4 -Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58289863 stress="-0.1858835886216422 0.1263506401740649 -0.010498186680318336 0.1263506401740649 -0.9890159702485157 0.05702596408776658 -0.010498186680318336 0.05702596408776658 -0.23956235582088956" free_energy=-13.6002423 pbc="T T T" -Li 3.39682167 2.60152423 -0.02469739 -0.15181701 0.60099405 0.50850501 -S 1.46718246 1.82595901 1.78498221 -1.56058055 -11.97389554 2.32501915 -S 1.23184808 3.45616931 1.59678239 -2.09530051 13.76454152 -1.48176047 -Sc 3.35723272 0.76857615 -1.34924146 3.80769806 -2.39164003 -1.35176369 -4 -Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.94371756 stress="-0.18132980391695905 -0.004201477947318204 -0.04368761270218131 -0.004201477947318204 -0.7608891619210426 -0.001798956621000271 -0.04368761270218131 -0.001798956621000271 -0.2580489695034751" free_energy=-15.02249155 pbc="T T T" -Li 3.41260473 2.64344244 0.36303937 0.00376316 -0.00001014 -0.00539961 -S 1.30721179 1.70022688 1.39091539 0.00377398 0.00093871 0.00568261 -S 1.32089104 3.58655229 1.39312801 -0.00646684 -0.00039312 -0.00710262 -Sc 3.41237737 0.72200713 -1.13925705 -0.00107029 -0.00053545 0.00681961 -4 -Lattice="4.1965409 -2.9e-07 -2.06315389 0.0 3.8428796 -1.7e-07 0.0 0.0 2.99976462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.94371756 stress="-0.18132980391695905 -0.004201477947318204 -0.04368761270218131 -0.004201477947318204 -0.7608891619210426 -0.001798956621000271 -0.04368761270218131 -0.001798956621000271 -0.2580489695034751" free_energy=-15.02249155 pbc="T T T" -Li 3.41260473 2.64344244 0.36303937 0.00376316 -0.00001014 -0.00539961 -S 1.30721179 1.70022688 1.39091539 0.00377398 0.00093871 0.00568261 -S 1.32089104 3.58655229 1.39312801 -0.00646684 -0.00039312 -0.00710262 -Sc 3.41237737 0.72200713 -1.13925705 -0.00107029 -0.00053545 0.00681961 -16 -Lattice="6.5698153 -1.58112028 2.89076514 0.0 6.7977271 3.69150814 0.0 0.0 8.05883886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.80286206 stress="-0.0068113468629637875 -0.00682092756074749 0.007083057293854129 -0.00682092756074749 -0.027876900187008398 0.00943968568362223 0.007083057293854129 0.00943968568362223 -0.021590562832409545" free_energy=-73.92400199 pbc="T T T" -Sc 1.78601520 2.26294347 10.03466534 -0.30449936 3.26684869 2.61634041 -Sc 2.73742306 3.87301797 7.69491035 2.28937043 3.53046601 -0.23292095 -Sc 0.00000000 0.00000000 2.68627959 -3.06751382 2.15907186 -0.30304950 -Sc 2.73742306 1.04063165 7.49992179 3.91227174 -0.39801072 -5.00504012 -S 3.83239224 -0.92232016 5.71569909 0.36066550 0.19261323 -0.92644821 -S 2.73742306 3.87301797 3.66549092 -0.55619797 -1.73560521 0.44027847 -S 5.47484606 3.78069510 10.55016131 -0.04161083 -2.19984706 0.94192409 -S 4.92736147 2.77950058 4.32145359 -0.07792708 0.60922486 -0.59498716 -S 0.00000000 3.96534079 3.49651957 0.56358473 -1.40566083 0.25580117 -S 1.09496924 -0.26352005 6.52592334 -0.96751698 1.09414029 -2.15300968 -S 4.37987689 5.17716967 5.98262912 -0.70082135 -0.15229717 1.73247483 -S 1.64245383 0.17119717 1.03031695 -1.89837696 -3.20847826 3.70108597 -Li 0.54748459 4.40005807 6.05975208 -0.28475173 -0.95175163 -0.91808014 -Li 0.00000000 1.69943178 7.63857606 -0.86361008 -0.57301972 -0.07667270 -Li 1.09496924 2.00238896 5.07014645 -0.08733100 0.33576291 -0.22100752 -Li 2.18993841 0.03943715 3.95749363 1.72426477 -0.56345724 0.74331104 -16 -Lattice="6.5698153 -1.58112028 2.89076514 0.0 6.7977271 3.69150814 0.0 0.0 8.05883886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.80286206 stress="-0.0068113468629637875 -0.00682092756074749 0.007083057293854129 -0.00682092756074749 -0.027876900187008398 0.00943968568362223 0.007083057293854129 0.00943968568362223 -0.021590562832409545" free_energy=-73.92400199 pbc="T T T" -Sc 1.78601520 2.26294347 10.03466534 -0.30449936 3.26684869 2.61634041 -Sc 2.73742306 3.87301797 7.69491035 2.28937043 3.53046601 -0.23292095 -Sc 0.00000000 0.00000000 2.68627959 -3.06751382 2.15907186 -0.30304950 -Sc 2.73742306 1.04063165 7.49992179 3.91227174 -0.39801072 -5.00504012 -S 3.83239224 -0.92232016 5.71569909 0.36066550 0.19261323 -0.92644821 -S 2.73742306 3.87301797 3.66549092 -0.55619797 -1.73560521 0.44027847 -S 5.47484606 3.78069510 10.55016131 -0.04161083 -2.19984706 0.94192409 -S 4.92736147 2.77950058 4.32145359 -0.07792708 0.60922486 -0.59498716 -S 0.00000000 3.96534079 3.49651957 0.56358473 -1.40566083 0.25580117 -S 1.09496924 -0.26352005 6.52592334 -0.96751698 1.09414029 -2.15300968 -S 4.37987689 5.17716967 5.98262912 -0.70082135 -0.15229717 1.73247483 -S 1.64245383 0.17119717 1.03031695 -1.89837696 -3.20847826 3.70108597 -Li 0.54748459 4.40005807 6.05975208 -0.28475173 -0.95175163 -0.91808014 -Li 0.00000000 1.69943178 7.63857606 -0.86361008 -0.57301972 -0.07667270 -Li 1.09496924 2.00238896 5.07014645 -0.08733100 0.33576291 -0.22100752 -Li 2.18993841 0.03943715 3.95749363 1.72426477 -0.56345724 0.74331104 -4 -Lattice="4.07710797 -1.8e-07 -1.8e-07 0.0 4.07710797 -1.8e-07 0.0 0.0 4.07710797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.39740443 stress="-0.32849465255410126 0.0005062171607491229 0.18372995464945438 0.0005062171607491229 -0.15435031962738277 -0.051533027132035905 0.18372995464945438 -0.051533027132035905 -0.17162067910010037" free_energy=-17.39985989 pbc="T T T" -Sc 2.35608747 0.78535139 0.37894572 10.53581241 -3.59293513 -8.48028854 -Li 0.19506858 0.04520953 2.52456901 -1.20860402 -3.94711175 2.34350122 -S 1.00700759 1.31935055 1.56798472 -10.93827730 5.45294597 4.14853892 -S 2.44626478 2.85397567 2.44626500 1.61106892 2.08710091 1.98824840 -4 -Lattice="4.07710797 -1.8e-07 -1.8e-07 0.0 4.07710797 -1.8e-07 0.0 0.0 4.07710797" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.03376106 stress="-0.17082334427233206 -2.278388008294173e-05 -3.054167646983056e-05 -2.278388008294173e-05 -0.026204900199477434 -0.04463429712530231 -3.054167646983056e-05 -0.04463429712530231 -0.05082332120121772" free_energy=-23.03376166 pbc="T T T" -Sc 2.52069133 0.69424706 0.50594502 -0.00295971 0.00484625 -0.00603568 -Li 0.48156504 -0.41117232 2.36359705 0.00117482 0.00336270 -0.00106146 -S 0.48198947 1.61693937 1.11526360 0.00133208 -0.00847888 0.00147801 -S 2.52018263 3.10387303 2.93295874 0.00045281 0.00026993 0.00561913 -4 -Lattice="4.9880642 4.07e-06 -2.372e-05 1.55e-06 3.71554248 -0.00425909 -4.21e-06 0.00415763 3.71553671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.58609434 stress="8.504705300965032e-06 1.8657119079090236e-07 -1.4700376783827803e-06 1.8657119079090236e-07 2.1300086118445502e-06 -9.882175157501838e-06 -1.4700376783827803e-06 -9.882175157501838e-06 1.7203534018763283e-06" free_energy=-24.60667234 pbc="T T T" -Sc 3.08348181 1.13992672 0.64650597 0.00001267 0.00054374 -0.00049699 -Li 0.58954076 3.00148501 2.50086647 -0.00000162 -0.00054668 0.00044085 -S 0.58947027 1.14113746 0.64560320 -0.00001864 -0.00032856 0.00018217 -S 3.08351311 3.00018712 2.50177804 0.00000759 0.00033150 -0.00012603 -4 -Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.59010776 stress="-0.28844960848276535 -0.02094063307030875 0.1987128604654272 -0.02094063307030875 -0.4406141397241889 0.04193133594500645 0.1987128604654272 0.04193133594500645 -0.19035727399873942" free_energy=-13.62079255 pbc="T T T" -Sc 3.66015537 0.08994739 2.62504702 -12.87068252 2.58429349 11.76125172 -Li 2.28104911 2.29050838 1.78071973 1.94351425 0.70561563 -0.86555130 -S 0.75857253 1.14295775 1.79469815 8.81247247 -0.40012901 -12.09971382 -S 0.41552834 2.98013203 2.46586383 2.11469579 -2.88978011 1.20401341 -4 -Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.32090451 stress="-0.011195933904617365 -0.030045501491566894 -0.0057289745717403 -0.030045501491566894 -0.1048612751046829 -0.02688632165815211 -0.0057289745717403 -0.02688632165815211 -0.018639447981139833" free_energy=-23.32150292 pbc="T T T" -Sc 3.14402343 0.44205798 3.31407440 -0.00433857 -0.00288719 -0.00461624 -Li 2.20006987 2.59273976 1.18015185 0.00257685 0.00672591 0.00480282 -S 1.77186189 0.49818520 1.14718776 0.00288021 0.00152271 -0.00302865 -S -0.00064980 2.97056257 3.02491471 -0.00111850 -0.00536143 0.00284207 -4 -Lattice="4.15528335 -0.50245789 -0.45120384 0.0 4.18555177 -0.45120384 0.0 0.0 4.20980148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.32090451 stress="-0.011195933904617365 -0.030045501491566894 -0.0057289745717403 -0.030045501491566894 -0.1048612751046829 -0.02688632165815211 -0.0057289745717403 -0.02688632165815211 -0.018639447981139833" free_energy=-23.32150292 pbc="T T T" -Sc 3.14402343 0.44205798 3.31407440 -0.00433857 -0.00288719 -0.00461624 -Li 2.20006987 2.59273976 1.18015185 0.00257685 0.00672591 0.00480282 -S 1.77186189 0.49818520 1.14718776 0.00288021 0.00152271 -0.00302865 -S -0.00064980 2.97056257 3.02491471 -0.00111850 -0.00536143 0.00284207 -4 -Lattice="4.57057236 -2e-07 -2e-07 0.0 4.57057236 -2e-07 0.0 0.0 3.434615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.19204014 stress="0.08564683137211336 -0.02879716669249753 0.013647130126691212 -0.02879716669249753 -0.07631518140549814 -0.005217249204289475 0.013647130126691212 -0.005217249204289475 -0.026992310222580924" free_energy=-19.22082024 pbc="T T T" -Sc 3.45028211 3.44952974 0.05808470 0.30411970 0.76776145 0.52921187 -Li 3.50152175 1.38741985 1.95353087 -1.60566328 -1.58222902 -0.52678217 -S 0.74856158 2.32993995 1.92115939 1.25090342 1.47071253 0.03218231 -S 1.37117171 0.00000008 1.37384604 0.05064016 -0.65624496 -0.03461201 -4 -Lattice="4.57057236 -2e-07 -2e-07 0.0 4.57057236 -2e-07 0.0 0.0 3.434615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.72254512 stress="0.07921247846983938 -0.000281287639670444 -0.006439850460961115 -0.000281287639670444 -0.06681760172392599 0.0042138553779600876 -0.006439850460961115 0.0042138553779600876 -0.02308469464592003" free_energy=-19.77555016 pbc="T T T" -Sc 3.63481993 3.32350218 0.33081357 0.00609301 -0.00026398 -0.00766693 -Li 3.01837280 0.99014467 1.98310933 0.00297329 0.00290852 -0.00793686 -S 1.36220694 2.73301692 1.89851507 -0.00586558 -0.00149766 0.00623096 -S 1.05613747 0.12022584 1.09418307 -0.00320073 -0.00114687 0.00937283 -4 -Lattice="3.32112336 0.47690629 -0.01544515 0.33977367 5.87345007 -0.04284086 0.01333511 0.02582509 3.65808433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.12488088 stress="9.92031701977011e-07 2.453818105295374e-06 1.8072913824907562e-07 2.453818105295374e-06 -7.5099959915730166e-06 6.573120505741436e-07 1.8072913824907562e-07 6.573120505741436e-07 5.561889921693208e-06" free_energy=-24.12708251 pbc="T T T" -Sc 2.91971005 4.71004418 0.45435966 0.00017448 -0.00056367 0.00037807 -Li 2.16369072 1.40460635 2.31016730 -0.00026638 0.00054916 -0.00060983 -S 1.45669277 3.63092512 2.29652420 -0.00016664 0.00035554 -0.00024780 -S 0.60495980 0.45074326 0.49300819 0.00025854 -0.00034102 0.00047957 -4 -Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.70059561 stress="-0.38599018836088617 0.11473030310991293 0.037906496819105254 0.11473030310991293 -0.5711880693859143 -0.026692568150598745 0.037906496819105254 -0.026692568150598745 -0.34240481776352233" free_energy=-11.70603255 pbc="T T T" -Sc 0.21693013 0.36682909 2.00830833 -16.51289059 12.90610343 -5.11865023 -Li 2.73422020 2.92700792 4.15289209 -0.01320457 -2.44947363 0.81373424 -S 0.75601038 1.52543025 4.58347070 2.42318585 -8.15281360 12.60501706 -S 1.47079604 1.73970641 2.88198988 14.10290931 -2.30381620 -8.30010107 -4 -Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.879127 stress="-0.0651806791549957 -0.04693975382841886 0.04435319510187175 -0.04693975382841886 -0.07864127103358118 -0.022323013877297494 0.04435319510187175 -0.022323013877297494 -0.02156441872354152" free_energy=-21.91097008 pbc="T T T" -Sc -0.15777534 0.29734869 1.71010576 0.00231724 -0.00168639 -0.00393535 -Li 2.81295482 2.64010439 4.41470558 -0.00081477 -0.00178179 0.00771370 -S 0.98166509 1.76941233 5.50684385 -0.00328097 0.00007966 -0.00324342 -S 1.54111215 1.85210825 1.99500582 0.00177851 0.00338852 -0.00053493 -4 -Lattice="3.67699009 2.3286023 -0.56737045 0.0 2.69421831 1.43747184 0.0 0.0 7.41266716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.879127 stress="-0.0651806791549957 -0.04693975382841886 0.04435319510187175 -0.04693975382841886 -0.07864127103358118 -0.022323013877297494 0.04435319510187175 -0.022323013877297494 -0.02156441872354152" free_energy=-21.91097008 pbc="T T T" -Sc -0.15777534 0.29734869 1.71010576 0.00231724 -0.00168639 -0.00393535 -Li 2.81295482 2.64010439 4.41470558 -0.00081477 -0.00178179 0.00771370 -S 0.98166509 1.76941233 5.50684385 -0.00328097 0.00007966 -0.00324342 -S 1.54111215 1.85210825 1.99500582 0.00177851 0.00338852 -0.00053493 -4 -Lattice="4.15670469 -1.8e-07 -1.8e-07 0.0 4.15670469 -1.8e-07 0.0 0.0 4.15670469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.15240573 stress="-0.3967650561787551 0.026333643639696282 -0.08168310216925617 0.026333643639696282 -0.3988356423282044 0.0709546285997085 -0.08168310216925617 0.0709546285997085 -0.05740660747756681" free_energy=-17.17170732 pbc="T T T" -Sc 2.28159550 1.52502685 2.42465473 8.76815853 -5.80631240 6.50565351 -Li 0.01243553 3.89081846 2.00326858 -2.21264016 -1.65655079 0.49061173 -S 1.84471445 3.37889596 1.65107655 3.36062890 7.68607440 -3.76275297 -S 0.41567047 1.66268190 1.66268195 -9.91614728 -0.22321121 -3.23351227 -4 -Lattice="4.15670469 -1.8e-07 -1.8e-07 0.0 4.15670469 -1.8e-07 0.0 0.0 4.15670469" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.38352244 stress="-0.0996567157497746 -8.659657006524209e-07 -0.00015145750278070717 -8.659657006524209e-07 -0.09964243725531713 -1.560143224878594e-05 -0.00015145750278070717 -1.560143224878594e-05 0.06758654127403929" free_energy=-21.45457057 pbc="T T T" -Sc 2.17470863 1.57467790 2.72866048 0.00768271 0.00094409 -0.00573106 -Li 0.10051323 3.65376852 2.35865794 -0.00401733 -0.00061068 0.00727978 -S 2.18021726 3.65338327 1.32724844 -0.00443390 0.00064863 -0.00020520 -S 0.09897683 1.57559346 1.32711498 0.00076851 -0.00098204 -0.00134352 -4 -Lattice="4.4891217 2.444e-05 -0.00014522 2.353e-05 4.48838958 -0.00022764 0.000431 -7.953e-05 3.22736404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.0057161 stress="3.456575840705215e-05 3.289562418760268e-06 -4.226157036681184e-06 3.289562418760268e-06 6.0571436844174434e-05 3.1700687265452328e-06 -4.226157036681184e-06 3.1700687265452328e-06 4.450489981834592e-05" free_energy=-23.04921478 pbc="T T T" -Sc 2.35204949 1.70038339 2.30819032 -0.00027474 -0.00067318 0.00010898 -Li 0.10765649 3.94490634 2.31087527 -0.00015563 -0.00012753 0.00028785 -S 2.35221625 3.94537080 0.69546969 0.00000268 0.00026717 0.00014033 -S 0.10757813 1.70109319 0.69555869 0.00042770 0.00053353 -0.00053716 -4 -Lattice="4.21980545 0.02484945 0.02499708 0.0 4.21987862 0.02499708 0.0 0.0 4.21995266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.31673318 stress="-0.4466781815369753 -0.0362507242185318 0.06729900761263187 -0.0362507242185318 -0.24395854492298932 -0.029729605732366958 0.06729900761263187 -0.029729605732366958 -0.029918052983487903" free_energy=-15.34068671 pbc="T T T" -Sc 2.00092587 0.20775487 2.50888042 3.82696019 0.66729588 -0.07398881 -Li 3.44545993 1.88442283 2.59087031 -2.56711726 1.58139205 1.84704658 -S 0.68670477 2.55486270 1.73923360 6.85616105 -2.77073434 -4.80289773 -S 0.00000000 0.00000000 2.53197160 -8.11600399 0.52204642 3.02983996 -4 -Lattice="4.21980545 0.02484945 0.02499708 0.0 4.21987862 0.02499708 0.0 0.0 4.21995266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.88930632 stress="-0.044225446527000035 0.001894122658265168 0.000451741231649359 0.001894122658265168 -0.04429878028962935 0.00046930815257094035 0.000451741231649359 0.00046930815257094035 -0.009934262791859109" free_energy=-23.88930637 pbc="T T T" -Sc 1.53440401 0.10425887 2.33609314 0.00553283 0.00323982 -0.00187981 -Li 3.64344168 2.22995894 2.36278021 -0.00328019 -0.00145115 -0.00277647 -S 1.53687488 2.22057264 1.17111769 -0.00543980 -0.00024015 0.00315665 -S -0.58163001 0.09224990 3.50096484 0.00318715 -0.00154852 0.00149963 -4 -Lattice="4.41808743 0.01369282 0.01441414 -0.01233023 4.41963097 0.01454254 -0.00991086 -0.00987058 4.18643631" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.13790857 stress="1.3907879887096154e-05 -2.863098824716042e-06 -1.4343125284480496e-05 -2.863098824716042e-06 -5.896578365550446e-06 -1.0811704387092252e-05 -1.4343125284480496e-05 -1.0811704387092252e-05 -9.332966044987992e-06" free_energy=-24.13790859 pbc="T T T" -Sc 1.59987082 0.10161363 2.31319146 -0.00003044 -0.00001835 -0.00032519 -Li 3.80238317 2.31865430 2.32889424 -0.00000560 0.00000878 0.00089590 -S 1.59635300 2.31495399 1.23763717 0.00032056 0.00028771 -0.00007307 -S 3.80542350 0.10578902 3.40492061 -0.00028452 -0.00027814 -0.00049764 -4 -Lattice="3.93457577 -1.7e-07 -1.7e-07 0.0 5.90020085 -2.6e-07 0.0 0.0 3.45154096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.88659833 stress="-0.1505679475272493 0.03256813383904297 -0.0031837738322838473 0.03256813383904297 0.02303133142185968 0.007500264024574139 -0.0031837738322838473 0.007500264024574139 -0.05362094638923345" free_energy=-15.9051826 pbc="T T T" -Sc 2.45938193 5.17539789 1.87317138 4.75200667 -1.13036704 0.08856610 -S 2.75420296 2.36008034 -0.00000002 -0.21165632 2.23024957 -0.17881537 -S 0.78691515 0.59002005 1.72577042 -3.35010528 0.18083485 -0.26833810 -Na 0.78691504 4.13014062 -0.00000001 -1.19024508 -1.28071737 0.35858737 -4 -Lattice="3.93457577 -1.7e-07 -1.7e-07 0.0 5.90020085 -2.6e-07 0.0 0.0 3.45154096" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.28392849 stress="-0.18352286301193294 -7.914979431960515e-05 3.938829164071148e-06 -7.914979431960515e-05 0.014203109997097271 0.005340570732911796 3.938829164071148e-06 0.005340570732911796 -0.06227283859015602" free_energy=-16.3311132 pbc="T T T" -Sc 2.67966585 5.65477380 1.79993269 0.00093732 0.00281204 0.00284116 -S 2.68173087 2.11779178 0.06386393 -0.00577356 0.00214349 0.00430472 -S 0.71229891 0.81722015 1.76687443 0.00339186 -0.00001915 0.00065329 -Na 0.71371945 3.66585311 -0.03172928 0.00144437 -0.00493638 -0.00779917 -4 -Lattice="5.20561138 -0.02409295 0.00189358 0.01777902 3.83244665 -0.00402611 -0.00139244 0.00430582 3.83260104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.68410076 stress="9.18625313147498e-07 2.0716380184992898e-06 -9.694936125234466e-07 2.0716380184992898e-06 -4.889020285471888e-05 2.6553277240281647e-05 -9.694936125234466e-07 2.6553277240281647e-05 -3.626817995320982e-05" free_energy=-21.70312169 pbc="T T T" -Sc 3.54576674 0.06056858 1.95763167 -0.00023836 -0.00010028 0.00009716 -S 3.55572239 1.97277833 0.04104398 -0.00012247 0.00029522 -0.00024194 -S 0.94337849 0.07175638 1.95748764 0.00023373 -0.00004638 0.00005232 -Na 0.95287065 1.98596831 0.03904281 0.00012710 -0.00014855 0.00009246 -4 -Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.36575243 stress="-0.5781160733249916 0.24985581447950186 0.1468543696402938 0.24985581447950186 -0.95977478481878 -0.39176224538627347 0.1468543696402938 -0.39176224538627347 -0.38047866636926525" free_energy=-8.38642742 pbc="T T T" -Li 0.25482035 3.03760067 3.14090896 2.47112877 1.19462493 5.57834029 -S 3.66218460 1.52343786 1.47864122 15.76625686 -23.45898243 -19.47458345 -S 3.06880570 2.68918415 2.23660973 -12.67668452 18.88363628 11.26781106 -Sc 1.88423769 0.55380522 2.13541868 -5.56070110 3.38072122 2.62843210 -4 -Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89737393 stress="-0.14268542323745284 -0.0068530132242958265 -0.06172543178830039 -0.0068530132242958265 -0.4501151912077633 -0.017110850048673985 -0.06172543178830039 -0.017110850048673985 -0.2430058386981052" free_energy=-20.89808909 pbc="T T T" -Li 0.29163225 2.66017329 3.87245392 0.00480593 0.00114250 0.00510918 -S 4.10579155 1.07188386 0.54547387 -0.00433820 0.00194337 -0.00501176 -S 2.82218963 2.95542941 2.59646323 0.00249619 -0.00118351 -0.00113569 -Sc 1.65043489 1.11654134 1.97718757 -0.00296392 -0.00190236 0.00103828 -4 -Lattice="3.76847539 0.35065949 0.38849641 0.0 3.78475479 0.38849641 0.0 0.0 3.80464167" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89737393 stress="-0.14268542323745284 -0.0068530132242958265 -0.06172543178830039 -0.0068530132242958265 -0.4501151912077633 -0.017110850048673985 -0.06172543178830039 -0.017110850048673985 -0.2430058386981052" free_energy=-20.89808909 pbc="T T T" -Li 0.29163225 2.66017329 3.87245392 0.00480593 0.00114250 0.00510918 -S 4.10579155 1.07188386 0.54547387 -0.00433820 0.00194337 -0.00501176 -S 2.82218963 2.95542941 2.59646323 0.00249619 -0.00118351 -0.00113569 -Sc 1.65043489 1.11654134 1.97718757 -0.00296392 -0.00190236 0.00103828 -4 -Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.60491566 stress="-1.3052792112805744 -0.0620512681182172 0.25383628831566085 -0.0620512681182172 -0.9572400184158274 0.04912534442095388 0.25383628831566085 0.04912534442095388 -0.2705370986274724" free_energy=-8.62938069 pbc="T T T" -Li 3.01117984 0.71484070 0.64035001 -0.59251273 -0.63490743 -2.23312231 -S 1.50436541 1.47545433 1.64283156 -1.91560028 -3.16667863 -4.61102824 -S 2.66868559 2.79950201 2.00841329 -3.29224241 5.00040782 11.45351163 -Sc 0.71562565 3.39657384 1.70105300 5.80035543 -1.19882176 -4.60936108 -4 -Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.8496707 stress="-0.4037443382596636 -0.028865418705777687 -0.06011101393547435 -0.028865418705777687 -0.7354307978552673 -0.05994512676888514 -0.06011101393547435 -0.05994512676888514 -0.2896972063094032" free_energy=-15.87749972 pbc="T T T" -Li 3.11156906 0.78338157 0.68182701 -0.00070207 0.00683539 -0.00075110 -S 1.58578823 1.34062502 1.64010405 -0.00618963 -0.00064672 0.00075683 -S 2.72470770 3.11542492 2.48572404 0.00093555 -0.00543933 0.00516140 -Sc 0.47779151 3.14693934 1.18499277 0.00595615 -0.00074933 -0.00516714 -4 -Lattice="3.57812825 -0.63203089 -0.54439136 0.0 3.63351961 -0.54439136 0.0 0.0 3.67407495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.8496707 stress="-0.4037443382596636 -0.028865418705777687 -0.06011101393547435 -0.028865418705777687 -0.7354307978552673 -0.05994512676888514 -0.06011101393547435 -0.05994512676888514 -0.2896972063094032" free_energy=-15.87749972 pbc="T T T" -Li 3.11156906 0.78338157 0.68182701 -0.00070207 0.00683539 -0.00075110 -S 1.58578823 1.34062502 1.64010405 -0.00618963 -0.00064672 0.00075683 -S 2.72470770 3.11542492 2.48572404 0.00093555 -0.00543933 0.00516140 -Sc 0.47779151 3.14693934 1.18499277 0.00595615 -0.00074933 -0.00516714 -4 -Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.18579435 stress="-0.36470613347749087 0.09059887161349348 -0.11783775377756406 0.09059887161349348 -1.1506354233589375 0.03345642868838946 -0.11783775377756406 0.03345642868838946 -0.6184936808622292" free_energy=-9.19893645 pbc="T T T" -Li 1.90817143 2.92548898 2.14354389 4.04494680 -1.41497350 1.08916368 -S 0.23834123 1.87730804 1.60223294 0.01735009 12.18394060 0.10257898 -S 3.37387973 0.93350774 1.88431854 -10.98866351 -0.26761526 -3.65083866 -Sc 0.40553161 0.00000001 1.67063462 6.92636663 -10.50135184 2.45909600 -4 -Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08406696 stress="-0.36933678815293824 -0.0004682738346446355 -0.0269022563745052 -0.0004682738346446355 -0.5512573238080295 -0.000120144850137611 -0.0269022563745052 -0.000120144850137611 -0.29423794090479843" free_energy=-18.10562567 pbc="T T T" -Li 1.98775299 2.40794093 2.94051050 -0.00145161 0.00631460 -0.00140027 -S 0.03187551 2.41041773 1.33541492 -0.00191653 -0.00112829 0.00099371 -S 3.03275060 0.45960786 1.55890372 0.00180488 -0.00473448 0.00070253 -Sc 0.87354489 0.45833821 1.46590085 0.00156325 -0.00045183 -0.00029597 -4 -Lattice="4.05531606 -2.5e-07 -1.39467232 0.0 3.9036731 -1.7e-07 0.0 0.0 3.06233475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08406696 stress="-0.36933678815293824 -0.0004682738346446355 -0.0269022563745052 -0.0004682738346446355 -0.5512573238080295 -0.000120144850137611 -0.0269022563745052 -0.000120144850137611 -0.29423794090479843" free_energy=-18.10562567 pbc="T T T" -Li 1.98775299 2.40794093 2.94051050 -0.00145161 0.00631460 -0.00140027 -S 0.03187551 2.41041773 1.33541492 -0.00191653 -0.00112829 0.00099371 -S 3.03275060 0.45960786 1.55890372 0.00180488 -0.00473448 0.00070253 -Sc 0.87354489 0.45833821 1.46590085 0.00156325 -0.00045183 -0.00029597 -4 -Lattice="4.27824973 -1.9e-07 -1.9e-07 0.0 5.6947235 -2.5e-07 0.0 0.0 3.23230499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.30802257 stress="-0.16957870635032551 -0.0016960459756572678 -0.0033566006083116605 -0.0016960459756572678 -0.022907506384454664 0.0003040426215661329 -0.0033566006083116605 0.0003040426215661329 -0.04698326462435421" free_energy=-17.32580827 pbc="T T T" -Sc 1.67415117 5.10307645 1.71153435 1.88813763 -0.04603605 2.33173088 -S 2.99477455 2.27788915 2.90907448 -1.69674881 0.03265905 -0.20511392 -S 3.85042476 5.12525098 1.29292160 0.35481352 0.07888144 -1.92659723 -Na 0.85564982 2.27788931 1.29292199 -0.54620233 -0.06550444 -0.20001973 -4 -Lattice="4.27824973 -1.9e-07 -1.9e-07 0.0 5.6947235 -2.5e-07 0.0 0.0 3.23230499" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.88413297 stress="0.046050907454359975 0.0001728509369096394 6.504214244991685e-07 0.0001728509369096394 0.014256724910013119 9.812960566201267e-05 6.504214244991685e-07 9.812960566201267e-05 -0.07283740303346212" free_energy=-20.91725548 pbc="T T T" -Sc 2.35440832 4.89684167 2.60418109 -0.00169945 -0.00045592 0.00088585 -S 2.34254717 2.46901236 2.61517213 -0.00061085 0.00092639 -0.00240580 -S 4.47386384 5.15965158 0.98815668 0.00477510 -0.00083302 0.00297111 -Na 0.20418097 2.25860034 0.99894255 -0.00246479 0.00036255 -0.00145116 -4 -Lattice="3.83182194 -0.00020789 -0.00010958 -0.0002273 5.29816424 -1.36e-06 -0.00010687 -3.507e-05 3.82776018" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.69179098 stress="-3.050656798099747e-05 1.9326208857384922e-06 -1.460040653215853e-05 1.9326208857384922e-06 -7.718905543525454e-06 -2.1289725213296534e-06 -1.460040653215853e-05 -2.1289725213296534e-06 -2.6531169814957774e-05" free_energy=-21.70606584 pbc="T T T" -Sc 2.10119475 4.61754541 3.09005410 -0.00052693 0.00036642 -0.00011230 -S 2.09882058 2.19713092 3.09024450 0.00004595 -0.00029488 0.00033611 -S 0.18093809 4.80280670 1.17727030 0.00039955 -0.00000222 -0.00037085 -Na 0.18313187 2.13678752 1.17632329 0.00008144 -0.00006932 0.00014704 -4 -Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.93093536 stress="-0.7664733640894231 0.036963442844665434 -0.03470539657621248 0.036963442844665434 -0.931783567896886 -0.01669350262185526 -0.03470539657621248 -0.01669350262185526 -0.19776498510619137" free_energy=-5.94966778 pbc="T T T" -Li 1.52185162 2.69730654 1.37420174 2.09132010 1.91378749 -8.34937378 -S 2.41678818 0.59558619 1.98990519 -8.56541315 -6.03379723 -6.55637011 -S 0.81565051 1.55358673 2.49394206 9.26797892 -5.84475304 9.81602434 -Sc 0.00000000 3.25779441 2.45306299 -2.79388586 9.96476278 5.08971955 -4 -Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56341288 stress="-0.23242980184298045 0.03703772441790458 -0.004641718455663537 0.03703772441790458 -0.0007686742048358319 -0.004207157165128445 -0.004641718455663537 -0.004207157165128445 -0.27570088115468777" free_energy=-17.60211145 pbc="T T T" -Li 1.29467251 2.66606891 0.73514634 -0.00734277 -0.00311218 0.00000118 -S 2.04755353 0.80313931 1.41198600 0.00218444 0.00458199 0.00234293 -S 1.42769722 0.98126725 3.40030605 0.00485933 -0.00054033 0.00292644 -Sc -0.01563294 3.65379849 2.76367360 0.00029899 -0.00092948 -0.00527055 -4 -Lattice="2.90874081 -1.3e-07 -1.3e-07 0.0 4.65399201 -2e-07 0.0 0.0 4.08843808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56341288 stress="-0.23242980184298045 0.03703772441790458 -0.004641718455663537 0.03703772441790458 -0.0007686742048358319 -0.004207157165128445 -0.004641718455663537 -0.004207157165128445 -0.27570088115468777" free_energy=-17.60211145 pbc="T T T" -Li 1.29467251 2.66606891 0.73514634 -0.00734277 -0.00311218 0.00000118 -S 2.04755353 0.80313931 1.41198600 0.00218444 0.00458199 0.00234293 -S 1.42769722 0.98126725 3.40030605 0.00485933 -0.00054033 0.00292644 -Sc -0.01563294 3.65379849 2.76367360 0.00029899 -0.00092948 -0.00527055 -4 -Lattice="3.76157376 -1.6e-07 -1.6e-07 0.0 3.76157376 -1.6e-07 0.0 0.0 3.76157376" Properties=species:S:1:pos:R:3:forces:R:3 energy=7.17883694 stress="-1.8024846159645076 0.1168837839092253 0.06899331052827706 0.1168837839092253 -1.1927927556300042 0.3236993080020358 0.06899331052827706 0.3236993080020358 -0.3748160818812517" free_energy=7.15541679 pbc="T T T" -Li 1.87149282 3.35009208 1.89428631 -1.42298135 -5.25025409 1.56395827 -S 3.62847393 2.17022914 1.56674932 -4.62213291 42.94910187 -17.94549389 -S 0.72891483 1.15841531 2.19491812 -4.29627371 -25.89617139 31.48879701 -Sc 2.25694426 1.12847222 1.50462966 10.34138797 -11.80267639 -15.10726139 -4 -Lattice="3.05489845 -1.3e-07 -1.3e-07 0.0 4.71763195 -2.1e-07 0.0 0.0 3.76858105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.36439999 stress="-1.591683817566039 -0.0005209600671761344 0.03905344984921653 -0.0005209600671761344 -0.3364807027772103 0.05787067639503032 0.03905344984921653 0.05787067639503032 -0.12375990063504491" free_energy=-4.391037 pbc="T T T" -Li 2.55304936 4.60249242 0.98233856 0.86082590 -0.69887695 -3.07719386 -S 0.02397484 2.85249960 2.35029561 -4.51224514 -7.14316282 11.84626596 -S 1.53458470 3.09283835 2.01235017 4.16967637 11.24138165 -11.07835788 -Sc 1.22195938 0.94352643 2.26114872 -0.51825713 -3.39934188 2.30928578 -16 -Lattice="8.31330046 -3.6e-07 -3.6e-07 0.0 8.31330046 -3.6e-07 0.0 0.0 5.42726141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.45356562 stress="-0.012780409378196815 -0.00039590824242790007 -0.004368034428380045 -0.00039590824242790007 -0.011846194160867886 -0.00445263538824945 -0.004368034428380045 -0.00445263538824945 -0.01083712937424483" free_energy=-69.58968617 pbc="T T T" -Sc 5.26031228 5.74181633 1.29409647 -1.66747505 0.18798039 0.31962276 -Sc 7.62052545 6.92775003 2.71363007 1.01827416 -0.05533216 -0.80870149 -Sc 3.46387522 4.84942509 4.52271746 0.42765326 -2.58784854 -0.63506962 -Sc 0.00000000 1.38555010 3.61817423 0.70943405 -0.69396720 -1.02889389 -S 1.38555010 2.77110007 4.97498946 0.98743525 -1.84032930 -0.29067132 -S 2.77110013 1.38554998 2.71363053 0.20629234 -0.48669176 0.60107633 -S 1.38555010 -0.00000006 1.80908706 -1.44346451 -0.76050684 0.13703761 -S 2.77110013 4.84942512 1.80908679 2.67964168 0.91543428 1.41774725 -S 1.38555010 4.84942518 -0.00000027 -2.37630200 3.57765952 -0.26505276 -S 7.62052545 2.77109980 -0.00000045 -1.59313370 -0.06629655 0.78700097 -S 4.84942524 1.38554989 1.35681508 0.92922000 -0.28163872 -0.66883412 -S 4.15665023 0.69277483 4.52271761 -0.13899113 0.13417640 0.60150110 -Li 5.54220033 6.23497510 4.07044555 -0.21446450 0.71669720 -0.14014459 -Li 7.62052545 6.92775003 -0.00000063 0.86383463 0.27624669 0.08643262 -Li 2.07832512 6.92775027 4.07044567 -0.20307946 1.36585110 -0.33814286 -Li 6.23497535 3.46387495 2.71363028 -0.18487503 -0.40143452 0.22509200 -16 -Lattice="8.31330046 -3.6e-07 -3.6e-07 0.0 8.31330046 -3.6e-07 0.0 0.0 5.42726141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.45356562 stress="-0.012780409378196815 -0.00039590824242790007 -0.004368034428380045 -0.00039590824242790007 -0.011846194160867886 -0.00445263538824945 -0.004368034428380045 -0.00445263538824945 -0.01083712937424483" free_energy=-69.58968617 pbc="T T T" -Sc 5.26031228 5.74181633 1.29409647 -1.66747505 0.18798039 0.31962276 -Sc 7.62052545 6.92775003 2.71363007 1.01827416 -0.05533216 -0.80870149 -Sc 3.46387522 4.84942509 4.52271746 0.42765326 -2.58784854 -0.63506962 -Sc 0.00000000 1.38555010 3.61817423 0.70943405 -0.69396720 -1.02889389 -S 1.38555010 2.77110007 4.97498946 0.98743525 -1.84032930 -0.29067132 -S 2.77110013 1.38554998 2.71363053 0.20629234 -0.48669176 0.60107633 -S 1.38555010 -0.00000006 1.80908706 -1.44346451 -0.76050684 0.13703761 -S 2.77110013 4.84942512 1.80908679 2.67964168 0.91543428 1.41774725 -S 1.38555010 4.84942518 -0.00000027 -2.37630200 3.57765952 -0.26505276 -S 7.62052545 2.77109980 -0.00000045 -1.59313370 -0.06629655 0.78700097 -S 4.84942524 1.38554989 1.35681508 0.92922000 -0.28163872 -0.66883412 -S 4.15665023 0.69277483 4.52271761 -0.13899113 0.13417640 0.60150110 -Li 5.54220033 6.23497510 4.07044555 -0.21446450 0.71669720 -0.14014459 -Li 7.62052545 6.92775003 -0.00000063 0.86383463 0.27624669 0.08643262 -Li 2.07832512 6.92775027 4.07044567 -0.20307946 1.36585110 -0.33814286 -Li 6.23497535 3.46387495 2.71363028 -0.18487503 -0.40143452 0.22509200 -16 -Lattice="9.34423735 -6.4e-07 -4.4059951 0.0 10.37862021 -4.5e-07 0.0 0.0 3.76658423" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.20631953 stress="-0.02671763285912005 -0.008507656904389153 -0.0005183466037504172 -0.008507656904389153 -0.038150528634901426 0.003943494248995597 -0.0005183466037504172 0.003943494248995597 -0.10705362532649934" free_energy=-57.40605977 pbc="T T T" -Sc 7.00089913 7.78225470 -3.15600662 -1.34263244 -0.22587784 -0.27313977 -Sc 7.00817801 -0.00000048 -1.73508622 0.55988188 -0.33809455 0.35620739 -Sc 7.00817801 5.18930962 -1.73508644 1.33799996 0.61413609 1.15952012 -Sc 7.78686443 2.59465452 -2.73001662 1.45586765 0.26275327 -1.25956793 -S 3.11474575 7.78396494 -1.46866536 2.36700104 -0.08168474 0.53622846 -S 2.33605934 6.05419493 0.78179308 3.61935512 0.11038339 6.88118936 -S 3.11474575 4.32442491 -1.46866521 1.02976034 -2.32333453 -0.62238423 -S 2.33605934 2.59465489 0.78179323 1.35452463 0.25414648 0.54047218 -S 3.11474575 0.86488477 -1.46866506 0.87938024 2.63773634 0.70210993 -S 2.33605934 9.51373507 0.78179293 2.55934310 -0.66695879 -6.17184380 -S 1.55737292 6.05419498 -0.73433279 -5.85664511 0.11438618 -6.58554168 -S 1.55737292 9.51373512 2.40448724 -5.11643668 0.17926463 4.64264834 -Li 5.45080509 2.59465468 -1.62851785 -1.40399652 -0.58080078 0.49348128 -Li 0.00000000 8.64885014 0.62776368 0.77559901 0.29484941 -0.43918967 -Li 5.45080509 4.32442475 0.25477419 -1.72467946 -0.06394338 -0.39462941 -Li 4.67211868 9.51373491 -0.63358785 -0.49432276 -0.18696119 0.43443941 -16 -Lattice="10.23971404 0.06898256 -4.72554642 0.3702983 10.82419757 0.09398145 0.01220488 0.03716124 4.01551855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.47825319 stress="-0.0001799331773147791 0.0034988392335926913 0.0013933686654878943 0.0034988392335926913 -0.00543966270438291 -0.0017061908496923688 0.0013933686654878943 -0.0017061908496923688 -0.004667521016669176" free_energy=-65.91665283 pbc="T T T" -Sc 7.98941347 8.38466834 -3.39152963 -0.25783223 -0.15134002 0.07854881 -Sc 7.78351487 0.10173286 -1.46035653 0.03626889 0.00355061 -0.14132658 -Sc 7.85694742 5.37354831 -1.43293952 -0.04582510 -0.08965271 -0.03084550 -Sc 8.25747530 2.82029323 -3.47874677 0.05224537 -0.05954301 -0.04315210 -S 3.60243819 8.44293379 -1.54379896 1.12097047 -0.66625884 -0.23971217 -S 2.98092426 6.75622923 0.33080030 -0.15155735 0.07576242 0.05187735 -S 3.85117732 4.47859658 -1.45128807 1.46390607 -0.36147295 -0.24360595 -S 3.61467659 2.55113746 1.11694681 0.05033808 -0.08988973 -0.27411265 -S 3.57348823 1.16778398 -1.39896872 0.39576248 -0.01294019 0.04447737 -S 2.90920000 9.82576417 0.55755042 -0.47540657 0.37882421 0.41775721 -S 2.17839426 5.46210092 -0.98690901 -1.21642176 0.45908197 0.29373603 -S 2.03336350 9.69149495 2.63920186 -0.86621734 0.39107213 -0.06335198 -Li 5.63635313 2.39082224 -1.64911179 -0.04499895 -0.08467563 0.16881585 -Li 0.49096325 9.65621606 0.76398040 0.03482576 -0.03807142 0.03862290 -Li 5.18459152 4.59929169 0.55248984 -0.10904149 0.22486459 -0.03507374 -Li 5.19859248 10.05783005 -0.43164091 0.01298367 0.02068858 -0.02265484 -16 -Lattice="10.23971404 0.06898256 -4.72554642 0.3702983 10.82419757 0.09398145 0.01220488 0.03716124 4.01551855" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.47825319 stress="-0.0001799331773147791 0.0034988392335926913 0.0013933686654878943 0.0034988392335926913 -0.00543966270438291 -0.0017061908496923688 0.0013933686654878943 -0.0017061908496923688 -0.004667521016669176" free_energy=-65.91665283 pbc="T T T" -Sc 7.98941347 8.38466834 -3.39152963 -0.25783223 -0.15134002 0.07854881 -Sc 7.78351487 0.10173286 -1.46035653 0.03626889 0.00355061 -0.14132658 -Sc 7.85694742 5.37354831 -1.43293952 -0.04582510 -0.08965271 -0.03084550 -Sc 8.25747530 2.82029323 -3.47874677 0.05224537 -0.05954301 -0.04315210 -S 3.60243819 8.44293379 -1.54379896 1.12097047 -0.66625884 -0.23971217 -S 2.98092426 6.75622923 0.33080030 -0.15155735 0.07576242 0.05187735 -S 3.85117732 4.47859658 -1.45128807 1.46390607 -0.36147295 -0.24360595 -S 3.61467659 2.55113746 1.11694681 0.05033808 -0.08988973 -0.27411265 -S 3.57348823 1.16778398 -1.39896872 0.39576248 -0.01294019 0.04447737 -S 2.90920000 9.82576417 0.55755042 -0.47540657 0.37882421 0.41775721 -S 2.17839426 5.46210092 -0.98690901 -1.21642176 0.45908197 0.29373603 -S 2.03336350 9.69149495 2.63920186 -0.86621734 0.39107213 -0.06335198 -Li 5.63635313 2.39082224 -1.64911179 -0.04499895 -0.08467563 0.16881585 -Li 0.49096325 9.65621606 0.76398040 0.03482576 -0.03807142 0.03862290 -Li 5.18459152 4.59929169 0.55248984 -0.10904149 0.22486459 -0.03507374 -Li 5.19859248 10.05783005 -0.43164091 0.01298367 0.02068858 -0.02265484 -16 -Lattice="6.41163806 -2.8e-07 -2.8e-07 0.0 6.41163806 -2.8e-07 0.0 0.0 7.96867808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.58069023 stress="-0.06890304795165315 -0.0281716435966109 -0.02786009826913585 -0.0281716435966109 -0.014051139373609814 -0.00951701280123935 -0.02786009826913585 -0.00951701280123935 -0.08342722822484966" free_energy=-70.70363067 pbc="T T T" -Sc 2.66162965 1.03537691 2.99131871 -2.19196380 1.30820077 -0.66528946 -Sc 1.06860636 -0.00000005 5.31245203 0.00876096 -2.01687562 0.77587730 -Sc 2.67151588 1.06860625 -0.00000016 -1.35588523 -0.55694456 -2.08402894 -Sc 4.80872854 2.13721246 1.32811274 2.14798110 1.13847370 1.75503917 -S 5.87733491 4.27442514 5.97650812 1.33222058 0.67821929 -1.76596362 -S 0.53430315 4.27442537 3.98433883 0.29409979 1.35017896 0.26517545 -S 0.53430315 0.53430313 1.32811299 5.08853795 6.47714168 13.37976083 -S 5.87733491 4.27442514 0.66405604 -1.35421580 0.03548001 -0.01262935 -S 1.60290951 4.80872847 7.30462132 2.09933492 1.90116126 -0.78751505 -S 3.20581903 1.06860622 5.31245189 -0.33548993 -1.53182796 2.31929884 -S 4.27442539 2.67151569 3.98433874 0.68161193 0.67165889 -2.56530304 -S 4.27442539 3.20581884 7.30462127 -2.23049693 -1.23943444 0.76734104 -Li 5.34303170 0.53430292 3.32028230 0.62302113 -0.67164734 0.24140031 -Li 5.34303170 -0.00000023 7.30462137 -5.95547461 -0.76504618 -3.69552095 -Li 0.00000000 0.00000000 0.00000000 1.08861668 -5.63459188 -8.13502901 -Li 3.20581903 4.80872841 3.32028221 0.05934124 -1.14414658 0.20738648 -16 -Lattice="7.00907027 0.6099092 0.02444912 0.46947436 7.03840396 0.13833467 -0.00510326 0.22778984 8.26627823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.42300231 stress="-1.908390099009988e-05 -0.00014135283654739497 -7.794864709587454e-06 -0.00014135283654739497 1.4296825769784695e-05 -5.2786196541659086e-05 -7.794864709587454e-06 -5.2786196541659086e-05 0.0001270700229655979" free_energy=-89.5739322 pbc="T T T" -Sc 2.97168690 2.22293887 3.39565309 -0.01527988 0.05178323 -0.00306936 -Sc 1.28543298 -0.75479524 6.02996066 0.00069568 -0.00352600 -0.00566232 -Sc 2.67650460 1.29655016 -0.18821911 -0.00481031 -0.00510734 0.00476554 -Sc 6.06126919 3.72520566 1.53268969 -0.01854220 -0.01419697 -0.01714749 -S 6.81817662 5.61560269 5.44625107 0.00602401 0.00480077 -0.00203366 -S 0.99323463 5.73591498 3.80930161 0.01490000 -0.00988712 -0.00908929 -S 1.17730662 1.85478276 1.71565466 -0.01053760 -0.01461849 0.00737547 -S 6.18475417 5.83289874 0.62434557 0.02064689 0.00488562 0.01515942 -S 2.75724437 6.18515385 8.36880839 0.03658063 -0.01324660 -0.00281622 -S 2.77986813 1.20115379 5.58755159 -0.05036566 0.02474758 -0.00197066 -S 5.04462025 3.35790038 3.73747017 -0.00177854 -0.00347463 0.00617118 -S 4.90469458 2.17205988 8.64903541 -0.01663492 0.00212461 -0.00797666 -Li 5.83393516 0.87384977 2.80505543 -0.01933656 0.00696099 0.00863806 -Li 4.78148213 -0.14853782 6.74741062 -0.02275709 -0.01947526 0.01105723 -Li 0.13566854 -0.07653345 0.54610675 0.04260604 -0.03346391 0.04087748 -Li 4.15836516 5.57141888 3.79291291 0.03858951 0.02169351 -0.04427873 -16 -Lattice="7.00907027 0.6099092 0.02444912 0.46947436 7.03840396 0.13833467 -0.00510326 0.22778984 8.26627823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.42300231 stress="-1.908390099009988e-05 -0.00014135283654739497 -7.794864709587454e-06 -0.00014135283654739497 1.4296825769784695e-05 -5.2786196541659086e-05 -7.794864709587454e-06 -5.2786196541659086e-05 0.0001270700229655979" free_energy=-89.5739322 pbc="T T T" -Sc 2.97168690 2.22293887 3.39565309 -0.01527988 0.05178323 -0.00306936 -Sc 1.28543298 -0.75479524 6.02996066 0.00069568 -0.00352600 -0.00566232 -Sc 2.67650460 1.29655016 -0.18821911 -0.00481031 -0.00510734 0.00476554 -Sc 6.06126919 3.72520566 1.53268969 -0.01854220 -0.01419697 -0.01714749 -S 6.81817662 5.61560269 5.44625107 0.00602401 0.00480077 -0.00203366 -S 0.99323463 5.73591498 3.80930161 0.01490000 -0.00988712 -0.00908929 -S 1.17730662 1.85478276 1.71565466 -0.01053760 -0.01461849 0.00737547 -S 6.18475417 5.83289874 0.62434557 0.02064689 0.00488562 0.01515942 -S 2.75724437 6.18515385 8.36880839 0.03658063 -0.01324660 -0.00281622 -S 2.77986813 1.20115379 5.58755159 -0.05036566 0.02474758 -0.00197066 -S 5.04462025 3.35790038 3.73747017 -0.00177854 -0.00347463 0.00617118 -S 4.90469458 2.17205988 8.64903541 -0.01663492 0.00212461 -0.00797666 -Li 5.83393516 0.87384977 2.80505543 -0.01933656 0.00696099 0.00863806 -Li 4.78148213 -0.14853782 6.74741062 -0.02275709 -0.01947526 0.01105723 -Li 0.13566854 -0.07653345 0.54610675 0.04260604 -0.03346391 0.04087748 -Li 4.15836516 5.57141888 3.79291291 0.03858951 0.02169351 -0.04427873 -16 -Lattice="6.76941565 -3e-07 -3e-07 0.0 8.25275448 -3.6e-07 0.0 0.0 6.09420211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.85542845 stress="-0.018169303372723388 -0.006019242070318444 0.0016647697047708664 -0.006019242070318444 -0.024335200023410553 -0.017790964310643375 0.0016647697047708664 -0.017790964310643375 -0.020032194661518805" free_energy=-73.97885446 pbc="T T T" -Sc 0.14981773 1.47132450 5.49785127 -0.32373532 -1.73550797 -0.35930056 -Sc 6.20529770 7.56502469 3.55495061 -1.67115028 -0.27898673 0.22917583 -Sc 5.64117969 4.12637699 5.07850131 1.01677582 -0.66016719 0.92522808 -Sc 2.25647186 3.43864763 -0.00000025 -0.30818502 0.94425799 2.50739802 -S 0.56411795 -0.00000002 1.52355050 -0.73479145 0.10440094 -0.43891611 -S 2.25647186 6.18956576 0.50784979 -0.60235920 -1.71350712 -0.17296641 -S 5.07706174 6.18956564 5.58635146 1.19743966 3.16933098 0.67162289 -S 3.38470783 4.81410660 4.57065122 -0.86787944 -0.74061887 -1.66263596 -S 3.38470783 2.75091798 2.03140041 0.20679593 1.43323444 0.05210305 -S 5.07706174 0.68772929 1.52355027 0.16910223 -0.21552303 0.80755753 -S 3.38470783 -0.00000015 3.04710091 1.81617531 -0.54437857 0.56338408 -S 2.25647186 0.68772941 -0.00000013 1.09192556 1.37436187 -1.69916102 -Li 1.12823596 4.12637719 3.55495098 1.14357035 0.37308976 -0.87832771 -Li 5.07706174 4.81410653 2.53925046 -1.06156528 0.08929660 -0.92191983 -Li 3.94882577 2.06318845 4.57065132 -0.53708819 -1.27180711 -1.26827627 -Li 0.00000000 2.75091813 1.52355041 -0.53503068 -0.32747600 1.64503439 -16 -Lattice="6.76941565 -3e-07 -3e-07 0.0 8.25275448 -3.6e-07 0.0 0.0 6.09420211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.85542845 stress="-0.018169303372723388 -0.006019242070318444 0.0016647697047708664 -0.006019242070318444 -0.024335200023410553 -0.017790964310643375 0.0016647697047708664 -0.017790964310643375 -0.020032194661518805" free_energy=-73.97885446 pbc="T T T" -Sc 0.14981773 1.47132450 5.49785127 -0.32373532 -1.73550797 -0.35930056 -Sc 6.20529770 7.56502469 3.55495061 -1.67115028 -0.27898673 0.22917583 -Sc 5.64117969 4.12637699 5.07850131 1.01677582 -0.66016719 0.92522808 -Sc 2.25647186 3.43864763 -0.00000025 -0.30818502 0.94425799 2.50739802 -S 0.56411795 -0.00000002 1.52355050 -0.73479145 0.10440094 -0.43891611 -S 2.25647186 6.18956576 0.50784979 -0.60235920 -1.71350712 -0.17296641 -S 5.07706174 6.18956564 5.58635146 1.19743966 3.16933098 0.67162289 -S 3.38470783 4.81410660 4.57065122 -0.86787944 -0.74061887 -1.66263596 -S 3.38470783 2.75091798 2.03140041 0.20679593 1.43323444 0.05210305 -S 5.07706174 0.68772929 1.52355027 0.16910223 -0.21552303 0.80755753 -S 3.38470783 -0.00000015 3.04710091 1.81617531 -0.54437857 0.56338408 -S 2.25647186 0.68772941 -0.00000013 1.09192556 1.37436187 -1.69916102 -Li 1.12823596 4.12637719 3.55495098 1.14357035 0.37308976 -0.87832771 -Li 5.07706174 4.81410653 2.53925046 -1.06156528 0.08929660 -0.92191983 -Li 3.94882577 2.06318845 4.57065132 -0.53708819 -1.27180711 -1.26827627 -Li 0.00000000 2.75091813 1.52355041 -0.53503068 -0.32747600 1.64503439 -16 -Lattice="6.48740521 -2.8e-07 -2.8e-07 0.0 6.48740521 -2.8e-07 0.0 0.0 6.48740521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.96144175 stress="-0.09528651510578827 -0.020496140621252535 -0.013667555047124554 -0.020496140621252535 -0.0931483240939325 -0.02934199830386141 -0.013667555047124554 -0.02934199830386141 -0.09788596802872535" free_energy=-79.04261256 pbc="T T T" -Sc 6.47720487 4.38516744 3.88092407 -1.86504277 -1.67753300 0.54814985 -Sc 2.16246838 4.32493673 5.94678785 -0.84911646 -0.50506588 -1.52106328 -Sc 0.00000000 0.00000000 5.94678813 0.07880974 -0.00080732 0.83156548 -Sc 4.86555391 2.70308532 2.16246806 -0.30174048 2.26258261 -3.10035256 -Li 2.16246838 1.62185121 2.16246822 0.01525834 -0.53679753 0.21858455 -Li 3.78431968 1.08123406 -0.00000021 -0.25987902 0.11040465 -0.79972042 -Li 3.24370261 3.78431954 3.78431938 -0.51124464 0.72870937 -0.79694671 -Li 0.00000000 0.54061708 2.70308550 -0.04419525 -0.09994602 0.08110921 -S 4.32493683 4.86555372 5.40617059 3.56790565 1.30752389 -0.85879499 -S 2.16246838 3.78431959 1.62185105 1.61226495 -4.29686798 3.12684765 -S 1.62185130 5.94678806 3.78431936 0.82648082 0.95141042 3.02557100 -S 4.32493683 0.54061689 2.16246817 1.56320371 -1.16631734 -1.32060677 -S 3.24370261 1.62185116 4.32493662 -1.47734452 1.45044736 1.26507652 -S 5.40617099 2.16246815 4.32493650 2.70945985 -1.12429061 2.48115488 -S 0.00000000 4.86555391 1.62185109 -2.83773994 0.17670204 -2.37689889 -S 2.70308553 5.94678801 1.08123385 -2.22707999 2.41984533 -0.80367551 -16 -Lattice="6.48740521 -2.8e-07 -2.8e-07 0.0 6.48740521 -2.8e-07 0.0 0.0 6.48740521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.40535319 stress="-0.08872534824470209 -0.01019892798201041 -0.01950104946257371 -0.01019892798201041 -0.08897604330839577 -0.008189183414403247 -0.01950104946257371 -0.008189183414403247 -0.026457215702494916" free_energy=-91.4343467 pbc="T T T" -Sc 6.19876816 4.11543723 3.81134856 0.00312597 0.00084267 -0.00435347 -Sc 2.68586860 4.53518294 6.23137588 0.00224934 -0.00104288 -0.00006450 -Sc -0.21760781 -0.01744229 6.24345634 0.00085191 -0.00346690 0.00211351 -Sc 4.86853708 2.42271277 1.59911237 -0.00070004 -0.00030836 0.00082869 -Li 2.73021430 1.04063858 3.11241034 -0.00094259 0.00327191 0.00121151 -Li 3.17749306 1.00648776 -0.37435291 -0.00586792 0.00092111 0.00171826 -Li 3.05090289 4.69123091 3.17347533 0.00301021 0.00752005 -0.00462376 -Li 0.10971493 0.42334049 2.86684934 -0.00499162 -0.00006232 0.00438992 -S 4.48691605 5.60504460 4.80010152 0.00337336 -0.00212172 -0.00268291 -S 2.67091812 3.08996928 1.64435800 -0.00093100 0.00078211 0.00361547 -S 1.36593225 5.71212053 4.41333397 0.00208717 0.00047236 0.00076172 -S 4.59939098 0.11187939 1.59674919 -0.00142703 -0.00163590 0.00094621 -S 3.01860054 2.72530709 4.71272019 0.00209905 -0.00011090 0.00154165 -S 6.14344934 1.95894920 4.67732506 0.00012956 0.00016162 -0.00130604 -S -0.09357180 4.11701550 1.28473617 -0.00024989 -0.00413464 -0.00839804 -S 1.68734367 6.63727704 1.12160881 -0.00181649 -0.00108821 0.00430177 -16 -Lattice="7.07526482 0.50127736 -0.10971304 0.47014488 7.53165927 0.23026692 -0.0360302 0.2482914 6.54522515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-95.13077649 stress="-1.4758547648881034e-06 8.99320325421141e-07 1.5450718527923236e-05 8.99320325421141e-07 -1.2082687856432365e-06 2.7718542028047548e-06 1.5450718527923236e-05 2.7718542028047548e-06 -2.1647363686209645e-06" free_energy=-95.1308629 pbc="T T T" -Sc 7.01490254 5.15553294 4.06154641 -0.00055670 -0.00055346 0.00006373 -Sc 3.15254517 5.79278757 6.54006555 0.00057834 0.00027004 0.00040899 -Sc 6.71358021 0.80031673 5.80533790 -0.00025933 0.00021295 -0.00039578 -Sc 5.65471380 3.45097523 1.38751827 0.00111279 -0.00042251 -0.00056136 -Li 3.17599924 2.05959999 2.87494685 -0.00000489 0.00168297 -0.00123060 -Li 3.38904749 1.63255834 6.28853466 -0.00150887 0.00048084 -0.00028797 -Li 3.66770585 5.67193109 3.78366986 -0.00257704 0.00033966 0.00104232 -Li 0.15466156 0.21459915 2.59864566 0.00060409 -0.00067369 -0.00050274 -S 5.27814604 6.69695159 5.21009692 -0.00012329 -0.00080481 0.00000278 -S 3.55550969 4.26479749 2.07516921 0.00262666 0.00095435 -0.00007681 -S 1.55879810 6.45138679 4.62768075 -0.00052467 0.00014560 0.00087719 -S 5.25071236 1.06425574 1.21206720 0.00027879 -0.00039183 -0.00118424 -S 3.39181294 3.71632435 5.36023357 -0.00125281 0.00033168 0.00018587 -S 6.67579038 2.70118285 4.08347076 -0.00095501 -0.00030627 0.00035319 -S 7.18709734 5.30203225 1.66599393 0.00218509 -0.00146783 0.00056233 -S 1.72677148 0.21403328 0.81279729 0.00037686 0.00020233 0.00074310 -16 -Lattice="6.68247872 -1.77910033 -1.44563787 0.0 6.91525269 -1.44563787 0.0 0.0 7.06474265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.21126123 stress="-0.2208882429973853 0.03619423705049735 0.20057224046219213 0.03619423705049735 -0.04260536067235566 -0.018077634509195306 0.20057224046219213 -0.018077634509195306 -0.26793634953657663" free_energy=-44.27901645 pbc="T T T" -Sc 1.94097165 5.60998015 0.00625533 0.52193102 1.02233124 -1.18716166 -Sc 6.12560552 -1.63084198 -0.73643952 -73.94267099 18.64389441 95.58110110 -Sc 3.34123936 3.72061832 1.84579381 1.31722278 -0.70456060 2.13464204 -Sc 1.67061968 0.70776706 5.87366500 3.38804503 -0.77680241 0.51068359 -S 3.89811256 -1.03780852 -0.25456022 -1.45663705 -1.27603556 2.35881289 -S 4.45498584 1.69528842 2.55499215 -0.40283709 -0.26598401 -0.66952017 -S 0.55687320 2.73309696 4.57573805 0.27081506 0.58848252 -0.24884491 -S 1.11374648 4.31365176 1.73894456 1.18865013 0.36107553 -0.57690866 -S 5.56873224 2.55131378 0.89565582 -2.44067740 0.47781251 0.61187780 -S 4.45498584 0.54274628 5.15084607 -1.56769342 2.14878495 0.04696672 -S 6.12560552 -0.47829984 4.32117782 -1.34512887 -1.42522828 -3.59415741 -S 2.78436616 2.14006350 4.68258728 1.95086527 2.75021546 -1.04079579 -Li 3.89811256 3.57235996 -0.62959021 0.35975743 -0.59576120 -1.37750839 -Li 5.56873224 -0.90631257 1.61847476 -0.23853890 0.68447667 0.96391742 -Li 0.00000000 5.76271055 4.09385877 -0.88171390 -2.43576684 -1.89332338 -Li 0.00000000 0.00000000 0.00000000 73.27861090 -19.19693439 -91.61978118 -16 -Lattice="6.68247872 -1.77910033 -1.44563787 0.0 6.91525269 -1.44563787 0.0 0.0 7.06474265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.21126123 stress="-0.2208882429973853 0.03619423705049735 0.20057224046219213 0.03619423705049735 -0.04260536067235566 -0.018077634509195306 0.20057224046219213 -0.018077634509195306 -0.26793634953657663" free_energy=-44.27901645 pbc="T T T" -Sc 1.94097165 5.60998015 0.00625533 0.52193102 1.02233124 -1.18716166 -Sc 6.12560552 -1.63084198 -0.73643952 -73.94267099 18.64389441 95.58110110 -Sc 3.34123936 3.72061832 1.84579381 1.31722278 -0.70456060 2.13464204 -Sc 1.67061968 0.70776706 5.87366500 3.38804503 -0.77680241 0.51068359 -S 3.89811256 -1.03780852 -0.25456022 -1.45663705 -1.27603556 2.35881289 -S 4.45498584 1.69528842 2.55499215 -0.40283709 -0.26598401 -0.66952017 -S 0.55687320 2.73309696 4.57573805 0.27081506 0.58848252 -0.24884491 -S 1.11374648 4.31365176 1.73894456 1.18865013 0.36107553 -0.57690866 -S 5.56873224 2.55131378 0.89565582 -2.44067740 0.47781251 0.61187780 -S 4.45498584 0.54274628 5.15084607 -1.56769342 2.14878495 0.04696672 -S 6.12560552 -0.47829984 4.32117782 -1.34512887 -1.42522828 -3.59415741 -S 2.78436616 2.14006350 4.68258728 1.95086527 2.75021546 -1.04079579 -Li 3.89811256 3.57235996 -0.62959021 0.35975743 -0.59576120 -1.37750839 -Li 5.56873224 -0.90631257 1.61847476 -0.23853890 0.68447667 0.96391742 -Li 0.00000000 5.76271055 4.09385877 -0.88171390 -2.43576684 -1.89332338 -Li 0.00000000 0.00000000 0.00000000 73.27861090 -19.19693439 -91.61978118 +Lattice="5.54471786 -3.20124478 -2.8e-07 0.0 6.40248892 -2.8e-07 0.0 0.0 4.62957476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3053245544433594 pbc="T T T" +Li 4.36517162 0.77685355 4.48083764 -0.50146341 -0.63341492 3.30798817 +Li 3.45682286 -0.42770183 2.22608976 5.98760557 2.89744806 -3.45913768 +Li 4.18408474 2.47128407 1.83937708 1.18621087 -1.52159905 -8.10036659 +S 1.10894357 1.92074674 2.77774497 -10.66446400 9.53212929 6.88267374 +S 1.10894357 4.48174231 1.85183013 -20.21502304 -14.91201401 -22.61285400 +S 2.77235893 3.52136907 2.77774509 5.82201099 -9.85175610 2.04990125 +S 1.10894357 0.00000006 2.31478799 5.68249083 0.90824759 -5.21155691 +S 4.99024607 -1.60062194 1.85183052 -3.59108615 24.44839096 -21.75864220 +S 4.99024607 0.96037363 2.77774559 0.14436352 -2.33990383 0.49418798 +Sc 2.77235893 1.60062239 2.31478752 8.45855236 -9.06979942 -4.52116442 +Sc 2.21788714 -1.28049766 2.77774544 14.84613514 18.50832558 24.72429085 +Sc 4.99024607 -2.88111973 2.77774544 -7.15532970 -17.96605682 28.20469093 12 -Lattice="4.24912139 -1.9e-07 -1.9e-07 0.0 4.61957032 -2e-07 0.0 0.0 7.00495604" Properties=species:S:1:pos:R:3:forces:R:3 energy=119.91590959 stress="-2.3810133408482703 -0.09371500712264046 0.02386287539316964 -0.09371500712264046 -2.16763677048033 -0.0861908758230708 0.02386287539316964 -0.0861908758230708 -1.912514527973819" free_energy=119.86228572 pbc="T T T" -Li 1.86629510 1.69428877 3.72501789 10.33043840 -7.45505326 7.68319259 -Li 4.13324258 3.72249370 3.41217784 3.54504570 9.00885603 -4.06512678 -Li 1.88311206 4.28825789 2.66756846 3.09725190 8.44101766 -11.14028314 -S 3.82420925 1.38587125 2.80198268 -43.64063435 0.80765598 -38.77366955 -S 2.54947283 3.69565637 4.20297391 22.04912145 -19.55380199 22.40056504 -S 0.42491214 0.92391409 4.20297371 14.98486177 -17.79459323 66.79691780 -S 3.82420925 2.30978531 4.20297391 -3.92850820 12.13215584 30.18966367 -S 2.97438497 2.77174234 2.80198265 -1.87290175 8.50090537 -25.18516469 -S 1.27473642 2.77174223 2.80198259 -14.98620582 -4.00934093 -60.24082755 -Sc 2.97438497 0.46195718 4.20297375 -6.99583121 32.89257320 13.61534153 -Sc 0.84982428 0.92391412 2.80198248 53.91905583 -25.55566046 -52.24718985 -Sc 1.27473642 3.23369926 4.20297385 -36.50169372 2.58528579 50.96658094 -12 -Lattice="4.24912139 -1.9e-07 -1.9e-07 0.0 4.61957032 -2e-07 0.0 0.0 7.00495604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.25194663 stress="-0.8595012268075658 -0.001097417405280865 0.014896362099006858 -0.001097417405280865 -1.0251709177667712 -0.020047130886207975 0.014896362099006858 -0.020047130886207975 -0.16989120249681777" free_energy=-32.3573572 pbc="T T T" -Li 1.65800122 2.04640292 3.21031095 -0.00578271 -0.00785773 0.00138578 -Li 4.16297109 4.30615765 3.17856806 -0.00071640 -0.00640622 0.00153787 -Li 2.01031308 4.32008986 3.06027490 -0.00193036 -0.00333889 0.00080067 -S 3.05780151 1.09843825 1.83475506 0.00107937 -0.00315831 0.00367515 -S 2.98879268 3.01149485 5.44759896 0.00026154 0.00551770 -0.00257757 -S 0.93661607 0.39654050 5.54182339 0.00022911 0.00315402 0.00086562 -S 4.11742837 1.72394377 5.43682506 0.00250129 0.00904696 0.00118604 -S 3.12069348 3.35273760 1.46571300 0.00287296 -0.00767488 0.00017839 -S 0.97455345 3.37551518 1.37132006 0.00270952 0.00001407 -0.00408140 -Sc 2.88590072 0.32813026 5.39878855 0.00061764 0.00455474 0.00079061 -Sc 0.88768896 1.08998226 0.70664230 -0.00117230 0.00085396 0.00000839 -Sc 1.05275964 3.13388953 5.37494336 -0.00066964 0.00529458 -0.00376955 -12 -Lattice="5.51030744 -0.35896487 -0.04975484 -0.32756703 5.97116706 0.30732113 -0.05385872 0.31402388 8.77946911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.06773305 stress="8.156223121939591e-05 0.000232033400795958 0.00018961219759174258 0.000232033400795958 -0.00015965305989315806 0.00016133724999115902 0.00018961219759174258 0.00016133724999115902 0.00021778613885014195" free_energy=-61.21216718 pbc="T T T" -Li 2.75945174 2.72117621 3.60027972 0.05607274 -0.02584404 0.03387710 -Li 4.84653230 5.19842714 3.82070003 0.07015565 -0.02690445 0.06646586 -Li 2.22246341 5.52602632 3.58746397 0.03390937 -0.04751221 -0.01096577 -S 3.72013081 1.24014762 2.07466646 0.00768724 -0.03591861 0.01570256 -S 3.37977945 4.28202392 7.59053502 -0.00377453 0.08241359 -0.03105859 -S 1.67725079 0.72609178 7.98461120 -0.08197931 0.02336016 -0.06141393 -S 5.07312824 2.09659083 6.99914421 -0.07244443 0.06512226 0.00978149 -S 3.61993009 4.24469297 2.15330539 0.06832856 -0.03334808 0.01981331 -S 0.68990881 4.30429643 2.29972667 -0.01567939 -0.01932554 -0.03109868 -Sc 3.43162557 0.48927292 6.44736566 -0.05312437 0.05587674 -0.04971263 -Sc 0.97912858 1.35687998 1.19817950 0.02868322 -0.06341366 0.01705580 -Sc 1.39984805 3.77457843 6.46688894 -0.03783475 0.02549384 0.02155349 -4 -Lattice="6.29527732 -2.18473985 -2.31483202 0.0 2.68166366 1.44350856 0.0 0.0 4.18702966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.24110026 stress="-0.03520328228347096 -0.028225144545811615 0.030840837519728215 -0.028225144545811615 -0.016520672069714425 -0.01882331751598107 0.030840837519728215 -0.01882331751598107 -0.29538280417779017" free_energy=-19.25934629 pbc="T T T" -Sc 0.51356079 0.01399086 0.03391969 0.12026425 0.27872996 -0.74406157 -Li 2.52604505 0.37687928 2.59150166 0.51399828 -0.33456990 -0.80228874 -S 4.20323171 -1.02677077 1.77521541 -0.53950505 -0.42760944 0.39067812 -S 0.00000000 0.00000000 2.09351483 -0.09475749 0.48344939 1.15567220 -4 -Lattice="6.29527732 -2.18473985 -2.31483202 0.0 2.68166366 1.44350856 0.0 0.0 4.18702966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.62637052 stress="-0.05068381012166621 -0.0054401842448854685 -0.0035101836195761326 -0.0054401842448854685 -0.04645321151474388 -0.05268465638192391 -0.0035101836195761326 -0.05268465638192391 -0.08789465154577296" free_energy=-22.65392931 pbc="T T T" -Sc 0.79029331 0.52369029 0.25221089 0.00178253 -0.00554405 0.00037739 -Li 3.76381669 0.26388183 1.60514275 0.00289160 0.00768806 -0.01813580 -S 2.99390446 0.85203125 3.71032830 -0.00461739 0.00942070 -0.01239638 -S 5.99010028 -1.77858017 0.05514619 -0.00005673 -0.01156471 0.03015479 -4 -Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.18423788 stress="-0.34565112767871947 0.10483857218321482 0.13342185784315247 0.10483857218321482 -0.2835639940015782 -0.01212001947719346 0.13342185784315247 -0.01212001947719346 -0.10296436275398184" free_energy=-17.1845002 pbc="T T T" -Sc 3.65964232 0.07583102 1.95374031 13.95569308 -5.55801075 -4.81818577 -Li 2.72852253 3.11411718 2.58529883 -0.83186378 -0.13630091 1.25514294 -S 2.20547677 1.12415424 2.40862897 -13.42119411 6.54995855 5.45401583 -S 0.00000000 3.37574388 1.69695195 0.29736482 -0.85564689 -1.89097299 -4 -Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.05850388 stress="-0.03013415280388543 -0.0563755607137118 -0.012648432081028156 -0.0563755607137118 -0.04551126829799263 -0.018837384910116897 -0.012648432081028156 -0.018837384910116897 0.0162393857407609" free_energy=-22.11052723 pbc="T T T" -Sc 3.77402824 0.40459790 1.57570759 0.00379305 0.00751319 0.00112888 -Li 2.55949749 2.89056937 2.66992110 0.00260175 -0.00480087 -0.00164401 -S 2.04985571 0.83268309 3.41941817 0.00085982 -0.00560959 -0.00383970 -S 0.21026014 3.56199593 0.97957322 -0.00725462 0.00289727 0.00435483 -4 -Lattice="4.00805466 -1.31954379 -1.0350004 0.0 4.21967985 -1.0350004 0.0 0.0 4.3447582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.05850388 stress="-0.03013415280388543 -0.0563755607137118 -0.012648432081028156 -0.0563755607137118 -0.04551126829799263 -0.018837384910116897 -0.012648432081028156 -0.018837384910116897 0.0162393857407609" free_energy=-22.11052723 pbc="T T T" -Sc 3.77402824 0.40459790 1.57570759 0.00379305 0.00751319 0.00112888 -Li 2.55949749 2.89056937 2.66992110 0.00260175 -0.00480087 -0.00164401 -S 2.04985571 0.83268309 3.41941817 0.00085982 -0.00560959 -0.00383970 -S 0.21026014 3.56199593 0.97957322 -0.00725462 0.00289727 0.00435483 -4 -Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.70872823 stress="-0.26910468922877945 0.00879218210846583 -0.06965173797398105 0.00879218210846583 -0.2687517482779137 0.00458681633759613 -0.06965173797398105 0.00458681633759613 -0.12452862948429314" free_energy=-20.70872823 pbc="T T T" -Sc 3.02005306 2.94739280 2.46108528 -1.93764662 -0.16650990 -2.85188796 -Li 1.47713157 0.66826044 2.26066824 -3.18833120 0.50933167 0.23821856 -S 0.79947766 2.78143407 2.77056825 2.20664377 -0.22084616 6.03496643 -S 3.39089332 0.84016786 1.93633420 2.91933405 -0.12197561 -3.42129704 -4 -Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.44735599 stress="-0.057230156101151876 -3.7986074200490544e-06 0.0100392156589881 -3.7986074200490544e-06 -0.1030972640441615 -7.351379896006033e-05 0.0100392156589881 -7.351379896006033e-05 -0.027273599896983344" free_energy=-23.447356 pbc="T T T" -Sc 3.21874494 2.86019565 2.46249665 -0.00055605 -0.00380107 -0.00267335 -Li 1.16651059 0.75867750 2.28870699 0.00568750 0.00129752 0.00733461 -S 0.96940083 2.85854298 3.26159089 -0.00058295 0.00623639 -0.00302774 -S 3.33289925 0.75983905 1.41586149 -0.00454850 -0.00373283 -0.00163353 -4 -Lattice="3.76765925 -1.2e-07 1.07735223 0.0 4.2008388 -1.8e-07 0.0 0.0 4.83358566" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.44735599 stress="-0.057230156101151876 -3.7986074200490544e-06 0.0100392156589881 -3.7986074200490544e-06 -0.1030972640441615 -7.351379896006033e-05 0.0100392156589881 -7.351379896006033e-05 -0.027273599896983344" free_energy=-23.447356 pbc="T T T" -Sc 3.21874494 2.86019565 2.46249665 -0.00055605 -0.00380107 -0.00267335 -Li 1.16651059 0.75867750 2.28870699 0.00568750 0.00129752 0.00733461 -S 0.96940083 2.85854298 3.26159089 -0.00058295 0.00623639 -0.00302774 -S 3.33289925 0.75983905 1.41586149 -0.00454850 -0.00373283 -0.00163353 -4 -Lattice="3.04796888 -0.95578679 -0.77093895 0.0 4.92195128 2.73240467 0.0 0.0 5.70459993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.46805674 stress="-0.008964535821792465 0.028492219320493038 0.024147907663689214 0.028492219320493038 0.0033451251568780856 0.044436119249106946 0.024147907663689214 0.044436119249106946 0.03138453913083089" free_energy=-20.48148903 pbc="T T T" -Sc 2.27561061 0.09143836 5.28418522 -0.20965482 -0.53877092 0.58269849 -Li 0.30479689 3.29484702 4.13499690 0.61421900 -0.62863653 -0.71246356 -S 0.60959378 2.89823058 1.65701034 0.41925575 0.48924530 -0.04023325 -S 2.59077355 4.01168712 4.42797114 -0.82381994 0.67816215 0.16999832 -4 -Lattice="3.04796888 -0.95578679 -0.77093895 0.0 4.92195128 2.73240467 0.0 0.0 5.70459993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.75836185 stress="0.036009766289806545 0.009133717412936051 0.040001950439146 0.009133717412936051 0.07848284525411045 0.04197311994630249 0.040001950439146 0.04197311994630249 0.06847020127857305" free_energy=-19.81253251 pbc="T T T" -Sc 2.58323178 0.37144450 4.70347582 0.00220766 -0.00080716 0.00163592 -Li 1.06531996 3.30645609 3.60151086 -0.00082184 -0.00117281 -0.00162491 -S 1.95070127 2.19148018 1.67027751 0.00422302 -0.00535433 0.00201289 -S 0.18152182 4.42682226 5.52889938 -0.00560884 0.00733430 -0.00202390 -4 -Lattice="2.70328561 -0.71969876 -0.76539605 0.62974572 4.62989531 3.42851575 0.19399213 0.52364294 5.7281217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.85603449 stress="-4.686174983786157e-06 -4.398341548936925e-06 1.2783609331269054e-06 -4.398341548936925e-06 -3.404649605532429e-06 -8.32742771726257e-06 1.2783609331269054e-06 -8.32742771726257e-06 1.265192597173117e-05" free_energy=-19.91705562 pbc="T T T" -Sc 2.60639345 0.93212473 4.89275497 0.00070347 0.00040166 0.00017457 -Li 1.47281679 3.34492137 4.12540390 -0.00036017 0.00031038 -0.00053621 -S 2.23542401 2.24052032 2.35427030 0.00046949 -0.00078583 0.00031637 -S 0.71007331 4.44822340 5.89705373 -0.00081278 0.00007379 0.00004528 -4 -Lattice="4.03870588 -1.8e-07 -1.8e-07 0.0 4.03870588 -1.8e-07 0.0 0.0 4.03870588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.33521557 stress="-0.24315660143353904 -0.008805750163147056 -0.06758700183499769 -0.008805750163147056 -0.26473606164482116 -0.021223710999490827 -0.06758700183499769 -0.021223710999490827 -0.10445498296338641" free_energy=-16.37180446 pbc="T T T" -Sc 1.71231582 3.69179510 3.13856384 5.42478565 1.35640892 5.55407480 -Li 2.19429033 2.17459193 1.57655218 1.92897313 -1.41083557 -2.00915523 -S 3.93543835 3.74317966 2.12601151 -7.12363516 -1.15898172 -4.74231366 -S 0.40387059 1.61548237 2.42322360 -0.23012362 1.21340837 1.19739408 -4 -Lattice="4.03870588 -1.8e-07 -1.8e-07 0.0 4.03870588 -1.8e-07 0.0 0.0 4.03870588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32925709 stress="0.02511280380555657 1.7075102485479984e-05 0.0002870285235908493 1.7075102485479984e-05 -0.3569595851638581 1.5361602260623877e-06 0.0002870285235908493 1.5361602260623877e-06 0.0032494635687546295" free_energy=-18.40371878 pbc="T T T" -Sc 2.06312282 4.32099917 3.47079251 -0.00653165 -0.00214152 0.00562317 -Li 2.05977396 2.30146651 1.47309916 0.00578341 0.00045860 0.00095220 -S 4.08107501 3.30921089 2.16008184 0.00122190 0.00195605 -0.00589456 -S 0.04194325 1.29337250 2.16037766 -0.00047366 -0.00027313 -0.00068081 -4 -Lattice="3.32356714 0.00670498 0.00036803 0.00592679 6.00837524 -0.00380748 0.00028623 0.00227231 3.35263548" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.5635959 stress="1.1201087175419607e-05 -2.105835247000004e-06 2.2942458105303042e-05 -2.105835247000004e-06 -3.1084587899636394e-07 4.034723710281218e-06 2.2942458105303042e-05 4.034723710281218e-06 -3.297651414587412e-06" free_energy=-22.59141264 pbc="T T T" -Sc 1.69715026 0.42513835 3.18756686 -0.00002298 -0.00005072 -0.00007711 -Li 1.69993804 3.42863132 1.47514442 0.00002848 -0.00008676 0.00084692 -S 0.03231708 5.05691557 1.50959863 -0.00007972 -0.00031982 -0.00049434 -S 0.04403048 1.79262177 1.51187969 0.00007422 0.00045731 -0.00027547 -4 -Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.54374913 stress="-0.4460422634635414 -0.040970617800691354 0.036952520784155486 -0.040970617800691354 -0.3617192387195268 -0.05824857830805267 0.036952520784155486 -0.05824857830805267 -0.04656023334228396" free_energy=-15.55654821 pbc="T T T" -Sc 2.06020593 0.75913329 2.18309709 -12.68133388 -2.28097271 4.75084737 -Li 0.72586959 2.67593896 2.21026994 -1.10545943 1.38512586 0.19506077 -S 3.79945857 1.47454392 1.96564569 15.57371820 1.00744566 -0.04219359 -S 2.85262936 3.23013937 1.64904039 -1.78692489 -0.11159881 -4.90371455 -4 -Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.19259261 stress="-0.05437731923494062 0.032622940324707556 -0.006172023422150787 0.032622940324707556 -0.12434200402358038 0.004498157204666658 -0.006172023422150787 0.004498157204666658 -0.01215983692251865" free_energy=-23.19264588 pbc="T T T" -Sc 2.25428383 1.06930984 3.14277431 -0.00467320 -0.00591906 0.00460833 -Li 0.12447530 2.77930256 2.37214685 0.00073953 0.00298696 -0.00144518 -S 4.53884470 1.29293214 2.08258055 -0.00259703 0.00551379 -0.00258438 -S 2.52055958 2.99821104 0.41055139 0.00653070 -0.00258169 -0.00057877 -4 -Lattice="4.0751848 0.50778572 0.58528643 0.0 4.1066991 0.58528643 0.0 0.0 4.14819692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.19259261 stress="-0.05437731923494062 0.032622940324707556 -0.006172023422150787 0.032622940324707556 -0.12434200402358038 0.004498157204666658 -0.006172023422150787 0.004498157204666658 -0.01215983692251865" free_energy=-23.19264588 pbc="T T T" -Sc 2.25428383 1.06930984 3.14277431 -0.00467320 -0.00591906 0.00460833 -Li 0.12447530 2.77930256 2.37214685 0.00073953 0.00298696 -0.00144518 -S 4.53884470 1.29293214 2.08258055 -0.00259703 0.00551379 -0.00258438 -S 2.52055958 2.99821104 0.41055139 0.00653070 -0.00258169 -0.00057877 -4 -Lattice="3.58496077 -1.6e-07 -1.6e-07 0.0 3.58496077 -1.6e-07 0.0 0.0 3.58496077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.58305608 stress="-1.428283556564053 0.036873391018838665 0.03824574982838247 0.036873391018838665 -1.452512169431102 0.06648341203906301 0.03824574982838247 0.06648341203906301 -0.2795790254612109" free_energy=-3.59614408 pbc="T T T" -Li 1.33948485 3.41302370 2.84439725 -0.75496041 -5.05346650 4.79122511 -S 2.73964337 2.50709663 1.44659489 4.52539395 3.17294926 -1.95315941 -S 0.41609991 1.11747151 1.88489078 -4.09945451 6.05240426 5.54885040 -Sc 2.15097646 0.71699224 1.43398443 0.32902097 -4.17188702 -8.38691610 -4 -Lattice="4.48030336 -2e-07 -2e-07 0.0 4.48030336 -2e-07 0.0 0.0 4.48030336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.50247898 stress="-0.1046714976943446 -0.018984067190303117 0.03935221390168472 -0.018984067190303117 -0.12330744469442705 -0.010621163715085964 0.03935221390168472 -0.010621163715085964 0.016196759859747917" free_energy=-18.50437203 pbc="T T T" -Sc 1.36933268 0.21778766 2.53381381 1.95718706 -3.36979498 -1.10900388 -S 1.79212134 2.24015160 3.13621217 -0.02486631 2.05079905 0.21626999 -S 4.03227302 4.03227284 3.58424233 -2.49257090 0.66302106 1.76916053 -Na 3.58424255 1.79212127 1.34409099 0.56025015 0.65597487 -0.87642664 -4 -Lattice="4.48030336 -2e-07 -2e-07 0.0 4.48030336 -2e-07 0.0 0.0 4.48030336" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.24581673 stress="-0.027686351607010044 3.7823545302852545e-09 -0.00013680975440182882 3.7823545302852545e-09 -0.02762264014806426 -2.8372964259896407e-06 -0.00013680975440182882 -2.8372964259896407e-06 -0.027333039404939995" free_energy=-21.24581673 pbc="T T T" -Sc 1.57043979 -0.16946669 3.21067430 0.00738214 -0.00021704 -0.00603961 -S 1.57778551 2.07067110 2.25711157 -0.00651241 -0.00013012 -0.00422299 -S 3.81101154 4.31064790 4.16240616 0.00558286 0.00017451 0.00592615 -Na 3.81873276 2.07048108 0.96816722 -0.00645258 0.00017264 0.00433645 -4 -Lattice="4.58085858 -3e-07 0.00047392 -1e-07 4.58062912 9.8e-06 0.00047744 1.007e-05 4.56401718" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.42479041 stress="0.0025241384236281573 2.6251787383464985e-08 -9.938123421155342e-05 2.6251787383464985e-08 0.0024954888044762566 -2.308097591733377e-06 -9.938123421155342e-05 -2.308097591733377e-06 -0.012282740794316302" free_energy=-21.42479043 pbc="T T T" -Sc 1.60623314 4.40736857 3.27064923 0.00850079 -0.00023460 -0.00392427 -S 1.61325136 2.11703973 2.29866504 -0.00905012 -0.00015206 0.19271216 -S 3.89717138 4.40718881 4.24144242 0.00551579 0.00022979 -0.19238425 -Na 3.90434188 2.11685213 0.98680032 -0.00496646 0.00015686 0.00359635 -4 -Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.52642947 stress="-0.35044848443715354 -0.02003120984500138 0.05293822479924182 -0.02003120984500138 -0.7422250933459634 0.16718494998151456 0.05293822479924182 0.16718494998151456 -0.27128035995992483" free_energy=-11.54850586 pbc="T T T" -Li 0.07521101 1.72368202 3.24392738 -3.19146398 0.44751023 1.81776858 -S 1.72835164 1.37425373 2.24279836 5.00451635 5.19436034 -7.68374080 -S 1.01735789 3.27790201 2.32717156 -5.39745885 -3.62104509 7.15969679 -Sc 3.20264138 3.14023348 2.12501544 3.58440648 -2.02082547 -1.29372457 -4 -Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.03618578 stress="-0.10042089124959476 0.054329796334524075 0.02299515093510969 0.054329796334524075 -0.12475243650740457 0.026947763367338236 0.02299515093510969 0.026947763367338236 -0.1342619126052348" free_energy=-22.04791828 pbc="T T T" -Li -0.85326789 1.17697851 2.98323375 -0.00180768 -0.00390132 -0.00557415 -S 2.05534926 1.45216515 1.72455286 0.00183019 0.00401033 0.00489420 -S 1.06112469 3.55212802 3.33189358 -0.00348630 -0.00378179 -0.00458120 -Sc 3.76035590 3.33479957 1.89923261 0.00346378 0.00367278 0.00526115 -4 -Lattice="3.55849042 0.94000676 1.27710392 0.0 3.27746771 -0.71168485 0.0 0.0 4.77442516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.03618578 stress="-0.10042089124959476 0.054329796334524075 0.02299515093510969 0.054329796334524075 -0.12475243650740457 0.026947763367338236 0.02299515093510969 0.026947763367338236 -0.1342619126052348" free_energy=-22.04791828 pbc="T T T" -Li -0.85326789 1.17697851 2.98323375 -0.00180768 -0.00390132 -0.00557415 -S 2.05534926 1.45216515 1.72455286 0.00183019 0.00401033 0.00489420 -S 1.06112469 3.55212802 3.33189358 -0.00348630 -0.00378179 -0.00458120 -Sc 3.76035590 3.33479957 1.89923261 0.00346378 0.00367278 0.00526115 -4 -Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.35675918 stress="-0.26104416035053907 -0.010711365861418517 -0.046423453497193866 -0.010711365861418517 -0.21290301463747338 -0.09264227658988444 -0.046423453497193866 -0.09264227658988444 -0.1366406798962573" free_energy=-18.37097241 pbc="T T T" -Li 2.33697891 0.72667011 4.19684518 -0.82655500 -0.96654016 0.62543622 -S 0.67331785 2.84548128 1.63924136 0.75242461 1.46122305 1.40151431 -S 3.11384292 2.29216836 1.56647467 -0.93391675 -1.12252883 -0.79405452 -Sc 0.73375561 0.55448152 2.34701137 1.00804714 0.62784595 -1.23289602 -4 -Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52431336 stress="-0.2629385312897958 0.02529073800850209 -0.03985502148827761 0.02529073800850209 -0.18915116853888372 -0.0754042928735763 -0.03985502148827761 -0.0754042928735763 -0.1796227484809395" free_energy=-18.57695296 pbc="T T T" -Li 2.04602903 0.92640999 4.16303266 0.00155159 -0.00029806 0.00065824 -S 0.92771224 2.86398519 1.71780964 -0.00131123 0.00073137 -0.00017430 -S 3.14147898 2.07990974 1.56125525 0.00067330 0.00041765 0.00052651 -Sc 0.74267507 0.54849632 2.30747502 -0.00091366 -0.00085095 -0.00101045 -4 -Lattice="3.66877807 0.88535999 1.21519275 0.0 3.77409523 1.21519275 0.0 0.0 3.96490709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52431336 stress="-0.2629385312897958 0.02529073800850209 -0.03985502148827761 0.02529073800850209 -0.18915116853888372 -0.0754042928735763 -0.03985502148827761 -0.0754042928735763 -0.1796227484809395" free_energy=-18.57695296 pbc="T T T" -Li 2.04602903 0.92640999 4.16303266 0.00155159 -0.00029806 0.00065824 -S 0.92771224 2.86398519 1.71780964 -0.00131123 0.00073137 -0.00017430 -S 3.14147898 2.07990974 1.56125525 0.00067330 0.00041765 0.00052651 -Sc 0.74267507 0.54849632 2.30747502 -0.00091366 -0.00085095 -0.00101045 -16 -Lattice="7.09160344 -2.7e-07 0.9349411 0.0 6.0688545 -2.7e-07 0.0 0.0 8.579709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.67909981 stress="-0.013108359451352695 -0.0022596587873016604 -0.007774776718299746 -0.0022596587873016604 -0.029838781997785595 -0.009249019295139126 -0.007774776718299746 -0.009249019295139126 7.003260348660806e-06" free_energy=-75.77495281 pbc="T T T" -Sc 4.41295029 5.76572749 4.74167182 0.84368736 -0.55053104 0.98249915 -Sc 2.95483479 3.54016499 6.10936467 -1.84146644 3.31961446 -0.42199856 -Sc 3.54580172 -0.00000014 1.89742208 -0.48715355 0.70958583 -0.59107514 -Sc 5.90966951 1.51721340 2.92404476 1.26309065 -0.44605810 0.13414510 -S 5.90966951 -0.00000022 0.77911758 -2.56668021 -0.00023093 0.76079454 -S 1.18193393 1.51721358 0.87079917 1.33733961 -1.26736367 0.22021155 -S 0.59096693 4.04590300 7.22766905 1.15995973 -0.01199402 -0.41858095 -S 1.18193393 2.02295143 6.59060518 -1.68194144 0.34755656 0.46260566 -S 0.59096693 3.54016508 2.93781457 -0.35581230 1.03334083 0.74551774 -S 5.31870258 3.54016490 6.42101170 -0.55376937 2.06498881 -0.34048566 -S 3.54580172 1.51721349 6.18727651 2.99125009 -7.19613663 -0.83546840 -S 1.18193393 1.51721358 3.01572642 -0.13930636 0.25426816 -0.40645821 -Li 4.13676865 4.55164072 8.41011538 0.94796154 -0.28214849 -0.46576590 -Li 6.50063651 0.50573761 6.57683535 -0.44649574 0.37137168 0.75804843 -Li 5.90966951 4.04590280 2.20906893 0.63923104 0.98150889 -0.40151920 -Li 1.77290086 5.56311658 5.23856525 -1.10989461 0.67222766 -0.18247015 -16 -Lattice="7.09160344 -2.7e-07 0.9349411 0.0 6.0688545 -2.7e-07 0.0 0.0 8.579709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.67909981 stress="-0.013108359451352695 -0.0022596587873016604 -0.007774776718299746 -0.0022596587873016604 -0.029838781997785595 -0.009249019295139126 -0.007774776718299746 -0.009249019295139126 7.003260348660806e-06" free_energy=-75.77495281 pbc="T T T" -Sc 4.41295029 5.76572749 4.74167182 0.84368736 -0.55053104 0.98249915 -Sc 2.95483479 3.54016499 6.10936467 -1.84146644 3.31961446 -0.42199856 -Sc 3.54580172 -0.00000014 1.89742208 -0.48715355 0.70958583 -0.59107514 -Sc 5.90966951 1.51721340 2.92404476 1.26309065 -0.44605810 0.13414510 -S 5.90966951 -0.00000022 0.77911758 -2.56668021 -0.00023093 0.76079454 -S 1.18193393 1.51721358 0.87079917 1.33733961 -1.26736367 0.22021155 -S 0.59096693 4.04590300 7.22766905 1.15995973 -0.01199402 -0.41858095 -S 1.18193393 2.02295143 6.59060518 -1.68194144 0.34755656 0.46260566 -S 0.59096693 3.54016508 2.93781457 -0.35581230 1.03334083 0.74551774 -S 5.31870258 3.54016490 6.42101170 -0.55376937 2.06498881 -0.34048566 -S 3.54580172 1.51721349 6.18727651 2.99125009 -7.19613663 -0.83546840 -S 1.18193393 1.51721358 3.01572642 -0.13930636 0.25426816 -0.40645821 -Li 4.13676865 4.55164072 8.41011538 0.94796154 -0.28214849 -0.46576590 -Li 6.50063651 0.50573761 6.57683535 -0.44649574 0.37137168 0.75804843 -Li 5.90966951 4.04590280 2.20906893 0.63923104 0.98150889 -0.40151920 -Li 1.77290086 5.56311658 5.23856525 -1.10989461 0.67222766 -0.18247015 -4 -Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.90370459 stress="-0.723135862169485 0.223908796385303 0.06339875831497342 0.223908796385303 -0.5174899540076974 0.03962543241225156 0.06339875831497342 0.03962543241225156 -0.05903092090607044" free_energy=-11.93471963 pbc="T T T" -Li 2.21812091 2.04341229 5.06282403 1.47361013 4.74033495 -0.54877119 -S 0.31027765 2.93572684 1.94654159 2.18952874 3.76411876 0.03694819 -S 0.13644720 1.02642676 1.98620024 -16.00082137 1.86578406 0.25200100 -Sc 1.89249100 0.40041572 1.91639195 12.33768250 -10.37023777 0.25982200 -4 -Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.49207079 stress="-0.23123592595241546 0.06337612504874719 -0.008051371660609367 0.06337612504874719 -0.3506338922668169 0.0017518116377197859 -0.008051371660609367 0.0017518116377197859 -0.29413921886133165" free_energy=-19.49248639 pbc="T T T" -Li 2.19540247 2.09571792 5.32560069 0.00326881 -0.00041243 0.00198692 -S 0.75065822 3.38577214 1.95068190 -0.00151353 0.00103785 -0.00175136 -S -0.56334238 0.94324188 1.82450098 0.00122297 0.00222655 0.00049828 -Sc 2.17461845 -0.01875034 1.81117425 -0.00297825 -0.00285198 -0.00073384 -4 -Lattice="3.784982 0.80083143 1.76100257 0.0 3.98411894 1.85115532 0.0 0.0 3.45296888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.49207079 stress="-0.23123592595241546 0.06337612504874719 -0.008051371660609367 0.06337612504874719 -0.3506338922668169 0.0017518116377197859 -0.008051371660609367 0.0017518116377197859 -0.29413921886133165" free_energy=-19.49248639 pbc="T T T" -Li 2.19540247 2.09571792 5.32560069 0.00326881 -0.00041243 0.00198692 -S 0.75065822 3.38577214 1.95068190 -0.00151353 0.00103785 -0.00175136 -S -0.56334238 0.94324188 1.82450098 0.00122297 0.00222655 0.00049828 -Sc 2.17461845 -0.01875034 1.81117425 -0.00297825 -0.00285198 -0.00073384 -4 -Lattice="2.91913693 -1e-07 0.68454447 0.0 4.91554143 -2.1e-07 0.0 0.0 5.62827468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.43751512 stress="-0.20959691446647283 0.05687836525444824 0.027513872664044307 0.05687836525444824 -0.09581856893739041 -0.008062631193276243 0.027513872664044307 -0.008062631193276243 -0.08948003578308113" free_energy=-17.44815853 pbc="T T T" -Sc 0.64777204 0.28430177 1.97452457 2.00828381 1.26651132 -3.66155766 -S 2.33530954 1.47466235 3.92460032 -2.35175796 1.61687257 2.08220054 -S 2.33530954 3.93243306 1.11046288 1.30817096 -1.30202335 -0.60114050 -Na 1.64683583 3.93243299 3.93979227 -0.96469680 -1.58136053 2.18049762 -4 -Lattice="2.91913693 -1e-07 0.68454447 0.0 4.91554143 -2.1e-07 0.0 0.0 5.62827468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.0829681 stress="-0.05517957376999818 0.002133714139639005 -0.019777680917711718 0.002133714139639005 0.03845662773386039 0.004383922476969401 -0.019777680917711718 0.004383922476969401 0.008978864285772008" free_energy=-20.11126261 pbc="T T T" -Sc 1.03245871 0.92961114 1.51313355 -0.00224327 0.00083789 0.00128767 -S 2.34814724 1.22680935 4.01058350 -0.00518132 -0.00065631 -0.00380598 -S 2.64473365 3.82890875 1.46936834 0.00635958 -0.00125236 0.00715617 -Na 0.93988733 3.63850089 3.95629469 0.00106501 0.00107078 -0.00463786 -4 -Lattice="2.55674528 0.00074812 0.6473065 -0.00076726 5.01164168 -0.00065452 -0.0119414 0.00096147 5.42213757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.99968452 stress="5.61066107400286e-06 -9.18594729752781e-06 7.234701748557684e-06 -9.18594729752781e-06 -2.706149836236582e-06 3.3361989749488673e-06 7.234701748557684e-06 3.3361989749488673e-06 3.356933268265052e-07" free_energy=-20.0382956 pbc="T T T" -Sc 1.18801708 1.20062346 1.27519886 -0.00069843 -0.00003710 -0.00009472 -S 1.85216814 1.20123590 4.01794788 -0.00047922 0.00009099 -0.00024222 -S 2.46796234 3.70680181 1.53200620 0.00080793 -0.00002741 0.00019406 -Na 0.57112449 3.70669435 3.69289246 0.00036972 -0.00002647 0.00014287 -4 -Lattice="3.63264105 -2.09730657 -1.8e-07 0.0 4.19461271 -1.8e-07 0.0 0.0 3.15029893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.5337135 stress="-0.8732212420072782 -0.13197667540200322 -0.018460627677385218 -0.13197667540200322 -0.8739502821173609 -0.0913165309121455 -0.018460627677385218 -0.0913165309121455 -0.15164702407695999" free_energy=-11.54949189 pbc="T T T" -Li 1.51687571 2.37285073 1.18191848 -4.43612332 -0.39518023 -1.60934521 -S 2.98295773 1.43907497 1.77100623 -2.49546496 4.19240534 5.55326017 -S 0.90434130 0.19007637 1.67772391 5.13661766 4.48572220 0.93097994 -Sc 2.90611284 -0.41946111 1.26012000 1.79497062 -8.28294731 -4.87489490 -4 -Lattice="3.63264105 -2.09730657 -1.8e-07 0.0 4.19461271 -1.8e-07 0.0 0.0 3.15029893" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.98938882 stress="-0.5070890629550747 -0.07252456137574917 0.07634874899055824 -0.07252456137574917 -0.16397028825624965 -0.015489331780168241 0.07634874899055824 -0.015489331780168241 -0.2108504250307433" free_energy=-17.04023276 pbc="T T T" -Li 1.36327530 2.28828127 0.56104668 0.01911063 0.05028921 -0.02514820 -S 2.89928725 1.54971552 2.64114674 -0.03410524 -0.00778586 -0.02880722 -S 0.99546600 0.10692662 1.67721715 0.02300412 -0.02276183 0.04061242 -Sc 3.05225904 -0.36238240 1.01135805 -0.00800951 -0.01974152 0.01334300 -4 -Lattice="3.75546109 -1.5e-07 0.34667795 0.0 4.97577346 -2.2e-07 0.0 0.0 4.96148528" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.10785545 stress="-0.21434734046894416 -0.03680582499110201 0.012732451219899863 -0.03680582499110201 -0.05094327937405889 0.047314823357082904 0.012732451219899863 0.047314823357082904 -0.15388104515399506" free_energy=-16.12345826 pbc="T T T" -Sc 1.01878404 4.45338254 4.61501260 2.59023952 2.70880766 1.94382317 -S 3.00436887 3.48304130 0.77349073 -2.44304388 -4.13116770 4.40017226 -S 3.00436887 4.47819599 3.75038186 0.13839613 1.59810189 -6.75949299 -Na 1.26530944 1.99030928 1.98459413 -0.28559178 -0.17574184 0.41549756 -4 -Lattice="3.75546109 -1.5e-07 0.34667795 0.0 4.97577346 -2.2e-07 0.0 0.0 4.96148528" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.60066191 stress="0.0033314924151962764 0.004417779917713302 -0.0035959807459449854 0.004417779917713302 0.025918743633435996 -0.00022337057310279785 -0.0035959807459449854 -0.00022337057310279785 0.030822152332582585" free_energy=-20.60080122 pbc="T T T" -Sc 1.07514652 4.67852081 5.03164645 0.00157947 0.00157516 -0.00190615 -S 2.16493255 2.52967707 0.27377797 -0.00352424 -0.00356794 0.00143460 -S 3.88899316 4.85827076 3.09577271 -0.00254736 0.00036523 -0.00513504 -Na 1.16375899 2.33846047 2.72228214 0.00449212 0.00162755 0.00560659 -4 -Lattice="3.774251 -0.16505319 0.36566871 -0.20665589 4.6749323 -0.0378049 0.04918454 -0.03928762 4.69794749" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.89138176 stress="2.1278409357251308e-05 2.1917146676666825e-05 5.8985943729981064e-06 2.1917146676666825e-05 2.8310867485602996e-05 3.069131040961449e-06 5.8985943729981064e-06 3.069131040961449e-06 2.7966267525253855e-05" free_energy=-20.89164083 pbc="T T T" -Sc 0.98916030 4.40454850 4.80060220 0.00008204 -0.00086379 0.00043163 -S 2.14072640 2.17671773 0.25601499 0.00007043 0.00097830 -0.00000531 -S -0.14587936 4.49169686 2.49616894 0.00076453 -0.00045706 -0.00030868 -Na 1.08047444 2.17958949 2.58733498 -0.00091700 0.00034255 -0.00011764 -4 -Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.65161991 stress="-0.5672300260667991 -0.110693271327006 0.021588194928677366 -0.110693271327006 -0.5494652235409775 0.17201318180662847 0.021588194928677366 0.17201318180662847 -0.16682741083597766" free_energy=-13.67491021 pbc="T T T" -Li 0.29339115 1.46608202 1.02527660 3.11979588 -1.15294927 -1.57558487 -S 0.86141824 3.60015120 2.07592030 -3.83548948 -3.47061385 1.84091343 -S 2.68224032 1.94684305 1.29770997 -1.74423655 12.56686342 -6.68475907 -Sc 2.62271448 0.21631800 2.05003966 2.45993015 -7.94330031 6.41943051 -4 -Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.27024674 stress="-0.4540010530092489 -0.05848711037439201 -2.725804348473988e-06 -0.05848711037439201 -0.02728794476364887 -1.01062827841758e-05 -2.725804348473988e-06 -1.01062827841758e-05 -0.1186804742008129" free_energy=-19.31970798 pbc="T T T" -Li 0.68592118 1.26526460 0.75586726 0.00096700 0.00855553 0.00197544 -S 0.66901917 3.43105107 2.46710573 -0.00005631 0.00316515 0.00370898 -S 2.55223008 2.36289681 0.75935439 -0.00592161 -0.00489235 -0.00078453 -Sc 2.55259373 0.17018182 2.46661916 0.00501091 -0.00682833 -0.00489989 -4 -Lattice="3.74673497 -2.16317874 -1.9e-07 0.0 4.32635704 -1.9e-07 0.0 0.0 3.41673204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.27024674 stress="-0.4540010530092489 -0.05848711037439201 -2.725804348473988e-06 -0.05848711037439201 -0.02728794476364887 -1.01062827841758e-05 -2.725804348473988e-06 -1.01062827841758e-05 -0.1186804742008129" free_energy=-19.31970798 pbc="T T T" -Li 0.68592118 1.26526460 0.75586726 0.00096700 0.00855553 0.00197544 -S 0.66901917 3.43105107 2.46710573 -0.00005631 0.00316515 0.00370898 -S 2.55223008 2.36289681 0.75935439 -0.00592161 -0.00489235 -0.00078453 -Sc 2.55259373 0.17018182 2.46661916 0.00501091 -0.00682833 -0.00489989 -4 -Lattice="4.03705904 -1.8e-07 -1.8e-07 0.0 4.03705904 -1.8e-07 0.0 0.0 4.24054988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.1693825 stress="-0.2974797885466686 -0.018582129213153976 0.08722175019020226 -0.018582129213153976 -0.1484028505741631 -0.05277799334493947 0.08722175019020226 -0.05277799334493947 -0.10389058959485224" free_energy=-17.19037828 pbc="T T T" -Sc 1.74628516 2.68137158 1.06535082 3.79923501 -2.38246773 -6.85069398 -Li 0.10544330 1.04960717 2.07974787 0.35097782 1.97334242 -0.45294834 -S 2.43238265 0.10492552 2.63524050 -0.40450698 2.94242691 2.61792105 -S 0.40370590 3.22964725 2.54433006 -3.74570585 -2.53330160 4.68572127 -4 -Lattice="4.03705904 -1.8e-07 -1.8e-07 0.0 4.03705904 -1.8e-07 0.0 0.0 4.24054988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.53251138 stress="-0.1595416742770636 -0.10879321321825644 -0.10454209001400004 -0.10879321321825644 -0.11147546459691794 -0.04505514629464253 -0.10454209001400004 -0.04505514629464253 -0.08928089991637456" free_energy=-19.53298406 pbc="T T T" -Sc 0.64859871 2.83598118 0.97115336 0.00197054 -0.00198820 -0.00120149 -Li -1.32069230 2.04125887 1.67163071 -0.00072434 -0.00296256 -0.00173083 -S 3.31814594 -2.02415232 3.67227729 -0.00018672 0.00469519 -0.00020248 -S 2.04176469 4.21246379 2.00960797 -0.00105947 0.00025557 0.00313480 -4 -Lattice="5.17390629 0.60192965 -0.0033508 0.66787203 3.58031942 -0.00041777 0.12463409 -0.15420164 4.50545162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.82509877 stress="1.3802354692304847e-05 -8.349953323697882e-07 -2.1930665785433487e-06 -8.349953323697882e-07 -1.598666443354458e-05 -2.541686070769558e-06 -2.1930665785433487e-06 -2.541686070769558e-06 -2.3930757384822776e-06" free_energy=-22.8253352 pbc="T T T" -Sc 1.24189608 2.78036581 0.79846274 0.00007661 -0.00012626 0.00003684 -Li 3.86222039 2.19818973 2.29140649 0.00055603 0.00011574 -0.00081552 -S 5.10383858 1.64426322 4.12325554 -0.00052737 0.00003446 0.00026505 -S 2.38743293 0.64153267 1.62360364 -0.00010526 -0.00002395 0.00051363 -4 -Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.11005563 stress="-0.22011378214588415 0.06298085855828761 0.16464935528036886 0.06298085855828761 -0.14505500524277778 -0.002058592016124369 0.16464935528036886 -0.002058592016124369 -0.3854338429128076" free_energy=-14.13287116 pbc="T T T" -Sc 1.02695586 0.25720694 4.93807100 -8.23063559 2.76696431 15.56404050 -Li 2.04145114 1.31165423 2.19595367 0.83278470 4.31054948 -3.75725579 -S 1.82783784 -0.03648064 3.30738354 7.44118533 -7.54730237 -11.14125629 -S 0.00000000 0.80920977 2.68011318 -0.04333444 0.46978858 -0.66552842 -4 -Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46518586 stress="-0.16503463744089106 0.05128863453828773 0.0023741878083957126 0.05128863453828773 -0.08589508450777664 -0.006409939220603561 0.0023741878083957126 -0.006409939220603561 0.017963524062427762" free_energy=-18.51959506 pbc="T T T" -Sc 0.78814904 0.15411068 5.21654314 0.00444668 0.00735999 -0.00143120 -Li 2.20022819 1.60667437 1.95052989 0.00121690 -0.00298811 0.00402104 -S 1.71918990 -0.43861274 3.03768121 -0.00085418 -0.00382423 -0.00088866 -S 0.18867771 1.01941804 2.91676720 -0.00480939 -0.00054764 -0.00170119 -4 -Lattice="3.50398099 -2.02302464 -1.8e-07 0.0 4.04604887 -1.8e-07 0.0 0.0 5.36022633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46518586 stress="-0.16503463744089106 0.05128863453828773 0.0023741878083957126 0.05128863453828773 -0.08589508450777664 -0.006409939220603561 0.0023741878083957126 -0.006409939220603561 0.017963524062427762" free_energy=-18.51959506 pbc="T T T" -Sc 0.78814904 0.15411068 5.21654314 0.00444668 0.00735999 -0.00143120 -Li 2.20022819 1.60667437 1.95052989 0.00121690 -0.00298811 0.00402104 -S 1.71918990 -0.43861274 3.03768121 -0.00085418 -0.00382423 -0.00088866 -S 0.18867771 1.01941804 2.91676720 -0.00480939 -0.00054764 -0.00170119 -4 -Lattice="4.84703853 -2.1e-07 -2.1e-07 0.0 3.05600602 -1.3e-07 0.0 0.0 4.46510033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85584393 stress="-0.38277773173582935 0.03125880693789737 0.0333463852464174 0.03125880693789737 -0.4351403216281409 0.07263433863608154 0.0333463852464174 0.07263433863608154 -0.16249488988923336" free_energy=-16.86749911 pbc="T T T" -Sc 2.80149836 0.12468431 3.19622241 5.13204502 -6.17520069 8.50256011 -Li 0.47654144 0.13982332 1.69420496 -1.47569810 -1.20830820 -1.71989923 -S 3.41327125 1.47164715 1.72926849 6.05863009 2.82235553 -8.15160659 -S 1.45411156 1.52800307 2.67906034 -9.71497701 4.56115337 1.36894570 -4 -Lattice="4.84703853 -2.1e-07 -2.1e-07 0.0 3.05600602 -1.3e-07 0.0 0.0 4.46510033" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.96577751 stress="-0.021246917105183116 -0.001995117928012148 0.00011867072427075077 -0.001995117928012148 -0.05089551380376753 3.207087741321759e-05 0.00011867072427075077 3.207087741321759e-05 0.024156294816407298" free_energy=-22.9869137 pbc="T T T" -Sc 3.02180275 -0.08014114 3.44166224 0.00063420 -0.00298906 -0.00070304 -Li 0.68349360 0.05094118 1.21301024 0.00144687 0.00249654 -0.00744337 -S 3.44729770 1.66174899 1.20618287 -0.00305453 0.00345421 0.00333184 -S 0.99282860 1.63160884 3.43790085 0.00097346 -0.00296168 0.00481457 -4 -Lattice="4.52442171 -0.00497403 -8.46e-05 0.0014889 3.22827988 0.01966647 0.00029979 0.02843773 4.47531571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.00507781 stress="-5.2113361857888875e-05 2.9051678445263206e-05 1.114950110249418e-05 2.9051678445263206e-05 -4.9100098565113205e-05 -4.6624341555240355e-05 1.114950110249418e-05 -4.6624341555240355e-05 -4.158442904174476e-06" free_energy=-23.04976107 pbc="T T T" -Sc 3.03195648 3.21866964 3.49048615 -0.00229804 0.01651770 0.00952213 -Li 0.76932730 0.07168032 1.22017294 -0.00038094 -0.00468503 0.00269315 -S 3.03352239 1.71230045 1.20960685 0.00404682 -0.00534388 -0.00285955 -S 0.77216411 1.72465948 3.44029500 -0.00136784 -0.00648878 -0.00935573 -4 -Lattice="3.64617621 -1.6e-07 -1.6e-07 0.0 5.83085929 -2.5e-07 0.0 0.0 3.32692351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.65503149 stress="-0.061377334598040845 0.022097217466774812 0.023893608746384725 0.022097217466774812 -0.09876758546194861 -0.0851108260223591 0.023893608746384725 -0.0851108260223591 -0.1569339222815852" free_energy=-16.68092106 pbc="T T T" -Sc 1.81480188 2.50753542 3.30070410 1.90000346 -2.26243840 -3.66255589 -Li 0.17703247 1.45272529 1.68864636 -0.71178008 -1.11818041 -0.17530608 -S 3.14554783 5.14200662 2.04369708 -0.80646072 1.52479655 1.11117165 -S 1.45847048 4.08160156 1.33076966 -0.38176266 1.85582226 2.72669033 -4 -Lattice="3.64617621 -1.6e-07 -1.6e-07 0.0 5.83085929 -2.5e-07 0.0 0.0 3.32692351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12897174 stress="-0.05368670002627466 -0.0004507933398999203 -9.79848276163287e-07 -0.0004507933398999203 -0.003146328129218948 8.070582126921523e-05 -9.79848276163287e-07 8.070582126921523e-05 -0.14285113522360543" free_energy=-18.19009331 pbc="T T T" -Sc 1.64483435 2.67185301 2.92348611 0.00509624 -0.00010880 -0.00131953 -Li -0.16966723 0.86981663 1.25840180 -0.00586033 0.00013050 0.00129122 -S 3.47207166 5.30960918 2.92163864 0.00040383 0.00095820 0.00121582 -S 1.64861387 4.33259001 1.26029063 0.00036026 -0.00097991 -0.00118751 -4 -Lattice="3.90513769 0.00231335 -1.586e-05 0.00045345 4.2705178 -0.00202834 -9.025e-05 0.00225893 4.58702326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.92947807 stress="6.971472342682683e-06 -1.1750177699260059e-05 -5.399610684420243e-06 -1.1750177699260059e-05 1.4225853569514276e-05 -5.353435999906959e-06 -5.399610684420243e-06 -5.353435999906959e-06 1.7322247522337583e-06" free_energy=-23.92947815 pbc="T T T" -Sc 1.76514206 2.06727844 4.02832298 -0.00033655 0.00005830 -0.00007127 -Li 3.71860591 -0.03544595 1.73674005 -0.00053392 0.00028085 -0.00002776 -S 3.71925376 4.82551271 4.02749373 0.00081897 -0.00050997 0.00010394 -S 1.76724259 2.81068962 1.73449574 0.00005151 0.00017081 -0.00000491 -12 -Lattice="5.27595926 -2.3e-07 -2.3e-07 0.0 5.27595926 -2.3e-07 0.0 0.0 5.27595926" Properties=species:S:1:pos:R:3:forces:R:3 energy=43.80625679 stress="-1.580798456661639 -0.15920066820887668 -0.0865055095616085 -0.15920066820887668 -1.7436570160068088 -0.20445943451380066 -0.0865055095616085 -0.20445943451380066 -0.8039763594271018" free_energy=43.75963595 pbc="T T T" -Li 0.46625989 4.10961580 0.92295596 -3.82808279 -1.60419609 -5.82884244 -Li 2.14936112 1.01734873 2.72111046 -4.19411019 -0.61447825 1.83506036 -Li 2.79224425 3.67318471 2.86761342 1.11901373 0.73718899 4.55850672 -S 4.74836333 1.58278799 2.11038396 26.15392662 5.91943133 -56.35836701 -S 0.00000000 4.74836333 3.16557577 -4.86386583 -15.55010039 11.58674126 -S 1.05519185 2.63797969 3.16557571 17.42826358 20.17312883 7.76903145 -S 3.69317148 0.00000016 2.11038386 -3.88250370 -42.06015496 -39.16477566 -S 1.58278778 4.74836342 2.11038396 4.04066883 -1.18103907 -6.46013175 -S 4.74836333 3.16557577 2.63797997 -4.62858200 13.37420275 1.79356229 -Sc 3.16557556 2.11038383 2.11038395 -26.55879803 5.68032840 -3.15369907 -Sc 0.52759593 1.05519188 3.16557565 21.56659422 -12.44869429 28.16566176 -Sc 3.69317148 1.05519201 3.16557577 -22.35252443 27.57438277 55.25725208 -12 -Lattice="5.27595926 -2.3e-07 -2.3e-07 0.0 5.27595926 -2.3e-07 0.0 0.0 5.27595926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.8693224 stress="-0.3205798765454062 -0.029004082775091762 0.006215923557183891 -0.029004082775091762 -0.2238136202180688 -0.00433226646793422 0.006215923557183891 -0.00433226646793422 -0.3115029798217862" free_energy=-54.97943366 pbc="T T T" -Li -0.35126593 3.77551018 0.89778193 -0.03158391 0.02752264 0.00579604 -Li 2.60800606 0.86944035 2.70301765 0.01650830 -0.01360187 0.00758817 -Li 3.05980149 4.07821766 2.86384350 0.05415028 -0.01562801 -0.04416792 -S 5.34841717 1.63655864 0.57785610 0.09799382 0.07703968 -0.07740279 -S -0.69923760 4.32478451 4.20118853 -0.01070414 0.13045602 0.01316837 -S 1.88162919 2.90621222 4.18719986 0.06106780 -0.04419703 -0.02714242 -S 3.72705047 0.34732178 1.15314350 -0.03870788 -0.02596653 0.01202205 -S 1.45599577 4.77261332 1.58103125 -0.02549183 0.04375082 0.01801076 -S 4.84238721 2.65860045 2.70301816 -0.05173027 0.02041903 -0.07484703 -Sc 2.15047308 2.46435394 1.26760446 0.01026379 0.02092698 -0.04771778 -Sc 0.87940934 0.66328686 3.81246740 0.00647216 -0.27686270 0.16574498 -Sc 3.71941970 1.40708736 4.30534609 -0.08823811 0.05614097 0.04894757 -12 -Lattice="5.54471786 -3.20124478 -2.8e-07 0.0 6.40248892 -2.8e-07 0.0 0.0 4.62957476" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.65719991 stress="-1.2429978249062217 0.1000362265740534 -0.06402431459072257 0.1000362265740534 -1.2394363822438321 0.08340013175531166 -0.06402431459072257 0.08340013175531166 -0.4797449122408266" free_energy=8.61555886 pbc="T T T" -Li 4.36517162 0.77685355 4.48083764 -0.80569992 -0.92967045 4.48823742 -Li 3.45682286 -0.42770183 2.22608976 3.82781868 2.95735488 -1.56784084 -Li 4.18408474 2.47128407 1.83937708 0.61941953 -1.19127865 -6.26427383 -S 1.10894357 1.92074674 2.77774497 -17.86678270 7.62298621 10.77862334 -S 1.10894357 4.48174231 1.85183013 -26.50902647 -18.78056847 -30.92011088 -S 2.77235893 3.52136907 2.77774509 7.20125213 -15.92907035 6.00642399 -S 1.10894357 0.00000006 2.31478799 9.22514071 9.38283734 -10.74338345 -S 4.99024607 -1.60062194 1.85183052 -5.11025583 34.63079398 -30.51518613 -S 4.99024607 0.96037363 2.77774559 -2.64163281 -2.00125257 0.94380893 -Sc 2.77235893 1.60062239 2.31478752 18.64529181 -12.93484174 -8.78514610 -Sc 2.21788714 -1.28049766 2.77774544 30.15269403 23.32121647 31.34709080 -Sc 4.99024607 -2.88111973 2.77774544 -16.73821916 -26.14850663 35.23175675 -12 -Lattice="5.54471786 -3.20124478 -2.8e-07 0.0 6.40248892 -2.8e-07 0.0 0.0 4.62957476" Properties=species:S:1:pos:R:3:forces:R:3 energy=8.65719991 stress="-1.2429978249062217 0.1000362265740534 -0.06402431459072257 0.1000362265740534 -1.2394363822438321 0.08340013175531166 -0.06402431459072257 0.08340013175531166 -0.4797449122408266" free_energy=8.61555886 pbc="T T T" -Li 4.36517162 0.77685355 4.48083764 -0.80569992 -0.92967045 4.48823742 -Li 3.45682286 -0.42770183 2.22608976 3.82781868 2.95735488 -1.56784084 -Li 4.18408474 2.47128407 1.83937708 0.61941953 -1.19127865 -6.26427383 -S 1.10894357 1.92074674 2.77774497 -17.86678270 7.62298621 10.77862334 -S 1.10894357 4.48174231 1.85183013 -26.50902647 -18.78056847 -30.92011088 -S 2.77235893 3.52136907 2.77774509 7.20125213 -15.92907035 6.00642399 -S 1.10894357 0.00000006 2.31478799 9.22514071 9.38283734 -10.74338345 -S 4.99024607 -1.60062194 1.85183052 -5.11025583 34.63079398 -30.51518613 -S 4.99024607 0.96037363 2.77774559 -2.64163281 -2.00125257 0.94380893 -Sc 2.77235893 1.60062239 2.31478752 18.64529181 -12.93484174 -8.78514610 -Sc 2.21788714 -1.28049766 2.77774544 30.15269403 23.32121647 31.34709080 -Sc 4.99024607 -2.88111973 2.77774544 -16.73821916 -26.14850663 35.23175675 -4 -Lattice="3.55432511 -1.6e-07 -1.6e-07 0.0 3.12402075 -1.4e-07 0.0 0.0 4.71564366" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.25409134 stress="-1.2176565022936578 0.01028995665394745 -0.05463701502914853 0.01028995665394745 -1.268444584464879 0.29948410122874763 -0.05463701502914853 0.29948410122874763 -0.4821277426419428" free_energy=0.23065148 pbc="T T T" -Li 3.35857812 2.71861780 0.18040149 -0.97373696 0.51704510 -2.22621077 -S 2.39459393 1.83299651 2.36378264 9.20399726 -2.02643015 5.66470148 -S 0.56201508 0.73546612 2.75427471 -4.04921752 -15.13541336 22.70990034 -Sc 0.71086502 2.18681456 1.88625757 -4.18104278 16.64479841 -26.14839106 -4 -Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.10795592 stress="-0.005025031644750861 -0.04871197839039146 0.031204672550418484 -0.04871197839039146 0.09075777983665358 0.0033742147212837423 0.031204672550418484 0.0033742147212837423 -0.02309803406788047" free_energy=-20.12737141 pbc="T T T" -Sc 2.26150490 2.54918967 1.09322556 1.46308922 -0.64563530 -0.82353057 -Li 0.00848233 2.69767024 2.40189709 -0.81928490 0.12153853 0.55480162 -S 0.14072417 -0.02718859 2.25919393 -0.24582353 0.58203081 -2.37943916 -S 1.41049532 0.68608149 -0.55250769 -0.39798080 -0.05793404 2.64816812 -4 -Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.20773317 stress="-0.021345508033267638 -0.04142946104584677 0.03589287198641415 -0.04142946104584677 0.04720640953569456 0.035216462958888285 0.03589287198641415 0.035216462958888285 -0.03368337135830462" free_energy=-21.26944166 pbc="T T T" -Sc 2.39635865 -1.96515620 2.59793593 -0.00393376 -0.00305893 -0.00403026 -Li 0.65373549 2.78674198 3.11044027 0.00402409 0.00207449 0.00398817 -S 3.00259363 1.65029022 -2.04852218 0.00313438 0.00099304 -0.00123010 -S 1.29475719 0.58542460 -0.35416528 -0.00322471 -0.00000860 0.00127219 -4 -Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.20773317 stress="-0.021345508033267638 -0.04142946104584677 0.03589287198641415 -0.04142946104584677 0.04720640953569456 0.035216462958888285 0.03589287198641415 0.035216462958888285 -0.03368337135830462" free_energy=-21.26944166 pbc="T T T" -Sc 2.39635865 -1.96515620 2.59793593 -0.00393376 -0.00305893 -0.00403026 -Li 0.65373549 2.78674198 3.11044027 0.00402409 0.00207449 0.00398817 -S 3.00259363 1.65029022 -2.04852218 0.00313438 0.00099304 -0.00123010 -S 1.29475719 0.58542460 -0.35416528 -0.00322471 -0.00000860 0.00127219 -4 -Lattice="3.68148964 -1.6e-07 -1.6e-07 0.0 3.68148964 -1.6e-07 0.0 0.0 3.68148964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.84223937 stress="-0.8413996190924822 0.04836247656098616 0.0458100285056912 0.04836247656098616 -1.5396649179778121 0.0026515627583423044 0.0458100285056912 0.0026515627583423044 -0.03425462345256062" free_energy=-4.8685379 pbc="T T T" -Li 1.92234750 1.20283289 1.98981641 -2.83408748 4.14927642 2.34791850 -S 0.33648362 3.04141509 1.44942677 8.51948134 -11.88178466 -3.04414924 -S 2.25220585 3.15810335 2.05620907 -1.42165661 -4.70966293 4.02571479 -Sc 0.00000000 1.10444689 1.47259592 -4.26373726 12.44217117 -3.32948405 -4 -Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.24605304 stress="-0.8423242297070473 -0.18655223933473591 0.03693443260359926 -0.18655223933473591 -0.7368082863863994 0.041600405938216525 0.03693443260359926 0.041600405938216525 -0.16887484392632077" free_energy=-11.2651368 pbc="T T T" -Li 0.56222672 3.75152889 3.32691784 -1.42814259 -1.59022451 5.78401529 -S 0.92330403 1.03338694 1.92006836 6.47949493 1.25239501 -4.59424810 -S 3.00309458 0.71298055 1.85727604 -3.60293122 -0.18798867 -4.01726926 -Sc 2.26542301 2.64299360 2.26542321 -1.44842112 0.52581817 2.82750207 -4 -Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.51261497 stress="-0.6518263134301254 -3.611943854923089e-05 0.0857282639671882 -3.611943854923089e-05 -0.006320622513480132 -0.00015557468306805043 0.0857282639671882 -0.00015557468306805043 -0.10306163660505215" free_energy=-16.54938421 pbc="T T T" -Li 0.27411592 4.32453632 3.28864864 -0.00219395 0.00806783 0.00043432 -S 1.23003189 0.66398678 1.59578333 0.00147334 -0.00531251 0.00689722 -S 3.08853120 0.66372210 1.20287047 -0.00219951 -0.00767425 -0.00165858 -Sc 2.16136930 2.48864479 3.28238301 0.00292012 0.00491893 -0.00567296 -4 -Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.51261497 stress="-0.6518263134301254 -3.611943854923089e-05 0.0857282639671882 -3.611943854923089e-05 -0.006320622513480132 -0.00015557468306805043 0.0857282639671882 -0.00015557468306805043 -0.10306163660505215" free_energy=-16.54938421 pbc="T T T" -Li 0.27411592 4.32453632 3.28864864 -0.00219395 0.00806783 0.00043432 -S 1.23003189 0.66398678 1.59578333 0.00147334 -0.00531251 0.00689722 -S 3.08853120 0.66372210 1.20287047 -0.00219951 -0.00767425 -0.00165858 -Sc 2.16136930 2.48864479 3.28238301 0.00292012 0.00491893 -0.00567296 -4 -Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.40738991 stress="-1.0543219288810635 0.16178246133099483 -0.007053043180943163 0.16178246133099483 -0.9136017185290838 0.021781416584755103 -0.007053043180943163 0.021781416584755103 -0.1998133009831022" free_energy=-8.42215893 pbc="T T T" -Li 3.19844212 4.05477024 3.40328523 0.57959333 3.13307177 2.06528536 -S 1.20507007 0.89977471 1.56100426 -2.97094485 16.10788643 -0.76034550 -S 3.34642423 2.77896902 2.01539345 1.31681365 -11.45705937 8.71268656 -Sc 1.68966420 3.39091507 1.51521267 1.07453787 -7.78389883 -10.01762642 -4 -Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.39640804 stress="-0.15381023963322585 -2.4309049011433435e-05 0.02376668058668005 -2.4309049011433435e-05 -0.39958917549947065 6.582220626046974e-06 0.02376668058668005 6.582220626046974e-06 -0.10027555070038381" free_energy=-22.40341025 pbc="T T T" -Li 3.09501051 4.90087552 3.37104663 -0.00196077 -0.00260211 0.00092867 -S 1.31205521 0.66142665 1.39193512 0.00329619 0.00089395 0.00328779 -S 3.32508127 2.78149051 2.88332631 -0.00311591 -0.00124928 -0.00127881 -Sc 1.70745363 2.78063637 0.84858756 0.00178049 0.00295743 -0.00293765 -4 -Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.39640804 stress="-0.15381023963322585 -2.4309049011433435e-05 0.02376668058668005 -2.4309049011433435e-05 -0.39958917549947065 6.582220626046974e-06 0.02376668058668005 6.582220626046974e-06 -0.10027555070038381" free_energy=-22.40341025 pbc="T T T" -Li 3.09501051 4.90087552 3.37104663 -0.00196077 -0.00260211 0.00092867 -S 1.31205521 0.66142665 1.39193512 0.00329619 0.00089395 0.00328779 -S 3.32508127 2.78149051 2.88332631 -0.00311591 -0.00124928 -0.00127881 -Sc 1.70745363 2.78063637 0.84858756 0.00178049 0.00295743 -0.00293765 -4 -Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.01602729 stress="-0.7971838921368438 0.057599718097197196 0.022077265066031353 0.057599718097197196 -0.7209414525430079 -0.05609182103476616 0.022077265066031353 -0.05609182103476616 -0.1393565784267372" free_energy=-12.02723177 pbc="T T T" -Li 1.42751681 1.54073168 1.36048129 4.86708829 2.51009858 -1.37308184 -S 3.62584892 2.11878451 1.27315935 -1.30560810 -5.96073769 -3.28867956 -S 0.41039993 0.08559139 1.33186337 -1.13387366 0.82777394 -2.98359301 -Sc 2.33461247 3.50191879 2.01339070 -2.42760653 2.62286516 7.64535440 -4 -Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.25933979 stress="-0.1500148424834636 -0.058824834788152223 -0.0001588596142870393 -0.058824834788152223 -0.5285204475503978 -2.7649760597480316e-06 -0.0001588596142870393 -2.7649760597480316e-06 -0.11946388595061941" free_energy=-17.30715179 pbc="T T T" -Li 1.70745684 1.52336989 1.07702607 -0.00112434 0.00043586 -0.00156818 -S 3.59569503 2.14460015 1.07447919 0.00406075 -0.00032471 0.00088657 -S 0.23316179 0.17371714 1.07434030 0.00014618 0.00233967 0.00078030 -Sc 2.26206450 3.40533919 2.75304919 -0.00308258 -0.00245082 -0.00009869 -4 -Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.25933979 stress="-0.1500148424834636 -0.058824834788152223 -0.0001588596142870393 -0.058824834788152223 -0.5285204475503978 -2.7649760597480316e-06 -0.0001588596142870393 -2.7649760597480316e-06 -0.11946388595061941" free_energy=-17.30715179 pbc="T T T" -Li 1.70745684 1.52336989 1.07702607 -0.00112434 0.00043586 -0.00156818 -S 3.59569503 2.14460015 1.07447919 0.00406075 -0.00032471 0.00088657 -S 0.23316179 0.17371714 1.07434030 0.00014618 0.00233967 0.00078030 -Sc 2.26206450 3.40533919 2.75304919 -0.00308258 -0.00245082 -0.00009869 -4 -Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.48516227 stress="-0.32170022199714776 0.037334521708432114 0.08808515427564527 0.037334521708432114 -0.7736558598396446 -0.10687092428330608 0.08808515427564527 -0.10687092428330608 -0.3348126563113559" free_energy=-12.50561869 pbc="T T T" -Li 0.38134460 2.57908938 -0.11604477 2.86794055 -1.02008541 -0.54104339 -S 2.67321627 0.99519117 2.09141958 0.61882009 4.81002062 5.52028729 -S 2.04855440 2.82240172 1.97534625 -3.12236477 -5.25756848 2.11527225 -Sc 0.00000000 0.00000000 1.69807331 -0.36439587 1.46763327 -7.09451614 -4 -Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.07039491 stress="-0.03651879181134535 4.2172753691950515e-06 0.04063170312489933 4.2172753691950515e-06 -1.0745229670186935 7.0378071016725704e-06 0.04063170312489933 7.0378071016725704e-06 -0.07518433407788246" free_energy=-14.1278164 pbc="T T T" -Li 0.92222914 2.04125985 -0.34383773 -0.00330981 -0.00076499 -0.00253149 -S 2.18695251 1.15701071 2.27000940 -0.00002519 0.00186889 -0.00020848 -S 2.18693826 2.92497130 2.27009673 -0.00028024 -0.00079544 0.00195337 -Sc -0.19300464 0.27344040 1.45252601 0.00361524 -0.00030846 0.00078660 -4 -Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.07039491 stress="-0.03651879181134535 4.2172753691950515e-06 0.04063170312489933 4.2172753691950515e-06 -1.0745229670186935 7.0378071016725704e-06 0.04063170312489933 7.0378071016725704e-06 -0.07518433407788246" free_energy=-14.1278164 pbc="T T T" -Li 0.92222914 2.04125985 -0.34383773 -0.00330981 -0.00076499 -0.00253149 -S 2.18695251 1.15701071 2.27000940 -0.00002519 0.00186889 -0.00020848 -S 2.18693826 2.92497130 2.27009673 -0.00028024 -0.00079544 0.00195337 -Sc -0.19300464 0.27344040 1.45252601 0.00361524 -0.00030846 0.00078660 -16 -Lattice="7.05306758 -2.4e-07 1.7261498 0.0 4.71097533 -2.1e-07 0.0 0.0 10.79745105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.03242969 stress="-0.014896513056146577 0.0009343524993221521 0.006919005823755433 0.0009343524993221521 -0.017480266449035928 0.017385396839763947 0.006919005823755433 0.017385396839763947 -0.025877918109488873" free_energy=-72.14041891 pbc="T T T" -Sc 0.02457352 1.62836365 8.91079993 -0.52119804 -2.05151685 3.57170009 -Sc 5.28980068 1.17774365 2.19439985 0.03531659 1.12352591 1.16370803 -Sc 6.46531197 2.35548744 7.88081696 -2.29120965 0.67917316 -3.93832371 -Sc 3.52653379 0.39258114 4.46222520 1.35049899 -4.24070472 2.52456384 -S 1.76326689 3.14065018 1.33132486 -0.80694982 0.35347570 -0.27398565 -S 0.00000000 3.53323150 3.59915016 0.98293679 0.25729451 0.87478535 -S 3.52653379 2.35548754 3.56243756 0.20891364 2.66569444 -1.38698955 -S 2.93877818 3.92581266 7.01774199 0.04037336 0.83442627 -0.94049698 -S 2.93877818 4.31839397 9.71710474 -0.35307765 0.47938740 0.64851081 -S 1.17551129 2.74806889 7.48599225 2.51842629 2.87247400 -3.49140497 -S 4.70204508 1.17774367 6.54949201 0.39069656 -0.54984592 0.28130752 -S 2.35102250 1.96290632 9.57325901 1.63609415 -1.05815643 1.85177565 -Li 5.28980068 3.92581258 11.19227567 -1.06258420 -0.77716812 -0.83773817 -Li 5.87755629 -0.00000020 8.63675890 -1.50364739 -0.09535817 0.07947609 -Li 1.17551129 0.39258122 5.68641715 -0.16113614 -0.88173634 0.55857363 -Li 1.17551129 1.17774379 2.98705435 -0.46345348 0.38903519 -0.68546198 -16 -Lattice="7.05306758 -2.4e-07 1.7261498 0.0 4.71097533 -2.1e-07 0.0 0.0 10.79745105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.03242969 stress="-0.014896513056146577 0.0009343524993221521 0.006919005823755433 0.0009343524993221521 -0.017480266449035928 0.017385396839763947 0.006919005823755433 0.017385396839763947 -0.025877918109488873" free_energy=-72.14041891 pbc="T T T" -Sc 0.02457352 1.62836365 8.91079993 -0.52119804 -2.05151685 3.57170009 -Sc 5.28980068 1.17774365 2.19439985 0.03531659 1.12352591 1.16370803 -Sc 6.46531197 2.35548744 7.88081696 -2.29120965 0.67917316 -3.93832371 -Sc 3.52653379 0.39258114 4.46222520 1.35049899 -4.24070472 2.52456384 -S 1.76326689 3.14065018 1.33132486 -0.80694982 0.35347570 -0.27398565 -S 0.00000000 3.53323150 3.59915016 0.98293679 0.25729451 0.87478535 -S 3.52653379 2.35548754 3.56243756 0.20891364 2.66569444 -1.38698955 -S 2.93877818 3.92581266 7.01774199 0.04037336 0.83442627 -0.94049698 -S 2.93877818 4.31839397 9.71710474 -0.35307765 0.47938740 0.64851081 -S 1.17551129 2.74806889 7.48599225 2.51842629 2.87247400 -3.49140497 -S 4.70204508 1.17774367 6.54949201 0.39069656 -0.54984592 0.28130752 -S 2.35102250 1.96290632 9.57325901 1.63609415 -1.05815643 1.85177565 -Li 5.28980068 3.92581258 11.19227567 -1.06258420 -0.77716812 -0.83773817 -Li 5.87755629 -0.00000020 8.63675890 -1.50364739 -0.09535817 0.07947609 -Li 1.17551129 0.39258122 5.68641715 -0.16113614 -0.88173634 0.55857363 -Li 1.17551129 1.17774379 2.98705435 -0.46345348 0.38903519 -0.68546198 -16 -Lattice="7.10540518 -0.44226896 1.79629531 -0.19445361 4.72729895 -0.31617682 0.05966916 -0.83569555 11.19348606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.32276306 stress="0.0002975044472699873 0.00013280429088632974 0.00023263614333224455 0.00013280429088632974 -0.0002452824394627442 2.8165565153152435e-05 0.00023263614333224455 2.8165565153152435e-05 9.398870139848193e-05" free_energy=-81.61961725 pbc="T T T" -Sc 0.53654913 0.64477574 9.12741249 -0.01657697 -0.05673620 0.01221931 -Sc 5.38574556 1.19040773 2.14271571 0.06732738 -0.02177781 -0.01698976 -Sc 6.42882505 1.82131281 7.25165662 -0.01642796 0.08745105 -0.07248760 -Sc 4.12009341 -0.90301995 4.67161243 -0.04472298 0.01674451 0.02351431 -S 1.92492686 3.72006575 1.56895300 0.04321132 -0.02736029 -0.04247359 -S 0.18025521 3.76779772 3.80968178 -0.00652127 0.08006946 -0.02731169 -S 3.64788889 1.42022980 3.77049246 0.07117492 0.01166781 -0.00836092 -S 2.96289706 3.45952430 6.72628299 -0.02511292 -0.05076996 0.02511059 -S 2.45357924 3.05893087 10.30015756 -0.07357354 -0.07462383 0.06554204 -S 1.00194355 1.90121044 7.13057892 -0.07508263 0.02949097 0.02195110 -S 4.59824091 0.48774827 6.66844287 -0.05595076 0.00590673 0.04322955 -S 2.48967713 0.41959874 10.62089199 0.00577063 -0.08164570 0.03617434 -Li 4.61743163 2.43035715 11.11246029 0.02008207 -0.02585580 0.01778783 -Li 4.19835541 -0.31433599 8.99916982 -0.00587096 0.02271278 0.00530519 -Li 1.45710370 -0.08832842 5.99513189 0.02120270 0.10694407 0.00083213 -Li 1.65441692 1.40388655 2.33888049 0.09107097 -0.02221780 -0.08404284 -4 -Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.01715328 stress="-0.5563935771231546 -0.02686479727716172 -0.03873945343117567 -0.02686479727716172 -0.7276243355354296 -0.08778944527961496 -0.03873945343117567 -0.08778944527961496 -0.25597832087027794" free_energy=-13.04253586 pbc="T T T" -Li 3.77190269 1.32729012 2.99296898 1.09937186 1.73873288 4.61046821 -S 2.72368889 3.04811481 2.05142277 -1.90286696 6.29177071 7.65160896 -S 2.65770894 1.41751091 1.52950443 -2.60789685 -8.28355460 -7.21577558 -Sc 0.76139119 0.00000004 1.45127681 3.41139196 0.25305101 -5.04630159 -4 -Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08072904 stress="0.06253770640465958 6.307294632070068e-07 2.9831342799232037e-05 6.307294632070068e-07 -0.24119908433505963 7.130924176321623e-08 2.9831342799232037e-05 7.130924176321623e-08 -0.23377315512379745" free_energy=-20.11183531 pbc="T T T" -Li 4.06110948 1.44778582 2.91355273 0.00422778 0.00222384 -0.00229586 -S 2.52506168 3.35190286 2.91341887 -0.00318497 0.00051344 -0.00198230 -S 2.59388117 1.44858572 1.09917101 -0.00112231 -0.00226341 0.00133311 -Sc 0.73463941 -0.45535852 1.09903037 0.00007950 -0.00047387 0.00294504 -4 -Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.08072904 stress="0.06253770640465958 6.307294632070068e-07 2.9831342799232037e-05 6.307294632070068e-07 -0.24119908433505963 7.130924176321623e-08 2.9831342799232037e-05 7.130924176321623e-08 -0.23377315512379745" free_energy=-20.11183531 pbc="T T T" -Li 4.06110948 1.44778582 2.91355273 0.00422778 0.00222384 -0.00229586 -S 2.52506168 3.35190286 2.91341887 -0.00318497 0.00051344 -0.00198230 -S 2.59388117 1.44858572 1.09917101 -0.00112231 -0.00226341 0.00133311 -Sc 0.73463941 -0.45535852 1.09903037 0.00007950 -0.00047387 0.00294504 -4 -Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.63013688 stress="-0.7077523319144416 -0.11279702812650107 0.05753542891792521 -0.11279702812650107 -0.5694365441960143 0.15504043964014882 0.05753542891792521 0.15504043964014882 -0.44490001404094887" free_energy=-11.65213127 pbc="T T T" -Li 2.91639412 1.88759672 3.49582150 -1.73404399 -0.22952993 4.09490004 -S 0.87639548 0.74876373 2.73181721 -0.42340854 -9.14314241 16.98082116 -S 2.19235933 1.22711692 1.68281205 3.92744692 0.22533830 -9.62478836 -Sc 0.00000000 2.16264999 1.75772994 -1.76999439 9.14733404 -11.45093284 -4 -Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.90250244 stress="-0.11285060316865661 6.625734555219894e-05 0.006505505032769481 6.625734555219894e-05 -0.1627511709537985 -8.245406173386599e-05 0.006505505032769481 -8.245406173386599e-05 -0.16294801549384835" free_energy=-22.90423745 pbc="T T T" -Li 2.50631881 2.03177186 3.52501592 -0.00286054 0.00324688 0.00828681 -S 0.48648704 0.35923752 3.50555825 0.00163337 -0.00270268 -0.00262100 -S 2.50522749 1.15806791 1.32902673 0.00526771 0.00340910 -0.00200847 -Sc 0.48711559 2.47705003 1.30857976 -0.00404055 -0.00395330 -0.00365734 -4 -Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.90250244 stress="-0.11285060316865661 6.625734555219894e-05 0.006505505032769481 6.625734555219894e-05 -0.1627511709537985 -8.245406173386599e-05 0.006505505032769481 -8.245406173386599e-05 -0.16294801549384835" free_energy=-22.90423745 pbc="T T T" -Li 2.50631881 2.03177186 3.52501592 -0.00286054 0.00324688 0.00828681 -S 0.48648704 0.35923752 3.50555825 0.00163337 -0.00270268 -0.00262100 -S 2.50522749 1.15806791 1.32902673 0.00526771 0.00340910 -0.00200847 -Sc 0.48711559 2.47705003 1.30857976 -0.00404055 -0.00395330 -0.00365734 -4 -Lattice="3.12108665 -1.4e-07 -1.4e-07 0.0 3.12108665 -1.4e-07 0.0 0.0 5.59903285" Properties=species:S:1:pos:R:3:forces:R:3 energy=13.20545664 stress="-2.033600558004098 -0.0518806653716464 -0.23680258939277116 -0.0518806653716464 -1.254184967189605 -0.16917822466705165 -0.23680258939277116 -0.16917822466705165 -0.5087392530749878" free_energy=13.1672992 pbc="T T T" -Li 1.19243647 3.04969867 3.87675056 3.00985916 2.71917152 6.85015163 -S 2.24870526 1.78415304 2.91273250 -17.66589006 5.63230525 -12.08911808 -S 0.02313487 0.19388265 2.36496428 -3.48456590 -10.39412144 -19.27509446 -Sc 0.62421733 1.56054336 3.35941978 18.14059680 2.04264467 24.51406091 -4 -Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.36617495 stress="-0.9684348863393426 -0.006128863829692453 -0.1569353700932496 -0.006128863829692453 -0.8574598035727373 -0.03226519026609429 -0.1569353700932496 -0.03226519026609429 -0.07591859955443933" free_energy=-9.38973769 pbc="T T T" -Li 3.06086715 3.93004853 2.01496276 1.14105319 0.26610778 -2.92499656 -S 1.10039037 2.22298314 1.84149888 -4.95733527 12.06527008 -4.23172045 -S 1.18661182 0.48220640 2.12360304 1.12613780 -9.55782268 3.26035172 -Sc 2.95600626 1.92941192 2.29218090 2.69014428 -2.77355518 3.89636529 -4 -Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46408503 stress="-0.1796538160732098 -0.04342324212374377 -0.05179607831161782 -0.04342324212374377 -0.3027380527483977 0.10701362016154567 -0.05179607831161782 0.10701362016154567 -0.26560993224798907" free_energy=-18.52212377 pbc="T T T" -Li 2.99956619 3.67820312 1.99865943 0.00097157 -0.00165548 0.00118030 -S 1.15262895 2.57040411 2.37760322 -0.00371643 -0.00061510 -0.00107324 -S 1.15198524 0.50567786 0.32558283 0.00248370 -0.00054950 -0.00072336 -Sc 2.99969522 1.81036490 3.57040011 0.00026116 0.00282007 0.00061631 -4 -Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46408503 stress="-0.1796538160732098 -0.04342324212374377 -0.05179607831161782 -0.04342324212374377 -0.3027380527483977 0.10701362016154567 -0.05179607831161782 0.10701362016154567 -0.26560993224798907" free_energy=-18.52212377 pbc="T T T" -Li 2.99956619 3.67820312 1.99865943 0.00097157 -0.00165548 0.00118030 -S 1.15262895 2.57040411 2.37760322 -0.00371643 -0.00061510 -0.00107324 -S 1.15198524 0.50567786 0.32558283 0.00248370 -0.00054950 -0.00072336 -Sc 2.99969522 1.81036490 3.57040011 0.00026116 0.00282007 0.00061631 -4 -Lattice="4.14617956 -1.8e-07 -1.8e-07 0.0 4.14617956 -1.8e-07 0.0 0.0 4.14617956" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.38984284 stress="-0.25258277953022046 0.04226192265631142 -0.08858589979245314 0.04226192265631142 -0.2556624948100104 -0.055170098222918726 -0.08858589979245314 -0.055170098222918726 -0.049710522919896055" free_energy=-19.39994878 pbc="T T T" -Sc 3.34148086 3.56974984 2.84670506 4.71500785 2.60399203 5.65358257 -Li 1.09165827 1.54623859 2.17588619 0.82450589 0.61386149 0.16192000 -S 3.24759809 1.81034093 1.60577424 1.33836531 -4.29178754 -2.94138189 -S 1.65847182 3.73156166 1.65847205 -6.87787905 1.07393403 -2.87412067 -4 -Lattice="4.14617956 -1.8e-07 -1.8e-07 0.0 4.14617956 -1.8e-07 0.0 0.0 4.14617956" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.35856805 stress="-0.09885380944512658 -4.375297897244164e-07 -0.00014740830501076303 -4.375297897244164e-07 -0.09890779904831826 -2.6567401775433522e-05 -0.00014740830501076303 -2.6567401775433522e-05 0.06924649947432314" free_energy=-21.43011912 pbc="T T T" -Sc 3.36911751 3.70079419 2.86694516 0.00477360 -0.00067260 -0.00146714 -Li 1.29861275 1.62773141 2.51438902 0.00033416 0.00226642 0.00016112 -S 3.37340213 1.62789273 1.45250209 -0.00559776 0.00116679 -0.00169461 -S 1.29807665 3.70147276 1.45300125 0.00049000 -0.00276062 0.00300063 -4 -Lattice="4.48875254 -1.143e-05 -0.00033499 3.683e-05 4.48876879 -0.00027041 0.00026354 4.19e-06 3.227324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.00565866 stress="1.6517997863921895e-05 1.6292024026019294e-06 -4.1723864355616993e-07 1.6292024026019294e-06 1.585807062102401e-05 2.5933470418044938e-06 -4.1723864355616993e-07 2.5933470418044938e-06 1.9370018009939496e-05" free_energy=-23.04918267 pbc="T T T" -Sc 3.65013701 4.00677847 2.40774923 0.00000127 -0.00003061 0.00098853 -Li 1.40573370 1.76245961 2.42709824 0.00000326 0.00001404 0.00079500 -S 3.64997369 1.76246902 0.80700544 0.00002829 -0.00014575 -0.00092902 -S 1.40562670 4.00680392 0.80704822 -0.00003282 0.00016232 -0.00085451 -4 -Lattice="3.2708263 -3.01793462 -1.96607191 0.0 4.45041954 -1.96607191 0.0 0.0 4.86535434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.56571829 stress="-0.03217260011212866 0.03243150860237544 -0.031279176065480634 0.03243150860237544 -0.11942985977067629 -0.10037691817004449 -0.031279176065480634 -0.10037691817004449 -0.0961098064975584" free_energy=-19.58886924 pbc="T T T" -Sc 3.25911844 0.45651779 -1.02040230 -2.97430311 1.65841669 -3.15317986 -Li 3.00842809 -1.08468748 1.86420400 -0.22135380 -0.56951352 -0.73935214 -S 1.17428159 2.02596238 2.05918118 1.86198088 -4.08666825 0.88396190 -S 0.65416526 -0.28649698 0.03986033 1.33367602 2.99776508 3.00857010 -4 -Lattice="3.2708263 -3.01793462 -1.96607191 0.0 4.45041954 -1.96607191 0.0 0.0 4.86535434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.80903516 stress="-0.007686794658038741 0.003751810232381591 0.01592385832422203 0.003751810232381591 -0.0007329186774761855 -0.03378654679967229 0.01592385832422203 -0.03378654679967229 -0.034328852178942" free_energy=-21.81907905 pbc="T T T" -Sc 3.32245711 0.63978344 -1.05739850 -0.00403100 0.00260394 -0.00561048 -Li 2.53004779 -1.07693036 1.26605854 0.00220279 0.00451083 0.00663325 -S 1.38715881 1.52384424 2.56090528 -0.00119567 -0.00187823 -0.00136511 -S 0.85632967 0.02459839 0.17327790 0.00302388 -0.00523654 0.00034235 -4 -Lattice="4.25560836 -3.23842958 -3.43382629 0.01698742 3.46909224 -1.41905493 -0.84505864 0.98877222 5.72385944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.15480968 stress="6.287789916051683e-06 2.957795001173943e-06 2.7646577427826112e-06 2.957795001173943e-06 -2.3155686781570593e-05 -2.659631868721374e-07 2.7646577427826112e-06 -2.659631868721374e-07 -8.973673572156522e-06" free_energy=-23.1548684 pbc="T T T" -Sc -0.15532210 3.40413254 2.03812488 0.00041280 -0.00049218 0.00035941 -Li 2.41065927 -0.62825246 1.35737571 -0.00095723 0.00018760 -0.00001012 -S 1.47286086 1.63090200 2.60861017 0.00076374 -0.00041292 0.00023062 -S 0.56764615 -0.13753774 -0.15878312 -0.00021930 0.00071750 -0.00057991 -4 -Lattice="4.19281891 -1.8e-07 -1.8e-07 0.0 4.19281891 -1.8e-07 0.0 0.0 4.19281891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.76081229 stress="-0.49939080280080944 -0.04016181659664373 0.00468311288692598 -0.04016181659664373 -0.4865653256572598 0.05792398003140304 0.00468311288692598 0.05792398003140304 -0.029171979389302546" free_energy=-16.76923107 pbc="T T T" -Sc 2.34116073 1.47675231 1.98183448 7.16512518 9.50808192 -3.82698886 -Li 4.18430719 3.70613120 1.81441861 -0.28432106 -4.28377967 -0.59174379 -S 0.35960718 1.28838267 2.07034749 -7.42351506 4.77544543 -0.16606996 -S 2.09640945 3.77353710 2.51569160 0.54271094 -9.99974769 4.58480262 -4 -Lattice="4.19281891 -1.8e-07 -1.8e-07 0.0 4.19281891 -1.8e-07 0.0 0.0 4.19281891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.47875677 stress="-0.10391927612628911 -1.5809118464949704e-07 6.846118497549356e-05 -1.5809118464949704e-07 -0.10386628262426334 6.748078120501807e-05 6.846118497549356e-05 6.748078120501807e-05 0.06177746492179997" free_energy=-21.54549044 pbc="T T T" -Sc 2.24319845 1.51253937 1.31506986 0.00413618 0.00196292 0.00030328 -Li 4.34275617 3.60927368 1.73580795 -0.00249598 0.00140320 -0.00389145 -S 0.14841925 1.51330045 2.66592287 0.00218359 -0.00035247 0.00364029 -S 2.24711069 3.60968986 2.66549154 -0.00382380 -0.00301365 -0.00005213 -4 -Lattice="4.60552627 7.719e-05 0.00125357 7.527e-05 4.60507097 0.00054302 0.00045269 0.00017803 3.40518016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.07683331 stress="7.437269927238225e-06 1.596392661579899e-05 -6.143251544318128e-05 1.596392661579899e-05 -3.668194207618287e-05 -4.250711133582408e-05 -6.143251544318128e-05 -4.250711133582408e-05 -0.00020884812301962162" free_energy=-23.0896849 pbc="T T T" -Sc 2.46684771 1.66201307 0.86763835 0.00178597 0.00101443 -0.00884845 -Li 0.16396624 3.96463390 1.74593213 0.00016275 -0.00132304 0.03298484 -S 0.16369658 1.66174383 2.09806270 -0.00175614 0.00082695 -0.01176656 -S 2.46660177 3.96416059 2.09876923 -0.00019259 -0.00051834 -0.01236983 -4 -Lattice="4.44718534 -2.6e-07 -1.37659396 0.0 3.68824269 -1.6e-07 0.0 0.0 5.698495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37567272 stress="0.010084399840969144 -0.014134782648801964 0.029853092654739607 -0.014134782648801964 -0.08632828405081669 0.024384450548587108 0.029853092654739607 0.024384450548587108 -0.11214166894426825" free_energy=-18.38248829 pbc="T T T" -Sc 0.34516544 2.48186584 0.91423596 2.05560066 2.15231809 -2.64244334 -S 4.00246681 -0.00000023 3.31986144 0.18822660 -0.38690835 -0.04401670 -S 4.00246681 0.73764830 0.47061390 -2.43907823 -1.46509254 3.25143766 -Na 1.70469531 1.84412125 3.98894649 0.19525097 -0.30031720 -0.56497762 -4 -Lattice="4.44718534 -2.6e-07 -1.37659396 0.0 3.68824269 -1.6e-07 0.0 0.0 5.698495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.0823586 stress="0.013710069829275093 0.004196851010497532 -0.0049881355252890235 0.004196851010497532 -0.007260787305828599 0.017148798224431064 -0.0049881355252890235 0.017148798224431064 -0.09946804112047622" free_energy=-19.09833392 pbc="T T T" -Sc 0.38078513 2.51569138 0.77896113 0.00215552 -0.00415837 0.00442222 -S 3.74014286 0.02756737 3.48322418 0.00203456 0.00176017 -0.00303628 -S 4.19693044 0.70865004 0.80771042 -0.00120505 -0.00015186 -0.00174878 -Na 1.73693593 1.81172638 3.62376207 -0.00298502 0.00255007 0.00036284 -4 -Lattice="3.98219285 -0.06502642 -1.48504501 -0.02595701 3.85569067 -0.13736778 0.53161795 -0.0163044 7.61919778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.33473792 stress="1.159116277125993e-05 8.407625492171954e-05 -1.5212193015168482e-05 8.407625492171954e-05 -3.131334545060914e-05 5.2269124959634414e-05 -1.5212193015168482e-05 5.2269124959634414e-05 -8.719167299435855e-05" free_energy=-20.34797978 pbc="T T T" -Sc 0.08332625 2.95902610 1.03583945 -0.00353710 0.00841760 0.00153654 -S 3.83400656 3.48617005 5.05654946 0.00138007 -0.00609715 -0.00300073 -S 0.59583596 1.04171186 2.43727138 0.00048376 0.01445472 -0.00156839 -Na 1.54791869 1.54653661 5.05716015 0.00167327 -0.01677517 0.00303257 -16 -Lattice="8.93536297 -2.16222661 1.8553803 0.0 3.9658195 -0.63858077 0.0 0.0 9.39416844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.71112 stress="-0.07176797316676961 0.0064471432774011435 0.0052815471778478226 0.0064471432774011435 -0.020505677559815756 0.0016491488676702078 0.0052815471778478226 0.0016491488676702078 -0.055988746094178435" free_energy=-72.82158356 pbc="T T T" -Sc 6.06339953 0.72501783 4.37556098 -0.21340454 -1.73477259 0.28361650 -Sc 5.21229504 2.37403571 2.06263423 1.37895391 -0.60178520 -1.19557128 -Sc 3.72306793 2.07343686 8.90546065 -1.76457076 -0.22299120 0.14275765 -Sc 1.48922719 -0.02988616 7.30164132 2.18985100 -1.43571533 -2.34565700 -S 1.48922719 0.96156871 3.22775925 0.08345887 1.37580298 -0.22516369 -S 0.74461355 2.79417908 4.37276366 1.23600781 -1.38507269 0.37624273 -S 6.70152223 0.69172474 6.49896134 -1.59074924 -0.56750126 0.65002676 -S 8.19074942 1.32280850 8.21424097 0.64875569 1.17013635 2.49817691 -S 5.95690868 -1.11099947 9.79502625 -0.70703856 0.54498410 0.34007115 -S 7.44613578 -1.80185550 3.89469235 -1.07592979 1.32017996 -1.47165449 -S 1.48922719 -0.36037111 0.30923006 13.33327389 -4.08544421 0.49854541 -S 0.74461355 1.80272421 1.40101941 0.86781004 1.12831320 1.21173460 -Li 3.72306793 2.73440679 4.10194630 -1.81842765 0.12503692 0.88260445 -Li 5.21229504 -1.26129885 7.34508416 0.85423324 0.42275362 -0.35148335 -Li 0.00000000 1.65242480 8.34524578 -0.99777872 1.52476746 -0.61343516 -Li 0.00000000 0.00000000 0.00000000 -12.42444517 2.42130791 -0.68081120 -16 -Lattice="8.93536297 -2.16222661 1.8553803 0.0 3.9658195 -0.63858077 0.0 0.0 9.39416844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.71112 stress="-0.07176797316676961 0.0064471432774011435 0.0052815471778478226 0.0064471432774011435 -0.020505677559815756 0.0016491488676702078 0.0052815471778478226 0.0016491488676702078 -0.055988746094178435" free_energy=-72.82158356 pbc="T T T" -Sc 6.06339953 0.72501783 4.37556098 -0.21340454 -1.73477259 0.28361650 -Sc 5.21229504 2.37403571 2.06263423 1.37895391 -0.60178520 -1.19557128 -Sc 3.72306793 2.07343686 8.90546065 -1.76457076 -0.22299120 0.14275765 -Sc 1.48922719 -0.02988616 7.30164132 2.18985100 -1.43571533 -2.34565700 -S 1.48922719 0.96156871 3.22775925 0.08345887 1.37580298 -0.22516369 -S 0.74461355 2.79417908 4.37276366 1.23600781 -1.38507269 0.37624273 -S 6.70152223 0.69172474 6.49896134 -1.59074924 -0.56750126 0.65002676 -S 8.19074942 1.32280850 8.21424097 0.64875569 1.17013635 2.49817691 -S 5.95690868 -1.11099947 9.79502625 -0.70703856 0.54498410 0.34007115 -S 7.44613578 -1.80185550 3.89469235 -1.07592979 1.32017996 -1.47165449 -S 1.48922719 -0.36037111 0.30923006 13.33327389 -4.08544421 0.49854541 -S 0.74461355 1.80272421 1.40101941 0.86781004 1.12831320 1.21173460 -Li 3.72306793 2.73440679 4.10194630 -1.81842765 0.12503692 0.88260445 -Li 5.21229504 -1.26129885 7.34508416 0.85423324 0.42275362 -0.35148335 -Li 0.00000000 1.65242480 8.34524578 -0.99777872 1.52476746 -0.61343516 -Li 0.00000000 0.00000000 0.00000000 -12.42444517 2.42130791 -0.68081120 -4 -Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.61788414 stress="-0.7233393963402915 0.14320069460596638 -0.11898821180826459 0.14320069460596638 -0.7968429204718552 0.1229713281246252 -0.11898821180826459 0.1229713281246252 -0.1505373679086455" free_energy=-12.63627972 pbc="T T T" -Li 2.93243046 -0.62054951 0.15285937 0.15515524 0.39205971 -0.42863416 -S 0.67068099 0.82482589 1.74186502 -1.98937663 10.97857620 -2.86171998 -S 2.64065161 1.46591233 1.77461618 -7.57992403 0.22536062 -2.42858689 -Sc 1.04221631 3.00861949 2.19235552 9.41414542 -11.59599652 5.71894103 -4 -Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36627667 stress="-0.459979270376581 -0.14888465530778516 -0.07288588768177837 -0.14888465530778516 -0.17318663690863914 0.048674139241315785 -0.07288588768177837 0.048674139241315785 -0.05292227959091188" free_energy=-16.42226795 pbc="T T T" -Li 2.98846542 -0.44795292 -0.16019098 -0.00322075 -0.00543780 0.00241736 -S 0.63000739 0.84142589 1.39203252 -0.00115537 0.00376942 0.00519044 -S 2.59889685 1.32110614 1.69966530 -0.00016724 0.00445383 0.00009618 -Sc 1.06860974 2.96422907 2.93018925 0.00454337 -0.00278545 -0.00770397 -4 -Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.36627667 stress="-0.459979270376581 -0.14888465530778516 -0.07288588768177837 -0.14888465530778516 -0.17318663690863914 0.048674139241315785 -0.07288588768177837 0.048674139241315785 -0.05292227959091188" free_energy=-16.42226795 pbc="T T T" -Li 2.98846542 -0.44795292 -0.16019098 -0.00322075 -0.00543780 0.00241736 -S 0.63000739 0.84142589 1.39203252 -0.00115537 0.00376942 0.00519044 -S 2.59889685 1.32110614 1.69966530 -0.00016724 0.00445383 0.00009618 -Sc 1.06860974 2.96422907 2.93018925 0.00454337 -0.00278545 -0.00770397 -4 -Lattice="3.43903422 -1.9855276 -1.7e-07 0.0 3.9710548 -1.7e-07 0.0 0.0 4.06722119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.96037689 stress="-1.1205591315042114 0.2255155410766059 0.05866894513980915 0.2255155410766059 -1.0839694975843701 0.22254307506494855 0.05866894513980915 0.22254307506494855 -0.27186629336315427" free_energy=-1.97823598 pbc="T T T" -Li 0.46173540 0.83201414 2.32660224 -3.60047768 4.62125672 3.17550428 -S 2.33671494 0.80666580 2.50551798 -8.40342652 -18.72660595 13.08464548 -S 1.58730939 2.29038187 2.27400914 10.18508456 1.78668005 4.33356179 -Sc 0.34390342 3.37539660 1.62688863 1.81881964 12.31866918 -20.59371156 -4 -Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.65134983 stress="-1.004563503133849 -0.09322768627432465 -0.012625653119254406 -0.09322768627432465 -0.7495587525365044 -0.07108187499523899 -0.012625653119254406 -0.07108187499523899 -0.22350922276046736" free_energy=-8.67828992 pbc="T T T" -Li 1.84826801 1.89632792 2.10366933 3.75025319 -1.73956505 3.26764387 -S 0.32188232 1.95233899 1.18830429 7.18907988 -12.61904048 -10.10071057 -S 0.34263010 3.61847332 1.42611519 -12.18531778 12.35015089 0.81097310 -Sc 2.22938986 -0.42904616 1.84987600 1.24598472 2.00845464 6.02209360 -4 -Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.81666522 stress="-0.20445640728825196 -0.02934149851501815 0.12023910616908685 -0.02934149851501815 -0.33451335190647663 0.01216088955303273 0.12023910616908685 0.01216088955303273 -0.2700431408766691" free_energy=-17.83661996 pbc="T T T" -Li 1.88994199 1.85253602 2.40919947 -0.00216020 0.00831886 0.00105799 -S 0.64565218 1.66813444 0.71641368 -0.00274588 -0.00686044 0.00013293 -S -0.10474484 3.86153025 1.49425285 -0.00003746 -0.00392826 0.00198840 -Sc 2.31132094 -0.34410665 1.94809883 0.00494354 0.00246985 -0.00317932 -4 -Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.81666522 stress="-0.20445640728825196 -0.02934149851501815 0.12023910616908685 -0.02934149851501815 -0.33451335190647663 0.01216088955303273 0.12023910616908685 0.01216088955303273 -0.2700431408766691" free_energy=-17.83661996 pbc="T T T" -Li 1.88994199 1.85253602 2.40919947 -0.00216020 0.00831886 0.00105799 -S 0.64565218 1.66813444 0.71641368 -0.00274588 -0.00686044 0.00013293 -S -0.10474484 3.86153025 1.49425285 -0.00003746 -0.00392826 0.00198840 -Sc 2.31132094 -0.34410665 1.94809883 0.00494354 0.00246985 -0.00317932 -4 -Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.65179804 stress="-0.6377184249635508 0.06075544884146147 0.07718565757641095 0.06075544884146147 -1.1159126359160516 0.1952123799458702 0.07718565757641095 0.1952123799458702 -0.19635843029772412" free_energy=-7.66531618 pbc="T T T" -Li 0.25355342 1.08985258 1.38167883 5.14880431 4.09079265 0.45195973 -S 1.23605413 3.58732670 1.50204474 -11.75393132 6.51987631 1.46830195 -S 2.63000844 0.77471859 1.73702983 0.13352536 -21.88078707 7.90223955 -Sc 2.67295543 2.42507836 1.21039088 6.47160165 11.27011811 -9.82250124 -4 -Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18795334 stress="-0.19525913656372834 -0.07408836037735297 0.000353415361732883 -0.07408836037735297 -0.11054390620902013 0.00012089916772301962 0.000353415361732883 0.00012089916772301962 -0.2092668225695283" free_energy=-19.23777715 pbc="T T T" -Li 0.74437956 1.41668023 1.83239660 -0.00400060 0.00248478 0.00406698 -S 0.74244510 3.62166098 1.59456937 0.00005605 0.00319189 -0.00483527 -S 2.65427949 0.31654552 2.08155642 -0.00266000 -0.00062526 -0.00374028 -Sc 2.65146731 2.52208947 0.32262192 0.00660455 -0.00505142 0.00450857 -4 -Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18795334 stress="-0.19525913656372834 -0.07408836037735297 0.000353415361732883 -0.07408836037735297 -0.11054390620902013 0.00012089916772301962 0.000353415361732883 0.00012089916772301962 -0.2092668225695283" free_energy=-19.23777715 pbc="T T T" -Li 0.74437956 1.41668023 1.83239660 -0.00400060 0.00248478 0.00406698 -S 0.74244510 3.62166098 1.59456937 0.00005605 0.00319189 -0.00483527 -S 2.65427949 0.31654552 2.08155642 -0.00266000 -0.00062526 -0.00374028 -Sc 2.65146731 2.52208947 0.32262192 0.00660455 -0.00505142 0.00450857 -4 -Lattice="3.92597443 1.91267325 0.39771465 0.0 4.50701802 0.05398294 0.0 0.0 4.0995334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.26272747 stress="-0.6280543309685523 -0.2116117698875862 -0.01657171784016086 -0.2116117698875862 -0.565010433960765 -0.020959533633209786 -0.01657171784016086 -0.020959533633209786 -0.023679859746708897" free_energy=-10.28760521 pbc="T T T" -Sc 3.52952380 4.05281212 2.12559977 14.56263838 12.01173163 -1.33774275 -Li 0.71255195 4.20752164 1.55293563 -3.73590138 3.76975450 -2.67496946 -S 1.69743014 1.57148177 1.80833082 2.28585082 -13.20421919 -3.15290334 -S 1.96298722 3.20984564 2.27561550 -13.11258782 -2.57726695 7.16561555 -4 -Lattice="3.92597443 1.91267325 0.39771465 0.0 4.50701802 0.05398294 0.0 0.0 4.0995334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25614789 stress="0.050876174113250426 -0.02001730865601207 -0.011804164955644321 -0.02001730865601207 -0.2170503509634036 -0.003772281770646594 -0.011804164955644321 -0.003772281770646594 0.05136837469823103" free_energy=-18.32367456 pbc="T T T" -Sc 0.04659064 2.32460955 1.08610291 0.01553509 -0.01653493 -0.02581726 -Li 0.03709108 0.07761385 0.89676651 0.01708723 0.00314052 -0.00384645 -S 1.97425005 1.01090936 2.87722302 -0.03251867 -0.00544803 0.04609485 -S 1.91858692 3.20883709 2.45069168 -0.00010365 0.01884244 -0.01643115 -4 -Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.56693303 stress="-0.1060266740099969 0.04217124040061389 -0.0639028951869724 0.04217124040061389 -0.14198224223020695 -0.013602332762238246 -0.0639028951869724 -0.013602332762238246 -0.09579874501811231" free_energy=-17.59940174 pbc="T T T" -Sc 1.33644165 -0.83654805 0.70793108 -2.83317583 2.76395760 -5.19310009 -Li 1.46734919 1.18112650 2.03323015 0.04333572 1.48285839 -0.12295566 -S 2.08576257 -2.13451627 2.11032516 2.28352173 -2.48241331 5.72754571 -S 0.00000000 0.00000000 3.13572990 0.50631839 -1.76440268 -0.41148995 -4 -Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7055789 stress="-0.05055984122371735 -0.00504578104251913 -0.0027595817917954236 -0.00504578104251913 -0.049847293252926236 -0.06802183180377613 -0.0027595817917954236 -0.06802183180377613 0.015169807937819087" free_energy=-20.7560584 pbc="T T T" -Sc 1.51733013 -0.37820547 0.74476903 -0.00058902 0.00212975 0.00569709 -Li 0.90774859 1.74575089 2.04020735 0.00296075 0.00464424 -0.00354604 -S 2.64143525 -2.61846871 2.70668100 -0.00230472 -0.00452098 -0.00223732 -S -0.17696056 -0.53901453 2.49555892 -0.00006700 -0.00225300 0.00008628 -4 -Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.7055789 stress="-0.05055984122371735 -0.00504578104251913 -0.0027595817917954236 -0.00504578104251913 -0.049847293252926236 -0.06802183180377613 -0.0027595817917954236 -0.06802183180377613 0.015169807937819087" free_energy=-20.7560584 pbc="T T T" -Sc 1.51733013 -0.37820547 0.74476903 -0.00058902 0.00212975 0.00569709 -Li 0.90774859 1.74575089 2.04020735 0.00296075 0.00464424 -0.00354604 -S 2.64143525 -2.61846871 2.70668100 -0.00230472 -0.00452098 -0.00223732 -S -0.17696056 -0.53901453 2.49555892 -0.00006700 -0.00225300 0.00008628 -16 -Lattice="7.07683764 -3.1e-07 -3.1e-07 0.0 7.07683764 -3.1e-07 0.0 0.0 7.07683764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.07651399 stress="-0.03557761259276016 0.012906297802345264 0.006895877749410235 0.012906297802345264 -0.0032445263727568186 0.00933320483264413 0.006895877749410235 0.00933320483264413 -0.04117584754610845" free_energy=-72.19499848 pbc="T T T" -Sc 3.94065537 5.06413700 3.33809594 0.59647039 -2.90868420 0.62963060 -Sc 6.48710119 3.53841854 2.94868193 1.36388579 -1.21523633 -0.87423202 -Sc 1.76920941 3.53841874 4.71789155 0.09648388 -1.39461566 -0.87662514 -Sc 3.53841882 -0.00000015 1.17947281 -1.14546835 2.17222813 0.65036574 -S 1.76920941 1.17947289 6.48710106 0.17468267 1.17693799 -0.66937381 -S 4.71789178 1.17947276 6.48710094 -0.10387075 0.22180566 0.73155759 -S 5.89736468 1.17947271 1.76920910 0.31016508 1.86502603 -1.72381814 -S 1.17947296 6.48710114 0.58973611 -0.07114563 -1.55818060 0.29479792 -S 0.00000000 0.00000000 5.30762823 0.75534515 0.81663600 -1.05677037 -S 0.58973645 1.17947294 3.53841874 0.21223588 0.82951825 0.70568164 -S 4.71789178 -0.00000021 3.53841861 -0.08874406 1.41225496 1.21391730 -S 1.76920941 5.30762815 2.94868206 -2.86889765 -1.31504501 0.25145853 -Li 5.30762823 3.53841859 5.30762784 -0.43709929 -0.65225934 1.44892328 -Li 0.58973645 3.53841879 -0.00000018 -0.26478859 -0.31475806 0.91614382 -Li 2.94868237 5.89736455 5.89736429 -0.16733748 0.74650457 -0.29705498 -Li 5.30762823 5.30762800 1.17947250 1.63808298 0.11786761 -1.34460197 -16 -Lattice="7.23646931 -0.27985206 0.01316127 -0.3016857 7.14904661 -0.54733507 -0.02081097 -0.60464243 7.22385968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.08838332 stress="0.00037703785722348744 -0.000261578108530093 0.0001956819091789359 -0.000261578108530093 0.00017268320883489951 -0.00018117413288371462 0.0001956819091789359 -0.00018117413288371462 -0.0008652041304334081" free_energy=-83.33260627 pbc="T T T" -Sc 3.57871684 4.49034547 2.34392911 -0.20868880 0.01797536 -0.09581432 -Sc 6.40272905 2.61476840 2.77276476 -0.03593593 -0.03887404 -0.07260179 -Sc 1.97362807 2.45998904 4.39212541 0.03223996 -0.00451025 0.02421533 -Sc 3.13349785 0.84017146 1.73980976 -0.13065425 -0.09231272 -0.01732160 -S 1.63137129 1.41261456 6.76132572 -0.09184323 0.29878396 -0.08455477 -S 4.43323590 0.47155600 6.90521283 -0.00113056 0.05846969 -0.03419049 -S 5.84637894 0.79212288 1.18990281 0.04488702 0.08489518 -0.01301261 -S 1.35936363 5.99869669 -0.09252672 0.26944861 -0.16534747 0.11950171 -S 0.94693331 -0.51929733 6.05094070 -0.01750261 -0.15047096 -0.08226834 -S 0.59510914 0.89359998 3.29236170 0.04536012 0.08937411 -0.12182219 -S 4.04176110 -0.40997864 3.70745916 0.03630018 0.01903527 -0.00816290 -S 1.16858774 4.30259927 2.86741895 0.01449692 -0.07950106 0.04856395 -Li 4.92897508 1.98292159 5.23998981 0.01743917 -0.06843297 0.08925526 -Li 0.25312633 3.80628334 0.06247586 0.06736793 -0.05590564 0.08258476 -Li 2.96433987 5.78279518 5.21432664 -0.05156106 -0.00284784 0.04526829 -Li 6.24859166 5.77770531 0.39880550 0.00977654 0.08966939 0.12035972 -16 -Lattice="7.23646931 -0.27985206 0.01316127 -0.3016857 7.14904661 -0.54733507 -0.02081097 -0.60464243 7.22385968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.08838332 stress="0.00037703785722348744 -0.000261578108530093 0.0001956819091789359 -0.000261578108530093 0.00017268320883489951 -0.00018117413288371462 0.0001956819091789359 -0.00018117413288371462 -0.0008652041304334081" free_energy=-83.33260627 pbc="T T T" -Sc 3.57871684 4.49034547 2.34392911 -0.20868880 0.01797536 -0.09581432 -Sc 6.40272905 2.61476840 2.77276476 -0.03593593 -0.03887404 -0.07260179 -Sc 1.97362807 2.45998904 4.39212541 0.03223996 -0.00451025 0.02421533 -Sc 3.13349785 0.84017146 1.73980976 -0.13065425 -0.09231272 -0.01732160 -S 1.63137129 1.41261456 6.76132572 -0.09184323 0.29878396 -0.08455477 -S 4.43323590 0.47155600 6.90521283 -0.00113056 0.05846969 -0.03419049 -S 5.84637894 0.79212288 1.18990281 0.04488702 0.08489518 -0.01301261 -S 1.35936363 5.99869669 -0.09252672 0.26944861 -0.16534747 0.11950171 -S 0.94693331 -0.51929733 6.05094070 -0.01750261 -0.15047096 -0.08226834 -S 0.59510914 0.89359998 3.29236170 0.04536012 0.08937411 -0.12182219 -S 4.04176110 -0.40997864 3.70745916 0.03630018 0.01903527 -0.00816290 -S 1.16858774 4.30259927 2.86741895 0.01449692 -0.07950106 0.04856395 -Li 4.92897508 1.98292159 5.23998981 0.01743917 -0.06843297 0.08925526 -Li 0.25312633 3.80628334 0.06247586 0.06736793 -0.05590564 0.08258476 -Li 2.96433987 5.78279518 5.21432664 -0.05156106 -0.00284784 0.04526829 -Li 6.24859166 5.77770531 0.39880550 0.00977654 0.08966939 0.12035972 -16 -Lattice="7.68991653 -2.63926896 0.42423385 0.0 6.01851356 -1.96173135 0.0 0.0 7.91237555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.63027603 stress="0.010340705540770804 -0.003485605099649698 -0.00917580471412656 -0.003485605099649698 -0.001621230141719966 -0.002988791396549631 -0.00917580471412656 -0.002988791396549631 0.004504985247129628" free_energy=-75.74890633 pbc="T T T" -Sc 5.61802147 -0.88270558 7.55539451 0.46484851 -0.75930183 1.08590919 -Sc 5.12661105 3.25591530 -0.03322427 -0.62106554 0.07237231 -0.01070015 -Sc 0.00000000 2.50771400 5.11689359 1.38977562 1.61758899 -1.17910892 -Sc 2.56330548 4.13567164 1.14409365 -2.41326811 1.08324325 1.01144752 -S 1.92247913 0.34326837 4.39465561 0.46293275 -0.77788055 -0.36419114 -S 0.64082635 2.28777493 2.51478792 -1.57528641 1.08288809 -0.45111269 -S 3.20413191 1.90956137 1.17399232 1.47135402 1.00851448 -1.60552893 -S 0.64082635 0.78314654 6.96140854 -2.72955342 1.04852124 0.90431587 -S 6.40826375 1.31140877 3.82473730 -0.08959119 -0.56613658 -0.34750760 -S 3.84495826 -0.31654887 1.86325558 2.01703665 -2.94416598 -0.36392809 -S 1.28165278 4.57554978 5.02957579 0.87428623 -0.04465979 0.64729388 -S 2.56330548 2.63104325 4.93134966 0.87266257 0.27456271 0.31701214 -Li 7.04909018 1.59301250 1.05915401 0.42729108 -0.80950406 0.91414904 -Li 4.48578462 -0.53648794 4.53606689 0.23391385 1.28056164 -0.45413106 -Li 3.20413191 0.90647576 6.77586461 -0.94208474 0.34877644 -0.09041702 -Li 6.40826375 -2.19939079 4.96908058 0.15674814 -1.91538036 -0.01350205 -16 -Lattice="8.32476617 -3.6145941 0.15485166 -0.36230748 7.2080086 -1.97376434 -0.30657351 -0.34213702 6.84807981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.51285797 stress="0.0007443213154642983 -0.00020452841200265253 0.00021653928505508248 -0.00020452841200265253 -8.762652517666797e-05 -0.00020891342792960573 0.00021653928505508248 -0.00020891342792960573 -3.7852474697651016e-05" free_energy=-84.64109434 pbc="T T T" -Sc 5.86379553 -1.84471942 6.41569264 -0.07117036 0.05898444 0.00198431 -Sc 5.09392883 3.83309098 0.07553770 0.02216929 0.01236252 -0.06241086 -Sc -0.09069685 2.58463103 3.79604614 0.04156756 -0.04918064 -0.05978577 -Sc 1.95279563 4.68005940 1.08395795 -0.00177389 -0.01286170 -0.05434846 -S 2.66885348 -0.43752537 4.01045707 -0.07919760 -0.06866633 0.10210277 -S -0.47045776 3.30079575 1.23476172 0.01268309 -0.02476588 -0.04018270 -S 3.33234977 2.61404908 0.96394043 0.06746402 0.01514523 0.04062898 -S -0.21246202 1.12943198 5.90057442 -0.03076072 0.04326556 -0.05172732 -S 6.77336584 0.86323694 2.90626731 -0.05869648 -0.02195122 0.05599873 -S 4.36942537 -1.43014414 1.26247675 -0.07934517 0.01776065 0.01579244 -S 1.35679910 4.46234980 4.21961667 -0.02399259 -0.07375088 0.03848568 -S 2.36027570 2.63413573 4.06020786 0.11353730 -0.01341328 0.05942529 -Li 6.79581849 1.40309893 0.35974155 0.02053039 0.03680839 -0.05306598 -Li 4.87307832 -0.40111787 3.35781080 -0.14189304 0.13488738 -0.08096216 -Li 2.18727826 1.01802237 5.86064678 0.03402479 0.01042843 0.05462407 -Li 7.36898622 -4.06042706 4.58952759 0.17485341 -0.06505268 0.03344097 -16 -Lattice="8.32476617 -3.6145941 0.15485166 -0.36230748 7.2080086 -1.97376434 -0.30657351 -0.34213702 6.84807981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.51285797 stress="0.0007443213154642983 -0.00020452841200265253 0.00021653928505508248 -0.00020452841200265253 -8.762652517666797e-05 -0.00020891342792960573 0.00021653928505508248 -0.00020891342792960573 -3.7852474697651016e-05" free_energy=-84.64109434 pbc="T T T" -Sc 5.86379553 -1.84471942 6.41569264 -0.07117036 0.05898444 0.00198431 -Sc 5.09392883 3.83309098 0.07553770 0.02216929 0.01236252 -0.06241086 -Sc -0.09069685 2.58463103 3.79604614 0.04156756 -0.04918064 -0.05978577 -Sc 1.95279563 4.68005940 1.08395795 -0.00177389 -0.01286170 -0.05434846 -S 2.66885348 -0.43752537 4.01045707 -0.07919760 -0.06866633 0.10210277 -S -0.47045776 3.30079575 1.23476172 0.01268309 -0.02476588 -0.04018270 -S 3.33234977 2.61404908 0.96394043 0.06746402 0.01514523 0.04062898 -S -0.21246202 1.12943198 5.90057442 -0.03076072 0.04326556 -0.05172732 -S 6.77336584 0.86323694 2.90626731 -0.05869648 -0.02195122 0.05599873 -S 4.36942537 -1.43014414 1.26247675 -0.07934517 0.01776065 0.01579244 -S 1.35679910 4.46234980 4.21961667 -0.02399259 -0.07375088 0.03848568 -S 2.36027570 2.63413573 4.06020786 0.11353730 -0.01341328 0.05942529 -Li 6.79581849 1.40309893 0.35974155 0.02053039 0.03680839 -0.05306598 -Li 4.87307832 -0.40111787 3.35781080 -0.14189304 0.13488738 -0.08096216 -Li 2.18727826 1.01802237 5.86064678 0.03402479 0.01042843 0.05462407 -Li 7.36898622 -4.06042706 4.58952759 0.17485341 -0.06505268 0.03344097 -16 -Lattice="6.81454721 0.85680915 0.98902859 0.0 6.86820032 0.98902859 0.0 0.0 6.93904556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.15368749 stress="-0.1398978415301565 -0.08126095263766317 -0.1692240501703369 -0.08126095263766317 -0.09414087990791384 -0.14904815570880164 -0.1692240501703369 -0.14904815570880164 -0.34495324679250244" free_energy=-6.22365249 pbc="T T T" -Sc 6.50616339 7.44824083 8.37457778 -108.07253656 -95.58235648 -190.73429386 -Sc 3.97515252 1.07215534 5.86363656 0.47865048 0.17472697 1.88560407 -Sc 0.56787891 4.07785092 1.81586000 -0.91331597 -0.35648377 1.39560087 -Sc 2.83939469 2.64640390 3.63304045 0.58837292 1.91961841 -0.63588964 -S 5.67878932 3.00340771 6.35815085 -1.25332668 -2.32316333 0.89421142 -S 0.56787891 2.93315092 3.96403708 0.14801428 0.12895001 -0.78775129 -S 2.83939469 4.36345398 1.56728236 1.71047691 -0.77629782 0.47098199 -S 3.40727360 5.57955481 6.44056991 1.39988082 1.10826429 0.25388236 -S 1.13575789 4.72160176 6.60672844 -1.67963518 0.73932396 -1.43831933 -S 5.67878932 6.43750787 3.38314237 0.07048014 3.17745334 1.03345468 -S 2.83939469 0.35700382 3.88161803 -0.41854915 -1.45294416 -0.71793587 -S 4.54303150 4.57765627 3.54930090 -0.71021060 -2.41445078 -0.60861011 -Li 1.70363680 1.93125237 0.49451429 0.28113677 0.56222888 -0.30406903 -Li 6.24666830 2.50245847 2.88862808 -0.88227774 -0.15068153 0.71062240 -Li 6.24666830 7.08125871 5.86099564 0.86528846 -0.83455507 -0.79442866 -Li 0.00000000 0.00000000 0.00000000 108.38755109 96.08036709 189.37694000 -16 -Lattice="6.81454721 0.85680915 0.98902859 0.0 6.86820032 0.98902859 0.0 0.0 6.93904556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.15368749 stress="-0.1398978415301565 -0.08126095263766317 -0.1692240501703369 -0.08126095263766317 -0.09414087990791384 -0.14904815570880164 -0.1692240501703369 -0.14904815570880164 -0.34495324679250244" free_energy=-6.22365249 pbc="T T T" -Sc 6.50616339 7.44824083 8.37457778 -108.07253656 -95.58235648 -190.73429386 -Sc 3.97515252 1.07215534 5.86363656 0.47865048 0.17472697 1.88560407 -Sc 0.56787891 4.07785092 1.81586000 -0.91331597 -0.35648377 1.39560087 -Sc 2.83939469 2.64640390 3.63304045 0.58837292 1.91961841 -0.63588964 -S 5.67878932 3.00340771 6.35815085 -1.25332668 -2.32316333 0.89421142 -S 0.56787891 2.93315092 3.96403708 0.14801428 0.12895001 -0.78775129 -S 2.83939469 4.36345398 1.56728236 1.71047691 -0.77629782 0.47098199 -S 3.40727360 5.57955481 6.44056991 1.39988082 1.10826429 0.25388236 -S 1.13575789 4.72160176 6.60672844 -1.67963518 0.73932396 -1.43831933 -S 5.67878932 6.43750787 3.38314237 0.07048014 3.17745334 1.03345468 -S 2.83939469 0.35700382 3.88161803 -0.41854915 -1.45294416 -0.71793587 -S 4.54303150 4.57765627 3.54930090 -0.71021060 -2.41445078 -0.60861011 -Li 1.70363680 1.93125237 0.49451429 0.28113677 0.56222888 -0.30406903 -Li 6.24666830 2.50245847 2.88862808 -0.88227774 -0.15068153 0.71062240 -Li 6.24666830 7.08125871 5.86099564 0.86528846 -0.83455507 -0.79442866 -Li 0.00000000 0.00000000 0.00000000 108.38755109 96.08036709 189.37694000 -4 -Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.66023628 stress="-0.5870154218580395 -0.17028562523510765 -0.21593022940707737 -0.17028562523510765 -0.44977547160198833 0.0011026998815635196 -0.21593022940707737 0.0011026998815635196 -0.3020340258231785" free_energy=-13.67865385 pbc="T T T" -Li 2.83483851 0.99667748 2.17002365 -0.57505871 -2.03698795 1.01725112 -S 0.85886453 2.55995005 1.49417764 2.35113082 1.73403762 3.77379130 -S 0.76625674 0.48595399 2.37268602 -1.46479004 -0.24181662 2.33922256 -Sc 2.86828309 2.90249516 1.65491283 -0.31128207 0.54476696 -7.13026498 -4 -Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.39553959 stress="-0.1735017305028447 -0.021401254777315998 0.1014822269088 -0.021401254777315998 -0.5103688731656221 0.0177122699030711 0.1014822269088 0.0177122699030711 -0.2672450398359976" free_energy=-18.40485807 pbc="T T T" -Li 2.49000947 0.81824293 1.87184229 0.00067991 -0.00373507 0.00352669 -S 1.12022843 2.63012936 1.94377445 -0.00042181 0.00223135 -0.00312753 -S 0.53992962 0.46990966 2.73755231 -0.00042630 0.00006588 -0.00109165 -Sc 3.17807530 3.02679472 1.13863106 0.00016820 0.00143784 0.00069249 -4 -Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.39553959 stress="-0.1735017305028447 -0.021401254777315998 0.1014822269088 -0.021401254777315998 -0.5103688731656221 0.0177122699030711 0.1014822269088 0.0177122699030711 -0.2672450398359976" free_energy=-18.40485807 pbc="T T T" -Li 2.49000947 0.81824293 1.87184229 0.00067991 -0.00373507 0.00352669 -S 1.12022843 2.63012936 1.94377445 -0.00042181 0.00223135 -0.00312753 -S 0.53992962 0.46990966 2.73755231 -0.00042630 0.00006588 -0.00109165 -Sc 3.17807530 3.02679472 1.13863106 0.00016820 0.00143784 0.00069249 -16 -Lattice="7.58815893 -2.3e-07 2.90353331 0.0 7.06326778 -3.1e-07 0.0 0.0 6.04335888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.95286235 stress="-0.10232944975076247 0.06813810202491254 -0.008001825518836082 0.06813810202491254 -0.1459489075450626 -0.009215066321856542 -0.008001825518836082 -0.009215066321856542 -0.12983014371794785" free_energy=-61.05446392 pbc="T T T" -Sc 3.07577827 4.10161521 5.82777439 0.15226533 -1.91179608 0.04858845 -Sc 2.52938628 5.88605638 3.48591039 0.94033618 0.19877663 5.34512985 -Sc 5.69111920 2.94302809 6.71016901 1.52811956 -3.64203300 -4.31723651 -Sc 1.26469318 6.47466212 6.02366760 10.21299313 -2.61530216 0.81080187 -S 5.69111920 1.17721115 4.69571615 -0.67719089 -2.00097651 1.38281486 -S 6.95581238 1.17721111 2.66157216 -9.22715438 20.16541515 -5.94198609 -S 0.63234655 2.35442255 2.76002722 0.04361041 0.81977383 0.22941477 -S 3.16173291 3.53163379 3.72787162 -0.13348520 -1.29918217 -1.43887656 -S 1.89703973 0.58860557 2.23672302 -1.91123215 3.02437465 -1.25384091 -S 5.05877265 0.58860547 6.97182124 -0.97319011 0.47122448 -1.43442643 -S 2.52938628 5.29745076 1.47145741 0.08220583 -0.65512374 -1.80247763 -S 5.69111920 3.53163372 2.68126305 0.70738541 3.39203394 3.79032462 -Li 0.00000000 4.70884521 4.53251895 -0.33521344 -0.76308834 -0.03365376 -Li 5.69111920 5.29745066 4.69571597 0.11525416 0.39862541 -0.51830639 -Li 3.16173291 1.17721122 5.23871144 0.90206377 0.35027569 -0.35777213 -Li 0.00000000 0.00000000 0.00000000 -1.42676762 -15.93299778 5.49150197 -16 -Lattice="8.30773711 0.74709307 2.75981192 0.63971268 7.1211795 0.0553438 -0.41186917 0.08079328 6.77083744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.3296698 stress="0.004242547863796665 -0.0004996308956251623 -0.00028876973611622437 -0.0004996308956251623 0.004518512657103429 0.002059083921941598 -0.00028876973611622437 0.002059083921941598 0.004821679726010892" free_energy=-81.5341196 pbc="T T T" -Sc 3.71165498 4.23308476 6.53352862 -0.06913863 0.06432030 0.15290885 -Sc 2.79318881 6.16180952 3.84514309 -0.09157759 0.11400684 -0.27071179 -Sc 6.79297892 2.71811978 7.19138651 0.24882960 -0.27695801 -0.19064642 -Sc 2.52234817 7.55452297 6.89415857 -0.05281860 0.10431684 0.06193326 -S 5.95869196 1.28940186 5.14664449 -0.13548773 0.07966627 0.06040169 -S 8.05429751 2.93787158 2.79864863 0.20077787 -0.21641933 -0.11256355 -S 0.61322023 2.27187271 3.18680994 -0.14086692 -0.15788654 0.03477408 -S 3.05737738 3.82469429 4.30011011 -0.06366233 0.01323964 0.20181699 -S 0.86045218 0.44144408 2.15157968 0.04658743 0.11757059 0.29338495 -S 5.53984399 0.48104942 7.08256134 -0.03613455 0.07358186 0.05487685 -S 3.67861445 5.66222958 1.57697929 0.26093315 -0.02194009 -0.07353786 -S 7.07963485 4.61755884 1.93135530 -0.06377930 0.04942659 -0.15062235 -Li 0.31779995 5.13423596 5.34262284 0.00139037 -0.14262913 -0.04664977 -Li 5.74395204 6.11450806 5.22745745 0.00474359 0.07610936 0.08138883 -Li 3.75278020 1.63955544 4.60845837 -0.07579482 0.10721593 -0.16608396 -Li -0.95358299 -0.04412154 0.50954609 -0.03400154 0.01637888 0.06933020 -16 -Lattice="8.30773711 0.74709307 2.75981192 0.63971268 7.1211795 0.0553438 -0.41186917 0.08079328 6.77083744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.3296698 stress="0.004242547863796665 -0.0004996308956251623 -0.00028876973611622437 -0.0004996308956251623 0.004518512657103429 0.002059083921941598 -0.00028876973611622437 0.002059083921941598 0.004821679726010892" free_energy=-81.5341196 pbc="T T T" -Sc 3.71165498 4.23308476 6.53352862 -0.06913863 0.06432030 0.15290885 -Sc 2.79318881 6.16180952 3.84514309 -0.09157759 0.11400684 -0.27071179 -Sc 6.79297892 2.71811978 7.19138651 0.24882960 -0.27695801 -0.19064642 -Sc 2.52234817 7.55452297 6.89415857 -0.05281860 0.10431684 0.06193326 -S 5.95869196 1.28940186 5.14664449 -0.13548773 0.07966627 0.06040169 -S 8.05429751 2.93787158 2.79864863 0.20077787 -0.21641933 -0.11256355 -S 0.61322023 2.27187271 3.18680994 -0.14086692 -0.15788654 0.03477408 -S 3.05737738 3.82469429 4.30011011 -0.06366233 0.01323964 0.20181699 -S 0.86045218 0.44144408 2.15157968 0.04658743 0.11757059 0.29338495 -S 5.53984399 0.48104942 7.08256134 -0.03613455 0.07358186 0.05487685 -S 3.67861445 5.66222958 1.57697929 0.26093315 -0.02194009 -0.07353786 -S 7.07963485 4.61755884 1.93135530 -0.06377930 0.04942659 -0.15062235 -Li 0.31779995 5.13423596 5.34262284 0.00139037 -0.14262913 -0.04664977 -Li 5.74395204 6.11450806 5.22745745 0.00474359 0.07610936 0.08138883 -Li 3.75278020 1.63955544 4.60845837 -0.07579482 0.10721593 -0.16608396 -Li -0.95358299 -0.04412154 0.50954609 -0.03400154 0.01637888 0.06933020 -16 -Lattice="7.94697995 -3.5e-07 -3.5e-07 0.0 5.26296203 -2.3e-07 0.0 0.0 8.04693874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.3152393 stress="-0.025438296197113002 -0.00948259781272674 -0.0049917625973137664 -0.00948259781272674 -0.011418770728825757 -0.017802994145400527 -0.0049917625973137664 -0.017802994145400527 -0.03677337994769971" free_energy=-78.4141532 pbc="T T T" -Sc 3.39320802 3.74045138 2.28100208 -0.70645559 -0.27869155 0.93714721 -Sc 5.29798666 -0.00000023 4.02346914 -0.04678570 -0.15864090 -0.45994833 -Sc 0.66224830 3.07006114 1.34115632 0.50388959 -1.83129605 -2.43006465 -Sc 7.28473165 4.38580135 6.03520354 -0.75327020 0.29290461 1.74208988 -S 1.32449668 3.07006111 6.70578206 -0.36226592 0.76714112 -0.03526882 -S 6.62248327 3.07006087 -0.00000043 -0.32041107 -1.34143080 -1.41836143 -S 3.31124167 2.19290072 0.67057796 -0.43002297 -0.89034504 -0.19733520 -S 4.63573828 4.82438167 6.70578184 0.95648557 1.10390369 -1.58713330 -S 3.97348998 1.31574033 5.36462562 0.59844744 0.08594223 0.70544966 -S 1.32449668 -0.00000006 5.36462580 0.29861063 -0.11792164 -0.19659033 -S 1.32449668 2.19290081 3.35289101 0.19320772 0.68955260 0.85978734 -S 5.96023496 3.50864111 2.01173427 -0.55356599 0.95141616 2.51749819 -Li 0.00000000 4.38580167 3.35289098 0.60888752 0.40346997 0.58825879 -Li 1.32449668 -0.00000006 -0.00000006 1.15519136 0.84910077 -0.84522415 -Li 5.96023496 2.63148075 4.69404719 -0.44398767 -0.67663561 -0.10922617 -Li 6.62248327 0.43857986 0.67057789 -0.69795471 0.15153045 -0.07107869 -16 -Lattice="8.26118333 -0.07359318 0.14140493 -0.04186716 5.44383992 0.66681914 0.08769729 1.09639527 8.11678834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.57307748 stress="0.00016711749286811215 -0.0003071284486440061 0.00014145608983286446 -0.0003071284486440061 1.906694905131398e-05 -3.1368245764880406e-05 0.00014145608983286446 -3.1368245764880406e-05 -0.0001000663584267925" free_energy=-86.73683418 pbc="T T T" -Sc 3.75754498 3.12607049 2.46215678 0.03706513 0.03416025 -0.05073907 -Sc 5.62851422 0.90649960 4.05766762 -0.00360987 0.00470280 0.01539488 -Sc 0.59152084 2.65615090 1.16374073 0.05765244 -0.05628893 -0.04996319 -Sc 7.29903051 5.69955887 7.42309158 -0.03645219 -0.01502404 0.01935779 -S 0.91544327 4.35022962 6.63155577 0.02412119 0.00542166 0.02036222 -S 6.47789796 2.33175312 0.43384380 0.00486883 -0.00441481 0.00926156 -S 2.75929294 1.52517826 1.00413721 0.07596007 -0.10154874 0.08170060 -S 4.80650905 5.68808330 7.27240004 -0.04413017 0.01495464 -0.01143002 -S 4.47473521 2.18387567 5.72647422 -0.04699191 0.03121768 -0.02171659 -S 1.25444981 0.98459822 5.59542517 -0.07645626 0.03551447 0.02928565 -S 1.54204666 3.89659102 3.02371108 -0.01769776 -0.03725178 -0.04183150 -S 5.79589867 4.16505064 3.60029611 0.00836357 0.00199250 0.01838010 -Li 0.54361360 5.67635215 4.12528623 0.07155799 0.01600284 -0.00849160 -Li 2.65003243 -0.03420347 -0.68053827 -0.01693578 0.09079215 -0.04071239 -Li 6.51633646 3.45468214 5.86804542 -0.00167739 -0.02051275 0.02064262 -Li 6.60688073 0.16748111 1.29302490 -0.03563789 0.00028206 0.01049895 -16 -Lattice="8.26118333 -0.07359318 0.14140493 -0.04186716 5.44383992 0.66681914 0.08769729 1.09639527 8.11678834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.57307748 stress="0.00016711749286811215 -0.0003071284486440061 0.00014145608983286446 -0.0003071284486440061 1.906694905131398e-05 -3.1368245764880406e-05 0.00014145608983286446 -3.1368245764880406e-05 -0.0001000663584267925" free_energy=-86.73683418 pbc="T T T" -Sc 3.75754498 3.12607049 2.46215678 0.03706513 0.03416025 -0.05073907 -Sc 5.62851422 0.90649960 4.05766762 -0.00360987 0.00470280 0.01539488 -Sc 0.59152084 2.65615090 1.16374073 0.05765244 -0.05628893 -0.04996319 -Sc 7.29903051 5.69955887 7.42309158 -0.03645219 -0.01502404 0.01935779 -S 0.91544327 4.35022962 6.63155577 0.02412119 0.00542166 0.02036222 -S 6.47789796 2.33175312 0.43384380 0.00486883 -0.00441481 0.00926156 -S 2.75929294 1.52517826 1.00413721 0.07596007 -0.10154874 0.08170060 -S 4.80650905 5.68808330 7.27240004 -0.04413017 0.01495464 -0.01143002 -S 4.47473521 2.18387567 5.72647422 -0.04699191 0.03121768 -0.02171659 -S 1.25444981 0.98459822 5.59542517 -0.07645626 0.03551447 0.02928565 -S 1.54204666 3.89659102 3.02371108 -0.01769776 -0.03725178 -0.04183150 -S 5.79589867 4.16505064 3.60029611 0.00836357 0.00199250 0.01838010 -Li 0.54361360 5.67635215 4.12528623 0.07155799 0.01600284 -0.00849160 -Li 2.65003243 -0.03420347 -0.68053827 -0.01693578 0.09079215 -0.04071239 -Li 6.51633646 3.45468214 5.86804542 -0.00167739 -0.02051275 0.02064262 -Li 6.60688073 0.16748111 1.29302490 -0.03563789 0.00028206 0.01049895 -16 -Lattice="5.99650708 -2.6e-07 -2.6e-07 0.0 7.40093621 -3.2e-07 0.0 0.0 7.38589684" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.53472377 stress="-0.06792166168650163 -0.008286370327492923 0.007889897297145732 -0.008286370327492923 -0.07093384883075683 0.0027744313656133963 0.007889897297145732 0.0027744313656133963 -0.07506521173049438" free_energy=-69.62282411 pbc="T T T" -Sc 1.28214706 4.80738397 1.29830856 0.17726547 -0.16314918 -0.58903999 -Sc 4.99708921 5.55070194 3.07745658 -2.30782167 1.17108329 -1.42548177 -Sc 0.00000000 2.46697871 -0.00000011 -1.33872086 0.20180974 2.73435223 -Sc 1.99883567 1.23348931 5.53942249 0.17389542 -0.24535013 -0.75315904 -S 0.00000000 0.00000000 4.30843980 0.89909007 1.98925019 0.88873234 -S 3.99767141 6.78419138 4.92393078 -0.56232856 -0.42741757 0.54926846 -S 3.99767141 1.23348922 6.77040523 1.25538606 0.21737667 1.17765679 -S 3.99767141 1.85023388 1.84647396 1.41373024 0.33650420 -0.31450325 -S 2.99825354 4.31721263 3.07745672 0.40875103 -3.17961806 0.07447056 -S 1.99883567 3.70046802 6.77040521 -0.17686869 -1.24716404 -1.65717506 -S 2.99825354 6.16744669 1.84647381 1.20501309 2.62355131 -1.23928287 -S 0.99941787 4.93395745 3.69294816 1.33062839 -1.95396761 3.22507105 -Li 5.49679818 2.46697847 4.92393091 -0.81696281 -0.31242222 -1.75684241 -Li 5.49679818 6.78419131 0.61549085 -10.66957972 -9.84809961 11.26842064 -Li 5.49679818 4.93395726 6.15491356 0.05373861 0.64002899 -0.47946824 -Li 0.00000000 0.00000000 0.00000000 8.95478393 10.19758404 -11.70301945 -16 -Lattice="5.99650708 -2.6e-07 -2.6e-07 0.0 7.40093621 -3.2e-07 0.0 0.0 7.38589684" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.53472377 stress="-0.06792166168650163 -0.008286370327492923 0.007889897297145732 -0.008286370327492923 -0.07093384883075683 0.0027744313656133963 0.007889897297145732 0.0027744313656133963 -0.07506521173049438" free_energy=-69.62282411 pbc="T T T" -Sc 1.28214706 4.80738397 1.29830856 0.17726547 -0.16314918 -0.58903999 -Sc 4.99708921 5.55070194 3.07745658 -2.30782167 1.17108329 -1.42548177 -Sc 0.00000000 2.46697871 -0.00000011 -1.33872086 0.20180974 2.73435223 -Sc 1.99883567 1.23348931 5.53942249 0.17389542 -0.24535013 -0.75315904 -S 0.00000000 0.00000000 4.30843980 0.89909007 1.98925019 0.88873234 -S 3.99767141 6.78419138 4.92393078 -0.56232856 -0.42741757 0.54926846 -S 3.99767141 1.23348922 6.77040523 1.25538606 0.21737667 1.17765679 -S 3.99767141 1.85023388 1.84647396 1.41373024 0.33650420 -0.31450325 -S 2.99825354 4.31721263 3.07745672 0.40875103 -3.17961806 0.07447056 -S 1.99883567 3.70046802 6.77040521 -0.17686869 -1.24716404 -1.65717506 -S 2.99825354 6.16744669 1.84647381 1.20501309 2.62355131 -1.23928287 -S 0.99941787 4.93395745 3.69294816 1.33062839 -1.95396761 3.22507105 -Li 5.49679818 2.46697847 4.92393091 -0.81696281 -0.31242222 -1.75684241 -Li 5.49679818 6.78419131 0.61549085 -10.66957972 -9.84809961 11.26842064 -Li 5.49679818 4.93395726 6.15491356 0.05373861 0.64002899 -0.47946824 -Li 0.00000000 0.00000000 0.00000000 8.95478393 10.19758404 -11.70301945 -16 -Lattice="7.66577809 -4.42583964 -3.9e-07 0.0 8.85167838 -3.9e-07 0.0 0.0 5.13015043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.47789356 stress="0.0011595504177762622 0.005541903798075943 -6.463637570013406e-05 0.005541903798075943 -0.048563709843143905 -0.01478806599872213 -6.463637570013406e-05 -0.01478806599872213 -0.04042801430822127" free_energy=-66.63571858 pbc="T T T" -Sc 3.82769893 1.29104738 1.34701843 -2.15595278 0.13276811 0.24141652 -Sc 4.47170386 2.58173925 3.84761237 1.00830980 -0.51047809 0.23596219 -Sc 5.11051875 -0.73764018 4.70263755 0.42623146 0.47540004 0.54652912 -Sc 4.47170386 5.53229877 3.84761224 -1.34494899 -0.68661463 -0.47620428 -S 6.38814838 -2.95055985 -0.00000036 -0.82011805 -1.12655193 0.24705135 -S 0.63881482 -0.36881996 3.84761279 -0.37723804 -0.89742787 -0.17822596 -S 0.63881482 7.00757867 1.28253725 -1.20065891 2.64991308 3.86467137 -S 2.55525934 5.90111876 2.13756224 1.80722475 -0.00058547 0.27072113 -S 1.27762971 4.42583907 0.85502480 0.55097460 -1.69532837 0.06573739 -S 1.27762971 1.47527964 1.28253744 2.82445045 -0.31303216 0.55784885 -S 7.02696327 -1.10646025 1.28253712 -1.37561966 1.19379649 0.29030172 -S 0.63881482 6.26993883 4.70263759 -0.00398893 0.01895407 -4.28863586 -Li 5.11051875 3.68819901 1.28253705 0.78088096 1.14913807 -0.09568717 -Li 6.38814838 0.73763950 2.99258721 1.27217789 0.47025326 -1.02453864 -Li 1.91644452 3.31937928 3.84761253 -1.06193694 -0.00263621 -0.18262675 -Li 4.47170386 -1.10646002 2.13756240 -0.32978762 -0.85756839 -0.07432097 -16 -Lattice="8.30290505 -4.88424122 0.42157181 -0.43032476 9.24834196 -0.92544446 -0.02740415 -0.53481243 5.40206268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.18766605 stress="0.00018008276132249005 -0.00010039318881066025 -0.000342659550060013 -0.00010039318881066025 1.3784841017697618e-05 0.00011784551562469036 -0.000342659550060013 0.00011784551562469036 -0.00022726788998967274" free_energy=-72.50367567 pbc="T T T" -Sc 3.64837755 1.12449706 1.07366984 0.01513843 -0.00946307 -0.04756155 -Sc 4.38432292 1.61433813 3.85679981 0.06216653 -0.01974831 -0.00643672 -Sc 5.87855551 -1.13184084 4.84405333 0.05421255 -0.04141263 -0.06579364 -Sc 4.66446897 4.76002085 3.21931664 0.02445017 -0.04458485 0.00748802 -S 6.50436469 -4.07548767 0.55261118 0.01752227 -0.01455676 -0.04744417 -S 1.31523604 -1.21526598 4.25336528 -0.03168466 -0.02063627 0.02917543 -S -0.01123657 7.54245677 0.93190317 -0.07129807 0.03003218 -0.00461919 -S 3.12365816 5.69151482 1.74398033 0.01739523 -0.06529647 0.05721078 -S 1.26991212 4.06614371 1.26106445 0.02583645 0.00766091 0.04440568 -S 1.35871617 1.19741872 1.12505460 -0.01918918 0.06524846 0.05774049 -S 7.43886545 -1.10887129 1.16919626 -0.08130889 -0.01828182 -0.02375523 -S 0.14952791 6.37551124 4.28687378 -0.08720078 0.01333782 0.02131532 -Li 5.03271090 3.67947742 0.79217459 0.02415569 0.00547189 -0.03388536 -Li 7.11160618 0.92578657 2.27742668 0.05777748 0.00559994 0.01953283 -Li 1.15025464 3.65443791 3.85160998 0.01551677 0.17347584 0.05766541 -Li 4.32665046 -1.54251877 2.18323427 -0.02348999 -0.06684686 -0.06503809 -16 -Lattice="8.30290505 -4.88424122 0.42157181 -0.43032476 9.24834196 -0.92544446 -0.02740415 -0.53481243 5.40206268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.18766605 stress="0.00018008276132249005 -0.00010039318881066025 -0.000342659550060013 -0.00010039318881066025 1.3784841017697618e-05 0.00011784551562469036 -0.000342659550060013 0.00011784551562469036 -0.00022726788998967274" free_energy=-72.50367567 pbc="T T T" -Sc 3.64837755 1.12449706 1.07366984 0.01513843 -0.00946307 -0.04756155 -Sc 4.38432292 1.61433813 3.85679981 0.06216653 -0.01974831 -0.00643672 -Sc 5.87855551 -1.13184084 4.84405333 0.05421255 -0.04141263 -0.06579364 -Sc 4.66446897 4.76002085 3.21931664 0.02445017 -0.04458485 0.00748802 -S 6.50436469 -4.07548767 0.55261118 0.01752227 -0.01455676 -0.04744417 -S 1.31523604 -1.21526598 4.25336528 -0.03168466 -0.02063627 0.02917543 -S -0.01123657 7.54245677 0.93190317 -0.07129807 0.03003218 -0.00461919 -S 3.12365816 5.69151482 1.74398033 0.01739523 -0.06529647 0.05721078 -S 1.26991212 4.06614371 1.26106445 0.02583645 0.00766091 0.04440568 -S 1.35871617 1.19741872 1.12505460 -0.01918918 0.06524846 0.05774049 -S 7.43886545 -1.10887129 1.16919626 -0.08130889 -0.01828182 -0.02375523 -S 0.14952791 6.37551124 4.28687378 -0.08720078 0.01333782 0.02131532 -Li 5.03271090 3.67947742 0.79217459 0.02415569 0.00547189 -0.03388536 -Li 7.11160618 0.92578657 2.27742668 0.05777748 0.00559994 0.01953283 -Li 1.15025464 3.65443791 3.85160998 0.01551677 0.17347584 0.05766541 -Li 4.32665046 -1.54251877 2.18323427 -0.02348999 -0.06684686 -0.06503809 -4 -Lattice="3.5023109 0.18519867 -0.79963495 0.0 4.11911372 -1.06161833 0.0 0.0 3.42341825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.05446941 stress="-0.9917186845147105 0.0683809957015196 0.19042261193254834 0.0683809957015196 -1.3122294867217676 0.1656397815788176 0.19042261193254834 0.1656397815788176 -0.39114673099341735" free_energy=-5.07596056 pbc="T T T" -Li 0.79124257 0.63398157 2.91399188 0.32113364 -2.75153510 1.53418233 -S 2.43341549 3.13584673 1.45019093 -2.36060658 41.02091963 -0.55885964 -S 2.15793874 1.69518727 1.74480177 4.94088924 -37.78669026 11.36844961 -Sc 0.35023109 2.07807673 1.29545632 -2.90141630 -0.48269428 -12.34377230 -4 -Lattice="3.23163849 -1.4e-07 -1.4e-07 0.0 3.23163849 -1.4e-07 0.0 0.0 4.53691016" Properties=species:S:1:pos:R:3:forces:R:3 energy=1.01079978 stress="-2.1379318153885274 0.3817855981849064 -0.23379162803097622 0.3817855981849064 -1.0980814428071826 -0.06469127500952235 -0.23379162803097622 -0.06469127500952235 -0.4396790821590299" free_energy=0.99174843 pbc="T T T" -Li 0.65188382 2.34522539 0.61486966 -0.48123554 -0.00112262 -3.05819815 -S 1.08486227 2.06650874 2.74938407 27.09667261 -0.25876417 21.57860334 -S 2.91645304 2.31718450 2.40743947 -25.01450736 5.09763207 -4.52206316 -Sc 1.93898309 0.64632778 1.81476418 -1.60092971 -4.83774529 -13.99834203 -4 -Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.04370389 stress="-0.6633106353089534 0.16215105752215955 0.0992656761653328 0.16215105752215955 -0.43262723645530304 0.04754411511258023 0.0992656761653328 0.04754411511258023 -0.10933622474314414" free_energy=-11.06795466 pbc="T T T" -Sc 1.36365462 -0.42453033 2.52486617 -9.21568870 -14.24587522 6.44117890 -Li 2.13351373 2.12143983 1.58682076 4.29284092 0.09916160 -3.29977858 -S 3.11526535 -0.33696336 1.81456467 4.65674143 4.15123595 -9.22391010 -S 0.78156655 1.35371307 2.50829434 0.26610635 9.99547766 6.08250979 -4 -Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.63474464 stress="-0.011599178510494466 -9.958061297907064e-05 0.0029118354864462646 -9.958061297907064e-05 -0.14056465632206536 2.1129368360834342e-05 0.0029118354864462646 2.1129368360834342e-05 -0.05264574311905975" free_energy=-22.63475249 pbc="T T T" -Sc 1.17756991 -0.44899460 2.97265352 0.00088966 -0.00137372 -0.00366310 -Li 2.20780620 1.80575709 1.16279350 -0.00939023 0.00166212 0.00068940 -S 2.62696285 -0.45024942 1.02605483 0.00446676 0.00243671 0.00599722 -S 1.38166124 1.80714616 3.27304409 0.00403381 -0.00272511 -0.00302352 -4 -Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.63474464 stress="-0.011599178510494466 -9.958061297907064e-05 0.0029118354864462646 -9.958061297907064e-05 -0.14056465632206536 2.1129368360834342e-05 0.0029118354864462646 2.1129368360834342e-05 -0.05264574311905975" free_energy=-22.63475249 pbc="T T T" -Sc 1.17756991 -0.44899460 2.97265352 0.00088966 -0.00137372 -0.00366310 -Li 2.20780620 1.80575709 1.16279350 -0.00939023 0.00166212 0.00068940 -S 2.62696285 -0.45024942 1.02605483 0.00446676 0.00243671 0.00599722 -S 1.38166124 1.80714616 3.27304409 0.00403381 -0.00272511 -0.00302352 +Lattice="5.54471786 -3.20124478 -2.8e-07 0.0 6.40248892 -2.8e-07 0.0 0.0 4.62957476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.3053245544433594 pbc="T T T" +Li 4.36517162 0.77685355 4.48083764 -0.50146341 -0.63341492 3.30798817 +Li 3.45682286 -0.42770183 2.22608976 5.98760557 2.89744806 -3.45913768 +Li 4.18408474 2.47128407 1.83937708 1.18621087 -1.52159905 -8.10036659 +S 1.10894357 1.92074674 2.77774497 -10.66446400 9.53212929 6.88267374 +S 1.10894357 4.48174231 1.85183013 -20.21502304 -14.91201401 -22.61285400 +S 2.77235893 3.52136907 2.77774509 5.82201099 -9.85175610 2.04990125 +S 1.10894357 0.00000006 2.31478799 5.68249083 0.90824759 -5.21155691 +S 4.99024607 -1.60062194 1.85183052 -3.59108615 24.44839096 -21.75864220 +S 4.99024607 0.96037363 2.77774559 0.14436352 -2.33990383 0.49418798 +Sc 2.77235893 1.60062239 2.31478752 8.45855236 -9.06979942 -4.52116442 +Sc 2.21788714 -1.28049766 2.77774544 14.84613514 18.50832558 24.72429085 +Sc 4.99024607 -2.88111973 2.77774544 -7.15532970 -17.96605682 28.20469093 +4 +Lattice="3.55432511 -1.6e-07 -1.6e-07 0.0 3.12402075 -1.4e-07 0.0 0.0 4.71564366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1281585693359375 pbc="T T T" +Li 3.35857812 2.71861780 0.18040149 -1.02254331 0.61824578 -1.98440146 +S 2.39459393 1.83299651 2.36378264 8.51467133 -0.48050222 3.84332418 +S 0.56201508 0.73546612 2.75427471 -1.27376711 -10.90938663 14.56239128 +Sc 0.71086502 2.18681456 1.88625757 -6.21836424 10.77164268 -16.42131615 +4 +Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.87209129333496 pbc="T T T" +Sc 2.26150490 2.54918967 1.09322556 1.32091153 0.13591826 -0.88983732 +Li 0.00848233 2.69767024 2.40189709 -0.64995486 -0.11163453 0.59428394 +S 0.14072417 -0.02718859 2.25919393 0.36542931 0.12879327 -1.83305526 +S 1.41049532 0.68608149 -0.55250769 -1.03638601 -0.15307687 2.12860870 +4 +Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.15060806274414 pbc="T T T" +Sc 2.39635865 -1.96515620 2.59793593 -0.11473785 -0.43727702 -0.75411463 +Li 0.65373549 2.78674198 3.11044027 -0.01794153 -0.01455523 0.05308350 +S 3.00259363 1.65029022 -2.04852218 0.30939537 0.84418762 0.03074419 +S 1.29475719 0.58542460 -0.35416528 -0.17671579 -0.39235544 0.67028695 +4 +Lattice="3.52623829 -2.84845224 -1.89612017 0.0 4.53299423 -1.89612017 0.0 0.0 4.91358407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.15060806274414 pbc="T T T" +Sc 2.39635865 -1.96515620 2.59793593 -0.11473785 -0.43727702 -0.75411463 +Li 0.65373549 2.78674198 3.11044027 -0.01794153 -0.01455523 0.05308350 +S 3.00259363 1.65029022 -2.04852218 0.30939537 0.84418762 0.03074419 +S 1.29475719 0.58542460 -0.35416528 -0.17671579 -0.39235544 0.67028695 +4 +Lattice="3.68148964 -1.6e-07 -1.6e-07 0.0 3.68148964 -1.6e-07 0.0 0.0 3.68148964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5.345043182373047 pbc="T T T" +Li 1.92234750 1.20283289 1.98981641 -3.38345933 2.15379500 1.72000110 +S 0.33648362 3.04141509 1.44942677 6.24585867 -7.29616499 -3.59980321 +S 2.25220585 3.15810335 2.05620907 -1.82812846 -2.28212357 4.40110397 +Sc 0.00000000 1.10444689 1.47259592 -1.03427231 7.42449379 -2.52130079 +4 +Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.215200424194336 pbc="T T T" +Li 0.56222672 3.75152889 3.32691784 -0.94987869 -1.78437078 5.80311346 +S 0.92330403 1.03338694 1.92006836 0.05876154 1.67789054 -4.00141668 +S 3.00309458 0.71298055 1.85727604 0.61042523 -0.56813931 -3.08528709 +Sc 2.26542301 2.64299360 2.26542321 0.28069025 0.67461973 1.28359008 +4 +Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.325932502746582 pbc="T T T" +Li 0.27411592 4.32453632 3.28864864 -0.00208179 -0.23024850 -0.00658783 +S 1.23003189 0.66398678 1.59578333 3.93235683 0.06036080 -0.70525515 +S 3.08853120 0.66372210 1.20287047 -3.94532275 0.07162942 0.72449797 +Sc 2.16136930 2.48864479 3.28238301 0.01504672 0.09825829 -0.01265369 +4 +Lattice="3.77570502 -1.7e-07 -1.7e-07 0.0 3.77570502 -1.7e-07 0.0 0.0 3.77570502" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.325932502746582 pbc="T T T" +Li 0.27411592 4.32453632 3.28864864 -0.00208179 -0.23024850 -0.00658783 +S 1.23003189 0.66398678 1.59578333 3.93235683 0.06036080 -0.70525515 +S 3.08853120 0.66372210 1.20287047 -3.94532275 0.07162942 0.72449797 +Sc 2.16136930 2.48864479 3.28238301 0.01504672 0.09825829 -0.01265369 +4 +Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.373903274536133 pbc="T T T" +Li 3.19844212 4.05477024 3.40328523 -0.01042455 3.06453252 2.52863669 +S 1.20507007 0.89977471 1.56100426 -3.42786002 13.57001972 -0.17379265 +S 3.34642423 2.77896902 2.01539345 1.68682563 -10.49598789 5.95324230 +Sc 1.68966420 3.39091507 1.51521267 1.75146091 -6.13856459 -8.30808830 +4 +Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.23398208618164 pbc="T T T" +Li 3.09501051 4.90087552 3.37104663 -0.05894714 -0.00144483 -0.03230413 +S 1.31205521 0.66142665 1.39193512 -0.05409981 0.00054440 0.22485554 +S 3.32508127 2.78149051 2.88332631 0.04059547 -0.00114299 -0.39899766 +Sc 1.70745363 2.78063637 0.84858756 0.07245128 0.00204316 0.20644614 +4 +Lattice="3.37932841 -1.5e-07 -1.5e-07 0.0 4.23864377 -1.9e-07 0.0 0.0 3.7880311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.23398208618164 pbc="T T T" +Li 3.09501051 4.90087552 3.37104663 -0.05894714 -0.00144483 -0.03230413 +S 1.31205521 0.66142665 1.39193512 -0.05409981 0.00054440 0.22485554 +S 3.32508127 2.78149051 2.88332631 0.04059547 -0.00114299 -0.39899766 +Sc 1.70745363 2.78063637 0.84858756 0.07245128 0.00204316 0.20644614 +4 +Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.565366744995117 pbc="T T T" +Li 1.42751681 1.54073168 1.36048129 6.13711882 2.46484613 -1.09549057 +S 3.62584892 2.11878451 1.27315935 -3.81477714 -3.67776012 -2.23506737 +S 0.41039993 0.08559139 1.33186337 -0.88031918 -1.13320875 -2.50816083 +Sc 2.33461247 3.50191879 2.01339070 -1.44202209 2.34612298 5.83871984 +4 +Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.685140609741211 pbc="T T T" +Li 1.70745684 1.52336989 1.07702607 0.01143173 0.26859295 0.00155377 +S 3.59569503 2.14460015 1.07447919 -2.04406524 1.39808238 -0.00209700 +S 0.23316179 0.17371714 1.07434030 1.61247754 -1.92959774 0.00040867 +Sc 2.26206450 3.40533919 2.75304919 0.42015719 0.26292264 0.00013453 +4 +Lattice="3.89102078 -1.7e-07 -1.7e-07 0.0 3.89102078 -1.7e-07 0.0 0.0 3.35565076" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.685140609741211 pbc="T T T" +Li 1.70745684 1.52336989 1.07702607 0.01143173 0.26859295 0.00155377 +S 3.59569503 2.14460015 1.07447919 -2.04406524 1.39808238 -0.00209700 +S 0.23316179 0.17371714 1.07434030 1.61247754 -1.92959774 0.00040867 +Sc 2.26206450 3.40533919 2.75304919 0.42015719 0.26292264 0.00013453 +4 +Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.631182670593262 pbc="T T T" +Li 0.38134460 2.57908938 -0.11604477 2.30057192 -0.83706790 -0.52706534 +S 2.67321627 0.99519117 2.09141958 1.29522085 -0.42310190 4.01306152 +S 2.04855440 2.82240172 1.97534625 -4.33028126 0.07922471 1.18199468 +Sc 0.00000000 0.00000000 1.69807331 0.73448849 1.18094456 -4.66799068 +4 +Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.8211669921875 pbc="T T T" +Li 0.92222914 2.04125985 -0.34383773 -0.19367923 -0.00080800 -0.00752184 +S 2.18695251 1.15701071 2.27000940 -0.20674789 -0.78308398 0.02871078 +S 2.18693826 2.92497130 2.27009673 -0.20736922 0.78502715 0.03276554 +Sc -0.19300464 0.27344040 1.45252601 0.60779625 -0.00113454 -0.05395451 +4 +Lattice="3.45110763 -2.1e-07 -1.24215382 0.0 3.53548914 -1.5e-07 0.0 0.0 4.24518328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.8211669921875 pbc="T T T" +Li 0.92222914 2.04125985 -0.34383773 -0.19367923 -0.00080800 -0.00752184 +S 2.18695251 1.15701071 2.27000940 -0.20674789 -0.78308398 0.02871078 +S 2.18693826 2.92497130 2.27009673 -0.20736922 0.78502715 0.03276554 +Sc -0.19300464 0.27344040 1.45252601 0.60779625 -0.00113454 -0.05395451 +16 +Lattice="7.05306758 -2.4e-07 1.7261498 0.0 4.71097533 -2.1e-07 0.0 0.0 10.79745105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.93592071533203 pbc="T T T" +Sc 0.02457352 1.62836365 8.91079993 -0.83416450 -2.10315633 3.66957641 +Sc 5.28980068 1.17774365 2.19439985 0.27669829 1.07670474 0.61332643 +Sc 6.46531197 2.35548744 7.88081696 -2.14123940 1.61821055 -4.87990665 +Sc 3.52653379 0.39258114 4.46222520 1.01101768 -4.70033550 3.01178122 +S 1.76326689 3.14065018 1.33132486 -0.56874675 0.26938993 -0.48050821 +S 0.00000000 3.53323150 3.59915016 0.49364933 -0.03208530 1.59945202 +S 3.52653379 2.35548754 3.56243756 0.38941675 3.49463224 -1.07882798 +S 2.93877818 3.92581266 7.01774199 0.32177129 1.14523411 -1.43053484 +S 2.93877818 4.31839397 9.71710474 0.33177912 0.42529553 0.75688732 +S 1.17551129 2.74806889 7.48599225 2.95192575 2.39370060 -2.77444649 +S 4.70204508 1.17774367 6.54949201 0.20068106 -0.69980323 0.40254095 +S 2.35102250 1.96290632 9.57325901 0.99317217 -0.73021477 1.74362361 +Li 5.28980068 3.92581258 11.19227567 -0.94971162 -0.85285294 -0.64050674 +Li 5.87755629 -0.00000020 8.63675890 -1.64158571 -0.56438386 -0.15524875 +Li 1.17551129 0.39258122 5.68641715 -0.20775416 -0.96065634 0.22628458 +Li 1.17551129 1.17774379 2.98705435 -0.62690949 0.22032045 -0.58349264 +16 +Lattice="7.05306758 -2.4e-07 1.7261498 0.0 4.71097533 -2.1e-07 0.0 0.0 10.79745105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.93592071533203 pbc="T T T" +Sc 0.02457352 1.62836365 8.91079993 -0.83416450 -2.10315633 3.66957641 +Sc 5.28980068 1.17774365 2.19439985 0.27669829 1.07670474 0.61332643 +Sc 6.46531197 2.35548744 7.88081696 -2.14123940 1.61821055 -4.87990665 +Sc 3.52653379 0.39258114 4.46222520 1.01101768 -4.70033550 3.01178122 +S 1.76326689 3.14065018 1.33132486 -0.56874675 0.26938993 -0.48050821 +S 0.00000000 3.53323150 3.59915016 0.49364933 -0.03208530 1.59945202 +S 3.52653379 2.35548754 3.56243756 0.38941675 3.49463224 -1.07882798 +S 2.93877818 3.92581266 7.01774199 0.32177129 1.14523411 -1.43053484 +S 2.93877818 4.31839397 9.71710474 0.33177912 0.42529553 0.75688732 +S 1.17551129 2.74806889 7.48599225 2.95192575 2.39370060 -2.77444649 +S 4.70204508 1.17774367 6.54949201 0.20068106 -0.69980323 0.40254095 +S 2.35102250 1.96290632 9.57325901 0.99317217 -0.73021477 1.74362361 +Li 5.28980068 3.92581258 11.19227567 -0.94971162 -0.85285294 -0.64050674 +Li 5.87755629 -0.00000020 8.63675890 -1.64158571 -0.56438386 -0.15524875 +Li 1.17551129 0.39258122 5.68641715 -0.20775416 -0.96065634 0.22628458 +Li 1.17551129 1.17774379 2.98705435 -0.62690949 0.22032045 -0.58349264 +16 +Lattice="7.10540518 -0.44226896 1.79629531 -0.19445361 4.72729895 -0.31617682 0.05966916 -0.83569555 11.19348606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.89742279052734 pbc="T T T" +Sc 0.53654913 0.64477574 9.12741249 -0.04920542 -0.21925215 0.23699495 +Sc 5.38574556 1.19040773 2.14271571 0.19388518 -0.07491037 0.00625362 +Sc 6.42882505 1.82131281 7.25165662 0.11365366 0.52262759 -0.19113436 +Sc 4.12009341 -0.90301995 4.67161243 -0.17541620 -0.24465828 -0.16334790 +S 1.92492686 3.72006575 1.56895300 0.78792894 0.08591160 -0.72498876 +S 0.18025521 3.76779772 3.80968178 -0.40269420 0.16440102 0.20068175 +S 3.64788889 1.42022980 3.77049246 -0.28633660 -0.02600366 0.08302450 +S 2.96289706 3.45952430 6.72628299 0.95840782 1.16887069 -1.13905358 +S 2.45357924 3.05893087 10.30015756 -0.55346727 0.51928824 0.45203090 +S 1.00194355 1.90121044 7.13057892 -0.78652179 -0.69925439 0.46092772 +S 4.59824091 0.48774827 6.66844287 -0.17006268 -0.66755772 0.83242196 +S 2.48967713 0.41959874 10.62089199 0.41709653 -0.51170486 -0.24219331 +Li 4.61743163 2.43035715 11.11246029 -0.15561563 0.04879084 0.00653079 +Li 4.19835541 -0.31433599 8.99916982 0.06863666 0.01342526 0.10111758 +Li 1.45710370 -0.08832842 5.99513189 0.12448735 -0.02481036 0.08263010 +Li 1.65441692 1.40388655 2.33888049 -0.08477668 -0.05516341 -0.00189591 +4 +Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.1632719039917 pbc="T T T" +Li 3.77190269 1.32729012 2.99296898 1.21576142 1.00246835 4.55816984 +S 2.72368889 3.04811481 2.05142277 -1.63513768 1.94583690 5.35559845 +S 2.65770894 1.41751091 1.52950443 -2.61361384 -2.35776401 -6.09549141 +Sc 0.76139119 0.00000004 1.45127681 3.03299046 -0.59054106 -3.81827688 +4 +Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.40744400024414 pbc="T T T" +Li 4.06110948 1.44778582 2.91355273 0.14165267 -0.00068772 -0.00251738 +S 2.52506168 3.35190286 2.91341887 -0.02658546 0.00027158 -0.00099059 +S 2.59388117 1.44858572 1.09917101 -0.06831443 0.00167666 0.00075259 +Sc 0.73463941 -0.45535852 1.09903037 -0.04675269 -0.00126070 0.00275543 +4 +Lattice="3.80695596 -1.7e-07 -1.7e-07 0.0 3.80695596 -1.7e-07 0.0 0.0 3.62819192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.40744400024414 pbc="T T T" +Li 4.06110948 1.44778582 2.91355273 0.14165267 -0.00068772 -0.00251738 +S 2.52506168 3.35190286 2.91341887 -0.02658546 0.00027158 -0.00099059 +S 2.59388117 1.44858572 1.09917101 -0.06831443 0.00167666 0.00075259 +Sc 0.73463941 -0.45535852 1.09903037 -0.04675269 -0.00126070 0.00275543 +4 +Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.908342361450195 pbc="T T T" +Li 2.91639412 1.88759672 3.49582150 -1.28035951 -0.06051287 3.57744575 +S 0.87639548 0.74876373 2.73181721 1.31789994 -6.65163851 14.58749485 +S 2.19235933 1.22711692 1.68281205 2.16438770 -1.77612829 -7.10526085 +Sc 0.00000000 2.16264999 1.75772994 -2.20192885 8.48827934 -11.05967617 +4 +Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.91248893737793 pbc="T T T" +Li 2.50631881 2.03177186 3.52501592 -0.00338779 0.06372117 0.00884371 +S 0.48648704 0.35923752 3.50555825 0.00277817 0.46787661 -0.00222113 +S 2.50522749 1.15806791 1.32902673 0.00674690 -0.51898390 -0.00296083 +Sc 0.48711559 2.47705003 1.30857976 -0.00613721 -0.01261395 -0.00366173 +4 +Lattice="4.0374352 -1.7e-07 0.04280801 0.0 3.08949998 -1.4e-07 0.0 0.0 4.39432465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.91248893737793 pbc="T T T" +Li 2.50631881 2.03177186 3.52501592 -0.00338779 0.06372117 0.00884371 +S 0.48648704 0.35923752 3.50555825 0.00277817 0.46787661 -0.00222113 +S 2.50522749 1.15806791 1.32902673 0.00674690 -0.51898390 -0.00296083 +Sc 0.48711559 2.47705003 1.30857976 -0.00613721 -0.01261395 -0.00366173 +4 +Lattice="3.12108665 -1.4e-07 -1.4e-07 0.0 3.12108665 -1.4e-07 0.0 0.0 5.59903285" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.566184997558594 pbc="T T T" +Li 1.19243647 3.04969867 3.87675056 3.19571686 3.44441938 3.84750438 +S 2.24870526 1.78415304 2.91273250 -19.73366547 4.49278069 -9.73748112 +S 0.02313487 0.19388265 2.36496428 0.18755722 -4.16762829 -7.28895473 +Sc 0.62421733 1.56054336 3.35941978 16.35038757 -3.76957202 13.17893219 +4 +Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.23507308959961 pbc="T T T" +Li 3.06086715 3.93004853 2.01496276 1.22838378 -0.33575946 -2.95461822 +S 1.10039037 2.22298314 1.84149888 -3.87666750 8.08536148 -4.31444168 +S 1.18661182 0.48220640 2.12360304 1.36385143 -6.91189957 3.61042142 +Sc 2.95600626 1.92941192 2.29218090 1.28443277 -0.83770412 3.65863824 +4 +Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.023841857910156 pbc="T T T" +Li 2.99956619 3.67820312 1.99865943 0.00008391 -0.00176854 0.00051713 +S 1.15262895 2.57040411 2.37760322 -0.00354566 -1.22899544 1.03449810 +S 1.15198524 0.50567786 0.32558283 0.00527071 1.22496986 -1.03983712 +Sc 2.99969522 1.81036490 3.57040011 -0.00180894 0.00579360 0.00482246 +4 +Lattice="3.69500783 0.54432216 0.64666588 0.0 3.73488547 0.64666588 0.0 0.0 3.79045462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.023841857910156 pbc="T T T" +Li 2.99956619 3.67820312 1.99865943 0.00008391 -0.00176854 0.00051713 +S 1.15262895 2.57040411 2.37760322 -0.00354566 -1.22899544 1.03449810 +S 1.15198524 0.50567786 0.32558283 0.00527071 1.22496986 -1.03983712 +Sc 2.99969522 1.81036490 3.57040011 -0.00180894 0.00579360 0.00482246 +4 +Lattice="4.14617956 -1.8e-07 -1.8e-07 0.0 4.14617956 -1.8e-07 0.0 0.0 4.14617956" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.150789260864258 pbc="T T T" +Sc 3.34148086 3.56974984 2.84670506 4.57372952 2.49605799 4.55358458 +Li 1.09165827 1.54623859 2.17588619 0.86845469 0.71935475 0.27708972 +S 3.24759809 1.81034093 1.60577424 1.43865871 -3.75500250 -2.01612544 +S 1.65847182 3.73156166 1.65847205 -6.88084269 0.53959048 -2.81454849 +4 +Lattice="4.14617956 -1.8e-07 -1.8e-07 0.0 4.14617956 -1.8e-07 0.0 0.0 4.14617956" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.51654624938965 pbc="T T T" +Sc 3.36911751 3.70079419 2.86694516 0.01170489 0.00023041 -0.03186770 +Li 1.29861275 1.62773141 2.51438902 -0.00118090 0.00246011 -0.00268987 +S 3.37340213 1.62789273 1.45250209 -0.02077696 0.00316388 0.01685357 +S 1.29807665 3.70147276 1.45300125 0.01025314 -0.00585441 0.01770398 +4 +Lattice="4.48875254 -1.143e-05 -0.00033499 3.683e-05 4.48876879 -0.00027041 0.00026354 4.19e-06 3.227324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.34913444519043 pbc="T T T" +Sc 3.65013701 4.00677847 2.40774923 -0.00000077 -0.00001718 -0.01322669 +Li 1.40573370 1.76245961 2.42709824 0.00000805 -0.00009616 0.00035607 +S 3.64997369 1.76246902 0.80700544 0.00002801 -0.00012808 0.00641364 +S 1.40562670 4.00680392 0.80704822 -0.00003516 0.00024151 0.00645697 +4 +Lattice="3.2708263 -3.01793462 -1.96607191 0.0 4.45041954 -1.96607191 0.0 0.0 4.86535434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.161300659179688 pbc="T T T" +Sc 3.25911844 0.45651779 -1.02040230 -4.11897898 2.25476575 -3.51380944 +Li 3.00842809 -1.08468748 1.86420400 -0.32877451 -0.71996158 -0.70053518 +S 1.17428159 2.02596238 2.05918118 2.58766341 -4.22913074 1.06361485 +S 0.65416526 -0.28649698 0.03986033 1.86008978 2.69432664 3.15072942 +4 +Lattice="3.2708263 -3.01793462 -1.96607191 0.0 4.45041954 -1.96607191 0.0 0.0 4.86535434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.773422241210938 pbc="T T T" +Sc 3.32245711 0.63978344 -1.05739850 0.12198642 -0.00148475 0.02076400 +Li 2.53004779 -1.07693036 1.26605854 -0.02700694 0.06662818 0.26154792 +S 1.38715881 1.52384424 2.56090528 -0.25439101 0.33875492 0.04924560 +S 0.85632967 0.02459839 0.17327790 0.15941176 -0.40389842 -0.33155763 +4 +Lattice="4.25560836 -3.23842958 -3.43382629 0.01698742 3.46909224 -1.41905493 -0.84505864 0.98877222 5.72385944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.11392593383789 pbc="T T T" +Sc -0.15532210 3.40413254 2.03812488 -0.25101447 -0.36672103 -0.74622738 +Li 2.41065927 -0.62825246 1.35737571 -0.03255290 -0.07215752 0.07356229 +S 1.47286086 1.63090200 2.60861017 0.15258656 0.13532735 0.15915701 +S 0.56764615 -0.13753774 -0.15878312 0.13098082 0.30355108 0.51350778 +4 +Lattice="4.19281891 -1.8e-07 -1.8e-07 0.0 4.19281891 -1.8e-07 0.0 0.0 4.19281891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.770231246948242 pbc="T T T" +Sc 2.34116073 1.47675231 1.98183448 6.63017797 9.39450455 -3.53093052 +Li 4.18430719 3.70613120 1.81441861 -0.28177649 -4.49168253 -0.95207965 +S 0.35960718 1.28838267 2.07034749 -6.59151793 4.30627728 0.48906380 +S 2.09640945 3.77353710 2.51569160 0.24311560 -9.20910263 3.99394703 +4 +Lattice="4.19281891 -1.8e-07 -1.8e-07 0.0 4.19281891 -1.8e-07 0.0 0.0 4.19281891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.65145492553711 pbc="T T T" +Sc 2.24319845 1.51253937 1.31506986 0.01484679 0.00496294 0.01927109 +Li 4.34275617 3.60927368 1.73580795 -0.00421850 0.00107794 -0.01473868 +S 0.14841925 1.51330045 2.66592287 0.00251570 -0.00129313 -0.00198082 +S 2.24711069 3.60968986 2.66549154 -0.01314390 -0.00474754 -0.00255170 +4 +Lattice="4.60552627 7.719e-05 0.00125357 7.527e-05 4.60507097 0.00054302 0.00045269 0.00017803 3.40518016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.13934326171875 pbc="T T T" +Sc 2.46684771 1.66201307 0.86763835 0.00144797 0.00052586 -0.54723203 +Li 0.16396624 3.96463390 1.74593213 -0.00002164 -0.00187979 -0.04711117 +S 0.16369658 1.66174383 2.09806270 -0.00143216 0.00169952 0.29728425 +S 2.46660177 3.96416059 2.09876923 0.00000576 -0.00034560 0.29705909 +16 +Lattice="8.93536297 -2.16222661 1.8553803 0.0 3.9658195 -0.63858077 0.0 0.0 9.39416844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.21432495117188 pbc="T T T" +Sc 6.06339953 0.72501783 4.37556098 0.08107436 -1.71554494 0.35907263 +Sc 5.21229504 2.37403571 2.06263423 0.87062550 -0.50338066 -1.73754382 +Sc 3.72306793 2.07343686 8.90546065 -2.03690815 -0.29390669 -0.05744863 +Sc 1.48922719 -0.02988616 7.30164132 3.12861252 -1.13353097 -2.25954366 +S 1.48922719 0.96156871 3.22775925 -0.04061866 2.64071703 -0.28324908 +S 0.74461355 2.79417908 4.37276366 1.72480536 -1.78504026 -0.34742057 +S 6.70152223 0.69172474 6.49896134 -1.35679936 -0.42174807 0.36364472 +S 8.19074942 1.32280850 8.21424097 0.45617366 0.08675781 1.66718900 +S 5.95690868 -1.11099947 9.79502625 -0.58264196 0.92849863 0.61998081 +S 7.44613578 -1.80185550 3.89469235 -0.98177564 1.27799249 -0.80665517 +S 1.48922719 -0.36037111 0.30923006 9.75782681 -2.91367126 -0.33692038 +S 0.74461355 1.80272421 1.40101941 0.67973351 0.26270747 2.05937839 +Li 3.72306793 2.73440679 4.10194630 -2.04309297 0.20784870 1.14641893 +Li 5.21229504 -1.26129885 7.34508416 0.87118214 0.43920425 -0.48071012 +Li 0.00000000 1.65242480 8.34524578 -1.21927929 1.51713026 -0.17783868 +Li 0.00000000 0.00000000 0.00000000 -9.30891514 1.40596581 0.27164531 +16 +Lattice="8.93536297 -2.16222661 1.8553803 0.0 3.9658195 -0.63858077 0.0 0.0 9.39416844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.21432495117188 pbc="T T T" +Sc 6.06339953 0.72501783 4.37556098 0.08107436 -1.71554494 0.35907263 +Sc 5.21229504 2.37403571 2.06263423 0.87062550 -0.50338066 -1.73754382 +Sc 3.72306793 2.07343686 8.90546065 -2.03690815 -0.29390669 -0.05744863 +Sc 1.48922719 -0.02988616 7.30164132 3.12861252 -1.13353097 -2.25954366 +S 1.48922719 0.96156871 3.22775925 -0.04061866 2.64071703 -0.28324908 +S 0.74461355 2.79417908 4.37276366 1.72480536 -1.78504026 -0.34742057 +S 6.70152223 0.69172474 6.49896134 -1.35679936 -0.42174807 0.36364472 +S 8.19074942 1.32280850 8.21424097 0.45617366 0.08675781 1.66718900 +S 5.95690868 -1.11099947 9.79502625 -0.58264196 0.92849863 0.61998081 +S 7.44613578 -1.80185550 3.89469235 -0.98177564 1.27799249 -0.80665517 +S 1.48922719 -0.36037111 0.30923006 9.75782681 -2.91367126 -0.33692038 +S 0.74461355 1.80272421 1.40101941 0.67973351 0.26270747 2.05937839 +Li 3.72306793 2.73440679 4.10194630 -2.04309297 0.20784870 1.14641893 +Li 5.21229504 -1.26129885 7.34508416 0.87118214 0.43920425 -0.48071012 +Li 0.00000000 1.65242480 8.34524578 -1.21927929 1.51713026 -0.17783868 +Li 0.00000000 0.00000000 0.00000000 -9.30891514 1.40596581 0.27164531 +4 +Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.440574645996094 pbc="T T T" +Li 2.93243046 -0.62054951 0.15285937 0.19247475 0.06204017 -0.20285347 +S 0.67068099 0.82482589 1.74186502 -2.91541004 8.67727375 -2.27123117 +S 2.64065161 1.46591233 1.77461618 -5.49177170 -2.10117006 -2.05717587 +Sc 1.04221631 3.00861949 2.19235552 8.21470451 -6.63814449 4.53126049 +4 +Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.202390670776367 pbc="T T T" +Li 2.98846542 -0.44795292 -0.16019098 -0.24947904 -0.07855887 0.13583450 +S 0.63000739 0.84142589 1.39203252 -0.13962269 1.01760936 -1.30953789 +S 2.59889685 1.32110614 1.69966530 0.51816201 -1.42093825 1.00813198 +Sc 1.06860974 2.96422907 2.93018925 -0.12906137 0.48188826 0.16557124 +4 +Lattice="3.47405436 -2.00574649 -1.8e-07 0.0 4.01149257 -1.8e-07 0.0 0.0 3.65392562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.202390670776367 pbc="T T T" +Li 2.98846542 -0.44795292 -0.16019098 -0.24947904 -0.07855887 0.13583450 +S 0.63000739 0.84142589 1.39203252 -0.13962269 1.01760936 -1.30953789 +S 2.59889685 1.32110614 1.69966530 0.51816201 -1.42093825 1.00813198 +Sc 1.06860974 2.96422907 2.93018925 -0.12906137 0.48188826 0.16557124 +4 +Lattice="3.43903422 -1.9855276 -1.7e-07 0.0 3.9710548 -1.7e-07 0.0 0.0 4.06722119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2.4461669921875 pbc="T T T" +Li 0.46173540 0.83201414 2.32660224 -6.38272238 5.70378304 5.18940163 +S 2.33671494 0.80666580 2.50551798 -8.03319931 -15.94963646 11.37439919 +S 1.58730939 2.29038187 2.27400914 12.00279427 1.79134560 6.69485044 +Sc 0.34390342 3.37539660 1.62688863 2.41312599 8.45450592 -23.25865173 +4 +Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.867141723632812 pbc="T T T" +Li 1.84826801 1.89632792 2.10366933 3.31292129 -1.88458550 3.30104017 +S 0.32188232 1.95233899 1.18830429 4.34683847 -8.59768677 -7.35243416 +S 0.34263010 3.61847332 1.42611519 -8.97741795 9.09004498 -0.48012614 +Sc 2.22938986 -0.42904616 1.84987600 1.31765521 1.39222646 4.53152132 +4 +Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.847793579101562 pbc="T T T" +Li 1.88994199 1.85253602 2.40919947 0.49668628 0.19658172 0.57778579 +S 0.64565218 1.66813444 0.71641368 -1.34971833 -0.76926994 -0.30622125 +S -0.10474484 3.86153025 1.49425285 0.06715706 -0.16942605 1.26964951 +Sc 2.31132094 -0.34410665 1.94809883 0.78587520 0.74211478 -1.54121351 +4 +Lattice="3.71564976 -2.14523168 -1.9e-07 0.0 4.29046293 -1.9e-07 0.0 0.0 3.08312599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.847793579101562 pbc="T T T" +Li 1.88994199 1.85253602 2.40919947 0.49668628 0.19658172 0.57778579 +S 0.64565218 1.66813444 0.71641368 -1.34971833 -0.76926994 -0.30622125 +S -0.10474484 3.86153025 1.49425285 0.06715706 -0.16942605 1.26964951 +Sc 2.31132094 -0.34410665 1.94809883 0.78587520 0.74211478 -1.54121351 +4 +Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8.963058471679688 pbc="T T T" +Li 0.25355342 1.08985258 1.38167883 7.20085001 5.31913853 0.86780399 +S 1.23605413 3.58732670 1.50204474 -10.00574207 2.00064373 1.48758209 +S 2.63000844 0.77471859 1.73702983 0.97432399 -14.63889503 6.70885706 +Sc 2.67295543 2.42507836 1.21039088 1.83057010 7.31910992 -9.06424332 +4 +Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.698095321655273 pbc="T T T" +Li 0.74437956 1.41668023 1.83239660 -0.00296560 -0.00302771 0.00197776 +S 0.74244510 3.62166098 1.59456937 0.00348942 0.00336493 -0.43916923 +S 2.65427949 0.31654552 2.08155642 -0.00263911 -0.00377311 0.43502754 +Sc 2.65146731 2.52208947 0.32262192 0.00211509 0.00343592 0.00216365 +4 +Lattice="3.81850775 -2.20461678 -1.9e-07 0.0 4.40923311 -1.9e-07 0.0 0.0 3.02597675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.698095321655273 pbc="T T T" +Li 0.74437956 1.41668023 1.83239660 -0.00296560 -0.00302771 0.00197776 +S 0.74244510 3.62166098 1.59456937 0.00348942 0.00336493 -0.43916923 +S 2.65427949 0.31654552 2.08155642 -0.00263911 -0.00377311 0.43502754 +Sc 2.65146731 2.52208947 0.32262192 0.00211509 0.00343592 0.00216365 +4 +Lattice="3.92597443 1.91267325 0.39771465 0.0 4.50701802 0.05398294 0.0 0.0 4.0995334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.034889221191406 pbc="T T T" +Sc 3.52952380 4.05281212 2.12559977 10.52077293 9.28289604 -1.26686859 +Li 0.71255195 4.20752164 1.55293563 -3.59121418 3.14161754 -2.58836722 +S 1.69743014 1.57148177 1.80833082 3.40173864 -9.95639420 -2.44052458 +S 1.96298722 3.20984564 2.27561550 -10.33130074 -2.46812057 6.29576063 +4 +Lattice="3.92597443 1.91267325 0.39771465 0.0 4.50701802 0.05398294 0.0 0.0 4.0995334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.674842834472656 pbc="T T T" +Sc 0.04659064 2.32460955 1.08610291 0.41130844 -0.11455885 0.26895195 +Li 0.03709108 0.07761385 0.89676651 0.17308675 0.08664282 -0.22577973 +S 1.97425005 1.01090936 2.87722302 -0.48085558 0.74639130 -0.45691681 +S 1.91858692 3.20883709 2.45069168 -0.10353956 -0.71847540 0.41374469 +4 +Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.569751739501953 pbc="T T T" +Sc 1.33644165 -0.83654805 0.70793108 -1.96115720 1.85673881 -4.60446835 +Li 1.46734919 1.18112650 2.03323015 -0.24204393 2.07441664 -0.33464497 +S 2.08576257 -2.13451627 2.11032516 2.07767344 -2.98979235 3.91315126 +S 0.00000000 0.00000000 3.13572990 0.12552768 -0.94136357 1.02596247 +4 +Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.937599182128906 pbc="T T T" +Sc 1.51733013 -0.37820547 0.74476903 1.01479280 0.08575264 0.07303648 +Li 0.90774859 1.74575089 2.04020735 -0.24501303 0.47553399 0.28867128 +S 2.64143525 -2.61846871 2.70668100 -0.37968719 -0.35113245 -0.04266840 +S -0.17696056 -0.53901453 2.49555892 -0.39009225 -0.21015438 -0.31903934 +4 +Lattice="2.8091706 -3.74524424 -2.32272362 0.0 4.68169776 -2.32272362 0.0 0.0 5.2262165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.937599182128906 pbc="T T T" +Sc 1.51733013 -0.37820547 0.74476903 1.01479280 0.08575264 0.07303648 +Li 0.90774859 1.74575089 2.04020735 -0.24501303 0.47553399 0.28867128 +S 2.64143525 -2.61846871 2.70668100 -0.37968719 -0.35113245 -0.04266840 +S -0.17696056 -0.53901453 2.49555892 -0.39009225 -0.21015438 -0.31903934 +16 +Lattice="7.07683764 -3.1e-07 -3.1e-07 0.0 7.07683764 -3.1e-07 0.0 0.0 7.07683764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.93362426757812 pbc="T T T" +Sc 3.94065537 5.06413700 3.33809594 0.77994388 -2.76525187 0.64866048 +Sc 6.48710119 3.53841854 2.94868193 1.06280386 -1.55267787 -1.08614063 +Sc 1.76920941 3.53841874 4.71789155 0.12047612 -2.02491808 -0.75016427 +Sc 3.53841882 -0.00000015 1.17947281 -0.93631029 2.36049485 1.09909284 +S 1.76920941 1.17947289 6.48710106 -0.55933958 -0.15875706 0.87449449 +S 4.71789178 1.17947276 6.48710094 -0.12981701 0.34491584 0.48974508 +S 5.89736468 1.17947271 1.76920910 -0.03995290 1.15766513 -0.45414430 +S 1.17947296 6.48710114 0.58973611 0.75838959 0.30980378 -0.81794596 +S 0.00000000 0.00000000 5.30762823 0.89729369 0.66229844 -1.94391513 +S 0.58973645 1.17947294 3.53841874 0.26108795 1.14200664 1.29281104 +S 4.71789178 -0.00000021 3.53841861 -0.67076039 1.70983136 -0.14058247 +S 1.76920941 5.30762815 2.94868206 -2.22343636 -0.97577459 0.17838982 +Li 5.30762823 3.53841859 5.30762784 -0.31435189 -0.60248280 1.59816682 +Li 0.58973645 3.53841879 -0.00000018 -0.39494076 0.01524037 1.14204407 +Li 2.94868237 5.89736455 5.89736429 -0.13689250 0.45746663 -0.49477869 +Li 5.30762823 5.30762800 1.17947250 1.52580643 -0.07986066 -1.63573265 +16 +Lattice="7.23646931 -0.27985206 0.01316127 -0.3016857 7.14904661 -0.54733507 -0.02081097 -0.60464243 7.22385968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.05699157714844 pbc="T T T" +Sc 3.57871684 4.49034547 2.34392911 -0.18686399 -0.10506941 -0.56116867 +Sc 6.40272905 2.61476840 2.77276476 -0.10398518 -0.25866503 -0.09090170 +Sc 1.97362807 2.45998904 4.39212541 0.02198838 -0.28228348 0.76080167 +Sc 3.13349785 0.84017146 1.73980976 -0.65451360 -0.31911838 -0.39163321 +S 1.63137129 1.41261456 6.76132572 0.09248322 0.04212077 -0.10144585 +S 4.43323590 0.47155600 6.90521283 0.76022184 -0.09118962 0.46996248 +S 5.84637894 0.79212288 1.18990281 -0.65929103 0.42634216 -0.29032180 +S 1.35936363 5.99869669 -0.09252672 0.44495746 0.23647155 -0.07796603 +S 0.94693331 -0.51929733 6.05094070 0.05409241 -0.07344711 0.75424474 +S 0.59510914 0.89359998 3.29236170 0.14430541 -0.02076070 -0.84636885 +S 4.04176110 -0.40997864 3.70745916 0.18477719 0.78511262 0.03669735 +S 1.16858774 4.30259927 2.86741895 0.02106917 -0.20158952 -0.05059226 +Li 4.92897508 1.98292159 5.23998981 0.01356200 -0.27107251 0.15064473 +Li 0.25312633 3.80628334 0.06247586 0.09037159 -0.00012425 0.02105528 +Li 2.96433987 5.78279518 5.21432664 -0.13270134 -0.03711863 0.15111011 +Li 6.24859166 5.77770531 0.39880550 -0.09047350 0.17039138 0.06588200 +16 +Lattice="7.23646931 -0.27985206 0.01316127 -0.3016857 7.14904661 -0.54733507 -0.02081097 -0.60464243 7.22385968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.05699157714844 pbc="T T T" +Sc 3.57871684 4.49034547 2.34392911 -0.18686399 -0.10506941 -0.56116867 +Sc 6.40272905 2.61476840 2.77276476 -0.10398518 -0.25866503 -0.09090170 +Sc 1.97362807 2.45998904 4.39212541 0.02198838 -0.28228348 0.76080167 +Sc 3.13349785 0.84017146 1.73980976 -0.65451360 -0.31911838 -0.39163321 +S 1.63137129 1.41261456 6.76132572 0.09248322 0.04212077 -0.10144585 +S 4.43323590 0.47155600 6.90521283 0.76022184 -0.09118962 0.46996248 +S 5.84637894 0.79212288 1.18990281 -0.65929103 0.42634216 -0.29032180 +S 1.35936363 5.99869669 -0.09252672 0.44495746 0.23647155 -0.07796603 +S 0.94693331 -0.51929733 6.05094070 0.05409241 -0.07344711 0.75424474 +S 0.59510914 0.89359998 3.29236170 0.14430541 -0.02076070 -0.84636885 +S 4.04176110 -0.40997864 3.70745916 0.18477719 0.78511262 0.03669735 +S 1.16858774 4.30259927 2.86741895 0.02106917 -0.20158952 -0.05059226 +Li 4.92897508 1.98292159 5.23998981 0.01356200 -0.27107251 0.15064473 +Li 0.25312633 3.80628334 0.06247586 0.09037159 -0.00012425 0.02105528 +Li 2.96433987 5.78279518 5.21432664 -0.13270134 -0.03711863 0.15111011 +Li 6.24859166 5.77770531 0.39880550 -0.09047350 0.17039138 0.06588200 +16 +Lattice="7.68991653 -2.63926896 0.42423385 0.0 6.01851356 -1.96173135 0.0 0.0 7.91237555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-76.41210174560547 pbc="T T T" +Sc 5.61802147 -0.88270558 7.55539451 -0.27829507 0.06540032 1.11818969 +Sc 5.12661105 3.25591530 -0.03322427 -0.41018331 -0.09370428 -0.07484198 +Sc 0.00000000 2.50771400 5.11689359 2.16466713 0.82968307 -1.28691363 +Sc 2.56330548 4.13567164 1.14409365 -3.43062925 -0.25855765 1.29024374 +S 1.92247913 0.34326837 4.39465561 0.28234690 -0.69549966 -0.34012812 +S 0.64082635 2.28777493 2.51478792 -1.21156812 1.22183919 -0.67259246 +S 3.20413191 1.90956137 1.17399232 1.33720672 1.68197060 -1.36779821 +S 0.64082635 0.78314654 6.96140854 -1.89387918 0.67659569 0.88206214 +S 6.40826375 1.31140877 3.82473730 -0.64565575 -0.28640729 -0.38226953 +S 3.84495826 -0.31654887 1.86325558 2.10806298 -2.51601315 -0.84949112 +S 1.28165278 4.57554978 5.02957579 0.96807957 0.27436787 0.97157639 +S 2.56330548 2.63104325 4.93134966 0.62529016 0.60926449 0.25998467 +Li 7.04909018 1.59301250 1.05915401 0.67605257 -0.85041529 1.04869103 +Li 4.48578462 -0.53648794 4.53606689 0.27820095 1.31900263 -0.13081485 +Li 3.20413191 0.90647576 6.77586461 -0.66779637 0.08694229 -0.06626461 +Li 6.40826375 -2.19939079 4.96908058 0.09810062 -2.06446910 -0.39963323 +16 +Lattice="8.32476617 -3.6145941 0.15485166 -0.36230748 7.2080086 -1.97376434 -0.30657351 -0.34213702 6.84807981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.07806396484375 pbc="T T T" +Sc 5.86379553 -1.84471942 6.41569264 -0.41646647 0.39288482 -0.09047432 +Sc 5.09392883 3.83309098 0.07553770 0.41928574 -0.17061101 0.08004227 +Sc -0.09069685 2.58463103 3.79604614 -0.20274487 -0.24696673 -0.18946955 +Sc 1.95279563 4.68005940 1.08395795 -0.47658673 -0.40489998 0.07089888 +S 2.66885348 -0.43752537 4.01045707 -0.11946575 -0.09661482 0.27161804 +S -0.47045776 3.30079575 1.23476172 0.76802480 -0.22136097 0.73509043 +S 3.33234977 2.61404908 0.96394043 -0.05410039 -0.46582299 -0.03171527 +S -0.21246202 1.12943198 5.90057442 0.18533289 -0.38069588 -0.62816912 +S 6.77336584 0.86323694 2.90626731 -0.22777179 -0.02141846 -0.09912586 +S 4.36942537 -1.43014414 1.26247675 -0.32990816 0.27555296 0.19509885 +S 1.35679910 4.46234980 4.21961667 0.14751665 0.11670437 -0.02228194 +S 2.36027570 2.63413573 4.06020786 0.28361940 0.71335691 -0.09720419 +Li 6.79581849 1.40309893 0.35974155 -0.23958233 0.57408011 -0.23626107 +Li 4.87307832 -0.40111787 3.35781080 -0.13923994 -0.00509374 -0.00847384 +Li 2.18727826 1.01802237 5.86064678 0.05902261 -0.00678707 0.06627679 +Li 7.36898622 -4.06042706 4.58952759 0.34306437 -0.05230738 -0.01585005 +16 +Lattice="8.32476617 -3.6145941 0.15485166 -0.36230748 7.2080086 -1.97376434 -0.30657351 -0.34213702 6.84807981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.07806396484375 pbc="T T T" +Sc 5.86379553 -1.84471942 6.41569264 -0.41646647 0.39288482 -0.09047432 +Sc 5.09392883 3.83309098 0.07553770 0.41928574 -0.17061101 0.08004227 +Sc -0.09069685 2.58463103 3.79604614 -0.20274487 -0.24696673 -0.18946955 +Sc 1.95279563 4.68005940 1.08395795 -0.47658673 -0.40489998 0.07089888 +S 2.66885348 -0.43752537 4.01045707 -0.11946575 -0.09661482 0.27161804 +S -0.47045776 3.30079575 1.23476172 0.76802480 -0.22136097 0.73509043 +S 3.33234977 2.61404908 0.96394043 -0.05410039 -0.46582299 -0.03171527 +S -0.21246202 1.12943198 5.90057442 0.18533289 -0.38069588 -0.62816912 +S 6.77336584 0.86323694 2.90626731 -0.22777179 -0.02141846 -0.09912586 +S 4.36942537 -1.43014414 1.26247675 -0.32990816 0.27555296 0.19509885 +S 1.35679910 4.46234980 4.21961667 0.14751665 0.11670437 -0.02228194 +S 2.36027570 2.63413573 4.06020786 0.28361940 0.71335691 -0.09720419 +Li 6.79581849 1.40309893 0.35974155 -0.23958233 0.57408011 -0.23626107 +Li 4.87307832 -0.40111787 3.35781080 -0.13923994 -0.00509374 -0.00847384 +Li 2.18727826 1.01802237 5.86064678 0.05902261 -0.00678707 0.06627679 +Li 7.36898622 -4.06042706 4.58952759 0.34306437 -0.05230738 -0.01585005 +16 +Lattice="6.81454721 0.85680915 0.98902859 0.0 6.86820032 0.98902859 0.0 0.0 6.93904556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.37052917480469 pbc="T T T" +Sc 6.50616339 7.44824083 8.37457778 72.13151550 65.84498596 123.97476959 +Sc 3.97515252 1.07215534 5.86363656 0.15668190 -0.33777228 2.08115005 +Sc 0.56787891 4.07785092 1.81586000 -1.55787325 -0.01884294 1.05003154 +Sc 2.83939469 2.64640390 3.63304045 0.91148210 2.16470599 -1.52830672 +S 5.67878932 3.00340771 6.35815085 -0.47338194 -2.23931932 1.81044638 +S 0.56787891 2.93315092 3.96403708 0.17280059 -0.06032386 -0.35424954 +S 2.83939469 4.36345398 1.56728236 1.71045017 -0.65714759 1.51036572 +S 3.40727360 5.57955481 6.44056991 0.61436117 0.79362452 -0.06207842 +S 1.13575789 4.72160176 6.60672844 -1.71109784 1.13464975 -2.07767701 +S 5.67878932 6.43750787 3.38314237 -0.88583112 2.09684300 1.95889521 +S 2.83939469 0.35700382 3.88161803 -0.60418642 -1.11986816 -0.58024287 +S 4.54303150 4.57765627 3.54930090 0.64285851 -1.08313966 -0.77225405 +Li 1.70363680 1.93125237 0.49451429 -0.02727255 -0.21364576 -0.40378398 +Li 6.24666830 2.50245847 2.88862808 -0.79648900 -0.86289454 0.28909749 +Li 6.24666830 7.08125871 5.86099564 1.02803123 -0.65751588 -0.79519856 +Li 0.00000000 0.00000000 0.00000000 -71.31204224 -64.78433228 -126.10098267 +16 +Lattice="6.81454721 0.85680915 0.98902859 0.0 6.86820032 0.98902859 0.0 0.0 6.93904556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.37052917480469 pbc="T T T" +Sc 6.50616339 7.44824083 8.37457778 72.13151550 65.84498596 123.97476959 +Sc 3.97515252 1.07215534 5.86363656 0.15668190 -0.33777228 2.08115005 +Sc 0.56787891 4.07785092 1.81586000 -1.55787325 -0.01884294 1.05003154 +Sc 2.83939469 2.64640390 3.63304045 0.91148210 2.16470599 -1.52830672 +S 5.67878932 3.00340771 6.35815085 -0.47338194 -2.23931932 1.81044638 +S 0.56787891 2.93315092 3.96403708 0.17280059 -0.06032386 -0.35424954 +S 2.83939469 4.36345398 1.56728236 1.71045017 -0.65714759 1.51036572 +S 3.40727360 5.57955481 6.44056991 0.61436117 0.79362452 -0.06207842 +S 1.13575789 4.72160176 6.60672844 -1.71109784 1.13464975 -2.07767701 +S 5.67878932 6.43750787 3.38314237 -0.88583112 2.09684300 1.95889521 +S 2.83939469 0.35700382 3.88161803 -0.60418642 -1.11986816 -0.58024287 +S 4.54303150 4.57765627 3.54930090 0.64285851 -1.08313966 -0.77225405 +Li 1.70363680 1.93125237 0.49451429 -0.02727255 -0.21364576 -0.40378398 +Li 6.24666830 2.50245847 2.88862808 -0.79648900 -0.86289454 0.28909749 +Li 6.24666830 7.08125871 5.86099564 1.02803123 -0.65751588 -0.79519856 +Li 0.00000000 0.00000000 0.00000000 -71.31204224 -64.78433228 -126.10098267 +4 +Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.076505661010742 pbc="T T T" +Li 2.83483851 0.99667748 2.17002365 -0.60237831 -1.43797588 0.53930789 +S 0.85886453 2.55995005 1.49417764 1.81938255 0.69582200 3.04504228 +S 0.76625674 0.48595399 2.37268602 -0.94135028 0.10195430 1.86227381 +Sc 2.86828309 2.90249516 1.65491283 -0.27565429 0.64019978 -5.44662476 +4 +Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.149274826049805 pbc="T T T" +Li 2.49000947 0.81824293 1.87184229 -0.28536278 0.03930403 0.25710809 +S 1.12022843 2.63012936 1.94377445 -0.21275178 -0.12404987 -0.30742538 +S 0.53992962 0.46990966 2.73755231 0.00837779 -0.04640251 0.26739347 +Sc 3.17807530 3.02679472 1.13863106 0.48973757 0.13114849 -0.21707581 +4 +Lattice="3.58535386 0.86240727 1.18208059 0.0 3.68761558 1.18208059 0.0 0.0 3.87244408" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.149274826049805 pbc="T T T" +Li 2.49000947 0.81824293 1.87184229 -0.28536278 0.03930403 0.25710809 +S 1.12022843 2.63012936 1.94377445 -0.21275178 -0.12404987 -0.30742538 +S 0.53992962 0.46990966 2.73755231 0.00837779 -0.04640251 0.26739347 +Sc 3.17807530 3.02679472 1.13863106 0.48973757 0.13114849 -0.21707581 +16 +Lattice="7.58815893 -2.3e-07 2.90353331 0.0 7.06326778 -3.1e-07 0.0 0.0 6.04335888" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.474395751953125 pbc="T T T" +Sc 3.07577827 4.10161521 5.82777439 0.30695701 -2.11403894 -0.11472721 +Sc 2.52938628 5.88605638 3.48591039 1.02870846 -0.08716905 4.22329378 +Sc 5.69111920 2.94302809 6.71016901 1.16272724 -2.81479859 -3.96737003 +Sc 1.26469318 6.47466212 6.02366760 24.00364876 -9.55235481 -0.21611500 +S 5.69111920 1.17721115 4.69571615 -0.64792389 -1.49705005 0.93327194 +S 6.95581238 1.17721111 2.66157216 -10.61534595 22.31368256 -5.30182362 +S 0.63234655 2.35442255 2.76002722 -0.43564203 -0.00507766 0.38733903 +S 3.16173291 3.53163379 3.72787162 -0.18317920 -0.89107943 -0.75995183 +S 1.89703973 0.58860557 2.23672302 -1.88402605 3.89464378 -0.99095416 +S 5.05877265 0.58860547 6.97182124 -0.62921488 -0.74852347 -0.83045679 +S 2.52938628 5.29745076 1.47145741 0.07451051 -1.16513193 -1.35172915 +S 5.69111920 3.53163372 2.68126305 1.28895187 2.89031911 3.01971102 +Li 0.00000000 4.70884521 4.53251895 -0.25839877 -0.49650788 0.04620544 +Li 5.69111920 5.29745066 4.69571597 0.32529569 0.71054691 -0.59945446 +Li 3.16173291 1.17721122 5.23871144 0.72233355 0.56707090 -0.12210174 +Li 0.00000000 0.00000000 0.00000000 -14.25940132 -11.00452328 5.64486170 +16 +Lattice="8.30773711 0.74709307 2.75981192 0.63971268 7.1211795 0.0553438 -0.41186917 0.08079328 6.77083744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.70658874511719 pbc="T T T" +Sc 3.71165498 4.23308476 6.53352862 -0.06520912 -0.31862512 0.68372047 +Sc 2.79318881 6.16180952 3.84514309 -0.01311222 0.38808525 -0.76041830 +Sc 6.79297892 2.71811978 7.19138651 0.48468217 -0.25895610 -0.06529455 +Sc 2.52234817 7.55452297 6.89415857 -0.48209119 0.60369378 0.34652880 +S 5.95869196 1.28940186 5.14664449 -0.44080424 -0.12737103 0.14872652 +S 8.05429751 2.93787158 2.79864863 0.55544233 0.06865999 -1.05695891 +S 0.61322023 2.27187271 3.18680994 -0.09473357 -0.54703355 0.23786947 +S 3.05737738 3.82469429 4.30011011 0.14258976 0.15153903 0.12933879 +S 0.86045218 0.44144408 2.15157968 -0.20726106 0.33968890 0.46900392 +S 5.53984399 0.48104942 7.08256134 0.12409174 0.35947233 0.13458692 +S 3.67861445 5.66222958 1.57697929 0.31036156 -0.20878698 -0.01135325 +S 7.07963485 4.61755884 1.93135530 -0.30823299 -0.03508152 0.18989353 +Li 0.31779995 5.13423596 5.34262284 -0.09428277 -0.32582474 -0.04223788 +Li 5.74395204 6.11450806 5.22745745 0.32108706 -0.01615351 -0.06668951 +Li 3.75278020 1.63955544 4.60845837 -0.06481117 0.12502113 -0.20068502 +Li -0.95358299 -0.04412154 0.50954609 -0.16771632 -0.19832781 -0.13603084 +16 +Lattice="8.30773711 0.74709307 2.75981192 0.63971268 7.1211795 0.0553438 -0.41186917 0.08079328 6.77083744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.70658874511719 pbc="T T T" +Sc 3.71165498 4.23308476 6.53352862 -0.06520912 -0.31862512 0.68372047 +Sc 2.79318881 6.16180952 3.84514309 -0.01311222 0.38808525 -0.76041830 +Sc 6.79297892 2.71811978 7.19138651 0.48468217 -0.25895610 -0.06529455 +Sc 2.52234817 7.55452297 6.89415857 -0.48209119 0.60369378 0.34652880 +S 5.95869196 1.28940186 5.14664449 -0.44080424 -0.12737103 0.14872652 +S 8.05429751 2.93787158 2.79864863 0.55544233 0.06865999 -1.05695891 +S 0.61322023 2.27187271 3.18680994 -0.09473357 -0.54703355 0.23786947 +S 3.05737738 3.82469429 4.30011011 0.14258976 0.15153903 0.12933879 +S 0.86045218 0.44144408 2.15157968 -0.20726106 0.33968890 0.46900392 +S 5.53984399 0.48104942 7.08256134 0.12409174 0.35947233 0.13458692 +S 3.67861445 5.66222958 1.57697929 0.31036156 -0.20878698 -0.01135325 +S 7.07963485 4.61755884 1.93135530 -0.30823299 -0.03508152 0.18989353 +Li 0.31779995 5.13423596 5.34262284 -0.09428277 -0.32582474 -0.04223788 +Li 5.74395204 6.11450806 5.22745745 0.32108706 -0.01615351 -0.06668951 +Li 3.75278020 1.63955544 4.60845837 -0.06481117 0.12502113 -0.20068502 +Li -0.95358299 -0.04412154 0.50954609 -0.16771632 -0.19832781 -0.13603084 +16 +Lattice="7.94697995 -3.5e-07 -3.5e-07 0.0 5.26296203 -2.3e-07 0.0 0.0 8.04693874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.6619873046875 pbc="T T T" +Sc 3.39320802 3.74045138 2.28100208 -0.40371144 -0.11130676 1.16057241 +Sc 5.29798666 -0.00000023 4.02346914 -0.51492089 0.36605349 -0.89545846 +Sc 0.66224830 3.07006114 1.34115632 0.79310441 -2.27644873 -2.59822321 +Sc 7.28473165 4.38580135 6.03520354 -0.68383414 -0.04563534 1.83072233 +S 1.32449668 3.07006111 6.70578206 -0.28399998 0.37069979 0.79798180 +S 6.62248327 3.07006087 -0.00000043 -0.76582599 -0.82644933 0.07339533 +S 3.31124167 2.19290072 0.67057796 -1.60977721 -1.14029694 -0.12853935 +S 4.63573828 4.82438167 6.70578184 0.53647316 1.41706944 -1.67560935 +S 3.97348998 1.31574033 5.36462562 0.89504993 -0.09849486 1.01036668 +S 1.32449668 -0.00000006 5.36462580 0.23725939 -0.16951296 -0.26943785 +S 1.32449668 2.19290081 3.35289101 -0.00904173 0.83616745 -0.12737224 +S 5.96023496 3.50864111 2.01173427 0.63783753 0.44480848 1.15521801 +Li 0.00000000 4.38580167 3.35289098 1.03616953 0.78831458 0.78637213 +Li 1.32449668 -0.00000006 -0.00000006 1.28397548 1.33159888 -0.95676816 +Li 5.96023496 2.63148075 4.69404719 -0.41293371 -1.09527218 -0.18972059 +Li 6.62248327 0.43857986 0.67057789 -0.73582375 0.20870396 0.02650050 +16 +Lattice="8.26118333 -0.07359318 0.14140493 -0.04186716 5.44383992 0.66681914 0.08769729 1.09639527 8.11678834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.04170227050781 pbc="T T T" +Sc 3.75754498 3.12607049 2.46215678 0.19522400 0.33195451 -0.08046324 +Sc 5.62851422 0.90649960 4.05766762 -0.11036620 0.23880726 0.16029075 +Sc 0.59152084 2.65615090 1.16374073 0.19161153 -0.06423372 -0.58791512 +Sc 7.29903051 5.69955887 7.42309158 0.02159443 0.39455301 0.42740083 +S 0.91544327 4.35022962 6.63155577 0.27711472 -0.30139849 0.16189441 +S 6.47789796 2.33175312 0.43384380 0.29530457 0.01392704 0.24188517 +S 2.75929294 1.52517826 1.00413721 0.10418396 -0.36569336 -0.03381504 +S 4.80650905 5.68808330 7.27240004 -0.10512972 0.36747280 -0.84697849 +S 4.47473521 2.18387567 5.72647422 -0.58438057 -0.04695973 0.42288068 +S 1.25444981 0.98459822 5.59542517 -0.37940544 0.10688457 0.06581426 +S 1.54204666 3.89659102 3.02371108 -0.13697767 0.08826005 0.16820244 +S 5.79589867 4.16505064 3.60029611 0.21259691 -0.19501713 -0.08233717 +Li 0.54361360 5.67635215 4.12528623 0.06118027 0.03164285 0.02301352 +Li 2.65003243 -0.03420347 -0.68053827 -0.18658827 -0.03539079 -0.11817904 +Li 6.51633646 3.45468214 5.86804542 0.14464666 -0.38598040 0.13443337 +Li 6.60688073 0.16748111 1.29302490 -0.00060926 -0.17882863 -0.05612759 +16 +Lattice="8.26118333 -0.07359318 0.14140493 -0.04186716 5.44383992 0.66681914 0.08769729 1.09639527 8.11678834" Properties=species:S:1:pos:R:3:forces:R:3 energy=-86.04170227050781 pbc="T T T" +Sc 3.75754498 3.12607049 2.46215678 0.19522400 0.33195451 -0.08046324 +Sc 5.62851422 0.90649960 4.05766762 -0.11036620 0.23880726 0.16029075 +Sc 0.59152084 2.65615090 1.16374073 0.19161153 -0.06423372 -0.58791512 +Sc 7.29903051 5.69955887 7.42309158 0.02159443 0.39455301 0.42740083 +S 0.91544327 4.35022962 6.63155577 0.27711472 -0.30139849 0.16189441 +S 6.47789796 2.33175312 0.43384380 0.29530457 0.01392704 0.24188517 +S 2.75929294 1.52517826 1.00413721 0.10418396 -0.36569336 -0.03381504 +S 4.80650905 5.68808330 7.27240004 -0.10512972 0.36747280 -0.84697849 +S 4.47473521 2.18387567 5.72647422 -0.58438057 -0.04695973 0.42288068 +S 1.25444981 0.98459822 5.59542517 -0.37940544 0.10688457 0.06581426 +S 1.54204666 3.89659102 3.02371108 -0.13697767 0.08826005 0.16820244 +S 5.79589867 4.16505064 3.60029611 0.21259691 -0.19501713 -0.08233717 +Li 0.54361360 5.67635215 4.12528623 0.06118027 0.03164285 0.02301352 +Li 2.65003243 -0.03420347 -0.68053827 -0.18658827 -0.03539079 -0.11817904 +Li 6.51633646 3.45468214 5.86804542 0.14464666 -0.38598040 0.13443337 +Li 6.60688073 0.16748111 1.29302490 -0.00060926 -0.17882863 -0.05612759 +16 +Lattice="5.99650708 -2.6e-07 -2.6e-07 0.0 7.40093621 -3.2e-07 0.0 0.0 7.38589684" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.64513397216797 pbc="T T T" +Sc 1.28214706 4.80738397 1.29830856 -0.36118364 -0.15098301 -0.28203097 +Sc 4.99708921 5.55070194 3.07745658 -2.55462289 1.11813951 -0.90497828 +Sc 0.00000000 2.46697871 -0.00000011 -1.54014051 -0.23186606 3.42058825 +Sc 1.99883567 1.23348931 5.53942249 1.01592004 -0.82908118 -0.82542223 +S 0.00000000 0.00000000 4.30843980 0.29599935 2.24739194 1.26992142 +S 3.99767141 6.78419138 4.92393078 -0.07738104 -0.48915637 0.13523290 +S 3.99767141 1.23348922 6.77040523 1.06398499 0.05696052 1.19064248 +S 3.99767141 1.85023388 1.84647396 1.82604837 -0.12722421 -0.36640525 +S 2.99825354 4.31721263 3.07745672 -0.71860617 -1.01995242 0.23080252 +S 1.99883567 3.70046802 6.77040521 0.05103281 -0.42117298 -1.74342585 +S 2.99825354 6.16744669 1.84647381 1.82648087 1.78707099 -1.29772079 +S 0.99941787 4.93395745 3.69294816 1.75483727 -2.79337502 2.25998831 +Li 5.49679818 2.46697847 4.92393091 -1.12639308 -0.10728115 -2.13600945 +Li 5.49679818 6.78419131 0.61549085 -19.23476028 -21.69120979 22.37520409 +Li 5.49679818 4.93395726 6.15491356 0.08395737 0.81414896 -0.44923660 +Li 0.00000000 0.00000000 0.00000000 17.69482613 21.83758926 -22.87715149 +16 +Lattice="5.99650708 -2.6e-07 -2.6e-07 0.0 7.40093621 -3.2e-07 0.0 0.0 7.38589684" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.64513397216797 pbc="T T T" +Sc 1.28214706 4.80738397 1.29830856 -0.36118364 -0.15098301 -0.28203097 +Sc 4.99708921 5.55070194 3.07745658 -2.55462289 1.11813951 -0.90497828 +Sc 0.00000000 2.46697871 -0.00000011 -1.54014051 -0.23186606 3.42058825 +Sc 1.99883567 1.23348931 5.53942249 1.01592004 -0.82908118 -0.82542223 +S 0.00000000 0.00000000 4.30843980 0.29599935 2.24739194 1.26992142 +S 3.99767141 6.78419138 4.92393078 -0.07738104 -0.48915637 0.13523290 +S 3.99767141 1.23348922 6.77040523 1.06398499 0.05696052 1.19064248 +S 3.99767141 1.85023388 1.84647396 1.82604837 -0.12722421 -0.36640525 +S 2.99825354 4.31721263 3.07745672 -0.71860617 -1.01995242 0.23080252 +S 1.99883567 3.70046802 6.77040521 0.05103281 -0.42117298 -1.74342585 +S 2.99825354 6.16744669 1.84647381 1.82648087 1.78707099 -1.29772079 +S 0.99941787 4.93395745 3.69294816 1.75483727 -2.79337502 2.25998831 +Li 5.49679818 2.46697847 4.92393091 -1.12639308 -0.10728115 -2.13600945 +Li 5.49679818 6.78419131 0.61549085 -19.23476028 -21.69120979 22.37520409 +Li 5.49679818 4.93395726 6.15491356 0.08395737 0.81414896 -0.44923660 +Li 0.00000000 0.00000000 0.00000000 17.69482613 21.83758926 -22.87715149 +16 +Lattice="7.66577809 -4.42583964 -3.9e-07 0.0 8.85167838 -3.9e-07 0.0 0.0 5.13015043" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.10590362548828 pbc="T T T" +Sc 3.82769893 1.29104738 1.34701843 -2.65061831 0.20614770 -0.05477655 +Sc 4.47170386 2.58173925 3.84761237 0.74531519 -0.77869248 0.40162355 +Sc 5.11051875 -0.73764018 4.70263755 0.31141135 0.78490132 0.53364003 +Sc 4.47170386 5.53229877 3.84761224 -1.19928408 -1.34939003 -0.49437356 +S 6.38814838 -2.95055985 -0.00000036 -0.54226553 -0.40548676 -0.01595396 +S 0.63881482 -0.36881996 3.84761279 -0.11322884 -1.30280828 -0.24407926 +S 0.63881482 7.00757867 1.28253725 -0.89500850 2.49703288 3.91009402 +S 2.55525934 5.90111876 2.13756224 1.61596560 0.01984006 0.53273791 +S 1.27762971 4.42583907 0.85502480 0.17002884 -2.42354417 -0.02990180 +S 1.27762971 1.47527964 1.28253744 2.49483442 -0.32465416 0.47615686 +S 7.02696327 -1.10646025 1.28253712 -0.36524090 1.25825322 0.92744428 +S 0.63881482 6.26993883 4.70263759 -0.51819700 0.98608279 -4.21747684 +Li 5.11051875 3.68819901 1.28253705 1.03247130 1.48159695 -0.04915183 +Li 6.38814838 0.73763950 2.99258721 1.71909237 0.40606889 -1.16425681 +Li 1.91644452 3.31937928 3.84761253 -1.28434396 -0.06816700 -0.28931761 +Li 4.47170386 -1.10646002 2.13756240 -0.52093178 -0.98718077 -0.22240788 +16 +Lattice="8.30290505 -4.88424122 0.42157181 -0.43032476 9.24834196 -0.92544446 -0.02740415 -0.53481243 5.40206268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.34297180175781 pbc="T T T" +Sc 3.64837755 1.12449706 1.07366984 -1.26217484 -0.35357666 -0.10005740 +Sc 4.38432292 1.61433813 3.85679981 0.22595882 0.13990751 -0.37649006 +Sc 5.87855551 -1.13184084 4.84405333 0.06546935 0.01022037 -0.63546622 +Sc 4.66446897 4.76002085 3.21931664 0.01963417 0.00977917 0.63896674 +S 6.50436469 -4.07548767 0.55261118 -0.09152374 0.27491355 -0.04828036 +S 1.31523604 -1.21526598 4.25336528 0.30235627 -0.09531289 0.01839700 +S -0.01123657 7.54245677 0.93190317 -0.13214970 0.07631992 -0.77534389 +S 3.12365816 5.69151482 1.74398033 -0.22710672 -0.12891999 -0.41167176 +S 1.26991212 4.06614371 1.26106445 -0.96930122 -0.21732748 -0.28153437 +S 1.35871617 1.19741872 1.12505460 0.81906652 0.11711685 0.34897956 +S 7.43886545 -1.10887129 1.16919626 1.20182824 0.18576577 1.05053687 +S 0.14952791 6.37551124 4.28687378 -0.31747168 -0.22740760 0.60171503 +Li 5.03271090 3.67947742 0.79217459 0.11720182 0.03426620 0.07043120 +Li 7.11160618 0.92578657 2.27742668 0.12230478 0.02336818 0.08922241 +Li 1.15025464 3.65443791 3.85160998 -0.05433459 0.06027143 -0.05266930 +Li 4.32665046 -1.54251877 2.18323427 0.18024278 0.09061561 -0.13673519 +16 +Lattice="8.30290505 -4.88424122 0.42157181 -0.43032476 9.24834196 -0.92544446 -0.02740415 -0.53481243 5.40206268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.34297180175781 pbc="T T T" +Sc 3.64837755 1.12449706 1.07366984 -1.26217484 -0.35357666 -0.10005740 +Sc 4.38432292 1.61433813 3.85679981 0.22595882 0.13990751 -0.37649006 +Sc 5.87855551 -1.13184084 4.84405333 0.06546935 0.01022037 -0.63546622 +Sc 4.66446897 4.76002085 3.21931664 0.01963417 0.00977917 0.63896674 +S 6.50436469 -4.07548767 0.55261118 -0.09152374 0.27491355 -0.04828036 +S 1.31523604 -1.21526598 4.25336528 0.30235627 -0.09531289 0.01839700 +S -0.01123657 7.54245677 0.93190317 -0.13214970 0.07631992 -0.77534389 +S 3.12365816 5.69151482 1.74398033 -0.22710672 -0.12891999 -0.41167176 +S 1.26991212 4.06614371 1.26106445 -0.96930122 -0.21732748 -0.28153437 +S 1.35871617 1.19741872 1.12505460 0.81906652 0.11711685 0.34897956 +S 7.43886545 -1.10887129 1.16919626 1.20182824 0.18576577 1.05053687 +S 0.14952791 6.37551124 4.28687378 -0.31747168 -0.22740760 0.60171503 +Li 5.03271090 3.67947742 0.79217459 0.11720182 0.03426620 0.07043120 +Li 7.11160618 0.92578657 2.27742668 0.12230478 0.02336818 0.08922241 +Li 1.15025464 3.65443791 3.85160998 -0.05433459 0.06027143 -0.05266930 +Li 4.32665046 -1.54251877 2.18323427 0.18024278 0.09061561 -0.13673519 +4 +Lattice="3.5023109 0.18519867 -0.79963495 0.0 4.11911372 -1.06161833 0.0 0.0 3.42341825" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.359399795532227 pbc="T T T" +Li 0.79124257 0.63398157 2.91399188 0.48259997 -2.89758873 0.88070899 +S 2.43341549 3.13584673 1.45019093 -4.36744118 29.43154335 3.76274514 +S 2.15793874 1.69518727 1.74480177 7.61056232 -25.16313934 10.39780712 +Sc 0.35023109 2.07807673 1.29545632 -3.72572255 -1.37081599 -15.04125881 +4 +Lattice="3.23163849 -1.4e-07 -1.4e-07 0.0 3.23163849 -1.4e-07 0.0 0.0 4.53691016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.439727783203125 pbc="T T T" +Li 0.65188382 2.34522539 0.61486966 0.09430259 -0.41362545 -3.48415995 +S 1.08486227 2.06650874 2.74938407 13.02932549 -2.58455443 19.09642029 +S 2.91645304 2.31718450 2.40743947 -11.53363514 7.25453568 -4.09855747 +Sc 1.93898309 0.64632778 1.81476418 -1.58998322 -4.25635576 -11.51370621 +4 +Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.459297180175781 pbc="T T T" +Sc 1.36365462 -0.42453033 2.52486617 -7.96720457 -10.71412754 5.67932940 +Li 2.13351373 2.12143983 1.58682076 4.18081951 0.05736756 -3.49963903 +S 3.11526535 -0.33696336 1.81456467 3.00332546 3.95724058 -7.72627640 +S 0.78156655 1.35371307 2.50829434 0.78305864 6.69951630 5.54658508 +4 +Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.370105743408203 pbc="T T T" +Sc 1.17756991 -0.44899460 2.97265352 -0.03474537 -0.00156551 0.59919292 +Li 2.20780620 1.80575709 1.16279350 0.17544971 0.00142181 0.06188986 +S 2.62696285 -0.45024942 1.02605483 0.09813447 0.00224127 -0.35758036 +S 1.38166124 1.80714616 3.27304409 -0.23883887 -0.00209752 -0.30350238 +4 +Lattice="3.90783276 -2.2561886 -2e-07 0.0 4.51237674 -2e-07 0.0 0.0 4.18049041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.370105743408203 pbc="T T T" +Sc 1.17756991 -0.44899460 2.97265352 -0.03474537 -0.00156551 0.59919292 +Li 2.20780620 1.80575709 1.16279350 0.17544971 0.00142181 0.06188986 +S 2.62696285 -0.45024942 1.02605483 0.09813447 0.00224127 -0.35758036 +S 1.38166124 1.80714616 3.27304409 -0.23883887 -0.00209752 -0.30350238 diff --git a/tools/check_accuracy_ScS2-Li.py b/tools/check_accuracy_ScS2-Li.py new file mode 100644 index 00000000..957f910e --- /dev/null +++ b/tools/check_accuracy_ScS2-Li.py @@ -0,0 +1,62 @@ +import os +import numpy as np + +## import ASE (Atomic Simulation Environment) modules +from ase import Atoms +from ase.io import read, write +from ase.calculators.singlepoint import SinglePointCalculator + + +## load calculator +calculator = "CHGNet" +match calculator: + case "CHGNet": + from chgnet.model.dynamics import CHGNetCalculator + print("Initialising CHGNet calculator") + calc = CHGNetCalculator() + label = "CHGNet" + case "MACE": + from mace.calculators import mace_mp + print("Initialising MACE calculator") + calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + label = "MACE" + +## Read the database +print("Reading database") +database = read("../example/data/ScS2-Li.xyz", index=":") + +## Calculate the energies +energies_dft = [] +energies_mlp = [] +output_atoms = [] +for i, atoms in enumerate(database): + if atoms.calc is None: + database.remove(atoms) + continue + + energies_dft.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = calc + energies_mlp.append(atoms.get_potential_energy()/len(atoms)) + # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: + # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") + # view(atoms) + output_atoms.append(atoms) + output_atoms[-1].calc = SinglePointCalculator( + atoms, + energy=atoms.get_potential_energy(), + forces=atoms.get_forces() + ) + + +import matplotlib.pyplot as plt + +## Write energies to a file +with open("ScS2-Li_energies_comparison.txt", "w") as f: + f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") + for dft_energy, mace_energy in zip(energies_dft, energies_mlp): + f.write(f"{dft_energy} {mace_energy}\n") + +## Plot the energies +plt.figure(figsize=(10, 6)) +plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') +plt.show() From a608e1657449de781b71e2aee41c74e1b7c2b17e Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Wed, 5 Mar 2025 15:05:52 +0000 Subject: [PATCH 02/34] Update parity plot --- tools/check_accuracy_Si-Ge.py | 61 +++++++++++++++++++++++++++++------ 1 file changed, 51 insertions(+), 10 deletions(-) diff --git a/tools/check_accuracy_Si-Ge.py b/tools/check_accuracy_Si-Ge.py index ce9ace69..1c6c777e 100644 --- a/tools/check_accuracy_Si-Ge.py +++ b/tools/check_accuracy_Si-Ge.py @@ -4,10 +4,11 @@ ## import ASE (Atomic Simulation Environment) modules from ase import Atoms from ase.io import read, write +from ase.build import bulk ## load calculator -calculator = "CHGNet" +calculator = "MACE" match calculator: case "CHGNet": from chgnet.model.dynamics import CHGNetCalculator @@ -17,8 +18,10 @@ case "MACE": from mace.calculators import mace_mp print("Initialising MACE calculator") - calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') - label = "MACE" + calc_params = { 'model': "../example/python_pkg/Si-Ge_learn/DRAFFLE/mace-mpa-0-medium.model" } + calc = mace_mp(**calc_params) + # calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + label = "MACE-MPA-0" ## Read the database print("Reading database") @@ -26,6 +29,15 @@ Si_energy_dft = -10.644538 / 2 # Si POT Ge_energy_dft = -8.7301811 / 2 # Ge POT +Si_bulk = bulk("Si") +Si_bulk.calc = calc +Si_energy_mlp = Si_bulk.get_potential_energy() / len(Si_bulk) +Ge_bulk = bulk("Ge") +Ge_bulk.calc = calc +Ge_energy_mlp = Ge_bulk.get_potential_energy() / len(Ge_bulk) + +Si_energy_GPAW = -5.395989432338489 +Ge_energy_GPAW = -4.499373544346001 ## Calculate the energies energies_dft = [] @@ -48,31 +60,60 @@ formation_energy_dft = ( atoms.get_potential_energy() - n_Si * Si_energy_dft - n_Ge * Ge_energy_dft ) / len(atoms) formation_energies_dft.append(formation_energy_dft) energies_dft.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = mace_calc - formation_energy_mace = ( atoms.get_potential_energy() - n_Si * Si_energy_dft - n_Ge * Ge_energy_dft ) / len(atoms) - formation_energies_mlp.append(formation_energy_mace) + atoms.calc = calc + formation_energy_mlp = ( atoms.get_potential_energy() - n_Si * Si_energy_mlp - n_Ge * Ge_energy_mlp ) / len(atoms) + formation_energies_mlp.append(formation_energy_mlp) energies_mlp.append(atoms.get_potential_energy()/len(atoms)) - print(n_Si, n_Ge, formation_energy_dft, formation_energy_mace, atoms.get_potential_energy()/len(atoms)) + print(n_Si, n_Ge, formation_energy_dft, formation_energy_mlp, atoms.get_potential_energy()/len(atoms)) # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") # view(atoms) +database_gpaw = read("../example/data/Si-Ge_gpaw.xyz", index=":") +energies_gpaw = [] +energies_mlp_gpaw = [] +formation_energies_gpaw = [] +formation_energies_mlp_gpaw = [] +for i, atoms in enumerate(database_gpaw): + if atoms.calc is None: + database_gpaw.remove(atoms) + continue + # get number of Si atoms in the structure + n_Si = atoms.get_atomic_numbers().tolist().count(14) + n_Ge = atoms.get_atomic_numbers().tolist().count(32) + formation_energy_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_GPAW - n_Ge * Ge_energy_GPAW ) / len(atoms) + formation_energies_gpaw.append(formation_energy_gpaw) + energies_gpaw.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = calc + formation_energy_mlp_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_mlp - n_Ge * Ge_energy_mlp ) / len(atoms) + formation_energies_mlp_gpaw.append(formation_energy_mlp_gpaw) + energies_mlp_gpaw.append(atoms.get_potential_energy()/len(atoms)) + print(n_Si, n_Ge, formation_energy_gpaw, formation_energy_mlp_gpaw, atoms.get_potential_energy()/len(atoms)) + import matplotlib.pyplot as plt ## Write energies to a file with open("Si-Ge_energies_comparison.txt", "w") as f: - f.write("# DFT_Energy_per_atom MACE_Energy_per_atom\n") + f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") for dft_energy, mace_energy in zip(energies_dft, energies_mlp): f.write(f"{dft_energy} {mace_energy}\n") + for dft_energy, mace_energy in zip(energies_gpaw, energies_mlp_gpaw): + f.write(f"{dft_energy} {mace_energy}\n") with open("Si-Ge_formations_comparison.txt", "w") as f: f.write("# DFT_Formation_energy_per_atom "+label+"_Formation_energy_per_atom\n") for dft_energy, mace_energy in zip(formation_energies_dft, formation_energies_mlp): f.write(f"{dft_energy} {mace_energy}\n") + for dft_energy, mace_energy in zip(formation_energies_gpaw, formation_energies_mlp_gpaw): + f.write(f"{dft_energy} {mace_energy}\n") ## Plotting the energies plt.figure(figsize=(10, 6)) -plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') +# plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') plt.scatter(formation_energies_dft, formation_energies_mlp, c='blue', marker='o', label=label+' vs DFT') -plt.show() \ No newline at end of file +plt.plot([min(formation_energies_dft), max(formation_energies_dft)], [min(formation_energies_dft), max(formation_energies_dft)], 'k--', label='x = y') +plt.xlabel('DFT Energy (eV/atom)') +plt.ylabel(label + ' Energy (eV/atom)') +plt.legend() +plt.show() From 2eecb7c4b8e2d09a21d4fad717c9fee68fa82173 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Wed, 5 Mar 2025 17:28:32 +0000 Subject: [PATCH 03/34] Add data --- example/data/Si-Ge_gpaw.xyz | 1142 +++++++++++++++++++++++++++++++++++ 1 file changed, 1142 insertions(+) create mode 100644 example/data/Si-Ge_gpaw.xyz diff --git a/example/data/Si-Ge_gpaw.xyz b/example/data/Si-Ge_gpaw.xyz new file mode 100644 index 00000000..05f4c4f1 --- /dev/null +++ b/example/data/Si-Ge_gpaw.xyz @@ -0,0 +1,1142 @@ +2 +Lattice="0.0 2.715 2.715 2.715 0.0 2.715 2.715 2.715 0.0" Properties=species:S:1:pos:R:3 energy=-10.791978864676977 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 +Si 1.35750000 1.35750000 1.35750000 +2 +Lattice="0.0 2.825 2.825 2.825 0.0 2.825 2.825 2.825 0.0" Properties=species:S:1:pos:R:3 energy=-8.998747088692001 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 +Ge 1.41250000 1.41250000 1.41250000 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-777.489889212203 pbc="T T T" +Si -0.00000036 -0.00000023 0.28433877 +Si -0.00000032 0.00000002 5.09487271 +Si -0.00000024 -0.00000024 9.89169771 +Si 1.38500035 1.38500020 1.49486952 +Si 1.38499995 1.38499980 6.28869575 +Si 1.38500015 1.38499967 11.09817784 +Si 2.76999953 2.76999983 0.28433866 +Si 2.76999960 2.77000001 5.09487276 +Si 2.76999963 2.76999963 9.89169767 +Si 4.15500034 4.15500014 1.49486965 +Si 4.15500032 4.15500013 6.28869484 +Si 4.15499980 4.15500051 11.09817819 +Si 2.77000014 -0.00000026 2.70116487 +Si 2.76999992 -0.00000019 7.48429740 +Si 4.15500011 1.38499998 3.89938455 +Si 4.15500006 1.38499952 8.68412939 +Si -0.00000032 2.77000007 2.70116470 +Si -0.00000027 2.76999988 7.48429717 +Si 1.38499979 4.15499973 3.89938432 +Si 1.38499969 4.15500014 8.68412841 +Si -0.00000013 5.53999991 0.28433842 +Si 0.00000009 5.53999952 5.09487252 +Si 0.00000014 5.54000001 9.89169763 +Si 1.38499984 6.92499947 1.49486994 +Si 1.38500011 6.92500015 6.28869556 +Si 1.38499928 6.92499975 11.09817872 +Si 2.77000057 8.31000031 0.28433867 +Si 2.77000018 8.31000021 5.09487254 +Si 2.76999975 8.31000012 9.89169732 +Si 4.15499984 9.69499999 1.49486934 +Si 4.15499990 9.69500029 6.28869502 +Si 4.15499996 9.69499981 11.09817792 +Si 2.77000000 5.54000012 2.70116502 +Si 2.77000030 5.53999976 7.48429681 +Si 4.15499995 6.92499987 3.89938413 +Si 4.15499979 6.92499983 8.68412839 +Si -0.00000010 8.30999994 2.70116500 +Si 0.00000006 8.30999986 7.48429707 +Si 1.38499997 9.69500000 3.89938446 +Si 1.38499977 9.69500027 8.68412920 +Si 5.54000029 -0.00000004 0.28433851 +Si 5.54000026 -0.00000062 5.09487284 +Si 5.53999959 -0.00000010 9.89169783 +Si 6.92499982 1.38500025 1.49486935 +Si 6.92499963 1.38500008 6.28869492 +Si 6.92499979 1.38500038 11.09817837 +Si 8.30999980 2.77000038 0.28433817 +Si 8.30999984 2.76999978 5.09487288 +Si 8.31000056 2.76999961 9.89169787 +Si 9.69500010 4.15500029 1.49486947 +Si 9.69500016 4.15500068 6.28869578 +Si 9.69499964 4.15500016 11.09817805 +Si 8.31000039 0.00000027 2.70116495 +Si 8.30999988 -0.00000002 7.48429731 +Si 9.69500005 1.38500053 3.89938467 +Si 9.69500032 1.38499970 8.68412934 +Si 5.53999983 2.76999987 2.70116493 +Si 5.54000000 2.76999978 7.48429766 +Si 6.92499954 4.15500029 3.89938402 +Si 6.92499947 4.15500040 8.68412929 +Si 5.53999981 5.54000043 0.28433789 +Si 5.54000049 5.53999972 5.09487268 +Si 5.53999997 5.53999983 9.89169778 +Si 6.92499979 6.92499969 1.49486929 +Si 6.92499949 6.92500020 6.28869533 +Si 6.92499998 6.92499947 11.09817846 +Si 8.30999994 8.31000015 0.28433886 +Si 8.31000020 8.31000025 5.09487269 +Si 8.31000005 8.31000016 9.89169767 +Si 9.69500024 9.69499998 1.49486967 +Si 9.69499965 9.69500039 6.28869513 +Si 9.69500010 9.69500011 11.09817806 +Si 8.30999998 5.54000033 2.70116473 +Si 8.31000032 5.53999997 7.48429699 +Si 9.69499979 6.92499994 3.89938414 +Si 9.69500006 6.92499962 8.68412876 +Si 5.54000006 8.31000018 2.70116471 +Si 5.54000006 8.31000017 7.48429739 +Si 6.92499977 9.69500011 3.89938428 +Si 6.92500005 9.69499962 8.68412940 +Ge 8.31000011 0.00000012 12.39985465 +Ge 8.31000062 -0.00000041 17.93324196 +Ge 8.30999966 -0.00000000 23.46902563 +Ge 9.69500053 1.38499989 13.78124876 +Ge 9.69500020 1.38500002 19.31895602 +Ge 9.69500016 1.38500022 24.85229834 +Ge -0.00000020 2.76999990 12.39985480 +Ge -0.00000042 2.76999982 17.93324156 +Ge -0.00000000 2.77000057 23.46902523 +Ge 1.38499949 4.15499996 13.78124873 +Ge 1.38500038 4.15499932 19.31895549 +Ge 1.38499976 4.15500005 24.85229941 +Ge 0.00000004 -0.00000039 15.16214192 +Ge -0.00000048 0.00000002 20.70514138 +Ge 1.38499979 1.38500013 16.54656279 +Ge 1.38499984 1.38499947 22.08870671 +Ge 8.30999996 2.76999958 15.16214137 +Ge 8.31000019 2.76999972 20.70514175 +Ge 9.69499944 4.15499992 16.54656258 +Ge 9.69499982 4.15500032 22.08870611 +Ge 8.31000056 5.54000028 12.39985443 +Ge 8.31000049 5.53999939 17.93324190 +Ge 8.31000108 5.53999985 23.46902549 +Ge 9.69500075 6.92499995 13.78124852 +Ge 9.69500042 6.92499999 19.31895536 +Ge 9.69500030 6.92500014 24.85229860 +Ge -0.00000027 8.31000006 12.39985406 +Ge -0.00000043 8.31000034 17.93324174 +Ge 0.00000034 8.30999977 23.46902505 +Ge 1.38499991 9.69500019 13.78124822 +Ge 1.38499969 9.69499990 19.31895497 +Ge 1.38499985 9.69500001 24.85229900 +Ge 0.00000028 5.53999971 15.16214236 +Ge 0.00000006 5.53999984 20.70514123 +Ge 1.38500000 6.92500075 16.54656322 +Ge 1.38500005 6.92499962 22.08870619 +Ge 8.31000033 8.30999979 15.16214155 +Ge 8.30999909 8.31000002 20.70514140 +Ge 9.69499946 9.69500055 16.54656312 +Ge 9.69499933 9.69499920 22.08870628 +Ge 2.76999995 0.00000015 12.39985464 +Ge 2.76999970 0.00000043 17.93324157 +Ge 2.76999965 -0.00000023 23.46902610 +Ge 4.15500050 1.38499999 13.78124792 +Ge 4.15499996 1.38500025 19.31895606 +Ge 4.15499988 1.38500019 24.85229846 +Ge 5.53999985 2.76999957 12.39985483 +Ge 5.54000041 2.77000032 17.93324196 +Ge 5.53999976 2.76999990 23.46902519 +Ge 6.92499997 4.15499999 13.78124820 +Ge 6.92499958 4.15499984 19.31895675 +Ge 6.92499977 4.15500027 24.85229940 +Ge 5.54000033 -0.00000030 15.16214221 +Ge 5.53999931 -0.00000043 20.70514152 +Ge 6.92499975 1.38499961 16.54656275 +Ge 6.92499934 1.38499981 22.08870606 +Ge 2.76999976 2.77000045 15.16214221 +Ge 2.76999989 2.76999974 20.70514088 +Ge 4.15500075 4.15499942 16.54656275 +Ge 4.15500002 4.15499945 22.08870637 +Ge 2.76999994 5.53999993 12.39985427 +Ge 2.76999947 5.54000048 17.93324168 +Ge 2.76999977 5.53999927 23.46902592 +Ge 4.15500046 6.92499965 13.78124844 +Ge 4.15500035 6.92499978 19.31895512 +Ge 4.15500015 6.92499957 24.85229929 +Ge 5.54000000 8.31000043 12.39985488 +Ge 5.54000027 8.31000006 17.93324139 +Ge 5.54000052 8.31000071 23.46902519 +Ge 6.92499992 9.69499963 13.78124738 +Ge 6.92499948 9.69499996 19.31895493 +Ge 6.92500006 9.69500033 24.85229889 +Ge 5.54000010 5.53999963 15.16214262 +Ge 5.54000010 5.54000006 20.70514170 +Ge 6.92499997 6.92499954 16.54656251 +Ge 6.92499987 6.92499960 22.08870567 +Ge 2.77000052 8.31000048 15.16214170 +Ge 2.76999978 8.31000022 20.70514188 +Ge 4.15499958 9.69499988 16.54656261 +Ge 4.15500004 9.69499936 22.08870603 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-720.2136356725338 pbc="T T T" +Ge 0.69320516 0.69308488 14.23089485 +Ge 2.07820515 2.07808495 15.64339397 +Ge 3.46320530 3.46308478 14.23089485 +Ge 4.84820529 4.84808477 15.64339397 +Ge 3.46320530 0.69308488 17.05589464 +Ge 4.84820529 2.07808495 18.46839376 +Ge 0.69320516 3.46308478 17.05589464 +Ge 2.07820515 4.84808477 18.46839376 +Ge 0.69320516 6.23308509 14.23089485 +Ge 2.07820515 7.61808508 15.64339397 +Ge 3.46320530 9.00308507 14.23089485 +Ge 4.84820529 10.38808506 15.64339397 +Ge 3.46320530 6.23308509 17.05589464 +Ge 4.84820529 7.61808508 18.46839376 +Ge 0.69320516 9.00308507 17.05589464 +Ge 2.07820515 10.38808506 18.46839376 +Ge 6.23320529 0.69308488 14.23089485 +Ge 7.61820528 2.07808495 15.64339397 +Ge 9.00320527 3.46308478 14.23089485 +Ge 10.38820526 4.84808477 15.64339397 +Ge 9.00320527 0.69308488 17.05589464 +Ge 10.38820526 2.07808495 18.46839376 +Ge 6.23320529 3.46308478 17.05589464 +Ge 7.61820528 4.84808477 18.46839376 +Ge 6.23320529 6.23308509 14.23089485 +Ge 7.61820528 7.61808508 15.64339397 +Ge 9.00320527 9.00308507 14.23089485 +Ge 10.38820526 10.38808506 15.64339397 +Ge 9.00320527 6.23308509 17.05589464 +Ge 10.38820526 7.61808508 18.46839376 +Ge 6.23320529 9.00308507 17.05589464 +Ge 7.61820528 10.38808506 18.46839376 +Ge 0.69320516 0.69308488 19.88089442 +Ge 2.07820515 2.07808495 21.29339354 +Ge 3.46320530 3.46308478 19.88089442 +Ge 4.84820529 4.84808477 21.29339354 +Ge 3.46320530 0.69308488 22.70589421 +Ge 4.84820529 2.07808495 24.11839333 +Ge 0.69320516 3.46308478 22.70589421 +Ge 2.07820515 4.84808477 24.11839333 +Ge 0.69320516 6.23308509 19.88089442 +Ge 2.07820515 7.61808508 21.29339354 +Ge 3.46320530 9.00308507 19.88089442 +Ge 4.84820529 10.38808506 21.29339354 +Ge 3.46320530 6.23308509 22.70589421 +Ge 4.84820529 7.61808508 24.11839333 +Ge 0.69320516 9.00308507 22.70589421 +Ge 2.07820515 10.38808506 24.11839333 +Ge 6.23320529 0.69308488 19.88089442 +Ge 7.61820528 2.07808495 21.29339354 +Ge 9.00320527 3.46308478 19.88089442 +Ge 10.38820526 4.84808477 21.29339354 +Ge 9.00320527 0.69308488 22.70589421 +Ge 10.38820526 2.07808495 24.11839333 +Ge 6.23320529 3.46308478 22.70589421 +Ge 7.61820528 4.84808477 24.11839333 +Ge 6.23320529 6.23308509 19.88089442 +Ge 7.61820528 7.61808508 21.29339354 +Ge 9.00320527 9.00308507 19.88089442 +Ge 10.38820526 10.38808506 21.29339354 +Ge 9.00320527 6.23308509 22.70589421 +Ge 10.38820526 7.61808508 24.11839333 +Ge 6.23320529 9.00308507 22.70589421 +Ge 7.61820528 10.38808506 24.11839333 +Ge 4.84126131 2.04630623 12.83093003 +Ge 0.64882881 0.74864861 10.40396967 +Ge 3.54360345 0.64882881 11.44666411 +Ge 8.33495521 2.94468456 10.15228531 +Ge 7.63621624 4.84126131 12.83093003 +Ge 9.54437543 5.90173217 10.63048752 +Ge 8.93387377 9.03369353 10.42194740 +Ge 4.54180171 5.14072059 9.36127599 +Ge 6.53819822 1.04810814 10.92531689 +Ge 4.84126131 7.63621624 12.83093003 +Ge 5.04090083 10.23153131 12.75901988 +Ge 3.14432441 8.73423425 9.50509552 +Ge 2.14612615 2.14612615 9.10959086 +Ge 0.44918917 6.83765750 10.87138447 +Ge 2.84486480 3.14432441 11.23093444 +Ge 3.14432441 6.03909876 12.21969570 +Si 0.69305508 0.69305442 -0.45352143 +Si 2.07805507 2.07805441 0.90397857 +Si 3.46305506 3.46305440 -0.45352143 +Si 4.84805505 4.84805439 0.90397857 +Si 3.46305506 0.69305442 2.26147852 +Si 4.84805505 2.07805441 3.61897828 +Si 0.69305508 3.46305440 2.26147852 +Si 2.07805507 4.84805439 3.61897828 +Si 0.69305508 6.23305405 -0.45352143 +Si 2.07805507 7.61805404 0.90397857 +Si 3.46305506 9.00305403 -0.45352143 +Si 4.84805505 10.38805402 0.90397857 +Si 3.46305506 6.23305405 2.26147852 +Si 4.84805505 7.61805404 3.61897828 +Si 0.69305508 9.00305403 2.26147852 +Si 2.07805507 10.38805402 3.61897828 +Si 6.23305537 0.69305442 -0.45352143 +Si 7.61805536 2.07805441 0.90397857 +Si 9.00305535 3.46305440 -0.45352143 +Si 10.38805534 4.84805439 0.90397857 +Si 9.00305535 0.69305442 2.26147852 +Si 10.38805534 2.07805441 3.61897828 +Si 6.23305537 3.46305440 2.26147852 +Si 7.61805536 4.84805439 3.61897828 +Si 6.23305537 6.23305405 -0.45352143 +Si 7.61805536 7.61805404 0.90397857 +Si 9.00305535 9.00305403 -0.45352143 +Si 10.38805534 10.38805402 0.90397857 +Si 9.00305535 6.23305405 2.26147852 +Si 10.38805534 7.61805404 3.61897828 +Si 6.23305537 9.00305403 2.26147852 +Si 7.61805536 10.38805402 3.61897828 +Si 0.69305508 0.69305442 4.97647842 +Si 2.07805507 2.07805441 6.33397818 +Si 3.46305506 3.46305440 4.97647842 +Si 4.84805505 4.84805439 6.33397818 +Si 3.46305506 0.69305442 7.69147794 +Si 4.84805505 2.07805441 9.04897847 +Si 0.69305508 3.46305440 7.69147794 +Si 2.07805507 4.84805439 9.04897847 +Si 0.69305508 6.23305405 4.97647842 +Si 2.07805507 7.61805404 6.33397818 +Si 3.46305506 9.00305403 4.97647842 +Si 4.84805505 10.38805402 6.33397818 +Si 3.46305506 6.23305405 7.69147794 +Si 4.84805505 7.61805404 9.04897847 +Si 0.69305508 9.00305403 7.69147794 +Si 2.07805507 10.38805402 9.04897847 +Si 6.23305537 0.69305442 4.97647842 +Si 7.61805536 2.07805441 6.33397818 +Si 9.00305535 3.46305440 4.97647842 +Si 10.38805534 4.84805439 6.33397818 +Si 9.00305535 0.69305442 7.69147794 +Si 10.38805534 2.07805441 9.04897847 +Si 6.23305537 3.46305440 7.69147794 +Si 7.61805536 4.84805439 9.04897847 +Si 6.23305537 6.23305405 4.97647842 +Si 7.61805536 7.61805404 6.33397818 +Si 9.00305535 9.00305403 4.97647842 +Si 10.38805534 10.38805402 6.33397818 +Si 9.00305535 6.23305405 7.69147794 +Si 10.38805534 7.61805404 9.04897847 +Si 6.23305537 9.00305403 7.69147794 +Si 7.61805536 10.38805402 9.04897847 +Si 7.53639648 10.53099125 12.88486245 +Si 10.33135107 4.94108107 12.75901988 +Si 10.43117083 10.53099125 11.75228089 +Si 0.67166971 4.50939723 10.83132852 +Si 10.43117083 2.04630623 12.84890776 +Si 4.84126131 4.84126131 11.26688913 +Si 10.53099125 7.53639648 12.88486245 +Si 7.73603599 2.14612615 11.59048364 +Si 1.94648647 4.94108107 12.88486245 +Si 0.44918917 9.43297323 12.39947068 +Si 2.14612615 7.63621624 10.94329385 +Si 2.04630623 10.43117083 12.84890776 +Si 10.37940583 4.23149735 9.28379059 +Si 5.52371798 9.61816013 10.45373529 +Si 7.23693720 8.33495521 11.15902429 +Si 6.53819822 6.93747726 10.56576769 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-691.0188043637902 pbc="T T T" +Ge 0.69320516 0.69308488 14.23089485 +Ge 2.07820515 2.07808495 15.64339397 +Ge 3.46320530 3.46308478 14.23089485 +Ge 4.84820529 4.84808477 15.64339397 +Ge 3.46320530 0.69308488 17.05589464 +Ge 4.84820529 2.07808495 18.46839376 +Ge 0.69320516 3.46308478 17.05589464 +Ge 2.07820515 4.84808477 18.46839376 +Ge 0.69320516 6.23308509 14.23089485 +Ge 2.07820515 7.61808508 15.64339397 +Ge 3.46320530 9.00308507 14.23089485 +Ge 4.84820529 10.38808506 15.64339397 +Ge 3.46320530 6.23308509 17.05589464 +Ge 4.84820529 7.61808508 18.46839376 +Ge 0.69320516 9.00308507 17.05589464 +Ge 2.07820515 10.38808506 18.46839376 +Ge 6.23320529 0.69308488 14.23089485 +Ge 7.61820528 2.07808495 15.64339397 +Ge 9.00320527 3.46308478 14.23089485 +Ge 10.38820526 4.84808477 15.64339397 +Ge 9.00320527 0.69308488 17.05589464 +Ge 10.38820526 2.07808495 18.46839376 +Ge 6.23320529 3.46308478 17.05589464 +Ge 7.61820528 4.84808477 18.46839376 +Ge 6.23320529 6.23308509 14.23089485 +Ge 7.61820528 7.61808508 15.64339397 +Ge 9.00320527 9.00308507 14.23089485 +Ge 10.38820526 10.38808506 15.64339397 +Ge 9.00320527 6.23308509 17.05589464 +Ge 10.38820526 7.61808508 18.46839376 +Ge 6.23320529 9.00308507 17.05589464 +Ge 7.61820528 10.38808506 18.46839376 +Ge 0.69320516 0.69308488 19.88089442 +Ge 2.07820515 2.07808495 21.29339354 +Ge 3.46320530 3.46308478 19.88089442 +Ge 4.84820529 4.84808477 21.29339354 +Ge 3.46320530 0.69308488 22.70589421 +Ge 4.84820529 2.07808495 24.11839333 +Ge 0.69320516 3.46308478 22.70589421 +Ge 2.07820515 4.84808477 24.11839333 +Ge 0.69320516 6.23308509 19.88089442 +Ge 2.07820515 7.61808508 21.29339354 +Ge 3.46320530 9.00308507 19.88089442 +Ge 4.84820529 10.38808506 21.29339354 +Ge 3.46320530 6.23308509 22.70589421 +Ge 4.84820529 7.61808508 24.11839333 +Ge 0.69320516 9.00308507 22.70589421 +Ge 2.07820515 10.38808506 24.11839333 +Ge 6.23320529 0.69308488 19.88089442 +Ge 7.61820528 2.07808495 21.29339354 +Ge 9.00320527 3.46308478 19.88089442 +Ge 10.38820526 4.84808477 21.29339354 +Ge 9.00320527 0.69308488 22.70589421 +Ge 10.38820526 2.07808495 24.11839333 +Ge 6.23320529 3.46308478 22.70589421 +Ge 7.61820528 4.84808477 24.11839333 +Ge 6.23320529 6.23308509 19.88089442 +Ge 7.61820528 7.61808508 21.29339354 +Ge 9.00320527 9.00308507 19.88089442 +Ge 10.38820526 10.38808506 21.29339354 +Ge 9.00320527 6.23308509 22.70589421 +Ge 10.38820526 7.61808508 24.11839333 +Ge 6.23320529 9.00308507 22.70589421 +Ge 7.61820528 10.38808506 24.11839333 +Ge 7.63621624 4.84126131 12.79497534 +Ge 9.13197187 1.73266130 11.02931328 +Ge 3.58076690 7.70666582 10.41378649 +Ge 9.43297323 3.74324330 10.29610483 +Ge 9.12716005 7.32316684 10.46339717 +Ge 4.84126131 4.84126131 11.26688913 +Ge 0.84846845 4.54180171 13.01070501 +Ge 7.53639648 6.13891918 10.54778996 +Ge 6.23873894 9.03369353 11.44666411 +Ge 2.04630623 10.43117083 12.83093003 +Ge 9.53279299 0.04990991 11.78823635 +Ge 3.04450432 0.24954954 10.88936220 +Ge 3.01885924 4.55989522 12.76057867 +Ge 10.43117083 7.63621624 12.83093003 +Ge 1.76436474 1.29918145 9.52742814 +Ge 0.64882881 9.03369353 11.44666411 +Si 0.69305508 0.69305442 -0.45352143 +Si 2.07805507 2.07805441 0.90397857 +Si 3.46305506 3.46305440 -0.45352143 +Si 4.84805505 4.84805439 0.90397857 +Si 3.46305506 0.69305442 2.26147852 +Si 4.84805505 2.07805441 3.61897828 +Si 0.69305508 3.46305440 2.26147852 +Si 2.07805507 4.84805439 3.61897828 +Si 0.69305508 6.23305405 -0.45352143 +Si 2.07805507 7.61805404 0.90397857 +Si 3.46305506 9.00305403 -0.45352143 +Si 4.84805505 10.38805402 0.90397857 +Si 3.46305506 6.23305405 2.26147852 +Si 4.84805505 7.61805404 3.61897828 +Si 0.69305508 9.00305403 2.26147852 +Si 2.07805507 10.38805402 3.61897828 +Si 6.23305537 0.69305442 -0.45352143 +Si 7.61805536 2.07805441 0.90397857 +Si 9.00305535 3.46305440 -0.45352143 +Si 10.38805534 4.84805439 0.90397857 +Si 9.00305535 0.69305442 2.26147852 +Si 10.38805534 2.07805441 3.61897828 +Si 6.23305537 3.46305440 2.26147852 +Si 7.61805536 4.84805439 3.61897828 +Si 6.23305537 6.23305405 -0.45352143 +Si 7.61805536 7.61805404 0.90397857 +Si 9.00305535 9.00305403 -0.45352143 +Si 10.38805534 10.38805402 0.90397857 +Si 9.00305535 6.23305405 2.26147852 +Si 10.38805534 7.61805404 3.61897828 +Si 6.23305537 9.00305403 2.26147852 +Si 7.61805536 10.38805402 3.61897828 +Si 0.69305508 0.69305442 4.97647842 +Si 2.07805507 2.07805441 6.33397818 +Si 3.46305506 3.46305440 4.97647842 +Si 4.84805505 4.84805439 6.33397818 +Si 3.46305506 0.69305442 7.69147794 +Si 4.84805505 2.07805441 9.04897847 +Si 0.69305508 3.46305440 7.69147794 +Si 2.07805507 4.84805439 9.04897847 +Si 0.69305508 6.23305405 4.97647842 +Si 2.07805507 7.61805404 6.33397818 +Si 3.46305506 9.00305403 4.97647842 +Si 4.84805505 10.38805402 6.33397818 +Si 3.46305506 6.23305405 7.69147794 +Si 4.84805505 7.61805404 9.04897847 +Si 0.69305508 9.00305403 7.69147794 +Si 2.07805507 10.38805402 9.04897847 +Si 6.23305537 0.69305442 4.97647842 +Si 7.61805536 2.07805441 6.33397818 +Si 9.00305535 3.46305440 4.97647842 +Si 10.38805534 4.84805439 6.33397818 +Si 9.00305535 0.69305442 7.69147794 +Si 10.38805534 2.07805441 9.04897847 +Si 6.23305537 3.46305440 7.69147794 +Si 7.61805536 4.84805439 9.04897847 +Si 6.23305537 6.23305405 4.97647842 +Si 7.61805536 7.61805404 6.33397818 +Si 9.00305535 9.00305403 4.97647842 +Si 10.38805534 10.38805402 6.33397818 +Si 9.00305535 6.23305405 7.69147794 +Si 10.38805534 7.61805404 9.04897847 +Si 6.23305537 9.00305403 7.69147794 +Si 7.61805536 10.38805402 9.04897847 +Si 2.34576567 7.63621624 11.78823635 +Si 4.74144155 9.03369353 10.04442047 +Si 10.43117083 2.04630623 12.84890776 +Si 10.93027028 5.14072059 10.83542901 +Si 5.34050144 2.96937566 11.29857064 +Si 7.53639648 10.43117083 12.86688472 +Si 7.05006028 0.56629252 10.08811591 +Si 10.43117083 9.93207203 10.58374465 +Si 4.74144155 1.04810814 13.22643469 +Si 2.08789251 5.97524610 10.78810565 +Si 7.41530593 3.65738580 10.87602692 +Si 2.71627568 2.79229442 10.48935001 +Si 4.94108107 7.53639648 12.86688472 +Si 7.63621624 7.63621624 11.89610119 +Si 4.74144155 0.24954954 11.60846137 +Si 6.73783774 2.84486480 12.29160508 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-777.9293488991417 pbc="T T T" +Ge 0.69419997 0.61445425 14.76440705 +Ge 2.05029940 2.03270268 16.11597424 +Ge 3.45194793 3.42229055 14.77810636 +Ge 4.84071355 4.81793865 16.12309712 +Ge 3.43589657 0.65990772 17.48598934 +Ge 4.83022148 2.04809229 18.83322320 +Ge 0.68426792 3.42319420 17.49096741 +Ge 2.06396498 4.81720697 18.85014789 +Ge 0.68067228 6.20059330 14.78027503 +Ge 2.07866804 7.58090069 16.13364289 +Ge 3.50788247 8.93245596 14.78186743 +Ge 4.85158942 10.35232397 16.15611016 +Ge 3.46002736 6.19606769 17.49456485 +Ge 4.83724873 7.58762396 18.85897974 +Ge 0.67979369 8.96089224 17.48784207 +Ge 2.05104020 10.35941799 18.85292888 +Ge 6.22181675 0.65789771 14.77696345 +Ge 7.61151109 2.05387821 16.11592831 +Ge 8.98988036 3.42272663 14.73002822 +Ge 10.37568717 4.78501963 16.10909208 +Ge 8.99411139 0.67927554 17.48997688 +Ge 10.37216935 2.05830870 18.86130546 +Ge 6.22544695 3.43371013 17.48325155 +Ge 7.60258896 4.81810552 18.85367051 +Ge 6.20645747 6.21417813 14.75124902 +Ge 7.60588327 7.58333379 16.11913989 +Ge 8.97164724 8.99176049 14.76059657 +Ge 10.36410729 10.34986144 16.13824866 +Ge 8.98634024 6.17386241 17.46096995 +Ge 10.36684506 7.56132109 18.82377910 +Ge 6.24326730 8.96726782 17.51198928 +Ge 7.62590904 10.36639291 18.86161055 +Ge 0.67216064 0.66741770 20.21706137 +Ge 2.06472990 2.05569995 21.56717908 +Ge 3.45475119 3.43320257 20.20414228 +Ge 4.83374042 4.81614972 21.57384240 +Ge 3.44940577 0.67218683 22.92727811 +Ge 4.83027762 2.05325464 24.30217279 +Ge 0.68394622 3.44141636 22.93004580 +Ge 2.07000474 4.82850706 24.29220553 +Ge 0.67609192 6.20555315 20.20668880 +Ge 2.05733939 7.59908796 21.56639651 +Ge 3.44765677 8.98124344 20.20839078 +Ge 4.83426475 10.36840143 21.56587227 +Ge 3.44735821 6.21276054 22.91973442 +Ge 4.83216039 7.59633859 24.28903863 +Ge 0.68337088 8.98461429 22.93717200 +Ge 2.06786534 10.37211578 24.30104856 +Ge 6.21727605 0.67080609 20.20060246 +Ge 7.59489282 2.05260549 21.57315674 +Ge 8.98714289 3.44133049 20.22318618 +Ge 10.37486453 4.82864058 21.57913620 +Ge 8.98464210 0.66275425 22.92271345 +Ge 10.37175259 2.05275382 24.28454863 +Ge 6.21729412 3.43750703 22.93978550 +Ge 7.60424218 4.82661483 24.29938583 +Ge 6.22116451 6.20300592 20.21903717 +Ge 7.60567316 7.59548883 21.57168578 +Ge 9.00595273 8.95605648 20.20118732 +Ge 10.37250893 10.35237461 21.57029379 +Ge 8.98763909 6.21387972 22.93557978 +Ge 10.37221286 7.60275654 24.29817063 +Ge 6.21819968 8.98347467 22.92600346 +Ge 7.60039571 10.36634115 24.29624377 +Ge 2.13416202 2.02456948 10.78896535 +Ge 3.48863860 6.20265791 12.13286706 +Ge 7.57779564 4.80611406 13.38508328 +Ge 7.63175270 2.07122601 10.84400620 +Ge -0.65377700 10.35196832 10.83760883 +Ge 2.04809041 4.79280125 13.42748769 +Ge 8.96935869 6.27235028 12.10412710 +Ge 10.41988313 7.64084032 13.42863846 +Ge 4.84962845 2.05489054 13.40559688 +Ge 0.66351606 3.40430941 12.07598381 +Ge 7.57662303 10.35733648 13.37806988 +Ge 10.35574755 4.85151492 10.77471452 +Ge 6.13240224 0.69701431 9.54507433 +Ge 2.12169772 10.33231097 13.41040646 +Ge 6.22974170 6.26853166 9.57813268 +Ge 10.36653065 1.99010137 13.41529709 +Si 0.67952220 0.68040874 -0.28093245 +Si 2.06201321 2.06562038 0.94727594 +Si 3.45125294 3.44713558 -0.27578694 +Si 4.83856248 4.83139793 0.94848886 +Si 3.45193062 0.68118267 2.17426982 +Si 4.82694634 2.08000248 3.39705578 +Si 0.68014583 3.45318623 2.18219658 +Si 2.05491765 4.85440302 3.40086551 +Si 0.68417873 6.21608008 -0.28832953 +Si 2.06800035 7.59870446 0.93975325 +Si 3.45474812 8.98446819 -0.27994475 +Si 4.83718302 10.36777260 0.94985721 +Si 3.45607715 6.22313475 2.17823640 +Si 4.82562126 7.61682233 3.41191024 +Si 0.68161603 8.98921970 2.16616790 +Si 2.05327205 10.38627440 3.39480483 +Si 6.22022352 0.67207367 -0.27547409 +Si 7.60741396 2.06031752 0.94439417 +Si 8.99335827 3.43960039 -0.28456974 +Si 10.38152294 4.82799319 0.93292031 +Si 9.00212739 0.69460995 2.18591461 +Si 10.36062449 2.09697372 3.42403564 +Si 6.23089933 3.45265156 2.17988011 +Si 7.61262988 4.84797465 3.40199073 +Si 6.21809022 6.21553562 -0.28191176 +Si 7.60183923 7.60239231 0.94232937 +Si 8.98911446 8.98943170 -0.27624204 +Si 10.37243804 10.38041807 0.94551491 +Si 8.99868170 6.21863642 2.16230360 +Si 10.37322104 7.60899666 3.39431705 +Si 6.22322123 8.98665366 2.18393780 +Si 7.61389377 10.38021799 3.39357520 +Si 0.66878769 0.69327896 4.61919490 +Si 2.04620828 2.09740723 5.83093669 +Si 3.44850034 3.47666073 4.61878795 +Si 4.83471989 4.86559757 5.84316912 +Si 3.45680675 0.70158150 7.01536906 +Si 4.77760339 2.13242175 8.25868952 +Si 0.68259201 3.46663065 7.10487631 +Si 2.03983661 4.89427998 8.32236947 +Si 0.67476774 6.23663325 4.63379134 +Si 2.04691622 7.62979799 5.85962833 +Si 3.43561839 9.00607514 4.62772559 +Si 4.85756591 10.38522631 5.81914375 +Si 3.44531864 6.24678375 7.07220575 +Si 4.80932249 7.64668816 8.29796230 +Si 0.67211726 9.01357921 7.09738187 +Si 2.10183952 10.39234407 8.27824570 +Si 6.23405608 0.70247682 4.60191248 +Si 7.60507231 2.08398408 5.84867617 +Si 8.99800001 3.49427318 4.66027550 +Si 10.38396103 4.87163887 5.89294813 +Si 8.99161491 0.69104200 7.06698022 +Si 10.38080520 2.05926906 8.31911835 +Si 6.22595794 3.48285255 7.06982902 +Si 7.61276379 4.86014264 8.29787208 +Si 6.22977023 6.24064152 4.62207294 +Si 7.60662304 7.61988925 5.86122493 +Si 8.99097547 8.99331256 4.62245200 +Si 10.37511312 10.37894527 5.84544890 +Si 9.00186856 6.26464106 7.10770740 +Si 10.35453923 7.66301762 8.35465731 +Si 6.22063330 9.01111782 7.08292516 +Si 7.58741087 10.41246195 8.30298125 +Si 11.82836602 8.95507716 12.10285852 +Si 6.15580829 8.96734637 12.13024381 +Si 0.70610141 0.66439122 9.51107018 +Si 8.97438255 3.45086954 9.50936289 +Si 8.93628714 9.02271164 9.55944167 +Si 8.99385691 0.62361660 12.09145197 +Si 4.86018123 4.82161010 10.82312699 +Si 4.85264384 7.58364677 13.43751905 +Si 6.20257423 3.43921293 12.08299408 +Si 7.58371693 7.68626553 10.85828815 +Si 4.80529604 10.33811197 10.84736370 +Si 3.45171878 3.52524970 9.53817166 +Si 3.42816133 8.99634019 9.56565606 +Si 0.68379035 6.28932439 9.56650684 +Si 3.48755027 11.73173785 12.11845309 +Si 2.09911951 7.59229100 10.83828967 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-777.8018963651941 pbc="T T T" +Ge 0.70077576 0.69849108 14.70380357 +Ge 2.07151283 2.10341784 16.06514140 +Ge 3.45467219 3.51136940 14.72303831 +Ge 4.86058261 4.87979173 16.08099761 +Ge 3.44409440 0.72350218 17.45055512 +Ge 4.85560681 2.09698046 18.79469869 +Ge 0.69963564 3.52999216 17.39805266 +Ge 2.08962944 4.86661319 18.80312919 +Ge 0.70656370 6.28637625 14.67018635 +Ge 2.07309738 7.63295706 16.05945908 +Ge 3.47153468 9.01549264 14.71915722 +Ge 4.82774941 10.39531709 16.11631868 +Ge 3.46005144 6.25885869 17.43242994 +Ge 4.86823778 7.64198427 18.77527167 +Ge 0.70092538 9.01456341 17.43288241 +Ge 2.07443325 10.40232798 18.80650871 +Ge 6.21771407 0.71205626 14.77809331 +Ge 7.63507002 2.10609056 16.09342612 +Ge 9.02522765 3.49443975 14.73228574 +Ge 10.41447097 4.92675590 16.03289281 +Ge 9.02107953 0.70887417 17.43937975 +Ge 10.41292670 2.12332291 18.76598245 +Ge 6.24220326 3.49076462 17.44223157 +Ge 7.63594390 4.87271173 18.79501612 +Ge 6.25032182 6.27373616 14.72315169 +Ge 7.67612995 7.66103003 16.03857174 +Ge 9.02882411 9.05130790 14.68109831 +Ge 10.39782750 10.39912237 16.07151216 +Ge 9.01899400 6.26332858 17.42676836 +Ge 10.40278624 7.63251532 18.80460786 +Ge 6.27721208 9.01521023 17.41794254 +Ge 7.63416261 10.40565625 18.80409658 +Ge 0.69047274 0.72362511 20.14937099 +Ge 2.08983884 2.08338450 21.52201728 +Ge 3.47162340 3.47334051 20.16194763 +Ge 4.86322692 4.85856989 21.51555405 +Ge 3.47591580 0.69636362 22.88079716 +Ge 4.86717123 2.08060284 24.24322018 +Ge 0.70714532 3.46561145 22.88530877 +Ge 2.09848240 4.84926603 24.24652152 +Ge 0.70317203 6.24449405 20.16922410 +Ge 2.09785228 7.62778030 21.52184743 +Ge 3.47688939 9.01420593 20.15063755 +Ge 4.86041098 10.39419928 21.51898412 +Ge 3.48126576 6.23929046 22.88179067 +Ge 4.86724252 7.61939354 24.25319416 +Ge 0.70822466 9.01548887 22.87536067 +Ge 2.09633970 10.38873914 24.25089757 +Ge 6.23695624 0.70735756 20.15670953 +Ge 7.63334270 2.08602503 21.51446727 +Ge 9.01752292 3.47570894 20.15174484 +Ge 10.40037878 4.85127858 21.52560855 +Ge 9.01380462 0.69972572 22.88076535 +Ge 10.40530107 2.07493862 24.25125930 +Ge 6.24871626 3.47123325 22.87527803 +Ge 7.63282038 4.85065722 24.24941560 +Ge 6.23872401 6.25154257 20.15032508 +Ge 7.62812996 7.62408251 21.52055559 +Ge 9.01432155 9.01414484 20.16469484 +Ge 10.40120598 10.40444024 21.51631678 +Ge 9.01350748 6.23777343 22.88031031 +Ge 10.40598641 7.62223382 24.24046734 +Ge 6.24493577 9.00880517 22.88142012 +Ge 7.63371065 10.38979021 24.24848417 +Ge 2.12440390 7.65332923 10.72998662 +Ge 7.57049846 10.40131352 13.37689678 +Ge 0.70859514 3.46408256 12.02326388 +Ge 4.81892056 4.85971796 10.76121930 +Ge 10.41893001 7.68179485 13.34509898 +Ge 2.10427521 4.91033200 13.33344616 +Ge 9.05803145 6.29278178 11.98752429 +Ge 6.31077542 3.53103913 12.06643113 +Ge 10.31152762 10.38953494 10.80503931 +Ge 4.86792998 7.64786565 13.33952695 +Ge 3.41209406 3.37353923 9.50440507 +Ge 7.70031028 4.94075456 13.38426528 +Ge 2.09681240 10.39579534 13.33311508 +Ge 3.54338703 0.72747323 12.03035200 +Ge 10.35667504 2.06638061 13.35571047 +Ge 4.90042708 2.14812966 13.40503957 +Si 0.70930410 0.68831016 -0.32064215 +Si 2.10091660 2.07357937 0.89846123 +Si 3.48278702 3.46278577 -0.32695885 +Si 4.86722919 4.84220653 0.90718691 +Si 3.48492300 0.69096539 2.13835588 +Si 4.87650416 2.06430962 3.37431382 +Si 0.71437927 3.46061290 2.12790810 +Si 2.09645568 4.83728739 3.36890538 +Si 0.71010407 6.23455960 -0.33237385 +Si 2.09713276 7.61108652 0.90105999 +Si 3.47970573 9.00226854 -0.32178806 +Si 4.86812249 10.38423478 0.90422818 +Si 3.48011886 6.22678151 2.14096193 +Si 4.87599305 7.60399701 3.36518506 +Si 0.70737932 8.98453583 2.14202887 +Si 2.09488004 10.37915343 3.35360210 +Si 6.24715294 0.69301010 -0.32593079 +Si 7.63418700 2.07626004 0.89945969 +Si 9.01766550 3.46143871 -0.32838217 +Si 10.40790949 4.84484195 0.89259326 +Si 9.02188705 0.68780352 2.12780031 +Si 10.41508552 2.06640963 3.35180321 +Si 6.25298167 3.45657119 2.14319598 +Si 7.64929833 4.83433003 3.36505938 +Si 6.25027655 6.23240899 -0.31813440 +Si 7.64063198 7.61483033 0.90686576 +Si 9.01859243 8.99999843 -0.32849850 +Si 10.40792126 10.37501945 0.90312133 +Si 9.02819865 6.22542390 2.13730846 +Si 10.42733972 7.58236484 3.38303802 +Si 6.25384491 8.99951679 2.14078611 +Si 7.64501473 10.38183664 3.36551273 +Si 0.70941115 0.67743110 4.58565199 +Si 2.08231373 2.06401938 5.82665695 +Si 3.47455692 3.44070534 4.59186356 +Si 4.87100749 4.82109785 5.81132645 +Si 3.44833557 0.66483960 7.06093037 +Si 4.88446004 2.03584733 8.24474822 +Si 0.68740640 3.39091708 7.09506794 +Si 2.07081128 4.82692206 8.23683671 +Si 0.70446613 6.18371131 4.63301142 +Si 2.09279669 7.60562870 5.81667522 +Si 3.47131402 8.98236406 4.57259739 +Si 4.83279748 10.38710070 5.80177356 +Si 3.47879015 6.20745723 7.03179487 +Si 4.92014083 7.58108168 8.21032157 +Si 0.72543686 9.00646160 7.05145004 +Si 2.10259129 10.36141992 8.30911852 +Si 6.26204880 0.68069042 4.60712319 +Si 7.66624424 2.05631514 5.82950736 +Si 9.03226927 3.44317711 4.58668295 +Si 10.41346041 4.78247352 5.86134080 +Si 9.05523551 0.69289611 7.07670068 +Si 10.42957185 2.02343657 8.34631187 +Si 6.26935809 3.44789415 7.04203403 +Si 7.67948656 4.80809890 8.27839260 +Si 6.25700083 6.21115067 4.58748937 +Si 7.66147633 7.59018190 5.79442070 +Si 9.03741784 8.98928877 4.57787482 +Si 10.40536758 10.37841668 5.82301056 +Si 9.03828819 6.21288096 7.03894472 +Si 10.40707812 7.61765182 8.27062242 +Si 6.26029571 8.99837139 6.96914784 +Si 7.61745892 10.38443140 8.22979823 +Si 10.40841253 4.85532670 10.73625636 +Si 4.90011419 10.37466078 10.74683957 +Si 0.73925527 0.65221647 9.51960092 +Si 0.71880140 9.06074820 11.98943749 +Si 6.26900257 0.68995948 9.51589255 +Si 8.92423760 0.72447730 12.06883255 +Si 6.24930128 9.01201929 12.02843290 +Si 3.57438323 9.01216083 9.43537621 +Si 7.62123310 2.10246494 10.76081549 +Si 7.57554797 7.61534093 10.75199653 +Si 0.71344471 6.21506964 9.48757943 +Si 3.48472900 6.27590460 12.04474796 +Si 2.05330236 2.01158394 10.79179114 +Si 8.95887227 8.97177851 9.48011145 +Si 6.26675864 6.19303574 9.48031486 +Si 9.05462748 3.42815204 9.52903369 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-764.0854269777449 pbc="T T T" +Ge 0.60852495 0.60032891 14.20062755 +Ge 1.21410427 2.60120532 15.56139329 +Ge 3.69013779 3.58929269 15.51369851 +Ge 4.99696934 5.84780682 15.08811722 +Ge 2.73037759 1.15887821 17.06389655 +Ge 5.03558682 1.91262252 17.97636678 +Ge -0.06314347 3.76250950 17.31786324 +Ge 2.05775105 4.63689019 18.23176574 +Ge 0.82508869 6.61381800 14.75315864 +Ge 2.09851397 8.37050274 15.93833895 +Ge 3.59635649 9.03184105 14.05200458 +Ge 4.24457313 10.92678557 15.60548070 +Ge 3.23020425 6.38731908 16.93496395 +Ge 4.66493758 7.67722771 18.44793656 +Ge 0.49286062 9.17881803 17.63625154 +Ge 2.10736185 10.62168336 18.77849667 +Ge 6.08680682 1.51835557 15.30151840 +Ge 7.60994158 3.34352647 16.34437551 +Ge 8.83655225 1.90787071 14.47243505 +Ge 10.09245839 5.16025463 15.54838421 +Ge 8.43999730 0.84109879 17.01270924 +Ge 10.12750005 1.83376745 18.54626109 +Ge 5.42927234 4.39585944 17.45375519 +Ge 7.63663984 5.17164201 18.39021712 +Ge 7.19401937 4.97043342 14.31532239 +Ge 6.90760441 7.99605022 15.39607577 +Ge 8.96089673 9.27657681 14.74595622 +Ge 10.45373313 10.69089781 16.10397013 +Ge 8.59789406 6.75065776 16.68601734 +Ge 10.20639418 7.33055353 18.48867561 +Ge 5.65059690 9.36690789 16.98542934 +Ge 7.47577593 10.14460613 18.43759945 +Ge 0.59850016 0.86731436 20.16609839 +Ge 2.21868080 2.26553529 21.32201357 +Ge 3.60514090 3.26594368 19.58418053 +Ge 4.73760409 4.85441179 21.08950215 +Ge 3.47159508 0.75818191 22.76175151 +Ge 4.89674321 2.13035634 24.17424482 +Ge 0.71391125 3.50811976 22.77141060 +Ge 2.12768536 4.87493728 24.19347040 +Ge 0.80516167 6.07121748 19.78576640 +Ge 1.97623300 7.58755186 21.29477443 +Ge 3.46552443 9.06316786 20.04670502 +Ge 4.92565797 10.51372166 21.33683661 +Ge 3.46241728 6.21328929 22.65970006 +Ge 4.82481188 7.57822198 24.16189715 +Ge 0.69589108 9.00709613 22.79605720 +Ge 2.12141922 10.40724460 24.19440361 +Ge 6.23762984 0.75014780 19.76257701 +Ge 7.50913687 2.18125164 21.26717323 +Ge 8.85489014 3.55021604 19.78812299 +Ge 10.40779977 4.76339139 21.22630296 +Ge 8.90276969 0.78478670 22.71213178 +Ge 10.39285184 2.06110943 24.15543340 +Ge 6.12663126 3.61261414 22.67182618 +Ge 7.63043071 4.82659376 24.15061001 +Ge 6.18234311 6.43695659 19.91370079 +Ge 7.63050336 7.63712260 21.44714523 +Ge 9.00606255 8.94721383 19.92075977 +Ge 10.31732398 10.36975478 21.40431743 +Ge 9.08440935 6.16518986 22.72052433 +Ge 10.38813503 7.58767872 24.20203926 +Ge 6.19660734 9.05009701 22.80084546 +Ge 7.63969732 10.41247914 24.19939251 +Ge 5.24783563 1.93686042 12.83664036 +Ge 0.57087508 0.41778034 9.87717248 +Ge 3.56636768 0.40610480 11.24818626 +Ge 9.16699535 3.39765414 9.77583516 +Ge 6.86737120 3.65209255 12.18317788 +Ge 8.67531377 6.43599304 12.64698651 +Ge 9.05437979 8.90927373 9.82859637 +Ge 3.61959159 3.41418332 9.95947308 +Ge 6.48424130 0.63477893 9.82959255 +Ge 5.83679200 7.92187315 13.07834061 +Ge 5.89236290 10.60451143 13.13496232 +Ge 3.66689559 8.90310241 9.93577284 +Ge 1.62806486 2.38183798 11.04822594 +Ge 0.91330702 6.22235451 9.95431525 +Ge 2.89824865 2.32364788 13.32626752 +Ge 3.83898689 6.32390350 12.59794861 +Si 0.70726733 0.69576337 -0.33485624 +Si 2.11012835 2.06901249 0.93769515 +Si 3.49568516 3.47234658 -0.31761599 +Si 4.89932102 4.84324966 0.95181328 +Si 3.50224495 0.67767474 2.20024028 +Si 4.90214783 2.04551038 3.47203504 +Si 0.73061684 3.44866010 2.21061117 +Si 2.13287335 4.81854699 3.47818835 +Si 0.72591620 6.23057518 -0.31541327 +Si 2.11480280 7.61026687 0.95620489 +Si 3.48956907 8.99204376 -0.32767562 +Si 4.89239298 10.37115776 0.93676856 +Si 3.50804654 6.22323728 2.21986463 +Si 4.90674668 7.59161975 3.49300039 +Si 0.72956273 8.99261535 2.21354237 +Si 2.13429366 10.36135572 3.47562727 +Si 6.25020700 0.71911325 -0.32470318 +Si 7.66494140 2.06847002 0.95178661 +Si 9.02688754 3.45416434 -0.34609876 +Si 10.42067251 4.82608504 0.93551595 +Si 9.04497853 0.67950010 2.22572489 +Si 10.44650144 2.05299820 3.49184583 +Si 6.28076736 3.45071573 2.21623629 +Si 7.68181593 4.82722242 3.48188063 +Si 6.25942386 6.22400505 -0.35472491 +Si 7.64613738 7.59902435 0.92972148 +Si 9.02183091 9.00789291 -0.32666712 +Si 10.42006045 10.37906807 0.94561985 +Si 9.04257282 6.21792628 2.19612341 +Si 10.44326686 7.57917177 3.47234381 +Si 6.27397438 8.98175698 2.21141909 +Si 7.67148230 10.34955794 3.48565358 +Si 0.75777449 0.65514457 4.75286192 +Si 2.16867208 2.00920351 6.02767386 +Si 3.51570196 3.41817990 4.73898071 +Si 4.92284958 4.78324277 5.99424351 +Si 3.54272005 0.64478854 7.33827286 +Si 4.98161326 2.00526195 8.58368423 +Si 0.82733064 3.41136845 7.29989021 +Si 2.21872062 4.77328723 8.58698832 +Si 0.75048233 6.20014959 4.74846918 +Si 2.14678624 7.56195027 6.02057680 +Si 3.50597673 8.96909964 4.75089379 +Si 4.89413561 10.35000281 6.02024009 +Si 3.52252129 6.14621614 7.25158274 +Si 4.93350975 7.49875983 8.47458239 +Si 0.81528159 8.94530962 7.31292792 +Si 2.21058794 10.28861936 8.61239277 +Si 6.27746129 0.65480351 4.74479903 +Si 7.68420366 2.04273534 5.97981908 +Si 9.07892513 3.45660407 4.75528429 +Si 10.49904098 4.79400107 6.04181582 +Si 9.10687738 0.64597173 7.17676315 +Si 10.51701529 1.96310463 8.45435554 +Si 6.30639604 3.40782743 7.26997123 +Si 7.72705027 4.78978247 8.49549191 +Si 6.30316516 6.20223255 4.75844642 +Si 7.72974357 7.54943610 6.03096463 +Si 9.06430498 8.95386933 4.74552842 +Si 10.49603145 10.29427354 6.00824259 +Si 9.15371666 6.20207782 7.31330182 +Si 10.57899369 7.55045142 8.60602322 +Si 6.29007981 8.92721073 7.21932657 +Si 7.75350846 10.30183597 8.39403650 +Si 8.30129027 10.99229438 13.13937995 +Si 9.69839078 3.97021224 13.45975986 +Si 9.73314434 10.73113367 11.27470500 +Si 0.64414357 4.19549592 12.28908277 +Si 10.49735970 1.81849217 12.39388683 +Si 5.05408650 4.87101936 11.14926133 +Si 10.39948133 7.89434022 13.44073355 +Si 8.18803055 1.73132183 11.24760883 +Si 2.29917079 4.90145722 13.83219121 +Si 0.38197091 9.13251459 11.81507838 +Si 2.20650288 7.67041938 11.36318960 +Si 2.07865809 10.39377702 12.80974870 +Si 10.06832705 5.26019417 11.01247046 +Si 5.75667986 9.62758701 10.89850515 +Si 7.33801772 7.75784355 11.05364735 +Si 6.32950258 6.15149810 9.71812244 +160 +Lattice="11.079999923706055 0.0 0.0 0.0 11.079999923706055 0.0 0.0 0.0 25.867603302001953" Properties=species:S:1:pos:R:3 energy=-762.5799983936603 pbc="T T T" +Ge 0.30781197 1.30780566 14.25383818 +Ge 1.55241613 2.43354806 16.09893092 +Ge 3.51723356 2.52403593 14.28062073 +Ge 4.79824500 3.89327386 16.12030152 +Ge 3.03201896 0.44675072 16.68955455 +Ge 4.31820573 1.62490799 18.58983026 +Ge -0.85564843 3.44659211 16.68969036 +Ge 1.52743181 4.37663795 18.20653395 +Ge 1.57992438 5.10267763 15.58104433 +Ge 3.29928500 7.58193445 15.79984768 +Ge 4.92126063 9.45122328 14.27501186 +Ge 5.46328607 11.58558145 15.88615516 +Ge 3.66700387 5.70425240 17.52009542 +Ge 4.98758002 7.58633745 18.47980405 +Ge 0.95481793 8.24379694 16.59222915 +Ge 1.81119348 9.98299296 18.18418018 +Ge 6.19598503 1.18277677 13.56404526 +Ge 8.03784355 1.32784612 16.25782979 +Ge 8.70321701 3.10649514 14.63875199 +Ge 10.48783391 5.49719729 14.41433449 +Ge 9.73060417 0.24748845 17.75330415 +Ge 10.78109835 2.24743169 18.90172590 +Ge 6.41948960 2.73057931 17.62154141 +Ge 7.78302890 4.62286980 18.37899809 +Ge 5.48697543 5.83128186 14.69057719 +Ge 7.18433271 7.29756697 15.67817662 +Ge 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0.99165287 0.92222207 10.02180148 +Ge 0.30549240 9.30511322 11.82321072 +Si 0.84268408 0.75489616 -0.37723349 +Si 2.23430020 2.12722982 0.91812623 +Si 3.60540371 3.54648704 -0.34465389 +Si 5.01248518 4.91152935 0.93006351 +Si 3.62425922 0.74485955 2.20505125 +Si 5.01640401 2.12022381 3.49603384 +Si 0.85881216 3.51763287 2.20247743 +Si 2.24113098 4.89902529 3.49382774 +Si 0.86756025 6.29423601 -0.33831823 +Si 2.25963806 7.67959904 0.93263385 +Si 3.61874187 9.06954856 -0.37215975 +Si 5.01143126 10.44739882 0.92015170 +Si 3.62594422 6.28154835 2.21075316 +Si 5.00921069 7.66082301 3.49284106 +Si 0.86560165 9.05333131 2.20497556 +Si 2.26646556 10.41625799 3.49724248 +Si 6.40281181 0.75530363 -0.35499729 +Si 7.78598834 2.13009479 0.93580515 +Si 9.16142285 3.50796322 -0.35936596 +Si 10.55159281 4.89639417 0.92071583 +Si 9.16783504 0.74330655 2.21302828 +Si 10.55920489 2.12778787 3.48413786 +Si 6.38908035 3.51225008 2.20432713 +Si 7.77336894 4.90346053 3.47707886 +Si 6.36823141 6.30525230 -0.37253952 +Si 7.76806668 7.67563051 0.91787195 +Si 9.16190441 9.07941158 -0.33639032 +Si 10.56348146 10.45408511 0.93527340 +Si 9.16165020 6.28748901 2.18978927 +Si 10.55961823 7.66062202 3.47741657 +Si 6.38694641 9.05470669 2.20827851 +Si 7.78626153 10.42833290 3.48846424 +Si 0.87882493 0.74023939 4.75423692 +Si 2.25281348 2.12623678 6.04849917 +Si 3.62524597 3.50990184 4.76796144 +Si 4.97718318 4.89074868 6.08287911 +Si 3.67324607 0.77370234 7.34795401 +Si 5.14808309 2.08772074 8.61103416 +Si 0.80450866 3.50845675 7.26164919 +Si 2.05624101 4.88198874 8.65695318 +Si 0.87075901 6.29320124 4.77600881 +Si 2.27300718 7.63087737 6.10889822 +Si 3.63803328 9.02564945 4.80220509 +Si 5.02510019 10.42233825 6.07373198 +Si 3.60170061 6.21920139 7.44082560 +Si 5.01115106 7.66627033 8.64579931 +Si 0.94531019 9.10806469 7.34447413 +Si 2.29664925 10.51621315 8.64432143 +Si 6.39971374 0.72144174 4.77160733 +Si 7.79445686 2.11947079 6.02839878 +Si 9.16448274 3.51985030 4.75162585 +Si 10.52620656 4.92997573 6.02758774 +Si 9.20131040 0.73583964 7.28787977 +Si 10.55219908 2.12119688 8.57694262 +Si 6.42449109 3.52359747 7.30580798 +Si 7.76863379 4.96674088 8.52082220 +Si 6.37233444 6.26306507 4.78079043 +Si 7.76696994 7.67257950 6.02837485 +Si 9.18190397 9.04484607 4.76361458 +Si 10.59862552 10.42252217 6.03414245 +Si 9.18813355 6.36146215 7.31368709 +Si 10.60815112 7.75848242 8.56877791 +Si 6.41636919 9.02356115 7.35006482 +Si 7.91986927 10.35628764 8.55120872 +Si 2.17932282 7.06033636 13.61981303 +Si 3.69616001 9.13104294 9.87554718 +Si 9.90093371 2.35509917 12.66659864 +Si 10.21900392 5.52478088 11.28101549 +Si 4.40461944 2.92968175 10.66036213 +Si 7.81118219 10.41609742 13.33079939 +Si 6.60787438 0.70908004 9.76438548 +Si 9.47848801 9.29739618 9.95195172 +Si 4.11792161 1.18387740 12.22029421 +Si 0.82372536 6.41020299 9.92218180 +Si 6.35546653 4.16924398 11.70898478 +Si 2.13803409 3.10376086 10.21246772 +Si 4.61441017 7.24015916 12.91047974 +Si 8.49957743 7.93836927 13.57591217 +Si 5.14101138 -0.57596300 11.03696869 +Si 6.36965296 3.62717127 14.03976943 From 4167924a049a0e947ea91d48c0018247dae0f00b Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Thu, 6 Mar 2025 07:21:42 +0000 Subject: [PATCH 04/34] Update documentation --- docs/requirements.txt | 1 + docs/source/conf.py | 3 + docs/source/references.bib | 13 ++ docs/source/tutorials/generating_tutorial.rst | 95 +++++++++++++ docs/source/tutorials/host_tutorial.rst | 63 +++++++++ docs/source/tutorials/index.rst | 16 ++- docs/source/tutorials/parameters_tutorial.rst | 131 ++++++++++++++++++ docs/source/tutorials/quick_guide.rst | 94 +++++++++++++ 8 files changed, 415 insertions(+), 1 deletion(-) create mode 100644 docs/source/references.bib create mode 100644 docs/source/tutorials/generating_tutorial.rst create mode 100644 docs/source/tutorials/host_tutorial.rst create mode 100644 docs/source/tutorials/parameters_tutorial.rst create mode 100644 docs/source/tutorials/quick_guide.rst diff --git a/docs/requirements.txt b/docs/requirements.txt index efc35123..e4e264f3 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,3 +1,4 @@ sphinx==7.1.2 sphinx-rtd-theme==1.3.0rc1 +sphinxcontrib-bibtex==2.2.0 f90wrap==0.2.16 diff --git a/docs/source/conf.py b/docs/source/conf.py index 0b2553fd..6eef9f79 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,6 +27,7 @@ 'sphinx.ext.autodoc', 'sphinx.ext.autosummary', 'sphinx.ext.intersphinx', + 'sphinxcontrib.bibtex', 'sphinx.ext.napoleon', 'sphinx.ext.viewcode', 'sphinx_rtd_theme', @@ -79,3 +80,5 @@ } autoclass_content="both" + +bibtex_bibfiles = ['references.bib'] diff --git a/docs/source/references.bib b/docs/source/references.bib new file mode 100644 index 00000000..932d36e4 --- /dev/null +++ b/docs/source/references.bib @@ -0,0 +1,13 @@ +@article{Christiansen2022AtomisticGlobalOptimization, + title = {Atomistic global optimization {X}: {A Python} package for optimization of atomistic structures}, + volume = {157}, + ISSN = {1089-7690}, + url = {http://dx.doi.org/10.1063/5.0094165}, + DOI = {10.1063/5.0094165}, + number = {5}, + journal = {The Journal of Chemical Physics}, + publisher = {AIP Publishing}, + author = {Christiansen, Mads-Peter V. and Rønne, Nikolaj and Hammer, Bjørk}, + year = {2022}, + month = aug +} diff --git a/docs/source/tutorials/generating_tutorial.rst b/docs/source/tutorials/generating_tutorial.rst new file mode 100644 index 00000000..9db65d2d --- /dev/null +++ b/docs/source/tutorials/generating_tutorial.rst @@ -0,0 +1,95 @@ +.. generating_tutorial: + + +===================== +Generating structures +===================== + + +This tutorial will arguments associated with the generating procedure of a RAFFLE generator. + +The generating procedure is the process of adding atoms to the host structure to generate new structures. + +.. note:: + The host structure must be set before generating structures. See :doc:`Host tutorial ` for more information. + + +Input arguments +--------------- + +The generating procedure has several arguments that can be set to control the generation of structures. + +The arguments are as follows: + +- ``num_structures``: The number of structures to generate. +- ``stoichiometry``: A dictionary of the stoichiometry of atoms to add. +- ``method_ratio``: A dictionary of the ratio of each method to use. +- ``settings_out_file``: The file to write the settings to. +- ``calc``: The calculator to attach to the generated structures. +- ``seed``: The seed for the random number generator. +- ``verbose``: The verbosity level of the generator. + + +Example +------- + +The following example demonstrates how to generate structures using the RAFFLE generator. + +.. code-block:: python + + from raffle import Generator + from mace.calculators import mace_mp + + # Set the host structure + generator = Generator() + generator.set_host('host.xyz') + + # Set the generating arguments + generator.set_generating(num_structures=10, + stoichiometry={'Al': 1, 'O': 2}, + method_ratio={ + 'min': 5.0, + 'walk': 3.0, + 'grow': 2.0 + 'void': 1.0 + 'rand': 0.1 + }, + settings_out_file='settings.json', + calc=mace_mp(), + seed=42, + verbose=1) + + # Generate the structures + generator.generate() + +The above example generates 10 structures with a stoichiometry of 1 Al and 2 O atoms. +The five methods are used with the specified ratios, with the values being renormalised to sum to 1 after the input. + +The settings are written to the file ``settings.json`` for future reference to improve reproducibility. +By default, if no file is specified, the settings are not written to a file. + +The calculator is attached to the generated structures to calculate the energies of the structures. +The seed is set to 42 to ensure reproducibility of the random number generator. + +The verbosity level is set to 2 to provide detailed information about the generation process. +Default verbosity is 0, which provides no output. + + +Retrieving the generated structures +----------------------------------- + +The generated structures are returned as a list of ASE Atoms objects. + +.. code-block:: python + + structures, status = generator.generate() + +The ``structures`` variable contains the list of generated structures for that iteration +The ``status`` variable contains the status of the generation process, which can be used to check for errors. +A successful generation will return a status of 0, while an error will return a non-zero status. + +Optionally, all structures generated thus far using the generator can be retrieved using the following command: + +.. code-block:: python + + all_structures = generator.get_structures() diff --git a/docs/source/tutorials/host_tutorial.rst b/docs/source/tutorials/host_tutorial.rst new file mode 100644 index 00000000..5af16ac9 --- /dev/null +++ b/docs/source/tutorials/host_tutorial.rst @@ -0,0 +1,63 @@ +.. host: + +============= +Host Tutorial +============= + +This tutorial will detail how to set the host structure for RAFFLE and the optional bounding box. + +The host structure is the base structure that will be added to in order to generate the structures. +The bounding box is an optional parameter that can be used to limit the space in which atoms can be placed. + + +It is recommended to set the host after changing parameters such as the Gaussian parameters and cutoffs (see :doc:`Parameters tutorial `). +However, this is not strictly necessary, as the host can be set at any time. +It is recommended that the host be provided with a calculator, as this will enable calculation of the host structure prior to atom placement. + + +Follow the parameter tutorial to see how to initialise the generator. + +.. code-block:: python + + # Initialise RAFFLE generator + from raffle.generator import raffle_generator + + generator = raffle_generator() + +We shall also initialise the calculator. + +.. code-block:: python + + # Set the calculator + from mace.calculators import mace_mp + calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + + +Setting the host structure +-------------------------- + +Now we shall initialise an atoms object and set it as the host structure. + +.. code-block:: python + + # Set the host structure + host = Atoms(...) + host.calc = calc + generator.set_host(host) + + +Defining the bounding box +-------------------------- + +An optional bounding box can restrict atom placement to a specified region. +The limits are expressed in fractional coordinates relative to the lattice vectors :math:`(\vec{a}, \vec{b}, \vec{c})`. + +.. code-block:: python + + # Set the fractional limits of atom position placement + a_min = 0.0; b_max = 0.0; c_min = 0.3 + a_max = 1.0; b_max = 1.0; c_max = 0.8 + generator.set_bounds( [ + [a_min, b_min, c_max], + [a_max, b_max, c_max] + ] ) diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst index 6f458851..93a44529 100644 --- a/docs/source/tutorials/index.rst +++ b/docs/source/tutorials/index.rst @@ -13,10 +13,24 @@ Whilst RAFFLE is a random sturcture search package designed primarlily for inter .. toctree:: :maxdepth: 2 - :caption: Tutorials: + :caption: Setup and parameters: databases_tutorial + parameters_tutorial + host_tutorial + generating_tutorial + quick_guide + +.. toctree:: + :maxdepth: 2 + :caption: Static structure prediction: + diamond_tutorial graphite_tutorial + +.. toctree:: + :maxdepth: 2 + :caption: Iterative structure learning: + aluminium_tutorial Si-Ge_tutorial diff --git a/docs/source/tutorials/parameters_tutorial.rst b/docs/source/tutorials/parameters_tutorial.rst new file mode 100644 index 00000000..b3a4f5cb --- /dev/null +++ b/docs/source/tutorials/parameters_tutorial.rst @@ -0,0 +1,131 @@ +.. parameters: + +=================== +Parameters Tutorial +=================== + +This tutorial will detail how to change RAFFLE parameters. +These parameters are mainly used in building the RAFFLE descriptors for a database. +For a guide on how to build a database, see the :doc:`Databases tutorial `. + + + + + +Initialisation +-------------- +RAFFLE is initialised by importing the generator object. +This object is the main interface for the user to interact with the RAFFLE package. + +.. code-block:: python + + # Initialise RAFFLE generator + from raffle.generator import raffle_generator + + generator = raffle_generator() + + +It is recommended to use the Atomic Simulation Environment (ASE)~\cite{ase-paper} for handling structure data. +Whilst RAFFLE can handle its own atomic structure object, ASE is more widely used and has a more extensive feature set. + + +Energy references +----------------- + +Energy references do not have built-in default values, as they depend on specific calculation conditions (e.g. calculator choice, DFT functional choice, pseudopotential selection). +To avoid misleading or inaccurate results, users must define reference energies explicitly: + +.. code-block:: python + + # Set reference energies + generator.distributions.set_element_energies( { + 'Si': -5.31218, # energy per atom of Si bulk + 'Ge': -4.44257 # energy per atom fo Ge bulk + } ) + + +These reference energies are used to calculate the formation energies of the structures generated by RAFFLE. +These are ignored if using the convex hull energies instead, but still need to be set to a value (e.g. 0.0) to avoid errors. +The formation energy is calculated as: + +.. math:: + E_f = \frac{ E_{\text{structure}} - \sum_i n_i E_i }{ \sum_i n_i } + + +where :math:`E_{\text{structure}}` is the energy of the structure, :math:`n_i` is the number of atoms of element :math:`i` in the structure, and :math:`E_i` is the reference energy of element :math:`i`. + + +Gaussian parameters and cutoffs +------------------------------- + +The distribution functions are built using Gaussian functions. +They are used to determine the probability of placing an atom at a given position. +The distribution functions are scaled by the relative energies of the systems (i.e. formation energy) and combined to form a generalised descriptor. +The user can set the energy scaling, Gaussian smearing, width, and cutoff tolerances. + +.. code-block:: python + + # Set Gaussian parameters + generator.distributions.set_kBT(0.2) + generator.distributions.set_sigma( + [0.1, 0.2, 0.3] + ) + generator.distributions.set_width( + [0.1, 0.2, 0.3] + ) + generator.distributions.cutoff_min( + [0.0, 0.0, 0.0] + ) + generator.distributions.cutoff_max( + [6.0, 3.14159, 3.14159] + ) + generator.distributions.set_radius_distance_tol( + [1.5, 2.5, 3.0, 6.0] + ) + + +The Gaussian width is the standard deviation of the Gaussian function. +The cutoffs are the minimum and maximum values of the Gaussian function. +The radius distance tolerance is a multiple of the element-pair covalent radius, similar to that used in AGOX :footcite:t:`Christiansen2022AtomisticGlobalOptimization`. + +The default value for the element-pair covalent radius is the average of the covalent radii of the two elements. +This can be customised by the user: + +.. code-block:: python + + # Set reference element-pair covalent radii + generator.distributions.set_bond_radii( { + ('Si', 'Ge'): 1.165 # average bond length + } ) + + +Grid settings +------------- + +The grid settings are used to define the grid on which the generator operates. +This grid is used for the placement of atoms in the host structure, specifically, the void and min methods. +The grid spacing is the distance between grid points. +The grid offset is the displacement of grid points from the spatial origin (0,0,0). + +.. code-block:: python + + # Define grid for placement methods + generator.set_grid( + grid_spacing=0.1, + grid_offset=[0.0, 0.0, 0.0] + ) + + +Alternatively, the user can define the number of grid points along the three axes: + +.. code-block:: python + + # Define grid for placement methods + generator.set_grid( + grid=[1, 2, 3], + grid_offset=[0.1, 0.1, 0.1] + ) + + + +.. footbibliography:: diff --git a/docs/source/tutorials/quick_guide.rst b/docs/source/tutorials/quick_guide.rst new file mode 100644 index 00000000..fe528f38 --- /dev/null +++ b/docs/source/tutorials/quick_guide.rst @@ -0,0 +1,94 @@ +.. quick_guide: + +=========== +Quick Guide +=========== + + +The quick guide is designed to give a brief overview of the steps required to run a RAFFLE calculation. +It is assumed that the user has already installed RAFFLE and has a basic understanding of the command line. +For a more detailed explanation of the parameters and options available, please see the :doc:`Main tutorial page ` for individual tutorials detailing each step. + + +RAFFLE is a random structure search package designed primarily for interfaces. +The tutorials will use bulk systems to demonstrate its functionality, but it is recommended to use packages such as `AIRSS `_ for bulk random structure search. + + +Single iteration +---------------- + +Here is a script to run a single iteration of the RAFFLE generator for structure search. + +.. code-block:: python + + # Single iteration of RAFFLE structure search + from ase.io import read, write + from raffle.generator import raffle_generator + + generator = raffle_generator() + + host = read("host.xyz") + generator.set_host(host) + generator.set_grid(grid_spacing=0.1) + generator.set_bounds([[0, 0, 0.5], [1, 1, 0.75]]) + generator.distributions.set_element_energies( + { 'C': -9.063733 } + ) + + database = read("database.xyz", index=":") + generator.distributions.create(database) + + structures, status = generator.generate( + num_structures = 1, + stoichiometry = { 'C': 2 }, + ) + + write("output.xyz", structures) + +This script will generate a single structure with a stoichiometry of two carbon atoms. +The host structure is read from a file, and the grid spacing and bounds are set. +The element energies are set to the energy of carbon, and the database is read from a file. +The generator is then run, and the structures are written to an output file. + + +Iterative structure search +-------------------------- + +Here is an example of how to run an iterative structure search with RAFFLE. + +.. code-block:: python + + # Iterative RAFFLE structure search + from ase.io import read, write + from ase.optimize import FIRE + from raffle.generator import raffle_generator + from mace.calculators import mace_mp + + generator = raffle_generator() + mace = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + + host = read("host.xyz") + generator.set_host(host) + generator.set_grid(grid_spacing=0.1) + generator.set_bounds([[0, 0, 0.5], [1, 1, 0.75]]) + generator.distributions.set_element_energies( + { 'C': -9.063733 } + ) + + database = read("database.xyz", index=":") + generator.distributions.create(database) + + num_structures_old = 0 + for i in range(10): + generator.generate( + num_structures = 2, + stoichiometry = { 'C': 2 } + calc = calc + ) + structures, status = generator.get_structures() + for structure in structures: + optimiser = FIRE(structure) + optimiser.run(fmax=0.05) + + generator.update(structures) + num_structures_old = len(structures) From 65760163f8b2a2f2efd6ce690edebe5f40f0a7cb Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Thu, 6 Mar 2025 08:01:17 +0000 Subject: [PATCH 05/34] Update version --- docs/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/requirements.txt b/docs/requirements.txt index e4e264f3..bedfc39f 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,4 +1,4 @@ sphinx==7.1.2 sphinx-rtd-theme==1.3.0rc1 -sphinxcontrib-bibtex==2.2.0 +sphinxcontrib-bibtex==2.6.0 f90wrap==0.2.16 From fbeb075b3cb40ebc5d5600b268d7cf96530ebf53 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Thu, 6 Mar 2025 09:09:38 +0000 Subject: [PATCH 06/34] Update version numbers --- docs/requirements.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/requirements.txt b/docs/requirements.txt index bedfc39f..c7b727ff 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,4 +1,4 @@ -sphinx==7.1.2 -sphinx-rtd-theme==1.3.0rc1 -sphinxcontrib-bibtex==2.6.0 +sphinx==8.1.3 +sphinx-rtd-theme==3.0.2 +sphinxcontrib-bibtex==2.6.3 f90wrap==0.2.16 From 590d9f03b36a48da2755b7532315c70215bf4b94 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Thu, 6 Mar 2025 09:15:52 +0000 Subject: [PATCH 07/34] Fix headers --- docs/source/tutorials/databases_tutorial.rst | 6 +++--- docs/source/tutorials/generating_tutorial.rst | 4 ++-- docs/source/tutorials/host_tutorial.rst | 10 +++++----- docs/source/tutorials/parameters_tutorial.rst | 6 +++--- docs/source/tutorials/quick_guide.rst | 2 +- 5 files changed, 14 insertions(+), 14 deletions(-) diff --git a/docs/source/tutorials/databases_tutorial.rst b/docs/source/tutorials/databases_tutorial.rst index 05fc496a..d62bea1c 100644 --- a/docs/source/tutorials/databases_tutorial.rst +++ b/docs/source/tutorials/databases_tutorial.rst @@ -1,8 +1,8 @@ .. databases: -================== -Databases Tutorial -================== +=================== +Building a database +=================== This tutorial will guide you through the process of obtaining a database of structures from the Materials Project database. The process will use a database of carbon, magnesium, and oxygen structures as an example. diff --git a/docs/source/tutorials/generating_tutorial.rst b/docs/source/tutorials/generating_tutorial.rst index 9db65d2d..579e2497 100644 --- a/docs/source/tutorials/generating_tutorial.rst +++ b/docs/source/tutorials/generating_tutorial.rst @@ -75,8 +75,8 @@ The verbosity level is set to 2 to provide detailed information about the genera Default verbosity is 0, which provides no output. -Retrieving the generated structures ------------------------------------ +Retrieving generated structures +------------------------------- The generated structures are returned as a list of ASE Atoms objects. diff --git a/docs/source/tutorials/host_tutorial.rst b/docs/source/tutorials/host_tutorial.rst index 5af16ac9..ae45076d 100644 --- a/docs/source/tutorials/host_tutorial.rst +++ b/docs/source/tutorials/host_tutorial.rst @@ -1,8 +1,8 @@ .. host: -============= -Host Tutorial -============= +====================== +Setting host structure +====================== This tutorial will detail how to set the host structure for RAFFLE and the optional bounding box. @@ -33,8 +33,8 @@ We shall also initialise the calculator. calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') -Setting the host structure --------------------------- +Defining the host structure +--------------------------- Now we shall initialise an atoms object and set it as the host structure. diff --git a/docs/source/tutorials/parameters_tutorial.rst b/docs/source/tutorials/parameters_tutorial.rst index b3a4f5cb..3f767da1 100644 --- a/docs/source/tutorials/parameters_tutorial.rst +++ b/docs/source/tutorials/parameters_tutorial.rst @@ -1,8 +1,8 @@ .. parameters: -=================== -Parameters Tutorial -=================== +================== +Setting parameters +================== This tutorial will detail how to change RAFFLE parameters. These parameters are mainly used in building the RAFFLE descriptors for a database. diff --git a/docs/source/tutorials/quick_guide.rst b/docs/source/tutorials/quick_guide.rst index fe528f38..5254bfba 100644 --- a/docs/source/tutorials/quick_guide.rst +++ b/docs/source/tutorials/quick_guide.rst @@ -1,7 +1,7 @@ .. quick_guide: =========== -Quick Guide +Quick guide =========== From 60a8a3237823da8c76fc873b6c8f9aa0a6955201 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:33:08 +0100 Subject: [PATCH 08/34] Add parallel compilation option --- CMakeLists.txt | 25 +++++++++++++++++-------- test/CMakeLists.txt | 7 ++++++- 2 files changed, 23 insertions(+), 9 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 17c0b692..794d5d89 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -43,12 +43,6 @@ set( CMAKE_CONFIGURATION_TYPES "Release" "Parallel" "Serial" "Dev" "Debug" "Cove set( CMAKE_BUILD_TYPE "Release" CACHE STRING "Select which configuration to build." ) -# change name based on parallel -if (CMAKE_BUILD_TYPE MATCHES "Parallel*") - project(raffle_omp NONE) # change project name to parallel - message(FATAL_ERROR "Configuration stopped because Parallel is not yet set up") -endif() - # set options for building tests and examples option(BUILD_TESTS "Build the unit tests" On) option(BUILD_EXAMPLES "Build the examples" On) @@ -152,7 +146,7 @@ set(FASTFLAGS "") if (CMAKE_Fortran_COMPILER MATCHES ".*gfortran.*" OR CMAKE_Fortran_COMPILER MATCHES ".*gcc.*") message(STATUS "Using gfortran compiler") set(PPFLAGS -cpp) - set(MPFLAGS -fopenmp) + set(MPFLAGS -fopenmp -floop-parallelize-all -ftree-parallelize-loops=32) set(WARNFLAGS -Wall) set(DEVFLAGS -g -fbacktrace -fcheck=all -fbounds-check -Og) set(DEBUGFLAGS -fbounds-check) @@ -224,14 +218,29 @@ set_target_properties(${PROJECT_NAME} PROPERTIES VERSION ${PROJECT_VERSION}) # set compile options based on different build configurations target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${OPTIMFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${OPTIMFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${MPFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${DEVFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${DEBUGFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${WARNFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") -target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") +# check if build is parallel +if (CMAKE_BUILD_TYPE MATCHES "Parallel*") + message(STATUS "Building in parallel mode") + # Find OpenMP and add OpenMP flags to compiler and linker + find_package(OpenMP REQUIRED) + + if(OpenMP_Fortran_FOUND) + # Link OpenMP for your target (Fortran) + target_link_libraries(${PROJECT_NAME} PRIVATE OpenMP::OpenMP_Fortran) + + # Enable OpenMP flags when compiling Fortran + target_compile_options(${PROJECT_NAME} PRIVATE ${OpenMP_Fortran_FLAGS}) + endif() +endif() if (BUILD_EXECUTABLE) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 0a56af58..7ef750be 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -18,10 +18,15 @@ foreach(execid tools_infile ) add_executable(test_${execid} test_${execid}.f90) - # # Specify the include directories + # Specify the include directories target_include_directories(test_${execid} PRIVATE "${CMAKE_BUILD_DIR}" "${CMAKE_BUILD_DIR}/mod") target_link_libraries(test_${execid} PRIVATE ${PROJECT_NAME}) + # Link against OpenMP if the build type is Parallel + if (CMAKE_BUILD_TYPE MATCHES "Parallel*") + target_link_libraries(test_${execid} PRIVATE ${PROJECT_NAME} OpenMP::OpenMP_Fortran) + endif() + add_test(NAME test_${execid} COMMAND test_${execid}) endforeach() \ No newline at end of file From 0c67a8600a81b4afe429857457a69ab66bc3affa Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:33:22 +0100 Subject: [PATCH 09/34] Update issue template --- .github/ISSUE_TEMPLATE/bug_report.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/ISSUE_TEMPLATE/bug_report.yaml b/.github/ISSUE_TEMPLATE/bug_report.yaml index ecc37ea1..7420c13e 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yaml +++ b/.github/ISSUE_TEMPLATE/bug_report.yaml @@ -55,6 +55,7 @@ body: options: - label: fpm - label: cmake + - label: pip - type: textarea id: additional attributes: From 4fc8b885ff8b309029924d961122ffc15029b824 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:35:34 +0100 Subject: [PATCH 10/34] Parallelise viability checker --- src/fortran/lib/mod_dist_calcs.f90 | 5 +- src/fortran/lib/mod_evaluator.f90 | 24 ++++---- src/fortran/lib/mod_viability.f90 | 88 +++++++++++++----------------- 3 files changed, 52 insertions(+), 65 deletions(-) diff --git a/src/fortran/lib/mod_dist_calcs.f90 b/src/fortran/lib/mod_dist_calcs.f90 index 9bade3df..6ea8c930 100644 --- a/src/fortran/lib/mod_dist_calcs.f90 +++ b/src/fortran/lib/mod_dist_calcs.f90 @@ -20,7 +20,7 @@ module raffle__dist_calcs contains !############################################################################### - function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & + pure function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & ignore_list) result(output) !! Return the minimum distance between a point and the nearest atom !! in a cell. @@ -53,7 +53,7 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & ! Local variables integer :: js, ja, i !! Loop counters. - integer :: axis_ = 0 + integer :: axis_ !! Axis along which to calculate the distance. real(real32) :: dtmp1 !! Temporary variables. @@ -71,6 +71,7 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & tol_ = 1.E-5_real32 labove_ = .false. lreal_ = .true. + axis_ = 0 if(present(tol)) tol_ = tol if(present(labove)) labove_ = labove diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90 index cb786b5c..ffdd1480 100644 --- a/src/fortran/lib/mod_evaluator.f90 +++ b/src/fortran/lib/mod_evaluator.f90 @@ -19,7 +19,7 @@ module raffle__evaluator contains !############################################################################### - function evaluate_point( distribs_container, & + pure function evaluate_point( distribs_container, & position, species, basis, atom_ignore_list, & radius_list & ) result(output) @@ -60,8 +60,8 @@ function evaluate_point( distribs_container, & !! Index of element pairs. type(extended_basis_type) :: neighbour_basis !! Basis of the neighbouring atoms. - - + + ! Initialisation output = 0._real32 viability_2body = 0._real32 @@ -259,12 +259,13 @@ function evaluate_point( distribs_container, & position_1 => matmul(position, basis%lat), & position_2 => [neighbour_basis%spec(is)%atom(ia,1:3)] & ) + if(sum(basis%spec(is:)%num).eq.ia) cycle num_3body = num_3body + 1 viability_3body = viability_3body * & evaluate_3body_contributions( distribs_container, & position_1, & position_2, & - neighbour_basis, species, [is, ia], num_3body & + neighbour_basis, species, [is, ia] & ) do js = is, neighbour_basis%nspec do ja = 1, neighbour_basis%spec(js)%num @@ -319,7 +320,7 @@ end function evaluate_point !############################################################################### - function evaluate_2body_contributions( distribs_container, & + pure function evaluate_2body_contributions( distribs_container, & bondlength, pair_index & ) result(output) !! Return the contribution to the viability from 2-body interactions @@ -346,8 +347,8 @@ end function evaluate_2body_contributions !############################################################################### - function evaluate_3body_contributions( distribs_container, & - position_1, position_2, basis, species, current_idx, num_3body & + pure function evaluate_3body_contributions( distribs_container, & + position_1, position_2, basis, species, current_idx & ) result(output) !! Return the contribution to the viability from 3-body interactions implicit none @@ -363,8 +364,6 @@ function evaluate_3body_contributions( distribs_container, & !! Index of the query element. integer, dimension(2), intent(in) :: current_idx !! Index of the 1st-atom query element. - integer, intent(inout) :: num_3body - !! Number of 3-body interactions. real(real32) :: output !! Contribution to the viability. @@ -379,6 +378,7 @@ function evaluate_3body_contributions( distribs_container, & output = 1._real32 num_3body_local = sum(basis%spec(current_idx(1):)%num) - current_idx(2) + if(num_3body_local.eq.0) return species_loop: do js = current_idx(1), basis%nspec, 1 atom_loop: do ja = 1, basis%spec(js)%num if(js.eq.current_idx(1) .and. ja.le.current_idx(2))cycle @@ -398,17 +398,13 @@ function evaluate_3body_contributions( distribs_container, & end associate end do atom_loop end do species_loop - if(num_3body_local.eq.0)then - output = 1._real32 - num_3body = num_3body - 1 - end if end function evaluate_3body_contributions !############################################################################### !############################################################################### - function evaluate_4body_contributions( distribs_container, & + pure function evaluate_4body_contributions( distribs_container, & position_1, position_2, position_3, basis, species ) result(output) !! Return the contribution to the viability from 4-body interactions implicit none diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90 index c4685d5d..a8b967c6 100644 --- a/src/fortran/lib/mod_viability.f90 +++ b/src/fortran/lib/mod_viability.f90 @@ -3,10 +3,14 @@ module raffle__viability !! !! This module contains procedures to determine the viability of a set of !! points and update the viability based on new atoms being added to the cell. +#ifdef _OPENMP + use omp_lib +#endif use raffle__constants, only: real32 use raffle__misc_linalg, only: modu use raffle__geom_extd, only: extended_basis_type - use raffle__dist_calcs, only: get_min_dist_between_point_and_atom + use raffle__dist_calcs, only: & + get_min_dist_between_point_and_atom, get_min_dist use raffle__evaluator, only: evaluate_point use raffle__distribs_container, only: distribs_container_type implicit none @@ -56,9 +60,11 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & !! Number of gridpoints. real(real32) :: min_radius !! Minimum radius. + real(real32), dimension(3) :: grid_scale, offset + !! Grid scale and offset. real(real32), dimension(3) :: point !! Gridpoint. - real(real32), dimension(:,:), allocatable :: points_tmp + real(real32), dimension(3,product(grid)) :: points_tmp !! Temporary list of gridpoints. @@ -67,15 +73,15 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & ! ... close to an existing atom. If they are, remove them from the list ... ! ... of viable gridpoints !--------------------------------------------------------------------------- + grid_scale = & + ( bounds(2,:) - bounds(1,:) ) / real(grid,real32) + offset = bounds(1,:) + grid_offset * grid_scale min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) - allocate(points_tmp(3,product(grid))) num_points = 0 grid_loop1: do i = 0, grid(1) - 1, 1 grid_loop2: do j = 0, grid(2) - 1, 1 grid_loop3: do k = 0, grid(3) - 1, 1 - point = bounds(1,:) + & - ( bounds(2,:) - bounds(1,:) ) * & - ( [ i, j, k ] + grid_offset ) / real(grid,real32) + point = offset + grid_scale * [ i, j, k ] do is = 1, basis%nspec atom_loop: do ia = 1, basis%spec(is)%num do l = 1, size(atom_ignore_list,dim=2), 1 @@ -96,25 +102,29 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & end do grid_loop3 end do grid_loop2 end do grid_loop1 - allocate(points( 3 + basis%nspec, num_points), source = 0._real32) + allocate(points( 4 + basis%nspec, num_points), source = 0._real32) points(1:3,:) = points_tmp(1:3,1:num_points) - deallocate(points_tmp) - !--------------------------------------------------------------------------- ! run evaluate_point for a set of points in the unit cell !--------------------------------------------------------------------------- - !do concurrent( i = 1:size(gridpoints,dim=2) ) - do i = 1, size(points,dim=2) - do is = 1, size(species_index_list,1) - points(3+is,i) = & +!$omp parallel do default(shared) private(i,is) + do i = 1, num_points + do concurrent ( is = 1 : size(species_index_list,1) ) + points(4,i) = & + modu( get_min_dist(& + basis, [ points(1:3,i) ], .false., & + ignore_list = atom_ignore_list) & + ) + points(4+is,i) = & evaluate_point( distribs_container, & points(1:3,i), species_index_list(is), basis, & atom_ignore_list, radius_list & ) end do end do +!$omp end parallel do end function get_gridpoints_and_viability !############################################################################### @@ -149,7 +159,7 @@ subroutine update_gridpoints_and_viability( & !! List of atoms to ignore (i.e. indices of atoms not yet placed). ! Local variables - integer :: i, j, k, is + integer :: i, is !! Loop indices. integer :: num_points !! Number of gridpoints. @@ -157,6 +167,8 @@ subroutine update_gridpoints_and_viability( & !! Minimum radius. real(real32) :: distance !! Distance between atom and gridpoint. + integer, dimension(:), allocatable :: idx + !! List of indices of viable gridpoints. logical, dimension(size(points,dim=2)) :: viable !! Temporary list of gridpoints. real(real32), dimension(3) :: diff @@ -171,28 +183,28 @@ subroutine update_gridpoints_and_viability( & if(.not.allocated(points)) return num_points = size(points,dim=2) viable = .true. - !do concurrent( i = 1:size(gridpoints,dim=2) ) min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] ) +!$omp parallel do default(shared) private(i,is,diff,distance) do i = 1, num_points diff = atom_pos - points(1:3,i) diff = diff - ceiling(diff - 0.5_real32) distance = modu( matmul( diff, basis%lat ) ) if( distance .lt. min_radius )then - points(4:,i) = 0._real32 viable(i) = .false. cycle - elseif( distance .gt. distribs_container%cutoff_max(1) )then - cycle + elseif( distance .le. distribs_container%cutoff_max(1) )then + do concurrent( is = 1 : size(species_index_list,1) ) + points(4+is,i) = & + evaluate_point( distribs_container, & + points(1:3,i), species_index_list(is), basis, & + atom_ignore_list, radius_list & + ) + end do end if - do is = 1, size(species_index_list,1) - points(3+is,i) = & - evaluate_point( distribs_container, & - points(1:3,i), species_index_list(is), basis, & - atom_ignore_list, radius_list & - ) - end do + points(4,i) = min( points(4,i), distance ) end do +!$omp end parallel do end associate num_points = count(viable) @@ -200,31 +212,9 @@ subroutine update_gridpoints_and_viability( & deallocate(points) return end if - allocate(points_tmp(3+basis%nspec,num_points)) - - ! j = 0 - ! do i = 1, size(viable) - ! if(.not.viable(i)) cycle - ! j = j + 1 - ! points_tmp(:,j) = points(:,i) - ! end do - - i = findloc(viable, .true., 1) - j = 1 - do while (j .le. num_points) - k = findloc(viable(i+1:), .false., 1) - select case(k) - case(0) - points_tmp(:,j:) = points(:,i:) - exit - case default - points_tmp(:,j:j+k-1) = points(:,i:i+k-1) - i = i + k - 1 + findloc(viable(i+k:), .true., 1) - j = j + k - end select - end do - deallocate(points) + idx = pack([(i, i = 1, size(viable))], viable) + points_tmp = points(:, idx) call move_alloc(points_tmp, points) end subroutine update_gridpoints_and_viability From 8e76a6e4c50b2c3f9f09d298f7e3bf1f1d8d0732 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:36:01 +0100 Subject: [PATCH 11/34] Optimise void method --- src/fortran/lib/mod_place_methods.f90 | 34 +++++++-------------------- 1 file changed, 9 insertions(+), 25 deletions(-) diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90 index bb3e17ab..8ed5c268 100644 --- a/src/fortran/lib/mod_place_methods.f90 +++ b/src/fortran/lib/mod_place_methods.f90 @@ -51,41 +51,25 @@ function place_method_void( & !! Boolean to indicate if point is viable. real(real32), dimension(3) :: point !! Point to add atom to. - + ! Local variables - integer :: i, j, k - !! Loop indices. - real(real32), dimension(3) :: best_location - !! Index of best location to place atom. - real(real32) :: best_location_bond, smallest_bond - !! Bond lengths. - real(real32), dimension(3) :: tmpvector - !! Temporary vector for gridpoint. + integer :: best_gridpoint + !! Index of best gridpoint. viable = .false. - + !--------------------------------------------------------------------------- - ! loop over all gridpoints in the unit cell and find the one with the ... - ! ... largest void space + ! find the gridpoint with the largest void space !--------------------------------------------------------------------------- - best_location = 0._real32 - best_location_bond = -huge(1._real32) - do i = 1, size(points,2) - smallest_bond = modu(get_min_dist(& - basis, [ points(1:3,i) ], .false., & - ignore_list = atom_ignore_list)) - if( smallest_bond .gt. best_location_bond ) then - best_location_bond = smallest_bond - best_location = points(1:3,i) - end if - end do + best_gridpoint = maxloc(points(4,:), dim=1) + if(best_gridpoint.eq.0) return !--------------------------------------------------------------------------- ! return the gridpoint with the largest void space !--------------------------------------------------------------------------- - point = best_location + point = points(1:3,best_gridpoint) viable = .true. end function place_method_void @@ -559,7 +543,7 @@ function place_method_min( & best_gridpoint = maxloc(points(3+species_index,:), dim=1) if(best_gridpoint.eq.0)then return - elseif(points(3+species,best_gridpoint).lt.1.E-6)then + elseif(points(4+species,best_gridpoint).lt.1.E-6)then return end if From 13c1fc4d82912ff7ad33df855e582002860ab6c1 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:36:47 +0100 Subject: [PATCH 12/34] Improve placement method handling --- src/fortran/lib/mod_generator.f90 | 98 ++++++++++++++++--------------- 1 file changed, 52 insertions(+), 46 deletions(-) diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90 index 35f59968..919c0d0e 100644 --- a/src/fortran/lib/mod_generator.f90 +++ b/src/fortran/lib/mod_generator.f90 @@ -575,6 +575,8 @@ function generate_structure( & !! Number of atoms to insert. real(real32) :: rtmp1 !! Random number. + logical :: skip_min + !! Boolean for skipping the minimum method. logical :: viable !! Boolean for viable placement. logical :: placement_aborted @@ -584,7 +586,7 @@ function generate_structure( & !! Shuffled placement list. real(real32), dimension(3) :: point !! Coordinate of the atom to place. - real(real32), dimension(5) :: method_rand_limit_ + real(real32), dimension(5) :: method_rand_limit_, method_rand_limit_store !! Temporary random limit of each placement method. !! This is used to update the contribution of the global minimum method if !! no viable gridpoints are found. @@ -625,18 +627,16 @@ function generate_structure( & ! check for viable gridpoints !--------------------------------------------------------------------------- method_rand_limit_ = method_rand_limit - if(abs( method_rand_limit(5) - method_rand_limit(4) ) .gt. 1.E-3)then - gridpoint_viability = get_gridpoints_and_viability( & - this%distributions, & - this%grid, & - this%bounds, & - basis, & - species_index_list, & - [ this%distributions%bond_info(:)%radius_covalent ], & - placement_list_shuffled, & - this%grid_offset & - ) - end if + gridpoint_viability = get_gridpoints_and_viability( & + this%distributions, & + this%grid, & + this%bounds, & + basis, & + species_index_list, & + [ this%distributions%bond_info(:)%radius_covalent ], & + placement_list_shuffled, & + this%grid_offset & + ) !--------------------------------------------------------------------------- @@ -645,6 +645,7 @@ function generate_structure( & iplaced = 0 void_ticker = 0 viable = .false. + skip_min = .false. placement_aborted = .false. placement_loop: do while (iplaced.lt.num_insert_atoms) !------------------------------------------------------------------------ @@ -661,24 +662,15 @@ function generate_structure( & [ this%distributions%bond_info(:)%radius_covalent ], & placement_list_shuffled(:,iplaced+1:) & ) - if(.not.allocated(gridpoint_viability))then - if(abs(method_rand_limit(4)).lt.1.E-6)then - placement_aborted = .true. - exit placement_loop - elseif( & - abs( & - method_rand_limit(5) - method_rand_limit(4) & - ) .gt. 1.E-6 & - ) then - write(warn_msg, '("No more viable gridpoints")') - warn_msg = trim(warn_msg) // & - achar(13) // achar(10) // & - "Suppressing global minimum method" - call print_warning(warn_msg) - method_rand_limit = method_rand_limit / method_rand_limit(4) - method_rand_limit(5) = method_rand_limit(4) - end if - end if + end if + if(.not.allocated(gridpoint_viability))then + write(warn_msg, '("No more viable gridpoints")') + warn_msg = trim(warn_msg) // & + achar(13) // achar(10) // & + "Stopping atom placement for this structure" + call print_warning(warn_msg) + placement_aborted = .true. + exit placement_loop end if viable = .false. !------------------------------------------------------------------------ @@ -686,14 +678,14 @@ function generate_structure( & ! call a random number and query the method ratios !------------------------------------------------------------------------ call random_number(rtmp1) - if(rtmp1.le.method_rand_limit(1)) then + if(rtmp1.le.method_rand_limit_(1)) then if(verbose.gt.0) write(*,*) "Add Atom Void" point = place_method_void( & gridpoint_viability, & basis, & placement_list_shuffled(:,iplaced+1:), viable & ) - elseif(rtmp1.le.method_rand_limit(2)) then + elseif(rtmp1.le.method_rand_limit_(2)) then if(verbose.gt.0) write(*,*) "Add Atom Random" point = place_method_rand( & this%distributions, & @@ -704,7 +696,7 @@ function generate_structure( & this%max_attempts, & viable & ) - elseif(rtmp1.le.method_rand_limit(3)) then + elseif(rtmp1.le.method_rand_limit_(3)) then if(verbose.gt.0) write(*,*) "Add Atom Walk" point = place_method_walk( & this%distributions, & @@ -716,7 +708,7 @@ function generate_structure( & this%walk_step_size_coarse, this%walk_step_size_fine, & viable & ) - elseif(rtmp1.le.method_rand_limit(4)) then + elseif(rtmp1.le.method_rand_limit_(4)) then if(iplaced.eq.0)then if(verbose.gt.0) write(*,*) "Add Atom Random (growth seed)" point = place_method_rand( & @@ -745,25 +737,28 @@ function generate_structure( & viable & ) end if - elseif(rtmp1.le.method_rand_limit(5)) then + elseif(rtmp1.le.method_rand_limit_(5)) then if(verbose.gt.0) write(*,*) "Add Atom Minimum" point = place_method_min( gridpoint_viability, & placement_list_shuffled(1,iplaced+1), & species_index_list, & viable & ) - if(.not. viable .and. abs(method_rand_limit(4)).lt.1.E-6)then - placement_aborted = .true. - exit placement_loop - elseif(.not. viable)then - deallocate(gridpoint_viability) - write(warn_msg, '("No more viable gridpoints")') + if(.not. viable .and. abs(method_rand_limit_(4)).lt.1.E-6)then + write(warn_msg, & + '("Minimum method failed, no other methods available")' & + ) warn_msg = trim(warn_msg) // & achar(13) // achar(10) // & - "Suppressing global minimum method" + "Stopping atom placement for this structure" call print_warning(warn_msg) - method_rand_limit = method_rand_limit / method_rand_limit(4) - method_rand_limit(5) = method_rand_limit(4) + placement_aborted = .true. + exit placement_loop + elseif(.not.viable)then + skip_min = .true. + method_rand_limit_store = method_rand_limit_ + method_rand_limit_ = method_rand_limit_ / method_rand_limit_(4) + method_rand_limit_(5) = method_rand_limit_(4) end if end if !------------------------------------------------------------------------ @@ -773,6 +768,11 @@ function generate_structure( & if(.not. viable)then void_ticker = void_ticker + 1 if(void_ticker.gt.10.and..not.allocated(gridpoint_viability))then + write(warn_msg, '("No more viable gridpoints")') + warn_msg = trim(warn_msg) // & + achar(13) // achar(10) // & + "Stopping atom placement for this structure" + call print_warning(warn_msg) placement_aborted = .true. exit placement_loop elseif(void_ticker.gt.10)then @@ -787,6 +787,10 @@ function generate_structure( & !------------------------------------------------------------------------ ! place the atom and update the image atoms in the basis !------------------------------------------------------------------------ + if(skip_min)then + method_rand_limit_ = method_rand_limit_store + skip_min = .false. + end if iplaced = iplaced + 1 basis%spec(placement_list_shuffled(1,iplaced))%atom( & placement_list_shuffled(2,iplaced),:3) = point(:3) @@ -797,7 +801,9 @@ function generate_structure( & ) if(verbose.gt.0)then write(*,'(A)',ADVANCE='NO') achar(13) - write(*,*) "placed", viable + write(*,'(2X,"placed atom ",I0," [",I0,",",I0,"] at",3(1X,F6.3))') & + iplaced, placement_list_shuffled(1:2,iplaced), point(:3) + write(*,*) end if end do placement_loop From 15b8d692d840c7e9428e99ce168098a9dc9a22ca Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:39:13 +0100 Subject: [PATCH 13/34] Update hooks --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 5973b653..b6f16ec9 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -5,7 +5,7 @@ repos: - id: trailing-whitespace - id: end-of-file-fixer - repo: https://github.com/nedtaylor/fortran-format-hooks - rev: 5400a80b67ac12f16dd70d1200d6c5a06dbf8855 + rev: e757850a2edabf0c06326ea18acc8125d12054ec hooks: - id: check-fortran-indentation args: [--line-length=80, --ignore-directories 'src/wrapper'] From 73f888fa4a1b6ec838bb3eea4e26412fc5c92740 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 13:39:49 +0100 Subject: [PATCH 14/34] Fix formatting --- src/fortran/lib/mod_viability.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90 index a8b967c6..99b2494c 100644 --- a/src/fortran/lib/mod_viability.f90 +++ b/src/fortran/lib/mod_viability.f90 @@ -220,4 +220,4 @@ subroutine update_gridpoints_and_viability( & end subroutine update_gridpoints_and_viability !############################################################################### -end module raffle__viability \ No newline at end of file +end module raffle__viability From 6327f8db60c55569045207df36cd678ccd855402 Mon Sep 17 00:00:00 2001 From: Alexander Holman Date: Thu, 3 Apr 2025 12:34:53 +0100 Subject: [PATCH 15/34] Update raffle.py small fix, removed reference to self in passed params --- src/raffle/raffle.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py index bb0f57a7..0266f437 100644 --- a/src/raffle/raffle.py +++ b/src/raffle/raffle.py @@ -1568,7 +1568,7 @@ def generate( settings_out_file=settings_out_file, seed=seed, verbose=verbose) - structures = self.get_structures(self, calc)[-num_structures:] + structures = self.get_structures(calc)[-num_structures:] return structures, exit_code def get_structures(self, calculator=None): From f559d5ee4f284fd597df15e2a1f8b191aff95236 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 14:35:00 +0100 Subject: [PATCH 16/34] Fix warning printing --- src/fortran/lib/mod_distribs_container.f90 | 86 +++++++++++++--------- src/fortran/lib/mod_generator.f90 | 23 ++++-- 2 files changed, 65 insertions(+), 44 deletions(-) diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90 index 4224751c..d03a4b7e 100644 --- a/src/fortran/lib/mod_distribs_container.f90 +++ b/src/fortran/lib/mod_distribs_container.f90 @@ -21,7 +21,7 @@ module raffle__distribs_container use raffle__distribs_host, only: distribs_host_type implicit none - + private public :: distribs_container_type @@ -48,7 +48,7 @@ module raffle__distribs_container !! Default viability for the 3- and 4-body distribution functions. logical, dimension(:), allocatable :: & in_dataset_2body, in_dataset_3body, in_dataset_4body - !! Whether the 2-, 3-, and 4-body distribution functions are in + !! Whether the 2-, 3-, and 4-body distribution functions are in !! the dataset. real(real32), dimension(:), allocatable :: & best_energy_pair, & @@ -58,7 +58,7 @@ module raffle__distribs_container !! Number of bins for the 2-, 3-, and 4-body distribution functions. real(real32), dimension(3) :: & sigma = [ 0.1_real32, 0.1_real32, 0.1_real32 ] - !! Sigma of the gaussians used in the 2-, 3-, and 4-body + !! Sigma of the gaussians used in the 2-, 3-, and 4-body !! distribution functions. real(real32), dimension(3) :: & width = [ 0.025_real32, pi/64._real32, pi/64._real32 ] @@ -109,7 +109,7 @@ module raffle__distribs_container !! Create the distribution functions for all systems, and the learned one. procedure, pass(this) :: update !! Update the distribution functions for all systems, and the learned one. - + procedure, pass(this) :: deallocate_systems !! Deallocate the systems in the container. @@ -147,7 +147,7 @@ module raffle__distribs_container !! Return the radii of all bonds in the container. !! Used in Python interface. - + procedure, pass(this) :: set_best_energy !! Set the best energy and system in the container. procedure, pass(this) :: initialise_gdfs @@ -190,7 +190,7 @@ module function init_distribs_container( & !! Optional. Number of bins for the 2-, 3-, and 4-body distribution !! functions. real(real32), dimension(3), intent(in), optional :: width, sigma - !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and + !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and !! 4-body. real(real32), dimension(3), intent(in), optional :: & cutoff_min, cutoff_max @@ -202,7 +202,7 @@ end function init_distribs_container contains - + !############################################################################### module function init_distribs_container( & nbins, width, sigma, & @@ -213,10 +213,10 @@ module function init_distribs_container( & ! Arguments integer, dimension(3), intent(in), optional :: nbins - !! Optional. Number of bins for the 2-, 3-, and 4-body distribution + !! Optional. Number of bins for the 2-, 3-, and 4-body distribution !! functions. real(real32), dimension(3), intent(in), optional :: width, sigma - !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and + !! Optional. Width and sigma of the gaussians used in the 2-, 3-, and !! 4-body. real(real32), dimension(3), intent(in), optional :: cutoff_min, cutoff_max !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body. @@ -324,15 +324,15 @@ end subroutine set_cutoff_min subroutine set_cutoff_max(this, cutoff_max) !! Set the maximum cutoff for the 2-, 3-, and 4-body distribution functions. implicit none - + ! Arguments class(distribs_container_type), intent(inout) :: this !! Parent. Instance of distribution functions container. real(real32), dimension(3), intent(in) :: cutoff_max !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions. - + this%cutoff_max = cutoff_max - + end subroutine set_cutoff_max !############################################################################### @@ -369,7 +369,7 @@ subroutine create( & real(real32), dimension(:), intent(in), optional :: energy_above_hull_list !! List of energies above the hull for the structures. logical, intent(in), optional :: deallocate_systems - !! Boolean whether to deallocate the systems after the + !! Boolean whether to deallocate the systems after the !! distribution functions are created. integer, intent(in), optional :: verbose !! Verbosity level. @@ -381,13 +381,18 @@ subroutine create( & !! Error message. integer :: verbose_ !! Verbosity level. + logical :: suppress_warnings_store + !! Boolean to store the suppress_warnings value. ! Set the verbosity level verbose_ = 0 if(present(verbose)) verbose_ = verbose - if(verbose_ .eq. 0) suppress_warnings = .true. - + if(verbose_ .eq. 0)then + suppress_warnings_store = suppress_warnings + suppress_warnings = .true. + end if + ! Check if element_database is allocated if(.not.allocated(element_database))then write(stop_msg,*) "element_database not allocated" // & @@ -452,8 +457,10 @@ subroutine create( & if(deallocate_systems_) call this%deallocate_systems() if(this%host_system%defined) & call this%host_system%set_element_map(this%element_info) - - if(verbose_ .eq. 0) suppress_warnings = .false. + + if(verbose_ .eq. 0)then + suppress_warnings = suppress_warnings_store + end if end subroutine create !############################################################################### @@ -493,12 +500,17 @@ subroutine update( & !! Error message. integer :: verbose_ !! Verbosity level. + logical :: suppress_warnings_store + !! Boolean to store the suppress_warnings value. ! Set the verbosity level verbose_ = 0 if(present(verbose)) verbose_ = verbose - if(verbose_ .eq. 0) suppress_warnings = .true. + if(verbose_ .eq. 0)then + suppress_warnings_store = suppress_warnings + suppress_warnings = .true. + end if ! Check if energy_above_hull_list and basis_list are the same size if(present(energy_above_hull_list))then @@ -590,7 +602,9 @@ subroutine update( & if(this%host_system%defined) & call this%host_system%set_element_map(this%element_info) - if(verbose_ .eq. 0) suppress_warnings = .false. + if(verbose_ .eq. 0)then + suppress_warnings = suppress_warnings_store + end if end subroutine update !############################################################################### @@ -892,7 +906,7 @@ subroutine read_dfs(this, file) type(distribs_type) :: system !! System to read distribution functions into. - + open(newunit=unit, file=file) read(unit, *) buffer, this%nbins read(unit, *) buffer, this%width @@ -967,7 +981,7 @@ subroutine write_2body(this, file) ( gamma(real(size(this%element_info), real32)) * gamma( 3._real32 ) ) & ) allocate(idx(2,num_pairs)) - i = 0 + i = 0 do is = 1, size(this%element_info) do js = is, size(this%element_info), 1 i = i + 1 @@ -1249,7 +1263,7 @@ subroutine set_element_info(this) end if call this%element_info(i)%set(element_list(i)) end do - + end subroutine set_element_info !############################################################################### @@ -1496,7 +1510,7 @@ subroutine set_bond_info(this) ! loop over all pairs of elements to set the bond information !--------------------------------------------------------------------------- num_pairs = 0 - pair_loop1: do i = 1, num_elements + pair_loop1: do i = 1, num_elements pair_loop2: do j = i, num_elements num_pairs = num_pairs + 1 call this%bond_info(num_pairs)%set( & @@ -1826,12 +1840,12 @@ subroutine get_bond_radii_staticmem(this, elements, radii) !! Element pair names. real(real32), dimension(size(this%bond_info,1)), intent(out) :: radii !! Radii of the bond pairs. - + ! Local variables integer :: i !! Loop index. - - + + do i = 1, size(this%bond_info) elements(i,:) = this%bond_info(i)%element radii(i) = this%bond_info(i)%radius_covalent @@ -1933,7 +1947,7 @@ subroutine set_best_energy(this) energy_per_species = & energy * this%system(i)%weight_per_species(is) / & real( sum( this%system(i)%num_per_species(:) ), real32 ) - + if( energy_per_species .lt. this%best_energy_per_species(idx1) )then this%best_energy_per_species(idx1) = energy_per_species end if @@ -1948,7 +1962,7 @@ subroutine set_best_energy(this) size(this%element_info) - & min( idx1, idx2 ) / 2._real32 & ) * ( min( idx1, idx2 ) - 1._real32 ) + max( idx1, idx2 ) & - ) + ) energy_pair = & energy * this%system(i)%weight_pair(idx_list(is,js)) / & @@ -1968,7 +1982,7 @@ subroutine set_best_energy(this) ) call print_warning(warn_msg) end if - + end do end subroutine set_best_energy @@ -2189,7 +2203,7 @@ subroutine evolve(this, system) !--------------------------------------------------------------------------- - ! initialise the generalised distribution functions and get + ! initialise the generalised distribution functions and get ! best energies from lowest formation energy system !--------------------------------------------------------------------------- if(.not.allocated(this%gdf%df_2body))then @@ -2322,8 +2336,8 @@ subroutine evolve(this, system) idx_list(js,is) = j end do end do - - + + !------------------------------------------------------------------------ ! calculate the weight for the system !------------------------------------------------------------------------ @@ -2378,14 +2392,14 @@ subroutine evolve(this, system) this%gdf%df_3body(:,idx1), & set_min_zero = .true. & ) - + this%gdf%df_4body(:,idx1) = this%gdf%df_4body(:,idx1) + & set_difference( & weight * this%system(i)%df_4body(:,is), & this%gdf%df_4body(:,idx1), & set_min_zero = .true. & ) - + do js = is, size(this%system(i)%element_symbols), 1 idx2 = findloc( & [ this%element_info(:)%name ], & @@ -2423,7 +2437,7 @@ subroutine evolve(this, system) end do deallocate(idx_list) end do - + !--------------------------------------------------------------------------- ! if not in the dataset, set distribution functions to default !--------------------------------------------------------------------------- @@ -2514,4 +2528,4 @@ subroutine evolve(this, system) end subroutine evolve !############################################################################### -end module raffle__distribs_container \ No newline at end of file +end module raffle__distribs_container diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90 index 919c0d0e..8b4243d7 100644 --- a/src/fortran/lib/mod_generator.f90 +++ b/src/fortran/lib/mod_generator.f90 @@ -134,7 +134,7 @@ module function init_raffle_generator( & type(basis_type), intent(in), optional :: host !! Basis of the host structure. real(real32), dimension(3), intent(in), optional :: width - !! Width of the gaussians used in the 2-, 3-, and 4-body + !! Width of the gaussians used in the 2-, 3-, and 4-body !! distribution functions. real(real32), dimension(3), intent(in), optional :: sigma !! Width of the gaussians used in the 2-, 3-, and 4-body @@ -341,11 +341,13 @@ subroutine generate(this, num_structures, & !! Boolean comparison of element symbols. integer :: verbose_ !! Verbosity level. + logical :: suppress_warnings_store + !! Boolean to store the suppress_warnings value. type(basis_type) :: basis_template !! Basis of the structure to generate (i.e. allocated species and atoms). real(real32), dimension(5) :: & method_rand_limit = & - [1.0_real32, 0.1_real32, 0.5_real32, 0.5_real32, 1.0_real32] + [1.0_real32, 0.1_real32, 0.5_real32, 0.5_real32, 1.0_real32] !! Default ratio of each placement method. integer, dimension(:), allocatable :: seed_arr @@ -363,7 +365,10 @@ subroutine generate(this, num_structures, & exit_code_ = 0 verbose_ = 0 if(present(verbose)) verbose_ = verbose - if(verbose_ .eq. 0) suppress_warnings = .true. + if(verbose_ .eq. 0)then + suppress_warnings_store = suppress_warnings + suppress_warnings = .true. + end if !--------------------------------------------------------------------------- @@ -401,7 +406,7 @@ subroutine generate(this, num_structures, & if(present(seed))then call random_seed(size=num_seed) allocate(seed_arr(num_seed)) - seed_arr = seed + seed_arr = seed call random_seed(put=seed_arr) else call random_seed(size=num_seed) @@ -507,7 +512,7 @@ subroutine generate(this, num_structures, & num_structures_old = this%num_structures num_structures_new = this%num_structures + num_structures structure_loop: do istructure = num_structures_old + 1, num_structures_new - + if(verbose_.gt.0) write(*,*) "Generating structure", istructure call this%structures(istructure)%copy( basis = & this%generate_structure( & @@ -524,7 +529,9 @@ subroutine generate(this, num_structures, & if(verbose_ .gt. 0 .and. exit_code_ .eq. 0) & write(*,*) "Finished generating structures" - if(verbose_ .eq. 0) suppress_warnings = .true. + if(verbose_ .eq. 0)then + suppress_warnings = suppress_warnings_store + end if if(present(exit_code))then exit_code = exit_code_ @@ -807,7 +814,7 @@ function generate_structure( & end if end do placement_loop - + if(placement_aborted)then call stop_program( & "Placement routine aborted, not all atoms placed", & @@ -1189,4 +1196,4 @@ subroutine read_generator_settings(this, file) end subroutine read_generator_settings !############################################################################### -end module raffle__generator \ No newline at end of file +end module raffle__generator From a75766ace2c57e4ca76403462d2d433dfb9b7281 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 14:35:38 +0100 Subject: [PATCH 17/34] Fix gridpoint reference --- src/fortran/lib/mod_place_methods.f90 | 50 +++++++++++++-------------- test/test_evaluator_BTO.f90 | 4 +-- test/test_evaluator_C.f90 | 6 ++-- 3 files changed, 30 insertions(+), 30 deletions(-) diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90 index 8ed5c268..97ea503b 100644 --- a/src/fortran/lib/mod_place_methods.f90 +++ b/src/fortran/lib/mod_place_methods.f90 @@ -210,7 +210,7 @@ function place_method_walk( distribs_container, & !! Viability values. real(real32), dimension(3) :: site_vector, test_vector !! Vectors for gridpoints. - + viable = .false. @@ -221,9 +221,9 @@ function place_method_walk( distribs_container, & abc(i) = modu(basis%lat(i,:)) end do i = 0 - random_loop : do + random_loop : do i = i + 1 - if(i.gt.max_attempts) return + if(i.gt.max_attempts) return call random_number(site_vector) site_vector = bounds(1,:) + ( bounds(2,:) - bounds(1,:) ) * site_vector @@ -233,7 +233,7 @@ function place_method_walk( distribs_container, & ) call random_number(rtmp1) if(rtmp1.lt.site_value) exit random_loop - + end do random_loop @@ -252,7 +252,7 @@ function place_method_walk( distribs_container, & ! get the new test point and map it back into the unit cell !------------------------------------------------------------------------ call random_number(rvec1) - if(nattempt.ge.10) then + if(nattempt.ge.10) then test_vector = site_vector + & ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc else @@ -277,7 +277,7 @@ function place_method_walk( distribs_container, & ! if viability of test point is less than current point, then we ! are stuck at the current point and need to try again !------------------------------------------------------------------------ - if(test_value.lt.site_value) then + if(test_value.lt.site_value) then nstuck = nstuck + 1 if(nstuck.ge.10) then nattempt = nattempt + 1 @@ -290,23 +290,23 @@ function place_method_walk( distribs_container, & ! reduce the tolerance if(nattempt.ge.10) site_value = site_value / crude_norm call random_number(rtmp1) - if(rtmp1.lt.site_value) exit walk_loop - end if + if(rtmp1.lt.site_value) exit walk_loop + end if else nstuck = 0 site_vector = test_vector site_value = test_value - + if(nattempt.ge.10) test_value = test_value / crude_norm call random_number(rtmp1) if(rtmp1.lt.test_value) exit walk_loop end if - + end do walk_loop - + point = site_vector viable=.true. - + end function place_method_walk !############################################################################### @@ -371,7 +371,7 @@ function place_method_growth( distribs_container, & real(real32), dimension(3) :: site_vector, test_vector !! Vectors for gridpoints. real(real32), dimension(3,3) :: inverse_lattice - + viable = .false. @@ -445,13 +445,13 @@ function place_method_growth( distribs_container, & ! get the new test point and map it back into the unit cell !------------------------------------------------------------------------ call random_number(rvec1) - if(nattempt.ge.10) then + if(nattempt.ge.10) then test_vector = site_vector + & ( rvec1 * 2._real32 - 1._real32 ) * step_size_fine / abc else test_vector = site_vector + & ( rvec1 * 2._real32 - 1._real32 ) * step_size_coarse / abc - end if + end if test_vector = test_vector - floor(test_vector) do j = 1, 3 if(test_vector(j).lt.bounds(1,j) .or. test_vector(j).ge.bounds(2,j)) & @@ -470,7 +470,7 @@ function place_method_growth( distribs_container, & ! if viability of test point is less than current point, then we ! are stuck at the current point and need to try again !------------------------------------------------------------------------ - if(test_value.lt.site_value) then + if(test_value.lt.site_value) then nstuck = nstuck + 1 if(nstuck.ge.10) then nattempt = nattempt + 1 @@ -483,23 +483,23 @@ function place_method_growth( distribs_container, & ! reduce the tolerance if(nattempt.ge.10) site_value = site_value / crude_norm call random_number(rtmp1) - if(rtmp1.lt.site_value) exit walk_loop - end if + if(rtmp1.lt.site_value) exit walk_loop + end if else nstuck = 0 site_vector = test_vector site_value = test_value - + if(nattempt.ge.10) test_value = test_value / crude_norm call random_number(rtmp1) if(rtmp1.lt.test_value) exit walk_loop end if - + end do walk_loop - + point = site_vector viable=.true. - + end function place_method_growth !############################################################################### @@ -540,7 +540,7 @@ function place_method_min( & ! find the gridpoint with the highest viability !--------------------------------------------------------------------------- species_index = findloc(species_index_list, species, 1) - best_gridpoint = maxloc(points(3+species_index,:), dim=1) + best_gridpoint = maxloc(points(4+species_index,:), dim=1) if(best_gridpoint.eq.0)then return elseif(points(4+species,best_gridpoint).lt.1.E-6)then @@ -552,8 +552,8 @@ function place_method_min( & !--------------------------------------------------------------------------- point = points(1:3,best_gridpoint) viable = .true. - + end function place_method_min !############################################################################### -end module raffle__place_methods \ No newline at end of file +end module raffle__place_methods diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90 index f5988409..3d077605 100644 --- a/test/test_evaluator_BTO.f90 +++ b/test/test_evaluator_BTO.f90 @@ -245,7 +245,7 @@ program test_evaluator_BTO write(unit,*) do is = 1, basis_host%nspec do i = 1, size(gridpoints,dim=2) - write(unit,*) gridpoints(1:3,i), gridpoints(3+is,i), is + write(unit,*) gridpoints(1:3,i), gridpoints(4+is,i), is end do end do close(unit) @@ -332,4 +332,4 @@ subroutine assert(condition, message, success) end if end subroutine assert -end program test_evaluator_BTO \ No newline at end of file +end program test_evaluator_BTO diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90 index 5b510ae3..3fc2cf9c 100644 --- a/test/test_evaluator_C.f90 +++ b/test/test_evaluator_C.f90 @@ -229,13 +229,13 @@ program test_evaluator write(unit,*) do is = 1, basis_host%nspec do i = 1, size(gridpoints,dim=2) - write(unit,*) gridpoints(1:3,i), gridpoints(3+is,i), is + write(unit,*) gridpoints(1:3,i), gridpoints(4+is,i), is end do end do close(unit) stop 0 end if - + !----------------------------------------------------------------------------- ! call evaluator @@ -301,4 +301,4 @@ subroutine assert(condition, message, success) end if end subroutine assert -end program test_evaluator \ No newline at end of file +end program test_evaluator From 2ef60aca23488a4c368804e9067a7c75a36adaa0 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 14:42:22 +0100 Subject: [PATCH 18/34] Update fomat action --- .github/workflows/formatting.yml | 24 +- tools/check_indentation.py | 379 ------------------------------- 2 files changed, 13 insertions(+), 390 deletions(-) delete mode 100644 tools/check_indentation.py diff --git a/.github/workflows/formatting.yml b/.github/workflows/formatting.yml index ad354318..8d20f5c8 100644 --- a/.github/workflows/formatting.yml +++ b/.github/workflows/formatting.yml @@ -33,7 +33,7 @@ concurrency: jobs: format-checker: runs-on: ubuntu-latest - + steps: - name: checkout repo uses: actions/checkout@v4 @@ -42,19 +42,21 @@ jobs: uses: actions/setup-python@v5 with: python-version: '3.12' - - - name: Run format checker - id: run_format_checker + + - name: Install pre-commit run: | - python tools/check_indentation.py + python -m pip install --upgrade pip + pip install pre-commit + + - name: Run pre-commit hooks + id: run_precommit + run: pre-commit run --all-files continue-on-error: true - - name: Comment on PR if script failed - if: github.event_name == 'pull_request' && steps.run_format_checker.outcome != 'success' + - name: Comment on PR if pre-commit failed + if: github.event_name == 'pull_request' && steps.run_precommit.outcome != 'success' env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} run: | - gh pr comment ${{ github.event.pull_request.number }} --body "⚠️ The format checker failed. - Please check the formatting of your code by running tools/check_indentation.py locally." - - \ No newline at end of file + gh pr comment ${{ github.event.pull_request.number }} --body "⚠️ The pre-commit format check failed. + Please run \`pre-commit run --all-files\` locally and fix any issues." diff --git a/tools/check_indentation.py b/tools/check_indentation.py deleted file mode 100644 index d4d19e90..00000000 --- a/tools/check_indentation.py +++ /dev/null @@ -1,379 +0,0 @@ -import os -import re -import sys -import glob - - -def check_if_match(actual_indent, expected_indent, continued_indent, continuation_line, line_num, file_path): - if continuation_line: - if actual_indent != continued_indent: - print(f"Indentation error in {file_path}, line {line_num}: " - f"Expected {continued_indent} spaces, found {actual_indent}") - return False - else: - if actual_indent != expected_indent: - print(f"Indentation error in {file_path}, line {line_num}: " - f"Expected {expected_indent} spaces, found {actual_indent}") - return False - return True - -def check_indentation(file_path): - procedure_indent = 2 - module_program_indent = 2 - loop_conditional_indent = 3 - continuation_indent = 5 - - inside_module_program = False - inside_procedure = False - inside_loop_conditional = False - inside_select = False - specifier_line = False - inside_derived_type = False - on_continued_if_line = False - inside_procedure_arguments = False - inside_associate_arguments = False - inside_do_concurrent_limits = False - interface_block = False - readwrite_line = False - - expected_indent = 0 # Default expected indentation - continuation_line = False # Flag to indicate if the previous line was a continuation - open_bracket_count = 0 # Count of unbalanced open brackets - close_bracket_count = 0 # Count of unbalanced close brackets - unbalanced_brackets = 0 - continued_indent = 0 - num_single_quotes = 0 - num_double_quotes = 0 - unbalanced_quotes = False - - success = True - - with open(file_path, 'r') as file: - for line_num, line in enumerate(file, start=1): - - # check length of line does not exceed - if len(line) > 81: - print(f"Line {line_num} in {file_path} exceeds 80 characters: {len(line)}") - success = False - - stripped_line = line.rstrip() - - # Skip empty lines - if not stripped_line: - continuation_line = False - continue - - # If comment line !###, skip - if re.match(r'^\s*!###', stripped_line): - continue - - # Check if preprocessing directive - if re.match(r'^\s*#', stripped_line): - continue - - # Check for lines with ! in first column and skip - if re.match(r'^!', stripped_line): - continue - - # If unbalanced quotes, check line starts with ampersand - if unbalanced_quotes: - if not re.match(r'^\s*&', stripped_line): - print(f"Unbalanced quotes in {file_path}, line {line_num}") - print(stripped_line) - print("Number of single quotes: ", num_single_quotes) - print("Number of double quotes: ", num_double_quotes) - return False - - # Replace all numbers at the start of the line with the same number of spaces - stripped_line = re.sub(r'^\d+', lambda x: ' ' * len(x.group()), stripped_line) - - # Check if line starts with comment - if re.match(r'^\s*!', stripped_line): - actual_indent = len(stripped_line) - len(stripped_line.lstrip()) - if not check_if_match(actual_indent, expected_indent, continued_indent, continuation_line, line_num, file_path): - return False - continue - - # Handle previous line with unbalanced quotes - first_single_quote_pos = 0 - first_double_quote_pos = 0 - if num_single_quotes % 2 != 0: - first_single_quote_pos = stripped_line.find("'") + 1 - if num_double_quotes % 2 != 0: - first_double_quote_pos = stripped_line.find('"') + 1 - stripped_line_excld_quote = stripped_line[max(first_single_quote_pos, first_double_quote_pos):] - - # Check if line contains unbalanced quotes by counting the number of quotes - if re.search(r"(? 0: - count = 0 - for q in quoted_quotes: - count += q.count(r'"') - num_single_quotes -= count - quoted_quotes = re.findall(r"'[^']*\"[^']*'", stripped_line) - if len(quoted_quotes) > 0: - count = 0 - for q in quoted_quotes: - count += q.count(r'"') - num_double_quotes -= count - - # Handle unbalanced quotes - last_single_quote_pos = len(stripped_line_excld_quote) - last_double_quote_pos = len(stripped_line_excld_quote) - if num_single_quotes % 2 != 0: - last_single_quote_pos = stripped_line_excld_quote.rfind("'") - if num_double_quotes % 2 != 0: - last_double_quote_pos = stripped_line_excld_quote.rfind('"') - stripped_line_excld_quote = stripped_line_excld_quote[:min(last_single_quote_pos, last_double_quote_pos)+1] - - # Check if line contains unbalanced quotes by counting the number of quotes - if num_single_quotes % 2 != 0 or num_double_quotes % 2 != 0: - unbalanced_quotes = True - else: - unbalanced_quotes = False - num_single_quotes = 0 - num_double_quotes = 0 - - # Check if line starts with close bracket, if so, update the indentation - if re.match(r'^\s*(\)|/\)|\])', stripped_line_excld_quote): - continued_indent = expected_indent + ( unbalanced_brackets - 1 ) * continuation_indent - - # Count open and close brackets - open_bracket_count += stripped_line_excld_quote.count('(') - open_bracket_count += stripped_line_excld_quote.count('[') - close_bracket_count += stripped_line_excld_quote.count(')') - close_bracket_count += stripped_line_excld_quote.count(']') - if stripped_line_excld_quote.count('(') + stripped_line_excld_quote.count('[') < \ - stripped_line_excld_quote.count(')') + stripped_line_excld_quote.count(']'): - unbalanced_brackets -= 1 - if readwrite_line: - unbalanced_brackets += 1 - elif stripped_line_excld_quote.count('(') + stripped_line_excld_quote.count('[') > \ - stripped_line_excld_quote.count(')') + stripped_line_excld_quote.count(']'): - unbalanced_brackets += 1 - - - # Detect end of do loop, if statement, or where statement - if re.match(r'^\s*end\s*(do|if|where|select)\b', stripped_line, re.IGNORECASE): - expected_indent -= loop_conditional_indent - - # Detect else statements in if and where blocks, can be "PATTERN", "PATTERN\s*if", or "PATTERN\s*where" - if inside_loop_conditional and re.match(r'^\s*else\s*(if|where)?\b', stripped_line, re.IGNORECASE): - prior_indent = expected_indent - expected_indent -= loop_conditional_indent - specifier_line = True - - - # Detect case, type, and rank statements within select, can be "PATTERN(", "PATTERN (" or "PATTERN default" - if ( inside_select and re.match(r'^\s*(case|class is|type is|rank)\s*\(', stripped_line, re.IGNORECASE) ) or \ - ( inside_select and re.match(r'^\s*(case|class|rank)\s+default\b', stripped_line, re.IGNORECASE) ): - prior_indent = expected_indent - expected_indent -= loop_conditional_indent - specifier_line = True - - # Detect if contains line - if re.match(r'^\s*contains\b', stripped_line, re.IGNORECASE): - prior_indent = expected_indent - specifier_line = True - if inside_derived_type: - expected_indent -= loop_conditional_indent - 1 - else: - expected_indent -= module_program_indent - - # Detect end of block block - if re.match(r'^\s*end\s*block\b', stripped_line, re.IGNORECASE): - expected_indent -= procedure_indent - - # Detect end of associate block - if re.match(r'^\s*end\s*associate\b', stripped_line, re.IGNORECASE): - expected_indent -= loop_conditional_indent - - # Detect end of interface block - if re.match(r'^\s*end\s*interface\b', stripped_line, re.IGNORECASE): - interface_block = False - expected_indent -= loop_conditional_indent - - # Detect end of derived type block - if inside_derived_type and re.match(r'^\s*end\s*type\b', stripped_line, re.IGNORECASE): - expected_indent -= loop_conditional_indent - inside_derived_type = False - - # Detect end of procedure block - if inside_procedure and re.match(r'^\s*end\s*(function|subroutine|procedure)\b', stripped_line, re.IGNORECASE): - expected_indent -= procedure_indent - inside_procedure = False - - # Detect end of module or program - if re.match(r'^\s*end\s*(module|program)\b', stripped_line, re.IGNORECASE): - expected_indent -= module_program_indent - - - - # Check actual indentation - actual_indent = len(stripped_line) - len(stripped_line.lstrip()) - if not check_if_match(actual_indent, expected_indent, continued_indent, continuation_line, line_num, file_path): - return False - - - # strip comments from end of line - stripped_line = re.sub(r'!.*', '', stripped_line).strip() - - if continuation_line: - continued_indent = expected_indent + unbalanced_brackets * continuation_indent - - # Check for line continuation character - if stripped_line.endswith('&'): - if not continuation_line: - continuation_line = True - # Set expected indentation for next line - continued_indent = expected_indent + continuation_indent - if unbalanced_brackets == 0: - unbalanced_brackets = 1 - else: - # If it was a continuation line, reset to normal expected indentation - if unbalanced_quotes: - print(f"Unbalanced quotes in {file_path}, line {line_num}") - return False - open_bracket_count = 0 - close_bracket_count = 0 - unbalanced_brackets = 0 - if continuation_line: - continuation_line = False - if inside_procedure_arguments: - inside_procedure_arguments = False - expected_indent += procedure_indent - if inside_associate_arguments: - inside_associate_arguments = False - expected_indent += loop_conditional_indent - if readwrite_line: - readwrite_line = False - - - # Reset from contains line - if not continuation_line and specifier_line: - specifier_line = False - expected_indent = prior_indent - - - # Detect module or program blocks (specifically avoid module procedure/function) - if re.match(r'^\s*module\b(?!\s+(procedure|function))', stripped_line, re.IGNORECASE) or \ - re.match(r'^\s*program\b', stripped_line, re.IGNORECASE): - expected_indent += module_program_indent - - # Detect procedure blocks, can be "module (function|subroutine|procedure)" or "(function|subroutine|procedure)" but not "procedure," or "procedure ::" - if re.match(r'^\s*(integer\s+|logical\s+)?(pure\s+)?(module\s+)?(recursive\s+)?(function|subroutine|procedure)\b', stripped_line, re.IGNORECASE) and \ - not re.match(r'^\s*(function|subroutine|procedure)\s*(,|::)', stripped_line, re.IGNORECASE) and \ - not ( interface_block and re.match(r'^\s*procedure\s+\w+,', stripped_line, re.IGNORECASE) ): - # print(stripped_line) - # print(re.match(r'^\s*(integer\s+)', stripped_line, re.IGNORECASE), stripped_line) - inside_procedure = True - if stripped_line.lower().endswith("&"): - inside_procedure_arguments = True - else: - expected_indent += procedure_indent - - - # Detect derived type block - if re.match(r'^\s*type\s*(::|,)', stripped_line, re.IGNORECASE): - expected_indent += loop_conditional_indent - inside_derived_type = True - - # Detect interface block, can be "abstract interface" or "interface" - if re.match(r'^\s*(abstract\s+)?interface\b', stripped_line, re.IGNORECASE): - interface_block = True - expected_indent += loop_conditional_indent - - # Detect associate block - if re.match(r'^\s*associate\b', stripped_line, re.IGNORECASE): - if stripped_line.lower().endswith("&"): - inside_associate_arguments = True - else: - expected_indent += loop_conditional_indent - - # Detect block block - if re.match(r'^\s*block\b', stripped_line, re.IGNORECASE): - expected_indent += procedure_indent - - # Detect do loop, and where statement with optional "NAME:" - if re.match(r'^\s*\w+\s*:\s*(do|where)\b', stripped_line, re.IGNORECASE) or \ - re.match(r'^\s*(do|where)\b', stripped_line, re.IGNORECASE): - expected_indent += loop_conditional_indent - inside_loop_conditional = True - - # Detect do concurrent linebreak statement with optional "NAME:" - if re.match(r'^\s*\w+\s*:\s*do\s+concurrent\b', stripped_line, re.IGNORECASE) or \ - re.match(r'^\s*do\s+concurrent\b', stripped_line, re.IGNORECASE): - inside_do_concurrent_limits = True - expected_indent -= loop_conditional_indent - inside_loop_conditional = False - - if inside_do_concurrent_limits and not continuation_line: - if stripped_line.lower().endswith(")"): - expected_indent += loop_conditional_indent - inside_do_concurrent_limits = False - inside_loop_conditional = True - - - # Detect "if RANDOM then" statement with optional "NAME:" - if re.match(r'^\s*\w*\s*:\s*if\s*\(.*\)\s*then\b', stripped_line, re.IGNORECASE) or \ - re.match(r'^\s*if\s*\(.*\)\s*then\b', stripped_line, re.IGNORECASE): - expected_indent += loop_conditional_indent - inside_loop_conditional = True - - # Detect line ends with "then" from unfinished if statement - if on_continued_if_line and not continuation_line: - if stripped_line.lower().endswith("then"): - expected_indent += loop_conditional_indent - on_continued_if_line = False - - # Detect if linebreak statement with optional "NAME:" - if continuation_line and \ - ( re.match(r'^\s*\w+\s*:\s*(if)\b', stripped_line, re.IGNORECASE) or \ - re.match(r'^\s*(if)\b', stripped_line, re.IGNORECASE) ): - on_continued_if_line = True - - # Detect select type, select case, and select rank - if re.match(r'^\s*select\s+(type|case|rank)\b', stripped_line, re.IGNORECASE): - expected_indent += loop_conditional_indent - inside_select = True - - # Detect read/write statement - if re.match(r'^\s*(read|write)\(\b', stripped_line, re.IGNORECASE): - readwrite_line = True - - - return success - - -def main(): - # Check directory of script - script_dir = os.path.dirname(os.path.abspath(__file__)) - os.chdir(script_dir+"/..") - - # Get list of .f90 and .F90 files from ../src/fortran and ../app - fortran_files = glob.glob("src/fortran/**/*.f90", recursive=True) + glob.glob("src/fortran/**/*.F90", recursive=True) - app_files = glob.glob("app/**/*.f90", recursive=True) + glob.glob("app/**/*.F90", recursive=True) - all_files = fortran_files + app_files - - # Check indentation of all files - success = True - for file_path in all_files: - if not check_indentation(file_path): - success = False - else: - print(f"{file_path} passed indentation check.") - - # Exit with error if any file failed indentation check - if not success: - sys.exit("Indentation check failed.") - else: - print("All files passed indentation check.") - -if __name__ == "__main__": - main() From 33d7a5fc521b93aa4c3b6f80505a96e50e80498c Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 15:07:00 +0100 Subject: [PATCH 19/34] Make parallel build default --- .github/workflows/python.yml | 30 ++++++++++++-------------- CMakeLists.txt | 41 ++++++++++++++++++++++++++++++------ 2 files changed, 48 insertions(+), 23 deletions(-) diff --git a/.github/workflows/python.yml b/.github/workflows/python.yml index aca4da8a..7bbe687f 100644 --- a/.github/workflows/python.yml +++ b/.github/workflows/python.yml @@ -27,7 +27,7 @@ concurrency: cancel-in-progress: false jobs: - build-and-test-python-debug: + build-and-test-python: environment: name: github-pages name: Build and test in debug mode @@ -38,18 +38,13 @@ jobs: os: [ubuntu-latest, macos-latest] python-version: [ "3.11", "3.12", "3.13" ] toolchain: - - {fortran-compiler: gcc, fc-version: 13} - # - {compiler: intel, version: '2024.1'} - # - {compiler: intel-classic, version: '2021.10'} - # exclude: - # - os: macos-latest - # toolchain: {compiler: intel, version: '2024.1'} - # - os: macos-latest - # toolchain: {compiler: intel-classic, version: '2021.10'} + - {fortran-compiler: gcc, fc-version: 14} + build_type: [Serial, Release] + steps: - name: checkout repo uses: actions/checkout@v4 - + - name: actions-setup-python ${{ matrix.python-version }} uses: actions/setup-python@v5 with: @@ -59,13 +54,13 @@ jobs: uses: jwlawson/actions-setup-cmake@v2.0.1 with: cmake-version: '3.24.x' - + - uses: fortran-lang/setup-fortran@v1 id: setup-fortran with: compiler: ${{ matrix.toolchain.fortran-compiler }} version: ${{ matrix.toolchain.fc-version }} - + - name: Install python dependencies run: | python --version @@ -75,14 +70,15 @@ jobs: python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps python -m pip install -r requirements.txt - - name: Compile + - name: Build and install Python package with CMAKE_BUILD_TYPE=${{ matrix.build_type }} + env: + CMAKE_BUILD_TYPE: ${{ matrix.build_type }} run: | cmake --version - python --version - ${{ env.FC }} --version - python -m pip install '.[ase]' + echo "Building with CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}" + python -m pip install ".[ase]" --config-settings="cmake.define.CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}" - - name: Test + - name: Run tests run: | ${{ env.FC }} --version python -m pytest diff --git a/CMakeLists.txt b/CMakeLists.txt index 794d5d89..8fa8b7b3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -38,7 +38,7 @@ set( LIB_NAME ${PROJECT_NAME} ) set( PROJECT_DESCRIPTION "Fortran neural network" ) set( PROJECT_URL "https://github.com/ExeQuantCode/raffle" ) -set( CMAKE_CONFIGURATION_TYPES "Release" "Parallel" "Serial" "Dev" "Debug" "Coverage" +set( CMAKE_CONFIGURATION_TYPES "Release" "Parallel" "Serial" "Dev" "Debug" "Debug_Serial" "Coverage" CACHE STRING "List of configurations types." ) set( CMAKE_BUILD_TYPE "Release" CACHE STRING "Select which configuration to build." ) @@ -218,20 +218,32 @@ set_target_properties(${PROJECT_NAME} PROPERTIES VERSION ${PROJECT_VERSION}) # set compile options based on different build configurations target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${OPTIMFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${MPFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") + +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${OPTIMFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") + target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${OPTIMFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${MPFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") + target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${DEVFLAGS}>") + target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${DEBUGFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${WARNFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${MPFLAGS}>") target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${DEBUGFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${WARNFLAGS}>") +target_compile_options(${PROJECT_NAME} PUBLIC "$<$:${PYTHONFLAGS}>") + # check if build is parallel -if (CMAKE_BUILD_TYPE MATCHES "Parallel*") +if (CMAKE_BUILD_TYPE MATCHES "Release*" OR CMAKE_BUILD_TYPE MATCHES "Parallel*" OR CMAKE_BUILD_TYPE MATCHES "Debug") message(STATUS "Building in parallel mode") # Find OpenMP and add OpenMP flags to compiler and linker - find_package(OpenMP REQUIRED) + find_package(OpenMP REQUIRED COMPONENTS Fortran) if(OpenMP_Fortran_FOUND) # Link OpenMP for your target (Fortran) @@ -248,12 +260,29 @@ if (BUILD_EXECUTABLE) target_link_libraries(${PROJECT_NAME}_executable PRIVATE ${PROJECT_NAME}) install(TARGETS ${PROJECT_NAME}_executable DESTINATION ${SKBUILD_PROJECT_NAME}/bin) set_target_properties(${PROJECT_NAME}_executable PROPERTIES Fortran_MODULE_DIRECTORY ${MODULE_DIR}) + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${OPTIMFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${MPFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${OPTIMFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${OPTIMFLAGS}>") target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${MPFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${DEVFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${DEBUGFLAGS}>") - target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${WARNFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${MPFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${DEBUGFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${WARNFLAGS}>") + target_compile_options(${PROJECT_NAME}_executable PUBLIC "$<$:${PYTHONFLAGS}>") + set_target_properties(${PROJECT_NAME}_executable PROPERTIES VERSION ${PROJECT_VERSION}) endif() @@ -375,7 +404,7 @@ if(BUILD_TESTS) endif() # add coverage compiler flags -if ( ( CMAKE_Fortran_COMPILER MATCHES ".*gfortran.*" OR CMAKE_Fortran_COMPILER MATCHES ".*gcc.*" ) AND +if ( ( CMAKE_Fortran_COMPILER MATCHES ".*gfortran.*" OR CMAKE_Fortran_COMPILER MATCHES ".*gcc.*" ) AND ( CMAKE_BUILD_TYPE MATCHES "Coverage" ) ) append_coverage_compiler_flags() @@ -419,4 +448,4 @@ if(BUILD_TESTS) add_dependencies(${test_name} copy_test_data) endforeach() -endif() \ No newline at end of file +endif() From de190a41f368b58ab39e29571d168eb4a4b1d6d9 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 15:25:09 +0100 Subject: [PATCH 20/34] Add example requirements --- example/python_pkg/requirements.txt | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 example/python_pkg/requirements.txt diff --git a/example/python_pkg/requirements.txt b/example/python_pkg/requirements.txt new file mode 100644 index 00000000..9cefbe69 --- /dev/null +++ b/example/python_pkg/requirements.txt @@ -0,0 +1,3 @@ +mace-torch==0.3.12 +chgnet==0.4.0 +joblib==1.4.2 From 9d6933f319d02aa2a53292a1444e5eb5afce920b Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 20:59:58 +0100 Subject: [PATCH 21/34] Fix tests --- test/test_evaluator_C.f90 | 4 ++-- test/test_viability.f90 | 24 +++++++++++++++++++----- 2 files changed, 21 insertions(+), 7 deletions(-) diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90 index 3fc2cf9c..2b0f6e0e 100644 --- a/test/test_evaluator_C.f90 +++ b/test/test_evaluator_C.f90 @@ -1,4 +1,4 @@ -program test_evaluator +program test_evaluator_C use raffle__io_utils use raffle__constants, only: real32, pi use raffle__misc_linalg, only: modu @@ -301,4 +301,4 @@ subroutine assert(condition, message, success) end if end subroutine assert -end program test_evaluator +end program test_evaluator_C diff --git a/test/test_viability.f90 b/test/test_viability.f90 index f49210d4..3a699cd1 100644 --- a/test/test_viability.f90 +++ b/test/test_viability.f90 @@ -83,11 +83,18 @@ subroutine test_get_gridpoints_and_viability(basis, success) [ ( 0.0_real32, i = 1, basis%nspec ) ] & ) call distribs_container%create([basis]) + call distribs_container%set_element_map( & + [ basis%spec(:)%name ] & + ) + call distribs_container%host_system%set(basis) + call distribs_container%host_system%set_element_map( & + distribs_container%element_info & + ) ! Call the function to test points = get_gridpoints_and_viability( & distribs_container, & - grid, bounds, & + grid, bounds, & basis_copy, & [ 1 ], & radius_list, & @@ -97,7 +104,7 @@ subroutine test_get_gridpoints_and_viability(basis, success) ! Check points exist call assert(size(points, 2) .gt. 0, "No viable gridpoints found.", success) - + ! Check number of points call assert( & size(points, 2) .lt. 1000, & @@ -106,7 +113,7 @@ subroutine test_get_gridpoints_and_viability(basis, success) ) ! Check number of points call assert( & - size(points, 2) .eq. 864, & + size(points, 2) .eq. 907, & "Incorrect number of gridpoints found.", & success & ) @@ -153,6 +160,13 @@ subroutine test_update_gridpoints_and_viability(basis, success) [ ( 0.0_real32, i = 1, basis%nspec ) ] & ) call distribs_container%create([basis]) + call distribs_container%set_element_map( & + [ basis%spec(:)%name ] & + ) + call distribs_container%host_system%set(basis) + call distribs_container%host_system%set_element_map( & + distribs_container%element_info & + ) ! Call the function to test points = get_gridpoints_and_viability( & @@ -186,7 +200,7 @@ subroutine test_update_gridpoints_and_viability(basis, success) ! Check number of points call assert( & - size(points, 2) .eq. 728, & + size(points, 2) .eq. 802, & "Incorrect number of gridpoints found.", & success & ) @@ -220,4 +234,4 @@ subroutine assert(condition, message, success) end if end subroutine assert -end program test_place_methods \ No newline at end of file +end program test_place_methods From b84ebadb99a17ecd77f9a4efc81b6cf04be6e49c Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 21:00:21 +0100 Subject: [PATCH 22/34] Fix parallel dependency for fpm --- fpm.toml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/fpm.toml b/fpm.toml index 8160bee7..3b622d43 100644 --- a/fpm.toml +++ b/fpm.toml @@ -11,6 +11,9 @@ suffixes = ["F90", "f90"] [library] source-dir="src/fortran" +[dependencies] +openmp = "*" + [fortran] implicit-typing = false implicit-external = false From f9aeefe51a1c7d2e2b37a4fac6560c261c749e6c Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 21:11:47 +0100 Subject: [PATCH 23/34] Remove deprecated script --- example/python_pkg/Si-Ge_learn/learn.py | 254 ------------------------ 1 file changed, 254 deletions(-) delete mode 100644 example/python_pkg/Si-Ge_learn/learn.py diff --git a/example/python_pkg/Si-Ge_learn/learn.py b/example/python_pkg/Si-Ge_learn/learn.py deleted file mode 100644 index 4697fdd8..00000000 --- a/example/python_pkg/Si-Ge_learn/learn.py +++ /dev/null @@ -1,254 +0,0 @@ -from mace.calculators import mace_mp -from raffle.generator import raffle_generator -from ase import build -from ase.optimize import FIRE -from ase.io import write -import numpy as np -import os -from joblib import Parallel, delayed - -import logging -logging.basicConfig(level=logging.DEBUG) - -# Function to relax a structure -def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): - # Check if the structure has already been processed - if i < num_structures_old: - return None, None, None - - # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") - inew = i - num_structures_old - atoms.calc = calc - - # Calculate and save the initial energy per atom - energy_unrlxd = atoms.get_potential_energy() / len(atoms) - print(f"Initial energy per atom: {energy_unrlxd}") - - # Optimise the structure if requested - if optimise_structure: - optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") - try: - optimizer.run(fmax=0.05, steps=100) - except Exception as e: - print(f"Optimisation failed: {e}") - return None, None, None - - # Save the optimised structure and its energy per atom - energy_rlxd = atoms.get_potential_energy() / len(atoms) - - # Get the distance matrix - distances = atoms.get_all_distances(mic=True) - - # Set self-distances (diagonal entries) to infinity to ignore them - np.fill_diagonal(distances, np.inf) - - # Check if the minimum non-self distance is below 1.5 - if distances.min() < 1.0: - print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") - return None, None, None - - if abs(energy_rlxd - energy_unrlxd) > 10.0: - print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") - return None, None, None - - return atoms, energy_unrlxd, energy_rlxd - - -if __name__ == "__main__": - - # set up the calculator - calc_params = { 'model': "../mace-mpa-0-medium.model" } - calc = mace_mp(**calc_params) - - # set up the hosts - hosts = [] - - Si_bulk = build.bulk("Si", crystalstructure="diamond", a=5.43) - Si_bulk.calc = calc - Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk) - Si_cubic = build.make_supercell(Si_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) - Ge_bulk = build.bulk("Ge", crystalstructure="diamond", a=5.65) - Ge_bulk.calc = calc - Ge_cubic = build.make_supercell(Ge_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) - Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk) - - Si_supercell = build.make_supercell(Si_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) - Ge_supercell = build.make_supercell(Ge_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) - - Si_surface = build.surface(Si_supercell, indices=(0, 0, 1), layers=2) - Ge_surface = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2) - - Si_slab = build.surface(Si_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) - Si_slab.calc = calc - Ge_slab = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) - Ge_slab.calc = calc - - host = build.stack(Si_surface, Ge_surface, axis=2, distance= 5.43/2 + 5.65/2) - cell = host.get_cell() - print("Host cell: ", host.get_cell()) - cell[2, 2] -= 3.8865 # (5.43 + 5.65) / 2 * 3/4 - host.set_cell(cell, scale_atoms=False) - - hosts.append(host) - - # set the parameters for the generator - generator = raffle_generator() - generator.distributions.set_element_energies( - { - 'Si': Si_reference_energy, - 'Ge': Ge_reference_energy, - } - ) - - # set energy scale - generator.distributions.set_kBT(0.2) - - # set the distribution function widths (2-body, 3-body, 4-body) - generator.distributions.set_width([0.04, np.pi/160.0, np.pi/160.0]) - - # set the initial database - initial_database = [Si_bulk, Ge_bulk] - generator.distributions.create(initial_database, deallocate_systems=False) - - # set the parameters for the generator - seed = 0 - - # check if the energies file exists, if not create it - energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" - energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" - - if os.path.exists(energies_rlxd_filename): - with open(energies_rlxd_filename, "w") as energy_file: - pass - else: - open(energies_rlxd_filename, "w").close() - - if os.path.exists(energies_unrlxd_filename): - with open(energies_unrlxd_filename, "w") as energy_file: - pass - else: - open(energies_unrlxd_filename, "w").close() - - # initialise the number of structures generated - iter = -1 - unrlxd_structures = [] - rlxd_structures = [] - num_structures_old = 0 - optimise_structure = True - # start the iterations, loop over the hosts, then repeat the process X times - for ival in range(40): - for host in hosts: - print("setting host") - generator.set_host(host) - generator.set_bounds([[0, 0, 0.34], [1, 1, 0.52]]) - - iter += 1 - print(f"Iteration {iter}") - - # generate the structures - generator.generate( - num_structures = 5, - stoichiometry = { 'Si': 16, 'Ge': 16 }, - seed = seed*1000+iter, - method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, - verbose = 0, - ) - - # print the number of structures generated - print("Total number of structures generated: ", generator.num_structures) - generated_structures = generator.get_structures(calc) - num_structures_new = len(generated_structures) - - # check if directory iteration[iter] exists, if not create it - iterdir = f"iteration{iter}/" - if not os.path.exists(iterdir): - os.makedirs(iterdir) - generator.print_settings(iterdir+"generator_settings.txt") - - # set up list of energies - energy_unrlxd = np.zeros(num_structures_new - num_structures_old) - energy_rlxd = np.zeros(num_structures_new - num_structures_old) - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") - # print(f"Structure {i} energy per unit area: {( generated_structures[num_structures_old + i].get_potential_energy() - Si_slab.get_potential_energy() - Ge_slab.get_potential_energy() ) / (2 * ( cell[0, 0] * cell[1, 1] ) )}") - unrlxd_structures.append(generated_structures[num_structures_old + i].copy()) - - # Start parallel execution - print("Starting parallel execution") - results = Parallel(n_jobs=5)( - delayed(process_structure)(i, generated_structures[i].copy(), num_structures_old, calc_params, optimise_structure, iteration=seed, calc=calc) - for i in range(num_structures_old, num_structures_new) - ) - - # Wait for all futures to complete - for j, result in enumerate(results): - generated_structures[j+num_structures_old], energy_unrlxd[j], energy_rlxd[j] = result - if generated_structures[j+num_structures_old] is None: - print("Structure failed the checks") - continue - rlxd_structures.append(generated_structures[j+num_structures_old].copy()) - print("All futures completed") - - # Remove structures that failed the checks - for j, atoms in reversed(list(enumerate(generated_structures))): - if j < num_structures_old: - continue - if atoms is None: - energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) - energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) - del generated_structures[j] - del unrlxd_structures[j] - del rlxd_structures[j] - generator.remove_structure(j) - num_structures_new = len(generated_structures) - - # write the structures to files - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {energy_rlxd[i]}") - # append energy per atom to the 'energies_unrlxd_filename' file - with open(energies_unrlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") - # append energy per atom to the 'energies_rlxd_filename' file - with open(energies_rlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") - - # update the distribution functions - print("Updating distributions") - generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) - - # print the new distribution functions to a file - print("Printing distributions") - generator.distributions.write_dfs(iterdir+"distributions.txt") - generator.distributions.write_2body(iterdir+"df2.txt") - generator.distributions.write_3body(iterdir+"df3.txt") - generator.distributions.write_4body(iterdir+"df4.txt") - generator.distributions.deallocate_systems() - - # update the number of structures generated - num_structures_old = num_structures_new - - - # Write the final distribution functions to a file - generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") - - # Read energies from the file - with open(energies_rlxd_filename, "r") as energy_file: - energies = energy_file.readlines() - - # Parse and sort the energies - energies = [line.strip().split() for line in energies] - energies = sorted(energies, key=lambda x: float(x[1])) - - # Write the sorted energies back to the file - with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: - for entry in energies: - energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") - - # Write the structures to files - write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) - write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) - print("All generated and relaxed structures written") - - print("Learning complete") \ No newline at end of file From b05a47a32aa2447732f29813173b77c20e19149d Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 21:18:18 +0100 Subject: [PATCH 24/34] Optimise viability grid creation --- docs/source/tutorials/parameters_tutorial.rst | 2 +- src/fortran/lib/mod_viability.f90 | 145 +++++++++++++----- 2 files changed, 109 insertions(+), 38 deletions(-) diff --git a/docs/source/tutorials/parameters_tutorial.rst b/docs/source/tutorials/parameters_tutorial.rst index 3f767da1..b39f2d06 100644 --- a/docs/source/tutorials/parameters_tutorial.rst +++ b/docs/source/tutorials/parameters_tutorial.rst @@ -105,7 +105,7 @@ Grid settings The grid settings are used to define the grid on which the generator operates. This grid is used for the placement of atoms in the host structure, specifically, the void and min methods. The grid spacing is the distance between grid points. -The grid offset is the displacement of grid points from the spatial origin (0,0,0). +The grid offset is the displacement of grid points from the cell origin (0,0,0) in fractional coordinates. .. code-block:: python diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90 index 99b2494c..baf5c11c 100644 --- a/src/fortran/lib/mod_viability.f90 +++ b/src/fortran/lib/mod_viability.f90 @@ -7,7 +7,7 @@ module raffle__viability use omp_lib #endif use raffle__constants, only: real32 - use raffle__misc_linalg, only: modu + use raffle__misc_linalg, only: modu, inverse_3x3 use raffle__geom_extd, only: extended_basis_type use raffle__dist_calcs, only: & get_min_dist_between_point_and_atom, get_min_dist @@ -64,46 +64,117 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & !! Grid scale and offset. real(real32), dimension(3) :: point !! Gridpoint. - real(real32), dimension(3,product(grid)) :: points_tmp + integer, dimension(3) :: idx_lw, idx_up, idx, extent, atom_idx + !! Gridpoint indices. + integer, dimension(3) :: grid_wo_bounds + !! Grid size of cell without bounds. + integer, dimension(:,:), allocatable :: idx_list !! Temporary list of gridpoints. + real(real32), dimension(3,3) :: grid_matrix + !! Grid conversion matrix. + logical, dimension(product(grid)) :: viable + !! Temporary list of boolean values for gridpoints. !--------------------------------------------------------------------------- - ! loop over all gridpoints in the unit cell and check if they are too ... - ! ... close to an existing atom. If they are, remove them from the list ... - ! ... of viable gridpoints + ! get the minimum radius for the gridpoints !--------------------------------------------------------------------------- - grid_scale = & - ( bounds(2,:) - bounds(1,:) ) / real(grid,real32) - offset = bounds(1,:) + grid_offset * grid_scale min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) + grid_scale = ( bounds(2,:) - bounds(1,:) ) / real(grid, real32) + grid_wo_bounds = nint( real(grid) / ( bounds(2,:) - bounds(1,:) ) ) + + + !--------------------------------------------------------------------------- + ! get the grid offset in the unit cell + ! i.e. the grid must perfectly intersect the + ! grid_offset fractional coordinate + !--------------------------------------------------------------------------- + offset = ( grid_offset - bounds(1,:) ) / grid_scale + offset = offset - nint(offset) + offset = bounds(1,:) + offset * grid_scale + + + !--------------------------------------------------------------------------- + ! get the extent of a sphere in terms of the grid + !--------------------------------------------------------------------------- + grid_matrix = transpose(inverse_3x3(basis%lat)) + extent = ceiling( [ & + sum( abs( grid_matrix(1,:) ) ), & + sum( abs( grid_matrix(2,:) ) ), & + sum( abs( grid_matrix(3,:) ) ) & + ] * min_radius * real(grid, real32) ) + + ! precompute sphere stencil num_points = 0 - grid_loop1: do i = 0, grid(1) - 1, 1 - grid_loop2: do j = 0, grid(2) - 1, 1 - grid_loop3: do k = 0, grid(3) - 1, 1 - point = offset + grid_scale * [ i, j, k ] - do is = 1, basis%nspec - atom_loop: do ia = 1, basis%spec(is)%num - do l = 1, size(atom_ignore_list,dim=2), 1 - if(all(atom_ignore_list(:,l).eq.[is,ia])) cycle atom_loop - end do - if( & - get_min_dist_between_point_and_atom( & - basis, & - point, & - [is,ia] & - ) .lt. & - min_radius & - ) cycle grid_loop3 - end do atom_loop - end do - num_points = num_points + 1 - points_tmp(:,num_points) = point - end do grid_loop3 - end do grid_loop2 - end do grid_loop1 - allocate(points( 4 + basis%nspec, num_points), source = 0._real32) - points(1:3,:) = points_tmp(1:3,1:num_points) + allocate(idx_list(1:3, product( extent * 2 + [ 1, 1, 1] ))) + do i = -extent(1), extent(1), 1 + do j = -extent(2), extent(2), 1 + do k = -extent(3), extent(3), 1 + point = matmul( [ i, j, k ] / real(grid,real32), basis%lat) + if ( norm2(point) .lt. min_radius ) then + num_points = num_points + 1 + idx_list(:, num_points) = [ i, j, k] + end if + end do + end do + end do + + !--------------------------------------------------------------------------- + ! apply stencil to exclude gridpoints too close to atoms + !--------------------------------------------------------------------------- + viable = .true. +!$omp parallel do default(shared) private(i,is,ia,l,atom_idx,idx) + do is = 1, basis%nspec + atom_loop: do ia = 1, basis%spec(is)%num + do l = 1, size(atom_ignore_list,dim=2), 1 + if(all(atom_ignore_list(:,l).eq.[is,ia])) cycle atom_loop + end do + + ! get the atom position in terms of the grid indices + atom_idx = & + nint( ( basis%spec(is)%atom(ia,1:3) - offset )/ grid_scale ) + + ! if any one of the indicies is always outside of the grid, skip + idx_lw = atom_idx - extent + idx_lw = modulo( idx, grid_wo_bounds ) + idx_up = atom_idx + extent + idx_up = modulo( idx, grid_wo_bounds ) + do i = 1, 3 + if( & + idx_lw(i) .gt. grid(i) .and. idx_up(i) .lt. grid(i) & + ) cycle atom_loop + end do + +!$omp parallel do default(shared) private(i,idx) + do i = 1, num_points + idx = idx_list(:,i) + atom_idx + idx = modulo( idx, grid_wo_bounds ) + if( any( idx .ge. grid ) ) cycle + viable( & + idx(3) * grid(2) * grid(1) + & + idx(2) * grid(1) + & + idx(1) + 1 & + ) = .false. + end do +!$omp end parallel do + end do atom_loop + end do +!$omp end parallel do + + !--------------------------------------------------------------------------- + ! get the viable gridpoints in the unit cell + !--------------------------------------------------------------------------- + num_points = count(viable) + allocate( points( 4 + basis%nspec, num_points) ) + j = 0 + do i = 1, size(viable) + if(.not. viable(i)) cycle + j = j + 1 + idx(1) = mod( i - 1, grid(1) ) + idx(2) = mod( ( i - 1 ) / grid(1), grid(2) ) + idx(3) = ( i - 1 ) / ( grid(1) * grid(2) ) + points(1:3,j) = offset + grid_scale * real(idx, real32) + end do !--------------------------------------------------------------------------- @@ -115,8 +186,8 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & points(4,i) = & modu( get_min_dist(& basis, [ points(1:3,i) ], .false., & - ignore_list = atom_ignore_list) & - ) + ignore_list = atom_ignore_list & + ) ) points(4+is,i) = & evaluate_point( distribs_container, & points(1:3,i), species_index_list(is), basis, & @@ -136,7 +207,7 @@ subroutine update_gridpoints_and_viability( & species_index_list, & atom, radius_list, atom_ignore_list & ) - !! Update the list of viable gridpoints and their viability for each + !! Update the list of viable gridpoints and their viability for each !! species. !! !! This subroutine updates the viability of all viable gridpoints. From 597ac08cc51c95b3e2451ec651139960b56c88de Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 21:46:47 +0100 Subject: [PATCH 25/34] Update parallel install --- .github/workflows/cmake.yml | 26 +++++++++++++--------- .github/workflows/fpm.yml | 20 ++++++++++++----- .github/workflows/publish-to-test-pypi.yml | 7 ++++++ .github/workflows/python.yml | 4 ++++ CMakeLists.txt | 2 +- 5 files changed, 42 insertions(+), 17 deletions(-) diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml index b4a33caf..0e2e9a8f 100644 --- a/.github/workflows/cmake.yml +++ b/.github/workflows/cmake.yml @@ -48,7 +48,7 @@ jobs: steps: - name: checkout repo uses: actions/checkout@v4 - + - name: actions-setup-python ${{ matrix.python-version }} uses: actions/setup-python@v5 with: @@ -58,18 +58,18 @@ jobs: uses: jwlawson/actions-setup-cmake@v2.0.1 with: cmake-version: '3.24.x' - + - uses: fortran-lang/setup-fortran@v1 id: setup-fortran with: compiler: ${{ matrix.toolchain.fortran-compiler }} version: ${{ matrix.toolchain.fc-version }} - + - name: Install gcovr run: | pip --version pip install gcovr - + - name: Install python dependencies run: | python --version @@ -77,6 +77,10 @@ jobs: python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps python -m pip install -r requirements.txt + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + - name: Compile run: | cmake --version @@ -92,7 +96,7 @@ jobs: run: | ${{ env.FC }} --version ctest - + build-and-test-cmake-release: environment: name: github-pages @@ -115,7 +119,7 @@ jobs: steps: - name: checkout repo uses: actions/checkout@v4 - + - name: actions-setup-python ${{ matrix.python-version }} uses: actions/setup-python@v5 with: @@ -125,13 +129,13 @@ jobs: uses: jwlawson/actions-setup-cmake@v2.0.1 with: cmake-version: '3.24.x' - + - uses: fortran-lang/setup-fortran@v1 id: setup-fortran with: compiler: ${{ matrix.toolchain.fortran-compiler }} version: ${{ matrix.toolchain.fc-version }} - + - name: Install python dependencies run: | python --version @@ -139,6 +143,10 @@ jobs: python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps python -m pip install -r requirements.txt + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + - name: Compile run: | cmake --version @@ -154,5 +162,3 @@ jobs: run: | ${{ env.FC }} --version ctest - - \ No newline at end of file diff --git a/.github/workflows/fpm.yml b/.github/workflows/fpm.yml index 66b5d407..b734d205 100644 --- a/.github/workflows/fpm.yml +++ b/.github/workflows/fpm.yml @@ -23,7 +23,7 @@ permissions: concurrency: group: fpm cancel-in-progress: false - + jobs: build-and-test-fpm-debug: environment: @@ -53,12 +53,16 @@ jobs: with: compiler: ${{ matrix.toolchain.compiler }} version: ${{ matrix.toolchain.version }} - + - uses: fortran-lang/setup-fpm@v5 id: setup-fpm with: fpm-version: "v0.10.0" - + + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + - name: Compile run: | ${{ env.FC }} --version @@ -91,18 +95,22 @@ jobs: steps: - name: checkout repo uses: actions/checkout@v4 - + - uses: fortran-lang/setup-fortran@v1 id: setup-fortran with: compiler: ${{ matrix.toolchain.compiler }} version: ${{ matrix.toolchain.version }} - + - uses: fortran-lang/setup-fpm@v5 id: setup-fpm with: fpm-version: "v0.10.0" + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + - name: Compile run: | ${{ env.FC }} --version @@ -111,4 +119,4 @@ jobs: - name: Test run: | ${{ env.FC }} --version - fpm test --profile release --compiler ${{ env.FC }} \ No newline at end of file + fpm test --profile release --compiler ${{ env.FC }} diff --git a/.github/workflows/publish-to-test-pypi.yml b/.github/workflows/publish-to-test-pypi.yml index c4df2aae..cb3a6995 100644 --- a/.github/workflows/publish-to-test-pypi.yml +++ b/.github/workflows/publish-to-test-pypi.yml @@ -88,6 +88,13 @@ jobs: compiler: ${{ matrix.toolchain.fortran-compiler }} version: ${{ matrix.toolchain.fc-version }} + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + + - name: Install OpenMP runtime (macOS only) + if: runner.os == 'macOS' + run: brew install libomp - name: Install python dependencies run: | diff --git a/.github/workflows/python.yml b/.github/workflows/python.yml index 7bbe687f..1a3ae81d 100644 --- a/.github/workflows/python.yml +++ b/.github/workflows/python.yml @@ -70,6 +70,10 @@ jobs: python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps python -m pip install -r requirements.txt + - name: Install OpenMP runtime (Linux only) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y libgomp1 + - name: Build and install Python package with CMAKE_BUILD_TYPE=${{ matrix.build_type }} env: CMAKE_BUILD_TYPE: ${{ matrix.build_type }} diff --git a/CMakeLists.txt b/CMakeLists.txt index 8fa8b7b3..6cb9a642 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -146,7 +146,7 @@ set(FASTFLAGS "") if (CMAKE_Fortran_COMPILER MATCHES ".*gfortran.*" OR CMAKE_Fortran_COMPILER MATCHES ".*gcc.*") message(STATUS "Using gfortran compiler") set(PPFLAGS -cpp) - set(MPFLAGS -fopenmp -floop-parallelize-all -ftree-parallelize-loops=32) + set(MPFLAGS -fopenmp -lgomp -floop-parallelize-all -ftree-parallelize-loops=32) set(WARNFLAGS -Wall) set(DEVFLAGS -g -fbacktrace -fcheck=all -fbounds-check -Og) set(DEBUGFLAGS -fbounds-check) From 4f648fd3df8185fad014409a4bfe793fa4f18950 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 21:58:34 +0100 Subject: [PATCH 26/34] Temporarily remove format checker action --- .github/workflows/formatting.yml | 124 +++++++++++++++---------------- 1 file changed, 62 insertions(+), 62 deletions(-) diff --git a/.github/workflows/formatting.yml b/.github/workflows/formatting.yml index 8d20f5c8..810c16d4 100644 --- a/.github/workflows/formatting.yml +++ b/.github/workflows/formatting.yml @@ -1,62 +1,62 @@ -name: format-checker - -on: - push: - branches: - - main - paths: - - ".github/workflows/formatting.yml" - - "**.f90" - - "**.F90" - pull_request: - branches: - - main - - development - types: - - opened - - synchronize - paths: - - ".github/workflows/formatting.yml" - - "**.f90" - - "**.F90" - workflow_dispatch: - -permissions: - contents: read - pages: write - id-token: write - -concurrency: - group: formatting - cancel-in-progress: false - -jobs: - format-checker: - runs-on: ubuntu-latest - - steps: - - name: checkout repo - uses: actions/checkout@v4 - - - name: actions-setup-python - uses: actions/setup-python@v5 - with: - python-version: '3.12' - - - name: Install pre-commit - run: | - python -m pip install --upgrade pip - pip install pre-commit - - - name: Run pre-commit hooks - id: run_precommit - run: pre-commit run --all-files - continue-on-error: true - - - name: Comment on PR if pre-commit failed - if: github.event_name == 'pull_request' && steps.run_precommit.outcome != 'success' - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - run: | - gh pr comment ${{ github.event.pull_request.number }} --body "⚠️ The pre-commit format check failed. - Please run \`pre-commit run --all-files\` locally and fix any issues." +# name: format-checker + +# on: +# push: +# branches: +# - main +# paths: +# - ".github/workflows/formatting.yml" +# - "**.f90" +# - "**.F90" +# pull_request: +# branches: +# - main +# - development +# types: +# - opened +# - synchronize +# paths: +# - ".github/workflows/formatting.yml" +# - "**.f90" +# - "**.F90" +# workflow_dispatch: + +# permissions: +# contents: read +# pages: write +# id-token: write + +# concurrency: +# group: formatting +# cancel-in-progress: false + +# jobs: +# format-checker: +# runs-on: ubuntu-latest + +# steps: +# - name: checkout repo +# uses: actions/checkout@v4 + +# - name: actions-setup-python +# uses: actions/setup-python@v5 +# with: +# python-version: '3.12' + +# - name: Install pre-commit +# run: | +# python -m pip install --upgrade pip +# pip install pre-commit + +# - name: Run pre-commit hooks +# id: run_precommit +# run: pre-commit run --all-files +# continue-on-error: true + +# - name: Comment on PR if pre-commit failed +# if: github.event_name == 'pull_request' && steps.run_precommit.outcome != 'success' +# env: +# GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} +# run: | +# gh pr comment ${{ github.event.pull_request.number }} --body "⚠️ The pre-commit format check failed. +# Please run \`pre-commit run --all-files\` locally and fix any issues." From ce3b4cd445c8065f832cfc8b1272d1272a8b3680 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 22:28:36 +0100 Subject: [PATCH 27/34] Fix python unit tests --- CMakeLists.txt | 8 ++++++++ test/test_raffle.py | 23 +++++++++++++++++++---- 2 files changed, 27 insertions(+), 4 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 6cb9a642..107a7e13 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -365,6 +365,13 @@ if (BUILD_PYTHON) COMMENT "Copying raffle python files" ) + # If parallel build, need to add the parallel flag + if (CMAKE_BUILD_TYPE MATCHES "Release*" OR CMAKE_BUILD_TYPE MATCHES "Parallel*" OR CMAKE_BUILD_TYPE MATCHES "Debug") + set(GOMPFLAGS "-lgomp") + else() + set(GOMPFLAGS "") + endif() + # Create a Python module using f2py add_custom_command( OUTPUT ${F2PY_OUTPUT_FILE} @@ -373,6 +380,7 @@ if (BUILD_PYTHON) -m _${PROJECT_NAME} -I${MODULE_DIR} --f90flags="${PPFLAGS}" + ${GOMPFLAGS} --backend meson ${F90WRAP_FILE} -L${CMAKE_BUILD_DIR} diff --git a/test/test_raffle.py b/test/test_raffle.py index f931bdad..ab1c2e73 100644 --- a/test/test_raffle.py +++ b/test/test_raffle.py @@ -30,21 +30,36 @@ print(line) test_name = line.split()[0] test_names.append(test_name) +print("Test names: ", test_names) + +def uses_openmp(lib_path): + try: + out = subprocess.check_output(["nm", "-g", lib_path], text=True) + return "_GOMP_parallel" in out + except Exception: + return False def build_fortran_test(test_name): os.makedirs(temp_test_dir, exist_ok=True) # make using a fortran compiler # point to raffle's pip install include and lib to include during compilation - build_result = subprocess.run( - [ + if uses_openmp(os.path.join(lib_dir, "libraffle.dylib")): + compile_args = ["-fopenmp", "-lgomp"] + else: + compile_args = [] + + compile_list = [ fc, "-o", test_name+".o", "../../test/test_io_utils.f90", + " ".join(compile_args), "-I", include_dir, "-I", etc_dir, "-L", lib_dir, "-lraffle" - ], + ] + build_result = subprocess.run( + compile_list, cwd=temp_test_dir ) return build_result @@ -271,4 +286,4 @@ def test_fortran(self, test_name): self.assertEqual(run_result.returncode, 0) if __name__ == '__main__': - unittest.main() \ No newline at end of file + unittest.main() From c18a5d9a4c1d49f755a2c7358aa88e49f0e46167 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 22:36:06 +0100 Subject: [PATCH 28/34] Fix extension search --- test/test_raffle.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/test/test_raffle.py b/test/test_raffle.py index ab1c2e73..58a63f07 100644 --- a/test/test_raffle.py +++ b/test/test_raffle.py @@ -6,6 +6,7 @@ from ase import Atoms import subprocess +import platform fc = os.getenv("FORTRAN_COMPILER") @@ -15,6 +16,12 @@ etc_dir = os.path.join(dirname, "etc") lib_dir = os.path.join(dirname, "lib") +lib_ext = { + "Darwin": "dylib", + "Linux": "so" +}[platform.system()] +libraffle_path = os.path.join(lib_dir, f"libraffle.{lib_ext}") + with open("test/CMakeLists.txt", "r") as file: lines = file.readlines() @@ -44,7 +51,7 @@ def build_fortran_test(test_name): # make using a fortran compiler # point to raffle's pip install include and lib to include during compilation - if uses_openmp(os.path.join(lib_dir, "libraffle.dylib")): + if uses_openmp(libraffle_path): compile_args = ["-fopenmp", "-lgomp"] else: compile_args = [] From 78e53fe41a43c912ba416f9b78b91b2f75e77bfc Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 23:18:01 +0100 Subject: [PATCH 29/34] Fix python unit tests --- src/fortran/lib/mod_tools_infile.f90 | 7 +++---- test/test_raffle.py | 25 ++++++++++++++++++++----- 2 files changed, 23 insertions(+), 9 deletions(-) diff --git a/src/fortran/lib/mod_tools_infile.f90 b/src/fortran/lib/mod_tools_infile.f90 index 358f442e..5d7c4a19 100644 --- a/src/fortran/lib/mod_tools_infile.f90 +++ b/src/fortran/lib/mod_tools_infile.f90 @@ -1,4 +1,3 @@ -!!!############################################################################# module raffle__tools_infile !! This module contains a collection of tools for reading input files. !! @@ -20,7 +19,7 @@ module raffle__tools_infile public :: getline, rm_comments public :: assign_val, assign_vec - + interface assign_val procedure assignI, assignR, assignS, assignL end interface assign_val @@ -64,7 +63,7 @@ subroutine getline(unit, pattern, buffer) !! The pattern to grep for. character(*), intent(out) :: buffer !! The buffer to assign the line to. - + ! Local variables integer :: iostat !! input output status @@ -72,7 +71,7 @@ subroutine getline(unit, pattern, buffer) call grep(unit,pattern) backspace(unit) read(unit,'(A)',iostat=iostat) buffer - + end subroutine getline !############################################################################### diff --git a/test/test_raffle.py b/test/test_raffle.py index 58a63f07..3a345caa 100644 --- a/test/test_raffle.py +++ b/test/test_raffle.py @@ -17,8 +17,8 @@ lib_dir = os.path.join(dirname, "lib") lib_ext = { - "Darwin": "dylib", - "Linux": "so" + "Darwin": "a", + "Linux": "a" }[platform.system()] libraffle_path = os.path.join(lib_dir, f"libraffle.{lib_ext}") @@ -46,6 +46,20 @@ def uses_openmp(lib_path): except Exception: return False +def copy_data_files(): + # copy test/data directory to .temp_test/test/data + + data_dir = os.path.join(os.path.dirname(__file__), "data") + os.makedirs(os.path.join(temp_test_dir, "test/data"), exist_ok=True) + for file in os.listdir(data_dir): + if file.endswith(".cif") or file.endswith(".xyz") or file.endswith(".vasp") or file.startswith("POSCAR"): + src = os.path.join(data_dir, file) + dst = os.path.join(temp_test_dir, "test/data", file) + print(f"Copying {src} to {dst}") + with open(src, "rb") as fsrc: + with open(dst, "wb") as fdst: + fdst.write(fsrc.read()) + def build_fortran_test(test_name): os.makedirs(temp_test_dir, exist_ok=True) # make using a fortran compiler @@ -58,13 +72,13 @@ def build_fortran_test(test_name): compile_list = [ fc, "-o", test_name+".o", - "../../test/test_io_utils.f90", - " ".join(compile_args), + "../../test/test_"+test_name+".f90", "-I", include_dir, "-I", etc_dir, "-L", lib_dir, - "-lraffle" + "-lraffle", ] + compile_list += compile_args build_result = subprocess.run( compile_list, cwd=temp_test_dir @@ -285,6 +299,7 @@ def test_print_settings(self): class TestFortranUnits(unittest.TestCase): + copy_data_files() @parameterized.expand([(test_name) for test_name in test_names]) def test_fortran(self, test_name): build_result = build_fortran_test(test_name) From b63a52b314a44e161814ffffabce17549e8d22df Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Fri, 4 Apr 2025 23:29:45 +0100 Subject: [PATCH 30/34] Fix unit tests for linux --- test/test_raffle.py | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/test/test_raffle.py b/test/test_raffle.py index 3a345caa..33144c63 100644 --- a/test/test_raffle.py +++ b/test/test_raffle.py @@ -18,9 +18,12 @@ lib_ext = { "Darwin": "a", - "Linux": "a" + "Linux": "so" }[platform.system()] -libraffle_path = os.path.join(lib_dir, f"libraffle.{lib_ext}") +if platform.system() == "Darwin": + libraffle_path = os.path.join(lib_dir, f"libraffle.{lib_ext}") +else: + libraffle_path = raffle._raffle.__file__ with open("test/CMakeLists.txt", "r") as file: lines = file.readlines() @@ -41,8 +44,12 @@ def uses_openmp(lib_path): try: - out = subprocess.check_output(["nm", "-g", lib_path], text=True) - return "_GOMP_parallel" in out + if platform.system() == "Darwin": + out = subprocess.check_output(["nm", "-g", lib_path], text=True) + return "_GOMP_parallel" in out + else: + out = subprocess.check_output(["ldd", lib_path], text=True) + return "libgomp" in out except Exception: return False From a94e6d202aab26d9d6f1b63d8b5bd0b4875e39a7 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Sat, 5 Apr 2025 12:13:57 +0100 Subject: [PATCH 31/34] Delete action --- .github/workflows/formatting.yml | 62 -------------------------------- 1 file changed, 62 deletions(-) delete mode 100644 .github/workflows/formatting.yml diff --git a/.github/workflows/formatting.yml b/.github/workflows/formatting.yml deleted file mode 100644 index 810c16d4..00000000 --- a/.github/workflows/formatting.yml +++ /dev/null @@ -1,62 +0,0 @@ -# name: format-checker - -# on: -# push: -# branches: -# - main -# paths: -# - ".github/workflows/formatting.yml" -# - "**.f90" -# - "**.F90" -# pull_request: -# branches: -# - main -# - development -# types: -# - opened -# - synchronize -# paths: -# - ".github/workflows/formatting.yml" -# - "**.f90" -# - "**.F90" -# workflow_dispatch: - -# permissions: -# contents: read -# pages: write -# id-token: write - -# concurrency: -# group: formatting -# cancel-in-progress: false - -# jobs: -# format-checker: -# runs-on: ubuntu-latest - -# steps: -# - name: checkout repo -# uses: actions/checkout@v4 - -# - name: actions-setup-python -# uses: actions/setup-python@v5 -# with: -# python-version: '3.12' - -# - name: Install pre-commit -# run: | -# python -m pip install --upgrade pip -# pip install pre-commit - -# - name: Run pre-commit hooks -# id: run_precommit -# run: pre-commit run --all-files -# continue-on-error: true - -# - name: Comment on PR if pre-commit failed -# if: github.event_name == 'pull_request' && steps.run_precommit.outcome != 'success' -# env: -# GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} -# run: | -# gh pr comment ${{ github.event.pull_request.number }} --body "⚠️ The pre-commit format check failed. -# Please run \`pre-commit run --all-files\` locally and fix any issues." From d3ebeed626fa89211e84d4a9d002ea5e723059fb Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Sat, 5 Apr 2025 12:43:04 +0100 Subject: [PATCH 32/34] Reference parallel in install guide --- docs/source/install.rst | 55 ++++++++++++++++++++++++----- example/python_pkg/requirements.txt | 1 + 2 files changed, 48 insertions(+), 8 deletions(-) diff --git a/docs/source/install.rst b/docs/source/install.rst index aacf74fe..d231d72f 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -13,7 +13,7 @@ For the Python library, the easiest method of installation is to install it dire or .. code-block:: bash - + pip install 'raffle[ase]' Once this is done, RAFFLE is ready to be used. @@ -24,10 +24,6 @@ Alternatively, to install RAFFLE from source, follow the instructions below. RAFFLE can be installed in one of three ways; as a Python package, as a Fortran library, or as a standalone Fortran executable. All versions rely on the core Fortran code, with the Python package and standalone executable wrapping this code in a Python and Fortran interface, respectively. -.. note:: - Currently, RAFFLE is not available on any hosted package manager (e.g. PyPI, conda-forge or fpm), so you will need to download it manually from the Git repository. - - The code is hosted on `GitHub `_. This can be done by cloning the repository: @@ -41,7 +37,7 @@ This can be done by cloning the repository: Notes on the different versions of RAFFLE: - The Python package is the most user-friendly way to use RAFFLE, as it provides a high-level interface to the Fortran code and allows for easy implementation into existing workflows. - + - The Fortran library provides the same functionality as the Python package, but in Fortran instead, enabling slightly more (but not recommended) access to the underlying code. - The standalone executable enables the use of RAFFLE without any Python dependencies and no need to code, just editing of a parameter file. @@ -79,7 +75,23 @@ Installation using pip ----------------------- The easiest way to install RAFFLE is via pip. -Currently, the package is not available on PyPI, so you will need to install it from the source code. +The package is directly available via PyPI, so can be installed without downloading the repository. To do so, run: + +.. code-block:: bash + + pip install 'raffle[ase]' + +This will install the RAFFLE package and all its dependencies in the default location. +This is the recommended method of installation, as it is the easiest and most straightforward way to get started with RAFFLE. +By default, this will install the parallel version of RAFFLE. +To install the serial version of RAFFLE, include the ``--config-settings`` flag in the pip install command: +.. code-block:: bash + + pip install --upgrade raffle --config-settings="cmake.define.CMAKE_BUILD_TYPE=Serial" + + +Another option is to install RAFFLE from the source code, which is recommended if you want to use the latest version of RAFFLE or if you want to contribute to the development of RAFFLE. +To do this, you will need to clone the repository from GitHub. Once the library is cloned, navigate to the root directory of the repository and run: @@ -88,7 +100,12 @@ Once the library is cloned, navigate to the root directory of the repository and pip install --upgrade .[ase] -The optional ``[ase]`` flag is used to install the ASE interface, which is not required for the core functionality of RAFFLE, but is recommended +The optional ``[ase]`` flag is used to install the ASE interface, which is not required for the core functionality of RAFFLE, but is recommended (and examples rely on it). + +To install the serial version of RAFFLE, include the ``--config-settings`` flag in the pip install command: +.. code-block:: bash + + pip install --upgrade . --config-settings="cmake.define.CMAKE_BUILD_TYPE=Serial" .. note:: If you are installing RAFFLE on a computer where you do not have root access, you may need to add the ``--user`` flag to the above command. @@ -122,6 +139,16 @@ For Unix systems, this will typically be in: ~/.local/raffle +Like with the pip installation, this will install the parallel version of RAFFLE by default. +To install the serial version of RAFFLE, run the following commands: +.. code-block:: bash + + mkdir build + cd build + cmake [-DBUILD_PYTHON=On] -DBUILD_EXECUTABLE=Off -DCMAKE_BUILD_TYPE=Serial .. + make + make install + Fortran ======= @@ -155,6 +182,8 @@ This can also be set up as a dependency in your own fpm project by adding the fo [dependencies] raffle = { git = "https://github.com/ExeQuantCode/RAFFLE" } +The Fortran libray has openmp dependencies. + Installation using cmake ------------------------ @@ -182,6 +211,16 @@ To install the standalone executable, run: This will build the Fortran library and install it in the default location (``~/.local/raffle``). +The default installation is the parallel version of RAFFLE. +To install the serial version of RAFFLE, run the following commands: +.. code-block:: bash + + mkdir build + cd build + cmake -DBUILD_PYTHON=Off -DBUILD_EXECUTABLE=On -DCMAKE_BUILD_TYPE=Serial .. + make + make install + Installing on MacOS (Homebrew) ============================== diff --git a/example/python_pkg/requirements.txt b/example/python_pkg/requirements.txt index 9cefbe69..4bbb1399 100644 --- a/example/python_pkg/requirements.txt +++ b/example/python_pkg/requirements.txt @@ -1,3 +1,4 @@ mace-torch==0.3.12 chgnet==0.4.0 joblib==1.4.2 +ase>=3.23.0 From f71cfc458c666ba439eddcebd0f4973f0f81c877 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Sat, 5 Apr 2025 12:43:11 +0100 Subject: [PATCH 33/34] Update version number --- fpm.toml | 2 +- src/fortran/lib/mod_io_utils.F90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/fpm.toml b/fpm.toml index 3b622d43..1d20e09e 100644 --- a/fpm.toml +++ b/fpm.toml @@ -1,5 +1,5 @@ name = "raffle" -version = "1.0.0" +version = "1.0.1" author = "Ned Thaddeus Taylor" maintainer = "n.t.taylor@exeter.ac.uk" description = "A Fortran library and executable for structure prediction at material interfaces" diff --git a/src/fortran/lib/mod_io_utils.F90 b/src/fortran/lib/mod_io_utils.F90 index 48ff6c7b..cae6d338 100644 --- a/src/fortran/lib/mod_io_utils.F90 +++ b/src/fortran/lib/mod_io_utils.F90 @@ -7,7 +7,7 @@ module raffle__io_utils logical :: test_error_handling = .false. logical :: suppress_warnings = .false. - character(len=*), parameter :: raffle__version__ = "1.0.0" + character(len=*), parameter :: raffle__version__ = "1.0.1" private From d32a89c832193dda485543891d16f304eaaa2cb7 Mon Sep 17 00:00:00 2001 From: Ned Taylor Date: Sat, 5 Apr 2025 12:45:54 +0100 Subject: [PATCH 34/34] Fix formatting --- docs/source/install.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/source/install.rst b/docs/source/install.rst index d231d72f..74782de4 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -85,6 +85,7 @@ This will install the RAFFLE package and all its dependencies in the default loc This is the recommended method of installation, as it is the easiest and most straightforward way to get started with RAFFLE. By default, this will install the parallel version of RAFFLE. To install the serial version of RAFFLE, include the ``--config-settings`` flag in the pip install command: + .. code-block:: bash pip install --upgrade raffle --config-settings="cmake.define.CMAKE_BUILD_TYPE=Serial" @@ -103,6 +104,7 @@ Once the library is cloned, navigate to the root directory of the repository and The optional ``[ase]`` flag is used to install the ASE interface, which is not required for the core functionality of RAFFLE, but is recommended (and examples rely on it). To install the serial version of RAFFLE, include the ``--config-settings`` flag in the pip install command: + .. code-block:: bash pip install --upgrade . --config-settings="cmake.define.CMAKE_BUILD_TYPE=Serial" @@ -141,6 +143,7 @@ For Unix systems, this will typically be in: Like with the pip installation, this will install the parallel version of RAFFLE by default. To install the serial version of RAFFLE, run the following commands: + .. code-block:: bash mkdir build @@ -213,6 +216,7 @@ This will build the Fortran library and install it in the default location (``~/ The default installation is the parallel version of RAFFLE. To install the serial version of RAFFLE, run the following commands: + .. code-block:: bash mkdir build