32 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=8973.090547566071 stress="-0.6195246266307691 -0.07555484027384847 0.1209831013270437 -0.07555484027384847 -0.4840172146401606 0.06694983643190643 0.1209831013270437 0.06694983643190643 -0.5974987463626128" free_energy=8973.090547566071 pbc="F F F" Ds 21.04686304 21.06585123 21.07624498 -1022.74786324 -829.60174096 5.39530072 Ds 22.41598956 22.20615416 21.04303075 399.79913016 1042.81185618 -828.23232189 Ds 22.90774454 20.86565026 22.34638305 -1123.51324817 -1420.31128008 1243.30949939 Ds 21.15902669 22.82672965 22.72260520 -5914.29916617 -8477.84697372 3533.87454799 Ds 23.91796885 20.82088628 20.87186878 704.10556298 -270.92875255 -1070.75116812 Ds 25.43819732 22.21593684 20.92556860 285.30460553 -160.74075961 -286.83804781 Ds 25.48373895 21.00352005 22.61820715 75.29349457 -278.69074569 -178.28588554 Ds 23.66111527 22.48045312 22.42503034 906.10699297 554.01508678 811.73016186 Ds 20.91098705 23.90310929 21.40442715 -7254.39212193 188.77297816 -7083.32073737 Ds 22.18164055 25.31720651 21.38342419 2113.18580953 2938.22706384 -3818.94614075 Ds 22.15251682 23.93690538 22.34179579 14407.62873953 2511.07831886 3527.84802568 Ds 21.11870481 25.20869529 22.68726917 -3903.97611890 2766.28523293 2581.36335368 Ds 24.12296227 23.70214762 21.14748270 -845.58050917 700.99529259 -1458.23055572 Ds 25.48021340 25.50413793 21.16566530 2279.15589140 127.79072003 -1993.13322403 Ds 25.48973351 23.69446734 22.30639673 1283.19530692 -80.29688844 565.27842663 Ds 24.21071321 25.48885548 22.26097273 -2287.03799608 265.58684025 1837.48478079 Ds 21.00030928 21.04875046 24.01497405 -596.31705106 -1231.99450866 -1773.59918887 Ds 22.78686315 22.46295474 24.14793117 -289.58312887 -38.94219019 -408.02562440 Ds 22.28720896 20.96715113 25.36172195 1537.03176743 -1527.89796567 800.32058101 Ds 21.09501661 22.23350472 25.28891845 -1288.57768821 2345.46414344 1393.22058402 Ds 24.09311968 20.87637403 24.30715553 -666.98212449 -874.37838544 -260.50411594 Ds 25.38331163 22.20317956 24.17031618 2935.63412310 1910.20883488 -6621.20774585 Ds 25.55200689 21.28788649 25.50409735 1238.48348023 -2960.05341059 4021.32809512 Ds 24.32345309 22.67667694 25.31152411 -3453.23759030 1089.90743451 3202.54622955 Ds 21.14744137 23.99290386 24.21565175 -300.46189353 -148.46754488 471.31624977 Ds 22.21829477 25.70655342 24.12299873 6846.55068741 383.26959606 -5841.78452011 Ds 22.75195216 23.83444063 25.49407650 -320.08904352 286.89735369 459.35139199 Ds 21.11873360 25.70199770 25.20812844 -6376.94475353 231.09652415 6440.10135646 Ds 24.43713813 24.22730827 23.80144363 -776.02227153 -579.93809744 195.00341620 Ds 25.65898355 25.57239508 24.13672288 610.61700809 611.10479934 49.88423390 Ds 25.63358038 23.90302977 25.62721909 776.26143158 575.35320717 263.75844325 Ds 24.04063616 25.34011994 25.46967530 21.40853728 351.22396104 219.74459840