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=13945.601226392386 stress="-0.818315164550419 0.03577303019560295 -0.007741423196276671 0.03577303019560295 -0.8422961834841616 0.05258406367205759 -0.007741423196276671 0.05258406367205759 -0.8421040338902782" free_energy=13945.601226392386 pbc="F F F" I 21.02851723 20.88532137 21.08894785 -1073.99139709 -779.66400469 -499.00498283 I 22.22508857 22.32745872 21.23844060 2485.64704682 -382.82033084 -1862.40068370 I 22.47191770 20.97644943 22.38739394 2101.10977021 -1747.79003660 129.49985105 I 21.27311124 22.76773056 22.76722750 -1277.80537002 -294.95841499 -798.47276912 I 24.29456102 20.91673138 21.23459465 -1258.01519104 -1100.78310903 -1597.13725279 I 25.44637518 22.45896149 21.01966263 1157.06032274 300.43271489 -1250.26636511 I 25.26581471 21.33354059 22.68081575 2799.80033429 -2862.86163422 -2718.04522619 I 24.12405073 22.73288132 22.33147265 -6190.83182907 -3758.72053162 -70.55303822 I 21.21284640 23.73061470 21.05512392 -1887.87526883 2037.01449418 -1270.52101277 I 22.56307310 25.59544328 21.29233329 2021.08757277 2505.58143944 -3389.44470252 I 22.54748218 24.28814432 22.46764050 6280.86521027 -6052.32945874 746.45244446 I 21.24451447 25.24229919 22.36519249 -8087.07687766 6030.20465301 -1435.38779211 I 24.26855863 24.34502058 20.95500598 -1897.01897457 -991.17020425 -1741.41904692 I 25.61673032 25.46832629 21.28968006 1687.34641933 1561.12824468 -34.26702661 I 25.25629234 23.88976751 22.46880060 6973.05187808 2407.14757927 1000.03046990 I 24.17257923 25.21710157 22.77632726 -2562.33549736 5564.62291596 -5999.40308908 I 21.23582380 21.18083354 23.64322469 -1867.53588269 -1430.43670032 1894.39843261 I 22.50945867 22.63604867 24.24341925 1857.84265418 -582.90260338 -2007.58416903 I 22.43498621 21.00962102 25.33091240 368.82893880 -1184.84962934 525.06468463 I 21.18187254 22.45261592 25.43427816 -2380.65581940 -442.48682625 1440.47879462 I 24.15165236 21.22803184 23.99694561 -4263.01011156 -1074.76865101 -2508.54173414 I 25.72808768 22.44943873 23.89080859 1467.95089218 2425.40042167 2539.14976245 I 25.12958804 20.86226501 25.33202087 3340.64614430 -2442.54301693 3083.79041473 I 24.08675528 22.31550818 25.38961996 -706.86848027 2908.39037839 2171.29978872 I 21.25850264 24.25887220 23.76151150 -3011.16235254 -1778.68088562 1979.72011303 I 22.42561606 25.60484537 24.14024060 1560.27753800 2516.12585233 -1009.00233768 I 22.12801486 24.06302862 25.29531674 3157.43131937 -1346.10563823 3248.51915623 I 21.03565267 25.37560427 25.26336510 -3703.09639938 3050.59628155 1754.92077711 I 23.78076782 24.26733980 24.07436666 -1383.82888844 -5134.40539323 3085.27740986 I 25.34465134 25.26861130 23.99382625 4105.90979029 1072.88385584 2295.37814250 I 25.59291310 24.26368010 25.70175051 392.41510052 -439.44658084 436.13096613 I 24.00906357 25.45387127 25.40786570 -206.16259224 1448.19481891 1861.34002079