32 Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=344.0285051121198 stress="-7.956477756015507 -0.1866535097289489 0.1776814737957429 -0.1866535097289489 -7.983345730739783 0.16476625966202255 0.1776814737957429 0.16476625966202255 -7.549506454942846" free_energy=344.0285051121198 pbc="F F F" Zr 0.00601457 0.12771106 0.02805905 -44.68663448 -53.99469018 -30.49581290 Zr 1.28502229 1.37522639 0.04683757 15.87005435 18.26199977 -102.24970731 Zr 1.81673339 0.18292312 1.50795275 -52.46496671 -83.68803171 -10.46821338 Zr 0.21547056 1.51635763 1.32763670 -100.92363639 -6.85327133 4.63205959 Ni 2.70164972 0.04797327 0.15944719 29.76849068 -40.46513489 -65.92214395 Zr 4.75900491 1.32623616 0.25685297 48.09674094 -1.77114846 -48.28652310 Ni 4.21574623 0.12784938 1.43372255 18.23226873 -54.43010831 -3.11715302 Zr 2.98887480 1.73666665 1.06157622 19.75653180 -60.33468042 12.66823200 Ni 0.01942903 3.08667877 0.20408111 -19.46761664 11.73655473 -23.87567372 Ni 1.78843096 4.45887194 0.03691384 -21.49125013 21.08049996 -29.64362383 Ni 1.38657932 3.07736569 1.72577322 -26.36816276 85.94990931 -43.73191046 Zr 0.14977756 4.59364432 1.71240473 -34.53273904 45.02276013 -9.40176761 Zr 3.03273964 3.07675992 0.29497883 -23.88063274 29.37925328 -115.73962283 Zr 4.29599801 4.31113270 0.29119256 61.24253995 68.75575314 -61.49863122 Ni 4.30691229 3.09815567 1.44564997 81.38907010 -12.78325674 35.45138232 Ni 2.99547590 4.49214527 1.44807718 -12.82333691 60.79013928 32.35658627 Zr 0.19215061 0.16717744 3.14995810 -46.39807986 -55.64604135 9.89985377 Zr 1.25491735 1.66523617 2.88290997 33.03877887 -65.50346910 49.57093613 Ni 1.37846166 0.18360837 4.62919136 35.51152012 -34.52108447 15.93831532 Ni 0.14592855 1.32706660 4.70359985 -37.29423189 28.79638062 21.21366773 Zr 2.75068542 0.15154029 2.78973682 37.53365233 -53.68904134 66.93012129 Zr 4.79811016 1.32296409 2.60551958 46.57523883 9.04969249 18.67349704 Zr 4.49582161 0.05926218 4.22754451 19.01947768 -27.05956234 27.37196782 Ni 3.23715536 1.52704010 4.28209294 -17.32856278 -24.59516071 30.27447194 Zr 0.20470050 2.77493780 3.12749873 -117.27666849 51.65205475 51.00940308 Ni 1.29506392 4.61781300 3.43568378 20.00992288 52.99567534 -51.79869967 Ni 1.71338862 3.01194835 4.20918501 -38.53904300 -30.77923625 82.88617251 Ni 0.25219415 4.35324247 4.57924967 -48.52887425 -1.99827214 53.41117835 Ni 2.78416794 2.90870368 2.93395902 72.91216829 32.21638695 19.41458059 Zr 4.46177622 4.41413158 2.89707300 28.81474827 32.44992773 21.99600319 Ni 4.40938640 2.81573811 4.28877715 32.92249212 22.65580681 13.39776367 Ni 2.79596609 4.30160481 4.45639257 41.31074014 37.31939545 29.13329039