64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=31.037049350242157 stress="-0.0008641839851721791 4.430852098213139e-05 -0.0007312985145763839 4.430852098213139e-05 -0.0008828722502597521 6.809867616727985e-05 -0.0007312985145763839 6.809867616727985e-05 -0.0009964912612904706" free_energy=31.037049350242157 pbc="F F F" Fe 35.22086729 34.98310996 34.77096654 -4.43032297 -4.25203307 -6.23916809 Fe 36.15142137 35.93572417 35.98055861 -3.03919263 -14.30792518 18.35027966 Fe 36.67756578 37.22516294 35.23402360 6.70548357 19.33641606 -10.90185341 Fe 38.60714772 38.38846909 36.18004449 -8.70275244 2.60333072 -13.04851411 Fe 37.66099888 35.43120791 38.14671993 -49.82030421 -18.43126661 -29.56840424 Fe 38.78275119 35.88656467 38.85899891 45.52628645 24.96622018 25.84640107 Fe 34.86273032 37.66171571 38.07174639 0.77965800 0.58992533 -1.24772958 Fe 36.55604684 39.07636534 38.99475015 -32.76912080 86.14179697 -48.98578245 Fe 40.05873752 35.10223056 35.25284888 1.29031839 1.03603419 -0.49722978 Fe 41.57116719 36.00454661 36.78983070 -4.12818684 2.50205310 -3.77038098 Fe 42.51432400 36.93324962 34.69615509 -1.35186149 -0.71051749 0.75839107 Fe 43.42712388 38.91385061 36.22088890 3.82293584 -5.54663585 -5.72298509 Fe 42.73578848 35.79150318 38.24752218 -51.21137420 -22.12061727 -16.84548854 Fe 43.94092265 36.28827392 38.75986480 55.35590483 21.26928263 21.61614978 Fe 39.59592731 38.07886991 37.48008817 -2.37752251 -4.54258296 0.77658111 Fe 40.62053955 38.32819731 38.74879789 12.77953267 -0.48659066 10.69167234 Fe 34.82624793 39.49365118 35.42673195 -9.07481830 -10.88908482 -7.02270087 Fe 35.82447290 40.48365875 36.32972720 9.48693022 9.86571770 9.07194757 Fe 37.04272155 42.62085647 34.71585688 -1.20057128 -0.12183054 1.78365826 Fe 38.61643991 43.32327578 36.40123177 -42.20282491 23.37407085 -27.16066221 Fe 37.95366604 40.22421110 37.43318260 -4.44263615 -1.67900364 -3.46088408 Fe 39.18297782 41.03855533 38.54078463 6.78630961 3.82080771 3.35040475 Fe 35.23453568 43.29747839 37.16108406 0.64025197 -0.97963788 -2.57387111 Fe 36.27203080 43.30690388 39.11824152 -4.47764177 3.34970220 0.78443956 Fe 40.72592795 39.95691584 34.70374204 1.69018025 -1.07235794 1.50845369 Fe 42.02950833 41.12475624 36.22392148 -16.94303975 48.91743685 -38.31393108 Fe 42.12348886 43.07934823 34.84716767 -1.05770887 -0.33059029 0.04475589 Fe 43.48230473 43.41110275 36.62701071 -0.62135905 -1.35810882 1.88685179 Fe 42.42080033 40.09122498 37.07979447 10.03659971 -42.48626497 43.28604469 Fe 43.52852024 41.29193439 38.47251254 0.82293247 0.65310059 -0.57050659 Fe 39.66448343 42.68403127 37.11226018 42.90255551 -24.77815978 27.34589931 Fe 40.97555741 43.73320924 39.13407115 -15.50860857 4.90336459 -4.63856285 Fe 34.65654452 35.45747797 39.97069233 0.78709579 0.30520241 0.47669367 Fe 36.50657936 36.42435429 41.02401715 1.87331038 2.97101979 -5.47765141 Fe 37.00297454 37.99791377 39.62151619 35.86551856 -83.67067818 46.75522393 Fe 38.77234072 38.68613018 41.43796857 -1.79606359 -5.52369663 8.32190248 Fe 36.83462511 35.19609263 42.46322326 -0.21130939 -3.66839724 2.86471948 Fe 38.64096164 35.89741475 43.69480924 -5.14799796 -3.73213755 2.47276373 Fe 35.00811505 38.24481653 42.89302117 -12.98094024 -11.50855452 -9.81275623 Fe 36.10532765 39.23422129 43.54655608 4.69298046 7.23365194 14.96766947 Fe 39.53100435 35.07327613 40.32427134 3.48239298 -3.06433254 7.96574450 Fe 41.48837336 36.00831489 41.43404765 -15.24392007 30.07620214 -14.62653680 Fe 42.84911873 37.69155341 40.03246593 -4.17990184 -4.03692834 -6.39169837 Fe 43.44382035 38.66657240 41.45000670 1.10280757 4.65664545 8.97602585 Fe 42.20384740 34.85081933 42.03810700 15.68463210 -28.24314305 14.89386277 Fe 43.83127293 35.71206028 43.58587175 -1.54155694 0.22740336 -1.37623669 Fe 40.07818382 36.91839384 43.08790297 6.00972579 3.32717670 -3.11952728 Fe 41.22478383 39.21689787 43.75234525 3.10541826 -1.06904996 -2.19608901 Fe 34.74337686 39.85362037 40.18467774 -7.23777172 -14.67950309 -1.20549000 Fe 35.46691157 41.32905582 40.50773197 9.57648880 8.03606402 -3.80614823 Fe 37.64811637 42.21827495 39.80335328 2.93021880 -7.72066554 0.84708724 Fe 38.43823994 43.75163630 40.87827378 0.41290781 2.12862904 2.60811119 Fe 37.36102597 39.94186987 42.58418582 6.97166298 6.41593087 -7.55123894 Fe 39.67333567 40.58817506 43.48889350 -1.77258874 -0.04275225 -0.31317412 Fe 35.10370114 42.39277869 41.93558816 -1.81964885 2.87392703 2.08619292 Fe 36.27149240 43.36231771 43.26228407 3.31872046 1.86112934 0.78226244 Fe 39.21732416 39.40722638 39.88373188 -0.87807903 4.70190155 -6.70016136 Fe 40.89974943 41.22892384 41.12165250 16.32309946 -31.47870819 -35.89591534 Fe 42.34497277 43.00001753 39.71375535 13.32007610 -7.66631540 6.10901139 Fe 43.51765695 43.64801282 41.75079291 -1.10880517 -2.44008229 1.52882250 Fe 42.90339659 40.57989061 42.64934966 -55.63295592 -29.70305623 -106.40490186 Fe 43.47830542 40.92463545 43.76389062 53.69638778 31.60551203 104.30870954 Fe 40.39757659 42.11536967 42.13716159 -15.25132386 33.12888501 33.29466155 Fe 41.48994638 43.98890137 43.70522108 0.38338652 -0.53733156 -0.91521451