108 Lattice="10.451607721186232 0.0 0.0 0.0 10.451607721186232 0.0 0.0 0.0 10.451607721186232" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.26917452838336 stress="-0.02749213077938665 -0.0016379747049187446 0.0008321378043954804 -0.0016379747049187446 -0.03466556497432359 -0.00385432872223373 0.0008321378043954804 -0.00385432872223373 -0.04077546911089088" free_energy=-322.26917452838336 pbc="F F F" Fe 0.02155650 0.03163644 0.00826739 0.38774515 0.65928896 0.66522805 Fe 1.73480862 1.75248522 0.03873042 0.81785015 -0.60416810 -0.44668551 Fe 1.74779758 0.02535605 1.77500151 -0.14335726 -0.39397992 -0.96597169 C 0.03304784 1.78492669 1.75546459 -1.11299729 -1.66848319 -1.35018699 C 3.47228956 0.03278549 0.05081883 -0.39344315 -0.71492730 -0.18744316 C 5.19349571 1.75862051 0.03546196 1.28565408 0.22616067 -0.35743935 Fe 5.24249865 0.01687870 1.75120526 -0.55753896 -0.15851701 -0.06076498 Fe 3.47859409 1.72744288 1.78808104 0.67397589 0.76874293 -0.60299386 C 6.93418023 0.03422498 0.00041314 0.71258811 -0.71431861 -1.46457254 Fe 8.74085950 1.74801749 0.00486851 -0.64015183 0.07130209 -0.02610176 C 8.69748572 0.03123035 1.72675994 1.71276397 -0.88644736 0.25414908 Fe 6.97987556 1.71060836 1.71794207 -0.97387363 1.98452945 0.33282127 C 0.02693020 3.45791554 0.03380304 -1.37741125 -0.22830962 -1.22298071 C 1.71887091 5.24974705 0.00437061 2.33686472 -1.75644369 -0.40828219 Fe 1.74057610 3.51365143 1.74967122 1.26691784 -0.23526926 0.47689630 C 0.01111266 5.20519496 1.71615004 -0.99342040 1.71167761 1.76463853 Fe 3.50944988 3.45260881 0.02530253 -0.83389633 1.99081109 0.41860150 C 5.23925691 5.22755193 0.01870540 -0.87247602 -1.12074708 -1.41720091 C 5.25651518 3.46939161 1.76550218 -1.17996447 -0.60119856 -0.62293968 Fe 3.47393551 5.24820652 1.73998807 1.45707319 -1.28716530 0.50488780 Fe 6.97061431 3.49956732 0.02552593 -0.60605829 -0.42571266 -0.03190261 Fe 8.71057540 5.22647904 0.00792696 -0.73932812 -0.35864219 0.13804481 Fe 8.70370640 3.52608760 1.76403057 0.63057687 -0.36617216 -0.13517953 C 6.96632751 5.21201496 1.77129540 1.59776710 0.00179873 -1.51149837 C 0.00277084 6.96287209 0.02624801 -0.33238234 0.74509660 -0.92811956 Fe 1.74112856 8.70206938 0.02922614 0.99789003 -0.70034074 -0.24905900 Fe 1.77525773 6.96446428 1.72718370 -1.77921560 -0.38987064 0.47862756 C 0.01167562 8.73322951 1.71417958 0.62929707 -0.53215609 2.14508966 C 3.51412854 6.97113172 0.01667985 -1.26362109 0.58063086 -1.21374193 Fe 5.21268398 8.67584785 0.00837380 0.80690069 0.31789593 0.40558721 C 5.23033621 6.96592104 1.74881730 -2.23277195 1.21830210 1.25523332 Fe 3.48412657 8.69252267 1.72042991 0.31087049 0.43243744 0.24297095 Fe 6.93787957 6.96418879 0.04070362 0.96035618 0.27378164 -1.01478440 C 8.74264014 8.74398365 0.00680160 -0.31475989 -0.32512938 -1.04589638 C 8.68687651 6.94309515 1.71358497 2.04451892 -1.35159487 0.81769722 C 6.98525526 8.70102610 1.72341539 -1.86854422 2.06768102 0.11232232 C 0.01164721 0.03106628 3.45717073 -1.50179329 -0.93760135 0.51368200 C 1.70752432 1.75352463 3.46108962 1.66700977 0.39975102 1.38634535 C 1.73607747 0.03359899 5.24526736 1.57915319 -0.69586591 -0.16886099 Fe 0.00501290 1.71054357 5.25091621 -0.24845398 0.88332009 -0.50806998 Fe 3.46283807 0.02766597 3.48077416 -0.74300326 -0.15893488 0.44818713 Fe 5.21309882 1.76754586 3.48064132 1.38282556 -0.93276020 0.51608761 Fe 5.21011333 0.02521535 5.20545838 0.28257934 -0.19691983 0.01121480 Fe 3.50671561 1.74984957 5.21129080 -1.26149036 0.98989796 -0.70619757 C 6.96385576 0.03393887 3.46867573 -1.62480379 -1.01265487 0.25228215 Fe 8.70827991 1.72446273 3.49789304 0.17998223 1.16141679 -0.83752418 C 8.71601948 0.02675554 5.19375907 0.50065010 -1.77467318 1.35098781 C 6.95326513 1.71301963 5.19387257 0.73604517 2.61940668 0.08479916 Fe 0.01847841 3.47333834 3.43560627 -0.47573874 1.35393332 0.93149745 C 1.74906097 5.21385898 3.48505434 -0.79446079 0.86609957 -0.59238535 Fe 1.73340665 3.45254030 5.21709667 0.90486495 0.48977474 -0.57426111 Fe 0.00400860 5.24053556 5.19350468 0.38923609 -0.40403926 1.11923400 C 3.51854515 3.46424982 3.45778336 -2.17698071 0.38669124 -0.00626364 C 5.22098105 5.24189327 3.50628014 -1.15984658 0.17190403 -1.01878798 C 5.24466890 3.49618590 5.21825968 -0.06027390 -1.37999547 -0.63923748 C 3.45739836 5.19692539 5.22002135 -1.51746335 0.25117695 -0.02741548 Fe 6.97560671 3.52972588 3.50929293 -0.32032365 -1.08885092 0.45222062 Fe 8.71363683 5.19484071 3.48382666 -1.02699925 2.19957419 0.71329608 Fe 8.70667164 3.48977437 5.25318322 -1.08656870 -0.97737538 0.33073943 C 6.96569980 5.24727884 5.23274322 1.79839046 -1.60893540 -1.03136564 Fe 0.00367872 6.97937470 3.48431951 0.79957121 -0.80580927 -1.09513080 Fe 1.73340684 8.68852125 3.51752585 -0.52005191 0.98617115 -1.27779410 C 1.76513902 6.97371985 5.20551221 -1.95947331 -0.40490288 1.54657705 Fe 0.02406339 8.68916276 5.22551696 0.23631298 -0.50323734 0.57076787 Fe 3.46880400 6.97059490 3.49097529 1.48963263 -1.09874100 0.35774301 Fe 5.22297128 8.72047160 3.48212257 0.64129653 -0.57322798 -0.40099772 C 5.23070043 6.99174201 5.25154669 -0.80869415 1.50305778 -1.34509389 Fe 3.47496391 8.68230443 5.23250955 0.72660687 0.82521687 0.35391995 C 6.95013547 6.99341228 3.51503640 0.85736540 -0.90391971 0.06193366 C 8.67611144 8.73659081 3.47806937 1.05547753 1.58859401 0.50675657 C 8.71986491 6.99144587 5.24979466 1.97287155 -1.00915349 -1.35647361 Fe 6.97568655 8.68050480 5.23519835 -0.85567167 0.76179774 1.26491138 Fe 0.03240260 0.03789548 6.95497990 -0.55459711 0.06349669 0.60713109 Fe 1.78235975 1.76220577 6.97163439 -0.06172708 0.94116707 0.27241461 Fe 1.74897266 0.05316902 8.66142885 0.14989216 -0.06032757 0.06511784 Fe 0.00501512 1.75982648 8.70817128 0.18299655 -0.31487030 0.23573384 C 3.48179390 0.03347922 6.93711101 -0.14332577 -0.97794995 0.32387082 C 5.20341016 1.77378619 6.93650502 2.15778831 -0.79813295 0.91574493 C 5.24758579 0.02831860 8.72387011 0.37478825 -0.42697876 1.08251868 Fe 3.50558225 1.75561602 8.69259187 -1.20194626 0.54146259 -0.67789302 Fe 6.95071398 0.03056464 6.97205182 0.14869086 0.23632536 -0.51558654 C 8.69458607 1.70797387 6.97732866 0.49509139 1.79836780 -0.43559064 Fe 8.74027974 0.01788769 8.71983988 -0.57771159 0.10963416 -0.02946464 Fe 6.99183475 1.74671859 8.71123432 -1.72764152 0.49825933 -0.95055615 C 0.00850454 3.45231904 6.98549926 -0.40405530 1.03801872 -2.20390382 Fe 1.71306319 5.19912041 6.97314399 1.32846491 1.68401695 -1.73107075 C 1.70807537 3.51616322 8.68617273 0.85888322 -1.71614094 1.72247044 Fe 0.00189112 5.26030259 8.66012042 0.23203108 -0.89139285 0.46483358 C 3.49176964 3.51745631 6.95863448 -2.01524110 -1.46914876 -0.55911688 C 5.23446072 5.25290309 6.93900383 -0.37750243 0.36212396 1.75341722 C 5.19435204 3.48993846 8.67961521 1.27145719 -0.52957404 1.43032356 Fe 3.45201454 5.22343704 8.70392134 0.82605267 0.32679470 -0.93864392 Fe 6.95274244 3.51593371 6.94648373 1.12130040 -1.61563545 0.85603520 C 8.71963199 5.22933617 6.95582145 1.26415273 -0.92773453 -0.32735741 C 8.73232489 3.45924637 8.69038980 0.03942167 -0.46559795 0.40895302 C 6.95205723 5.26344571 8.71180529 0.00208793 -0.48984672 0.77707289 C 0.01632115 6.93773576 6.96621262 -0.39626008 1.45409522 -1.52321517 Fe 1.77467858 8.72207212 6.98659899 -1.03134606 -1.15961111 -0.96067749 Fe 1.73403397 6.99247323 8.68591408 1.22546877 -0.43543781 0.32125415 C 0.02922959 8.68760047 8.70537208 -0.63529239 1.01874361 0.50530734 C 3.46129953 6.97559922 6.96722804 -0.88182871 -1.32650590 1.65271009 C 5.21851326 8.71017772 6.98881848 2.11766487 0.44354185 -0.58963665 Fe 5.23226000 6.95729195 8.68917571 -1.09003788 0.96625194 -0.57706871 C 3.50173141 8.73093232 8.71491031 -0.52014799 -0.23358325 1.15608527 Fe 6.99825800 6.93504240 6.93654653 -0.88976737 2.56459274 1.74765320 C 8.68292122 8.74253468 6.98700021 0.28120430 0.77430902 -0.54725533 C 8.73265940 6.94894886 8.71857524 -0.13391044 0.82375492 0.58347438 Fe 6.99498764 8.70181855 8.70616295 -0.90727674 -1.00721705 -0.25145909