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=-94.69242469980719 stress="0.0001739694958259168 5.492688483839419e-06 7.228125099589413e-05 5.492688483839419e-06 0.00015881873895138898 5.544443333173574e-06 7.228125099589413e-05 5.544443333173574e-06 0.00012972497288071136" free_energy=-94.69242469980719 pbc="F F F" Fe 34.97216465 35.37751482 34.71631850 1.16452634 0.88404358 2.46330737 H 35.89666251 35.95653477 36.58311282 -2.05208045 0.77502683 -1.38862040 Fe 38.10521011 37.31531966 34.50097913 1.36720056 1.79184224 1.13866901 Fe 39.23913490 39.21860880 36.02573466 -8.78619122 -4.86800711 9.01372858 H 38.01699386 34.81123080 37.52118499 0.13780088 0.12585066 0.10336602 H 38.59251182 36.22560917 38.40557237 0.63607514 -0.11833687 2.56140208 O 35.11825002 37.32900654 37.48198745 0.66533397 -1.94534216 -1.34504838 O 36.70011556 38.77334659 39.22459326 1.30942969 1.54695190 -1.39606631 Fe 40.71158304 34.65167327 34.68371741 0.34388828 0.23445998 0.71770903 Fe 41.56725880 36.52672081 35.89379639 -0.77413251 2.46476602 0.98160464 O 43.02418820 37.29786485 34.75700288 -1.30026260 -1.40935431 0.48043587 O 43.75442016 39.63157239 35.50520162 0.35920100 0.41864893 -0.21819437 Fe 42.28777350 35.01549527 37.65909904 -0.08132822 0.63425780 -0.04006086 H 43.98434664 36.26504775 39.40570086 -0.51455009 -0.38954903 -0.53445324 H 40.28051149 37.53729860 37.37593432 0.52566963 0.09783394 -2.77291993 O 42.00318272 38.85494962 39.13408640 -2.91126997 2.94034451 0.93208158 O 35.81095283 39.96557392 34.94389802 1.33960877 0.98431163 -0.23453042 O 35.87864027 41.66413780 36.06536861 1.57924623 0.76204902 1.90545150 Fe 37.43882874 42.14088706 35.22853071 -0.93995188 -1.59204016 1.91338509 H 38.93111706 43.71007534 36.40106413 -0.94899458 -0.98914073 -0.83610933 Fe 37.62781784 40.14067376 37.68315642 -0.35725434 0.24548730 1.64649586 O 39.09857074 40.76711577 38.82229549 -0.67801064 0.94420399 -1.01111876 Fe 34.50602832 42.81405810 37.10597580 2.44646892 -0.39402454 0.08585435 H 36.35905276 43.44220628 38.27820935 -1.61904574 -0.53801470 -1.01123454 Fe 40.24288812 39.63714658 35.18036215 8.79111030 1.16861729 -8.07711315 H 40.83229756 40.95808496 35.66595517 -0.09535981 0.78324750 0.78653912 H 42.57065855 43.14529927 34.84523666 1.15322711 -0.14907459 0.92421571 O 44.11636343 42.98687200 36.10532480 -1.11947617 0.33133569 -0.88609690 O 41.98430725 39.75788784 37.65434272 -0.60171609 -0.81697413 -0.38846811 H 43.99534022 40.73334192 39.11725109 -0.08877442 -0.05905413 -0.05958198 H 39.93162215 41.98751635 37.14814658 -0.37783383 -0.54916259 0.19198876 H 41.32282729 43.59340645 38.33337366 0.05289518 -0.01169110 0.07879398 H 34.98701360 34.73287194 39.45452922 0.01124785 0.05794527 0.03104089 O 35.83698312 36.08441667 41.64584739 0.38415145 0.88928113 -1.23677999 Fe 37.73376922 37.63150961 40.09767245 -1.33155703 -1.29004809 -0.28003203 O 38.28216122 38.46118567 41.05405216 2.47062908 2.58196755 -0.57436508 H 37.99837445 34.60606116 42.14801491 0.26342437 0.36115398 -0.12339512 O 38.11778729 36.45182709 43.61091416 -0.73046505 -0.07209111 0.18423474 Fe 35.37301062 37.36913215 42.44897907 4.20634382 1.88362485 1.08783471 H 36.62080839 38.35772644 43.85376160 -0.93714198 0.29769600 -2.25029298 Fe 39.89560939 35.30453737 40.07715823 -0.92769950 1.02985730 -0.64711394 O 40.98759103 35.33595952 41.67307002 1.12807837 -0.77919705 0.72636194 H 42.18106972 37.58133387 40.25538311 0.33967276 -0.41799126 0.17878723 O 43.52490599 38.51057691 41.87300988 -1.92534444 0.10153513 1.13734162 Fe 42.76704151 34.92730245 43.11380493 -0.28611517 2.47086010 -1.14928817 H 44.18826084 36.03622136 43.78964615 -1.47174529 -1.62071363 -0.54022818 O 40.73779483 37.37998322 42.41343301 0.23665336 -0.12596788 -0.23721707 Fe 41.12312343 38.30412809 43.53513181 -1.41848568 -2.02767222 1.59028450 H 35.39849688 40.07870692 40.77925505 0.45004548 0.41174876 0.26424345 Fe 36.43147987 41.43061798 40.92921781 -0.26963067 -3.12591976 3.31977406 H 37.41554559 41.85547613 39.83445896 1.48295618 0.29337032 -1.97224020 O 38.91700796 44.18743629 40.80617859 0.38221161 -1.21395667 1.11020752 O 36.97861198 39.52302857 42.55889572 -0.61575742 1.25946957 0.23128828 Fe 38.94613244 41.15353578 43.25820086 -5.43767716 -3.88351685 -0.17562230 Fe 34.87236309 42.89565331 41.88482085 0.55507008 -0.01320648 0.39623991 Fe 36.71783478 43.43723832 43.63033923 0.42134626 -1.44230867 -1.29041870 Fe 40.00130041 40.41518154 40.09975546 -2.46969478 -6.36658694 -2.18748495 Fe 40.81062908 41.48511126 41.40968795 5.17041443 1.15840452 -1.97221267 O 42.39361304 43.01714912 40.60896015 0.82659224 0.42538920 1.21876906 H 43.67749019 44.08061919 41.13112781 -2.42377593 -2.01957052 -0.78114874 H 42.02060637 39.10291952 42.67380024 3.42330298 1.79470567 -2.90962570 O 43.74040730 41.33225011 43.65032969 -0.00592688 -0.06416851 0.14804538 Fe 40.17214155 42.37294386 42.73335776 0.65516989 7.00600946 1.05761680 O 41.30818012 43.65517406 43.39793223 -0.78174268 -0.86361584 -0.08001613