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=-2.0484977319124065 stress="0.00013769862463203106 -2.5275719293326786e-05 9.162724666838904e-05 -2.5275719293326786e-05 0.00016697285292407044 5.686691109604065e-05 9.162724666838904e-05 5.686691109604065e-05 0.00013822498254458047" free_energy=-2.0484977319124065 pbc="F F F" Fe 34.97216465 35.33586971 34.71631850 1.28426930 0.81822590 2.41525974 H 35.89666251 35.99817989 36.58311282 -2.51498520 1.52675029 -1.26511647 Fe 38.10521011 37.31531966 34.50097913 1.84154903 0.56905695 1.02692901 Fe 39.23913490 39.21860880 36.02573466 -9.32848568 -5.81447532 8.31095073 H 38.01699386 34.81123080 37.52118499 0.11002798 0.10263529 0.12496606 H 38.59251182 36.22560917 38.40557237 0.23460289 -0.69336053 2.68093534 O 35.11825002 37.32900654 37.48198745 1.06962839 -2.50530123 -1.33683565 O 37.19118291 38.77334659 39.22459326 -1.14514410 -0.48619409 -1.52691837 Fe 39.84097011 34.65167327 34.68371741 0.05654202 1.85385820 0.45684066 Fe 41.56725880 36.74114670 35.89379639 -2.72956178 0.35331015 1.99144592 O 42.49961361 37.48137785 34.67949343 -0.24362041 -0.52973878 -0.52142108 O 43.72285262 39.31336642 36.17323286 -0.90700069 1.72491884 2.46938878 Fe 42.19614129 34.62848445 37.99843114 -0.12856910 0.86894111 -0.58702043 H 44.17355358 36.46548357 39.46803427 -0.08104092 0.03053036 -0.03156981 H 40.32210365 37.45924114 37.37593432 1.08726481 0.17363542 -2.21251380 O 41.86181850 38.97024578 39.13408640 -1.77953219 -0.57450779 2.63242031 O 35.82667475 39.96557392 34.96803095 -1.70201567 1.04113821 1.42626385 O 35.87864027 40.96906051 36.06536861 3.19541034 -1.95795882 -0.19576496 Fe 37.04215576 42.28268937 35.22853071 0.88214153 1.41626626 1.70056714 H 38.93111706 43.71007534 36.40106413 -0.89228177 -0.56895347 -0.57610540 Fe 37.62781784 40.13484749 37.68315642 0.06184476 0.52271068 0.44078040 O 39.09857074 40.99087712 39.10119258 -2.20492192 1.49446742 -1.39652015 Fe 34.50602832 42.90550082 36.93260913 1.74685531 0.24384173 0.25026615 H 36.35905276 43.38969420 37.93280002 -1.98548431 -0.63472381 -1.29756251 Fe 40.24288812 39.63714658 35.18036215 10.78390847 4.70053057 -6.96712732 H 41.31882723 40.95808496 36.13122481 -1.18235682 -2.51748893 -1.01110496 H 42.57065855 42.36727613 35.02246265 3.91196320 1.02177577 1.13112408 O 44.11636343 42.86948472 35.58857868 -3.76708952 -0.86067173 -1.23146560 O 42.83648102 40.27904667 37.65434272 1.99751366 -0.57583543 -0.73154951 H 43.99534022 40.73334192 39.11725109 -1.36634737 -0.67532005 -1.73826818 H 39.93162215 41.98751635 37.14814658 -0.35480659 -0.59334788 0.30020130 H 41.32282729 43.59340645 38.33337366 0.13706417 -0.22213333 0.71093805 H 34.98701360 34.73287194 39.45452922 -0.07172683 0.22908874 0.12107764 O 35.83698312 36.52111783 41.64584739 1.82213781 -2.45562636 -2.64501304 Fe 37.73376922 36.78317715 40.49945569 -3.88974302 1.53081279 0.15562299 O 38.28216122 38.46118567 41.00447954 2.60885827 4.97263274 3.06898802 H 37.60779534 35.08237920 42.59102593 2.20062830 3.40924869 1.26194614 O 38.41074052 36.25229338 43.52119937 -3.13583963 -2.74578238 -1.09684288 Fe 35.37301062 37.36913215 42.44897907 1.38230252 2.46813283 2.96801974 H 36.62080839 37.90180210 43.85376160 -0.92443530 -0.46417826 -1.55811344 Fe 39.30927765 35.30453737 40.37517867 0.40138606 0.83270121 -0.88873829 O 40.43504894 35.85606194 41.98407196 2.61146973 -0.96520581 0.07072688 H 42.20831328 37.58133387 40.24630293 1.05176664 2.53630057 0.04256271 O 43.63245711 37.89181963 41.45641149 -1.54142767 -0.68305355 -1.49839675 Fe 42.33477427 34.92730245 42.67544587 0.25442456 1.87733558 0.44679754 H 44.18826084 36.03622136 43.75847239 -1.80172795 -0.95478446 -1.05619326 O 40.16773636 37.45001592 43.05406857 -1.56026725 -1.35374320 -0.96978965 Fe 41.12312343 38.30412809 43.53513181 1.90067251 1.74595861 -1.12069024 H 35.39849688 40.47768187 40.90682186 1.42755251 0.86092994 0.32097250 Fe 36.88435761 41.43061798 40.92921781 -0.33809264 -5.13332910 2.86499574 H 37.41554559 42.22655383 39.83445896 1.83337063 1.84049311 -2.28713881 O 38.93095060 44.11740359 40.42635012 0.18081900 -0.79861804 0.46732671 O 37.65010033 39.38277960 41.98857519 -1.76776423 -0.74468076 -1.32173213 Fe 38.94613244 41.15353578 43.65556380 -2.38797162 -3.52309433 -0.23181082 Fe 34.95359336 43.10118352 41.71519044 1.03330326 -1.60267924 -0.76752904 Fe 36.04846519 44.13389522 43.51117033 0.14091718 0.10139612 0.18316161 Fe 40.00130041 40.41518154 40.09975546 2.06907306 -2.50887521 -0.43263156 Fe 40.81062908 41.81076808 41.40968795 3.64171929 -2.45078513 -2.57657739 O 41.76997283 42.56471708 40.32717414 -0.52578265 -0.25876767 -0.28545549 H 44.11021890 43.97108293 41.75494360 -0.23981423 -0.11458366 0.12039090 H 41.77513684 39.90622100 41.95820248 -1.50703618 0.23357833 0.46485261 O 43.70804221 40.94316731 43.87988515 0.20920317 -0.23144255 -0.13770259 Fe 39.95760107 42.37294386 42.73335776 0.94171301 5.80089794 2.35110895 O 41.74384676 43.20025303 43.98099453 -2.10703011 -0.70285946 -1.47660859