500 Lattice="12.837002137512973 0.0 0.0 0.0 12.837002137512973 0.0 0.0 0.0 12.837002137512973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39967.7254760119 stress="-4.370113329344548 -0.028457163494711522 0.0660426915641648 -0.028457163494711522 -4.185999069895621 0.07093920573624767 0.0660426915641648 0.07093920573624767 -4.31347916286453" free_energy=-39967.7254760119 pbc="F F F" Ni 0.02772091 0.03492177 0.02675422 21.09296324 23.37873097 25.66269851 Ni 1.26446403 1.29199446 0.01968441 99.40258101 93.39612561 -91.94612785 Ni 1.29301295 0.00515522 1.30721078 94.70837182 -100.34124896 88.40054785 Ni 0.02344951 1.26587145 1.27092492 -102.21300759 89.37817442 85.19908778 Ni 2.56375211 0.03086252 0.00318452 9.31403856 -21.05571602 -24.56432945 Ni 3.84530599 1.26097449 0.00236801 8.86896416 136.80305362 -68.15559148 Ni 3.88022645 0.01250821 1.29536912 14.07446459 -71.13025098 126.36701344 Ni 2.54835019 1.30763782 1.30506753 8.57376503 51.31302330 58.46832257 Ni 5.12929991 0.01750543 0.01489804 2.67078386 -23.85697511 -17.55598075 Ni 6.45724213 1.27465397 0.00760432 -16.78482859 118.72639102 -40.63123234 Ni 6.43258137 0.01526089 1.27284122 3.04489456 -60.40451106 132.70769592 Ni 5.12639674 1.26892099 1.27657856 33.08741040 112.75729398 108.88756082 Ni 7.71582833 0.00830509 0.00850710 4.01552814 -27.43317670 -22.08790285 Ni 8.98815627 1.27456641 0.01369854 -17.58276442 127.63120808 -30.53352182 Ni 8.98502089 0.01631911 1.27133820 0.56393847 -42.88194907 111.38504845 Ni 7.71948216 1.26541490 1.31343746 -18.22335653 137.35632227 31.05709941 Ni 10.25371487 0.02314041 0.00462470 -62.38120815 -19.53242341 -7.02785101 Ni 11.51705805 1.29749790 0.02317029 15.16660347 67.02724074 -13.97308646 Ni 11.57283130 0.01811256 1.30886754 5.10913915 -13.56953948 62.21158667 Ni 10.28090920 1.26929167 1.26918665 -91.60051095 97.12310764 104.89990356 Ni 0.01891060 2.53567150 0.00651190 -22.86260470 27.51187460 -34.39371075 Ni 1.30448020 3.81676458 0.02538010 106.18307313 18.00142479 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3.83828489 1.30089634 -132.30919003 59.58357100 -22.82542232 Ni 10.26542940 2.54750918 0.00580162 -123.80305909 29.81057539 -33.71904160 Ni 11.57825369 3.85132973 0.04197575 -3.52836014 -6.11024832 2.34539346 Ni 11.56067963 2.57037366 1.28360574 36.90234522 20.56903837 113.45734301 Ni 10.25585433 3.82180582 1.30268993 -88.38759821 68.90214416 60.88889432 Ni 0.00194054 5.15870354 0.04118552 -20.93422799 -5.60915937 -22.01201024 Ni 1.26089412 6.40847572 0.01583527 162.94431545 15.73088813 -54.52888238 Ni 1.29910833 5.11061948 1.29167750 36.46936384 97.21411497 94.73845949 Ni 0.00043000 6.44996917 1.26564763 -37.97255438 -15.86253612 146.25617005 Ni 2.54416998 5.12383714 0.01084873 27.35519518 46.22218923 -80.30284141 Ni 3.86539775 6.44702368 0.00218467 -21.13717824 -10.26745733 -111.40568222 Ni 3.83754235 5.15589624 1.26327709 62.55146856 -43.85556510 118.07602334 Ni 2.58118241 6.43603816 1.26369648 -108.24657841 -60.69119102 113.63762802 Ni 5.09645686 5.13245454 0.00264570 32.78342835 7.12001325 -99.95300200 Ni 6.41457490 6.39800416 0.01842767 -8.14155087 20.67983816 -93.03713431 Ni 6.40118724 5.15542193 1.26467584 60.16940179 -76.93292743 121.70561386 Ni 5.12498070 6.43559071 1.26849279 51.74559862 -47.89812653 67.99525829 Ni 7.69786536 5.12638894 0.00090751 -21.19255986 17.74726570 -91.87432953 Ni 8.94368679 6.44051971 0.00751368 22.19567084 -29.13274718 -55.75119522 Ni 8.97830546 5.11021982 1.28515012 54.41802180 109.49059071 118.29614317 Ni 7.67951229 6.42735660 1.30644776 95.81369124 -35.83269569 -88.95893673 Ni 10.27926893 5.14278242 0.00362683 -129.03546594 -8.32742198 -33.45355520 Ni 11.52652549 6.40757834 0.01983584 15.40685678 -2.81714345 -14.51884475 Ni 11.56430248 5.15758070 1.30462021 39.10252382 -15.87144675 138.98980792 Ni 10.26734535 6.40740282 1.29810142 -124.79346587 57.94797533 81.30550699 Ni 0.01846235 7.70497522 0.02711889 -16.30929839 5.87402569 -29.20030141 Ni 1.26419375 9.01199096 0.00679687 125.75211209 -36.29070601 -46.89668612 Ni 1.30067614 7.70759568 1.26110431 61.98650271 -23.83307620 108.04570999 Ni 0.00407202 9.01666627 1.28595295 -34.08716385 -15.12274422 115.94903398 Ni 2.59100385 7.72438725 0.00035553 -15.21424158 -45.67681385 -93.66102383 Ni 3.80805681 8.97544949 0.00617411 61.47420278 13.54554104 -89.02917642 Ni 3.85935304 7.71574873 1.26095672 28.77233571 -86.09534774 94.99957506 Ni 2.59116607 8.96127812 1.26171128 -138.65545968 148.55810604 195.11233664 Ni 5.14112428 7.68603322 0.01888774 -10.21877333 6.33503793 -112.43361938 Ni 6.40226149 8.99856617 0.00042645 13.83654995 -49.72799551 -88.60576977 Ni 6.39526001 7.69047342 1.27360696 138.69241360 34.91348979 42.91454422 Ni 5.14311030 8.96702536 1.26104578 -2.17316683 103.76096283 160.27705569 Ni 7.70294894 7.72176063 0.00774671 -30.85058331 -29.94618725 -104.14439219 Ni 8.96509196 9.01576140 0.01415468 37.94242164 -15.34325868 -46.34849697 Ni 9.01467228 7.71543310 1.25913724 -32.64638481 -52.28648017 176.38389965 Ni 7.71875741 8.97115504 1.27835043 -66.83425830 87.30080212 53.35559579 Ni 10.28208045 7.72290744 0.01281315 -130.48227415 -23.23848478 -53.93275628 Ni 11.52678785 8.97497389 0.03718842 38.66687632 -15.48688491 -35.61942876 Ni 11.53532436 7.72098847 1.28115808 60.44079732 -20.41725067 147.32457233 Ni 10.28808908 8.99373684 1.30932834 -136.38738347 -2.39751559 56.65708690 Ni 0.02689233 10.27497868 0.03033632 -20.34670232 -71.00203740 -21.74153180 Ni 1.29231584 11.57319354 0.02836205 78.31614361 5.78273863 -11.05179742 Ni 1.30011828 10.25141408 1.28888942 61.28162160 -60.29070093 79.66947345 Ni 0.00954256 11.53756453 1.28952483 -10.44406107 15.50422646 77.81362507 Ni 2.56284109 10.26099917 0.02163762 13.50150838 -103.71829302 -44.88075756 Ni 3.85323322 11.52683102 0.02780392 7.29548811 16.11354476 -20.22985119 Ni 3.83413876 10.28690097 1.29721440 81.72796929 -135.63226178 54.54445276 Ni 2.59121701 11.54932467 1.27118203 1.89959178 39.10409989 122.40367962 Ni 5.17468054 10.25497284 0.00146054 -40.83889326 -120.99501120 -55.40628889 Ni 6.41799161 11.55254154 0.00885456 3.27365598 13.21915177 -5.75789047 Ni 6.44395108 10.24545796 1.29962651 -25.88191520 -70.06710024 68.71305566 Ni 5.14366339 11.53682122 1.30377707 -2.28877054 55.67196185 113.05800392 Ni 7.70298159 10.27332920 0.01694076 -11.00339379 -117.93317413 -60.79062448 Ni 8.98150178 11.54979276 0.00577708 -20.71599421 24.80840244 -25.98796749 Ni 8.97019752 10.26536159 1.30774260 49.93088324 -94.49105643 63.83285433 Ni 7.74236920 11.56089847 1.27911887 -39.29005058 56.37541715 130.71519036 Ni 10.26776780 10.27938106 0.00517404 -92.80232673 -87.50690587 -79.30665310 Ni 11.53487175 11.53369919 0.01167746 -25.86428588 -29.41748158 25.34012031 Ni 11.55427599 10.24591410 1.29472848 84.20636418 -82.72523700 101.83122698 Ni 10.28651372 11.55803580 1.28734543 -98.58601869 82.16804787 95.19332702 Ni 0.01972820 0.00750425 2.58323590 -31.74512386 -33.89235470 19.09523052 Ni 1.29906194 1.30422576 2.59246130 64.30239635 36.59291989 -87.27963806 Ni 1.28035085 0.00932303 3.80072733 131.97566825 -58.63632333 49.01141847 Ni 0.01034352 1.26394626 3.84930909 -74.59743183 139.65905371 29.46163677 Ni 2.57365151 0.01341778 2.55608101 7.35339788 -49.00289277 13.94427078 Ni 3.87375644 1.26501465 2.57712332 -109.46609386 98.14897797 -114.57068509 Ni 3.83457320 0.00419053 3.83650286 56.23845204 -116.31250401 40.24721930 Ni 2.54335418 1.28545470 3.85411499 44.45734590 68.95005569 -16.80200215 Ni 5.17296746 0.01231362 2.56846800 -12.03197334 -89.40225595 11.82376237 Ni 6.44576172 1.28859029 2.55828690 -105.53955500 10.44806745 -34.35173574 Ni 6.41484024 0.01128846 3.84780250 18.26687428 -117.72670734 24.25439528 Ni 5.15586777 1.26558100 3.82619914 -79.35641038 87.34004960 62.81154215 Ni 7.70855099 0.02075520 2.56564581 -2.88146992 -90.90868076 18.01208296 Ni 8.98977378 1.28957630 2.57546101 47.44121187 67.13759635 -89.91742494 Ni 8.95003594 0.00960697 3.81362245 37.24619791 -105.66760426 45.96990076 Ni 7.72350511 1.27093809 3.87291012 -99.30642088 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6.40579942 3.87078300 2.58846643 20.84136824 -124.31741604 -319.32837553 Ni 6.42518754 2.58638664 3.83930875 -65.39619796 -254.95248772 69.38384020 Ni 5.11695618 3.87287837 3.85251585 85.65560940 -106.31626186 -72.54289281 Ni 7.69734990 2.56895259 2.56660477 75.03629136 -164.83624229 -49.75259920 Ni 8.96808988 3.83967471 2.57075189 216.13222053 30.96748119 -126.26512011 Ni 8.97080972 2.53313714 3.87311549 260.70737360 86.90225728 -133.43430322 Ni 7.67038857 3.87626587 3.85883008 172.10879952 -149.30705892 -0.02846587 Ni 10.26320409 2.58035832 2.54477403 -79.56576318 -112.93459285 47.25848534 Ni 11.53520625 3.84052042 2.55872530 67.60045311 52.69839394 12.15934059 Ni 11.54531410 2.60985632 3.85735955 71.66348921 -17.18475318 9.94776076 Ni 10.28491321 3.86441670 3.84321630 -123.41592485 -60.51692937 64.48241593 Ni 0.00445911 5.11798420 2.57650576 -71.70519565 20.05915811 -18.35687185 Ni 1.28587883 6.40115578 2.56206707 62.06051784 77.22842269 -87.28241781 Ni 1.30785434 5.13514281 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110.21775339 -178.67043114 Ni 10.26537170 5.15482328 2.59223985 -54.06599259 -91.41046170 -99.14386666 Ni 11.52916172 6.44512725 2.57407442 54.43617598 -25.76861071 7.09759648 Ni 11.56775694 5.15657715 3.89469542 65.06199393 -16.87267492 -44.03220026 Ni 10.27031302 6.41423947 3.82657915 -55.79627131 19.08583860 148.59240655 Ni 0.00063701 7.69906804 2.53420989 -63.12975998 -14.81466374 7.42109117 Ni 1.27434528 9.00760269 2.57437244 162.63795132 -28.46279511 -111.27013173 Ni 1.30357768 7.71748823 3.82708461 -86.80413472 -71.45646576 119.24307838 Ni 0.00285928 9.00797369 3.83809264 -66.66856513 -16.28029323 16.17338874 Ni 2.56660124 7.69317560 2.55465859 -114.32513167 96.40325534 -123.83291924 Ni 3.86159152 8.99565882 2.58580764 -89.86640041 95.37428799 -317.44886921 Ni 3.83892859 7.71199745 3.84661093 65.18150212 -65.67318809 44.24077908 Ni 2.54785114 8.99451955 3.84185321 -53.02997387 155.57614297 59.90239830 Ni 5.15948250 7.70113649 2.57095499 -165.89891343 40.76288341 -247.89758355 Ni 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