500 Lattice="33.09440777983876 0.0 0.0 0.0 33.09440777983876 0.0 0.0 0.0 33.09440777983876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-613.4956617525568 stress="-0.0002515851131622908 -1.46391156323936e-05 -2.2091612938489195e-05 -1.46391156323936e-05 -0.0002431562458282863 4.126396687439433e-06 -2.2091612938489195e-05 4.126396687439433e-06 -0.0002449759927189618" free_energy=-613.4956617525568 pbc="F F F" Ba 0.04855447 0.01164387 0.02970087 -0.15099467 -0.13643245 -0.11886876 Ba 3.27659675 3.25881973 0.00654467 0.19595906 0.18775682 -0.28053357 Ba 3.32918561 0.00464988 3.28707351 0.10921127 -0.28302643 0.16211127 Ba 0.05017296 3.30852007 3.33792448 -0.27061238 0.11699909 0.13404145 Ba 6.68759681 0.01114256 0.05719196 -0.05061385 -0.19907691 -0.23240865 Ba 9.87633459 3.30850694 0.02876464 0.06871564 0.16887883 -0.24392303 Ba 9.87236814 0.05184901 3.25998577 0.06766941 -0.25419050 0.23206901 Ba 6.54608562 3.27833428 3.30179666 0.10967650 0.25694388 0.20762027 Ba 13.26967741 0.03794322 0.00744196 -0.04141306 -0.19146859 -0.19508205 Ba 16.49562653 3.34417303 0.02232590 0.07246691 0.12779503 -0.23946980 Ba 16.49814840 0.05300898 3.31722459 0.09138053 -0.22170733 0.16571580 Ba 13.21427754 3.25754528 3.26723883 0.01433976 0.29929872 0.28043209 Ba 19.90131034 0.03540979 0.03993370 -0.06267068 -0.15660532 -0.19320289 Ba 23.20808061 3.33201765 0.03665486 -0.06544989 0.15016605 -0.27348120 Ba 23.11177216 0.02660173 3.29404354 0.02604960 -0.22975067 0.20936654 Ba 19.84595951 3.33159736 3.26335374 -0.05778450 0.18730960 0.29055185 Ba 26.41096943 0.05189716 0.05655787 -0.07653327 -0.25114324 -0.19665755 Ba 29.72483956 3.25370291 0.05815232 0.20411762 0.16927694 -0.22045780 Ba 29.84775314 0.03222120 3.31701919 0.13717983 -0.20773857 0.13500185 Ba 26.43248978 3.33328470 3.29071560 -0.11875836 0.17922293 0.26893743 Ba 0.00533203 6.55741525 0.05682402 -0.14356667 0.08096625 -0.14072381 Ba 3.32034939 9.94463668 0.06034332 0.17839334 -0.04936721 -0.19849582 Ba 3.34466981 6.56305072 3.36715549 0.14455553 0.12257257 0.08087517 Ba 0.01705788 9.99267733 3.36067385 -0.23262451 -0.08680904 0.09802199 Ba 6.67079437 6.55623475 0.06125238 -0.04904822 0.07672174 -0.19603182 Ba 9.89427695 9.97552590 0.00039705 0.07618914 -0.02272683 -0.16824476 Ba 9.99348203 6.63010890 3.26920917 -0.04084532 -0.00914790 0.30595343 Ba 6.67741324 9.86625587 3.31857702 -0.06499994 0.03439250 0.19537164 Ba 13.25981773 6.59706759 0.05914971 -0.09283560 0.04464137 -0.23796960 Ba 16.45831797 9.89232998 0.00036640 0.04427624 0.06198218 -0.16150122 Ba 16.50544841 6.66733291 3.24894545 0.04869679 -0.05320819 0.32727276 Ba 13.21330249 9.86706928 3.37306928 -0.01190387 0.11211547 0.16636658 Ba 19.89903903 6.57750204 0.05768864 -0.04673917 0.08179160 -0.21709651 Ba 23.18919324 9.91066862 0.04379778 -0.04915652 0.02431118 -0.22534200 Ba 23.18936564 6.59273453 3.29379779 -0.03755749 0.13222899 0.32519251 Ba 19.87665637 9.95018348 3.25414526 -0.02610940 -0.05054652 0.31033807 Ba 26.44138955 6.64745163 0.04856361 -0.11310275 -0.01151760 -0.26108477 Ba 29.73874599 9.87964489 0.00161828 0.20582206 0.04716062 -0.18581257 Ba 29.77997809 6.68456747 3.27236002 0.20334004 -0.01411547 0.20197178 Ba 26.46397745 9.97127142 3.26045336 -0.20013263 -0.03260894 0.34913644 Ba 0.06224662 13.29953922 0.04543110 -0.19706895 -0.04299708 -0.18943674 Ba 3.26906902 16.55836374 0.00798229 0.23110658 -0.02635201 -0.22925393 Ba 3.29269133 13.18156979 3.35582377 0.31466980 0.03673828 0.18734372 Ba 0.06098707 16.53321285 3.33343459 -0.25081913 0.05474301 0.16607340 Ba 6.68048616 13.28697792 0.03124377 -0.04343841 -0.00756201 -0.16432352 Ba 9.96715352 16.60425123 0.02071533 -0.05485000 -0.02395932 -0.14681582 Ba 9.86309841 13.20291804 3.37337996 0.11075613 0.05159249 0.15637155 Ba 6.58163101 16.49884709 3.32322130 0.08494798 0.05008966 0.21571203 Ba 13.23477791 13.30319313 0.01603639 -0.06205495 -0.11159857 -0.10961744 Ba 16.49276713 16.43485759 0.00855689 0.06664279 0.11050627 -0.12408958 Ba 16.51981484 13.23254263 3.37193472 0.00033613 -0.04666292 0.13562680 Ba 13.18752885 16.49750663 3.35169370 0.05457427 0.02379761 0.19023796 Ba 19.83290655 13.17308164 0.05115498 -0.01694683 0.06141262 -0.19232123 Ba 23.18170380 16.56726661 0.01507994 -0.01440685 -0.06401450 -0.18099297 Ba 23.10925362 13.23487980 3.27581555 0.02562995 0.01128303 0.27169915 Ba 19.88111956 16.59401120 3.33146506 -0.04478366 -0.02010755 0.19965828 Ba 26.54047486 13.20656982 0.06019353 -0.20895863 0.05043789 -0.24237273 Ba 29.76735443 16.54827494 0.06491658 0.16031535 0.00184780 -0.18464239 Ba 29.80104165 13.25675307 3.36410162 0.22560765 -0.04840698 0.12669388 Ba 26.44688267 16.51922680 3.32430712 -0.18758629 0.02540755 0.22567623 Ba 0.05387433 19.90738424 0.04905414 -0.22538569 -0.04013871 -0.17600518 Ba 3.29620355 23.11594408 0.00592452 0.14979860 0.06642968 -0.20988645 Ba 3.35348338 19.80688954 3.24346645 0.12871048 0.02986851 0.31337465 Ba 0.01278795 23.17644979 3.32667227 -0.21307252 -0.05675843 0.12176766 Ba 6.59435165 19.90845482 0.01182799 0.09053066 -0.08944387 -0.19366676 Ba 9.95408336 23.13427003 0.04256253 -0.05768572 -0.00542013 -0.17738748 Ba 9.95247115 19.83096560 3.32580349 -0.08102622 0.00212035 0.21088530 Ba 6.55825022 23.04501770 3.34946601 0.07884461 0.12745234 0.17295338 Ba 13.21962615 19.87020385 0.05403812 0.08543199 -0.05717744 -0.19763470 Ba 16.60263138 23.16472957 0.03597118 -0.03630174 -0.05257544 -0.23574175 Ba 16.60020039 19.84915693 3.29101116 -0.05378212 -0.10194327 0.27099777 Ba 13.26817113 23.07267847 3.26322278 -0.04843231 0.07772525 0.33472152 Ba 19.90876991 19.80660907 0.01134272 -0.09599597 -0.04713352 -0.21798005 Ba 23.09903112 23.11023118 0.01731807 0.01812017 0.07108881 -0.18036176 Ba 23.15092742 19.87278992 3.30507897 -0.01220386 -0.02169167 0.30395746 Ba 19.78565332 23.08588328 3.25478906 0.09869506 0.03423769 0.32915665 Ba 26.47181340 19.89392191 0.06334648 -0.14039461 -0.02520814 -0.21475895 Ba 29.83409670 23.11599614 0.00455372 0.14918529 -0.00390065 -0.13627877 Ba 29.81949068 19.82421681 3.31287002 0.16271345 0.03563409 0.17935978 Ba 26.45903541 23.14312698 3.35241570 -0.15311786 -0.03545401 0.18679827 Ba 0.02805206 26.51959960 0.03401952 -0.21013283 -0.14032732 -0.19901315 Ba 3.27484321 29.79744016 0.04777794 0.15388791 0.21321095 -0.19181723 Ba 3.26915129 26.50545358 3.30854031 0.29694786 -0.20860480 0.20161355 Ba 0.02361306 29.81562547 3.36402604 -0.20454105 0.20654564 0.11772642 Ba 6.57316121 26.45602936 0.00150042 0.03918052 -0.15384212 -0.16497714 Ba 9.89743812 29.82890283 0.02563547 0.03203267 0.11453748 -0.13974877 Ba 9.87424292 26.42709013 3.28305569 0.03213284 -0.19166095 0.29341327 Ba 6.64579531 29.84073586 3.36466176 0.01329210 0.15084951 0.15251399 Ba 13.25594677 26.43109819 0.01352518 -0.00141070 -0.09343927 -0.17835382 Ba 16.61251550 29.77841348 0.04767483 -0.08807416 0.17081072 -0.16236274 Ba 16.56844408 26.43873942 3.34784602 -0.02636920 -0.16827598 0.18387850 Ba 13.24717542 29.74153220 3.36693577 -0.05392461 0.17760436 0.06307214 Ba 19.80936869 26.52082447 0.04459861 0.06739236 -0.21194979 -0.20305819 Ba 23.11122385 29.79679151 0.05574251 0.03255281 0.14439842 -0.19213088 Ba 23.21341664 26.45846765 3.30298967 -0.10135903 -0.21687827 0.18466078 Ba 19.85633496 29.82879355 3.29219089 0.00497226 0.17529323 0.24931313 Ba 26.53866763 26.45698718 0.00816508 -0.22092729 -0.16910391 -0.26113184 Ba 29.81499146 29.73011855 0.06507010 0.12284496 0.15299471 -0.13272740 Ba 29.76942754 26.48914549 3.28879188 0.25049599 -0.18979628 0.18316519 Ba 26.44705077 29.76675910 3.31277150 -0.12246594 0.25382134 0.13394645 Ba 0.00436403 0.02478784 6.58277422 -0.15873235 -0.18134504 0.01238418 Ba 3.33640904 3.33195853 6.62815911 0.15888793 0.15130569 0.05233735 Ba 3.28470554 0.02054705 9.89162661 0.18127246 -0.22793145 0.02662707 Ba 0.00960976 3.30036940 9.86921072 -0.23253619 0.15030664 0.04994454 Ba 6.56055309 0.04527056 6.56962704 0.11320902 -0.18534587 0.11828934 Ba 9.92235833 3.32693237 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Ba 3.26996151 6.73537984 29.83248953 0.16977516 -0.10636482 0.18485201 Ba 0.05093374 10.00970816 29.79225131 -0.22036089 -0.01528771 0.15564942 Ba 6.69702510 6.66551278 26.43348378 -0.07349045 -0.04440877 -0.16346745 Ba 9.87348516 9.89766163 26.49753042 0.11526087 0.04472901 -0.24284525 Ba 9.99076981 6.63631632 29.83303269 -0.02528647 0.00323217 0.15604477 Ba 6.57589546 9.88080099 29.72227731 0.09914479 0.06595296 0.19746362 Ba 13.21982892 6.56445883 26.51651148 0.04081484 0.11272212 -0.32168392 Ba 16.48136217 9.98143836 26.41721407 0.08329286 -0.05175457 -0.19974101 Ba 16.59321371 6.55546774 29.76975496 -0.06669461 0.10774947 0.16995907 Ba 13.32025335 9.98895738 29.71985773 -0.04179168 -0.08878759 0.19212616 Ba 19.81466338 6.68190321 26.49381648 0.04444156 -0.01227282 -0.27011204 Ba 23.19298068 9.98672472 26.51627664 -0.05056988 -0.06678433 -0.26743330 Ba 23.11136252 6.59140100 29.84740053 0.00369453 0.06458480 0.13834882 Ba 19.83906585 9.90931866 29.74947893 -0.06469373 0.05759956 0.14601577 Ba 26.41909720 6.65066873 26.49560548 -0.11235675 0.05360236 -0.23339286 Ba 29.82824837 9.96474738 26.52542271 0.15249252 -0.05372598 -0.19150852 Ba 29.78107416 6.66163989 29.80561498 0.13971032 -0.00002374 0.14088353 Ba 26.44331875 9.96709527 29.82494943 -0.14640402 -0.02343873 0.18269587 Ba 0.02104821 13.24046003 26.46531994 -0.21442160 -0.06228007 -0.15414760 Ba 3.32961479 16.46944673 26.52373929 0.20648041 0.07653170 -0.26589463 Ba 3.32088263 13.17169429 29.81321569 0.20160826 0.01798447 0.18361323 Ba 0.05984083 16.49601163 29.75077992 -0.17323551 0.02588284 0.18772676 Ba 6.59101853 13.21821184 26.40983624 0.06082282 0.02979411 -0.09713247 Ba 9.93486729 16.59987553 26.52521277 0.03037724 -0.09508961 -0.23306431 Ba 9.97405943 13.24157059 29.77227909 -0.08838575 -0.01079501 0.13444437 Ba 6.55410554 16.56760201 29.79115318 0.09867330 -0.08239263 0.17477131 Ba 13.28426023 13.22558234 26.50410251 -0.08105165 0.06902887 -0.26380134 Ba 16.60951097 16.58737935 26.51884014 -0.12267908 0.01149465 -0.16445218 Ba 16.50595094 13.28361988 29.85078503 0.08819454 -0.02144341 0.12167337 Ba 13.23232779 16.55512537 29.83423189 0.05136811 0.05281570 0.10269574 Ba 19.89035308 13.27804470 26.41349145 -0.06375258 -0.06597376 -0.13819719 Ba 23.21929584 16.58661673 26.44631582 -0.09546209 -0.04364478 -0.14983267 Ba 23.09637446 13.19184464 29.81231179 0.03374877 0.04367100 0.14142451 Ba 19.89231012 16.45264691 29.72530639 -0.02451845 0.07995530 0.17427983 Ba 26.47861764 13.26675130 26.43104639 -0.21894134 -0.00878357 -0.10763040 Ba 29.72411471 16.57117106 26.51787239 0.22485312 -0.04261467 -0.18669095 Ba 29.76007572 13.20768335 29.78682914 0.14946182 0.04664256 0.16826003 Ba 26.41929211 16.53971212 29.84637449 -0.17317581 -0.05894783 0.19771062 Ba 0.05006699 19.90344234 26.54074174 -0.20038397 -0.06477590 -0.21160555 Ba 3.27185024 23.17292391 26.53593051 0.30635325 -0.07518207 -0.26885438 Ba 3.35387424 19.86002208 29.76005195 0.11839170 0.02648860 0.24639805 Ba 0.03123073 23.22555095 29.81921165 -0.18372342 -0.06310908 0.20952825 Ba 6.61342597 19.83577460 26.51790474 0.02758531 0.06798460 -0.25042240 Ba 9.92420893 23.21040563 26.49064997 0.05345561 -0.08332870 -0.29205649 Ba 9.95108175 19.81030500 29.81237473 -0.05707311 0.02307728 0.16102741 Ba 6.66963132 23.22063548 29.76608179 -0.02373591 -0.08775754 0.20032393 Ba 13.18220207 19.92875670 26.43026330 0.05320578 -0.07155739 -0.15983276 Ba 16.59039912 23.07062552 26.48991853 -0.09344442 0.07153415 -0.20109409 Ba 16.60211508 19.92162888 29.83216183 -0.04749774 -0.10028281 0.14357555 Ba 13.16038760 23.09144446 29.84579646 0.06744465 0.01513696 0.13550754 Ba 19.85216338 19.88427751 26.44963269 0.04933813 -0.07171697 -0.16936779 Ba 23.19995498 23.17100982 26.51071128 -0.07515591 -0.04742808 -0.28825774 Ba 23.09594407 19.82727798 29.76955244 0.03713431 0.01157019 0.17526901 Ba 19.90269541 23.10977170 29.83511832 -0.01923263 0.07160594 0.13358975 Ba 26.47780847 19.82429718 26.52503710 -0.22029763 0.06843945 -0.19810838 Ba 29.76468374 23.15372723 26.49634829 0.21658200 0.00113756 -0.14284918 Ba 29.76826148 19.73091530 29.84341653 0.15482941 0.07022521 0.16202896 Ba 26.53914088 23.22071482 29.75965571 -0.19710119 -0.10219279 0.25129126 Ba 0.06262554 26.44787316 26.52676781 -0.30115280 -0.11875136 -0.20595356 Ba 3.34941109 29.74249812 26.47538336 0.12787806 0.27946896 -0.16531674 Ba 3.26683348 26.51897558 29.80054467 0.24060423 -0.18350635 0.29994173 Ba 0.05984498 29.72804126 29.72866289 -0.16367270 0.17822689 0.14094404 Ba 6.57544312 26.45618029 26.50999384 0.09022325 -0.15237964 -0.23943129 Ba 9.96957582 29.82291625 26.51486349 -0.03715530 0.14083173 -0.24917455 Ba 9.93317755 26.44533404 29.75281443 0.00387512 -0.06566270 0.22751207 Ba 6.58016348 29.83730691 29.75190394 0.05979920 0.13655974 0.17668357 Ba 13.28667243 26.50720365 26.53491267 -0.05068114 -0.28182223 -0.31723144 Ba 16.59653907 29.76685039 26.51324390 -0.04676807 0.23287271 -0.20475106 Ba 16.52020163 26.43762785 29.76099703 0.02695072 -0.18899749 0.22829085 Ba 13.21546145 29.82533069 29.80126711 0.02884573 0.14815525 0.17671336 Ba 19.81282986 26.51917546 26.43764482 0.05751327 -0.27847019 -0.20219771 Ba 23.14852099 29.81831014 26.49081780 -0.05764489 0.20446488 -0.17740875 Ba 23.12714787 26.48943232 29.72856636 -0.06548788 -0.13961901 0.24405307 Ba 19.78083256 29.84854472 29.82960699 0.03811511 0.11820517 0.15824549 Ba 26.41979688 26.49148268 26.52119775 -0.09663730 -0.16631351 -0.24504724 Ba 29.81961638 29.80029768 26.42511998 0.13133702 0.15816656 -0.07716882 Ba 29.79758525 26.53113118 29.83742568 0.17401588 -0.08560221 0.14443794 Ba 26.41958080 29.82082214 29.79765073 -0.06357535 0.17667744 0.16759368