4000 Lattice="64.77502246262975 0.0 0.0 0.0 64.77502246262975 0.0 0.0 0.0 64.77502246262975" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5930.321296795833 stress="-23.42675672343521 -1.3829757844370647 1.4355280738968546 -1.3829757844370647 -23.340111197391707 -0.7464165183141631 1.4355280738968546 -0.7464165183141631 -22.968236203274337" pbc="F F F" Ba 0.05977136 -0.06331816 -0.04687467 -0.15130248 -0.13488363 -0.12491626 Ba 3.19868051 3.26360713 -0.05855235 0.16159649 0.15209028 -0.30701284 Ba 3.27446581 -0.05434663 3.22280168 0.05839210 -0.28771491 0.16898536 Ba 0.00599209 3.26600494 3.22905520 -0.32991647 0.03946383 0.15138875 Ba 6.43336839 0.06128938 -0.03860010 0.05564393 -0.25127902 -0.19622892 Ba 9.66616016 3.18970491 -0.01981977 0.01116883 0.19218587 -0.28306372 Ba 9.77794546 0.04719390 3.28777039 -0.11726724 -0.35577652 0.05073123 Ba 6.39758003 3.26463738 3.28487481 0.13166254 0.17848694 0.14590321 Ba 13.01323622 -0.05423985 0.01601853 0.00042688 -0.18901837 -0.22660326 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42.08417250 -0.25501685 0.08961921 0.02611916 Ba 6.51646105 25.85033895 38.82175599 -0.00827172 0.13939690 0.06222878 Ba 9.76810740 29.20743230 38.88230838 -0.04296597 -0.17878190 -0.06797869 Ba 9.65706508 25.87412625 42.13551095 0.02269602 0.05711165 -0.09246771 Ba 6.51976081 29.19033760 42.16997844 -0.05495312 -0.13879155 -0.02269364 Ba 12.98986295 25.84595463 38.81882927 -0.14538691 0.08275579 0.09755269 Ba 16.15070181 29.16861386 38.90551618 0.06020013 -0.04073103 -0.01540700 Ba 16.21952059 25.88530859 42.05700897 -0.11909669 0.02385670 0.13038869 Ba 12.90723147 29.19926546 42.05956776 0.08631261 -0.10672831 0.14603516 Ba 19.38578103 25.91803060 38.89868591 0.11212662 -0.04561271 -0.16247059 Ba 22.73282434 29.11086840 38.89764633 -0.12930006 0.07005330 -0.08141486 Ba 22.68496969 25.88149253 42.06473499 -0.05481877 0.03288213 0.04434726 Ba 19.40607861 29.10185812 42.03993814 0.04841830 0.12141344 0.05989685 Ba 25.84561157 25.89601067 38.91982953 0.14432539 -0.03035842 -0.13805946 Ba 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38.84256063 0.10983324 0.26592790 0.02556303 Ba 35.57824703 58.34153428 42.08380931 0.04109710 -0.23604278 0.04509714 Ba 32.33185799 61.53821985 42.05099944 -0.02105066 0.25931850 0.08257324 Ba 38.90166644 58.26693384 38.85245007 -0.00790803 -0.18843873 0.04777367 Ba 42.08132593 61.53420531 38.87705968 0.07518669 0.26209346 -0.02485101 Ba 42.18792086 58.35328673 42.07431436 -0.08379542 -0.32389541 0.02531336 Ba 38.91383865 61.48909991 42.10380095 -0.06323628 0.27858646 -0.01059890 Ba 45.36650878 58.28063193 38.82288355 -0.10535699 -0.20551100 0.02361890 Ba 48.48283849 61.49269356 38.81505996 0.10732089 0.32687324 0.09709313 Ba 48.55905041 58.33092683 42.08212957 0.02360077 -0.24049928 0.05789131 Ba 45.32929022 61.51245525 42.11758545 0.01891404 0.28547933 -0.00160717 Ba 51.76305762 58.35837675 38.78101354 0.03667138 -0.37306059 0.08393966 Ba 55.00851091 61.56962351 38.85856039 0.01505765 0.25287822 0.00879065 Ba 54.96047169 58.35438594 42.03273751 0.11184588 -0.34004851 0.11058496 Ba 51.82148621 61.48005023 42.16152775 -0.05860132 0.32025623 -0.05535044 Ba 58.28820572 58.31030307 38.92034290 -0.24395791 -0.21504804 -0.04165364 Ba 61.47192019 61.53290482 38.81049463 0.27320323 0.23758357 0.05854251 Ba 61.56349844 58.29054204 42.18470689 0.28074797 -0.12911721 -0.10886282 Ba 58.30173684 61.56350075 42.07167138 -0.20158721 0.26785582 0.04748697 Ba 0.02445987 -0.02976135 45.39823167 -0.25089811 -0.24038132 -0.07934517 Ba 3.24194606 3.19881369 45.39804849 0.19244077 0.25490586 -0.08622896 Ba 3.18542826 0.00323179 48.57780699 0.23332817 -0.30919100 0.06530844 Ba -0.06425774 3.21837933 48.54444041 -0.28425191 0.22347981 0.03702411 Ba 6.51693672 0.03418242 45.35300512 -0.04803818 -0.30251494 -0.04880784 Ba 9.66403435 3.23910955 45.40132675 0.15515994 0.27245607 -0.12452846 Ba 9.71253664 -0.01740995 48.63282408 0.07502266 -0.31580832 -0.12514620 Ba 6.53335474 3.18612808 48.52893935 -0.04838379 0.30799224 0.09446499 Ba 12.99569452 0.02120215 45.28918341 -0.05523890 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42.05065534 61.57865535 -0.04692224 0.08493330 0.19401517 Ba 25.94210941 38.94803561 58.33063341 -0.09975275 -0.08655700 -0.34359563 Ba 29.13505406 42.15838797 58.25800712 0.00261657 -0.01183794 -0.14951919 Ba 29.10228607 38.80219757 61.50782960 0.06976844 0.09872952 0.29137180 Ba 25.85001184 42.10145165 61.51402658 0.13078873 0.02916026 0.27980967 Ba 32.32367790 38.85165544 58.26151296 0.06364709 -0.02986896 -0.25685885 Ba 35.59030530 42.13723800 58.34650527 0.06194651 -0.09990548 -0.35701794 Ba 35.56233056 38.80584996 61.48177318 0.06545795 0.04653107 0.22886010 Ba 32.37159691 42.02089711 61.52304405 -0.05847219 0.04989683 0.26876310 Ba 38.90978350 38.80780140 58.31985114 -0.05582966 0.05947036 -0.34983183 Ba 42.12521116 42.04663009 58.30435905 0.03378903 0.05285178 -0.21841677 Ba 42.21920948 38.80624928 61.52247780 -0.08395445 0.08299564 0.29375950 Ba 38.87225203 42.08661005 61.50416874 0.02321737 -0.09256401 0.27523802 Ba 45.37761024 38.87245658 58.28725984 -0.03967336 -0.06632189 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61.49337332 0.25448031 -0.08326103 0.34161551 Ba 0.00306028 48.54670942 61.56535318 -0.28689873 0.03429852 0.19865959 Ba 6.47451754 45.36850601 58.24413050 0.05301772 -0.05018097 -0.19679941 Ba 9.62427156 48.53779394 58.35126243 0.06368813 0.08973699 -0.33088938 Ba 9.75436069 45.36071069 61.49367730 -0.08238750 -0.04484097 0.31906088 Ba 6.50095833 48.60426747 61.57069905 0.01301235 -0.02480803 0.26591792 Ba 12.93652172 45.41044072 58.29959494 0.08430674 -0.09533630 -0.27071754 Ba 16.25244562 48.50382910 58.34246189 -0.09880306 0.12917865 -0.38272282 Ba 16.17127019 45.31985495 61.48955658 -0.00019092 -0.07161602 0.27357096 Ba 12.90324300 48.60817996 61.56106241 0.08432472 -0.02268358 0.22794159 Ba 19.48672223 45.37998425 58.25114522 -0.03244028 -0.10079177 -0.20817164 Ba 22.76549193 48.55151258 58.32141269 -0.11751852 0.11916923 -0.26511906 Ba 22.72895477 45.31603222 61.58743721 -0.06833296 0.05825260 0.25068468 Ba 19.39281258 48.52286064 61.50727356 0.10709669 0.03374633 0.27098715 Ba 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0.03123024 0.01960592 -0.22076373 Ba 48.63851691 45.31848707 61.52046460 -0.08774415 0.05665349 0.26166332 Ba 45.27137234 48.61562423 61.53507890 0.08004517 -0.07735891 0.21961361 Ba 51.82691616 45.40294155 58.28892761 0.04056306 -0.08450838 -0.18096675 Ba 55.12115713 48.56391118 58.33499045 -0.15276341 0.09888726 -0.28074420 Ba 55.08652751 45.36497624 61.57085248 -0.04395169 -0.06594516 0.22079717 Ba 51.87600951 48.53539241 61.56574119 -0.06722788 0.08964409 0.21815638 Ba 58.33061968 45.35830069 58.24602742 -0.28782050 -0.12524824 -0.20137105 Ba 61.47899657 48.53671995 58.26437594 0.34583349 0.13824440 -0.14343924 Ba 61.60032020 45.38025265 61.55241464 0.23292514 -0.03624550 0.19914823 Ba 58.31338210 48.51847378 61.50188025 -0.15825315 0.07945835 0.32215766 Ba 0.03174714 51.88481119 58.28666433 -0.28671168 -0.08198784 -0.14288649 Ba 3.21031736 55.11904451 58.25632909 0.30653470 -0.19672587 -0.14513643 Ba 3.18825677 51.71547446 61.54845935 0.20871722 0.08555345 0.24462519 Ba 0.03116242 55.07905395 61.52995230 -0.26368185 -0.06368200 0.25497557 Ba 6.55097973 51.88330128 58.32185445 -0.10618828 -0.08598432 -0.31612955 Ba 9.77308274 55.00277586 58.27099694 -0.03743863 0.06619066 -0.19366203 Ba 9.74879663 51.77228214 61.58456805 -0.05019418 0.04047630 0.25878160 Ba 6.44350340 54.98360317 61.57354261 0.04300830 -0.00432937 0.23521700 Ba 12.93657728 51.87516903 58.34704711 0.10053373 -0.14946099 -0.34400882 Ba 16.24706304 55.07421130 58.25941296 -0.10597866 -0.05177332 -0.09250242 Ba 16.19722585 51.79507169 61.51442933 0.01158414 0.04019906 0.24645596 Ba 12.89699769 55.01157837 61.58023808 0.07784210 0.07151750 0.23049006 Ba 19.42241775 51.86229754 58.31653636 0.04584712 -0.10130881 -0.28178164 Ba 22.61941419 55.09483608 58.34412719 0.12025327 -0.13016393 -0.38093149 Ba 22.64498133 51.84873679 61.50387910 -0.01260617 -0.06862134 0.26329280 Ba 19.46482683 55.10580693 61.55178572 -0.10235286 -0.05000381 0.29955663 Ba 25.91508790 51.86699865 58.31166197 -0.05241461 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51.84303140 61.48403658 0.02271485 -0.07336069 0.33091292 Ba 45.25172291 55.02731826 61.53783052 0.09007776 0.02823893 0.30793878 Ba 51.77085780 51.88236442 58.30515058 0.07158426 -0.12693750 -0.27534373 Ba 55.06299524 54.94215144 58.34433719 -0.11200126 0.14531948 -0.27636387 Ba 55.05740065 51.81985170 61.55526038 -0.03265349 -0.01952814 0.26533760 Ba 51.76303864 55.14017248 61.56885784 0.05007993 -0.07732559 0.22900722 Ba 58.31345898 51.86578288 58.25429258 -0.20374371 -0.10462662 -0.13169699 Ba 61.48752368 55.08489687 58.29526639 0.40487902 -0.07491004 -0.13276257 Ba 61.47196024 51.85032287 61.58186060 0.22606633 -0.04298442 0.19246292 Ba 58.29942077 55.09289663 61.47803154 -0.19430530 -0.06388903 0.37495600 Ba 0.02350768 58.32062503 58.29018350 -0.40408307 -0.13007683 -0.19944537 Ba 3.25346724 61.51906218 58.27911846 0.15636923 0.33725942 -0.10870999 Ba 3.19064709 58.23646586 61.47250147 0.24453441 -0.06325206 0.39476501 Ba -0.00672893 61.53911881 61.50437998 -0.14717611 0.16366119 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45.33326137 61.55677370 61.57310054 -0.00804031 0.23037525 0.21651465 Ba 51.74425078 58.35926440 58.27775465 0.06817380 -0.32883665 -0.17178931 Ba 55.10357526 61.57255729 58.23577039 -0.03726436 0.26761264 -0.11651786 Ba 55.05884627 58.30072289 61.52431136 -0.05293233 -0.17329812 0.23898927 Ba 51.89180735 61.57950224 61.50308739 -0.05409052 0.20220594 0.21774136 Ba 58.35706410 58.29369544 58.33917249 -0.30124709 -0.15231410 -0.26450662 Ba 61.58133388 61.57799177 58.30710900 0.23156160 0.25418599 -0.08453224 Ba 61.48912633 58.33331712 61.58732328 0.29713062 -0.11132391 0.27009391 Ba 58.25344866 61.55015100 61.56128795 -0.10179440 0.27526582 0.23811795