1372 Lattice="45.76116819341065 0.0 0.0 0.0 45.76116819341065 0.0 0.0 0.0 45.76116819341065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1884.0447269680094 stress="-9.651571370517832 0.22142349184116839 -0.9324662757640354 0.22142349184116839 -9.391633656309068 -0.9319347764898112 -0.9324662757640354 -0.9319347764898112 -9.149300318391953" pbc="F F F" Ba 0.00144791 -0.03591931 -0.02579058 -0.13371647 -0.14515634 -0.13760280 Ba 3.25178705 3.23481422 0.03840841 0.14916935 0.21303738 -0.37248764 Ba 3.30665945 0.01801941 3.22440041 0.13075562 -0.34436714 0.21652487 Ba 0.00774768 3.21080043 3.23844669 -0.33590951 0.22837543 0.13739016 Ba 6.49060145 0.01424664 0.01566888 0.08578157 -0.23734464 -0.24627817 Ba 9.72597755 3.33339344 -0.00601562 0.07067301 0.08451377 -0.28700715 Ba 9.76912569 0.02320056 3.31658249 0.07780408 -0.23987479 0.08416925 Ba 6.54718757 3.27428110 3.20782434 0.02903223 0.22081690 0.35489133 Ba 13.03517688 0.05801245 -0.01640671 -0.03365421 -0.18678158 -0.19074713 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26.14036689 0.00849787 0.20950188 -0.01528804 Ba 29.33125942 39.21814126 29.36252579 0.06181743 -0.25651031 0.07230818 Ba 26.11903935 42.45471598 29.37812161 0.04299537 0.22595403 0.05061220 Ba 32.68511602 39.25189605 26.19069708 -0.07072240 -0.30757446 -0.06637725 Ba 35.94467535 42.49951111 26.15886200 -0.03299355 0.28204329 -0.02712946 Ba 35.92285771 39.22830811 29.35331670 -0.00080522 -0.23144851 0.10846701 Ba 32.64481862 42.50117333 29.37267714 -0.00718702 0.20361401 0.08514919 Ba 39.17147632 39.26841798 26.15513188 -0.14706932 -0.30859341 -0.08467132 Ba 42.44518975 42.45861237 26.10064301 0.21530433 0.23797430 0.00792525 Ba 42.45563968 39.26405973 29.36561483 0.27093535 -0.19290174 0.06951938 Ba 39.16399958 42.46536239 29.36218041 -0.08292438 0.29282424 0.05897608 Ba 0.02037913 -0.01886360 32.69831453 -0.16526612 -0.20177587 0.00793980 Ba 3.32194915 3.21274941 32.62317071 0.16968768 0.27365164 0.01807495 Ba 3.33191267 0.05371524 36.00983938 0.11024132 -0.30105210 -0.05797692 Ba 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13.02888916 42.44582573 -0.07917614 0.05726051 0.20977838 Ba 13.12479358 16.28451345 42.44758574 0.01234961 -0.02233668 0.23801484 Ba 19.52528509 13.06454615 39.17711769 0.13507152 -0.03648016 -0.24503082 Ba 22.89227486 16.28353546 39.23588603 0.01623392 0.02072480 -0.20736625 Ba 22.91175284 13.06142120 42.48837018 -0.07137758 0.01618400 0.19400332 Ba 19.67612177 16.35346782 42.51688081 -0.05352637 -0.00874350 0.17829321 Ba 26.11754356 13.05177767 39.25975863 0.06564803 0.05074011 -0.27193869 Ba 29.49759577 16.29322988 39.25443973 -0.10345072 0.04259157 -0.28582493 Ba 29.46932934 13.03355839 42.44645618 -0.05233078 0.09954046 0.24117816 Ba 26.15058914 16.39064562 42.54589831 0.00311373 -0.05030875 0.15746797 Ba 32.70964451 13.05512108 39.17146531 0.00755099 0.09302328 -0.21910554 Ba 36.01961949 16.33658465 39.24987214 -0.14624142 0.02414671 -0.27624532 Ba 35.98872809 13.07856940 42.42793575 -0.05487469 -0.07811155 0.25475721 Ba 32.77496286 16.36022885 42.54706389 -0.03898310 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39.24232922 0.05699660 -0.07993175 -0.27740478 Ba 16.33042554 19.61852938 42.53852182 0.00105523 0.00548732 0.12413828 Ba 13.00748317 22.93345265 42.52662226 0.02154956 -0.07013578 0.19112534 Ba 19.62379066 19.54280876 39.16646169 -0.08538426 0.07119457 -0.16150808 Ba 22.84896160 22.90164114 39.26207768 0.06474674 -0.00170892 -0.36674261 Ba 22.87104631 19.65635956 42.43010999 0.04426348 -0.03804117 0.21935477 Ba 19.66225031 22.85884551 42.47454662 -0.08437594 0.02404899 0.19725365 Ba 26.12965179 19.60696477 39.18168380 0.01868418 -0.07852689 -0.18326786 Ba 29.36867543 22.84222583 39.17969456 0.11891267 0.03995453 -0.14765878 Ba 29.40245278 19.56291172 42.53654917 0.04513677 0.05248818 0.16907237 Ba 26.21251227 22.88758313 42.47296590 -0.00826002 -0.03266579 0.24110346 Ba 32.64705000 19.65674602 39.25103872 0.03678111 -0.06306315 -0.25037441 Ba 35.98241656 22.92853196 39.18326605 -0.06700081 -0.04634439 -0.19256943 Ba 35.98995902 19.64458134 42.43687448 -0.06361401 0.00856598 0.21858039 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0.07278415 -0.26628101 Ba 16.30704624 29.39240206 39.25461146 0.06141885 0.05053686 -0.27054888 Ba 16.30395221 26.10150172 42.48660447 0.08730990 0.03121980 0.24648733 Ba 13.08308462 29.44167824 42.54934323 -0.03069904 -0.08715832 0.21047743 Ba 19.62989662 26.15101176 39.18519415 -0.03247663 0.05789414 -0.23598641 Ba 22.92246700 29.42999202 39.25105413 -0.07136363 -0.07776767 -0.29184702 Ba 22.93722642 26.13126401 42.43644027 -0.06111161 0.04209693 0.23585220 Ba 19.55497234 29.45730701 42.48090496 0.06953858 -0.08496027 0.19542523 Ba 26.24215738 26.07434507 39.24647964 -0.08983311 0.08251995 -0.34056979 Ba 29.42426742 29.36504401 39.27481931 -0.05920845 0.05915028 -0.38232004 Ba 29.46567820 26.20963528 42.44180716 -0.02744036 -0.12065453 0.27054668 Ba 26.15036177 29.38818900 42.49584099 0.04619121 0.02160602 0.24036571 Ba 32.71165413 26.16492640 39.21644450 -0.03256096 -0.04257567 -0.31815075 Ba 35.98165173 29.43233488 39.18470885 -0.04795311 0.00923896 -0.14420761 Ba 35.91341877 26.21286806 42.52183236 0.04862175 -0.04048730 0.19557313 Ba 32.64895414 29.36905958 42.45968521 0.07584427 0.10922127 0.25429817 Ba 39.23856765 26.10169490 39.26885855 -0.23337582 0.09433398 -0.22310887 Ba 42.54096047 29.43770120 39.17659616 0.22257264 -0.06074201 -0.19687872 Ba 42.51897263 26.15132905 42.44892740 0.22042509 0.00560843 0.23045477 Ba 39.27657448 29.36253887 42.50989149 -0.21440435 0.04838588 0.22690554 Ba -0.05643208 32.74025785 39.20824837 -0.22803872 -0.06850150 -0.15133022 Ba 3.25182295 35.95951251 39.17340967 0.23906642 -0.01662889 -0.12052613 Ba 3.24617509 32.74827242 42.52355080 0.21612175 -0.04977566 0.21572244 Ba 0.02420529 35.88212649 42.44911251 -0.25378196 0.03469484 0.23093551 Ba 6.49868051 32.71439967 39.19841278 0.10760550 -0.03159793 -0.14357698 Ba 9.74195033 36.01649792 39.20995812 0.05284334 -0.15276023 -0.23298922 Ba 9.84671727 32.67271489 42.51441136 -0.13594902 0.03510593 0.20868837 Ba 6.48386900 35.99505696 42.52175063 0.07021125 -0.10561844 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39.25581773 -0.11549150 -0.13091523 -0.38232605 Ba 35.97627781 32.74850899 42.49717930 -0.03546686 -0.14388198 0.20285811 Ba 32.72381010 35.90345821 42.46140489 -0.02877717 0.05176996 0.22884676 Ba 39.23438415 32.64949898 39.21579465 -0.26888079 -0.01553925 -0.25479938 Ba 42.42949605 35.94958089 39.17844222 0.32707113 -0.03140563 -0.06711344 Ba 42.51783122 32.62653262 42.45973154 0.18726240 0.05046120 0.19920182 Ba 39.20630230 35.94324282 42.42904603 -0.08401975 -0.06208521 0.32747268 Ba -0.06175893 39.22119550 39.23902576 -0.27616971 -0.13884278 -0.16322252 Ba 3.24227021 42.49156105 39.19302330 0.20340006 0.26335380 -0.08654181 Ba 3.21202424 39.16892988 42.54877904 0.17816541 -0.09865657 0.24693236 Ba 0.06120636 42.45623812 42.43077615 -0.16839187 0.17921506 0.17781560 Ba 6.51324023 39.22695619 39.24004881 0.00427143 -0.18357622 -0.23905136 Ba 9.78131286 42.51265713 39.22417092 0.00681854 0.27568920 -0.15769991 Ba 9.76883363 39.17249347 42.45227532 0.05756033 -0.14128748 0.28678061 Ba 6.58921396 42.44990706 42.55359942 -0.04991205 0.18921241 0.17669089 Ba 13.00981179 39.27732153 39.18699911 0.09600110 -0.28906052 -0.11856021 Ba 16.34554531 42.53709231 39.22028645 -0.00714480 0.21024106 -0.14086394 Ba 16.39667682 39.23863406 42.43310602 -0.10190142 -0.20686876 0.20825465 Ba 13.03556673 42.45944535 42.52193036 0.01415147 0.17621710 0.19029066 Ba 19.68197162 39.19355927 39.16507746 -0.10553755 -0.14660239 -0.15327036 Ba 22.92843051 42.43745589 39.24249648 -0.07072809 0.30771852 -0.15123593 Ba 22.90160571 39.25400582 42.53666037 -0.04700571 -0.23805033 0.24251260 Ba 19.55848980 42.45699399 42.54630058 0.05514988 0.20534337 0.15142666 Ba 26.19831247 39.24182130 39.27760610 -0.05478225 -0.27198328 -0.30840179 Ba 29.46750794 42.49300677 39.22922370 -0.04939820 0.27886177 -0.19395652 Ba 29.38555589 39.19845108 42.48192317 0.09738770 -0.13709164 0.30359573 Ba 26.15602514 42.45728097 42.47698082 0.02877070 0.25388494 0.23151907 Ba 32.67004686 39.28544849 39.19812460 0.03130377 -0.27476849 -0.19048769 Ba 35.94285836 42.51215526 39.28727238 0.02727407 0.23970683 -0.19284201 Ba 35.93099809 39.16323305 42.48739597 -0.05418738 -0.08412785 0.29171081 Ba 32.70496153 42.54177649 42.55014942 -0.02519183 0.14494381 0.19661832 Ba 39.21795483 39.19938926 39.28290064 -0.21558625 -0.09181934 -0.28580050 Ba 42.52144773 42.45997181 39.17012541 0.21244951 0.22700128 -0.07643895 Ba 42.46572836 39.21912599 42.49595058 0.27246099 -0.14557273 0.22817168 Ba 39.25818534 42.42966157 42.52370804 -0.13560585 0.25321245 0.22170088