500 Lattice="33.293271708866364 0.0 0.0 0.0 33.293271708866364 0.0 0.0 0.0 33.293271708866364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-581.0024893603836 stress="-0.00022722182249785495 1.9425016164861748e-05 1.0346488371481068e-05 1.9425016164861748e-05 -0.00022756474141741914 2.58596403811437e-06 1.0346488371481068e-05 2.58596403811437e-06 -0.00022088005375790848" free_energy=-581.0024893603836 pbc="F F F" Ba 0.00275884 0.05766993 0.00812425 -0.11722140 -0.11930214 -0.10336149 Ba 3.29630916 3.31732552 0.01315522 0.19211516 0.15658520 -0.20913684 Ba 3.34046584 0.02384434 3.32923461 0.13698877 -0.24047327 0.12423065 Ba 0.01007575 3.28984738 3.39155547 -0.27248345 0.14170116 0.06639702 Ba 6.63452127 0.04640231 0.02657912 0.05972047 -0.14608775 -0.15384681 Ba 10.02852392 3.39257200 0.01329581 -0.05260572 0.09495205 -0.20167283 Ba 10.04098948 0.04561347 3.33865954 -0.04854243 -0.21320025 0.14526533 Ba 6.72227658 3.32963304 3.34247217 -0.06770448 0.22917435 0.16401234 Ba 13.30253421 0.02421714 0.05373762 -0.02217479 -0.16339338 -0.20138696 Ba 16.59454225 3.33845899 0.03660319 0.05113624 0.12525580 -0.23391877 Ba 16.59265447 0.00201214 3.27017833 0.06144739 -0.19465814 0.20698467 Ba 13.35297098 3.33910558 3.34368124 -0.04969835 0.15560349 0.20481501 Ba 20.03493379 0.02850714 0.06618934 -0.04105735 -0.16284818 -0.18407085 Ba 23.35695062 3.28398150 0.03538982 -0.06093904 0.17627882 -0.21866425 Ba 23.28782234 0.05391438 3.38815572 0.06842722 -0.22455236 0.13434766 Ba 19.96334625 3.26480810 3.34644653 -0.03562364 0.30560588 0.17494341 Ba 26.67213406 0.01955951 0.03410206 -0.13001243 -0.20052925 -0.18484035 Ba 30.02798999 3.30932910 0.01000149 0.17123877 0.15369063 -0.20499185 Ba 29.98828496 0.05890062 3.26850246 0.17292485 -0.20633849 0.18480276 Ba 26.69591501 3.33946908 3.30185015 -0.20646574 0.14287351 0.29127243 Ba 0.06340015 6.60756765 0.05876097 -0.19324703 0.04299207 -0.15244806 Ba 3.31592674 9.97647278 0.03215484 0.18675279 0.00136822 -0.18005585 Ba 3.27924745 6.62094914 3.39582187 0.29833417 0.07511298 0.17120621 Ba 0.05510695 10.03690621 3.34419464 -0.20639081 -0.06290482 0.16947938 Ba 6.62673315 6.69930392 0.02417656 0.02479314 -0.01003097 -0.10689205 Ba 9.98292920 9.96169728 0.02967394 0.01659594 0.00484764 -0.15169655 Ba 10.04338374 6.64603719 3.34366771 -0.06597688 0.10153978 0.19804180 Ba 6.62706177 10.02793174 3.39483795 0.02332695 -0.02355788 0.19377907 Ba 13.28259580 6.62601417 0.06098312 0.04093367 0.08290100 -0.20484580 Ba 16.70850058 9.90644768 0.06288863 -0.03391689 0.03958593 -0.16673014 Ba 16.58493420 6.59446531 3.34780390 0.12219874 0.09599471 0.21817307 Ba 13.37882584 10.00116631 3.29826604 -0.02883679 -0.00650027 0.25574722 Ba 19.93748511 6.62440104 0.02376428 0.07709622 0.01289084 -0.11336419 Ba 23.35599248 10.03977808 0.00587242 -0.08855894 -0.02979775 -0.19855381 Ba 23.36813126 6.61612065 3.27470819 -0.13789853 0.05646374 0.27409853 Ba 20.03275774 10.01930904 3.34300260 0.01130544 -0.10822726 0.21729976 Ba 26.61815165 6.63981076 0.05159702 -0.11260354 0.00322391 -0.29882977 Ba 29.93792837 9.99542622 0.02637486 0.16086056 0.02190350 -0.16664335 Ba 29.89823411 6.69846199 3.29682349 0.24154413 -0.05725002 0.19791990 Ba 26.61633801 9.93101829 3.27096361 -0.19807365 0.12754632 0.31086596 Ba 0.05764788 13.27582409 0.01480805 -0.18449502 0.02683872 -0.18717207 Ba 3.26915020 16.69718093 0.04144715 0.21907549 -0.03901393 -0.24428014 Ba 3.27451507 13.36749318 3.32694485 0.28401379 -0.03674481 0.22949626 Ba 0.00986798 16.65354247 3.30657864 -0.22134124 0.02149611 0.19577068 Ba 6.69301573 13.31073398 0.04494526 -0.06440966 -0.03073297 -0.19056344 Ba 9.96367972 16.58296205 0.00564041 0.05649548 0.08115686 -0.14390216 Ba 9.98903338 13.24569718 3.30130622 0.03577173 0.05938172 0.31613303 Ba 6.62522445 16.58588596 3.27814449 0.07144474 0.08021797 0.26603752 Ba 13.38742852 13.32784610 0.01579150 -0.02863731 -0.06540995 -0.15476998 Ba 16.58022930 16.61881381 0.01688195 0.05011402 0.02427249 -0.12739763 Ba 16.70536756 13.26492052 3.38712917 -0.06426922 0.05377974 0.17211399 Ba 13.33277664 16.57532427 3.35182245 -0.06202393 -0.00731474 0.19530256 Ba 19.91931593 13.36024104 0.05137474 -0.01090176 -0.06124612 -0.21384910 Ba 23.24200856 16.61389607 0.02989450 0.07295473 0.02556340 -0.19256590 Ba 23.28229753 13.29086546 3.26955315 0.07244827 -0.00504400 0.32489438 Ba 20.07434629 16.59245640 3.31435677 -0.11670834 0.11897527 0.29246202 Ba 26.69808600 13.37774255 0.04375303 -0.17631713 -0.02417666 -0.18506347 Ba 29.90266994 16.68846551 0.03997231 0.24442934 -0.04956840 -0.20358468 Ba 30.00628224 13.35639508 3.38528066 0.15894976 -0.05159201 0.12224264 Ba 26.68709421 16.69726091 3.31029222 -0.30723319 -0.06896369 0.25962304 Ba 0.05045196 20.01209054 0.03627313 -0.21636392 0.00478246 -0.18475949 Ba 3.27462339 23.34388902 0.05326487 0.19367675 -0.02868404 -0.23231439 Ba 3.31119304 20.03400235 3.26583258 0.25880666 -0.04013645 0.31413294 Ba 0.00704248 23.35301053 3.32143828 -0.23128087 -0.01933783 0.17537861 Ba 6.64248503 20.05159177 0.02058716 0.02826522 -0.05419782 -0.13653837 Ba 9.91990202 23.30611051 0.03539698 0.07106165 -0.04388365 -0.14490101 Ba 9.99577989 19.91715949 3.33457047 -0.04466166 0.03131870 0.16194391 Ba 6.63878405 23.37162907 3.38601465 0.06527932 -0.13382996 0.22007298 Ba 13.37296758 20.03905455 0.04916611 -0.11009346 -0.08290293 -0.15481239 Ba 16.64221861 23.23482126 0.01714505 0.03932765 0.07556860 -0.16716928 Ba 16.63836881 19.92431873 3.33116760 0.06325476 0.02655938 0.23813567 Ba 13.37685095 23.34068286 3.29190699 -0.07259105 -0.04743630 0.23271612 Ba 19.95180303 19.91144505 0.03906897 -0.00644531 0.02981410 -0.12857058 Ba 23.28043364 23.22849583 0.02766123 -0.02562826 0.03428035 -0.14330293 Ba 23.35905736 20.00456107 3.30932989 -0.12361297 -0.01449411 0.29611442 Ba 19.90475404 23.34946514 3.38214654 0.04116989 -0.15362539 0.16196543 Ba 26.68531449 19.91263382 0.00765197 -0.20261760 0.08360583 -0.22622608 Ba 29.96710105 23.36532659 0.02518392 0.14021637 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0.00476529 -0.02351063 -0.21127675 Ba 16.60788888 16.61163616 26.62772636 0.08575307 0.03317117 -0.18766487 Ba 16.66260905 13.27070502 30.01359098 -0.07006793 0.01552040 0.13827526 Ba 13.27026888 16.69939596 29.93765669 0.08985558 -0.08395900 0.17984942 Ba 19.90137284 13.27116709 26.68618792 0.02520057 0.04796446 -0.26270831 Ba 23.27135637 16.65518137 26.63735050 -0.01127923 -0.04386433 -0.20822885 Ba 23.26960067 13.25159735 29.93624266 0.03002995 0.12855329 0.15894248 Ba 19.92545658 16.69963438 29.92760463 0.02388130 -0.03565168 0.14031493 Ba 26.67052661 13.34387224 26.59598466 -0.24340678 0.02152647 -0.16960097 Ba 29.97587125 16.66838217 26.64493694 0.20207913 -0.05183257 -0.16807720 Ba 29.91463681 13.31707413 29.95431021 0.16772809 0.03953011 0.16832514 Ba 26.63897598 16.71097341 29.96027917 -0.20091521 -0.07913290 0.18722714 Ba 0.03009274 20.04899592 26.61735631 -0.19744466 -0.01203606 -0.13750490 Ba 3.37981714 23.35321161 26.60161208 0.10830011 -0.07478755 -0.14438598 Ba 3.30341481 19.97147553 29.95929470 0.13722964 0.02842825 0.18649166 Ba 0.00262410 23.37352688 29.98378880 -0.14196786 -0.05655505 0.13480750 Ba 6.62798889 19.92992743 26.63530437 0.07393543 0.05913052 -0.17903731 Ba 9.93495919 23.33380010 26.58473393 0.07060238 -0.12830239 -0.12409291 Ba 10.03429511 19.92040954 29.98354426 -0.09041465 0.10836028 0.10810348 Ba 6.59585702 23.35301799 29.92363000 0.10161083 -0.07405391 0.17498638 Ba 13.34591743 19.91521638 26.67201159 -0.06120117 0.10592026 -0.25551217 Ba 16.73800652 23.24127084 26.63828579 -0.10393317 0.04986720 -0.19964482 Ba 16.67155497 20.02867967 30.00712677 -0.02575535 -0.05911292 0.12192939 Ba 13.32406956 23.30965257 30.01083571 -0.01687177 -0.04861084 0.10143163 Ba 20.02503397 19.98310101 26.57375633 -0.05534882 -0.09798019 -0.18988871 Ba 23.22897274 23.36144401 26.66784391 0.07647109 -0.03286583 -0.24155642 Ba 23.27549234 19.99947113 29.99922266 0.01061090 -0.00704821 0.13230324 Ba 19.97543556 23.24184657 29.92869881 0.02732272 0.03855831 0.19777020 Ba 26.61554077 19.94990785 26.64845695 -0.20087123 0.07650513 -0.20645364 Ba 30.01749964 23.37914730 26.64372716 0.15713875 -0.09411703 -0.14263984 Ba 30.00183056 19.89361354 29.91653960 0.16207575 0.07050294 0.15236620 Ba 26.70098670 23.29397089 29.98319831 -0.16973424 -0.04467806 0.14514806 Ba 0.04384526 26.59926368 26.60034058 -0.27737032 -0.14521230 -0.11038431 Ba 3.35040600 29.90363545 26.61155977 0.14780852 0.26520352 -0.06292288 Ba 3.27758416 26.64177000 29.94752975 0.18382335 -0.11881377 0.23378469 Ba 0.04551210 29.97549732 29.94618848 -0.11440449 0.10460516 0.08503873 Ba 6.68828608 26.58643005 26.59312884 0.02788827 -0.10729270 -0.13140717 Ba 10.08014657 29.89836261 26.61000210 -0.02674935 0.21475836 -0.12727069 Ba 10.03803574 26.66617594 29.98394102 -0.05100757 -0.20049287 0.18676514 Ba 6.67690738 29.90119363 29.96222032 0.01299885 0.14473539 0.11442316 Ba 13.31998976 26.56923227 26.69055852 0.08974690 -0.14677922 -0.25423658 Ba 16.70308697 30.01159700 26.64133955 -0.05541017 0.13688983 -0.15393206 Ba 16.71114959 26.58680916 29.95018949 -0.04641066 -0.12476728 0.17411259 Ba 13.33363341 29.94933955 30.01502885 0.04622014 0.13734181 0.12348669 Ba 20.02538722 26.69100654 26.69858634 -0.04143811 -0.24034033 -0.27987036 Ba 23.25064292 29.95363464 26.61074219 0.04358257 0.21191327 -0.08112340 Ba 23.36088425 26.63695782 30.01428862 -0.04090349 -0.14521229 0.19979037 Ba 19.96229015 29.93411098 30.02264836 0.02321551 0.16181777 0.16533921 Ba 26.60285308 26.66484749 26.64017231 -0.18833425 -0.23785078 -0.10842332 Ba 29.90901237 29.93666691 26.63172824 0.21714319 0.19075336 -0.05904690 Ba 30.00679618 26.60922687 30.01779964 0.15397715 -0.07186896 0.15200930 Ba 26.68796998 29.96360489 30.00331551 -0.13425906 0.16655284 0.15237464