500 Lattice="33.07637446824433 0.0 0.0 0.0 33.07637446824433 0.0 0.0 0.0 33.07637446824433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.9576776459447 stress="-0.00023357088410148224 1.8981631626633388e-05 3.939584043137191e-05 1.8981631626633388e-05 -0.00021693545161570436 7.99203579226078e-06 3.939584043137191e-05 7.99203579226078e-06 -0.00022106035193715528" free_energy=-618.9576776459447 pbc="F F F" Ba 0.02716574 0.02219042 0.00267900 -0.12112390 -0.11540188 -0.11990330 Ba 3.27528321 3.35254253 0.03968387 0.19669432 0.12733696 -0.27941744 Ba 3.30435446 0.05683883 3.29113858 0.19913678 -0.27365754 0.13804831 Ba 0.02959319 3.26754970 3.36234816 -0.28875806 0.20588196 0.09176674 Ba 6.65717599 0.00110838 0.03915971 -0.03247441 -0.19005805 -0.17239860 Ba 9.85883797 3.25634367 0.05800835 0.05348515 0.20900530 -0.25925590 Ba 9.94366582 0.03095651 3.36413090 -0.03435782 -0.23010831 0.16348211 Ba 6.66378958 3.32275539 3.26853745 -0.05907290 0.16526574 0.28687761 Ba 13.15659925 0.03639443 0.01072463 0.02980626 -0.16527951 -0.15684251 Ba 16.53600562 3.27500160 0.05314829 0.00479657 0.17224313 -0.23279500 Ba 16.48001934 0.02836239 3.34606900 0.03828274 -0.22763646 0.11314014 Ba 13.26348242 3.35433559 3.32119542 -0.05916776 0.19474270 0.17127775 Ba 19.88726964 0.00357220 0.06275689 -0.03064546 -0.17734440 -0.14467892 Ba 23.08559043 3.35127148 0.02017794 0.05083225 0.11879367 -0.21185921 Ba 23.24335757 0.04805421 3.29859015 -0.08208910 -0.25190190 0.13740217 Ba 19.83841558 3.29819995 3.34522010 0.02683273 0.21199346 0.20706485 Ba 26.51922560 0.03059788 0.00038546 -0.13763975 -0.17266295 -0.21645732 Ba 29.78976140 3.35292101 0.05172853 0.19493019 0.11054235 -0.22232020 Ba 29.80659607 0.02589658 3.27465293 0.19378900 -0.20406843 0.12257198 Ba 26.44527960 3.30471485 3.28756118 -0.17202876 0.24028293 0.18192700 Ba 0.02884417 6.66076874 0.05942181 -0.17747893 -0.00120816 -0.18083943 Ba 3.31035402 10.02246770 0.03838209 0.17004132 -0.06310132 -0.23015075 Ba 3.30777151 6.59225600 3.32681467 0.25246948 0.07002880 0.20156403 Ba 0.06487789 9.90536705 3.30197363 -0.24195091 0.03846057 0.16118380 Ba 6.62858909 6.67701167 0.05823652 -0.03026382 0.00040020 -0.21778136 Ba 9.89284152 9.91090358 0.05304247 0.06661015 0.02388542 -0.18777744 Ba 9.87609826 6.57057092 3.29345904 0.08668114 0.10423529 0.24510088 Ba 6.61696591 9.98604875 3.27879885 0.03097283 -0.03030614 0.32263559 Ba 13.15949460 6.56588471 0.00376756 0.06775001 0.07209280 -0.14698292 Ba 16.58024701 9.91866935 0.02816654 -0.10345435 -0.07983409 -0.16793075 Ba 16.56658596 6.55381174 3.37301622 -0.05446603 0.14629686 0.08738145 Ba 13.16577396 9.94041807 3.29784559 0.07996110 -0.08313576 0.19662994 Ba 19.86801245 6.56417615 0.01163246 -0.07101281 0.07119497 -0.15054445 Ba 23.13269055 9.85963825 0.00821781 -0.03919696 0.02818120 -0.20548214 Ba 23.15091370 6.66945763 3.32976880 -0.10049307 -0.03597072 0.24674154 Ba 19.78941476 9.90667098 3.33645400 0.05505268 -0.04464854 0.27948689 Ba 26.44520964 6.62301385 0.03420967 -0.11798851 0.00617830 -0.22533227 Ba 29.81281487 9.92066441 0.04260375 0.12514018 0.01547444 -0.13229334 Ba 29.78783634 6.56136381 3.34598311 0.18198684 0.08202966 0.13794629 Ba 26.40768269 9.93390937 3.24202851 -0.08033108 0.03293129 0.24433324 Ba 0.00794083 13.23331439 0.00243215 -0.17264528 0.01496773 -0.13473665 Ba 3.25691250 16.57658786 0.01380511 0.21879128 -0.05648465 -0.23982092 Ba 3.35388476 13.25767659 3.33153280 0.15432192 0.00057829 0.21074075 Ba 0.06062161 16.54836289 3.32180104 -0.27824658 -0.05836011 0.12200451 Ba 6.68202581 13.19923678 0.04486469 -0.01138470 0.06609704 -0.22421128 Ba 9.91297870 16.54230301 0.04679752 0.01624565 -0.01570022 -0.21951545 Ba 9.97346600 13.27912381 3.33537076 -0.05108053 -0.03825287 0.25071684 Ba 6.58723169 16.47379343 3.26813624 0.04655551 0.03274934 0.30798606 Ba 13.19894914 13.27469644 0.04242974 0.01841579 -0.05791034 -0.17432581 Ba 16.50863271 16.48177477 0.02580516 0.02768796 0.02712799 -0.16902472 Ba 16.56548042 13.13023004 3.30738175 -0.05396905 0.09473948 0.28187109 Ba 13.22692548 16.60290702 3.29930228 0.04388245 -0.05881847 0.23756877 Ba 19.85741688 13.12717668 0.02952548 -0.00798808 0.08291113 -0.18491448 Ba 23.12435650 16.47653280 0.04061304 -0.07983490 0.10753954 -0.18258056 Ba 23.13796259 13.17772037 3.26680710 -0.07358133 0.04054209 0.28675203 Ba 19.79102450 16.54664385 3.30860339 0.09811539 -0.04496378 0.23161380 Ba 26.40560809 13.27588883 0.00838765 -0.07503378 -0.07013980 -0.24306873 Ba 29.75059288 16.59525277 0.02666254 0.16375204 -0.03776239 -0.18249370 Ba 29.76211157 13.30275880 3.31371226 0.17299634 -0.07999356 0.14067966 Ba 26.40308350 16.49958395 3.28071766 -0.17215432 0.07342842 0.30583901 Ba 0.04827757 19.89420718 0.01105928 -0.20331104 -0.00219062 -0.16147580 Ba 3.25617863 23.21726727 0.00996523 0.26087575 -0.09401530 -0.20615815 Ba 3.27394472 19.82915474 3.31585224 0.28995589 0.06128480 0.16558149 Ba 0.04640506 23.17653240 3.35698513 -0.25647603 -0.09044630 0.13484023 Ba 6.63987238 19.81600869 0.04330062 -0.05790137 0.02153540 -0.19874160 Ba 9.88297838 23.13768612 0.03396691 0.04067626 -0.02655775 -0.19056591 Ba 9.89780672 19.79168503 3.25716876 0.04882372 0.05818453 0.34006434 Ba 6.62390545 23.13511124 3.28702789 0.00635681 0.01434657 0.29121485 Ba 13.18786525 19.89440515 0.01014109 0.07085887 -0.02917904 -0.15703959 Ba 16.49837760 23.19195508 0.01804873 0.05619636 -0.05092642 -0.12509383 Ba 16.58920112 19.76172297 3.37359036 -0.05911151 0.12879318 0.14135061 Ba 13.28398906 23.15438549 3.33509190 -0.04283726 -0.09098698 0.22259875 Ba 19.79790958 19.89136687 0.01579783 0.00933299 -0.05519087 -0.14310850 Ba 23.07802516 23.14129475 0.00956391 0.03716206 -0.06636933 -0.19339035 Ba 23.21309221 19.85834596 3.33162142 -0.10473840 -0.09398714 0.19757694 Ba 19.89315393 23.13874077 3.36990686 -0.09459241 -0.06514915 0.17560310 Ba 26.50194600 19.88608502 0.04909922 -0.26447810 -0.04180985 -0.23582493 Ba 29.70806876 23.12959873 0.05308211 0.19924867 0.05675648 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