500 Lattice="33.094401234860385 0.0 0.0 0.0 33.094401234860385 0.0 0.0 0.0 33.094401234860385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-614.5883373545221 stress="-2.3332138643069857 -0.22548284675093022 -0.5848423891165151 -0.22548284675093022 -2.623543397681715 0.5361248233121785 -0.5848423891165151 0.5361248233121785 -2.4156961117636224" pbc="F F F" Ba -0.00683396 -0.00653707 0.02245745 -0.08532256 -0.08132634 -0.09019434 Ba 3.33390568 3.34970875 -0.01991117 0.12518366 0.07317951 -0.21477666 Ba 3.32727351 -0.02353230 3.32958287 0.10272273 -0.18446679 0.17127318 Ba 0.00866253 3.34131041 3.33051927 -0.22898271 0.03535856 0.15130004 Ba 6.60130441 -0.04155392 0.05526130 0.01285800 -0.14802183 -0.19155887 Ba 9.90144131 3.34002444 0.01520236 0.02433200 0.16207811 -0.20355573 Ba 9.87895348 0.03520512 3.29629776 0.05310367 -0.19312884 0.21183035 Ba 6.63766240 3.32101161 3.30816282 -0.05808058 0.18145504 0.25239724 Ba 13.17936073 0.03011590 0.05097046 0.04479094 -0.12983088 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