864 Lattice="39.44789945352676 0.0 0.0 0.0 39.44789945352676 0.0 0.0 0.0 39.44789945352676" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1126.6035196760072 pbc="F F F" Ba 0.05517056 0.02583485 -0.01392585 56 -0.11256448 -0.12285942 -0.10075182 Ba 3.28680150 3.31092970 0.06569137 56 0.14388740 0.16660335 -0.27406237 Ba 3.34193214 0.01456327 3.34577233 56 0.08157484 -0.31348841 0.05714039 Ba -0.01008413 3.28403506 3.33385929 56 -0.26640581 0.15006351 0.04978416 Ba 6.61940192 0.04171734 0.01247263 56 -0.02412587 -0.20621321 -0.18253884 Ba 9.80327654 3.29031251 0.03484155 56 0.07949595 0.21341552 -0.21321828 Ba 9.85844280 0.01309098 3.32902479 56 0.03129182 -0.25147559 0.06908924 Ba 6.54296046 3.29085188 3.33640768 56 0.12271373 0.27948517 0.19322300 Ba 13.21106517 0.05281570 -0.06387788 56 -0.04235727 -0.14910454 -0.12405405 Ba 16.46626921 3.31294324 0.04356218 56 -0.02523730 0.09826542 -0.24882921 Ba 16.48653117 -0.00240435 3.27646916 56 -0.05715016 -0.22857623 0.15794331 Ba 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