864 Lattice="39.42016259787542 0.0 0.0 0.0 39.42016259787542 0.0 0.0 0.0 39.42016259787542" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1137.1340699739865 stress="-4.614100421165057 1.0261502995526683 1.0286113956985012 1.0261502995526683 -4.977871829921241 -0.24769608890426298 1.0286113956985012 -0.24769608890426298 -5.024288256893502" pbc="F F F" Ba -0.00367303 -0.04203167 0.03414773 -0.12248829 -0.14989410 -0.14322883 Ba 3.23249594 3.29309768 -0.06274582 0.23018357 0.14039538 -0.24417216 Ba 3.25659603 0.00254966 3.33398886 0.21672070 -0.28100534 0.09634033 Ba 0.04726826 3.22551951 3.23098014 -0.32960905 0.18071077 0.22902440 Ba 6.54469194 0.04264382 -0.00233276 0.00011979 -0.18707218 -0.18042612 Ba 9.85353238 3.29116507 0.05800720 0.01910898 0.13388868 -0.27554783 Ba 9.88666411 -0.00581017 3.22608528 -0.02126455 -0.26878329 0.25387630 Ba 6.62246087 3.22031284 3.34181418 -0.09248152 0.28195595 0.14845298 Ba 13.15729276 -0.03795518 0.03103115 -0.00756265 -0.18067990 -0.22439526 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