864 Lattice="39.42016075406846 0.0 0.0 0.0 39.42016075406846 0.0 0.0 0.0 39.42016075406846" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1137.305989320593 pbc="F F F" Ba 0.06477447 -0.00563144 -0.00487750 56 -0.13290120 -0.11613011 -0.09863123 Ba 3.28252528 3.26677244 0.01789884 56 0.09827753 0.17468583 -0.32719701 Ba 3.29419340 0.03155655 3.33773413 56 0.13162928 -0.33702393 0.11236379 Ba 0.04578643 3.33444309 3.33441372 56 -0.33541364 0.06044121 0.10952082 Ba 6.53730146 0.04805386 -0.03651954 56 0.06256207 -0.18390434 -0.16965197 Ba 9.89963755 3.32992176 -0.00125307 56 -0.01648964 0.03021973 -0.19429521 Ba 9.80568167 -0.06357192 3.33392990 56 0.00655721 -0.15699374 0.06793400 Ba 6.50877106 3.27408897 3.29096656 56 0.18324894 0.19872259 0.24413121 Ba 13.12332395 -0.06039511 0.05257722 56 -0.00789226 -0.14703619 -0.17121393 Ba 16.45881941 3.29008050 0.02316634 56 -0.09051048 0.14157940 -0.30700608 Ba 16.44266731 0.02504259 3.25686229 56 -0.03236107 -0.26267031 0.25342698 Ba 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