500 Lattice="33.293269573116326 0.0 0.0 0.0 33.293269573116326 0.0 0.0 0.0 33.293269573116326" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-582.1605500196015 pbc="F F F" Ba -0.00373317 -0.02879938 -0.03670396 56 -0.08947392 -0.08319188 -0.07586665 Ba 3.31908293 3.28765131 -0.03387013 56 0.10524027 0.12423132 -0.16289532 Ba 3.26897384 -0.05667035 3.38631633 56 0.13323342 -0.21935164 0.05480633 Ba -0.02338324 3.31369314 3.36036525 56 -0.18331752 0.12173519 0.09235384 Ba 6.60472994 -0.06619038 0.01886138 56 0.06331738 -0.10069774 -0.08627028 Ba 10.05147856 3.32046657 -0.01613634 56 -0.08150049 0.11312571 -0.12765116 Ba 10.04975692 -0.04666895 3.39125828 56 -0.07405495 -0.11079149 0.07933030 Ba 6.61152369 3.34495455 3.36924917 56 0.11117309 0.11989945 0.07177377 Ba 13.30877979 -0.02239018 -0.01016660 56 0.01264243 -0.13440451 -0.12532305 Ba 16.66918176 3.29350623 0.04397372 56 0.02012028 0.14003986 -0.21148439 Ba 16.64014369 0.04091140 3.33108378 56 0.03002157 -0.21324106 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