500 Lattice="33.29326944550326 0.0 0.0 0.0 33.29326944550326 0.0 0.0 0.0 33.29326944550326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-581.8144443284378 stress="-2.323957581362789 -0.12410576982317578 -0.6831791740166828 -0.12410576982317578 -2.368552406599207 0.4962536221129028 -0.6831791740166828 0.4962536221129028 -2.364494910232466" pbc="F F F" Ba 0.05886161 -0.06559832 -0.05421472 -0.09522082 -0.06146372 -0.09403115 Ba 3.38695845 3.34893042 0.02922919 0.12177293 0.09377565 -0.24124898 Ba 3.28256049 -0.01185902 3.29233671 0.20667137 -0.21027412 0.16472532 Ba 0.02823584 3.38479687 3.27910929 -0.25368751 0.02905617 0.13584915 Ba 6.75084419 -0.05857026 0.00899968 -0.04171053 -0.15228453 -0.17351768 Ba 9.94011479 3.39024431 0.05151617 0.08975167 0.09249439 -0.25111160 Ba 9.94148553 0.03651297 3.33823122 0.10684504 -0.25332900 0.14909216 Ba 6.71992102 3.26331269 3.28430735 -0.11545854 0.28734308 0.28894501 Ba 13.29680037 -0.04644629 0.00634123 -0.04167710 -0.09835481 -0.13020602 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