864 Lattice="39.44790952417456 0.0 0.0 0.0 39.44790952417456 0.0 0.0 0.0 39.44790952417456" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1126.0957939279551 pbc="F F F" Ba -0.06029214 0.04182453 -0.00786057 56 -0.12219999 -0.09816267 -0.09903514 Ba 3.26418047 3.29153045 -0.01900139 56 0.14425745 0.14910380 -0.20391748 Ba 3.25348131 -0.04470503 3.25774002 56 0.12973960 -0.23807412 0.11190173 Ba -0.05723270 3.34947864 3.34758555 56 -0.24231822 0.09428907 0.03025793 Ba 6.66187440 -0.01693063 0.03656564 56 -0.02464922 -0.19050276 -0.20295578 Ba 9.86747446 3.31399897 0.01330658 56 0.08555985 0.11552693 -0.21910790 Ba 9.87245031 0.03439738 3.34661583 56 0.07199417 -0.23880622 0.09107515 Ba 6.63805940 3.23008045 3.25809610 56 -0.05561187 0.29292950 0.27637906 Ba 13.19318134 0.02534785 -0.04576787 56 -0.05855198 -0.18793590 -0.14349660 Ba 16.38315671 3.29140004 -0.01779501 56 0.06897998 0.20700547 -0.20326457 Ba 16.51089245 -0.04691928 3.24059524 56 -0.06933719 -0.20044319 0.26581770 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