4 Lattice="3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=168.796406917 pbc="T T F" Ba 0.08407602 0.33863628 0.44854923 56 -6.19049666 -19.66079576 -45.00001091 Ba 1.45717459 1.35402479 0.31605635 56 5.61269131 15.38571541 -48.12916867 Ba 1.45811127 0.16661829 1.53848316 56 4.80173830 -13.76793559 46.84307320 Ba 0.02104585 1.41852158 1.45789336 56 -4.22393295 18.04301594 46.28610639