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=5103.925623975203 pbc="T F T" Rf 0.01093676 -0.17291418 -0.25958281 104 5240.15327997 -4071.98158016 6001.71383132 Rf 1.25485839 1.65871455 -0.06415373 104 5193.74615293 2697.56853596 3453.18680030 Rf 1.70885868 0.06264129 1.39463345 104 -8654.82582507 -4718.28716756 -5319.14292924 Rf -0.04585771 1.53476317 1.53976186 104 -1779.07360783 6092.70021176 -4135.75770239