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=-2.3828461913352235 pbc="T F F" Ni 0.04376171 -0.27948471 0.19273990 28 -5.83180006 -7.60385277 -6.26804894 Ni 1.30722932 1.26172667 0.05332204 28 7.51670510 11.44981624 -23.46059774 Zr 1.38436473 0.23110688 1.49816022 40 8.38647072 -30.98659254 23.08800415 Zr 0.01283276 1.70071341 1.32858036 40 -10.07137576 27.14062907 6.64064252