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=101402.50625980971 pbc="F T T" Lu 0.09429063 0.29153893 0.19089008 71 -28388.17402877 -278228.09363578 -205716.28654327 Lu 1.42406253 1.39753289 0.28116247 71 84778.66001759 220903.90474727 -190389.04724162 Lu 1.53209679 0.40732984 1.55391815 71 40154.37572156 -161652.54174216 192395.59158417 Lu -0.25092236 1.46602824 1.21216081 71 -96544.86171038 218976.73063067 203709.74220072