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=77871.98937481739 pbc="F F T" Lu 0.22931217 0.21950345 -0.13305183 71 -88022.83594841 -37838.14090158 49211.53856597 Lu 1.40052296 1.72497816 0.17453382 71 293122.62447584 45889.12865951 -247226.14023881 Lu 1.53287364 0.28955171 1.71695943 71 89166.70686775 -24880.36239627 -57419.22178383 Lu 0.25002835 1.66674015 1.23430148 71 -294266.49539518 16829.37463834 255433.82345667