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:forces:R:3 energy=21.63043382581818 stress="-2.237457581135618 0.1797410077255449 -0.014339205669110733 0.1797410077255449 -2.586398622137963 0.2959126505777973 -0.014339205669110733 0.2959126505777973 -2.0338398769625985" free_energy=21.63043382581818 pbc="F T F" Ti 0.13661615 2.90480033 0.11041876 -23.56979406 -8.28150823 -17.15165094 Ti 1.26735611 1.33533445 0.08611608 19.07132306 16.48083056 -28.02095122 Ti 1.53369179 0.02598936 1.22329650 30.86562632 -17.94346642 20.03948973 Ti 0.29874826 1.27290972 1.38090187 -26.36715531 9.74414409 25.13311243