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=2.932525640201806 stress="0.031497967343652795 0.01350025493458042 0.007496541446438841 0.01350025493458042 0.16590187148835536 -0.02219421923763755 0.007496541446438841 -0.02219421923763755 0.1357309384964211" free_energy=2.932525640201806 pbc="T F F" Ti 2.92299150 0.18107110 0.13102478 0.20878112 1.34912120 1.28996295 Ti 1.59995250 1.76120756 0.01193751 -0.02249448 -1.36398849 1.38035734 Ti 1.53456444 0.04396501 1.57236142 0.02291175 1.38513203 -1.52075811 Ti 0.20379337 1.73854596 1.26922180 -0.20919839 -1.37026474 -1.14956218