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=13.652234608099882 stress="-2.776527221124947 -0.39035376502366875 0.11415441585686881 -0.39035376502366875 -2.0307107894401972 0.4718395679871605 0.11415441585686881 0.4718395679871605 -2.225814443784465" free_energy=13.652234608099882 pbc="T F F" W 2.84140700 0.09073906 0.27219963 -2.06505855 -20.03572807 -21.63308530 W 1.65475817 1.63132919 0.25978669 3.29845389 26.33508271 -23.18385500 W 1.22592512 0.18365717 1.70288723 -6.24383178 -19.64496950 27.90190987 W 0.08343331 1.29585403 1.44809454 5.01043644 13.34561486 16.91503042