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=5.148200253741698 stress="-0.9742445352022545 -0.030118814237817423 -0.041555972889328344 -0.030118814237817423 -0.21911825714440403 0.3772704774125318 -0.041555972889328344 0.3772704774125318 -0.6497713357671596" free_energy=5.148200253741698 pbc="T F T" O -0.05063727 0.19410236 -0.16903503 0.15365566 -5.57327905 4.27515073 O 1.38201197 1.32663433 -0.27997518 0.83359940 0.43129870 -5.53017507 O 1.27696427 0.22586561 1.79391194 -0.91042206 1.07732100 4.31491626 O -0.27385471 1.52103145 1.27761356 -0.07683300 4.06465936 -3.05989192