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=-12.466648426730261 stress="0.2850977827395694 0.11861356938311185 -0.14305266400606612 0.11861356938311185 1.0474490038941418 -0.17730244254286773 -0.14305266400606612 -0.17730244254286773 0.8603014790242025" free_energy=-12.466648426730261 pbc="F T T" C 0.22094491 0.23171545 0.18190327 2.32690465 2.91180354 1.85604004 C 1.32183498 1.71219253 2.92485375 -2.76299486 6.02421622 -5.96189130 C 1.62990665 2.78220450 1.78278197 -2.92549888 -7.17818598 7.06592409 C 0.06210000 1.63362859 1.32702941 3.36158909 -1.75783378 -2.96007282