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=-13.961864115914114 stress="0.18156693895315587 -0.19601655848872437 0.21465530477235278 -0.19601655848872437 0.48731763831833935 0.11594591454746489 0.21465530477235278 0.11594591454746489 0.6386748962670663" free_energy=-13.961864115914114 pbc="T T T" C 2.73219915 0.11115480 0.11044915 3.13426877 7.30391747 3.52852088 C 1.70960170 1.31143450 2.83833517 -0.24161037 -5.88090901 -6.72332229 C 1.28829595 2.83509776 1.64041416 2.30090634 -2.56355269 6.10866220 C 2.77812781 1.51878885 1.32834452 -5.19356474 1.14054423 -2.91386079