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=47.84394391315888 stress="-3.033720908565243 -0.8240147456788561 -0.40392803404215516 -0.8240147456788561 -3.323676620696459 0.5118845934722439 -0.40392803404215516 0.5118845934722439 -5.807820320736882" free_energy=47.84394391315888 pbc="F F T" U 0.27405519 0.15064923 2.45636461 -39.25574917 -55.87882408 5.52612171 U 1.47681529 1.26177624 0.37631325 44.02953476 49.65384550 -0.18766292 Mo 1.50744077 0.16754397 1.22603650 20.58736154 -26.64057979 7.55716526 Mo 0.13362984 1.21613035 1.78327362 -25.36114713 32.86555836 -12.89562405