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=2.4677619270738655 stress="-38.443869522236064 4.843815442190322 -0.054646302114317535 4.843815442190322 -37.644520130587225 3.7094311286030717 -0.054646302114317535 3.7094311286030717 -27.145481081608487" pbc="F F F" S -0.26785036 0.00041025 0.25551247 -13.85189196 -7.51908633 -9.11581100 S 1.35444624 1.49188881 0.06482696 9.46871490 11.66862370 -14.36525857 Mo 1.34620060 0.01821382 1.20575425 16.01219221 -16.55445641 12.91836386 Mo -0.03036777 1.65586213 1.40395547 -11.62901515 12.40491904 10.56270572