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=0.5932545053911367 stress="-1.6148628325723 -0.8362715376114084 0.6332390908399199 -0.8362715376114084 -2.1839430436500953 0.7764460253920227 0.6332390908399199 0.7764460253920227 -0.567747531100812" pbc="F F F" He -0.10523254 -0.12006196 0.21294590 -0.48490496 -0.77593650 0.23388791 W 1.32464588 1.76008946 -0.12324026 0.83218860 1.14873887 -0.59102315 H 1.32230465 0.28460712 1.25346517 0.24496284 -0.54911758 0.16546183 H -0.23227551 1.27715687 1.24014891 -0.59224648 0.17631521 0.19167341