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=-22.171768118666886 stress="3.2509400060537383 2.754001297275214 -1.027857579571497 2.754001297275214 9.048984998757945 5.7826131118455155 -1.027857579571497 5.7826131118455155 5.44257825100567" pbc="F F F" W -0.16821827 -0.11676220 -0.23807589 1.69095749 5.65665476 3.26264936 H 1.46490969 1.26260376 -0.17614887 -2.35667848 -2.18191193 0.09630227 He 1.29825187 0.13077481 1.59444280 0.40399534 0.60903813 0.64975017 H -0.14769902 1.39901191 1.41812645 0.26172565 -4.08378095 -4.00870180