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=5.011328899697464 stress="-0.3434760791516995 -0.07899619519518804 -0.035649490660256966 -0.07899619519518804 -0.24464605560140829 0.09221754329899308 -0.035649490660256966 0.09221754329899308 -0.3540449261345091" free_energy=5.011328899697464 pbc="T F T" O 2.97664413 0.24122900 0.07533497 -3.68372881 -2.23357292 0.71836068 O 1.31634348 1.42534241 2.98566276 1.82216361 3.41895919 -2.49904849 O 1.31443107 0.04376171 1.22051529 1.59021090 -3.02392468 1.13095963 O 0.19273990 1.30722932 1.26172667 0.27135431 1.83853841 0.64972818