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=-12.201909913132548 stress="1.2601319134132372 -0.1863014987509871 0.01379832630108366 -0.1863014987509871 0.9363127890532144 0.054846583855076 0.01379832630108366 0.054846583855076 1.3930453374184355" free_energy=-12.201909913132548 pbc="T F F" C 2.82157598 0.01361598 0.06329927 -8.14957488 16.77742768 12.51154589 C 1.43745442 1.27846858 0.09073906 8.74231533 -15.96884429 10.28465645 C 1.77219963 0.13132919 1.75978669 4.57128166 3.51399065 -12.56318475 C 2.72592512 1.28504734 1.68365717 -5.16402212 -4.32257405 -10.23301758