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=-1.97013633953867 stress="-0.1268583965426293 -0.0849135131615014 -0.04900772002633928 -0.0849135131615014 -0.29929258231084627 0.18383012265709167 -0.04900772002633928 0.18383012265709167 -0.10704880463283646" free_energy=-1.97013633953867 pbc="F T F" O 0.21411885 0.13215382 0.11416085 -2.54011137 -0.54224804 -1.02201423 O 1.37689326 1.61719846 0.27680686 1.65517542 4.98897369 -1.48801446 O 1.38528903 2.99640474 1.36746976 1.25540576 -3.09031022 2.60082659 O 0.13236414 1.23944939 1.51619234 -0.37046980 -1.35641543 -0.09079790