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=99.0495943771511 stress="-4.113416211280336 0.354239826042241 -0.1744067392657106 0.354239826042241 -7.389031298466537 -0.6944212726681537 -0.1744067392657106 -0.6944212726681537 -4.44986054542937" free_energy=99.0495943771511 pbc="F T F" Na 0.22969803 0.31494694 0.05644429 -35.61447520 -18.89980594 -61.97135676 Na 1.73504412 1.75228033 0.28433163 50.13319179 0.26749311 -35.03538960 Na 1.25700488 0.06480817 1.49996674 37.57281306 -11.38757664 53.47856088 Na 0.28737279 1.34013982 1.22655653 -52.09152965 30.01988947 43.52818547