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=55.706775004651654 stress="-4.524418744895439 0.2980781454706219 0.44051621499348587 0.2980781454706219 -3.9396735167192904 -0.05940467451090641 0.44051621499348587 -0.05940467451090641 -3.300320908791942" free_energy=55.706775004651654 pbc="T F F" Nb -0.21770305 0.02031036 0.18745344 7.43745593 -33.96676683 -34.95269274 Nb 1.47476695 1.37970777 0.27711528 1.03362975 49.45072756 -37.15172183 Nb 1.37871118 0.13616082 1.26429260 -3.12149834 -41.33687082 44.47539040 Nb 0.20296155 1.71980528 1.79977655 -5.34958734 25.85291009 27.62902416