../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Mg O AB_hP4_186_b_b a c/a z1 z2 standard 1 3.3247 1.5341535 0.50012898 0.89444102 Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000