../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Cr O AB2_tP6_136_a_f a c/a x2 standard 1 4.486 0.66415515 0.30174892 Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000