../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al C Ti ABC2_hP8_194_c_a_f a c/a z3 standard 1 3.1077 4.4462142 0.58509638 Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000