../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Al Ti A2B_tI24_141_2e_e a c/a z1 z2 z3 standard 1 4.0175 6.0773367 0.12488557 0.2888066 0.95334467 Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000