../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Al Ti AB3_hP8_194_c_h a c/a x2 standard 1 5.8781 0.80422245 0.83045666 Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000