../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si Ti A3B5_hP16_193_g_dg a c/a x2 x3 standard 1 7.5533 0.69480889 0.6093398 0.24980657 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000