../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Si Ti A2B_oC12_63_2c_c a b/a c/a y1 y2 y3 standard 1 3.5905 3.8478206 1.0027016 0.55838833 0.25006444 0.89642822 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000