../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Si Ti A2B_oF48_70_h_c a b/a c/a x2 y2 z2 standard 1 8.2483 1.4298219 0.99456858 0.23368425 0.90269639 0.73313568 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000