../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si Ti A2B_oF24_70_e_a a b/a c/a x2 standard 1 8.3747 0.58077304 1.0323594 0.46501082 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000