../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si Ti AB_oI8_71_e_g a b/a c/a x1 y2 standard 1 5.4016 1.4922616 0.54328347 0.22281201 0.29585458 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000