../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si Ti AB_oP8_62_c_c a b/a c/a x1 z1 x2 z2 standard 1 6.622 0.55564784 0.76753247 0.045131924 0.35659117 0.17451969 0.87348559 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003