../../td/EquilibriumCrystalStructure__TD_457028483760_002/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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003