../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Ca O Si AB3C_tI40_139_abc_hn_f a c/a x5 y6 z6 standard 1 7.2241 0.99727302 0.23876833 0.74978899 0.73864739 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003