../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Ca A_tI2_139_a a c/a standard 2 4.5185 0.90056435 3.8933 1.4073408 Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000