../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_hP18_194_gh_h a c/a x2 x3 standard 1 9.216 0.57073568 0.76263657 0.55845469 Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000