../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Ca O Si A2B4C_hP14_164_abd_di_d a c/a z3 z4 z5 x6 z6 standard 1 5.6293 1.2106301 0.65585836 0.96234313 0.19758957 0.17744247 0.29247735 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000