../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_hP9_180_i_d a c/a x2 standard 1 5.1077 1.0935059 0.20837965 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000