../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Si A_cI16_206_c a x1 standard 1 6.657 0.10135586 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000