../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_tP6_136_f_a a c/a x2 standard 1 4.2324 0.63647103 0.30675261 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000