../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_tP3_123_h_a a c/a z2 standard 1 2.4116 2.3361254 0.80662489 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000