../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner C Si A2B_tP6_131_i_e a c/a z2 standard 1 3.1802 2.1648324 0.59917023 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000