../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner S A_hR1_166_a a c/a standard 1 3.6578933 1.2150295 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000