../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner P A_hR2_166_c a c/a x1 standard 1 3.4783467 2.6477103 0.7708377 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000