../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Si A_hP1_191_a a c/a standard 1 2.6513 0.93471127 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000