../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner P A_tI4_139_e a c/a z1 standard 1 2.4848 4.3092402 0.10450128 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000