../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Ni A_hP2_194_c a c/a standard 1 2.582 1.5943455 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000