../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner N A_hP4_194_f a c/a z1 standard 1 4.2753 1.6578954 0.32853587 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000