../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner C N A3B2_cP20_221_j_g a x1 y2 standard 1 5.0912 0.25716395 0.15598414 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000