../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner O A_hR2_166_c a c/a x1 standard 2 3.6456414 3.197122 0.052910347 3.4437661 3.3578167 0.053331807 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000