../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner C A_hR4_166_2c a c/a x1 x2 standard 1 2.467734 14.757233 0.94637264 0.72030293 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000