../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner C A_oC8_67_m a b/a c/a y1 z1 standard 1 2.4679 1.7318773 3.3343328 0.58332715 0.24954517 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000