../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner N A_oP2_51_e a b/a c/a z1 standard 1 7.3041 0.4598787 0.18035076 0.73032605 Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000