../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Ce Cl O ABC_tP6_129_c_c_a a c/a z2 z3 standard 1 4.1523 1.6611276 0.17368255 0.62806213 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000