../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Cl Na O AB3C_cP5_221_a_c_b a standard 1 4.5122 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000