../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Na Si A4B23_cP54_223_ac_dik a x4 y5 z5 standard 1 10.2379 0.68410124 0.11723855 0.69226357 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000