Each generated structure is checked to determine if it matches any previously generated, symmetrically equivalent structure. If a duplicate is found, the new structure is discarded; otherwise, it is retained. This iterative process continues until either all permutations are examined or at least 60 symmetrically unique structures are identified for each sodium concentration. In this study, a total of 52,463 structures were generated, of which 347 were confirmed to be symmetrically unique and subsequently evaluated using DFT. For each Throughout the application of this workflow, we observed that the Ewald summation method aligns closely with DFT results for structures of high sodium concentrations (x ≥ 1), while structures with lower sodium content displayed a weaker correlation. This discrep-ancy might arise because, in high-concentration systems, the sodium interaction energy contributes significantly to the total energy, whereas, in low-concentration structures, the sodium atoms are more strongly shielded by the framework and separated by larger distances.