In order to explore a sufficiently large number of sodium orderings in cubic Na x Fe[Fe(CN) 6 ]) Prussian Blue, we enumerated all symmetrically distinct configurations within the conventional unit cell containing up to 4 formula units (56 atoms for x = 0) with a resolution on the composition axis of Δx = 0.25. All cubic crystal structures are based on entry COD ID 4100931 from the Crystallography Open Database. The initial structure for the rhombohedral modification of Prussian Blue, exhibiting R 3 symmetry and containing three formula units (48 atoms for x = 0) was adapted from the structural parameters published by Wang et al. The resolution for the composition axis is given as Δx = 0.33 due to the change in unit cell size. The enumeration was performed using the Python Materials Genomics (pymatgen) package. For each composition, we selected a maximum of 60 structures with the lowest Ewald energy, 40,41 calculated using point charges (Na = +1, N = -3, C = +2, and Fe = +2-3 depending on the sodiation states) to ensure computational feasibility. In total, we performed DFT structure relaxations (including relaxation of cell volume, cell shape and ionic positions) for 347 structures across the compositional range 0 ≤ x ≤ 2.