Although our GA-predicted 6×6×6 supercell suggests that TiOF 2 does not exhibit NbO 2 F-type exclusive [O-F-F-O] ordering along ⟨100⟩ columns, this result might be a consequence of our choice of fitting procedure for the DFT-derived cluster expansion model used in the GA structure-prediction scheme. Because our DFT training set includes only 2 × 2 × 2 supercells, only anion-anion interactions that fit within this supercell size are included in the resulting cluster-expansion model.