A cluster expansion model, trained from density functional theory (DFT) calculations was used to drive Monte Carlo simulations to sample the short-range ordering behaviour of compositionally complex disordered rock salt lithium-ion cathode materials. The cluster expansion basis was taken as a rock salt structure with a = 4.1 Å with Li + , Mn 2+ , Mn 3+ , Mn 4+ , Ni 2+ , Ti 4+ , Fe 3+ , and Cr 3+ allowed to occupy the cation site, and O 2 and F allowed to occupy the anion site. Ancillary analysis relied on the pymatgen , seaborn , pandas , scipy , numpy and scikit-learn packages. Visualisation relied on the use of perceptually uniform scientific color maps .