were fit to the data using ICET. Convergence of the CE models with respect to the cluster cutoff length and number of training structures was confirmed (Figure , S8). The CE was sampled using Monte Carlo (MC) simulations under the canonical ensemble in a temperature range of 100-700 K. After checking for convergence (Figure ), simulations were run on a 3,456 atom supercell for 10,000 equilibration steps, followed by 750,000 sampling steps. The cation ordering at each temperature was analyzed using the crystal-torture package. Ab initio Molecular Dynamics (AIMD) simulations were performed in VASP using a 128atom supercell generated to match the cluster vectors of the structure obtained at 600 K with the MC simulation. The simulation was performed using the Nosé-Hoover thermostat in the NVT ensemble with a 2 fs timestep. The optB86b-vdW functional was used with Γ point k-space sampling. All calculation data and analyses are provided in an online repository at 10.5281/zenodo.7276405.