This is the data file associated with the publication: Statistical phase evaluation approach for defect phase diagrams, Physical Review B, 111, 054117, 2025
CE_and_SPEA.ipynb reads in the DFT data from DFT_data_pv_Ni_Nb.csv, fit the cluster expansion to get e_tensor.npy, and construct a SPEA model based on the CE.
MC.ipynb takes the CE model as saved to e_tensor.npy, run MC jobs, and plots the isotherms.