Modeling the equilibrium vacancy concentration in multi-principal element alloys from first-principles

This dataset contains a list of ComputedStructureEntry objects used to parameterize an embedded cluster expansion in the paper doi.org/10.1016/j.actamat.2025.121752 . We used this model to predict finite-temperature vacancy concentrations in 9-component refractory alloys (Ti-Zr-Hf-V-Nb-Ta-Cr-Mo-W). The symmetrically distinct orderings of group 5 and 6 elements in small cells correspond to calculations reported in doi.org/10.1038/s41524-025-01543-3 .