Reference energies and atomic forces for thirteen doped zirconia chemistries

A balanced collection of 104 technically validated Quantum ESPRESSO reference calculations for 13 doped-zirconia chemistries. Each chemistry contains five finite-temperature configurations and three migration-related configurations. The record includes structures, Quantum ESPRESSO inputs and outputs, XML records, energies, atomic forces, source checkpoints, a frozen MACE-MP-0 baseline, processed metrics, scripts, provenance records and SHA-256 manifests. The dataset does not contain diffusion coefficients or Arrhenius activation energies.