The data of the article "First-principles study of solute diffusion in zirconium: Vacancy-mediated and interstitial mechanisms of N, O, Si, and U"

All data were obtained from density functional theory (DFT) calculations using the VASP code, systematically investigating the diffusion behavior of four solutes (N, O, Si, U) in hcp-Zr.The dataset includes the following content:Structural optimization data: Relaxed structure files (POSCAR format) for each solute at various interstitial and substitutional sites in the Zr lattice, along with the corresponding total energies.Migration barrier data: Climbing-image nudged elastic band (CI-NEB) calculations for vacancy-mediated diffusion (the eight distinct jumps in the eight-frequency model) and interstitial diffusion, including the initial, transition, and final state structures as well as the energy information.Vibrational frequency data: Output files for attempt frequency calculations based on the partial Hessian approach.File formats include POSCAR/CONTCAR (VASP structure files), OUTCAR (VASP output files), etc.