Dataset for "Mechanistic Insights into Oxygen-Ion Migration in Hexagonal Perovskites via Autonomous First-Principles Workflows"

This repository supports the publication "Mechanistic Insights into Oxygen-Ion Migration in Hexagonal Perovskites via Autonomous First-Principles Workflows". It includes the 'hps_screening.db' ASE database with 2450 entries containing information on single-crystal, defect-containing, and migration barriers for atomic structures and other relevant information related to the calculation performed.<br>The 'tree_structure.txt' file outlines the child directories that represent the stored jobs in the database. It displays the INCAR, POSCAR, KPOINTS, and CONTCAR files for the three main workflow stages: relaxation, preNEB, and NEB, which are also available as separate compressed files in this repository.This repository also includes a CSV table containing the numerical results of the main properties reported in this analysis.For more information, refer to the README file.