Dataset for "Strain Engineering in Ba7Nb4MoO20 Hexagonal Perovskites for Enhanced Oxygen-Ion Conductivity"

This repository supports the publication "Strain Engineering in Ba7Nb4MoO20 Hexagonal Perovskites for Enhanced Oxygen-Ion Conductivity" in ACS Materials Letters (DOI: 10.1021/acsmaterialslett.5c00520). It contains, in the VASP format, the input files (INCAR, POSCAR, KPOINTS) and output files (OUTCAR, CONTCAR) of the different structures calculated in this project.This repository includes two datasets: one containing the numerical results of the reported VASP calculations and the other providing the results of the Continuous Symmetry Measure Analysis for each of the structures on which this analysis was conducted.More information can be found in the README file.