Dataset for "Strain Engineering in Ba7Nb4MoO20 Hexagonal Perovskites for Enhanced Oxygen-Ion Conductivity"
dataset
posted on 2025-06-13, 11:56 authored by Armando Antonio Morin-MartinezArmando Antonio Morin-Martinez, R. Baby Dhanalakshmi Dhanalakshmi, Ivano Eligio CastelliIvano Eligio Castelli, Tejs VeggeTejs Vegge, Vincenzo EspositoVincenzo EspositoThis 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.
Funding
Nano-Engineered Solid State Ionic Metal Oxides for Near-Room Temperature Oxygen Conductivity
Danish Agency for Science and Higher Education
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Novo Nordisk Foundation
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