Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2"

  • Benjamin Morgan (Creator)
  • Mathieu Salanne (Creator)
  • Damien Dambournet (Creator)

Dataset

Description

This dataset contains the computational data and analysis for the paper "Reversible Magnesium and Aluminium-Ions Insertion in Cation-Deficient Anatase TiO2" (https://doi.org/10.1038/nmat4976).

The repository contains:
1. Input and output files for the DFT calculations, performed using VASP. This is detailed below in the Data section.
2. A `vasp_summary` script, that collects the relevant VASP data into a file `F-TiO2_intercalation_data.yaml`.
3. A Jupyter notebook, `F-TiO2 intercalation energies.ipynb`, containing the data analysis, and code for plotting intercalation energies.

2 and 3 both depend on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence.
Date made available11 Jul 2017
PublisherUniversity of Bath

Cite this

Morgan, B. (Creator), Salanne, M. (Creator), Dambournet, D. (Creator) (11 Jul 2017). Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2". University of Bath. 10.15125/BATH-00397