DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2

Data collection method:

All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35).

Data processing and preparation activities:

The VASP output data have been parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package. This dataset is then used to calculate a set of Mg intercalation energies within a Jupyter notebook. The data parsing and analysis steps are described as a Snakemake workflow.

Technical details and requirements:

The .zip archive can be extracted by most zip applications. To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set. The data analysis workflow has the following Python package requirements: ``` numpy pandas vasppy >= 0.4.0.4 jupyter version-information matplotlib snakemake pyyaml nbconvert >= 4.2.0 ``` From the top level directory, the analysis workflow can be run from a *nix command prompt with ``` pip install -r requirements snakemake clean snakemake ``` Full details are given in the top-level `README.md` file