DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes

This dataset contain the supporting density functional theory (DFT) data and analysis for the paper "Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes". It contains inputs and outputs for a series of DFT calculations on anion-substituted HTB-structured FeF3. All calculations were performed using VASP (Vienna Ab-initio Simulation Package). The dataset includes a snakemake workflow for automated processing and plotting of projected densities-of-states and absorption coefficient data.All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). Input files for each calculation are contained within this dataset.The VASP output data have been parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package. This collated data is then used to plot the quantitative data included in the manuscript (absorption coefficients and projected densities of states). The data parsing and analysis steps are described as a Snakemake workflow. 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` fileThe dataset is downloadable as a gzipped tar file (.tgz). To extract the files run ``` tar -zxvf FeF3_DFT_data.tgz ``` 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: - vasppy; - snakemake; - pymatgen