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

576 52 10196 1 30076 document 10196 FeF3_DFT_data.tgz application/x-gzip fa8402570fc72a3e2ee7f14a3c99f9a9 MD5 507538145 2019-01-23 17:06:48 https://researchdata.bath.ac.uk/576/3/FeF3_DFT_data.tgz 576 3 3 application/x-gzip other en public

FeF3_DFT_data.tgz

data 10197 2 30080 document 10197 README.md text/plain 2d2bf24a35be7973ce4c612320b874d5 MD5 3280 2019-01-23 17:07:59 https://researchdata.bath.ac.uk/576/4/README.md 576 4 4 text/plain other en public cc_by

README.md

documentation archive 5745 disk0/00/00/05/76 2019-01-24 09:11:35 2024-06-13 13:17:43 2019-01-24 09:11:35 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes dept_chem DFT, defects, FeF3, density functional theory 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. 2018-12-19 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials cent_sus_tech samba 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` file The 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. 2017 2018 en 1 10.15125/BATH-00576 https://doi.org/10.1021/acs.jpclett.8b03503 pub Balena High Performance Computer (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open