815 35 13222 3 40077 document 13222 README.md text/plain 4f78846e15aaab921ea458d73961f6d1 MD5 4041 2020-06-01 16:39:58 https://researchdata.bath.ac.uk/815/2/README.md 815 2 2 text/plain other Markdown README file en public cc_by

README.md

documentation 13721 2 43104 document 13721 Al_F_OH_TiO2.zip application/zip 8c7ba68cc64471563727baff9b4da225 MD5 1035139727 2020-12-06 17:05:09 https://researchdata.bath.ac.uk/815/3/Al_F_OH_TiO2.zip 815 3 3 application/zip other DFT calculation inputs and output, and analysis code to support the computational results in "Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries" by Legein et al. DOI: 10.1002/anie.202007983. en public cc_by

Al_F_OH_TiO2.zip

data archive 5745 disk0/00/00/08/15 2020-12-07 11:22:08 2024-07-15 10:59:27 2020-12-07 11:22:08 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath FALSE ED0080 dept_chem Polyvalent Ion Batteries, Solid-State NMR This dataset contains DFT calculation inputs and outputs and analysis codes for calculations of Al intercalation into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in the paper by Legein et al., "Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries". 2020-07-10 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 Royal Society https://doi.org/10.13039/501100000288 URF\R\191006 Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium The VASP output data were parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package. This dataset was then used for subsequent analysis using a combination of Python scripts and Jupyter notebooks. The data parsing and analysis steps are described as a Snakemake workflow. All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). 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>=0.6.1.0; - snakemake; - numpy; - version_information; - matplotlib; - pymatgen; - tqdm; - jupyter. From the top level directory, the analysis workflow can be run from a *nix command prompt with the following commands: ``` pip install -r requirements.txt snakemake --cores all clean snakemake --cores all ``` Full details are given in the top-level `README.md` file. en 1 10.15125/BATH-00815 https://doi.org/10.1002/anie.202007983 pub open