Dataset for "Evidence for the existence of an inductive effect in superionic conductors"

This dataset contains the computational data and analysis for the paper "Evidence for the existence of an inductive effect in superionic conductors." It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to produce CSV files used to plot the figures in the associated publication.

Keywords:
DFT, VASP, density functional theory, LGPS
Subjects:

Cite this dataset as:
Squires, A., Morgan, B., 2020. Dataset for "Evidence for the existence of an inductive effect in superionic conductors". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00798.

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Data

lgps_data.tar.gz
application/gzip (3GB)
Creative Commons: Attribution 4.0

Input and output for the DFT code VASP in the form of INCARs, POSCARs, a list of POTCARs used (POTCAR.spec) and a vasprun.xml

Creators

Contributors

University of Bath
Rights Holder

Coverage

Collection date(s):

From March 2019 to March 2020

Documentation

Data collection method:

All calculations were performed using VASP. Input files for each calculation are contained within the dataset.

Data processing and preparation activities:

Relevant data were extracted using the included python scripts, these can be run on the data as-provided to regenerate the data used to plot the figures in the associated publication. These scripts are contained within the directory '/lgps_analysis'.

Technical details and requirements:

The necessary open-source Python packages required to run the included scripts are pymatgen and pandas, both of which are available from PyPI.

Additional information:

The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run ``` tar -xzvf lgps_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.

Funders

Faraday Institute Call - Multi-Scale Modelling
FIRG003

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

PhD Studentship

Publication details

Publication date: 7 December 2020
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00798

URL for this record: https://researchdata.bath.ac.uk/id/eprint/798

Related papers and books

Culver, S. P., Squires, A. G., Minafra, N., Armstrong, C. W. F., Krauskopf, T., Böcher, F., Li, C., Morgan, B. J. and Zeier, W. G., 2020. Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li10Ge1–xSnxP2S12. Journal of the American Chemical Society, 142(50), pp.21210-21219. Available from: https://doi.org/10.1021/jacs.0c10735.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Benjamin Morgan

Departments:

Faculty of Science
Chemistry