Dataset for "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO"

This dataset contains the DFT calculations used in the paper "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO". This consists of three constituent parts: cluster expansion training calculations, relaxation of large shells, and Wannierisaton analysis of structures of interest. These calculations feed into an additional python workflow which is located on GitHub and is associated with the DOI 10.5281/zenodo.7828910 (see data link below).

Keywords:
Cathodes, Energy Storage, Computational Chemistry, Cluster Expansion, DFT
Subjects:
Energy
Materials sciences
Superconductivity, magnetism and quantum fluids

Cite this dataset as:
Coles, S., Squires, A., McColl, K., Islam, S., Morgan, B., 2023. Dataset for "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01260.

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Data

Li2FeSO_data_set.zip
application/zip (3GB)
Creative Commons: Attribution 4.0

Full dataset encompassing workflow and exemplar extraction scripts

The analytical workflow into which this dataset feeds.

Creators

Samuel Coles
University of Bath

Alex Squires
University of Bath

Kit McColl
University of Bath

Saiful Islam
University of Oxford

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

All data included in this dataset has been generated using the VASP DFT code. The methodology can be found in the associated paper.

Methodology link:

Coles, S. W., Falkowski, V., Geddes, H. S., Pérez, G. E., Booth, S. G., Squires, A. G., O'Rourke, C., McColl, K., Goodwin, A. L., Cussen, S. A., Clarke, S. J., Islam, M. S., and Morgan, B. J., 2023. Anion-polarisation-directed short-range-order in antiperovskite Li2FeSO. Journal of Materials Chemistry A, 11(24), 13016-13026. Available from: https://doi.org/10.1039/d2ta10037a.

Funders

CatMat – Next Generation Li-ion Cathode Materials
FIRG016

FutureCat – Next Generation Li-Ion Cathode Materials
FIRG017

Michael HPC
FIRG019

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

GW4 Tier-2 HPC Centre for Advanced Architectures
EP/T022078/1

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

High End Computing Materials Chemistry Consortium
EP/R029431/1

Diamond Light Source
https://doi.org/10.13039/100011889

Facility Time Award
CY27702

Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
URF\R\191006

Science and Technology Facilities Council
https://doi.org/10.13039/501100000271

STFC Batteries Network+ Phase 3
ST/R006873/1

European Research Council
https://doi.org/10.13039/501100000781

COMPLEXORDER – The Complexity Revolution: Exploiting Unconventional Order in Next-Generation Materials Design
788144

Publication details

Publication date: 12 April 2023
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01260

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1260

Related papers and books

Coles, S. W., Falkowski, V., Geddes, H. S., Pérez, G. E., Booth, S. G., Squires, A. G., O'Rourke, C., McColl, K., Goodwin, A. L., Cussen, S. A., Clarke, S. J., Islam, M. S., and Morgan, B. J., 2023. Anion-polarisation-directed short-range-order in antiperovskite Li2FeSO. Journal of Materials Chemistry A, 11(24), 13016-13026. Available from: https://doi.org/10.1039/d2ta10037a.

Related online resources

Wannier Developers' Group, n.d. Support. Wannier90 website. Available from: http://www.wannier.org/support/.

The VASP Manual, n.d. Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.

Contact information

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

Contact person: Samuel Coles

Departments:

Faculty of Science
Chemistry