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).
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.
Export
Data
Li2FeSO_data_set.zip
application/zip (3GB)
Creative Commons: Attribution 4.0
Full dataset encompassing workflow and exemplar extraction scripts
Creators
Samuel Coles
University of Bath
Alex Squires
University of Bath
Kit McColl
University of Bath
Saiful Islam
University of Oxford
Benjamin Morgan
University of Bath
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
Faraday Institution
https://doi.org/10.13039/100017146
CatMat
FIRG016
Faraday Institution
https://doi.org/10.13039/100017146
FutureCat
FIRG017
Faraday Institution
https://doi.org/10.13039/100017146
Michael HPC
FIRG019
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
The Faraday Insitution
EP/S003053/1
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
High End Computing Materials Chemistry Consortium
EP/R029431/1
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
GW4 Tier-2 HPC Centre for Advanced Architectures
EP/T022078/1
Diamond Light Source
https://doi.org/10.13039/100011889
Grant
CY27702
Royal Society
https://doi.org/10.13039/501100000288
Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
URF\R\191006
Science and Technology Facilities Council (STFC)
https://doi.org/10.13039/501100000271
STFC Batteries Network+ Phase 3
ST/R006873/1
European Research Council (ERC)
https://doi.org/10.13039/501100000781
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 datasets and code
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
Faculty of Science
Chemistry
