Research data supporting "High-throughput discovery of high-temperature conventional superconductors"
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Authors
Hutcheon, Michael
Shipley, Alice
Pickard, Chris
Needs, Richard
Publication Date
2021-08-05Type
Dataset
Metadata
Show full item recordCitation
Hutcheon, M., Shipley, A., Pickard, C., & Needs, R. (2021). Research data supporting "High-throughput discovery of high-temperature conventional superconductors" [Dataset]. https://doi.org/10.17863/CAM.72574
Description
Crystal structures of the materials listed in Table. 1 of "High-throughput discovery of high-temperature conventional superconductors", generated using ab initio random structure searching (AIRSS). These are the structures as found to exhibit high-Tc superconductivity after an initial geometry optimization at the listed pressure. They are provided in the CASTEP .cell format and can be easily converted to a number of different formats using the C2x software (https://www.c2x.org.uk/).
Format
Structures are provided in the .cell format as used by the CASTEP software and can be easily converted to a number of different formats using the C2x software (https://www.c2x.org.uk/).
Keywords
crystal structures, superconductivity
Relationships
Sponsorship
EPSRC (1948652)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.72574
Rights
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
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IRUS guide.