Research data supporting "Structural and vibrational properties of lithium under ambient conditions within density functional theory"
Description
Helmholtz free energies resulting from DFT calculations of Li phases. Results of ab initio random structure searching (AIRSS) calculations. Analysis scripts. All presented in "Structural and vibrational properties of lithium under ambient conditions withindensity functional theory".
See individual folders for README files.
Format
CASTEP v18.1 http://www.castep.org/
AIRSS v0.9.1 https://www.mtg.msm.cam.ac.uk/Codes/AIRSS
Keywords
Li, Lithium, DFT, Free energy, Phase
Relationships
Publication Reference: https://doi.org/10.1103/PhysRevB.99.014111
Sponsorship
Engineering and Physical Sciences Research Council (EP/L015552/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.31655
Rights
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
Statistics
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IRUS guide.
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)