Research data supporting "Structural and vibrational properties of lithium under ambient conditions within density functional theory"
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Hutcheon, M. (2018). Research data supporting "Structural and vibrational properties of lithium under ambient conditions within density functional theory" [Dataset]. https://doi.org/10.17863/CAM.31655
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.
CASTEP v18.1 http://www.castep.org/ AIRSS v0.9.1 https://www.mtg.msm.cam.ac.uk/Codes/AIRSS
Li, Lithium, DFT, Free energy, Phase
Publication Reference: https://doi.org/10.1103/PhysRevB.99.014111
Engineering and Physical Sciences Research Council (EP/L015552/1)
This record's DOI: https://doi.org/10.17863/CAM.31655
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
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