Research data supporting "Structural and vibrational properties of lithium under ambient conditions within density functional theory"
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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.
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Software / Usage instructions
CASTEP v18.1 http://www.castep.org/
AIRSS v0.9.1 https://www.mtg.msm.cam.ac.uk/Codes/AIRSS
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
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Engineering and Physical Sciences Research Council (EP/L015552/1)