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dc.contributor.authorHarper, Angela F
dc.contributor.authorEvans, Matthew
dc.contributor.authorMorris, Andrew
dc.descriptionThis record contains two entries: `CuP_results.ipynb` and ``. This dataset is used in the publication "Computational Discovery of Novel Copper Phosphide Conversion Anode for Lithium-Ion Batteries" and is comprised of files generated by the density functional theory code CASTEP, the code for generating density of states OptaDOS, and the matador code for data analysis from both CASTEP and OptaDOS. - `CuP_results.ipynb` is a Jupyter notebook that contains all of the analysis from the paper. This can also be found on GitHub at and can be explored interactively on Binder - `` contains the outputs of all calculations mentioned in the paper. When inflated, it has the following folder structure: - `Cu2P/`: contains 3 sub-folders `SOC`, `bandstructure` and `phonon` containing calculations on the novel Fm-3m Cu2P phase presented in this paper. - `Cu2P-Cu3P-phases/`: contains `.res` files for the structures of Cu2P and Cu3P phases discussed in the text. - `Cu2P-Ir2P-Rh2P-phases/`: contains `.res` files for the structures of Cu2P, Ir2P and Rh2P phases discussed in the text. - `Cu3P11-Cu2P7-CuP2/`: contains `.res` files for the structures of Cu3P11, Cu2P7 and CuP2 phases discussed in the text. - `CuPHull/`: contains all `.res` and `.castep` files used to create the convex hull of Cu-P. - `Ir2P/` and `Rh2P/`: both contain the outputs of spin-orbit corrected bandstructures for Ir2P and Rh2P. - `PPhonon/`: contains the output of phonon calculations on black phosphorus using the PBE+MBD* and SCAN functionals respectively. - `TDHull/`: contains the output of PBE phonon calculations performed on all low-lying structures on the Cu-P hull. - `VoltageCurve/`: contains all output of geometry optimization calculations for all the phases used to construct the voltage curves in the paper.
dc.description.sponsorshipAngela Harper acknowledges the financial support of the Gates Cambridge Trust and the Winton Programme for the Physics of Sustainability, University of Cambridge, UK. Matthew Evans acknowledges the Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Computational Methods for Materials Science, UK, for funding (EP/L015552/1). Andrew Morris acknowledges funding from EPSRC (EP/P003532/1). The authors acknowledge networking support via the EPSRC Collaborative Computational Projects, CCP9 (EP/M022595/1) and CCP-NC (EP/T026642/1). This work was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (, provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/P020259/1), and DiRAC funding from the Science and Technology Facilities Council (
dc.formatCASTEP v20.1 OptaDOS matador ilustrado
dc.rightsAttribution 4.0 International (CC BY 4.0)
dc.subjectdensity functional theory
dc.subjectcrystal structure
dc.subjectfirst principles
dc.subjectcrystal structure prediction
dc.subjectlithium ion batteries
dc.titleResearch data supporting "Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries"
datacite.contributor.supervisorMorris, Andrew J
dcterms.formatagr, bands, castep, cell, csv, dat, dome_bin, odi, odo, param, pdos_bin, phonon, phonon_dos, res, usp, uspso, ipynb All other files are modified from this list by matador, or created by castep.
dc.contributor.orcidHarper, Angela [0000-0002-0699-0450]
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/L015552/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P020259/1)

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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)