This record contains two entries: CuP_results.ipynb and HarperCuPData.zip. 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 https://github.com/harpaf13/data.copper-phosphides and can be explored interactively on Binder https://mybinder.org/v2/gh/haperaf13/data.copper_phosphides/master.

• HarperCuPData.zip 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.