Research data supporting "Tin phosphide anodes for potassium-ion batteries: insights from crystal structure prediction"

This dataset contains the output files of crystal structure prediction calculations (density-functional theory relaxations, bandstructures, phonon calculations, GIPAW-NMR calculations) on the ternary K-Sn-P phase diagram. All calculations were performed with the CASTEP DFT package (https://www.castep.org/) and the "matador" Python library (https://github.com/ml-evs/matador).

Contents:

"convergence_tests.zip": contains the results of convergence tests on the K-P system at two levels of accuracy "polish" and "searches" on the corresponding edge of the K-Sn-P ternary system

"phonons.zip": contains CASTEP output files for phonon calculations on the predicted low-lying phases on the corresponding edge of the K-Sn-P phase diagram

"polish.zip": contains CASTEP output files of relaxations on the corresponding edge of the K-Sn-P system at the "polish" level of accuracy using various different xc-functionals or external pressures.

"searches.zip": contains ".res" files that provide the relaxed structure from each different crystal structure prediction method on the corresponding edge of the K-Sn-P system.

"bulk_modulus.zip" contains CASTEP output files for calculation of E(V) curves for low-lying KP phases with different xc-functionals.

"nmr.zip" contains CASTEP output files for GIPAW-NMR calculations of chemical shifts for low-lying K-Sn-P phases.

"spectral.zip" contains CASTEP and OptaDOS output files for projected bandstructure and DOS calculations of low-lying K-Sn-P phases.

"digests.zip" contains JSON representations of all the structures from polish and searches, broken down into K-P and K-Sn-P specific digests.