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

This draft dataset contains the output files of crystal structure prediction calculations (density-functional theory relaxations and phonon 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_*/": 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_*/": 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_*/": 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_*/": 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.