Data for: Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

This repository provides additional data to accompany the paper:

"Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys"

J. Cen, I. Pallikara and J. M. Skelton
Chemistry of Materials 33 (21), 8404 (2021), DOI: 10.1021/acs.chemmater.1c02777

This repository makes available a subset of raw data from these calculations, including:

* Optimised structures;
* Phonon calculations;
* Thermal conductivity calculations performed within the single-mode relaxation-time approximation.

For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.