Data for: Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates

This repository provides additional data to accompany the paper:

"Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates"

B. Wei, J. M. Flircroft and J. M. Skelton
Molecules 27 (19), 6431 (2022), DOI: 10.3390/molecules27196431

This article examines the structural dynamics, phonon spectra and thermal transport of bulk diamond Si and five Si clathrate framework structures. This repository makes available a full set of data from these calculations, including:

* Optimised structures;
* Phonon calculations;
* Simulated infrared (IR) and Raman spectra; and
* Thermal conductivity calculations performed within the single-mode relaxation-time approximation.

The repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.

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.