Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport"

Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport"

This repository contains key raw data from the calculations performed in the manuscript, including the optimised structures, data from the lattice-dynamics calculations, the simulated spectra and the thermal-conductivity tensors.

Subjects:

Cite this dataset as:
Skelton, J., Jackson, A., 2017. Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport". University of Bath. https://doi.org/10.15125/BATH-00357.

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Data

SnS2.tar.gz
application/x-gzip (1GB)
Creative Commons: Attribution 4.0

SnS-Pnma.tar.gz
application/x-gzip (1GB)
Creative Commons: Attribution 4.0

SnS-pi.tar.gz
application/x-gzip (466MB)
Creative Commons: Attribution 4.0

Sn2S3.tar.gz
application/x-gzip (1GB)
Creative Commons: Attribution 4.0

IR_Raman-SimulatedSpectra.csv
text/plain (174kB)
Creative Commons: Attribution 4.0

IR_Raman-PeakParameters.csv
text/plain (32kB)
Creative Commons: Attribution 4.0

Phonopy-InputFiles.tar.gz
application/x-gzip (674B)
Creative Commons: Attribution 4.0

VASP-InputFiles.tar.gz
application/x-gzip (1kB)
Creative Commons: Attribution 4.0

Creators

Adam Jackson
University of Bath

Contributors

Lee Burton
Data Curator
Tokyo Institute of Technology

Fumiyasu Oba
Data Curator
Tokyo Institute of Technology

Steve Parker
Data Curator
University of Bath

Aron Walsh
Data Curator
University of Bath

University of Bath
Rights Holder

Documentation Files

README.rtf
text/rtf (132kB)
Creative Commons: Attribution 4.0

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
EP/M009580/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Multiscale tuning of interfaces and surfaces for energy applications
EP/P007821/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Japan Society for the Promotion of Science (JSPS)
https://doi.org/10.13039/501100001691

Partnership for Advanced Computing in Europe AISBL (PRACE)
https://doi.org/10.13039/501100001943

IsoSwitch
13DECI0317/IsoSwitch

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00357

URL for this record: https://researchdata.bath.ac.uk/id/eprint/357

Related articles

Skelton, J. M., Burton, L. A., Jackson, A. J., Oba, F., Parker, S. C. and Walsh, A., 2017. Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport. Physical Chemistry Chemical Physics, 19(19), pp.12452-12465. Available from: https://doi.org/10.1039/C7CP01680H.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry