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.
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".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00357.
Export
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
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
https://doi.org/10.13039/501100000266
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
EP/M009580/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Multiscale Tuning of Interfaces and Surfaces for Energy Applications
EP/P007821/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Japan Society for the Promotion of Science
https://doi.org/10.13039/501100001691
Grant
26.04792
Partnership for Advanced Computing in Europe
https://doi.org/10.13039/501100001943
IsoSwitch
13DECI0317/IsoSwitch
Publication details
Publication date: 3 May 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 papers and books
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), 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
Faculty of Science
Chemistry
