Data for "Chemical and Lattice Stability of the Tin Sulfides"

Name: Data for "Chemical and Lattice Stability of the Tin Sulfides"
Published: 2017

Raw data to accompany the article "Chemical and Lattice Stability of the Tin Sulfides". This dataset includes the optimised structures, force constants, phonon dispersions and density of states curves, and thermodynamic functions for the seven compounds studied in this work.

Subjects:

Energy

Solar Technology

Materials sciences

Materials Characterisation

Tools, technologies and methods

Cite this dataset as:
Skelton, J., 2017. Data for "Chemical and Lattice Stability of the Tin Sulfides". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00339.

Export

Data

SnXSY_Phases.tar.gz
application/x-gzip (15MB)
Creative Commons: Attribution 4.0

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

PBEsol-D3_SnS-Pnma.tar.gz
application/x-gzip (390kB)
Creative Commons: Attribution 4.0

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

SnS-Cmcm.tar.gz
application/x-gzip (321kB)
Creative Commons: Attribution 4.0

S.vasp
text/plain (14kB)
Creative Commons: Attribution 4.0

Sn-Alpha.vasp
text/plain (1kB)
Creative Commons: Attribution 4.0

PBEsol-D3_Sn-Alpha.vasp
text/plain (1kB)
Creative Commons: Attribution 4.0

PBEsol-D3_SnS-Zincblende.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

PBEsol-D3_SnS-Rocksalt.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

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

PBEsol-D3_SnS2.tar.gz
application/x-gzip (278kB)
Creative Commons: Attribution 4.0

PBEsol-D3-BJ_SnS-Cmcm.tar.gz
application/x-gzip (321kB)
Creative Commons: Attribution 4.0

Sn2S3.tar.gz
application/x-gzip (820kB)
Creative Commons: Attribution 4.0

PBEsol-D3-BJ_SnS-Pnma.tar.gz
application/x-gzip (392kB)
Creative Commons: Attribution 4.0

Sn-Beta.vasp
text/plain (732B)
Creative Commons: Attribution 4.0

SnS2.tar.gz
application/x-gzip (274kB)
Creative Commons: Attribution 4.0

PBEsol-D3_Sn-Beta.vasp
text/plain (732B)
Creative Commons: Attribution 4.0

PBEsol-D3-BJ_Sn2S3.tar.gz
application/x-gzip (803kB)
Creative Commons: Attribution 4.0

PBEsol-D3_S.vasp
text/plain (14kB)
Creative Commons: Attribution 4.0

PBEsol-D3_SnS-Pi.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Phonopy-InputFiles.tar.gz
application/x-gzip (927B)
Creative Commons: Attribution 4.0

PBEsol-D3_SnS-Cmcm.tar.gz
application/x-gzip (321kB)
Creative Commons: Attribution 4.0

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

PBEsol-D3_Sn2S3.tar.gz
application/x-gzip (822kB)
Creative Commons: Attribution 4.0

SnS-Pnma.tar.gz
application/x-gzip (390kB)
Creative Commons: Attribution 4.0

PBEsol-D3-BJ_SnS2.tar.gz
application/x-gzip (279kB)
Creative Commons: Attribution 4.0

Creators

Jonathan Skelton
University of Bath

0000-0002-0395-1202

Contributors

Lee Burton
Data Curator
Tokyo Institute of Technology

0000-0002-0647-5483

Fumiyasu Oba
Data Curator
Tokyo Institute of Technology

0000-0001-7178-5333

Aron Walsh
Data Curator
University of Bath

0000-0001-5460-7033

University of Bath
Rights Holder

Documentation

Methodology link:

Skelton, J. M., Burton, L. A., Oba, F., and Walsh, A., 2017. Chemical and Lattice Stability of the Tin Sulfides. The Journal of Physical Chemistry C, 121(12), 6446-6454. Available from: https://doi.org/10.1021/acs.jpcc.6b12581.

Documentation Files

README.rtf
text/rtf (129kB)

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

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

Grant
26.04792

Seventh Framework Programme
https://doi.org/10.13039/501100004963

Hybrid Semiconductors: Design Principles and Material Applications
277757

Partnership for Advanced Computing in Europe
https://doi.org/10.13039/501100001943

IsoSwitch
13DECI0317/IsoSwitch

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

Materials Chemistry High End Computing Consortium
EP/L000202/1

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00339

URL for this record: https://researchdata.bath.ac.uk/id/eprint/339

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