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

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

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
Materials sciences
Tools, technologies and methods

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

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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-Z ... ncblende.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

Contributors

Lee A. Burton
Data Curator
Tokyo Institute of Technology

Fumiyasu Oba
Data Curator
Tokyo Institute of Technology

Aron Walsh
Data Curator
University of Bath

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (129kB)

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

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

Seventh Framework Programme (FP7)
https://doi.org/10.13039/501100004963

Hybrid Semiconductors: Design Principles and Material Applications
277757

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

IsoSwitch
13DECI0317/IsoSwitch

Engineering and Physical Sciences Research Council (EPSRC)
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

Related articles

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), pp.6446-6454. Available from: https://doi.org/10.1021/acs.jpcc.6b12581.

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