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

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SnS2.tar.gz

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SnS-Pnma.tar.gz

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SnS-pi.tar.gz

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Sn2S3.tar.gz

data 6258 2 15848 document 6258 IR_Raman-SimulatedSpectra.csv text/plain fcbaa4856a65d9daf8419a6c3f9ede12 MD5 174672 2017-05-09 16:34:01 https://researchdata.bath.ac.uk/357/5/IR_Raman-SimulatedSpectra.csv 357 5 5 text/plain other en public cc_by

IR_Raman-SimulatedSpectra.csv

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IR_Raman-PeakParameters.csv

data 6260 2 15852 document 6260 Phonopy-InputFiles.tar.gz application/x-gzip dc7a09490df77c32a6c5c9061f4f9a00 MD5 674 2017-05-09 16:34:15 https://researchdata.bath.ac.uk/357/7/Phonopy-InputFiles.tar.gz 357 7 7 application/x-gzip other en public cc_by

Phonopy-InputFiles.tar.gz

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VASP-InputFiles.tar.gz

data 6262 2 15858 document 6262 README.rtf text/rtf 2a88e95cece558f7128be3690341420c MD5 132484 2017-05-09 16:38:24 https://researchdata.bath.ac.uk/357/9/README.rtf 357 9 9 text/rtf other en public cc_by

README.rtf

documentation archive 4450 disk0/00/00/03/57 2017-05-10 08:56:52 2024-07-18 12:31:39 2017-05-10 08:56:52 data_collection show Skelton Jonathan J.M.Skelton@bath.ac.uk 0000-0002-0395-1202 University of Bath TRUE Jackson Adam A.J.Jackson@bath.ac.uk 0000-0001-5272-6530 University of Bath FALSE DataCurator Burton Lee L.A.Burton@bath.ac.uk 0000-0002-0647-5483 Tokyo Institute of Technology DataCurator Oba Fumiyasu 0000-0001-7178-5333 Tokyo Institute of Technology DataCurator Parker Steve S.C.Parker@bath.ac.uk 0000-0003-3804-0975 University of Bath DataCurator Walsh Aron a.walsh@bath.ac.uk 0000-0001-5460-7033 University of Bath Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport" ED0100 KS0010 KS0080 KS0160 dept_chem 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. 2017-05-03 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K004956/1 Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/M009580/1 Multi-Scale Modelling of Hybrid Perovskites for Solar Cells Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/P007821/1 Multiscale Tuning of Interfaces and Surfaces for Energy Applications Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium Japan Society for the Promotion of Science https://doi.org/10.13039/501100001691 26.04792 Partnership for Advanced Computing in Europe https://doi.org/10.13039/501100001943 13DECI0317/IsoSwitch IsoSwitch en 1 10.15125/BATH-00357 https://doi.org/10.1039/C7CP01680H pub open