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Additional Computational data (related to "Functional materials discovery using energy–structure–function maps" manuscript)

Additional Computational data (related to "Functional materials discovery using energy–structure–function maps" manuscript)
Additional Computational data (related to "Functional materials discovery using energy–structure–function maps" manuscript)
Dataset supports: Pulido, Angeles et al. (2017) Functional materials discovery using energy–structure–function maps. Nature. Computational data related to landscape of predicted crystal structures (*_Predicted_Structures.cif files), energy-structure-function maps (*_ESF_maps.txt and T2_*.txt files) and thermal stability of predicted crystal structures (*_Thermal_Stability_Results.txt) and a master README file related to "Functional materials discovery using energy–structure–function maps" Nature manuscript. Funded by EPSRC (Chemical Synthesis of Transformative Extended Materials; EP/H000925/1).
University of Southampton
Junquera Pulido, Maria
cdc804ed-2c64-4f41-85f9-b8fadc2940b6
Chen, Linjiang
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Kaczorowski, Tomasz
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Holden, Daniel
fb45b68f-c1d7-44a7-9ec9-eee0fc0373e8
Little, Marc A.
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Chong, Samantha Y.
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Slater, Benjamin J.
adf066a6-ea5b-4252-b1b8-71eb9ba3e75b
Mcmahon, David
026a4184-d048-4a12-964e-5c6d9da81c68
Bonillo, Baltasar
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Stackhouse, Chloe J.
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Stephenson, Andrew
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Kane, Christopher M.
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Clowes, Rob
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Hasell, Tom
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Cooper, Andrew I.
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Day, Graeme
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Junquera Pulido, Maria
cdc804ed-2c64-4f41-85f9-b8fadc2940b6
Chen, Linjiang
7d1fe6a0-48a1-4456-9665-1112b83f5fc3
Kaczorowski, Tomasz
0d4d3821-73bc-4ce9-9e4a-5ee5df2b4f34
Holden, Daniel
fb45b68f-c1d7-44a7-9ec9-eee0fc0373e8
Little, Marc A.
2499da90-f2de-4179-a41e-4931b3409584
Chong, Samantha Y.
2e23eea0-c8eb-48bb-8e69-7f3a50d0e812
Slater, Benjamin J.
adf066a6-ea5b-4252-b1b8-71eb9ba3e75b
Mcmahon, David
026a4184-d048-4a12-964e-5c6d9da81c68
Bonillo, Baltasar
6f1670fc-2e3d-4a85-b6d4-2bebdfe55c4e
Stackhouse, Chloe J.
22be58fd-d8c4-4ebf-b6fe-b20be30bfcd2
Stephenson, Andrew
989fa85a-ba00-476e-b4cf-53e2a2ce3d2d
Kane, Christopher M.
74635e48-2e4f-49e0-995a-2a9aa7fce296
Clowes, Rob
11e42a35-d9b1-44be-84af-10a5bac63b00
Hasell, Tom
6c8f5286-f4e2-456e-a3cd-dcfd3d164e52
Cooper, Andrew I.
95618a3b-7f3f-4731-a0d4-0a7b7ce07302
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Junquera Pulido, Maria, Chen, Linjiang, Kaczorowski, Tomasz, Holden, Daniel, Little, Marc A., Chong, Samantha Y., Slater, Benjamin J., Mcmahon, David, Bonillo, Baltasar, Stackhouse, Chloe J., Stephenson, Andrew, Kane, Christopher M., Clowes, Rob, Hasell, Tom, Cooper, Andrew I. and Day, Graeme (2017) Additional Computational data (related to "Functional materials discovery using energy–structure–function maps" manuscript). University of Southampton doi:10.5258/SOTON/404749 [Dataset]

Record type: Dataset

Abstract

Dataset supports: Pulido, Angeles et al. (2017) Functional materials discovery using energy–structure–function maps. Nature. Computational data related to landscape of predicted crystal structures (*_Predicted_Structures.cif files), energy-structure-function maps (*_ESF_maps.txt and T2_*.txt files) and thermal stability of predicted crystal structures (*_Thermal_Stability_Results.txt) and a master README file related to "Functional materials discovery using energy–structure–function maps" Nature manuscript. Funded by EPSRC (Chemical Synthesis of Transformative Extended Materials; EP/H000925/1).

Archive
Additional_Computational_Data.zip - Dataset
Available under License Creative Commons Attribution.
Download (610MB)
Text
readme.pdf - Dataset
Available under License Creative Commons Attribution.
Download (48kB)

More information

Published date: 2017
Related URLs:
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 404749
URI: http://eprints.soton.ac.uk/id/eprint/404749
DOI: doi:10.5258/SOTON/404749
PURE UUID: b37cedb9-15fa-4258-addb-3a07ba84e702
ORCID for Maria Junquera Pulido: ORCID iD orcid.org/0000-0002-7596-7262
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 17 Jan 2017 14:50
Last modified: 04 Nov 2023 02:47

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Contributors

Creator: Maria Junquera Pulido ORCID iD
Creator: Linjiang Chen
Creator: Tomasz Kaczorowski
Creator: Daniel Holden
Creator: Marc A. Little
Creator: Samantha Y. Chong
Creator: Benjamin J. Slater
Creator: David Mcmahon
Creator: Baltasar Bonillo
Creator: Chloe J. Stackhouse
Creator: Andrew Stephenson
Creator: Christopher M. Kane
Creator: Rob Clowes
Creator: Tom Hasell
Creator: Andrew I. Cooper
Creator: Graeme Day ORCID iD

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