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dc.contributor.authorNeeds, Richarden
dc.contributor.authorPrentice, Joseph CAen
dc.contributor.authorMaezono, Ryoen
dc.date.accessioned2019-03-07T11:01:44Z
dc.date.available2019-03-07T11:01:44Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/290296
dc.descriptionInput and output files, as well as code used, to produce the results presented in the associated publication. Mostly generated using the CASTEP DFT code, as well as Fortran and Bash code contained within the dataset itself. See the README file for further information and for instructions for accessing the dataset.en
dc.formatAll files can be read using a normal text editor. The files were created using the CASTEP DFT code.en
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectAnharmonic lattice dynamicsen
dc.subjectGeophysicsen
dc.subjectPhononsen
dc.subjectCrystal structuresen
dc.subjectDensity functional theoryen
dc.titleData for "First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions"en
dc.typeDataset
dc.identifier.doi10.17863/CAM.37491
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
dcterms.format.cell, .param, .dat, .castep, .sh, .f90en
dc.contributor.orcidNeeds, Richard [0000-0002-5497-9440]
rioxxterms.typeOtheren
datacite.issupplementto.doi10.1103/PhysRevB.99.064101en


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International