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dc.contributor.authorPrentice, JCAen
dc.contributor.authorMonserrat, Ben
dc.contributor.authorNeeds, RJen
dc.date.accessioned2017-02-06T15:33:35Z
dc.date.available2017-02-06T15:33:35Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/262334
dc.descriptionThis dataset contains the results of calculations conducted in order to study the effect of anharmonic effects on the structure of the neutral vacancy in diamond. It includes sampling of the Born-Oppenheimer surface with density functional theory, and solutions of the vibrational self-consistent field equations.en
dc.formatThis dataset can be opened, once unzipped, using a simple text editor such as emacs, vim or Wordpad.en
dc.relation.isreplacedby1810/262810
dc.relation.isreplacedbyhttps://www.repository.cam.ac.uk/handle/1810/262810
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectDensity functional theoryen
dc.subjectAnharmonicityen
dc.subjectFirst-principles calculationsen
dc.subjectPoint defectsen
dc.subjectDiamonden
dc.titleResearch data supporting "First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond"en
dc.typeDataset
dc.identifier.doi10.17863/CAM.7586
pubs.declined2017-10-11T13:54:41.318+0100
pubs.deleted2017-02-06T14:24:51.848+0000
pubs.merge-to1810/262810
pubs.merge-tohttps://www.repository.cam.ac.uk/handle/1810/262810
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
datacite.contributor.supervisorNeeds, Richard James
dcterms.formatagr, bands, bib, castep, cell, dat, disp, f90, geom, gnu, input, out, output, param, pbs, png, sh, txt, uspen
dc.contributor.orcidPrentice, JCA [0000-0001-9641-4643]
dc.contributor.orcidNeeds, RJ [0000-0002-5497-9440]
rioxxterms.typeOtheren
pubs.funder-project-idEPSRC (EP/J017639/1)
pubs.funder-project-idEPSRC (EP/K014560/1)
pubs.funder-project-idEPSRC (1492220)
datacite.issupplementto.doi10.1103/PhysRevB.95.014108


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