Reduced partition function ratios of iron, magnesium, oxygen, and silicon isotopes in olivine: A DFT and DFT + U study

Data package associated with the manuscript “Reduced partition function ratios of iron, magnesium, oxygen, and silicon isotopes in olivine: A DFT and DFT + U study”. The data include bond lengths and β-factors depicted in the figures in the main text and supplementary material, as well as the calculated crystal data and phonon frequencies for all the minerals investigated in the present study.

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Identifier
DOI https://doi.org/10.17632/nr5fh8y7b8.2
PID https://nbn-resolving.org/urn:nbn:nl:ui:13-pz-beeh
Metadata Access https://easy.dans.knaw.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:easy.dans.knaw.nl:easy-dataset:348548
Provenance
Creator Li, Y
Publisher Data Archiving and Networked Services (DANS)
Contributor Yongbing Li
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; License: http://creativecommons.org/licenses/by/4.0; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Representation
Resource Type Dataset
Discipline Other