Data · dataset · 2026
Elastic properties of dolomite
Listed in Teesside University Research Data Repository
This dataset contains the supplementary computational data for the article "First-principles study of the elasticity and compressibility of dolomite". it includes CRYSTAL23 output files (.out) from ab initio simulations of dolomite, providing detailed results on elastic properties and equation of state parameters.
Description
All the calculations were performed at static conditions with the following Hamiltonians: LDA, PBE, PBEsol, r2SCAN, M06L, B3LYP, PBE0, PBEsol0, WC1LYP, M06, HSE06, HSEsol, PBE-D3, PBE0-D3, B3LYP-D3, M06L-D3, M06-D3, HSE06-D3 and HSEsol-D3.
Files are organized according to the chosen functionals, with each subfolder containing the output file and extracted properties. These data support all computational results discussed in the main manuscript entitled "First-principles study of the elasticity and compressibility of dolomite".
Links
Where it is published
- DOI doi.org/10.17632/28cdhf4vhf.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Chemistry · Earth & Environmental Science
Provenance · 1 source records, 7 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/28cdhf4vhf.1 | 19 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |