Data · dataset · 2022
Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes"
Listed in University of Bath Research Data Archive
This dataset contains the computational data and analysis for the paper "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes".
Description
It includes input and output files for the density functional theory (DFT) calculations, performed using VASP and CRYSTAL.
Links
Where it is published
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/1/voltage_plot.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/6/ce_training_set_3.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/4/ce_training_set_4.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/5/ce_training_set_1.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/3/structure_search.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/7/ce_training_set_2.tar.gz ↗
landing page · from researchdata bath ac uk
- University of Bath Research Data Archive record researchdata.bath.ac.uk/1189/2/aimd_plus_relaxations.tar.gz ↗
landing page · from researchdata bath ac uk
- DOI doi.org/10.15125/bath-01189 ↗
DOI / persistent id · from researchdata bath ac uk
Catalogue records · 1
- OAI-PMH record researchdata.bath.ac.uk/cgi/oai2?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3… ↗
metadata API · from researchdata bath ac uk
Topics
- From keywords
- Earth & Environmental Science · Energy
- Inferred from text
- Climate change science 72% · Density functional theory 75%
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| University of Bath Research Data Archive | oai:researchdata.bath.ac.uk:1189 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3702 | enrichment · researchdata bath ac uk | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].local:field:earth-environmental | mapping · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | |
| concepts[field].local:field:energy | mapping · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · researchdata bath ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | |
| publication_date | source · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | |
| title | source · researchdata bath ac uk | connector:researchdata_bath_ac_uk@1.0.0 | /metadata/dc/title |