Dickson, Robert (2022) Predicting spinel solid solutions using a random atom substitution method. [Data Collection]
Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/1736
Original publication URL: https://pubs.rsc.org/en/content/articlelanding/202...
Description
Data of vc-ChemDASH calculations on the Mn-Fe-Zn-O phase field. All calculations used in the paper are under "Paper_Calculations" while various other tests (low energy structure SCF calculations, optical properties) are included for completeness in other subdirectories. ChemDASH runs starting from manganese ferrite and zinc ferrite are conducted both with and without using the random atom substitution method.
| Keywords: | manganese zinc iron ferrite ChemDASH vc-ChemDASH crystal structure prediction DFT |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences > Chemistry |
| Depositing User: | Robert Dickson |
| Date Deposited: | 24 Jun 2022 14:18 |
| Last Modified: | 27 Jun 2022 13:15 |
| DOI: | 10.17638/datacat.liverpool.ac.uk/1736 |
| URI: | https://datacat.liverpool.ac.uk/id/eprint/1736 |
Available Files
Data
Creative Commons: Attribution 4.0 |
