Description
This dataset contains the DFT calculations used in the paper "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4". This consists of four sets of data files corresponding to the four main components of the theoretical workflow: Initial optimal volume calculations, Site analysis calculations, Polarisation analysis, and Analysis of Quenched structures. Each of these sets contains all the files necessary for the analysis to be run and the analysis themselves.
In addition, the experimental data plotted in the main paper is available in this archive.
The analysis of data is presented in the linked dataset "user200000/data-BaSnF4: Bath Dataset Equivalent Release" though the data necessary for these scripts to work is only available here.
In addition, the experimental data plotted in the main paper is available in this archive.
The analysis of data is presented in the linked dataset "user200000/data-BaSnF4: Bath Dataset Equivalent Release" though the data necessary for these scripts to work is only available here.
| Date made available | 16 Oct 2023 |
|---|---|
| Publisher | University of Bath |
Research output
- 1 Article
-
Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4
Mercadier, B., Coles, S. W., Duttine, M., Legein, C., Body, M., Borkiewicz, O. J., Lebedev, O., Morgan, B. J., Masquelier, C. & Dambournet, D., 1 Nov 2023, In: Journal of the American Chemical Society. 145, 43, p. 23739-23754 16 p.Research output: Contribution to journal › Article › peer-review
Open Access20 Link opens in a new tab Citations (SciVal)
Projects
- 1 Finished
-
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
Morgan, B. (PI)
1/10/14 → 30/09/19
Project: Research council
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