Dataset for "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4"

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.

Subjects:

Cite this dataset as:
Mercadier, B., Coles, S., Duttine, M., Legein, C., Body, M., Borkiewicz, O., Lebedev, O., Morgan, B., Masquelier, C., Dambournet, D., 2023. Dataset for "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01309.

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Data

POTCAR_list
text/plain (136B)
Creative Commons: Attribution 4.0

This text file lists the POTCARS used for these simulations

environment.yml
text/plain (4kB)
Creative Commons: Attribution 4.0

This condo lml describes the python environment on which analysis was run.

POSCAR
text/plain (9kB)
Creative Commons: Attribution 4.0

This POSCAR file is the starting structure from which all subsequent calculations are derived

Experimental.zip
application/zip (4MB)
Creative Commons: Attribution-Share Alike 4.0

This file contains the numerical values plotted in the experimental figures in the main paper and the supporting information: An index is provided in the README.MD file within the zip file.

Polarisation.tar.gz
application/gzip (7GB)
Creative Commons: Attribution 4.0

This section handles the calculation of structural and temporal properties related to the tin lone pair. It contains all the notebooks for this analysis which are detailed in the readme. Further it contains the results of wannierisation and the dipoles calculated from these results, taken from structures with static and mobile fluoride ions. Each directory contains the files: dipoles.out, wannier90.eig, wannier90.wout, wannier2dipoles_new.py, wannier90.win, wannier90_centres.xyz, and POSCAR.

Quenching.tar.gz
application/gzip (1GB)
Creative Commons: Attribution 4.0

This directory creates the figures plotted from quenched structures. It contains two notebooks that process data from relaxed (quenched) structures from the MD. Structures: contains quenched structures from the real MD. Static_structures: contains quenched structures from the static fluorine MD. For each structure the set contains: an INCAR, a vasprun.xml, a POSCAR (starting structure drawn from MD), and a CONTCAR (relaxed structure).

Sites.tar.gz
application/gzip (4GB)
Creative Commons: Attribution 4.0

This subdirectory handles site- and density-based analysis. It contains three Jupyter notebooks. Further it contains the raw vasp trajectories in the trajectories directory. This directory contains 54 consecutive numbered runs, as well as an equilibration run (r_eq). Each run directory consists of the following files: OUTCAR, POSCAR (starting structure), CONTCAR (final structure), vasprun.xml, INCAR, and XDATCAR For all full description of contents see the README.MD in the archive.

Volume.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0

This subdirectory handles site- and density-based analysis. It contains one Jupyter notebook. It also contains a set of subdirectiories labeled SQS1 to SQS11. Each of these directories contains four run files labelled r1 to r4. These runs follow each other numerically. Each directory contains the following files: OUTCAR, POSCAR (starting structure), CONTCAR (final structure), vasprun.xml and INCAR.

Creators

Briséïs Mercadier
Sorbonne Université; Réseau sur le Stockage Electrochimique de l’Energie; Université de Picardie Jules Verne

Samuel Coles
University of Bath; The Faraday Insitiution

Mathieu Duttine
Institut de Chimie de la Matière Condensée de Bordeaux

Monique Body
Le Mans Université

Olaf Borkiewicz
Argonne National Laboratory

Oleg Lebedev
Laboratoire de Cristallographie et Sciences des Matériaux

Benjamin Morgan
University of Bath; The Faraday Insitiution

Christian Masquelier
Université de Picardie Jules Verne; Réseau sur le Stockage Electrochimique de l’Energie

Damien Dambournet
Sorbonne Université; Réseau sur le Stockage Electrochimique de l’Energie

Documentation

Data collection method:

Ab initio molecular dynamics trajectories were calculated using the Vasp5 DFT and Ab Initio molecular dynamics code on the Archer2 national super computer. Wannierisation of this trajectory was performed using Wannier 90 on the Faraday Institution's Michael Supercomputer.

Methodology link:

Wannier Developers' Group, n.d. Support. Wannier90 website. Available from: http://www.wannier.org/support/.

The VASP Manual, n.d. Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.

Documentation Files

README.md
text/plain (3kB)
Creative Commons: Attribution 4.0

README file contains description of directory structure

Funders

CATMAT
FIRG016

Michael HPC
FIRG030

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

High End Computing Materials Chemistry Consortium
EP/R029431/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

GW4 Tier-2 HPC Centre for Advanced Architectures
EP/T022078/1

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

U.S. Department of Energy (DOE)
https://doi.org/10.13039/100000015

Argonne National Laboratory
DE-AC02-06CH11357

Agence Nationale de la Recherche (ANR)
https://doi.org/10.13039/501100001665

STORE-EX Labex Project
ANR-10-LABX-76-01

Publication details

Publication date: 16 October 2023
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01309

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1309

Related papers and books

Mercadier, B., Coles, S. W., Duttine, M., Legein, C., Body, M., Borkiewicz, O. J., Lebedev, O., Morgan, B. J., Masquelier, C., and Dambournet, D., 2023. Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4. Journal of the American Chemical Society, 145(43), 23739-23754. Available from: https://doi.org/10.1021/jacs.3c08232.

Related datasets and code

Coles, S., and Morgan, B., 2023. user200000/data-BaSnF4: Bath Dataset Equivalent Release. Version Archive. Zenodo. Available from: https://doi.org/10.5281/ZENODO.8387897.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Samuel Coles

Departments:

Faculty of Science
Chemistry