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

1309 113 17380 3 62972 document 17380 POTCAR_list text/plain 3a65d7e92ed46b2c4188b6b34e68e399 MD5 136 2023-09-19 11:18:55 https://researchdata.bath.ac.uk/1309/5/POTCAR_list 1309 5 5 text/plain other This text file lists the POTCARS used for these simulations en public cc_by

POTCAR_list

data 17381 3 62974 document 17381 environment.yml text/plain 1b78889012e4444e07efaf9517b2dccb MD5 4193 2023-09-19 11:23:46 https://researchdata.bath.ac.uk/1309/6/environment.yml 1309 6 6 text/plain other This condo lml describes the python environment on which analysis was run. en public cc_by

environment.yml

data 17382 4 62976 document 17382 POSCAR text/plain c69b8575546c11f2360a2d074a09d7af MD5 9631 2023-09-19 11:23:52 https://researchdata.bath.ac.uk/1309/7/POSCAR 1309 7 7 text/plain other This POSCAR file is the starting structure from which all subsequent calculations are derived en public cc_by

POSCAR

data 17384 3 63006 document 17384 Experimental.zip application/zip 70eed0d431998008610eab31f3f54bef MD5 4496263 2023-09-19 14:28:24 https://researchdata.bath.ac.uk/1309/8/Experimental.zip 1309 8 8 application/zip other 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. en public cc_by_sa

Experimental.zip

data 17401 3 63648 document 17401 README.md text/plain 20bbe3c8f4e1dd53e250325f94dcedd2 MD5 3847 2023-10-17 08:03:50 https://researchdata.bath.ac.uk/1309/9/README.md 1309 9 9 text/plain other README file contains description of directory structure en public cc_by

README.md

documentation 17430 3 63278 document 17430 Polarisation.tar.gz application/gzip 312211b6243ec8537f73a64551f50207 MD5 7850993930 2023-09-28 21:36:19 https://researchdata.bath.ac.uk/1309/10/Polarisation.tar.gz 1309 10 10 application/gzip other 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. en public cc_by

Polarisation.tar.gz

data 17431 2 63281 document 17431 Quenching.tar.gz application/gzip 788596059b279fb96d3170cadd757cb2 MD5 1454593885 2023-09-28 22:31:08 https://researchdata.bath.ac.uk/1309/11/Quenching.tar.gz 1309 11 11 application/gzip other 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). en public cc_by

Quenching.tar.gz

data 17432 2 63283 document 17432 Sites.tar.gz application/gzip 9d059070f01180b0f6bd3208c0ffb7f0 MD5 4743788765 2023-09-28 23:21:55 https://researchdata.bath.ac.uk/1309/12/Sites.tar.gz 1309 12 12 application/gzip other 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. en public cc_by

Sites.tar.gz

data 17433 3 63286 document 17433 Volume.tar.gz application/gzip 694dbe29e80d786978fb550d962eda05 MD5 2535076947 2023-09-29 07:26:15 https://researchdata.bath.ac.uk/1309/13/Volume.tar.gz 1309 13 13 application/gzip other 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. en public cc_by

Volume.tar.gz

data archive 11874 disk0/00/00/13/09 2023-10-17 08:13:48 2026-03-21 05:55:56 2023-10-17 08:13:48 data_collection show Mercadier Briséïs briseis.mercadier@sorbonne-universite.fr 0000-0003-2176-8820 Sorbonne University; Research Network on Electrochemical Energy Storage; University of Picardie Jules Verne FALSE Coles Samuel swc57@bath.ac.uk 0000-0001-9722-5676 University of Bath; Faraday Institution TRUE Duttine Mathieu mathieu.duttine@icmcb.cnrs.fr 0000-0002-6120-8716 Institute of Condensed Matter Chemistry of Bordeaux FALSE Legein Christophe christophe.legein@univ-lemans.fr 0000-0001-7426-8817 Le Mans University FALSE Body Monique monique.body@univ-lemans.fr 0000-0002-5895-3731 Le Mans University FALSE Borkiewicz Olaf borkiewicz@anl.gov 0000-0003-2370-3393 Argonne National Laboratory FALSE Lebedev Oleg oleg.lebedev@ensicaen.fr Crystallography and Material Sciences Laboratory (CRISMAT) FALSE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath; Faraday Institution TRUE Masquelier Christian christian.masquelier@u-picardie.fr 0000-0001-7289-1015 University of Picardie Jules Verne; Research Network on Electrochemical Energy Storage FALSE Dambournet Damien damien.dambournet@sorbonne-universite.fr 0000-0003-3831-2643 Sorbonne University; Research Network on Electrochemical Energy Storage FALSE Dataset for "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4" ED0080 GE0030 GE0040 dept_chem 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. 2023-10-16 University of Bath public Faraday Institution https://doi.org/10.13039/100017146 FIRG016 CatMat – Next Generation Li-ion Cathode Materials Faraday Institution https://doi.org/10.13039/100017146 FIRG030 Michael HPC Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/R029431/1 High End Computing Materials Chemistry Consortium Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/T022078/1 GW4 Tier-2 HPC Centre for Advanced Architectures Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials United States Department of Energy https://doi.org/10.13039/100000015 DE-AC02-06CH11357 Advanced Photon Source French National Research Agency https://doi.org/10.13039/501100001665 ANR-10-LABX-0076 STORE-EX – Laboratory of excellency for electrochemical energy storage 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. http://www.wannier.org/support/ https://www.vasp.at/wiki/index.php/The_VASP_Manual en 1 10.15125/BATH-01309 https://doi.org/10.1021/jacs.3c08232 pub https://doi.org/10.5281/zenodo.8387897 data open