DFT Dataset for "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites"

This dataset contains inputs and outputs for AIMD simulations of Li6PS5X (X=I, Cl) argyrodites, as described in the article "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites" DOI:10.1021/acs.chemmater.0c03738

The dataset includes VASP (https://www.vasp.at) inputs and outputs for the full set of AIMD simulations, and for the calculation of "inherent structure trajectories" from the raw simulation trajectories.

Every `runN` directory contains:

- `INCAR`: VASP calculation settings.
- `KPOINTS`: VASP k-points settings.
- `POSCAR`: Starting structure for this MD run. For runN with N>1, this is the final structure from the preceding run, i.e. runN-1.
- `CONTCAR`: The final structure from this MD run.
- `POTCAR.spec`: Specifies the pseudopotentials used.
- `vasprun.xml.gz`: Gzipped VASP `vasprun.xml` output file.
- `XDATCAR.gz`: Gzipped VASP MD trajectory, in `XDATCAR` format.
and a `quench` subdirectory.

The `quench` subdirectories contain a series of `config_XXXX` directories. Each of these uses the corresponding timestep from the parent MD run as a starting structure for a single point geometry optimisation to obtain the corresponding intrinsic structure. Every `quench` directory also contains:

- `actual_XDATCAR.gz`: Geometries from the actual MD simulation, in VASP XDATCAR format.
- `inherent_XDATCAR.gz`: Sequence of inherent structures obtained by optimising the structures in `actual_XDATCAR.gz`, in VASP XDATCAR format.
- `frame_numbers.gz`: A list of timestep, or "frame" numbers for the configurations in `actual_XDATCAR.gz` and `inherent_XDATCAR.gz`.

Keywords:
molecular dynamics, solid electrolytes, AIMD, DFT
Subjects:

Cite this dataset as:
Morgan, B., 2020. DFT Dataset for "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00814.

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Data

argyrodite_MD.tar.gz
application/gzip (44GB)
Creative Commons: Attribution 4.0

Full DFT dataset for the calculations described in "Mechanistic Origin of Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites" https://doi.org/10.1021/acs.chemmater.0c03738 Full details are given in the uploaded README.md file. The data is stored as a gzipped tar file.

Creators

Contributors

University of Bath
Rights Holder

Documentation

Technical details and requirements:

All data included in this dataset has been generated using the VASP DFT code.

Documentation Files

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

Top level README describing the directory structure of the compressed data archive file

Funders

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

Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
URF\R\191006

Faraday Institute Call - Multi-Scale Modelling
FIRG003

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

Materials Chemistry High End Computing Consortium
EP/L000202/1

Publication details

Publication date: 21 December 2020
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00814

URL for this record: https://researchdata.bath.ac.uk/id/eprint/814

Related papers and books

Morgan, B., 2020. Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites. American Chemical Society (ACS). Available from: https://doi.org/10.26434/chemrxiv.12349703.v1.

Morgan, B. J., 2021. Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites. Chemistry of Materials, 33(6), pp.2004-2018. Available from: https://doi.org/10.1021/acs.chemmater.0c03738.

Related datasets and code

Morgan, B., 2020. bjmorgan/data_argyrodite_disorder: Manuscript resubmission release. Zenodo. Available from: https://doi.org/10.5281/zenodo.4338578.

Contact information

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

Contact person: Benjamin Morgan

Departments:

Faculty of Science
Chemistry