814 37 14728 3 45726 document 14728 README.md text/plain c297e1c0e6ba706e444d9af96598114f MD5 3747 2021-03-08 16:21:01 https://researchdata.bath.ac.uk/814/1/README.md 814 1 1 text/plain other Top level README describing the directory structure of the compressed data archive file en public cc_by

README.md

documentation 14729 2 45731 document 14729 argyrodite_MD.tar.gz application/gzip 0d9d4ad253b4fa18e769b6fe759b8716 MD5 44607324775 2021-03-09 04:36:10 https://researchdata.bath.ac.uk/814/2/argyrodite_MD.tar.gz 814 2 2 application/gzip other 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. en public cc_by

argyrodite_MD.tar.gz

data archive 5745 disk0/00/00/08/14 2021-03-09 13:57:42 2024-07-15 10:59:27 2021-03-09 13:57:42 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE ED0080 dept_chem molecular dynamics, solid electrolytes, AIMD, DFT 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`. 2020-12-21 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Royal Society https://doi.org/10.13039/501100000288 URF\R\191006 Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes Faraday Institution https://doi.org/10.13039/100017146 FIRG003 Faraday Institute Call - Multi-Scale Modelling Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium All data included in this dataset has been generated using the VASP DFT code. https://doi.org/10.1021/acs.chemmater.0c03738 https://www.vasp.at/wiki/index.php/The_VASP_Manual en 1 10.15125/BATH-00814 https://doi.org/10.26434/chemrxiv.12349703.v1 pub https://doi.org/10.5281/zenodo.4338578 data https://doi.org/10.1021/acs.chemmater.0c03738 pub