798 33 13150 4 39666 document 13150 lgps_data.tar.gz application/gzip d4d9357a7df18b849003bf32d085b67d MD5 3874495876 2020-05-04 12:50:10 https://researchdata.bath.ac.uk/798/1/lgps_data.tar.gz 798 1 1 application/gzip other Input and output for the DFT code VASP in the form of INCARs, POSCARs, a list of POTCARs used (POTCAR.spec) and a vasprun.xml en public cc_by

lgps_data.tar.gz

data archive 9137 disk0/00/00/07/98 2020-12-15 10:20:32 2024-07-15 10:59:25 2020-12-15 10:20:32 data_collection show Squires Alexander G A.G.Squires@bath.ac.uk 0000-0001-6967-3690 University of Bath FALSE Morgan Benjamin bjm42@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE ED0080 dept_chem DFT, VASP, density functional theory, LGPS The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run ``` tar -xzvf lgps_data.tgz ``` To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set. This dataset contains the computational data and analysis for the paper "Evidence for the existence of an inductive effect in superionic conductors." It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to produce CSV files used to plot the figures in the associated publication. 2020-12-07 University of Bath public RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG003 Faraday Institute Call - Multi-Scale Modelling Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 PhD Studentship All calculations were performed using VASP. Input files for each calculation are contained within the dataset. Relevant data were extracted using the included python scripts, these can be run on the data as-provided to regenerate the data used to plot the figures in the associated publication. These scripts are contained within the directory '/lgps_analysis'. The necessary open-source Python packages required to run the included scripts are pymatgen and pandas, both of which are available from PyPI. 2019-03 2020-03 en 1 10.15125/BATH-00798 https://doi.org/10.1021/jacs.0c10735 pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open