Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12"

691 35 11474 2 33560 document 11474 native_defects_in_llzo.tar.gz application/gzip 64438fd8e90d0bc95968543c20e70dd7 MD5 3175007216 2019-07-23 09:47:38 https://researchdata.bath.ac.uk/691/1/native_defects_in_llzo.tar.gz 691 1 1 application/gzip other en public cc_by_sa

native_defects_in_llzo.tar.gz

data 11475 2 33564 document 11475 llzo_data.md text/plain e52e099c58f7b77a9773d98c0604d8cc MD5 5520 2019-07-23 10:04:01 https://researchdata.bath.ac.uk/691/2/llzo_data.md 691 2 2 text/plain other Markdown readme for dataset en public

llzo_data.md

documentation archive 9137 disk0/00/00/06/91 2020-05-04 10:49:01 2025-11-15 05:52:22 2020-05-04 10:49:01 data_collection show Squires Alexander G A.G.Squires@bath.ac.uk 0000-0001-6967-3690 University of Bath FALSE Scanlon David O d.scanlon@ucl.ac.uk 0000-0001-9174-8601 University College London; Hazara University; Diamond Light Source FALSE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12" ED0080 dept_chem This dataset contains the computational data and analysis for the paper "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP. Data extraction relies on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence. 2019-12-23 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 PhD Studentship 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 EP/L000202/1 Materials Chemistry High End Computing Consortium Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/N001982/1 Design and high throughput microwave synthesis of Li-ion battery materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/P00315X/1 (Iso)alloxazine incorporating electrodes as high-performance organic energy storage materials All calculations were performed using VASP. Input files for each calculation are contained within the dataset. Relevant data were extracted using the included `vasppy_summary` script available as part of the `vasppy` Python module (https://github.com/bjmorgan/vasppy). Analysis of extracted data available at https://github.com/alexsquires/native_defects_in_llzo. https://doi.org/10.26434/chemrxiv.9031346.v3 en 1 10.15125/BATH-00691 https://github.com/alexsquires/native_defects_in_llzo data https://doi.org/10.1021/acs.chemmater.9b04319 pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open