397 34 6933 2 18060 document 6933 morgan_et_al_2017_BATH00397.tar.gz application/x-gzip 8ea5195dc5f854af0a4dd8f686e51e7b MD5 408225934 2017-09-19 14:24:41 https://researchdata.bath.ac.uk/397/1/morgan_et_al_2017_BATH00397.tar.gz 397 1 1 application/x-gzip other gzipped tar file of the supporting computational data for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2". To open use`tar -zxvf morgan_et_al_2017_BATH00397.tar.gz` en public cc_by_sa

morgan_et_al_2017_BATH00397.tar.gz

data archive 5745 disk0/00/00/03/97 2017-10-10 10:40:35 2024-07-22 09:03:59 2017-10-10 10:40:35 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE Salanne Mathieu mathieu.salanne@sorbonne-universite.fr 0000-0002-1753-491X Sorbonne University FALSE Dambournet Damien damien.dambournet@sorbonne-universite.fr 0000-0003-3831-2643 Sorbonne University FALSE ProjectMember Salanne Mathieu mathieu.salanne@sorbonne-universite.fr 0000-0002-1753-491X Sorbonne University ProjectLeader Dambournet Damien damien.dambournet@sorbonne-universite.fr 0000-0003-3831-2643 Sorbonne University ED0080 dept_chem multivalent, batteries, density-functional-theory, intercalation This dataset contains the computational data and analysis for the paper "Reversible Magnesium and Aluminium-Ions Insertion in Cation-Deficient Anatase TiO2" (https://doi.org/10.1038/nmat4976). The repository contains: 1. Input and output files for the DFT calculations, performed using VASP. This is detailed below in the Data section. 2. A `vasp_summary` script, that collects the relevant VASP data into a file `F-TiO2_intercalation_data.yaml`. 3. A Jupyter notebook, `F-TiO2 intercalation energies.ipynb`, containing the data analysis, and code for plotting intercalation energies. 2 and 3 both depend on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence. 2017-07-11 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 Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium All calculations were performed using VASP 5.3.5. Input files for each calculation are contained within the dataset. For further details, please see the associated paper, available at http://opus.bath.ac.uk/57334/. Relevant data (energies of optimised structures) were extracted using the included `vasp_summary`. Intercalation energies and voltages were calculated with the included Jupyter notebook. Both steps use the `vasppy` Python module, available at https://github.com/bjmorgan/vasppy. en 1 10.15125/BATH-00397 https://doi.org/10.1021/acs.chemmater.7b00098 pub https://doi.org/10.1038/nmat4976 pub open