545 32 9559 2 27231 document 9559 data_Mg_F_TiO2-master.zip application/zip ceff6154d7d4eb50fbc6468ef02fd3a4 MD5 900733734 2018-08-16 09:54:34 https://researchdata.bath.ac.uk/545/1/data_Mg_F_TiO2-master.zip 545 1 1 application/zip other This dataset contains DFT calculation inputs and outpus and analysis codes for calculation of Mg intercalation energies into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in Ma et al., Chem. Comm. 2018: "Controlled Hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries" en public cc_by

data_Mg_F_TiO2-master.zip

data 9560 2 27235 document 9560 README.md text/plain 32e5cbc086a785af59fd1deaf20f209c MD5 4467 2018-08-16 10:08:12 https://researchdata.bath.ac.uk/545/2/README.md 545 2 2 text/plain other Markdown README file. en public cc_by

README.md

template archive 5745 disk0/00/00/05/45 2018-08-17 08:13:23 2024-07-15 10:58:54 2018-08-17 08:13:23 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE dept_chem DFT calculation inputs and output, and analysis code to support the computational results in "Controlled Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries" Ma et al. Chem. Comm. 2018. 2018-08-17 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 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 All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). The VASP output data have been parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package. This dataset is then used to calculate a set of Mg intercalation energies within a Jupyter notebook. The data parsing and analysis steps are described as a Snakemake workflow. The .zip archive can be extracted by most zip applications. 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. The data analysis workflow has the following Python package requirements: ``` numpy pandas vasppy >= 0.4.0.4 jupyter version-information matplotlib snakemake pyyaml nbconvert >= 4.2.0 ``` From the top level directory, the analysis workflow can be run from a *nix command prompt with ``` pip install -r requirements snakemake clean snakemake ``` Full details are given in the top-level `README.md` file 2018-07-01 2018-08-15 en 1 10.15125/BATH-00545 https://doi.org/10.15125/BATH-00473 data https://doi.org/10.1039/C8CC04136A pub