Dataset for "The Impact of Solution Chemistry on Growth and Structural Features of Mo-substituted Spinel Iron Oxides"

This dataset contains the computational data and analysis for the paper "The Impact of Solution Chemistry on Growth and Structural Features of Mo-substituted Spinel Iron Oxides." It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to plot some of the figures in the associated publication.

Subjects:
Materials sciences

Cite this dataset as:
Squires, A., Morgan, B., 2021. Dataset for "The Impact of Solution Chemistry on Growth and Structural Features of Mo-substituted Spinel Iron Oxides". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00993.

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Data

mo-doped_fe2o3.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0

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

Creators

Alex Squires
University of Bath

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

All calculations were performed using VASP. Input files for each calculation are contained within the dataset.

Data processing and preparation activities:

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 relevant figures in the associated publication. These scripts are contained within the directory top-level directory.

Technical details and requirements:

A range of open-source Python packages are required to run the included scripts including pymatgen, numpy and pandas, which are available from PyPI. An additional python package, "py-sc-fermi", is required to re-run the analysis scripts. It can be accessed on GitHub: https://github.com/bjmorgan/py-sc-fermi

Additional information:

The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run ``` tar -xzvf mo-doped_fe2o3.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.

Funders

Faraday Institute Call - Multi-Scale Modelling
FIRG003

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

PhD Studentship

Publication details

Publication date: 6 May 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00993

URL for this record: https://researchdata.bath.ac.uk/id/eprint/993

Related papers and books

Haouari, C., Squires, A. G., Berthelot, R., Stievano, L., Sougrati, M. T., Morgan, B. J., Lebedev, O. I., Iadecola, A., Borkiewicz, O. J. and Dambournet, D., 2021. Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides. Inorganic Chemistry, 60(10), pp.7217-7227. Available from: https://doi.org/10.1021/acs.inorgchem.1c00278.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Benjamin Morgan

Departments:

Faculty of Science
Chemistry