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

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.