Data for paper "Predicting lithium iron oxysulphides for battery cathodes"

Content of the repository

• search-data contains the relaxed structures sampled by ab initio random structure searching (AIRSS).
• hull-structure-files contains the structures further relaxed using VASP and used for the convex hull construction.
• calcs contains the raw calculation data export from AiiDA file repository for easy access. These data are also in the all-calc.aiida archive file.
• all-calcs-data.aiida is an AiiDA export file containing all calculation performed and reported in paper with their full provenance. This file can be imported into an AiiDA instance (aiida-core >= 1.6.3). Raw data may also be access by simply unzipping the file.
• notebooks contains the notebooks for data analysis and visualisation.
• figures contains the figures in the PNG and the SVG format. The SVG figures are generated using Inkscape.
• visualisation contains the structure files used for making the figure.

Importing data into a new AiiDA Database

The provenance data stored in the all-calc-data.aiida can be imported into a AiiDA database and allow the analysis in the notebooks folder to be reproduced. This file is hosted by Zenodo and not included in this repository becuase of the size. A few dependencies needs to be installed:

• aiida-core>=1.6.3 is the mean package of the AiiDA framework.
• aiida-vasp>2.0.1 contains the interface to VASP.
• ase and pymatgen are needed for the analysis. ase==3.21 and pymatgen==2020.10.20 were used in this project, but other compatible version should work as well.
• additional requires in the requirements.txt.

A few more steps are needed to step up a new AiiDA profile before importing the archive. Please follow the installation instructions on the offical documentation.

The magic "%aiida" can be enabled by a file aiida_magic_register.py in <home_folder>/.ipython/profile_default/startup:

if __name__ == '__main__':

    try:
        import aiida
        del aiida
    except ImportError:
        # AiiDA is not installed in this Python environment
        pass
    else:
        from aiida.tools.ipython.ipython_magics import register_ipython_extension
        register_ipython_extension()

Note that you may want to run ipython once so the profile folers are created. If not, just

Once everything is in place, the following commands will import all data:

verdi archive import -G li-fe-s-o-paper -- all-calc-data.aiida

As each calculation/workflow is identified based on a unique ID (uuid), the analysis code in the notebook can be reused.