ncrystal-plugin-GraphiticData

Generation of ncmat files

Graphite oxides and fullerite

The NCMAT files of graphite oxides and fullerite (C60) are generated by Shuqi Xu on behalf of the Work Package 2 of the HighNESS project using the NCrystal tool NCMATComposer.

The cif file and the phonon density of states (PDOS) are provided by Marco Bernasconi and Debdipto Acharya from Università di Milano-Bicocca.

Graphite intercalation compounds

The NCMAT files of graphite oxides and fullerite (C60) are generated by Douglas D. DiJulio on behalf of the Work Package 2 of the HighNESS project using the NCrystal tool NCMATComposer.

The CIF files are from Material Project and the Debye model is used for PDOS.

How to install:

This is as simple as:

pip install ncrystal-plugin-GraphiticData

How to use

An jupyter notebook example is provided: https://github.com/highness-eu/ncmat-graphitic/blob/HEAD/plot_example_graphitic.ipynb

Project links

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Data verified by PyPI on Mar 7, 2025
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License

Apache Software License (Apache License)

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