NCMAT data files for graphite oxides and fullerite (C60).
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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
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