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Large-scale characterization of chemical bonding and topology in the Materials Project database

This repository contains code and data that support the paper “Large-scale characterization of chemical bonding and topology in the Materials Project database”

Code

All code in this repository is released under the MIT license.

Data

  • topo_data.json: Results from the chemical bonding and topology analysis. This data is released under the CC0 license and placed in the public domain.
  • cif/ folder: CIF files for all materials, including explicit description of chemical
  • cif_chemenv/ folder:

The data in the CIF files are directly derived from the Materials Project database. They are placed under the CC-BY (for most files) and CC-BY-ND licenses (for the GnoME structures), see the text of the paper for more details.

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