Quantum-Chemical Bonding Database (Unprocessed data : Part 1)

This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication.
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
Refer to README.md file instructions to reproduce the data.
This repository contains only part of the data due to size limitations. The rest of data can be found here:

Part 2
Part 3
Part 4
Part 5
Part 6
Part 7
Part 8