A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)

This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. 

Here, we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output file data stored as a dictionary.

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.

Additionally, all the scripts and tools used for curating (including metadata description), benchmarking, and reusing our data are documented in the openly accessible repository. This enables one to reproduce the data and results presented in our work fully. These scripts can be accessed from either of the following links:

Zenodo: https://doi.org/10.5281/zenodo.8172527

Github: https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/ (v1.0.6)

The dataset will also be available through The Materials Project soon.