A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)

This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database. Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary. Rest 820 computational data jsons are provided as part of the following repository: A Quantum-Chemical Bonding Database for Solid-State Materials (Part 2) : https://doi.org/10.5281/zenodo.7821728 More information about what information it contains and how to access the data, please refer our Manuscript