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

本数据库收录了使用LOBSTER（Lobster）软件计算得到的1520种固态化合物（涵盖绝缘体与半导体）的成键数据。该数据库包含两类JSON文件：轻量型小型JSON文件存储了每种化合物的概要成键信息，文件命名遵循材料项目（Materials Project）数据库中的ID编号规范。本次发布同步提供700种化合物的大型计算数据JSON文件，此类文件以字典结构存储了LOBSTER计算输出的全部核心数据。剩余820种化合物的计算数据JSON文件已收录于以下仓库：《固态材料量子化学成键数据库（第二部分）》，链接为：https://doi.org/10.5281/zenodo.7821728。有关该数据集的具体内容与数据获取方式，请参阅我们的研究手稿。