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.本数据库包含通过Lobster软件（Lobster）计算得到的1520种固态化合物的键合数据，涵盖绝缘体与半导体两类。文件命名遵循材料项目（Materials Project）数据库中的ID编号规则。 本次提供的是剩余820种化合物的大尺寸计算数据JSON文件。该文件以字典形式存储了所有关键的Lobster计算输出文件数据。 本数据集作为论文《A Quantum-Chemical Bonding Database for Solid-State Materials》的组成部分发表。有关数据生成、验证及元数据描述的详细信息，可参阅该发表论文。 此外，用于数据编纂（含元数据描述）、基准测试与数据复用的所有脚本与工具，均已在开源仓库中完成文档记录。这可使研究者完整复现本文中呈现的数据与结果。可通过以下任一链接获取这些脚本： Zenodo：https://doi.org/10.5281/zenodo.8172527 Github：https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/ (v1.0.6) 本数据集也即将通过材料项目平台对外发布。