Materials Informatics Platform with Three-Dimensional Structures - Workflow and Thermoelectric Applications

We present a large dataset of 3D materials. with more than 30,000 entries in the database, which contain the relaxed crystal structures, density of states, and band structures. Calculation of the equations of state and sound velocities is performed for over 12,000 entries. The electrical transport properties for approximately 4,400 entries are also calculated.

本研究构建了一个包含三万余条数据条目的大型三维材料数据集，涵盖弛豫晶体结构、态密度（density of states）与能带结构（band structures）。针对其中一万二千余条数据条目，完成了状态方程与声速的计算。此外，针对约四千四百条数据条目，还完成了电输运性质的计算。