Materials informatics platform with three dimensional structures, workflow and thermoelectric applications
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资源简介：
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.
提供机构：
Sheng, Ye; Zhang, Wenqing; Xi, Lili; Yang, Jiong; Huo, Haiyang; Li, Xin; Wang, Yuxiang; Yao, Mingjia创建时间：
2021-07-30
