Castelli Perovskites Data
收藏DataCite Commons2025-06-01 更新2024-07-27 收录
下载链接：
https://figshare.com/articles/Castelli_Perovskites_Data/7215323/1
下载链接
链接失效反馈官方服务：
资源简介：
18,928 perovskites generated with ABX combinatorics, calculating gbllsc band gap and pbe structure, and also reporting absolute band edge positions and heat of formation. Available as Monty Encoder encoded JSON and CSV files. The recommended access method is through the matminer Python package using the datasets module.<br><br>Note on citations: If you found this dataset useful and would like to cite it in your work, please be sure to cite its original sources below rather than or in addition to this page.<br>Dataset is described in the following:<br>Ivano E. Castelli, David D. Landis, Kristian S. Thygesen, Søren Dahl, Ib Chorkendorff, Thomas F. Jaramillo and Karsten W. Jacobsen (2012) New cubic perovskites for one- and two-photon water splitting using the computational materials repository.<strong><i> </i></strong><i><strong>Energy Environ. Sci.</strong></i>, 2012,<strong>5</strong>, 9034-9043 https://doi.org/10.1039/C2EE22341D<br>
提供机构：
figshare
创建时间：
2018-10-17
