Castelli Perovskites Data

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>