Perov-5 contains 18928 perovskite materials, which share similar structure, but has different composition. There are 56 elements and all materials have 5 atoms in the unit cell.
Perovskite is a class of materials that share a similar structure and have the general chemical formula ABX3. The ideal perovskites have a cubic structure, where the site A atom sits at a corner position, the site B atom sits at a body centered position and site X atoms sit at face centered positions. Most structures in Perov-5 will signficantly deviate from the ideal cubic structure because the distorted structure has a lower energy.
All 18928 materials in the original database are included. All materials are at local energy minimum after DFT relaxation. A significant portion of the materials are not thermodynamically stable, i.e., they will decompose to nearby phases and cannot be synthesized.
Please consider citing the following two papers:
@article{castelli2012new,
title={New cubic perovskites for one-and two-photon water splitting using the computational materials repository},
author={Castelli, Ivano E and Landis, David D and Thygesen, Kristian S and Dahl, S{\o}ren and Chorkendorff, Ib and Jaramillo, Thomas F and Jacobsen, Karsten W},
journal={Energy \& Environmental Science},
volume={5},
number={10},
pages={9034--9043},
year={2012},
publisher={Royal Society of Chemistry}
}
@article{castelli2012computational,
title={Computational screening of perovskite metal oxides for optimal solar light capture},
author={Castelli, Ivano E and Olsen, Thomas and Datta, Soumendu and Landis, David D and Dahl, S{\o}ren and Thygesen, Kristian S and Jacobsen, Karsten W},
journal={Energy \& Environmental Science},
volume={5},
number={2},
pages={5814--5819},
year={2012},
publisher={Royal Society of Chemistry}
}