Data from: A hybrid organic-inorganic perovskite dataset

Hybrid organic-inorganic perovskites (HOIPs) have been attracting a great
deal of attention due to their versatility of electronic properties and
fabrication methods. We prepare a dataset of 1,346 HOIPs, which features
16 organic cations, 3 group-IV cations and 4 halide anions. Using a
combination of an atomic structure search method and density functional
theory calculations, the optimized structures, the bandgap, the dielectric
constant, and the relative energies of the HOIPs are uniformly prepared
and validated by comparing with relevant experimental and/or theoretical
data. We make the dataset available at Dryad Digital Repository, NoMaD
Repository, and Khazana Repository (http://khazana.uconn.edu/), hoping
that it could be useful for future data-mining efforts that can explore
possible structure-property relationships and phenomenological models.
Progressive extension of the dataset is expected as new organic cations
become appropriate within the HOIP framework, and as additional properties
are calculated for the new compounds found.