Double Perovskites Gap Data

Band gap of 1306 double perovskites (a_1-b_1-a_2-b_2-O6) calculated using Gritsenko, van Leeuwen, van Lenthe and Baerends potential (gllbsc) in GPAW. Collected here for prediction of material band gap and comparison to work done by Pilania et al. Lumo supplementary dataset holds data on lowest unoccupied molecular orbital for parovskite constituent atoms.

Available as Monty Encoder encoded JSON and as XLSX. Recommended access method is with the matminer Python package using the datasets module.
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Dataset discussed in:
Pilania, G. et al. Machine learning bandgaps of double perovskites. Sci. Rep. 6, 19375; doi: 10.1038/srep19375 (2016).
Dataset sourced from:https://cmr.fysik.dtu.dk/