High-throughput DFT calculations of lead-free CANBIC (Cs2AgxNa1-xBiyIn1-yCl6) perovskites

Computational data have been generated in a grid search pattern with two axes reaching from 0 to 8. The first axis corresponds to a change of the Bi to In ratio on the B3 site while the second axis corresponds to a change of the Ag to Na ratio on the B1 site. Both axes change in a 12.5% step size. Composition 0-0 is Cs2AgBiCl6 and 8-8 is Cs2NaInCl6. Therefore composition 1-0 contains 100% of Ag, 0% of Na, 87.5% of Bi and 12.5% of In and composition 0-1 contains 87.5% of Ag, 12.5% of Na, 100% of Bi and 0% of In. Each composition folder contains a geometry optimization, electronic (bandstructure and DOS), elastic (constants c11-c12 and c44) and optical calculations including all input and output files of the DFT calculations.