The current file contains data associated with the publication entitled “Computational Screening and Discovery of Silver–Indium Halide Double Salts.”
The subdirectories contain data grouped according to the corresponding figures in the paper.

Figure_1
Contains structural files of AgInI4 in three different formats: .vasp, .xsf, and .cif.

Figure_2
Contains files of the electronic band structure and projected density of states of AgInI₄ based on the Wyckoff position splitting (WPS) model.

Figure_3
a) Contains files of the theoretically predicted absorption spectra of AgBiI4 and AgInI4 based on the WPS model.
b) Contains data for the predicted spectroscopic limited maximum efficiency (SLME) of AgInI4 and AgBiI4 under standard AM-1.5G solar conditions and standard LED-B4 indoor lighting conditions, based on the WPS model.
c) Contains data for J–V curves under LED lighting conditions at two different absorber thicknesses for AgBiI4 and AgInI4.

Figure_4
Contains all unique predicted polymorphs and corresponding information about their electronic structures calculated using the PBEsol, PBEsol+SOC, and PBE0 functionals.

Figure_5
Contains files of the electronic band structure and projected density of states of the most stable tetrahedrally coordinated polymorph (polymorph-2) and the most stable octahedrally coordinated polymorph (polymorph-6).

S4
Contains the irradiance spectra of standard solar and LED lighting environments.

S5
Contains data for J–V curves under solar illumination for two different absorber thicknesses of AgBiI4 and AgInI4.