Computational dataset for: How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature

DFT inputs and outputs used for the paper "How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature" (https://arxiv.org/abs/2602.11572). scf.zip: the main self-consistent force calculation COHP.zip: COHP analysis with LOBSTER code bandstruct1.zip, bandstruct2.zip, and bandstruct3.zip: Bandstructure calculations