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a–d) DFT optimized crystal structure, e–h) the calculated electronic band structures, i–l) orbital‐resolved‐pCOHP, m–p) the variation of total energy and crystal structure during 5 ps AIMD simulations at room temperature for selected four HOIDPs (CH3NH3)2AgAlBr6, (CH3NH3)2AgGaBr6, (CH3NH3)2AgInBr6, and (C2NH6)2AgInBr6, respectively.
