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Calculated properties of MgZrN2. (A) Fraction of octet-rule-violating motifs as a function of effective temperature. (B) Optical absorption spectra and bandgap for the rocksalt-derived ground-state structure, and absorption of moderately (moderate-dis) and strongly (strong-dis) disordered structures. (C) IPR data show that carrier localization and bandgap change negligibly with disorder.
