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(A) Optimized 3 × 3 × 3 supercell of Li3OCl with one intrinsic Li+ defect and one Li substituted by one Ba. The two Li vacancies are indicated by blue open circles. Li is in blue, O is in red, Cl is in green, and Ba is in purple. (B) MSDs of various atoms calculated from the AIMD simulation (SI Methods) at 1,900 K.
