fig3

Figure 3. (A) Flow chart of an interface structure prediction method using the CALYPSO method; (B) Stable structures of s-GB, r-GB, and p-GB of rutile TiO₂. The light and dark blue balls represent six- and five-coordinated Ti, respectively. The red, orange, and pink balls represent three-, four-, and five-coordinated O atoms, respectively. Reproduced with permission^[35]. Copyright 2020, Elsevier. CALYPSO: Crystal Structural Analysis by Particle Swarm Optimization.