Table 1 The rotation angles and Jahn–Teller distortion (Q2, Q3) for the four atomic structures in first-principles calculations. Definition of Jahn-Teller distortion amplitudes Q2 and Q3 is shown in Supplementary Fig. 11.
Struct 1 (t = 0 ps) | Struct 2 | Struct 3 | Struct 4 | |
|---|---|---|---|---|
Rotation angle for two ‘−’ axes | 7.5° | 4.5° | 2.0° | 0 |
Rotation angle for the ‘+’ axis | 6.0° | 3.0° | 2.0° | 0 |
Jahn–Teller (Q2) (Å) | 0.19 | 0.19 | 0.015 | 0 |
Jahn–Teller (Q3) (Å) | 0.13 | 0.13 | 0.047 | 0 |