Input information for AMPLIMODES: high-symmetry phase information (virtual prototype structure), low-symmetry structure information and transformation matrix. Amm2 (ITA No.38, standard setting), and P m \overline{3} m (ITA No.221). Structures are given in the Server format, ready to be used.
| High-symmetry structure | Low-symmetry structure | |
|---|---|---|
| 221( Pm \overline{3} m) | 038 (Amm2) | |
| 3.95513 .95513 .955190 .0090 .0090 .00 | 3.94405 .64235 .676790 .0090 .0090 .00 | |
| 3 | 4 | |
| \mathrm{Na} / \mathrm{Ka} 11 a \quad 0 \quad 0 \quad 0 | \mathrm{Na} / \mathrm{K} \quad 1 \quad 2 \mathrm{a} \quad 0 \quad 0 \quad 0.0447 | |
| \begin{array}{llllll}\mathrm{Nb} & 1 & 1 b & 1 / 2 & 1 / 2 & 1 / 2\end{array} | \begin{array}{llllll}\mathrm{Nb} & 1 & 2 \mathrm{~b} & 1 / 2 & 0 & 0.5248\end{array} | |
| \begin{array}{llllll}\mathrm{O} & 1 & 3 c & 1 / 2 & 0 & 1 / 2\end{array} | \begin{array}{llllll}\mathrm{O} & 1 & 2 \mathrm{a} & 0 & 0 & 0.4730\end{array} | |
| O \quad 2 \quad 4 \mathrm{e} \quad 1 / 2 \quad 0.7534 \quad 0.2287 | ||
| Transformation matrix | ||
| \left(\begin{array}{ccc\ | c}0 & 1 & 1 & 0 \\ 0 & -1 & 1 & 0 \\ 1 & 0 & 0 & 0\end{array}\right) |