GroupTheory`Wyckoff`
GroupTheory`Wyckoff`
GTInstallWyckoff
GTInstallWyckoff[Wyckoff positions]
adds a new set of Wyckoff positions to the global variable wyckoff.
Details and Options
- Before adding a new set of Wyckoff positions for a space group to the global variable wyckoff, GTInstallWyckoff checks, if this set was already installed.
- After installation the number of installed space groups is printed.
- Installed space groups and Wyckoff positions can be saved using GTSaveWyckoff to a database.
- The command is not explained in:
- See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter B.3
- Information about the Wyckoff positions of a space can be found in:
- International Tables for Crystallography
- For the new structure a list has to be constructed:
- {space group number, setting, origin, list of Wyckoff positions}
- For a special Wyckoff position:
- {multiplicity, Wyckoff letter, symmetry, list of positions}
- Currently available space groups and Wyckoff positions are saved within the global variable wyckoff and can be listed by GTAllWyckoff.
- Space groups and Wyckoff positions from external files can be loaded by GTLoadWyckoff.
