GroupTheory`
GroupTheory`

GTGetStructure

GTGetStructure[information]

gives an installed crystal structure from a certain information (e.g. Pearson symbol, Strukturbericht designation, name, index).

Details and Options

  • Currently available structures are saved within the global variable spcgrp and can be listed by GTAllStructures.
  • Structures from external files can be loaded using GTLoadStructures.
  • The description of a crystal structure contains the following information: prototype, Pearson symbol, Strukturbericht designation, space group, number, other elements with structure, reference, primitive vectors and basis vectors.
  • By specifying one of those information a certain structure can be selected. Multiple output is possible.
  • The following option can be given:
  • GOVerbose TrueControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter

Examples

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Basic Examples  (4)

First, load the package:

Then install a crystal structure:

Now a structure can be selected, by means of the structure type.

Also the space group symbol can beused to select a structure.

The index of the structure in the database can also be used as valid input.

If no relevant structure is found, the calculation will be aborted.

Options  (1)

GOVerbose  (1)

  • GOVerbose
    • True prints detailed infomations about selected structures.