GROUP THEORY SYMBOL

GTExportXSF

GTExportXSF[filename,data]
exports structure data to .xsf format for visualisation with e.g. XCrySDen.

DetailsDetails

  • GTExportXSF exports structure data according to the .xsf format. Due to the simplicity of the .xsf format only the lattice vectors and the atom positions are exported.
  • The module tries to convert the atom labels to element labels, which may leed to error messages on failure.
  • Structures can be gatherd by GTGetStructure or GTImportCIF.
  • Installed structures can be shown using GTAllStructures.
  • The following option can be used:
  • GOVerboseTrueControls the ouptput of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First, load the package:

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Clear internal variable spcgrp.

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Show already installed crystal data.

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Crystal structure not found? Import it or gather already implemented structures via GTGetStructure.

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Change the exported directory and export the data.

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Options  (1)Options  (1)

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