GROUP THEORY SYMBOL

GTImportCIF

GTImportCIF[filename]
opens .cif file and imports relevant data to generate structure data for GTInstallStructure.

DetailsDetails

  • GTImportCIF opens the filename and extracts the name of the crystal structure, the space group, lattice contants and basis vectors. It also generates the lattice vectors from the imported lattice angles and lattice parameters.
  • .cif files don't contain information about Pearson Symbol and Strukturbericht data, so these cells are blanked.
  • Imported structures can be installed using GTInstallStructure.
  • Installed structures can be saved using GTSaveStructures or exported using GTExportXSF.
  • GOFractionalFalseSpecifies if fractional coordinates should be used
    GOCorrectLabelsTrueSpecifies if atomic labels should be corrected or labelled according to cif-file
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 4.2

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First, load the package:

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Show already installed crystal data.

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If structres are installed in scgrp you can remove those structures.

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Crystal structure not found? Import it.

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List all installed crystal structures.

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