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Tutorial for Symmetry tool

Tutorial for Symmetry tool. Problem: Find the conventional description of this valid but jumbled description. Start from e.g. the pyrite supercell [211/121/112] developed in Supercell tutorial and shift its origin by 1/7, 2/9, 3/11.

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Tutorial for Symmetry tool

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  1. Tutorial for Symmetry tool

  2. Problem: Find the conventional description of this valid but jumbled description Start from e.g. the pyrite supercell [211/121/112] developed in Supercell tutorial and shift its origin by 1/7, 2/9, 3/11. This is a frequent but by no means trivial problem. For its solution see: Le Page, Klug and Tse (1996). J. Appl. Cryst. 29, 503-508.

  3. (1) Select (2) Depress

  4. The Symmetry tool automates Le Page, Klug and Tse (1996) (1) Accept the new description (2) Depress It has extracted the conventional description of pyrite

  5. This is indeed a conventional description of pyrite

  6. Now, change the cell shape of pyrite to: 5.3, 5.4, 5.5, 90, 90, 90 For this, we have to use a P1 description generated by the Supercells tool

  7. Conventional description is now in space group Pbca (2) Depress (1) Select Distance tolerance adjustable for the data (model or experimental) Pbca

  8. This sounds like pyrite

  9. It plots like pyrite

  10. Now, change the nature of Fe10 to Ni Type Ni in place of Fe

  11. Symmetry becomes P-1 because all glide planes have disappeared

  12. This tool is central to the smooth operation of the Toolkit Proper submission of quantum jobs requires constrainment of atom coordinates This constrainment is based on Wyckoff site symmetry And therefore on the knowledge of the space-group symmetry The Toolkit interrogates this tool in the background at quantum-job submission time, especially for elastic-tensor calculation where the cell shape is changed according to imposed strain. Without it, the smooth Toolkit operation would not be possible.

  13. End of Symmetry tool tutorial

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