A New Algorithm for Space-Group Determination

An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which deter...

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Veröffentlicht in:	Journal of applied crystallography 1998-12, Vol.31 (6), p.922-928
Hauptverfasser:	Hannemann, A., Hundt, R., Schön, J. C., Jansen, M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Physics Single-crystal and powder diffraction Structure of solids and liquids crystallography X-ray diffraction and scattering
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Beschreibung
Zusammenfassung:	An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which determines the space group and the transformation to the standard setting of a given crystal structure, where no restrictions are placed on the original description of the structure.
ISSN:	1600-5767 0021-8898 1600-5767
DOI:	10.1107/S0021889898008735