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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

IMPACT FACTOR 2018: 1.090
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Volume 219, Issue 9


Crystal structures and their enumeration via quotient graphs

Georg Thimm
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.219.9.528.44036


Nets – and the quotient-graphs representing nets – are shown to be a powerful tool for the enumeration and analysis of crystal structures. Old and new invariants characterising nets are discussed on the base of a large set of nets. An earlier presented algorithm for the enumeration of crystal structures is revised and extended in order to permit a more directed search for structures possessing certain properties. Particular attention is given to the exclusion of nets, which, by the nature of their connectivity, can not correspond to a crystal structure.

About the article

Published Online: 2009-09-25

Published in Print: 2004-09-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 219, Issue 9, Pages 528–536, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.219.9.528.44036.

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Zeitschrift für Kristallographie - Crystalline Materials, 2006, Volume 221, Number 12

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