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Crystal structures and their enumeration via quotient graphs
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Georg Thimm
Published/Copyright:
September 25, 2009
Abstract
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.
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Published Online: 2009-9-25
Published in Print: 2004-9-1
© 2004 Oldenbourg Wissenschaftsverlag GmbH
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