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http://dx.doi.org/10.18419/opus-14699
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DC Element | Wert | Sprache |
---|---|---|
dc.contributor.author | Link, Lukas | - |
dc.contributor.author | Niewa, Rainer | - |
dc.date.accessioned | 2024-07-24T11:54:40Z | - |
dc.date.available | 2024-07-24T11:54:40Z | - |
dc.date.issued | 2023 | de |
dc.identifier.issn | 1600-5767 | - |
dc.identifier.issn | 0021-8898 | - |
dc.identifier.other | 1896851940 | - |
dc.identifier.uri | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-147188 | de |
dc.identifier.uri | http://elib.uni-stuttgart.de/handle/11682/14718 | - |
dc.identifier.uri | http://dx.doi.org/10.18419/opus-14699 | - |
dc.description.abstract | Polynator is a Python program capable of identifying coordination polyhedra, molecules and other shapes in crystal structures and evaluating their distortions. Distortions are quantified by fitting the vertices of a model to a selected set of atoms. In contrast to earlier programs, models can be deformable, which allows them to represent a point group or a range of shapes such as the set of all trigonal prisms, rather than a specific, rigid shape such as the equilateral trigonal prism. The program comes with a graphical user interface and is freely available. This paper discusses its working principle and illustrates a number of applications. | en |
dc.language.iso | en | de |
dc.relation.uri | doi:10.1107/S1600576723008476 | de |
dc.rights | info:eu-repo/semantics/openAccess | de |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | de |
dc.subject.ddc | 540 | de |
dc.title | Polynator : a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures | en |
dc.type | article | de |
dc.date.updated | 2024-04-25T13:23:54Z | - |
ubs.fakultaet | Chemie | de |
ubs.institut | Institut für Anorganische Chemie | de |
ubs.publikation.seiten | 1855-1864 | de |
ubs.publikation.source | Journal of applied crystallography 56 (2023), S. 1855-1864 | de |
ubs.publikation.typ | Zeitschriftenartikel | de |
Enthalten in den Sammlungen: | 03 Fakultät Chemie |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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JCR2_JCR2JL5072.pdf | 1,49 MB | Adobe PDF | Öffnen/Anzeigen |
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