SUBGROUPS : a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures.

Autor: Tasci ES; Physics Engineering Department, Hacettepe University, Ankara, Türkiye., Elcoro L; Departamento de Física, Facultad de Ciencia y Tecnología Universidad del Pais Vasco UPV/EHU Apartado 644 Bilbao Spain., Perez-Mato JM; Facultad de Ciencia y Tecnología Universidad del Pais Vasco UPV/EHU Apartado 644 Bilbao Spain., de la Flor G; Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe, Germany., Aroyo MI; Departamento de Física, Facultad de Ciencia y Tecnología Universidad del Pais Vasco UPV/EHU Apartado 644 Bilbao Spain.
Jazyk: angličtina
Zdroj: Journal of applied crystallography [J Appl Crystallogr] 2024 Oct 01; Vol. 57 (Pt 5), pp. 1650-1666. Date of Electronic Publication: 2024 Oct 01 (Print Publication: 2024).
DOI: 10.1107/S1600576724008070
Abstrakt: SUBGROUPS is a free online program at the Bilbao Crystallographic Server (https://www.cryst.ehu.es/). It permits the exploration of all possible symmetries resulting from the distortion of a higher-symmetry parent structure, provided that the relation between the lattices of the distorted and parent structures is known. The program calculates all the subgroups of the parent space group which comply with this relation. The required minimal input is the space-group information of the parent structure and the relation of the unit cell of the distorted or pseudo-symmetric structure with that of the parent structure. Alternatively, the wavevector(s) observed in the diffraction data characterizing the distortion can be introduced. Additional conditions can be added, including filters related to space-group representations. The program provides very detailed information on all the subgroups, including group-subgroup hierarchy graphs. If a Crystallographic Information Framework (CIF) file of the parent high-symmetry structure is uploaded, the program generates CIF files of the parent structure described under each of the chosen lower symmetries. These CIF files may then be used as starting points for the refinement of the distorted structure under these possible symmetries. They can also be used for density functional theory calculations or for any other type of analysis. The power and efficiency of the program are illustrated with a few examples.
(© Emre S. Tasci et al. 2024.)
Databáze: MEDLINE
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