Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG.

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-20 DOI:10.1107/S2052520624008436

Robert B Von Dreele, Luis Elcoro

引用次数: 0

Abstract

The embedded call to a special version of the web-based Bilbao Crystallographic Server tool k-SUBGROUPSMAG from within GSAS-II to form a list of all possible commensurate magnetic subgroups of a parent magnetic grey group is described. It facilitates the selection and refinement of the best commensurate magnetic structure model by having all the analysis tools including Rietveld refinement in one place as part of GSAS-II. It also provides the chosen magnetic space group as one of the 1421 possible standard Belov-Neronova-Smirnova forms or equivalent non-standard versions.

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利用毕尔巴鄂晶体学服务器工具 k-SUBGROUPSMAG 确定 GSAS-II 中的磁结构。

描述了在 GSAS-II 中对基于网络的毕尔巴鄂晶体学服务器工具 k-SUBGROUPSMAG 的特殊版本的嵌入式调用，以形成母磁性灰组的所有可能的相称磁性子组列表。作为 GSAS-II 的一部分，它将包括里特维尔德细化在内的所有分析工具集中在一个地方，从而方便了最佳同位磁结构模型的选择和细化。它还提供了 1421 种可能的标准贝洛夫-涅罗诺娃-斯米尔诺娃形式或等效非标准版本中的一种所选磁性空间群。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.