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。

IF 1.3 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Robert B Von Dreele, Luis Elcoro
{"title":"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。","authors":"Robert B Von Dreele, Luis Elcoro","doi":"10.1107/S2052520624008436","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457102/pdf/","citationCount":"0","resultStr":"{\"title\":\"Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG.\",\"authors\":\"Robert B Von Dreele, Luis Elcoro\",\"doi\":\"10.1107/S2052520624008436\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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.</p>\",\"PeriodicalId\":7320,\"journal\":{\"name\":\"Acta crystallographica Section B, Structural science, crystal engineering and materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457102/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta crystallographica Section B, Structural science, crystal engineering and materials\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S2052520624008436\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/9/20 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica Section B, Structural science, crystal engineering and materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2052520624008436","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/9/20 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

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

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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Acta crystallographica Section B, Structural science, crystal engineering and materials
Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
3.60
自引率
5.30%
发文量
0
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信