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

Journal Article · 20 September 2024 · Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online)

DOI: https://doi.org/10.1107/s2052520624008436 · OSTI ID:2452837

Von Dreele, Robert B.  ^[1]; Elcoro, Luis ^[2]

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1. Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
2. Univ. of the Basque Country (UPV/EHU), San Sebastian (Spain)

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.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
• Grant/Contract Number: AC02-06CH11357
• OSTI ID: 2452837
• Journal Information: Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online), Journal Name: Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online) Journal Issue: 5 Vol. 80; ISSN 2052-5206
• Publisher: International Union of CrystallographyCopyright Statement
• Country of Publication: United States
• Language: English