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DOE OSTI · 2452837

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

Von Dreele, Robert B.·Elcoro, Luis
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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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36 MATERIALS SCIENCEmagnetic structure solutionmagnetic subgroup analysissoftware

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Von Dreele, Robert B., Elcoro, Luis. 2024-09-20. Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG. https://doi.org/10.1107/s2052520624008436

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