Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models

Yang, L.; Juhás, P.; Terban, M.W.; Tucker, M.G.; Billinge, S.J.L.

doi:10.1107/S2053273320002028

Acta Crystallographica Section A
Acta Crystallographica
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Figure 7
R_w values for each of the structures fetched from the databases for the Ba_0.8K_0.2(Zn_0.85Mn_0.15)₂As₂ neutron data using the heuristics of (a) Ba-Zn-As-K-Mn, (b) Ba-Zn-As-*-*, (c) Ba-Zn-As-* and (d) Ba-Zn-As from the MPD (green) and the COD (blue). The best-fit model MPD No. 1 (BaZn₂As₂) in (d) is marked by a red circle.

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ISSN: 2053-2733

Volume 76| Part 3| May 2020| Pages 395-409

https://doi.org/10.1107/S2053273320002028

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