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 5
R_w values for each of the structures fetched from the databases for the Ti₄O₇ X-ray data using heuristic 2, filtering for all the structures with Ti and O elements from (a) the MPD (green) and (b) the COD (blue). The horizontal dashed line represents the lowest R_w entry found, COD No. 20 (Ti₄O₇, s.g.: $[P\overline{1}]$ ).

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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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