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. 2020 Jan 3;11:86. doi: 10.1038/s41467-019-13749-3

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — Comparison between experimental and simulated XRD patterns for a Al₂O₃, b Li₂O, c SrO, and d SrAl₂O₄. Green and brown lines stand for experimental and simulated XRD patterns, respectively. e A flow chart for the overall dataset preparation. f The brief scheme of constituent compound selection for the binary and ternary combinatorics. g A schematic for detailed mixture preparation procedures. There are two independent mixture composition determination protocols: fixed (evenly distributed) composition selection (upright) and random selection (downright). Each of these protocols leads to a total of ₃₈C₃ × 21 + ₃₈C₂ × 9 + ₃₈C₁ (183,521) different mixtures (Dataset_180k_rand). To produce 800,942 mixtures (Dataset_800k_org and Dataset_800k_rand), stochastic repetitive choices are allowed for mixtures consisting of constituents with multiple variants (duplicates).