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. 2021 May 11;12:2629. doi: 10.1038/s41467-021-22934-2

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© The Author(s) 2021

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. 4 — a Calculated minimum-energy path for the rotation of FA moiety between two stable symmetrically equivalent configurations. The results are shown for FAPbBr₃ (maroon circle), FAPbBr_1.5I_1.5 (green diamond), and FAPbI₃ (purple square). b Change in volume of the 2 × 2 × 2 supercell (used for our DFT calculation) as a function of Br fraction. c, d show the relaxed structures of FAPbBr₃ and FAPbI₃, respectively. The numbers indicate the framework cage size.