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. 2019 Oct 24;10:4842. doi: 10.1038/s41467-019-12754-w

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© The Author(s) 2019

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 — Stabilization of the metastable cp/lp coexistence regions with increasing cell size. Pressure (bottom) and free energy (top) equations of state, with indication of the metastable ( $n_{cp}$ , $n_{lp}$ ) phase coexistence regions, in which $n_{cp}$ cp and $n_{lp}$ lp layers coexist, as a function of the volume (middle) for four different cell sizes: a a 2 × 2 × 2 supercell, b a 4 × 2 × 4 supercell, c a 6 × 2 × 6 supercell, and d an 8 × 2 × 8 supercell, all at 300 K. The red lines indicate the fitted thermodynamic model, which is extrapolated in e for a 128 × 2 × 128 cell (208.0 × 1.4 × 171.2 nm³), similar in size to experimental MIL-53(Al)-NH $_{2}$ crystals (see Supplementary Note 2)