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Figure 2
(a) Lowest-energy part of the PBE-MBD* crystal energy landscape of MLX with possible structure candidates for MLX-II marked with orange/blue/green circles; the black circle marks the most thermodynamically stable MLX-I (CCDC refcode SEDZOQ). (b) Comparison of the experimental PXRD pattern of MLX-II with the simulated ones of three structural candidates obtained from CSP calculations [PXRD pattern colours correspond to those of the circles marking the structures in (a)].

IUCrJ
Volume 12| Part 1| January 2025| Pages 109-122
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011898