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Figure 4
Vacancy. (a) Superstructure with 3 × 3 × 3 unit cells after optimization. Perspective view, approximately along [010]. The vacancy is marked by x. (b) Superstructure with 5 × 5 × 5 unit cells, containing 4464 atoms, after optimization. View direction approximately [010]. (c) Starting structure with a molecule in the centre of the vacancy, before optimization. In (c) the layer with the vacancy is shown in dark colours, the other layers are light grey.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 78| Part 5| October 2022| Pages 763-780
https://doi.org/10.1107/S205252062200779X
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