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Figure 5
Attempt to calculate a structure with one interstitial molecule. This figure and all following figures show the structures after optimization. The additional molecule leads to a complete distortion of the whole structure in its vicinity.

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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