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undesired bonds when using --replication for frameworks with molecules #58

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jianmingm opened this issue Dec 14, 2022 · 0 comments
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@jianmingm
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Hi, I am experiencing a weird situation that when I am using --replication to generate a supercell of a framework (with molecules in the structure), the framework is also treated as a molecule during replication. Thus, the final structure consisted of long bonds between clusters that were initially extending out of the unit cells. How can I solve this problem? The snapshot of the final structure is attached.

Thanks!!

Screen Shot 2022-12-14 at 10 36 37

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