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do not classify the formate in WIHSUD as bound solvent. #143

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kjappelbaum opened this issue Nov 1, 2022 · 2 comments
Open

do not classify the formate in WIHSUD as bound solvent. #143

kjappelbaum opened this issue Nov 1, 2022 · 2 comments

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@kjappelbaum
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kjappelbaum commented Nov 1, 2022 •
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We do not find it, because pymatgen does not think that the solvent is bound to two different images of the metal
@kjappelbaum
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It must be due to a bug in pymatgen. Two different nodes with same distance to one metal node.

Screenshot 2022-11-01 at 16 18 54

@kjappelbaum
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The image gets messed up in some place.

Screenshot 2022-11-01 at 16 20 57

@kjappelbaum kjappelbaum changed the title do not classify the format in WIHSUD as bound solvent. do not classify the formate in WIHSUD as bound solvent. Dec 20, 2022
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@kjappelbaum