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Non-crystallographic symmetry operations #477

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sauliusg opened this issue Jun 22, 2023 · 0 comments
Open

Non-crystallographic symmetry operations #477

sauliusg opened this issue Jun 22, 2023 · 0 comments
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topic/property-standardization The specification of the precise data representation of properties and entries

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@sauliusg
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sauliusg commented Jun 22, 2023 •
edited by ml-evs
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The space group symmetry operation descriptions (#464) apply to the whole crystal and not to a single molecule or atom cluster. For this reason they can only contain crystallographic symmetry elements and are not applicable to non-periodic structure models.

A separate property, specifying arbitrary orthogonal transformation matrices (4x4 Seitz matrices) should be standardized to describe both non-crystallographic symmetry and non-periodic molecule symmetry.
@ml-evs ml-evs mentioned this issue Apr 4, 2024
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@merkys merkys added the topic/property-standardization The specification of the precise data representation of properties and entries label Jun 13, 2024
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