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Space group operations for modulated structures and quasicrystals #476

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

Space group operations for modulated structures and quasicrystals #476

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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After the PR for the space group operations is (hopefully) merged, we need to continue and specify 4D and higher dimension symmetry operations for incommensurately modulated structures and quasicrystals.

The approach would be similar to 3D space group operations, using the x1-xn notation (similar to Jones' faithful notation for 3D space groups), e.g.:

+x1,+x2,+x3,+x4
+x1,+x2,+x3,+x4,+x5,+x6
+x1,+x2,-1/2-x3,-1/2+x4
+x1,-1/2+x2,-x3,-x4
+x1,-x2,-x3,+x4,-x5,-x6
+x1,-x2,-x3,-1/2+x4

Modulations vectors and superspacegroup symbols need to be specified as well. The IUCr dictionaries on this topic should be consulted and followed as closely as possible.

@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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