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Co-authored-by: Antanas Vaitkus <[email protected]>
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ml-evs and vaitkus authored Jan 3, 2024
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Expand Up @@ -2797,8 +2797,8 @@ space\_group\_symmetry\_operations\_xyz
- If the symmetry operation list is present, it MUST be compatible with other space group specifications (e.g. the ITC space group number, the Hall symbol, the Hermann-Mauguin symbol) if these are present.

- **Examples**:
- Space group operations for the space group with ITC number 3 (H-M symbol: `P 2`, extended H-M symbol: `P 1 2 1`, Hall symbol `P 2y`): :val:`["x,y,z", "-x,y,-z"]`
- Space group operations for the space group with ITC number 5 (H-M symbol `C 2`, extended H-M symbol: `C 1 2 1`, Hall symbol `C 2y`): :val:`["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"]`
- Space group operations for the space group with ITC number 3 (H-M symbol `P 2`, extended H-M symbol `P 1 2 1`, Hall symbol `P 2y`): :val:`["x,y,z", "-x,y,-z"]`
- Space group operations for the space group with ITC number 5 (H-M symbol `C 2`, extended H-M symbol `C 1 2 1`, Hall symbol `C 2y`): :val:`["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"]`

- **Notes:** The list of space group symmetry operations applies to the whole periodic array of atoms and together with the lattice translations given in the :property:`lattice\_vectors` property provides the necessary information to reconstruct all atom site positions of the periodic material.
Thus, the symmetry operations described in this property are only applicable to material models with at least one periodic dimension.
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