adps_with_symmetry_constraints
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adps_with_symmetry_constraints [2024/01/31 11:17] – external edit 127.0.0.1 | adps_with_symmetry_constraints [2024/02/10 07:58] (current) – external edit 127.0.0.1 | ||
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In all other versions of Topas, use the keyword " | In all other versions of Topas, use the keyword " | ||
- | The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values. | + | The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values. |
The U12, U13, U23 values in the tables are listed as 2*U12, 2*U13, 2*U23, so I think this means that they should be divided by two. But I think this should only be an issue in nos 13-16, where there is a constraint between U22 and U12. | The U12, U13, U23 values in the tables are listed as 2*U12, 2*U13, 2*U23, so I think this means that they should be divided by two. But I think this should only be an issue in nos 13-16, where there is a constraint between U22 and U12. | ||
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+ | Note added by John: | ||
+ | Be careful in space group 227 if you're using the Willis table. | ||
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+ | The Willis table is {{ : | ||
adps_with_symmetry_constraints.1706699855.txt.gz · Last modified: 2024/01/31 11:17 by 127.0.0.1