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adps_with_symmetry_constraints [topas wiki]

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adps_with_symmetry_constraints

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adps_with_symmetry_constraints [2024/01/22 13:36] – external edit 127.0.0.1adps_with_symmetry_constraints [2024/01/31 11:16] johnsoevans
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 In all other versions of Topas, use the keyword "adps" to get Topas to insert the correct, symmetry-constrained values. In all other versions of Topas, use the keyword "adps" to get Topas to insert the correct, symmetry-constrained 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 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. [Note this table may have an error in space group 227 for Wyckoff site f, check against international tables]
  
  
adps_with_symmetry_constraints.txt · Last modified: 2024/02/10 07:58 by 127.0.0.1