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adps_with_symmetry_constraints [2018/03/06 06:09]
rowlesmr3
adps_with_symmetry_constraints [2018/03/06 06:51] (current)
rowlesmr3
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 Comment: In a particular version of Topas 5, it doesn'​t constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2]. Comment: In a particular version of Topas 5, it doesn'​t constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2].
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 +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.

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