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adps_with_symmetry_constraints [2018/03/06 02:47]
rowlesmr3
adps_with_symmetry_constraints [2018/03/06 06:09]
rowlesmr3
Line 2: Line 2:
 Description:​ Include symmetry constraints with anisotropic displacement parameters Description:​ Include symmetry constraints with anisotropic displacement parameters
  
-Comment: ​by default topas (at least in v5-7), 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 5it 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].
  
 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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