Crystallographic Information Framework

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Core dictionary (coreCIF) version 2.4.5


'_atom_site_aniso_B_11' '_atom_site_aniso_B_12' '_atom_site_aniso_B_13' '_atom_site_aniso_B_22' '_atom_site_aniso_B_23' '_atom_site_aniso_B_33'


   These are the standard anisotropic atomic displacement
   components in angstroms squared which appear in the 
   structure-factor term

   T = exp{-(1/4) sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

   h = the Miller indices
   a* = the reciprocal-space cell lengths

   The unique elements of the real symmetric matrix are
   entered by row.

   The IUCr Commission on Nomenclature recommends against the use
   of B for reporting atomic displacement parameters. U, being
   directly proportional to B, is preferred.

Appears in list containing _atom_site_aniso_label

Related item: _atom_site_aniso_U_ (conversion)

Type: numb

Category: atom_site