Core dictionary (coreCIF) version 2.3.1

_atom_site_B_equiv_geom_mean

Name:
'_atom_site_B_equiv_geom_mean'

Definition:

   Equivalent isotropic atomic displacement parameter, B(equiv),
   in angstroms squared, calculated as the geometric mean of
   the anisotropic atomic displacement parameters.

   B(equiv) = (B~i~ B~j~ B~k~)^1/3^

   B~n~  = the principal components of the orthogonalized B^ij^

   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_label


The permitted range is 0.0 -> infinity

Related items : _atom_site_B_iso_or_equiv

(alternate)
_atom_site_U_equiv_geom_mean

(conversion)

Type: numb

Category: atom_site








































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