Item _atom_site.B_iso_or_equiv
Description
Isotropic atomic displacement parameter, or equivalent isotropic
atomic displacement parameter, B~eq~, calculated from the
anisotropic displacement parameters.
B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)]
A = the real space cell lengths
a* = the reciprocal space cell lengths
B^ij^ = 8 pi^2^ U^ij^
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
775-776.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Category
atom_site
Mandatory Code
no
Data Type Code
float
Units
8pi2_angstroms_squared
Alias Names
| Alias Name |
Dictionary |
Version |
| _atom_site_B_iso_or_equiv |
cif_core.dic |
2.0.1 |
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