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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_cell.convert_Uiso_to_Uij
Name:_cell.convert_Uiso_to_Uij
Definition:
The reciprocal-space matrix for converting the isotropic Uiso
atomic displacement parameter to the anisotropic matrix Uij.
| 1 (cos γ*) (cos β*) |
Uij = Uiso * | (cos γ*) 1 (cos α*) |
| (cos β*) (cos α*) 1 |
Type: Real
Values appear in Matrix context.
Dimension: [3,3]
Units: none
Evaluation method:
With c as cell
_cell.convert_Uiso_to_Uij = [[ 1.,
Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta) ],
[ Cosd(c.reciprocal_angle_gamma), 1.,
Cosd(c.reciprocal_angle_alpha) ], [
Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1. ]]
Category:
cell
