Core dictionary (coreCIF)

Hall, Sydney R.; Allen, Frank H.; Brown, I. David; Toby, Brian H.; Hester, James R.; Vaitkus, Antanas; Rowles, Matthew R.; Bollinger, John C.; Rainer, Daniel N.; McMahon, Brian

doi:10.1107/97809553602060001011

RELATED SITES: IUCr | IUCr Journals

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)

CIF_CORE_HEAD > MODEL > MODEL_SITE

Index

Core dictionary version 3.3.0

_model_site.ADP_matrix_beta

Name:
_model_site.ADP_matrix_beta

Definition:

   
    Matrix of dimensionless anisotropic atomic displacement parameters.

Type: Real

Values appear in Matrix context.

Dimension: [3,3]

Units: none

Evaluation method:

    with m as model_site
    a = atom_site[m.label]
    s = space_group_symop[SymKey(m.symop)]

    _model_site.ADP_matrix_beta =  s.R * a.matrix_beta * s.RT

Category:
model_site

International Tables for Crystallography (2026). Vol. G. Chapter 4.2
https://doi.org/10.1107/97809553602060001011