Add ADP beta factor data names?

James H jamesrhester at gmail.com
Fri Feb 17 04:51:56 GMT 2023


Dear Core DMG,

A request (and suggested update) has been received to add beta_ij
equivalents of U_ij data names to core CIF. I am under the impression that
at some point before my time a decision was made that beta_ij was not
welcome. Despite this, the ICSD (at least) provides CIFs that include these
data names. This might be taken as a desire in the community for these data
names to be defined. I therefore seek the core DMGs' opinions on whether or
not we should belatedly define _atom_site_aniso.beta_ij data names.

The discussion so far on Github is available at
https://github.com/COMCIFS/cif_core/issues/354, and a proposed update to
the dictionary can be read at
https://github.com/COMCIFS/cif_core/pull/356/files. If you approve in
principle of the change, you are welcome to study the changed text and
confirm that the equations for beta_ij are correct (these are visible in
file templ_attr.cif).

You may respond either by answering this email, or by participating in the
discussion at the above links.

best wishes,
James.
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F +61 (02) 9717 3145
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