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Add ADP beta factor data names?

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
  • Subject: Add ADP beta factor data names?
  • From: James H via coreDMG <coredmg@iucr.org>
  • Date: Fri, 17 Feb 2023 15:51:56 +1100
  • Cc: James H <jamesrhester@gmail.com>
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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