Any redefined data names should be explicitly included

COMCIFS / magnetic_dic

Development of the magnetic CIF dictionary

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Any redefined data names should be explicitly included #27

Open jamesrhester opened 2 years ago

jamesrhester commented 2 years ago

The method of calculation of F_complex is different for a magnetic structure, therefore an updated definition of _refln.F_complex should be provided in the magnetic CIF dictionary. There may be other data names like this.

jamesrhester commented 2 years ago

This may be solved splitting the structure factor contributions into magnetic/non-magnetic, but in that case the way in which the agreement factor (R factor) is calculated should be changed as the comparison is now between the sum of the two contributions.

brantonc commented 1 year ago

I recall extensive correspondence on this issue within the magCIF working group between 17 Jul 2017 and 02 Aug 2017. The decision at the time was to postpone discussion.