[Cod-bugs] Cif files with incorrect set of group operators

[Saulius Gražulis]

Dear Steef,

many great thanks for your updated CIFs! I'm sorry that I did not yet 
answer your previous e-mail, which I will do in a while; for now I want 
to discuss the final amendments to the CIFs so that we commit you 
corrections to the COD.

On 2023-02-22 10:07, Steef Boerrigter wrote:
> An iron-clad test to see if the operators are self-consistent is to
> apply each operator to each other operator which in each case should
> produce an existing operator.
> I ran this test on all the database entries and it failed in (only!) 15 cases.
> In most cases there are missing operators, which means that software
> that relies on the operators directly will have missing atoms in the
> unit cell.
> In other cases,it is clear that the authors attempted to manually edit
> the spacegroup symmetry operators, but made some mistake in doing so.
>
> I manually went through each case and fixed the issue in a way that
> requires the least amount of edits to make clear exactly where the
> mistake was made -- as opposed to just completely replacing the entire
> operator block.
>
> I have added a diff file of (today's) database entry with the fixed
> version of the cif. The diff file includes my analysis of what went
> wrong with the operators.
> I am also including the fixed cif files.

Thanks a lot for the fixes! They are extremely valuable! The corrections 
are just fine and can be committed to the COD.

Would your wish/agree to sign these corrections by your name? The COD 
data curation practice is to describe what changes were done to the 
entry in the entry itself, and to attribute the authorship of the 
changes to the person who suggested or made them. I attach one of the 
files sent by you with the final comments before the commit. Your name 
is mentioned at the '_cod_changelog_entry', id 2. If you agree with 
mentioning your name, I will prepare the remaining file in the same way 
and commit them to the COD.

You may (as per copyright law :) ) stay anonymous, but I think it is 
very fair to give you credit for these fixes. I envisage the future 
where data curation will count as scientific output in our universities 
;) If you would like to include your ORCID, we can do that as well 
(we'll have to prepare a new data name for that, but this should be quick).

Please let me know how you feel about the changes. Meanwhile I'll 
annotate the remaining files, and at that point we are one 'Enter' press 
way from getting them into the COD :).

Regards,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366

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