[Cod-bugs] COD database

[Saulius Gražulis]

Dear Hasmik,

On 2024-02-18 23:27, Hasmik Kirakosyan wrote:
> I am a senior researcher at the Institute of Chemical Physics after A. 
> B. Nalbandyan NAS RA
> I am studying the preparation of various inorganic materials by 
> combustion synthesis. The data on the phase composition collected by a 
> MiniFlex 600 Rigaku Smart Lab SE diffractometer (Rigaku Corporation, 
> Tokyo, Japan) with a D/teX Ultra 250 1D detector and with a Cu-Kα 
> radiation (λ=0.154 nm) at 40 kV and 15 mA, then processed via the COD 
> database.
> Can you tell if the COD database is updated automatically or not? And 
> can this program be updated from time to time?

I am not quite sure what your question is.

The COD is an open crystal structure database [1,2]; it hosts crystal 
structures solved by diffraction methods in CIF [3] format. As such, the 
COD can not "process" a file; it just provides data about crystal 
structures.

Different vendors, Rigaku among them, compile the COD into their own 
databases that are used for search-match material identification, and 
possibly other uses (e.g. initial approximations for the Rietveld 
refinement), and ship those derived databases along with their hardware 
and software. If you are using Rigaku software to process your data or 
to identify materials, chances are that you are using COD data in the 
Rigaku database [4] in their software packages.

We, the COD developers, although we collaborate with diffractometer 
vendors on data management and sometimes even host their derived 
databases, do not compile data for any companies' software and do not 
influence updates. The companies themselves decide when and how to 
update their search-match databases from the new COD revisions.

As I see now, Rigaku has quite an old release, from 2020. If you have 
still older release, you can download the 2020 database from the COD 
site [4], but please check if it is compatible with your software. If 
you already have the 2020 release and you can not find the material you 
need there, I suggest writing an e-mail to Rigaku directly and ask them 
if they can ship you an updated version. They can and may download the 
data from the COD at any time, our license is CC0 :).

Hope this helps,
Saulius

Refs.:

[1] Gražulis, S.; Chateigner, D.; Downs, R. T.; Yokochi, A. F. T.; 
Quirós, M.; Lutterotti, L.; Manakova, E.; Butkus, J.; Moeck, P. & Le 
Bail, A. (2009) Crystallography Open Database -- an open-access 
collection of crystal structures. Journal of Applied Crystallography 42, 
726-729. DOI: https://doi.org/10.1107/S0021889809016690.

[2] Gražulis, S.; Daškevič, A.; Merkys, A.; Chateigner, D.; Lutterotti, 
L.; Quirós, M.; Serebryanaya, N. R.; Moeck, P.; Downs, R. T. & Le Bail, 
A. (2012) Crystallography Open Database (COD): an open-access collection 
of crystal structures and platform for world-wide collaboration. Nucleic 
Acids Research 40, D420-D427. DOI: https://doi.org/10.1093/nar/gkr900.

[3] Hall, S. R.; Allen, F. H. & Brown, I. D. (1991) The crystallographic 
information file (CIF): a new standard archive file for crystallography. 
Acta Crystallographica Section A 47, 655-685. DOI: 
https://doi.org/10.1107/S010876739101067X.

[4] Rigaku (2020) COD for Rigaku softwares. URL: 
http://www.crystallography.net/cod/archives/2020/Rigaku/ [accessed 
2024-02-22T17:39+02:00].

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


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