[Cod-bugs] TCOD submission question

Saulius Gražulis grazulis at ibt.lt
Wed Jun 24 08:15:17 EEST 2020

Dear, Kamil, dar Aleksandra,

On 2020-06-23 13:52, Kamil Dziubek wrote:
> I hope you all are ok in this difficult pandemic time.
> My friend Alexandra Friedrich from the University of Würzburg is going
> to submit a paper (in collaboration with me as one of the co-authors),
> in which we have calculated structures of the products of high-pressure
> synthesis. I have suggested that she also submit the theoretical
> structure files to the TCOD database.

Thanks for suggesting this! I think it is a perfect idea! (but I am
biased, of course :).

> Alexandra asked me if it is possible to upload structures and retrieve
> deposition numbers without other people having access to it before the
> manuscript is published, similarly as in the CCDC, at the stage of
> manuscript submission?

Definitely yes. This is called "pre-publication deposition", default
on-hold period is 6 months, but you can extend it, and currently we do
not enforce any strict termination – essentially your data will be out
when the publication is out.

I would ask Antanas and Andrius to check if the deposition code is
working OK, and you can proceed; we will ask you to register (all
provided personal data will be kept confidential and managed solely for
the purpose of managing TCOD deposition, as a legal reason per GDPR :)
). If you encounter problems with registration or deposition, please
feel free to e-mail me, Antanas or Andrius.

The deposition and registration link is:


The procedure should be the same as for the COD
(https://wiki.crystallography.net/depositingtocod/), just substitute

Would you also deposit you computation procedure? Andrius has developed
a method to record it unambiguously in TCOD, using Open Provenance ideas.

> We would be also very grateful for additional guidance at the stage of
> the CIF files submission, as we have never submitted any calculated CIF
> files to the TCOD!

Lets keep in touch. Please provide us more information (metadata) as to
how the files were prepared. For sure all this information will be kept
strictly confidential before you release it to public. You can use our
GP encryption keys if you want to make sure that the e-mails remain
private in transit (my key, 0x139*5837.asc, should be attached to this


Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353
mobile: (+370-684)-49802, (+370-614)-36366
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