[Cod-bugs] TCOD submission question

Kamil Dziubek dziubek at lens.unifi.it
Wed Jun 24 11:09:12 EEST 2020

Dear Saulius,
thank you for your quick reply!
Fantastic, I will discuss it with Alexandra and other collaborators who
actually performed the calculations and get back to you soon.
With all the best wishes,

On Wed, Jun 24, 2020 at 7:15 AM Saulius Gražulis <grazulis at ibt.lt> wrote:

> 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:
> http://www.crystallography.net/tcod/initiate_deposition.php
> The procedure should be the same as for the COD
> (https://wiki.crystallography.net/depositingtocod/), just substitute
> TCOD for COD.
> 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
> e-mail).
> Sincerely,
> Saulius
> --
> 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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