Downloading / Uploading CIF Files from/to the Crystal Toolkit

#1

Hello,

I have three quick questions:

  1. I am interested in one of the structures of AgInS2 (space group Pna21). I have used the “substitute one species for another” function to swap S for Se in the structure to make a AgInSe2 analog with the space group of Pna21. I would like to download a .CIF of this structure, but when I select “download file” nothing happens. Is it not possible to download .CIF files of structures that have been altered in the Crystal Toolkit?

  2. Experimentally, AgInSe2 has been found to crystallize in the Pna21 space group on the nanoscale. To generate a simulated diffraction pattern of this phase, I have been using a AgInS2 Pna21 .CIF file that I manually edited to swap S for Se. I also adjusted the lattice parameters to match those that were experimentally reported for this phase of AgInSe2. Do I need to make any more edits to this .CIF file before I submit it to the MP database via the Crystal Toolkit for computational analyses?

  3. How long does it usually take for new phases to be added to the MP database such that they are available to users?

Thanks!

#2

Hi @Tappan,

Welcome!

  1. Yes, it should definitely be possible to download the CIF file for any modified structure. Does the CIF file download work normally for you? Any additional information you can provide (web browser version, if you’re using ad blockers, etc.) would also be useful.

  2. This is sufficient. We will relax the atomic geometry and lattice parameters as necessary for any structure you submit, as long as the guessed structure is approximately correct (so correct space group, atomic species, etc. is ok). Even a bad guess for lattice parameter should not present a problem.

  3. At the moment, typically about a month. We’d like to accelerate this. We currently update the database in batches, so the calculation can happen quite quickly but it won’t appear on the website until the next database release.

Hope this helps!

Matt

1 Like
#3

Thanks for your quick response!

Re 1: I was using Google Chrome with Ad Blocker, and the problem is resolved when switching to Firefox. Thanks!

Re 2: I am attempting to submit this new structure to the database, but after uploading the .CIF, when I select “submit structure” nothing happens. This problem seems to be occurring both in Google Chrome and in Firefox, even though the structure is displayed in the viewing window and a little description of the submission comes up after uploading the CIF. I wasn’t sure if there would be any confirmation of submission of the structure, so I checked my Dashboard and it doesn’t appear there either. Do you have any tips for this problem?

Thanks!

2 Likes
#4

Hi Tappan,

Would you be willing to share the CIF here?

There should be confirmation of successful submission (or rejection, if the structure is already in our database).

Best,

Matt

#5

I will email it to you! It appears the only files I can upload in this thread are images. Thanks!