Distributable small CIF database

I think the problem is the “non-commercial purposes” statement, which doesn’t mesh well with open source licenses. For example, it’s OK if someone makes DVDs of Avogadro + sample files and sells that (as long as they also make the source code available).

But that doesn’t seem to fit with the non-commercial requirement.

In any case, I’ve compiled a set of almost 100 CIFs from the Crystallographic Open Database. Certainly we can add support for searching/downloading from WebCSD (Pitt has access) and other online resources as well.

Thanks very much,

On Aug 23, 2011, at 7:37 AM, Steve Williams wrote:

Thank you so much. This might work quite well. I’ll pass this on to the Avogadro development team.

Geoff: What do you think? Will distributing about 500 CIF’s including copyright statement work in the Avogadro scheme of things? It seems that written permission to do so is available.


On 08/23/2011 06:07 AM, Dr Gary Battle (CCDC) via RT wrote:

Dear Steve,

We have a freely accessible teaching subset of ~500 structures available
for educational purposes. Please see: J. Chem. Educ., 2010, 87 (8), pp

CIFs from the teaching subset can be exported from the online WebCSD
interface at:


or via the free version of our crystal structure visualiser, Mercury,
which can be downloaded here:


We would be very happy for you to include CIFs from the teaching subset
in Avogadro. The CIFs do however contain a standard copyright statement
which would need to be retained. We are currently reviewing these
statements, but in the meantime would gladly give written permission for
you to use and freely distribute these files for non-commercial
purposes. Please let me know if this is acceptable.

Best wishes,

On Wed Aug 17 16:20:59 2011, willsd@appstate.edu wrote:

I seem to remember that CSD used to have a small database with a few
hundred structures that was available for free, mostly for educational
purposes. I think it did not come with conquest or any sophisticated
search tools, but worked well with mercury.

I have looked at your web site and do not see this, so I am not certain
that I am remembering this correctly.

So, I have two questions:

  1. Does this (or something like it) still exist?
  2. If so would it be possible to include some of the structures in it,
    as CIF files, as a part of the free quantum chemistry
    builder/visualization tool, Avogadro? In order to include these, the
    CIF file structures would need to be without copy-right, and freely

Thanks for any help you might have with these questions,
Steve Williams
ASU Chemistry
Boone NC 28608