Dear colleagues,
before we can develop software for theoretical structure checks, and before before we start ingesting large amounts of data to COD, I think we should have a first "working" version of TCOD dictionaries and agree on the most necessary data items, describing them formally.
I have made today a rather large and bold update of the TCOD dictionaries. I tried to follow the comments that were inserted by you in the dictionaries, but also added some items according to my understanding.
The dictionaries are updated at:
http://www.crystallography.net/tcod/cif/dictionaries/
(Those who have checked out the Subversion repository, please update your working copies).
I would be very grateful if you critically examine the new versions of the dictionaries and give me you feedback, suggestions and corrections. The most important questions are:
a) do the data items I have added are physically correct?
b) are they usual in the CompChem/DFT field, and are they convenient?
Regards, Saulius