[TCOD] Update of the TCOD dictionaries

[Saulius Gražulis]

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

-- 
Saulius Gražulis

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