[TCOD] [SPAM] Re: Re: What structures do we accept to TCOD?

[Stefaan Cottenier]

> If DFT computations need experimental cells for increased accuracy --
> fine, COD is free and open to provide them! Moreover, in some cases COD
> *only* has cell constants and composition, since the experimental
> coordinates are behind the pay-wall of proprietary journals and
> databases. In these cases a DFT computation int TCOD might be the only
> free data set with atomic coordinates of that particular compound! If we
> could do this reliably on a large scale, TCOD would have enormous value
> as a free resource, liberating crystal structures that many people
> otherwise have no access to, or which we may not use as we would wish
> due to license limitations.

It might be useful to know that others have done already exactly this. 
www.materialsproject.org is a free database of VASP calculations for 
essentially all relevant ICSD entries. They list not only the unit cell 
info after optimization, but also the starting point... which is exactly 
what you find in ICSD. Free to read for anyone. (I once asked them 
whether they asked permission to ICSD to do this. The answer was: no, we 
just did it, and so far nobody complained.)

Stefaan