[Wien] cif2struct

[Gavin Abo]

Wikipedia has a list of crystal structure databases at:

http://en.wikipedia.org/wiki/Crystallographic_database#Crystal_structures_2

I like the "Crystallography Open Database (COD)", because unlike ICSD,
it doesn't cost anything to get the cif files.

On 4/6/2014 8:09 PM, eagle ying wrote:
>
> Thank you very much, Gavin. You have mentioned all the problems I
> encountered. Yes, at first, I used the VESTA, then found it is a
> little inconvenient, I directly input the parameters read from the cif
> file. We can visit Bilbao normally, but not ICSD and CCDC.
>
> 2014-4-4 下午12:21于 "Gavin Abo" <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>> 写道：
>
>     I have found that cif2struct doesn't work with some cif formats.
>
>     You might try VESTA [http://jp-minerals.org/vesta/en/download.html].
>
>     Sometimes I'm able to open the cif file just fine in VESTA, use
>     File->Export Data, and save as a VESTA cif. Then, cif2struct
>     usually works with the VESTA cif file.
>
>     Some space groups are a typical problem for Wien2k users, for
>     example spacegroup 227
>     [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02061.html].
>     This is because articles and cif files of spacegroup 227 are
>     usually given in the origin 1 setting.
>
>     In cases when cif2struct fails to convert from one spacegroup
>     setting to another needed for Wien2k (for example, origin 1 to
>     origin 2), you can use VESTA to convert (Edit->Edit Data->Unit
>     Cell, then select the symmetry "Setting") and export a cif in the
>     desired spacegroup setting before doing cif2struct.
>
>     However, to avoid program conversion errors and to save time, it
>     is sometimes easier just to open the cif file in a text editor and
>     find what the spacegroup, lattice parameters, and atomic positions
>     are, and then enter them directly in the StructGen. And, if the
>     spacegroup setting needs changed, I first use Bilbao
>     Crystallographic Server's SETSTRU
>     [http://www.cryst.ehu.es/cryst/setstru.html] to do the conversion .
>
>     Hope that helps and good luck.
>
>     On 4/3/2014 8:51 PM, leithron at gmail.com
>     <mailto:leithron at gmail.com> wrote:
>>     dear users:
>>     while I try to convert a cif file to structfile, an error came
>>     out: wrong syntax in _symmetry_equiv_pos_as_xyz: record 49
>>     component 2. Is there any means to fix this?
>
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