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" <gs...@crimson.ua.edu > <mailto:gs...@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, leith...@gmail.com > <mailto:leith...@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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