<p dir="ltr">Thanks for your advice, Gavin. COD is really useful.</p>
<div class="gmail_quote">2014-4-7 上午10:29于 "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>写道：<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div><font face="Times New Roman, Times,
serif">Wikipedia has a list of crystal structure databases at: <br>
<br>
<a href="http://en.wikipedia.org/wiki/Crystallographic_database#Crystal_structures_2" target="_blank">http://en.wikipedia.org/wiki/Crystallographic_database#Crystal_structures_2</a><br>
<br>
</font><font face="Times New Roman, Times, serif">I like the
"Crystallography Open Database (COD)", because unlike ICSD, it
doesn't cost anything to get the cif files.<br>
<br>
On 4/6/2014 8:09 PM, eagle ying wrote:<br>
</font></div>
<blockquote type="cite">
<p dir="ltr"><font face="Times New Roman, Times, serif">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.</font></p>
<div class="gmail_quote"><font face="Times New Roman, Times,
serif">2014-4-4 下午12:21于 "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
写道：<br type="attribution">
</font>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div><font face="Times New Roman, Times, serif">I have found
that cif2struct doesn't work with some cif formats.<br>
</font> <font face="Times New Roman, Times, serif"><br>
You might try VESTA [<a href="http://jp-minerals.org/vesta/en/download.html" target="_blank">http://jp-minerals.org/vesta/en/download.html</a>].<br>
</font> <font face="Times New Roman, Times, serif"><br>
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.<br>
</font> <font face="Times New Roman, Times, serif"><br>
Some space groups are a typical problem for Wien2k
users, for example spacegroup 227 [<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02061.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02061.html</a>].
This is because articles and cif files of spacegroup 227
are usually given in the origin 1 setting.<br>
</font> <font face="Times New Roman, Times, serif"><br>
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.<br>
</font> <font face="Times New Roman, Times, serif"><br>
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 [<a href="http://www.cryst.ehu.es/cryst/setstru.html" target="_blank">http://www.cryst.ehu.es/cryst/setstru.html</a>]
to do the conversion .<br>
</font> <font face="Times New Roman, Times, serif"><br>
Hope that helps and good luck.<br>
</font> <font face="Times New Roman, Times, serif"><br>
On 4/3/2014 8:51 PM, <a href="mailto:leithron@gmail.com" target="_blank">leithron@gmail.com</a>
wrote:<br>
</font> </div>
<blockquote type="cite"><font face="Times New Roman, Times,
serif">dear users:<br>
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?<br>
</font></blockquote>
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</blockquote>
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</blockquote>
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