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Thanks for your help. I eventually did stumble across the
<a class="moz-txt-link-freetext" href="http://cst-www.nrl.navy.mil/lattice/struk/c5.html">http://cst-www.nrl.navy.mil/lattice/struk/c5.html</a> site, it is a good
one.<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:jcconesa@icp.csic.es">jcconesa@icp.csic.es</a> wrote:<br>
<blockquote cite="mid4460D8CF.20782.40FEA62A@localhost" type="cite">
<pre wrap="">On 9 May 2006 at 8:20, Luke Thulin wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hello,
I'd like to model the band structure of anatase titania, but I'm having
more difficulty than I expected just finding the coordinates for the
atoms in the unit cell. So far I've only been able to find out that it
has some type of tetragonal or body centered tetragonal structure with a
= 3.785A and c=9.514A. Can anyone help me fill in the rest of what I
need to enter the structure into QE so I can get a good visual of it in
XCrysDen? Or for future reference, does anyone know of any resources,
online or otherwise, of the crystal structures of some common compounds
such as this?
</pre>
</blockquote>
<pre wrap=""><!---->There are a number of crystallography databases where you can search structures
online. A great one is ICSD, but only a small fraction of the structures is available to
nonsuscribed institutions; even in that case, a good set of the most fundamental ones
can be retrieved freely there through the access at
<a class="moz-txt-link-freetext" href="http://icsdweb.fiz-karlsruhe.de/index.php">http://icsdweb.fiz-karlsruhe.de/index.php</a>
Other interesting structure servers are:
<a class="moz-txt-link-freetext" href="http://rruff.geo.arizona.edu/AMS/amcsd.php">http://rruff.geo.arizona.edu/AMS/amcsd.php</a>
<a class="moz-txt-link-freetext" href="http://cst-www.nrl.navy.mil/lattice/">http://cst-www.nrl.navy.mil/lattice/</a>
but surely there are more. Perhaps if yopu look with google for "crystal structure
database" you would find some of them. Of course, knowing how to handle a crystal
description (with space group, taking into account settings, etc.) is quite impoertant to
know what to do with the structure descriptions. For such structure handling, and also
visualization and symmetry operations, a good program is PowderCell for Windows
(now at version 2.4; free to download), see:
<a class="moz-txt-link-freetext" href="http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html">http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html</a>
Good luck,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid - Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760
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</pre>
</blockquote>
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