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<div class="moz-cite-prefix">Use SETSTRU:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a><br>
<br>
to convert your "<i>F</i> <i>d</i> -3 <i>m</i> [origin 1]"
parameters to "<i>F</i> <i>d</i> -3 <i>m</i> [origin 2]".<br>
<br>
I believe the "origin 2" setting is used by StructGen according
to:<br>
<a rel="nofollow" class="yiv77023780moz-txt-link-freetext"
target="_blank"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012424.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012424.html</a><br>
<br>
On 10/20/2012 3:26 AM, Loukya Chowdary B wrote:<br>
</div>
<blockquote cite="mid:1350725183.50826e3f7e498@mercury.jncasr.ac.in"
type="cite"><font face="arial"><font face="arial">Dear Sir,<br>
<br>
I am facing problem in generating NiCo2O4
spinel structure in wien2k11 using w2web. The oxygen and Co
positions are found to overlap.<br>
<br>
Please correct me, if the parameters I am inputting are not
correct.<br>
<br>
<br>
Space group: Fd-3m (227)<br>
<br>
a = 8.083 A<br>
<br>
Ni: (0,0,0)<br>
Co: (5/8, 5/8, 5/8)<br>
O : (0.38672, </font><font face="arial">0.38672, </font><font
face="arial">0.38672)<br>
<br>
<br>
<br>
Thank you,<br>
B Loukya Chowdary,<br>
Jawaharlal Nehru Centre for Advanced Scientific Research,<br>
Bangalore, INDIA<br>
</font></font>
<br>
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