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<p class=MsoNormal><span style='font-size:11.0pt'>Please use Bilbao
crystallographic server suite of programs for transforming your structure to
hexagonal setting. <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>negin
kamali<br>
<b>Sent:</b> Thursday, February 06, 2014 11:50 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] showing rhombohedral in hexagonal symmetry<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'>Dear Wien2K Users,<o:p></o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'>I want to run the <span class=mark>sm</span>-element in hexagonal
symmetry. Sm-element is a <span class=mark>rhombohedral</span> structure with
166(R-3m space group) and a=8.966A and alpha=23.13 and the atomic position are
(0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9).<o:p></o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'>I know, In WIEN2K, when we want to run <span class=mark>rhombohedral</span>
structure, we must to change the lattice constant to hexagonal which is in <span
class=mark>sm</span> case a=b=3.621 and c=26.25 A (aphlfa=beta=90 and
gamma=120), but i could not determine the positions in hexagonal axes.As you know
in crystallography the R-3m space group has two sub-state first r-axes an
second h-axes.<o:p></o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'>So, i want to know;<o:p></o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'>First: how the number of atoms are changed in this conversion
(from <span class=mark>rhombohedral</span> to hexagonal symmetry)? (it
means, is it necessary to change number of atom when i want to convert a <span
class=mark>rhombohedral</span> symmetry to hexagonal) Second: What are the
atomic positions in h-axes?<o:p></o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'><o:p> </o:p></span></p>
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<p class=MsoNormal style='background:white'><span style='font-size:14.0pt;
color:black'><o:p> </o:p></span></p>
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