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<p>With the data that you have you get <br>
</p>
<p>MoC and not Mo2C</p>
<p>you need</p>
<p>Mo 1/3 2/3 1/4</p>
<p>C 0 0 0</p>
<p>the other two positions in SG 194 are generated automatically<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> sábado, 3 de septiembre de 2016 08:58:00 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Fwd: Error in dstart</font>
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<p>Put this data in <br>
</p>
<p>Struct Gen</p>
<p>the angles are; 90, 90, 120</p>
<p>I think that everything should go easily<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Shakeel Khandy <shakeelkhandy11@gmail.com><br>
<b>Enviado:</b> sábado, 3 de septiembre de 2016 12:59:58 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> [Wien] Fwd: Error in dstart</font>
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<div>Dear Sir,</div>
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<div>please help me to genetae the exact structure. And explain that how can i generate the structure of Mo2C with following experimental details</div>
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<div style="font-size:12.8px"><b>Crystal structure Hexagonal</b></div>
<div style="font-size:12.8px"><b>Space group P63/mmc </b></div>
<div style="font-size:12.8px"><b>Group No (194)</b></div>
<div style="font-size:12.8px"><b>At Positions </b></div>
<div style="font-size:12.8px"><b>2Mo in X Y Z</b></div>
<div style="font-size:12.8px"><b> 1/3 2/3 1/4</b></div>
<div style="font-size:12.8px"><b> 2/3 1/3 3/4</b></div>
<div style="font-size:12.8px"><b><br>
</b></div>
<div style="font-size:12.8px"><b><br>
</b></div>
<div style="font-size:12.8px"><b>C in 1(c) in 2(a) X Y Z</b></div>
<b style="font-size:12.8px">-- 0 0 0</b>
<div style="font-size:12.8px"><b> 0 0 1/2</b></div>
<div style="font-size:12.8px"><b><br>
</b></div>
<div style="font-size:12.8px"><b>a=b= 3.01234 </b></div>
<div style="font-size:12.8px"><b>c= 4.74148</b></div>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
With Regards<br>
Shakeel<span><br>
<br>
<br>
<br>
<br>
<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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<div><span style="color:rgb(255,0,0)"><b><i>"Dare to breach the surface and sink.”</i></b></span><br>
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<b>Shakeel Ahmad Khandy</b><br>
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<div>Condensed Matter Theory Group,<br>
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