<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv=Content-Type content="text/html; charset=us-ascii">
<meta name=Generator content="Microsoft Word 12 (filtered medium)">
<style>
<!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-reply;
font-family:"Times New Roman","serif";
color:windowtext;
font-weight:normal;
font-style:normal;
text-decoration:none none;}
.MsoChpDefault
{mso-style-type:export-only;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.Section1
{page:Section1;}
-->
</style>
<!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang=EN-US link=blue vlink=purple>
<div class=Section1>
<p class=MsoNormal><span style='font-size:11.0pt'>Please import the cif file in
VESTA and see how many atoms you have in 1 primitive cell. You will get the
answer……<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'>There are three inequivalent
atoms in your lattice, by the way…..<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'>
<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>Mamta Chauhan<br>
<b>Sent:</b> Monday, November 11, 2013 12:56 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] space group help<o:p></o:p></span></p>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<div>
<div>
<div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Respected
Dr. Ghosh</span><o:p></o:p></p>
</div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>In
my structure file I gave following parameters:</span><o:p></o:p></p>
</div>
<p class=MsoNormal><span style='font-size:11.0pt'>Title: TaN</span><o:p></o:p></p>
</div>
<p class=MsoNormal><span style='font-size:11.0pt'>Space group: 189_ P-62m</span><o:p></o:p></p>
<div>
<div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Lattice parameters: a=5.196,
b=5.196, c=2.911</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Angles: 90,90,120</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Inequivalent
Atoms:2</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Atom 1: Ta , Z=73, RMT=1.95</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Pos1: x= 0.0, y=0.0, z =0.0</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Pos2:
x=.333333, y=.666667, z=0.5</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Atom 2: N, Z=7, RMT=1.73</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Pos1:
x=.3982, y=0.0, z-0.0</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>and
save the structure.<br>
<br>
<br>
</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>But
after saving the structure, the position of atoms changed to</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Atom
1: Ta</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Pos1:
x=0.0, y=0.0, z=0.0</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Atom2:
N</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Pos1: x=0.3982, y=0.0, z=0.0</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>Pos2: x=0.6072, y=0.6092,
z=0.0</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Pos3:
x=0.0, y=0.3982, z=0.0<br>
<br>
<br>
</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:11.0pt'>Please
suggest me what is wrong with my structure file. How many atoms should I take.</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>With thanks and regards,</span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-size:11.0pt'>mamta</span><o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
<hr noshade="noshade" size="1"><a></a><p class=""avgcert"" align="left" color="#000000">No virus found in this message.<br>
Checked by AVG - <a href='http://www.avg.com'>www.avg.com</a><br>
Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13</p></body>
</html>