Dear sir,<br> Thank you sir for the reply, But even though I interchange the b and c, beta and gamma and all v and w coordinates, I could not able to generate actual structure.<br><br>Note: I found only 5-B2 space group, 5-C2 space group is not available in wein2k<br>
<br>please suggest alternate solution....<br><br clear="all">Regards<br>BheemaLingam Chittari<br>PhD Physics<br>School of Physics,<br>University of Hyderabad,<br>Hyderabad, India<br><br><br>
<br><br><div class="gmail_quote">On Mon, Apr 30, 2012 at 11:30 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Interchange b and c, beta and gamma and all v and w coordinates.<br>
<br>
Am 30.04.2012 07:12, schrieb Bheema Lingam Chittari:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="im">
Dear Wein2k user's<br>
I am facing difficulty to generate Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure, Ca(NH2BH3)2. The cell dimensions<br>
are as follows: Please help if any body know how to generate this structure in Wein2k.<br>
<br>
Lattice parameters<br>
<br></div>
A = 9.100Å, B = 4.371Å, C = 6.441Å, Beta = 93.19^O<div class="im"><br>
<br>
<br>
Atomic Positions<br>
<br>
Atom u v w<br>
H1 0.926 0.922 0.715<br>
H2 0.145 0.344 0.212<br>
H3 0.861 0.008 0.003<br>
H4 0.653 0.162 0.598<br>
H5 0.345 0.803 0.320<br>
B 0.064 0.835 0.815<br>
N 0.024 0.675 0.725<br>
Ca 0.000 0.560 0.000<br>
<br>
<br>
Have a nice day<br>
<br>
Regards<br>
BheemaLingam Chittari<br>
PhD Physics<br>
School of Physics,<br>
University of Hyderabad,<br>
Hyderabad, India<br>
<br>
<br>
<br>
<br></div>
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-- <br>
<br>
P.Blaha<br>
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