<div dir="auto">Dear Prof. Gavin,<div dir="auto"> .  .  .  .  .  .  Thank you for your informative response Sir. It is very helpful for me.</div><div dir="auto"><br></div><div dir="auto">With kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 27, 2022, 13:47 Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div>
    <p>If it is the "Transformation matrix (P,p)" that you are looking
      for, you can get it as follows.<br>
    </p>
    <p>1. Go to: <a href="https://www.cryst.ehu.es/cryst/setstru.html" target="_blank" rel="noreferrer">https://www.cryst.ehu.es/cryst/setstru.html</a></p>
    <p>2. Click Browse button and select your Li3Co2SbO6_EXP_ncm.cif</p>
    <p>3. Click Transform button</p>
    <p>4. Select Initial C 1 2/m 1 [ cell choice 1 ]</p>
    <p>5. Select Final B 1 1 2/m [ cell choice 2 ]</p>
    <p>6. Click Transform button</p>
    <p>7. Finally, you should see the following:<br>
    </p>
    <p><b>Initial Setting</b>: C12/m1 [ cell choice 1 ] (No. 12)<br>
      <br>
      12<br>
      5.2161 8.9888 5.1706 90 <font color="#ff8000">110.082</font> 90</p>
    <p>...<br>
    </p>
    <p><b>Final Setting</b>: B112/m [ cell choice 2 ] (No. 12)<br>
      <br>
      12 #B112/m:c2<br>
      5.2161 5.9516 8.9888 90.00 90.00 <font color="#0000ff">125.32</font></p>
    <p>...<br>
    </p>
    <p><b>Transformation matrix (P, p): a,-a-c,b; 0,0,0</b><br>
      <br>
      Matrix form:<br>
      <br>
      (P, p) = <br>
      <br>
      [     1    -1     0 ] [      0]<br>
      [     0     0     1 ] [      0]<br>
      [     0    -1     0 ] [      0]<br>
    </p>
    <p>Kind Regards,</p>
    Gavin<br>
    WIEN2k user<br>
    <div><br>
    </div>
    <div>References:</div>
    <div><br>
    </div>
    <div><a href="https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat" target="_blank" rel="noreferrer">https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat</a><br>
    </div>
    <div><br>
    </div>
    <div><a href="https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po" target="_blank" rel="noreferrer">https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po</a><br>
    </div>
    <div><br>
    </div>
    <div>On 7/25/2022 9:46 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Wien2k users,
        <div>                               Please pardon me for asking
          a question which may not directly linked to wien2k. I have two
          structures of Li3Co2SbO6 (attached with this mail), one from
          experiment & another from DFT simulation. The experimental
          structure is monoclinic with angle Beta=110.082 degree. To
          simulate this monoclinic structure I have to make the
          following changes using Vesta; b to c, c to b, & angle
          Gamma= 125.318 degree. My query is; how the value of angle
          different from 90 degree changes from <font color="#ff8000">110.082</font>
          degree to <font color="#0000ff">125.318</font> degree? Could
          you suggest the symmetry operation required to change this
          value?</div>
        <div><br>
        </div>
        <div>Looking forward to your reply.</div>
        <div><br>
        </div>
        <div>with regards,<br clear="all">
          <div><br>
          </div>
          -- <br>
          <div dir="ltr" data-smartmail="gmail_signature">
            <div dir="ltr">
              <div>
                <div dir="ltr">
                  <div dir="ltr">
                    <div dir="ltr">
                      <div dir="ltr">
                        <div style="font-size:small">Dr. Shamik
                          Chakrabarti</div>
                        <div style="font-size:small">Research Fellow </div>
                        <div style="font-size:small">Department of
                          Physics</div>
                        <div style="font-size:small">Indian Institute of
                          Technology Patna</div>
                        <div style="font-size:small">Bihta-801103</div>
                        <div style="font-size:small">Patna</div>
                        <div style="font-size:small">Bihar, India</div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
    </blockquote>
  </div>

_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>