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    <p><font face="Times New Roman">If you have a </font>struct file
      with spacegroup B112/m [ cell choice 2 ] (No. 12), you should be
      able to view it in StructGen for example then copy and paste the
      structure parameters from it into SETSTRU [1] box for converting
      it to C12/m1 [ cell choice 1 ] (No. 12).  <br>
    </p>
    <p>Alternatively, you could likely open the struct file with
      spacegroup B112/m [ cell choice 2 ] (No. 12) in VESTA and export
      it as a cif file.  Then, you could try loading that cif file in
      SETSTRU for converting it to C12/m1 [ cell choice 1 ] (No. 12).</p>
    <p>In the WIEN2k 21.1 usersguide (UG) on page 231, there is section
      "9.24 struct2cif" [2].  Instead of VESTA, there is struct2cif that
      you could try.</p>
    <p>On the other hand, if your struct file has a P lattice type with
      no space group, then you could use "x sgroup" (refer to section
      "6.2 SGROUP" on page 114 of the UG [2]).  If the P struct file
      does indeed reduce to be a structure having the B112/m [ cell
      choice 2 ] (No. 12), then you can accept the new struct file from
      sgroup that has spacegroup B112/m [ cell choice 2 ] (No. 12).  The
      methods described above could then be used to get C12/m1 [ cell
      choice 1 ] (No. 12) using SETSTRU.<br>
    </p>
    [1] <a href="https://www.cryst.ehu.es/cryst/setstru.html"
      rel="noreferrer" target="_blank" class="moz-txt-link-freetext">https://www.cryst.ehu.es/cryst/setstru.html</a><br>
    [2]
    <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
    <p>Kind Regards,</p>
    Gavin<br>
    WIEN2k user<br>
    <br>
    <div class="moz-cite-prefix">On 7/27/2022 7:53 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAA+63+rpbaT-uE1tXpFkj=ggx6xE0LPsoioikgE3JAU4oLrdDQ@mail.gmail.com">
      <meta http-equiv="content-type" content="text/html; charset=UTF-8">
      <div dir="ltr">Dear Prof. Gavin,<br>
        <div><br>
        </div>
        <div>                     I have another query. I want to
          transform the DFT converged struct file with B112/m [ cell
          choice 2 ] (No. 12) to the analogue of Experimental cif file
          with C12/m1 [ cell choice 1 ] (No. 12) . But, as the struct
          file comes with P type, it is not able to be recognized as
          B112/m [ cell choice 2 ] (No. 12) in the link you
          have provided. Please suggest what to do?</div>
        <div><br>
        </div>
        <div>with kind regards,</div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Wed, 27 Jul 2022 at 14:46,
          shamik chakrabarti <<a
            href="mailto:shamik15041981@gmail.com"
            moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@gmail.com</a>>
          wrote:<br>
        </div>
        <blockquote class="gmail_quote" style="margin:0px 0px 0px
          0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
          <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"
                target="_blank" moz-do-not-send="true"
                class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
              wrote:<br>
            </div>
            <blockquote class="gmail_quote" style="margin:0px 0px 0px
              0.8ex;border-left:1px solid
              rgb(204,204,204);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"
                    rel="noreferrer" target="_blank"
                    moz-do-not-send="true" class="moz-txt-link-freetext">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"
                    rel="noreferrer" target="_blank"
                    moz-do-not-send="true" class="moz-txt-link-freetext">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"
                    rel="noreferrer" target="_blank"
                    moz-do-not-send="true" class="moz-txt-link-freetext">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>
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                                  <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>
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                </blockquote>
              </div>
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      <div><br>
      </div>
      -- <br>
      <div dir="ltr" class="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>
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