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<p>This is a cif file from VESTA, which is always given in P1.</p>
<p>x cif2struct</p>
<p>x sgroup</p>
<p>will setup the structure as needed. You do not need to change
angles,... yourself.</p>
<p>The resulting SG is C 2/m, a monoclinic C-centered structure.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 13.05.2022 um 15:26 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rspZC+d05TyL-Uhs6_FhUpnSS6O9Lxas=q0d+trf_O-A@mail.gmail.com">
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<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I want to simulate the
properties of a structure which is attached herewith. It has a
monoclinic lattice & I have tried to change Beta to Gamma,
b to c & y to z. However, this shifting changes the
structure totally & exhibits a different XRD pattern than
experimental XRD. I want to make these changes as I want to
run <b>4D optimization</b> after volume optimization. </div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
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<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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</div>
</div>
</div>
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<br>
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