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It is B112/m. I checked in wien and the angle which is not equal to 90°
is gamma. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Rocquefelte a écrit :
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Dear Suddhasattwa,<br>
<br>
I had similar question some times ago and I simply generated the two
settings using powder cell. <br>
This program is free and allows to convert a structure towards the
setting you want. <br>
You simply have to generate a case.ins file / open this file in powder
cell / change the setting / save the newcase.ins file / open
newcase.ins file in endeavour / save as newcase.cif / cif2struct ...<br>
<br>
I didn't remember which one should be used. But the last time I simply
tried these two settings and looked at the resulting nearest-neighbor
distances, allowing me to know which one was the good one.<br>
<br>
Regards<br>
<br>
Xavier <br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Dear Wien2k users, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">It is mentioned in the Wien2k website that
only B setting for
monoclinic lattice are allowed. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">The Bilbao Crystallographic Server has a
SETSTRU has a module for the
transformation of C12/m 1 symmetry to the following symmetries <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">C12/m1 <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">A12/m1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I12/m1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">A112/m<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">B112/m<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I112/m<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">B2/m11<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">C2/m11<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I2/m11<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I have a structure with C12/m1 symmetry. Do I
need to convert C12/m1 to
B112/m or B2/m11 for its subsequent use in Wien2k? <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
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