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<p><font face="Times New Roman">The Cr (0, 0, 0.3302) and Ge (0, 0,
0.059) in R-3: h of both posts are the same. So, it should be
easy to see that.<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">In the struct file created by
StructGen, you can also see that the Te positions (which are in
the R-3: r setting in the struct file) are the same:</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">ATOM -1: X=0.08879999 Y=0.44779000
Z=0.71880000 <font color="#ff0000"><- The nonequivalent
position Te (0.00367, 0.36633, 0.08513) in R-3: h</font><br>
MULT= 6 ISPLIT= 8<br>
ATOM -1:X= 0.91120001 Y=0.55221000 Z=0.28120000<font
color="#ff0000"> </font></font><font face="Times New Roman"><font
face="Times New Roman"><font color="#ff0000"><- The
equivalent position Te (0.6631, -0.0331, 0.24825) in R-3: h</font></font></font></p>
<p><font face="Times New Roman"><font face="Times New Roman"><font
color="#ff0000"></font></font>ATOM -1:X= 0.44779000
Y=0.71880000 Z=0.08879999<br>
ATOM -1:X= 0.55221000 Y=0.28120000 Z=0.91120001<br>
ATOM -1:X= 0.71880000 Y=0.08879999 Z=0.44779000<br>
ATOM -1:X= 0.28120000 Y=0.91120001 Z=0.55221000<br>
Te NPT= 781 R0=0.00001000 RMT= 2.4000 Z: 52.000<br>
</font></p>
<p><br>
</p>
<p><font face="Times New Roman">SETSTRU input:<br>
</font></p>
<p><br>
</p>
<p># Comments start with #<br>
# Space Group ITA number<br>
148<br>
# Lattice parameters<br>
6.8275 6.8275 20.5619 90 90 120<br>
# Number of independent atoms in the asymmetric unit<br>
3<br>
# [atom type] [number] [WP] [x] [y] [z]<br>
Te 1 - 0.6631 -0.0331 0.24825 <br>
Ge 2 - 0 0 0.059 <br>
Cr 3 - 0 0 0.3302<br>
</p>
<br>
<font face="Times New Roman">SETSTRU output<br>
<br>
Final Setting: R-3:r (148)148 #R-3:r<br>
7.9066 7.9066 7.9066 51.16 51.16 51.16<br>
3<br>
Te 1 - 0.911350 -0.447950 0.281350<br>
Ge 2 - 0.059000 0.059000 0.059000<br>
Cr 3 - 0.330200 0.330200 0.330200<br>
<br>
The y = -0.447950 of Te is the same as 0.55205 [=1+(</font><font
face="Times New Roman"><font face="Times New Roman">-0.447950</font>)].<br>
</font><br>
<div class="moz-cite-prefix">On 11/12/2017 4:07 PM, Md. Fhokrul
Islam wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CY1PR13MB0093F13D363453FAB5FFF9E4D32A0@CY1PR13MB0093.namprd13.prod.outlook.com">
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<p>Hi D<span style="font-family: Calibri, sans-serif; font-size:
14.6667px;">elamora,</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;"><br>
</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;">Thank you for your reply. Both form of the data
are equivalent and also listed</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;">in Springer database. The form of the data you
mentioned is from the original </span></p>
<p><font face="Calibri, sans-serif"><span style="font-size:
14.6667px;">experimental work, which is then transformed
into a standardized form in</span></font></p>
<p><font face="Calibri, sans-serif"><span style="font-size:
14.6667px;"><span style="font-family: Calibri, sans-serif;
font-size: 14.6667px;">Springer database.</span><br>
</span></font></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;"><br>
</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;"><br>
</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;">Regards,</span></p>
<p><span style="font-family: Calibri, sans-serif; font-size:
14.6667px;">Fhokrul</span></p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
Wien <a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on
behalf of delamora <a class="moz-txt-link-rfc2396E" href="mailto:delamora@unam.mx"><delamora@unam.mx></a><br>
<b>Sent:</b> Sunday, November 12, 2017 10:37 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> Re: [Wien] Generating struct from space
group and coordinates</font>
<div> </div>
</div>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr"
style="font-size:12pt; color:#000000;
font-family:Calibri,Helvetica,sans-serif">
<div>
<div>I find different data, I do not know if they are
equivalent:</div>
<div>Title Crystallographic, magnetic and
electronic structures of a new layered </div>
<div> ferromagnetic compound Cr2 Ge2 Te6</div>
<div>Author(s) Carteaux, V.;Brunet, D.;Ouvrard,
G.;Andre, G.</div>
<div>Reference Journal of Physics: Condensed Matter</div>
<br>
</div>
<div>Atom # OX SITE x y z
SOF H ITF(B) </div>
<div> Te 1 -2 18 f 0.663(1) -.033(1)
0.2482(5) 1. 0 0.5</div>
<div> Cr 1 +2 6 c 0 0
0.3302(1) 1. 0 0.5</div>
<div> Ge 1 +4 6 c 0 0
0.0590(6) 1. 0 0.5</div>
<br>
<p>and they have two symilar structures</p>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>De:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> en
nombre de Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a><br>
<b>Enviado:</b> domingo, 12 de noviembre de 2017
12:41:13 p. m.<br>
<b>Para:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Asunto:</b> Re: [Wien] Generating struct from space
group and coordinates</font>
<div> </div>
</div>
<div style="background-color:#FFFFFF">
<p><font face="Times New Roman">I did this rather quickly.
So you will have to double check if it looks correct
or not.</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">It looks like both your
lattice parameters and atomic positions are in the R-3
hexagonal setting. So enter in SETSTRU [
</font><font face="Times New Roman"><a
href="http://www.cryst.ehu.es/cryst/setstru.html"
rel="nofollow" id="LPlnk779985"
previewremoved="true" moz-do-not-send="true">http://www.cryst.ehu.es/cryst/setstru.html</a>
]:</font></p>
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<td
id="TextCell_15105275664160.2604989071744648"
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position: relative; padding: 0px; display:
table-cell;">
<div
id="LPTitle_15105275664160.9217162662197389"
style="top: 0px; color: rgb(0, 120, 215);
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<a
id="LPUrlAnchor_15105275664170.7381129778827169"
href="http://www.cryst.ehu.es/cryst/setstru.html" target="_blank"
style="text-decoration: none;"
moz-do-not-send="true">Transform a
structure to an alternative setting</a></div>
<div
id="LPMetadata_15105275664170.6036547029402624"
style="margin: 10px 0px 16px; color:
rgb(102, 102, 102); font-weight: 400;
font-family: wf_segoe-ui_normal, "Segoe
UI", "Segoe WP", Tahoma,
Arial, sans-serif; font-size: 14px;
line-height: 14px;">
<a class="moz-txt-link-abbreviated" href="http://www.cryst.ehu.es">www.cryst.ehu.es</a></div>
<div
id="LPDescription_15105275664180.5774254525981286"
style="display: block; color: rgb(102, 102,
102); font-weight: 400; font-family:
wf_segoe-ui_normal, "Segoe UI",
"Segoe WP", Tahoma, Arial,
sans-serif; font-size: 14px; line-height:
20px; max-height: 100px; overflow: hidden;">
The program transforms the initial structure
to an specified ITA setting.</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
</font>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman"># Comments start with #<br>
# Space Group ITA number<br>
148<br>
# Lattice parameters<br>
6.8275 6.8275 20.5619 90 90 120<br>
# Number of independent atoms in the asymmetric unit<br>
3<br>
# [atom type] [number] [WP] [x] [y] [z]<br>
Te 1 - 0.00367 0.36633 0.08513 <br>
Ge 2 - 0 0 0.059 <br>
Cr 3 - 0 0 0.3302<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p>Click Transform Structure</p>
<p><br>
</p>
<p>Select R-3: h for initial and R-3:r for Final. Then,
SETSTRU should output the rhombohedral settings:</p>
<p><br>
</p>
<p>Final Setting: R-3:r (148)148 #R-3:r<br>
7.9066 7.9066 7.9066 51.16 51.16 51.16<br>
3<br>
Te 1 - 0.088800 0.447790 -0.281200<br>
Ge 2 - 0.059000 0.059000 0.059000<br>
Cr 3 - 0.330200 0.330200 0.330200<br>
<br>
In StructGen, select 148_R-3 for the spacegroup. </p>
<p><br>
</p>
<p>Enter the "hexagonal" for the lattice parameters:</p>
<p><br>
</p>
<p><font face="Times New Roman">a = 6.8275 ang, b = 6.8275
ang, c = 20.5619 ang, alpha = 90 deg, beta = 90 deg,
gamma = 120 deg</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">For the atomic positions,
enter the inequivalent "rhombohedral" positions:</font></p>
<p><br>
<font face="Times New Roman">Te 0.088800 0.447790
-0.281200<br>
Ge 0.059000 0.059000 0.059000<br>
Cr 0.330200 0.330200 0.330200</font></p>
<p><br>
</p>
<p>After you save the structure and come back and view in
StructGen again, take note of the StructGen message
under Inequivalent Atoms:<br>
<br>
"positions must be specified in rhombohedral
coordinates"</p>
<br>
See if the structure looks okay now (for example in
XCrySDen or VESTA).<br>
<br>
Reference: <font face="Times New Roman"><a
class="x_x_moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12704.html"
id="LPlnk305297" previewremoved="true"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12704.html</a></font><br>
<br>
<div class="x_x_moz-cite-prefix">On 11/12/2017 8:55 AM,
Md. Fhokrul Islam wrote:<br>
</div>
<blockquote type="cite">
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<p><span style="font-size:10pt">Dear Wien2k users,</span><br>
</p>
<div style="color:rgb(0,0,0)">
<div class="x_x_BodyFragment"><font size="2"><span
style="font-size:10pt">
<div class="x_x_PlainText"><br>
</div>
<div class="x_x_PlainText">I am trying to
build the struct file of Cr2Ge2Te6
crystal from space group and atomic position
using w2web.</div>
<div class="x_x_PlainText">I have obtained the
information about this crystal from springer
database</div>
<div class="x_x_PlainText"><a
href="http://materials.springer.com/isp/crystallographic/docs/sd_1622000"
class="x_x_OWAAutoLink" id="LPlnk963027"
previewremoved="true"
moz-do-not-send="true">http://materials.springer.com/isp/crystallographic/docs/sd_1622000</a><br>
<br>
</div>
<div class="x_x_PlainText">Space group: 148
(R-3 h)</div>
<div class="x_x_PlainText"><span>Lattice
constants a, b, c: 0.68275 (nm), </span><span
style="font-size:10pt">0.68275 (nm), </span><span
style="font-size:10pt">2.05619 (nm)</span></div>
<div class="x_x_PlainText"><span
style="font-size:10pt">Angle alpha, beta,
gamma: 90, 90, 120</span></div>
<div class="x_x_PlainText"><br>
</div>
<div class="x_x_PlainText">atom Wychoff
x y z</div>
<div class="x_x_PlainText">
<div>Te <span style="white-space:pre"></span>
18f <span style="white-space:pre">
</span> <span style="white-space:pre"> </span>0.00367 <span style="white-space:pre">
</span>0.36633 <span style="white-space:pre"></span>0.08513 <span style="white-space:pre"> </span><span style="white-space:pre"></span></div>
<div>Ge 6c <span style="white-space:pre"></span><span style="white-space:pre"></span>0
<span style="white-space:pre"></span>
0 <span style="white-space:pre"></span>
0.059
<span style="white-space:pre"></span>
<span style="white-space:pre">
</span></div>
<div>Cr <span style="white-space:pre"></span>
6c <span style="white-space:pre">
</span><span style="white-space:pre"></span>0 <span style="white-space:pre">
</span>0 <span style="white-space:pre"></span> 0.3302 <span style="white-space:pre">
</span></div>
<br>
</div>
<div class="x_x_PlainText">But if I use the
coordinates of each of these three atoms and
space group in w2web, I don't get the
correct crystal structure.</div>
<div class="x_x_PlainText">Although I have
managed to get the structure from other
online sources but I am wondering if anyone
can tell me how can </div>
<div class="x_x_PlainText">I use these info
to <span style="font-size:10pt">generate the
structure
</span><span style="font-size:10pt">using</span><span
style="font-size:10pt"> w2web. </span></div>
<div class="x_x_PlainText"><br>
</div>
<div class="x_x_PlainText"><br>
</div>
<div class="x_x_PlainText">Thanks,</div>
<div class="x_x_PlainText">Fhokrul</div>
</span></font></div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
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