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Dear Andrey,
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<div class="">Seems they changed it in more recent versions of VESTA and it’s now called the “Transform” button (see attached). Please note however that your relaxed angles are not exactly 90°, 90° and 120°, which means you will not get a perfectly rectangular
cell.</div>
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<div class="">Best regards,</div>
<div class="">-uli</div>
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SNF Prof. Dr. Ulrich Aschauer<br class="">
Universität Bern<br class="">
Departement für Chemie und Biochemie<br class="">
Freiestrasse 3<br class="">
CH-3012 Bern<br class="">
Tel. +41 (0)31 631 5629<br class="">
<a href="mailto:ulrich.aschauer@dcb.unibe.ch" class="">ulrich.aschauer@dcb.unibe.ch</a><br class="">
<a href="http://www.dcb.unibe.ch" class="">www.dcb.unibe.ch</a><br class="">
Büro: N431</div>
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<div class="">On 04 Jul 2016, at 17:04, Andrey Chibisov <<a href="mailto:andreichibisov@yandex.ru" class="">andreichibisov@yandex.ru</a>> wrote:</div>
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<div class="">Dear Prof. Dr. Ulrich,<br class="">
I can not find “Option" button in VESTA.<br class="">
I attached the cif file of bulk Al2O3.<br class="">
<br class="">
04.07.2016, 21:34, "<a href="mailto:ulrich.aschauer@dcb.unibe.ch" class="">ulrich.aschauer@dcb.unibe.ch</a>" <<a href="mailto:ulrich.aschauer@dcb.unibe.ch" class="">ulrich.aschauer@dcb.unibe.ch</a>>:<br class="">
<blockquote type="cite" class="">Dear Andrey,<br class="">
<br class="">
This is normally achieved making a surface supercell with lattice vectors given by a linear combination of the lattice vectors of the non-rectangular cell. For the case of Al2O3 (0001), since the gamma angle is 120°, you want build a cell with u’=u and v’=u+2v,
where u and v are the original surface lattice vectors and u’ and v’ the ones for the rectangular cell.<br class="">
<br class="">
You can for example do this in VESTA, Edit->Edit Data->Unit Cell. First remove the symmetry to get a P1 structure and the with the “Option" button redefine you lattice as ((1 1 0), (0 2 0), (0 0 1)).<br class="">
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Hope that helps.<br class="">
<br class="">
Best regards,<br class="">
-uli<br class="">
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SNF Prof. Dr. Ulrich Aschauer<br class="">
Universität Bern<br class="">
Departement für Chemie und Biochemie<br class="">
Freiestrasse 3<br class="">
CH-3012 Bern<br class="">
Tel. +41 (0)31 631 5629<br class="">
<a href="mailto:ulrich.aschauer@dcb.unibe.ch" class="">ulrich.aschauer@dcb.unibe.ch</a><br class="">
www.dcb.unibe.ch<br class="">
Büro: N431<br class="">
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<blockquote type="cite" class="">On 04 Jul 2016, at 11:54, Andrey Chibisov <andreichibisov@yandex.ru> wrote:<br class="">
<br class="">
How to build the rectangular surface of Al2O3(0001)?<br class="">
Than, the angle between a and b parameters is 90 degrees.<br class="">
<br class="">
--<br class="">
Best regards,<br class="">
Andrey Chibisov. Ph.D.<br class="">
Numerical method of mathematical physics Laboratory,<br class="">
Computational Center, Russian Academy of Sciences.<br class="">
Khabarovsk, Russia<br class="">
Web page: https://www.researchgate.net/profile/A_Chibisov<br class="">
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en<br class="">
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,<br class="">
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<br class="">
<br class="">
-- <br class="">
Best regards,<br class="">
Andrey Chibisov. Ph.D.<br class="">
Numerical method of mathematical physics Laboratory,<br class="">
Computational Center, Russian Academy of Sciences.<br class="">
Khabarovsk, Russia<br class="">
Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" class="">https://www.researchgate.net/profile/A_Chibisov</a><br class="">
<a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" class="">http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en</a><br class="">
<span id="cid:E76C75D1-E42B-40CA-9669-BF2E0ECAEC99@home"><Bulk relax Al2O3.cif></span>_______________________________________________<br class="">
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