[Spglib-users] [SPAM] Re: why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry?

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<div>Dear Togo,</div><div>&nbsp; &nbsp; Thank you so much for quick reply.</div><div>&nbsp; &nbsp; You got me confused. But according to wiki page&nbsp;<a href="https://en.wikipedia.org/wiki/List_of_space_groups#List_of_Monoclinic" _src="https://en.wikipedia.org/wiki/List_of_space_groups#List_of_Monoclinic" style="line-height: 1.7;">https://en.wikipedia.org/wiki/List_of_space_groups#List_of_Monoclinic</a></div><div>&nbsp; &nbsp; The graph clearly shows that monoclinic group has beta≠90. So I thought this should imply that if beta=90, then the group can not be monoclinic.</div><div>&nbsp; &nbsp; I really don't know what is wrong with my logic?</div><div><br></div><div>best regards</div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;">                </font>

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    <div style="font-size:14px;line-height:1.5;word-break:break-all;margin-left:10px;margin-right:10px">On <span class="mail-date">11/7/2017 16:39</span>，<a class="mail-to" style="text-decoration:none;color:#2a83f2;" href="mailto:atz...@gm...">Atsushi Togo&lt;atz...@gm...&gt;</a> wrote： </div>
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<blockquote id="ntes-pcmail-quote" style="margin: 0; padding: 0; font-size: 14px; font-family: '微软雅黑';">
Hi,
<br>
<br>Do&nbsp;you&nbsp;think&nbsp;if&nbsp;the&nbsp;lattice&nbsp;is&nbsp;orthorhombic,&nbsp;the&nbsp;space&nbsp;group&nbsp;type&nbsp;has
<br>to&nbsp;be&nbsp;of&nbsp;orthorhombic?&nbsp;I&nbsp;don't&nbsp;think&nbsp;so.
<br>
<br>Togo
<br>
<br>On&nbsp;Tue,&nbsp;Nov&nbsp;7,&nbsp;2017&nbsp;at&nbsp;5:29&nbsp;PM,&nbsp;balabi&nbsp;&lt;ba...@qq...&gt;&nbsp;wrote:
<br>&gt;&nbsp;Dear&nbsp;developers,
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;I&nbsp;have&nbsp;a&nbsp;WTe2&nbsp;monolayer&nbsp;structure&nbsp;which&nbsp;has&nbsp;alpha,beta,gamma&nbsp;all&nbsp;equals
<br>&gt;&nbsp;90&nbsp;degree.&nbsp;However,&nbsp;spglib&nbsp;gives&nbsp;space&nbsp;group&nbsp;6,&nbsp;which&nbsp;is&nbsp;monoclinic.&nbsp;As&nbsp;far
<br>&gt;&nbsp;as&nbsp;I&nbsp;know,&nbsp;monoclinic&nbsp;has&nbsp;one&nbsp;angle&nbsp;not&nbsp;equal&nbsp;to&nbsp;90&nbsp;degree.&nbsp;So&nbsp;how&nbsp;could&nbsp;it
<br>&gt;&nbsp;be&nbsp;possible?
<br>&gt;
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;below&nbsp;is&nbsp;script
<br>&gt;
<br>&gt;&nbsp;import&nbsp;sys
<br>&gt;&nbsp;import&nbsp;numpy&nbsp;as&nbsp;np
<br>&gt;&nbsp;import&nbsp;spglib
<br>&gt;&nbsp;test_cell=(np.array([[&nbsp;&nbsp;6.24900000000000e+00,&nbsp;&nbsp;&nbsp;0.00000000000000e+00,
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.00000000000000e+00],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;&nbsp;0.00000000000000e+00,&nbsp;&nbsp;&nbsp;3.47700000000000e+00,
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.00000000000000e+00],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0,&nbsp;&nbsp;&nbsp;0.00000000000000e+00,
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1.91998000000000e+01]]),&nbsp;np.array([[&nbsp;0.65606&nbsp;,&nbsp;&nbsp;0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,
<br>&gt;&nbsp;0.392155],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0.15039&nbsp;,&nbsp;&nbsp;0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.424309],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0.00392&nbsp;,&nbsp;&nbsp;0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.575625],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.607845],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0.75699&nbsp;,&nbsp;&nbsp;0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.494495],
<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;[&nbsp;0.39741&nbsp;,&nbsp;&nbsp;0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;,&nbsp;&nbsp;0.505607]]),&nbsp;np.array([52,&nbsp;52,&nbsp;52,&nbsp;52,&nbsp;74,
<br>&gt;&nbsp;74]))
<br>&gt;&nbsp;spglib.get_symmetry_dataset(test_cell,symprec=0.01)
<br>&gt;
<br>&gt;&nbsp;Is&nbsp;it&nbsp;a&nbsp;bug?
<br>&gt;
<br>&gt;&nbsp;best&nbsp;regards
<br>&gt;
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<br>
<br>
<br>--&nbsp;
<br>Atsushi&nbsp;Togo
<br>Elements&nbsp;Strategy&nbsp;Initiative&nbsp;for&nbsp;Structural&nbsp;Materials,&nbsp;Kyoto&nbsp;university
<br>E-mail:&nbsp;atz...@gm...
<br>
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