Re: [Spglib-users] [SPAM] Re: why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry
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Re: [Spglib-users] [SPAM] Re: why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry?
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From: balabi <ba...@qq...> - 2017-11-07 13:27:33
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<div>Dear Togo,</div><div> Thank you so much. I will check that.</div><div><br></div><div>best regards</div>
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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 17:08</span>，<a class="mail-to" style="text-decoration:none;color:#2a83f2;" href="mailto:atz...@gm...">Atsushi Togo<atz...@gm...></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';">
You can read International tables for crystallography volume A.
<br>I have nothing to say more.
<br>
<br>Togo
<br>
<br>On Tue, Nov 7, 2017 at 5:54 PM, balabi <ba...@qq...> wrote:
<br>> Dear Togo,
<br>> Thank you so much for quick reply.
<br>> You got me confused. But according to wiki page
<br>> https://en.wikipedia.org/wiki/List_of_space_groups#List_of_Monoclinic
<br>> The graph clearly shows that monoclinic group has beta≠90. So I thought
<br>> this should imply that if beta=90, then the group can not be monoclinic.
<br>> I really don't know what is wrong with my logic?
<br>>
<br>> best regards
<br>>
<br>> On 11/7/2017 16:39，Atsushi Togo<atz...@gm...> wrote：
<br>>
<br>> Hi,
<br>>
<br>> Do you think if the lattice is orthorhombic, the space group type has
<br>> to be of orthorhombic? I don't think so.
<br>>
<br>> Togo
<br>>
<br>> On Tue, Nov 7, 2017 at 5:29 PM, balabi <ba...@qq...> wrote:
<br>>> Dear developers,
<br>>> I have a WTe2 monolayer structure which has alpha,beta,gamma all
<br>>> equals
<br>>> 90 degree. However, spglib gives space group 6, which is monoclinic. As
<br>>> far
<br>>> as I know, monoclinic has one angle not equal to 90 degree. So how could
<br>>> it
<br>>> be possible?
<br>>>
<br>>> below is script
<br>>>
<br>>> import sys
<br>>> import numpy as np
<br>>> import spglib
<br>>> test_cell=(np.array([[ 6.24900000000000e+00, 0.00000000000000e+00,
<br>>> 0.00000000000000e+00],
<br>>> [ 0.00000000000000e+00, 3.47700000000000e+00,
<br>>> 0.00000000000000e+00],
<br>>> [ 0, 0.00000000000000e+00,
<br>>> 1.91998000000000e+01]]), np.array([[ 0.65606 , 0.5 ,
<br>>> 0.392155],
<br>>> [ 0.15039 , 0. , 0.424309],
<br>>> [ 0.00392 , 0.5 , 0.575625],
<br>>> [ 0.5 , 0. , 0.607845],
<br>>> [ 0.75699 , 0. , 0.494495],
<br>>> [ 0.39741 , 0.5 , 0.505607]]), np.array([52, 52, 52, 52, 74,
<br>>> 74]))
<br>>> spglib.get_symmetry_dataset(test_cell,symprec=0.01)
<br>>>
<br>>> Is it a bug?
<br>>>
<br>>> best regards
<br>>>
<br>>>
<br>>> ------------------------------------------------------------------------------
<br>>> Check out the vibrant tech community on one of the world's most
<br>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
<br>>> _______________________________________________
<br>>> Spglib-users mailing list
<br>>> Spg...@li...
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<br>>>
<br>>
<br>>
<br>>
<br>> --
<br>> Atsushi Togo
<br>> Elements Strategy Initiative for Structural Materials, Kyoto university
<br>> E-mail: atz...@gm...
<br>>
<br>> ------------------------------------------------------------------------------
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<br>>
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<br>>
<br>
<br>
<br>
<br>--
<br>Atsushi Togo
<br>Elements Strategy Initiative for Structural Materials, Kyoto university
<br>E-mail: atz...@gm...
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