[Spglib-users] why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry?
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[Spglib-users] why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry?
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From: balabi <ba...@qq...> - 2017-11-07 08:29:49
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<div>Dear developers,</div><div> I have a WTe2 monolayer structure which has alpha,beta,gamma all equals 90 degree. However, spglib gives space group 6, which is monoclinic. As far as I know, monoclinic has one angle not equal to 90 degree. So how could it be possible?</div><div><br></div><div> below is script</div><div><div><br></div><div>import sys</div><div><span style="line-height: 1.7;">import numpy as np</span></div><div>import spglib</div></div><div><div>test_cell=(np.array([[ 6.24900000000000e+00, 0.00000000000000e+00,</div><div> 0.00000000000000e+00],</div><div> [ 0.00000000000000e+00, 3.47700000000000e+00,</div><div> 0.00000000000000e+00],</div><div> [ 0, 0.00000000000000e+00,</div><div> 1.91998000000000e+01]]), np.array([[ 0.65606 , 0.5 , 0.392155],</div><div> [ 0.15039 , 0. , 0.424309],</div><div> [ 0.00392 , 0.5 , 0.575625],</div><div> [ 0.5 , 0. , 0.607845],</div><div> [ 0.75699 , 0. , 0.494495],</div><div> [ 0.39741 , 0.5 , 0.505607]]), np.array([52, 52, 52, 52, 74, 74]))</div></div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
</div>spglib.get_symmetry_dataset(test_cell,symprec=0.01)
</div><div><br></div><div>Is it a bug?</div><div><br></div><div>best regards</div><style type="text/css">
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