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>Theoretical atomic positions. Lattice paramters fixed as in AMCSD< 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  9.3270  13.5630  6.5900 
Angles (°):  90.0  106.46  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  9.3270  13.5630  6.5900 
Angles (°):  90  106.46  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

As:  0.1724  0.9154  0.7913 
As:  0.3989  0.1301  0.8404 
As:  0.3247  0.0951  0.1799 
As:  0.0119  0.0729  0.7246 
S:  0.3795  0.9753  0.7132 
S:  0.2808  0.9318  0.1427 
S:  0.1726  0.1731  0.6267 
S:  0.0735  0.1302  0.0577 
As:  0.3276  0.4154  0.7087 
As:  0.1011  0.6301  0.6596 
As:  0.1753  0.5951  0.3201 
As:  0.4881  0.5729  0.7754 
S:  0.1205  0.4753  0.7868 
S:  0.2192  0.4318  0.3573 
S:  0.3274  0.6731  0.8733 
S:  0.4265  0.6302  0.4423 
As:  0.8276  0.0846  0.2087 
As:  0.6011  0.8699  0.1596 
As:  0.6753  0.9049  0.8201 
As:  0.9881  0.9271  0.2754 
S:  0.6205  0.0247  0.2868 
S:  0.7192  0.0682  0.8573 
S:  0.8274  0.8269  0.3733 
S:  0.9265  0.8698  0.9423 
As:  0.6724  0.5846  0.2913 
As:  0.8989  0.3699  0.3404 
As:  0.8247  0.4049  0.6799 
As:  0.5119  0.4271  0.2246 
S:  0.8795  0.5247  0.2132 
S:  0.7808  0.5682  0.6427 
S:  0.6726  0.3269  0.1267 
S:  0.5735  0.3698  0.5577 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

  
Nx:  Ny:  Nz:    
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
-14
-10
-13
-12
2
-9
-7
-9
-5
3
-2
-2
-2
-2
4
12
13
14
13
5
17
19
17
17
6
20
24
24
24
7
24
30
26
30
3.579e+40
6.7
2.183e+40
4.1
5.763e+40
10.9
8
30
32
31
35
1.249e+40
2.4
9.315e+39
1.8
2.181e+40
4.1
9
38
38
38
38
1.185e+40
2.2
1.044e+40
2.0
2.229e+40
4.2
10
42
42
42
42
2.576e+40
4.9
1.739e+40
3.3
4.315e+40
8.1
11
43
43
45
43
1.409e+38
0.0
1.120e+38
0.0
2.529e+38
0.0
12
46
47
47
47
6.321e+36
0.0
8.692e+36
0.0
1.501e+37
0.0
13
47
47
49
49
3.733e+39
0.7
2.927e+39
0.6
6.659e+39
1.3
14
49
49
49
50
1.156e+40
2.2
9.367e+39
1.8
2.093e+40
3.9
15
62
62
62
62
2.675e+39
0.5
3.627e+39
0.7
6.302e+39
1.2
16
63
63
63
63
2.188e+37
0.0
1.166e+37
0.0
3.354e+37
0.0
17
63
63
64
64
6.401e+36
0.0
2.134e+36
0.0
8.534e+36
0.0
18
64
64
65
65
2.975e+40
5.6
1.773e+40
3.3
4.748e+40
9.0
19
71
71
71
71
20
71
75
73
73
21
75
75
75
75
1.197e+39
0.2
1.418e+39
0.3
2.614e+39
0.5
22
75
80
75
75
8.638e+39
1.6
2.009e+39
0.4
1.065e+40
2.0
23
99
99
99
99
1.776e+39
0.3
2.795e+39
0.5
4.571e+39
0.9
24
100
100
100
100
4.443e+39
0.8
3.617e+39
0.7
8.060e+39
1.5
25
121
124
122
123
5.373e+37
0.0
6.244e+37
0.0
1.162e+38
0.0
26
124
124
124
124
1.385e+40
2.6
2.149e+40
4.1
3.534e+40
6.7
27
124
125
125
124
1.684e+38
0.0
1.275e+38
0.0
2.959e+38
0.1
28
125
127
127
125
1.550e+40
2.9
1.276e+40
2.4
2.826e+40
5.3
29
133
133
133
133
1.460e+40
2.8
9.116e+39
1.7
2.372e+40
4.5
30
137
137
137
137
9.384e+39
1.8
7.192e+39
1.4
1.658e+40
3.1
31
144
144
144
144
32
145
145
145
145
33
161
161
161
161
3.694e+40
7.0
2.782e+40
5.2
6.476e+40
12.2
34
162
162
162
162
9.014e+40
17.0
4.607e+40
8.7
1.362e+41
25.7
35
164
164
165
166
36
167
167
170
170
37
170
170
171
170
2.048e+40
3.9
2.025e+40
3.8
4.074e+40
7.7
38
171
171
172
171
3.885e+39
0.7
3.024e+39
0.6
6.909e+39
1.3
39
174
175
174
174
3.500e+36
0.0
2.586e+36
0.0
6.087e+36
0.0
40
175
175
175
175
41
177
177
177
177
2.910e+39
0.5
3.792e+39
0.7
6.702e+39
1.3
42
179
179
179
179
2.662e+40
5.0
1.968e+40
3.7
4.630e+40
8.7
43
179
180
180
179
44
180
181
185
185
45
186
186
186
186
7.393e+37
0.0
7.149e+37
0.0
1.454e+38
0.0
46
186
186
187
187
1.794e+40
3.4
9.300e+39
1.8
2.724e+40
5.1
47
187
187
187
187
1.432e+40
2.7
1.884e+40
3.6
3.315e+40
6.3
48
187
187
189
195
4.321e+36
0.0
5.246e+36
0.0
9.567e+36
0.0
49
201
202
202
202
50
202
202
202
202
3.104e+39
0.6
6.866e+38
0.1
3.791e+39
0.7
51
202
202
203
202
52
203
203
203
204
2.756e+39
0.5
3.865e+39
0.7
6.621e+39
1.2
53
208
208
208
208
54
208
208
208
209
55
210
210
210
210
1.655e+41
31.2
1.120e+40
2.1
1.767e+41
33.3
56
212
212
212
212
5.208e+39
1.0
8.584e+39
1.6
1.379e+40
2.6
57
215
215
215
215
2.860e+40
5.4
6.489e+39
1.2
3.509e+40
6.6
58
216
216
216
216
5.202e+39
1.0
3.179e+39
0.6
8.382e+39
1.6
59
218
219
219
220
60
220
227
222
225
61
231
232
231
231
62
232
233
240
238
63
243
243
243
244
4.632e+39
0.9
4.958e+39
0.9
9.591e+39
1.8
64
244
244
244
244
9.550e+39
1.8
1.279e+40
2.4
2.234e+40
4.2
65
279
279
279
279
4.494e+41
84.7
8.095e+40
15.3
5.304e+41
100.0
66
280
280
280
280
3.617e+40
6.8
1.333e+40
2.5
4.950e+40
9.3
67
293
293
293
293
68
293
309
293
293
69
315
315
315
315
3.089e+39
0.6
4.168e+39
0.8
7.257e+39
1.4
70
315
315
315
315
2.929e+39
0.6
2.604e+39
0.5
5.533e+39
1.0
71
318
318
318
318
6.158e+39
1.2
6.922e+39
1.3
1.308e+40
2.5
72
319
319
319
319
7.116e+39
1.3
1.143e+40
2.2
1.855e+40
3.5
73
321
321
321
321
74
321
322
321
321
75
323
323
323
323
76
323
326
324
323
77
327
327
327
327
4.263e+40
8.0
9.900e+39
1.9
5.253e+40
9.9
78
328
328
328
328
9.688e+39
1.8
6.701e+39
1.3
1.639e+40
3.1
79
328
329
328
329
1.313e+37
0.0
8.234e+36
0.0
2.136e+37
0.0
80
329
336
335
338
81
339
339
339
339
1.544e+39
0.3
7.488e+37
0.0
1.619e+39
0.3
82
339
340
340
340
3.261e+41
61.5
1.596e+40
3.0
3.421e+41
64.5
83
340
341
341
341
7.834e+37
0.0
5.260e+36
0.0
8.360e+37
0.0
84
341
342
341
345
5.505e+39
1.0
7.102e+39
1.3
1.261e+40
2.4
85
349
349
349
350
86
350
352
350
351
87
353
353
353
353
3.006e+40
5.7
4.943e+39
0.9
3.500e+40
6.6
88
355
355
355
355
1.056e+40
2.0
1.382e+40
2.6
2.438e+40
4.6
89
357
357
358
358
90
358
358
359
359
1.324e+40
2.5
1.664e+40
3.1
2.989e+40
5.6
91
359
360
360
360
92
360
361
361
361
2.333e+39
0.4
3.576e+39
0.7
5.909e+39
1.1
93
361
361
361
361
94
361
363
363
363
95
363
363
363
363
5.559e+39
1.0
1.301e+39
0.2
6.860e+39
1.3
96
363
374
372
377
1.967e+39
0.4
1.408e+39
0.3
3.375e+39
0.6
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.