-    KLEBELSBERGITE     -    Sb4O4(OH)2SO4

Theoretical atomic positions. Latice parameters 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:  29  Pca2_1 
Lattice parameters (Å):  5.7660  11.2740  14.8870 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  29  Pca2_1 
Lattice parameters (Å):  5.7660  11.2740  14.8870 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  68 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Sb:  0.4745  0.3682  0.2494 
Sb:  0.4077  0.0861  0.0977 
Sb:  0.1552  0.4078  0.4284 
Sb:  0.0699  0.1410  0.2694 
S:  0.6865  0.2662  0.5059 
O:  0.8622  0.2577  0.4331 
O:  0.6641  0.3912  0.5330 
O:  0.4647  0.2173  0.4756 
O:  0.7695  0.1961  0.5854 
O:  0.2681  0.4646  0.1803 
O:  0.3243  0.2032  0.1865 
O:  0.4323  0.4884  0.3644 
O:  0.1279  0.0083  0.1684 
O:  0.2961  0.0597  0.3401 
O:  0.2052  0.3118  0.3204 
H:  0.3420  0.5167  0.1351 
H:  0.3708  0.1110  0.3855 
Sb:  0.5255  0.6318  0.7494 
Sb:  0.5923  0.9139  0.5977 
Sb:  0.8448  0.5922  0.9284 
Sb:  0.9301  0.8590  0.7694 
S:  0.3135  0.7338  0.0059 
O:  0.1378  0.7423  0.9331 
O:  0.3359  0.6088  0.0330 
O:  0.5353  0.7827  0.9756 
O:  0.2305  0.8039  0.0854 
O:  0.7319  0.5354  0.6803 
O:  0.6757  0.7968  0.6865 
O:  0.5677  0.5116  0.8644 
O:  0.8721  0.9917  0.6684 
O:  0.7039  0.9403  0.8401 
O:  0.7948  0.6882  0.8204 
H:  0.6580  0.4833  0.6351 
H:  0.6292  0.8890  0.8855 
Sb:  0.9745  0.6318  0.2494 
Sb:  0.9077  0.9139  0.0977 
Sb:  0.6552  0.5922  0.4284 
Sb:  0.5699  0.8590  0.2694 
S:  0.1865  0.7338  0.5059 
O:  0.3622  0.7423  0.4331 
O:  0.1641  0.6088  0.5330 
O:  0.9647  0.7827  0.4756 
O:  0.2695  0.8039  0.5854 
O:  0.7681  0.5354  0.1803 
O:  0.8243  0.7968  0.1865 
O:  0.9323  0.5116  0.3644 
O:  0.6279  0.9917  0.1684 
O:  0.7961  0.9403  0.3401 
O:  0.7052  0.6882  0.3204 
H:  0.8420  0.4833  0.1351 
H:  0.8708  0.8890  0.3855 
Sb:  0.0255  0.3682  0.7494 
Sb:  0.0923  0.0861  0.5977 
Sb:  0.3448  0.4078  0.9284 
Sb:  0.4301  0.1410  0.7694 
S:  0.8135  0.2662  0.0059 
O:  0.6378  0.2577  0.9331 
O:  0.8359  0.3912  0.0330 
O:  0.0353  0.2173  0.9756 
O:  0.7305  0.1961  0.0854 
O:  0.2319  0.4646  0.6803 
O:  0.1757  0.2032  0.6865 
O:  0.0677  0.4884  0.8644 
O:  0.3721  0.0083  0.6684 
O:  0.2039  0.0597  0.8401 
O:  0.2948  0.3118  0.8204 
H:  0.1580  0.5167  0.6351 
H:  0.1292  0.1110  0.8855 
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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
A2
27
27
27
27
3.345e+38
0.3
4.599e+38
0.4
7.944e+38
0.6
5
A1
30
30
30
30
5.268e+39
4.2
9.641e+37
0.1
5.364e+39
4.2
6
B1/B2
31
31
33
31
4.820e+38
0.4
6.627e+38
0.5
1.145e+39
0.9
7
A1
35
35
35
36
1.015e+40
8.0
1.382e+39
1.1
1.153e+40
9.1
8
B1/B2
36
36
36
36
1.601e+40
12.6
2.201e+40
17.4
3.802e+40
30.0
9
A1
47
47
47
48
4.380e+39
3.5
3.206e+39
2.5
7.586e+39
6.0
10
B1/B2
48
49
48
48
3.798e+37
0.0
5.222e+37
0.0
9.019e+37
0.1
11
A2
51
51
51
51
7.332e+39
5.8
1.008e+40
7.9
1.741e+40
13.7
12
B1/B2
55
55
55
55
1.065e+39
0.8
1.464e+39
1.2
2.529e+39
2.0
13
A2
56
56
56
56
3.589e+39
2.8
4.935e+39
3.9
8.525e+39
6.7
14
B1/B2
58
58
58
58
1.249e+38
0.1
1.718e+38
0.1
2.967e+38
0.2
15
A1
60
60
60
60
1.806e+40
14.2
6.863e+38
0.5
1.875e+40
14.8
16
B1/B2
60
60
65
62
4.893e+38
0.4
6.728e+38
0.5
1.162e+39
0.9
17
A2
65
65
65
65
3.880e+39
3.1
5.335e+39
4.2
9.215e+39
7.3
18
B1/B2
66
66
67
66
3.073e+38
0.2
4.225e+38
0.3
7.297e+38
0.6
19
B1/B2
67
67
70
67
1.538e+39
1.2
2.114e+39
1.7
3.652e+39
2.9
20
A1
72
72
72
73
1.763e+38
0.1
6.355e+37
0.1
2.399e+38
0.2
21
A2
73
73
73
73
1.823e+39
1.4
2.575e+39
2.0
4.399e+39
3.5
22
B2
73
73
74
74
1.086e+39
0.9
1.425e+39
1.1
2.511e+39
2.0
23
A1
74
74
74
76
1.268e+39
1.0
8.164e+38
0.6
2.084e+39
1.6
24
A2
76
76
76
79
1.361e+37
0.0
1.871e+37
0.0
3.233e+37
0.0
25
B1/B2
79
79
80
80
1.745e+39
1.4
2.400e+39
1.9
4.145e+39
3.3
26
A2
81
81
81
81
8.160e+38
0.6
1.712e+38
0.1
9.873e+38
0.8
27
A1
81
81
81
82
2.365e+38
0.2
3.252e+38
0.3
5.617e+38
0.4
28
B1/B2
82
82
82
86
4.750e+37
0.0
6.531e+37
0.1
1.128e+38
0.1
29
B2
89
89
89
89
1.340e+39
1.1
1.842e+39
1.5
3.182e+39
2.5
30
B1
89
89
89
89
3.337e+38
0.3
4.588e+38
0.4
7.924e+38
0.6
31
A2
90
90
90
90
1.537e+39
1.2
2.113e+39
1.7
3.650e+39
2.9
32
B1/B2
91
91
93
91
2.307e+39
1.8
3.172e+39
2.5
5.480e+39
4.3
33
B1/B2
93
94
94
93
3.625e+38
0.3
4.984e+38
0.4
8.610e+38
0.7
34
B1/B2
94
96
96
94
1.793e+39
1.4
2.466e+39
1.9
4.259e+39
3.4
35
A1
96
97
97
97
1.960e+40
15.5
1.906e+39
1.5
2.151e+40
17.0
36
A2
97
98
99
97
4.419e+38
0.3
6.077e+38
0.5
1.050e+39
0.8
37
A1
100
100
100
100
1.787e+39
1.4
1.959e+37
0.0
1.806e+39
1.4
38
B1/B2
100
101
100
100
6.808e+38
0.5
9.362e+38
0.7
1.617e+39
1.3
39
A2
101
104
101
101
2.837e+39
2.2
3.900e+39
3.1
6.737e+39
5.3
40
B1/B2
104
104
107
104
2.183e+39
1.7
3.002e+39
2.4
5.186e+39
4.1
41
B1/B2
108
108
109
108
3.833e+39
3.0
5.270e+39
4.2
9.103e+39
7.2
42
A2
109
109
110
109
2.213e+39
1.7
3.042e+39
2.4
5.255e+39
4.1
43
B1/B2
110
111
111
110
1.115e+37
0.0
1.533e+37
0.0
2.648e+37
0.0
44
A1
111
112
112
112
8.147e+38
0.6
2.469e+38
0.2
1.062e+39
0.8
45
A1
112
112
112
114
1.145e+40
9.0
3.852e+39
3.0
1.531e+40
12.1
46
B1/B2
114
114
118
118
3.176e+39
2.5
4.368e+39
3.4
7.544e+39
5.9
47
A2
118
118
121
122
1.757e+39
1.4
2.416e+39
1.9
4.173e+39
3.3
48
B1/B2
122
122
123
122
8.388e+38
0.7
1.153e+39
0.9
1.992e+39
1.6
49
B1/B2
123
123
125
123
2.816e+39
2.2
3.872e+39
3.1
6.688e+39
5.3
50
A1
125
125
129
126
1.744e+40
13.8
9.284e+38
0.7
1.837e+40
14.5
51
B1/B2
129
130
131
129
7.790e+38
0.6
1.071e+39
0.8
1.850e+39
1.5
52
A2
131
131
133
131
1.764e+39
1.4
2.425e+39
1.9
4.189e+39
3.3
53
A1
136
136
136
138
6.006e+39
4.7
1.150e+39
0.9
7.156e+39
5.6
54
A2
139
139
139
139
6.224e+37
0.0
8.558e+37
0.1
1.478e+38
0.1
55
A1
142
142
142
143
2.892e+40
22.8
3.708e+38
0.3
2.929e+40
23.1
56
B1/B2
143
143
143
144
2.304e+39
1.8
3.167e+39
2.5
5.471e+39
4.3
57
B1/B2
144
148
144
147
3.806e+38
0.3
5.233e+38
0.4
9.039e+38
0.7
58
B1/B2
148
148
148
148
3.734e+39
2.9
5.134e+39
4.0
8.868e+39
7.0
59
B1/B2
154
154
155
154
2.395e+38
0.2
3.293e+38
0.3
5.688e+38
0.4
60
A2
159
159
159
159
1.700e+39
1.3
2.337e+39
1.8
4.036e+39
3.2
61
B1/B2
162
167
162
162
3.204e+38
0.3
4.406e+38
0.3
7.610e+38
0.6
62
A1
167
171
167
167
1.624e+40
12.8
4.733e+38
0.4
1.671e+40
13.2
63
A1
173
173
173
173
1.832e+39
1.4
3.340e+38
0.3
2.166e+39
1.7
64
B1/B2
174
174
174
174
8.979e+37
0.1
1.235e+38
0.1
2.133e+38
0.2
65
A2
174
174
174
174
6.133e+39
4.8
8.481e+39
6.7
1.461e+40
11.5
66
B2
174
178
175
174
3.853e+38
0.3
4.810e+38
0.4
8.662e+38
0.7
67
A1
178
179
178
181
1.666e+39
1.3
1.244e+39
1.0
2.910e+39
2.3
68
A2
181
181
181
181
5.829e+38
0.5
6.699e+38
0.5
1.253e+39
1.0
69
B2
181
181
185
185
1.198e+39
0.9
1.779e+39
1.4
2.978e+39
2.3
70
B1/B2
185
185
188
189
6.162e+38
0.5
8.473e+38
0.7
1.463e+39
1.2
71
B1
191
191
191
191
2.322e+40
18.3
8.204e+39
6.5
3.142e+40
24.8
72
B2
191
191
191
192
6.570e+39
5.2
9.034e+39
7.1
1.560e+40
12.3
73
B1/B2
192
193
192
193
8.823e+38
0.7
1.213e+39
1.0
2.095e+39
1.7
74
A2
193
199
193
193
2.678e+39
2.1
3.682e+39
2.9
6.360e+39
5.0
75
A1
201
201
201
203
8.509e+40
67.1
2.525e+39
2.0
8.762e+40
69.1
76
B1/B2
206
208
206
206
3.120e+39
2.5
4.290e+39
3.4
7.409e+39
5.8
77
A2
208
209
208
208
4.588e+37
0.0
6.308e+37
0.0
1.090e+38
0.1
78
B1/B2
209
214
210
209
2.421e+38
0.2
3.329e+38
0.3
5.749e+38
0.5
79
A2
214
215
214
214
2.537e+39
2.0
3.488e+39
2.8
6.025e+39
4.8
80
B1/B2
215
217
218
215
6.901e+38
0.5
9.489e+38
0.7
1.639e+39
1.3
81
A1
219
219
219
220
4.641e+40
36.6
3.151e+37
0.0
4.644e+40
36.6
82
B1/B2
221
221
221
221
3.709e+38
0.3
5.100e+38
0.4
8.809e+38
0.7
83
A2
222
222
222
222
1.271e+40
10.0
1.747e+40
13.8
3.018e+40
23.8
84
B1/B2
223
223
223
223
1.387e+38
0.1
1.908e+38
0.2
3.295e+38
0.3
85
B1/B2
223
224
224
223
8.737e+37
0.1
1.201e+38
0.1
2.075e+38
0.2
86
A1
224
225
229
225
7.971e+39
6.3
1.027e+39
0.8
8.998e+39
7.1
87
B1/B2
239
239
239
239
1.471e+39
1.2
2.023e+39
1.6
3.494e+39
2.8
88
A2
243
243
243
243
4.594e+39
3.6
6.317e+39
5.0
1.091e+40
8.6
89
B1/B2
243
244
243
243
4.639e+38
0.4
6.378e+38
0.5
1.102e+39
0.9
90
A1
244
244
244
245
9.444e+39
7.4
1.449e+38
0.1
9.589e+39
7.6
91
A1
269
269
269
273
5.666e+38
0.4
1.683e+38
0.1
7.350e+38
0.6
92
B1/B2
273
273
273
273
8.158e+37
0.1
1.122e+38
0.1
1.937e+38
0.2
93
A2
277
277
277
277
1.224e+38
0.1
1.684e+38
0.1
2.908e+38
0.2
94
B1/B2
280
280
280
280
3.028e+38
0.2
4.164e+38
0.3
7.192e+38
0.6
95
B1/B2
303
303
305
303
3.458e+37
0.0
4.755e+37
0.0
8.214e+37
0.1
96
A2
305
305
309
305
3.213e+38
0.3
4.418e+38
0.3
7.630e+38
0.6
97
A1
309
309
312
309
5.107e+40
40.3
6.343e+38
0.5
5.171e+40
40.8
98
B1/B2
312
312
313
312
1.570e+37
0.0
2.159e+37
0.0
3.729e+37
0.0
99
A2
313
313
313
313
3.474e+37
0.0
4.776e+37
0.0
8.250e+37
0.1
100
B1/B2
313
313
319
313
3.710e+38
0.3
5.101e+38
0.4
8.811e+38
0.7
101
A2
321
321
321
321
1.542e+38
0.1
2.120e+38
0.2
3.663e+38
0.3
102
B1/B2
324
324
325
324
5.253e+38
0.4
7.223e+38
0.6
1.248e+39
1.0
103
A1
325
325
327
326
6.933e+38
0.5
2.578e+37
0.0
7.191e+38
0.6
104
B1/B2
327
336
329
327
1.281e+38
0.1
1.761e+38
0.1
3.042e+38
0.2
105
B1/B2
372
372
374
372
2.138e+38
0.2
2.940e+38
0.2
5.077e+38
0.4
106
A2
374
374
386
374
7.213e+38
0.6
9.917e+38
0.8
1.713e+39
1.4
107
A1
386
386
388
390
1.726e+39
1.4
1.192e+39
0.9
2.917e+39
2.3
108
B1/B2
390
392
390
390
9.097e+38
0.7
1.251e+39
1.0
2.161e+39
1.7
109
A2
392
393
392
392
4.398e+39
3.5
6.048e+39
4.8
1.045e+40
8.2
110
B1/B2
394
394
396
394
3.028e+39
2.4
4.164e+39
3.3
7.192e+39
5.7
111
A1
410
410
410
411
5.088e+39
4.0
4.027e+38
0.3
5.491e+39
4.3
112
B1/B2
411
411
411
416
1.625e+38
0.1
2.234e+38
0.2
3.859e+38
0.3
113
B1/B2
419
419
422
419
1.940e+39
1.5
2.667e+39
2.1
4.606e+39
3.6
114
A2
422
422
425
422
5.629e+36
0.0
7.740e+36
0.0
1.337e+37
0.0
115
B1/B2
429
430
429
429
2.016e+39
1.6
2.772e+39
2.2
4.788e+39
3.8
116
A1
430
430
430
430
7.210e+39
5.7
1.421e+39
1.1
8.631e+39
6.8
117
A1
432
432
432
435
1.783e+39
1.4
1.200e+39
0.9
2.983e+39
2.4
118
A2
435
435
435
438
1.485e+39
1.2
2.041e+39
1.6
3.526e+39
2.8
119
B1/B2
438
438
444
440
6.041e+35
0.0
8.306e+35
0.0
1.435e+36
0.0
120
B1/B2
446
446
446
446
3.268e+38
0.3
4.493e+38
0.4
7.761e+38
0.6
121
B1/B2
459
464
459
459
1.460e+38
0.1
2.007e+38
0.2
3.467e+38
0.3
122
A1
464
469
464
464
1.646e+40
13.0
2.717e+38
0.2
1.674e+40
13.2
123
A2
469
470
469
469
1.411e+39
1.1
1.940e+39
1.5
3.351e+39
2.6
124
B1/B2
470
482
478
470
8.015e+39
6.3
1.102e+40
8.7
1.904e+40
15.0
125
A1
482
482
482
484
1.040e+41
82.0
3.675e+38
0.3
1.043e+41
82.3
126
B1/B2
484
484
485
485
4.138e+39
3.3
5.690e+39
4.5
9.828e+39
7.7
127
A2
485
485
487
487
9.542e+36
0.0
1.312e+37
0.0
2.266e+37
0.0
128
B1/B2
487
521
544
487
3.995e+38
0.3
5.493e+38
0.4
9.488e+38
0.7
129
A2
545
545
545
545
2.281e+38
0.2
3.137e+38
0.2
5.418e+38
0.4
130
B1/B2
545
545
549
545
1.434e+39
1.1
1.972e+39
1.6
3.406e+39
2.7
131
A2
564
564
564
564
1.583e+40
12.5
2.176e+40
17.2
3.759e+40
29.6
132
B1/B2
567
567
567
567
1.873e+39
1.5
2.576e+39
2.0
4.449e+39
3.5
133
A1
568
568
568
568
2.704e+40
21.3
2.100e+38
0.2
2.725e+40
21.5
134
B1/B2
571
571
571
571
2.110e+38
0.2
2.901e+38
0.2
5.011e+38
0.4
135
B1/B2
571
571
572
571
1.239e+39
1.0
1.704e+39
1.3
2.943e+39
2.3
136
A1
573
573
573
575
1.271e+40
10.0
1.334e+39
1.1
1.405e+40
11.1
137
A2
575
575
575
576
1.966e+39
1.6
2.704e+39
2.1
4.670e+39
3.7
138
B1/B2
576
577
576
580
1.200e+39
0.9
1.650e+39
1.3
2.850e+39
2.2
139
A1
581
581
581
582
2.173e+40
17.1
4.903e+39
3.9
2.663e+40
21.0
140
A2
582
582
582
582
6.072e+37
0.0
9.228e+37
0.1
1.530e+38
0.1
141
B2
582
582
584
584
2.910e+37
0.0
3.122e+37
0.0
6.032e+37
0.0
142
B1/B2
584
590
588
586
1.416e+39
1.1
1.947e+39
1.5
3.363e+39
2.7
143
B1/B2
590
593
590
590
6.122e+38
0.5
8.417e+38
0.7
1.454e+39
1.1
144
A1
593
596
593
596
9.398e+39
7.4
2.483e+38
0.2
9.646e+39
7.6
145
A1
596
598
596
598
6.860e+40
54.1
2.166e+39
1.7
7.076e+40
55.8
146
A2
598
598
598
598
5.436e+39
4.3
7.475e+39
5.9
1.291e+40
10.2
147
B1
598
599
598
598
3.878e+37
0.0
5.332e+37
0.0
9.209e+37
0.1
148
B1/B2
599
600
600
599
9.250e+37
0.1
1.272e+38
0.1
2.197e+38
0.2
149
A1
600
603
601
600
7.442e+40
58.7
1.534e+39
1.2
7.596e+40
59.9
150
B1/B2
605
605
605
605
7.019e+38
0.6
9.652e+38
0.8
1.667e+39
1.3
151
A1
605
611
605
611
2.524e+39
2.0
1.280e+39
1.0
3.803e+39
3.0
152
A2
611
613
611
614
9.720e+37
0.1
1.336e+38
0.1
2.308e+38
0.2
153
B1/B2
614
614
620
620
3.623e+38
0.3
4.982e+38
0.4
8.606e+38
0.7
154
B1/B2
620
620
620
620
1.626e+37
0.0
2.235e+37
0.0
3.861e+37
0.0
155
B1/B2
620
620
625
624
5.615e+37
0.0
7.721e+37
0.1
1.334e+38
0.1
156
A1
625
625
625
625
6.431e+39
5.1
3.060e+37
0.0
6.462e+39
5.1
157
A2
625
625
627
633
1.683e+37
0.0
2.315e+37
0.0
3.998e+37
0.0
158
B1/B2
633
638
633
638
1.746e+38
0.1
2.400e+38
0.2
4.146e+38
0.3
159
A2
641
641
641
641
6.116e+39
4.8
8.409e+39
6.6
1.453e+40
11.5
160
A1
642
642
642
643
9.873e+39
7.8
1.168e+39
0.9
1.104e+40
8.7
161
B1/B2
643
643
643
654
1.143e+39
0.9
1.572e+39
1.2
2.714e+39
2.1
162
B1/B2
657
657
659
657
5.195e+39
4.1
7.143e+39
5.6
1.234e+40
9.7
163
B1/B2
663
669
663
663
5.114e+38
0.4
7.032e+38
0.6
1.215e+39
1.0
164
A2
670
670
670
670
165
A1
673
673
673
675
6.128e+39
4.8
6.736e+38
0.5
6.802e+39
5.4
166
A2
675
675
675
684
2.012e+36
0.0
2.767e+36
0.0
4.779e+36
0.0
167
B1/B2
684
684
685
686
7.075e+38
0.6
9.728e+38
0.8
1.680e+39
1.3
168
B1/B2
692
692
692
692
1.611e+38
0.1
2.216e+38
0.2
3.827e+38
0.3
169
A2
705
705
705
705
1.291e+39
1.0
1.775e+39
1.4
3.065e+39
2.4
170
B1/B2
711
711
712
711
1.144e+39
0.9
1.574e+39
1.2
2.718e+39
2.1
171
A1
725
725
725
725
1.081e+37
0.0
1.487e+37
0.0
2.568e+37
0.0
172
B1
725
726
725
728
3.361e+40
26.5
3.064e+39
2.4
3.667e+40
28.9
173
B1/B2
929
930
929
929
5.610e+38
0.4
7.714e+38
0.6
1.332e+39
1.1
174
A1
930
937
930
931
1.029e+40
8.1
2.677e+38
0.2
1.056e+40
8.3
175
B1/B2
938
938
939
938
4.553e+39
3.6
6.260e+39
4.9
1.081e+40
8.5
176
A2
939
939
942
939
1.048e+39
0.8
1.441e+39
1.1
2.490e+39
2.0
177
A1
945
945
945
947
1.264e+41
99.7
4.240e+38
0.3
1.268e+41
100.0
178
B1/B2
947
949
947
948
4.669e+37
0.0
6.419e+37
0.1
1.109e+38
0.1
179
A2
970
970
970
970
5.837e+38
0.5
8.026e+38
0.6
1.386e+39
1.1
180
B1/B2
973
973
981
973
1.323e+38
0.1
1.819e+38
0.1
3.142e+38
0.2
181
A1
986
986
986
986
9.068e+38
0.7
4.151e+38
0.3
1.322e+39
1.0
182
B1/B2
986
987
986
986
4.455e+38
0.4
6.126e+38
0.5
1.058e+39
0.8
183
B1/B2
987
987
987
987
5.393e+37
0.0
7.415e+37
0.1
1.281e+38
0.1
184
A2
987
987
987
987
1.865e+39
1.5
2.565e+39
2.0
4.431e+39
3.5
185
B1/B2
1000
1000
1005
1000
4.904e+38
0.4
6.742e+38
0.5
1.165e+39
0.9
186
A2
1005
1005
1015
1005
8.372e+39
6.6
1.151e+40
9.1
1.988e+40
15.7
187
A1
1016
1016
1016
1052
1.531e+40
12.1
7.102e+38
0.6
1.602e+40
12.6
188
B1/B2
1052
1053
1052
1052
1.627e+40
12.8
2.237e+40
17.6
3.864e+40
30.5
189
B1/B2
1067
1068
1067
1067
8.398e+38
0.7
1.155e+39
0.9
1.994e+39
1.6
190
A1
1068
1070
1068
1068
3.749e+40
29.6
1.072e+39
0.8
3.856e+40
30.4
191
A2
1070
1071
1070
1070
4.941e+38
0.4
6.794e+38
0.5
1.174e+39
0.9
192
B1/B2
1071
1087
1074
1071
1.417e+39
1.1
1.949e+39
1.5
3.366e+39
2.7
193
B1/B2
1125
1125
1126
1125
6.292e+37
0.0
8.652e+37
0.1
1.494e+38
0.1
194
A2
1126
1126
1129
1126
3.667e+39
2.9
5.042e+39
4.0
8.710e+39
6.9
195
B1/B2
1129
1131
1131
1129
4.499e+38
0.4
6.186e+38
0.5
1.069e+39
0.8
196
A1
1131
1147
1140
1132
1.167e+40
9.2
6.991e+39
5.5
1.866e+40
14.7
197
A1
3302
3302
3302
3305
3.210e+40
25.3
2.158e+39
1.7
3.426e+40
27.0
198
A2
3305
3305
3305
3307
1.107e+39
0.9
1.522e+39
1.2
2.629e+39
2.1
199
B1/B2
3307
3307
3311
3312
9.686e+39
7.6
1.332e+40
10.5
2.300e+40
18.1
200
B1/B2
3313
3313
3313
3313
5.462e+37
0.0
7.511e+37
0.1
1.297e+38
0.1
201
B1/B2
3330
3330
3331
3330
1.221e+40
9.6
1.678e+40
13.2
2.899e+40
22.9
202
A2
3331
3331
3332
3331
1.399e+37
0.0
1.923e+37
0.0
3.322e+37
0.0
203
A1
3333
3333
3333
3340
6.008e+40
47.4
1.410e+39
1.1
6.148e+40
48.5
204
B1/B2
3340
3343
3340
3340
5.739e+39
4.5
7.891e+39
6.2
1.363e+40
10.7
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.