-    TRABZONITE     -    Ca4[Si3O9(OH)]OH

Theoretical atomic positions. Lattice 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:  40  Ama2 
Lattice parameters (Å):  20.5805  10.3240  9.1053 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  40  Ama2 
Lattice parameters (Å):  20.5460  6.8906  6.8906 
Angles (°):  97.43  90  90 

Cell contents: 

Number of atoms:  80 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.3538  0.1606  0.9608 
Ca:  0.3627  0.5341  0.3455 
Ca:  0.2500  0.8607  0.6199 
Ca:  0.5000  0.6233  0.6233 
Ca:  0.2500  0.7819  0.1150 
Ca:  0.5000  0.2159  0.2159 
Si:  0.3730  0.6402  0.8759 
Si:  0.4964  0.1172  0.6885 
Si:  0.3740  0.0521  0.4472 
O:  0.4748  0.5684  0.2832 
O:  0.4642  0.1877  0.8937 
O:  0.4418  0.9863  0.5475 
O:  0.4471  0.7103  0.9501 
O:  0.3896  0.1927  0.2861 
O:  0.3372  0.5116  0.0217 
O:  0.3305  0.8647  0.3756 
O:  0.3279  0.8290  0.8616 
O:  0.3876  0.5167  0.6652 
O:  0.3324  0.1852  0.6236 
O:  0.2500  0.1225  0.0891 
O:  0.2500  0.5352  0.4341 
H:  0.3530  0.3280  0.6457 
H:  0.2500  0.2267  0.1988 
H:  0.2500  0.4268  0.5122 
Ca:  0.6462  0.9608  0.1606 
Ca:  0.6373  0.3455  0.5341 
Ca:  0.7500  0.6199  0.8607 
Ca:  0.7500  0.1150  0.7819 
Si:  0.6270  0.8759  0.6402 
Si:  0.5036  0.6885  0.1172 
Si:  0.6260  0.4472  0.0521 
O:  0.5252  0.2832  0.5684 
O:  0.5358  0.8937  0.1877 
O:  0.5582  0.5475  0.9863 
O:  0.5529  0.9501  0.7103 
O:  0.6104  0.2861  0.1927 
O:  0.6628  0.0217  0.5116 
O:  0.6695  0.3756  0.8647 
O:  0.6721  0.8616  0.8290 
O:  0.6124  0.6652  0.5167 
O:  0.6676  0.6236  0.1852 
O:  0.7500  0.0891  0.1225 
O:  0.7500  0.4341  0.5352 
H:  0.6470  0.6457  0.3280 
H:  0.7500  0.1988  0.2267 
H:  0.7500  0.5122  0.4268 
Ca:  0.8538  0.9608  0.1606 
Ca:  0.8627  0.3455  0.5341 
Ca:  0.0000  0.6233  0.6233 
Ca:  0.0000  0.2159  0.2159 
Si:  0.8730  0.8759  0.6402 
Si:  0.9964  0.6885  0.1172 
Si:  0.8740  0.4472  0.0521 
O:  0.9748  0.2832  0.5684 
O:  0.9642  0.8937  0.1877 
O:  0.9418  0.5475  0.9863 
O:  0.9471  0.9501  0.7103 
O:  0.8896  0.2861  0.1927 
O:  0.8372  0.0217  0.5116 
O:  0.8305  0.3756  0.8647 
O:  0.8279  0.8616  0.8290 
O:  0.8876  0.6652  0.5167 
O:  0.8324  0.6236  0.1852 
H:  0.8530  0.6457  0.3280 
Ca:  0.1462  0.1606  0.9608 
Ca:  0.1373  0.5341  0.3455 
Si:  0.1270  0.6402  0.8759 
Si:  0.0036  0.1172  0.6885 
Si:  0.1260  0.0521  0.4472 
O:  0.0252  0.5684  0.2832 
O:  0.0358  0.1877  0.8937 
O:  0.0582  0.9863  0.5475 
O:  0.0529  0.7103  0.9501 
O:  0.1104  0.1927  0.2861 
O:  0.1628  0.5116  0.0217 
O:  0.1695  0.8647  0.3756 
O:  0.1721  0.8290  0.8616 
O:  0.1124  0.5167  0.6652 
O:  0.1676  0.1852  0.6236 
H:  0.1470  0.3280  0.6457 
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
52
52
52
52
2.397e+37
0.1
3.297e+37
0.1
5.694e+37
0.2
5
B1
52
52
52
52
2.045e+38
0.8
2.812e+38
1.1
4.857e+38
1.8
6
B1/B2
54
54
54
54
1.846e+38
0.7
2.539e+38
1.0
4.385e+38
1.6
7
A1
60
60
60
60
3.941e+38
1.5
7.152e+37
0.3
4.656e+38
1.7
8
B1/B2
64
65
64
64
1.759e+37
0.1
2.419e+37
0.1
4.179e+37
0.2
9
A1
75
75
75
78
9.069e+37
0.3
1.237e+37
0.0
1.031e+38
0.4
10
B1/B2
78
78
78
79
6.151e+37
0.2
8.458e+37
0.3
1.461e+38
0.5
11
A2
79
79
79
79
5.116e+38
1.9
7.035e+38
2.6
1.215e+39
4.6
12
B1/B2
92
92
95
92
7.742e+37
0.3
1.065e+38
0.4
1.839e+38
0.7
13
B1/B2
97
97
97
97
1.750e+37
0.1
2.407e+37
0.1
4.157e+37
0.2
14
B1/B2
102
103
102
102
1.060e+38
0.4
1.457e+38
0.5
2.517e+38
0.9
15
A1
106
106
106
106
7.483e+38
2.8
5.643e+37
0.2
8.048e+38
3.0
16
B1/B2
107
107
109
107
6.486e+37
0.2
8.918e+37
0.3
1.540e+38
0.6
17
A2
113
113
113
113
18
B1/B2
119
120
119
119
7.182e+36
0.0
9.875e+36
0.0
1.706e+37
0.1
19
A2
120
120
120
120
1.238e+37
0.0
1.702e+37
0.1
2.939e+37
0.1
20
A1
122
122
122
123
2.782e+38
1.0
1.724e+37
0.1
2.954e+38
1.1
21
B1/B2
123
123
123
123
2.589e+37
0.1
3.559e+37
0.1
6.148e+37
0.2
22
A1
130
130
130
130
2.372e+37
0.1
3.262e+37
0.1
5.634e+37
0.2
23
B1
130
131
130
130
4.624e+38
1.7
1.198e+38
0.4
5.821e+38
2.2
24
B1/B2
132
133
132
132
1.170e+38
0.4
1.609e+38
0.6
2.780e+38
1.0
25
B1/B2
136
136
136
136
26
A2
136
136
136
136
1.036e+37
0.0
1.424e+37
0.1
2.460e+37
0.1
27
A1
137
137
137
137
5.633e+38
2.1
7.511e+37
0.3
6.384e+38
2.4
28
A2
144
144
144
144
29
A1
145
145
145
146
1.406e+39
5.3
2.170e+38
0.8
1.623e+39
6.1
30
B1/B2
146
146
146
146
9.019e+37
0.3
1.240e+38
0.5
2.142e+38
0.8
31
A2
149
149
149
149
2.037e+38
0.8
2.801e+38
1.1
4.838e+38
1.8
32
B1/B2
151
152
151
151
33
A1
158
158
158
159
5.546e+38
2.1
7.807e+37
0.3
6.327e+38
2.4
34
B1/B2
160
162
160
160
5.335e+37
0.2
7.336e+37
0.3
1.267e+38
0.5
35
B1/B2
163
163
164
163
1.007e+38
0.4
1.384e+38
0.5
2.391e+38
0.9
36
A2
165
165
165
165
1.443e+38
0.5
1.984e+38
0.7
3.428e+38
1.3
37
A2
173
173
173
173
2.716e+37
0.1
3.734e+37
0.1
6.450e+37
0.2
38
B2
173
173
173
173
2.668e+38
1.0
1.536e+38
0.6
4.204e+38
1.6
39
B1
173
173
173
173
9.719e+38
3.6
4.671e+37
0.2
1.019e+39
3.8
40
A1
179
179
179
180
1.494e+39
5.6
1.811e+37
0.1
1.512e+39
5.7
41
B1/B2
180
181
180
181
2.682e+37
0.1
3.688e+37
0.1
6.371e+37
0.2
42
A2
181
181
181
182
4.042e+36
0.0
5.558e+36
0.0
9.600e+36
0.0
43
B1/B2
184
184
184
184
4.873e+37
0.2
6.700e+37
0.3
1.157e+38
0.4
44
A2
189
189
189
189
1.966e+36
0.0
2.703e+36
0.0
4.670e+36
0.0
45
B1/B2
194
194
195
194
5.820e+36
0.0
8.002e+36
0.0
1.382e+37
0.1
46
A1
195
195
195
198
1.274e+39
4.8
1.857e+38
0.7
1.460e+39
5.5
47
B1/B2
198
198
198
198
4.092e+37
0.2
5.627e+37
0.2
9.719e+37
0.4
48
B2
202
202
202
202
9.503e+36
0.0
6.701e+36
0.0
1.620e+37
0.1
49
B1
202
202
203
203
2.385e+38
0.9
6.087e+37
0.2
2.993e+38
1.1
50
B1/B2
204
204
204
204
6.725e+36
0.0
9.247e+36
0.0
1.597e+37
0.1
51
B1/B2
208
209
208
208
3.939e+38
1.5
5.417e+38
2.0
9.356e+38
3.5
52
A2
209
209
209
209
3.122e+36
0.0
4.292e+36
0.0
7.414e+36
0.0
53
A1
209
210
209
209
1.743e+38
0.7
8.781e+37
0.3
2.621e+38
1.0
54
B1/B2
213
213
213
213
6.562e+37
0.2
9.023e+37
0.3
1.558e+38
0.6
55
B1/B2
218
218
218
218
6.083e+36
0.0
8.365e+36
0.0
1.445e+37
0.1
56
B1/B2
218
218
224
218
1.562e+37
0.1
2.147e+37
0.1
3.709e+37
0.1
57
A1
224
224
227
227
1.047e+38
0.4
3.382e+37
0.1
1.385e+38
0.5
58
A2
227
227
228
227
1.522e+38
0.6
2.092e+38
0.8
3.614e+38
1.4
59
B1/B2
232
232
232
232
4.641e+37
0.2
6.381e+37
0.2
1.102e+38
0.4
60
B1/B2
233
233
234
233
1.781e+38
0.7
2.450e+38
0.9
4.231e+38
1.6
61
B1/B2
238
238
238
238
9.241e+37
0.3
1.271e+38
0.5
2.195e+38
0.8
62
A1
242
242
242
242
8.960e+37
0.3
6.193e+37
0.2
1.515e+38
0.6
63
A2
247
247
247
247
7.238e+37
0.3
9.953e+37
0.4
1.719e+38
0.6
64
B1/B2
248
249
248
248
3.173e+36
0.0
4.363e+36
0.0
7.537e+36
0.0
65
B1/B2
249
251
249
249
2.035e+36
0.0
2.799e+36
0.0
4.834e+36
0.0
66
B1/B2
251
252
252
251
2.967e+37
0.1
4.080e+37
0.2
7.047e+37
0.3
67
A1
252
253
253
254
1.145e+38
0.4
4.166e+36
0.0
1.187e+38
0.4
68
A2
257
257
257
257
1.432e+37
0.1
1.970e+37
0.1
3.402e+37
0.1
69
B1/B2
258
258
260
258
2.000e+37
0.1
2.750e+37
0.1
4.749e+37
0.2
70
A1
260
260
262
260
9.741e+38
3.7
9.278e+37
0.3
1.067e+39
4.0
71
A2
262
262
263
262
7.088e+37
0.3
9.746e+37
0.4
1.683e+38
0.6
72
B1/B2
263
264
263
263
73
B1/B2
264
264
265
264
1.241e+36
0.0
1.707e+36
0.0
2.948e+36
0.0
74
A2
265
265
265
265
8.004e+36
0.0
1.101e+37
0.0
1.901e+37
0.1
75
A1
265
265
265
266
2.766e+38
1.0
1.853e+38
0.7
4.618e+38
1.7
76
B1
269
269
269
269
2.964e+37
0.1
4.076e+37
0.2
7.040e+37
0.3
77
A1
269
272
269
272
6.771e+38
2.5
2.760e+37
0.1
7.047e+38
2.6
78
B1/B2
272
272
272
272
7.822e+37
0.3
1.076e+38
0.4
1.858e+38
0.7
79
A2
272
273
273
273
1.634e+37
0.1
2.247e+37
0.1
3.881e+37
0.1
80
A1
273
273
273
273
4.870e+37
0.2
6.696e+37
0.3
1.157e+38
0.4
81
B1
273
277
273
277
4.757e+39
17.9
7.803e+37
0.3
4.835e+39
18.1
82
B1/B2
277
280
278
279
2.180e+37
0.1
2.997e+37
0.1
5.177e+37
0.2
83
A1
280
284
280
281
8.797e+37
0.3
2.903e+37
0.1
1.170e+38
0.4
84
B1/B2
284
284
284
284
3.617e+37
0.1
4.974e+37
0.2
8.591e+37
0.3
85
B1/B2
288
288
288
288
9.000e+36
0.0
1.238e+37
0.0
2.138e+37
0.1
86
A2
289
289
289
289
1.224e+38
0.5
1.683e+38
0.6
2.907e+38
1.1
87
A1
294
294
294
296
1.164e+39
4.4
1.653e+36
0.0
1.166e+39
4.4
88
B1/B2
296
297
296
298
9.394e+37
0.4
1.292e+38
0.5
2.231e+38
0.8
89
B1/B2
298
298
299
300
90
A2
300
300
300
300
6.311e+37
0.2
8.677e+37
0.3
1.499e+38
0.6
91
A1
301
301
301
301
2.238e+38
0.8
1.607e+38
0.6
3.845e+38
1.4
92
B1/B2
303
303
304
303
93
A1
304
304
304
305
2.133e+38
0.8
6.602e+36
0.0
2.199e+38
0.8
94
B1/B2
309
309
312
309
1.867e+38
0.7
2.568e+38
1.0
4.435e+38
1.7
95
A1
312
312
312
312
2.800e+39
10.5
1.067e+38
0.4
2.906e+39
10.9
96
A2
312
312
317
313
1.447e+38
0.5
1.989e+38
0.7
3.436e+38
1.3
97
B1/B2
317
319
319
317
2.403e+36
0.0
3.304e+36
0.0
5.707e+36
0.0
98
B1/B2
319
319
323
319
99
A2
323
323
325
323
3.628e+37
0.1
4.988e+37
0.2
8.616e+37
0.3
100
B1/B2
325
325
330
325
4.051e+37
0.2
5.570e+37
0.2
9.621e+37
0.4
101
A1
330
330
330
330
1.372e+39
5.2
5.516e+37
0.2
1.428e+39
5.4
102
B1/B2
331
331
335
331
2.102e+36
0.0
2.890e+36
0.0
4.992e+36
0.0
103
A1
335
335
338
340
2.190e+38
0.8
2.982e+37
0.1
2.488e+38
0.9
104
A2
340
340
340
341
1.742e+38
0.7
2.395e+38
0.9
4.136e+38
1.6
105
B1/B2
341
341
342
344
1.133e+38
0.4
1.558e+38
0.6
2.691e+38
1.0
106
B1/B2
344
344
344
346
1.672e+38
0.6
2.298e+38
0.9
3.970e+38
1.5
107
B1/B2
348
348
349
348
2.516e+37
0.1
3.459e+37
0.1
5.975e+37
0.2
108
B1/B2
349
350
350
349
2.716e+38
1.0
3.734e+38
1.4
6.450e+38
2.4
109
A2
350
350
350
350
1.789e+36
0.0
2.460e+36
0.0
4.249e+36
0.0
110
A1
350
351
353
350
2.622e+38
1.0
1.686e+38
0.6
4.308e+38
1.6
111
A1
356
356
356
357
6.814e+38
2.6
6.542e+37
0.2
7.468e+38
2.8
112
B1/B2
357
357
365
357
7.715e+37
0.3
1.061e+38
0.4
1.832e+38
0.7
113
B1/B2
366
366
366
366
1.844e+38
0.7
2.535e+38
1.0
4.379e+38
1.6
114
A2
368
368
368
368
4.120e+38
1.5
5.665e+38
2.1
9.786e+38
3.7
115
B1/B2
369
370
369
369
2.062e+37
0.1
2.835e+37
0.1
4.896e+37
0.2
116
A2
370
370
370
370
5.252e+36
0.0
7.222e+36
0.0
1.247e+37
0.0
117
B1/B2
372
372
374
372
4.572e+38
1.7
6.287e+38
2.4
1.086e+39
4.1
118
A1
374
374
376
374
4.534e+37
0.2
1.121e+37
0.0
5.655e+37
0.2
119
A1
377
377
377
380
2.087e+38
0.8
1.478e+38
0.6
3.564e+38
1.3
120
B1/B2
380
382
380
382
2.447e+37
0.1
3.364e+37
0.1
5.811e+37
0.2
121
A2
382
382
382
383
2.177e+36
0.0
2.993e+36
0.0
5.170e+36
0.0
122
B1/B2
386
386
387
386
3.400e+38
1.3
4.675e+38
1.8
8.076e+38
3.0
123
B1/B2
394
395
394
394
6.948e+37
0.3
9.553e+37
0.4
1.650e+38
0.6
124
B2
395
395
395
395
5.745e+37
0.2
7.899e+37
0.3
1.364e+38
0.5
125
B1
395
396
397
395
2.892e+38
1.1
3.037e+37
0.1
3.196e+38
1.2
126
A2
397
397
402
397
1.256e+38
0.5
1.727e+38
0.6
2.983e+38
1.1
127
A2
402
402
406
402
1.353e+38
0.5
1.861e+38
0.7
3.214e+38
1.2
128
B1/B2
406
406
406
406
1.293e+38
0.5
1.778e+38
0.7
3.071e+38
1.2
129
B1/B2
418
418
419
418
7.252e+37
0.3
9.971e+37
0.4
1.722e+38
0.6
130
B1/B2
419
422
422
419
2.624e+36
0.0
3.608e+36
0.0
6.232e+36
0.0
131
A1
422
426
426
422
1.625e+39
6.1
1.088e+38
0.4
1.734e+39
6.5
132
A2
426
426
426
426
9.227e+36
0.0
1.269e+37
0.0
2.192e+37
0.1
133
B1/B2
430
438
430
430
134
A1
438
438
438
438
1.104e+38
0.4
7.090e+37
0.3
1.813e+38
0.7
135
B1/B2
438
439
439
439
4.199e+37
0.2
5.773e+37
0.2
9.972e+37
0.4
136
B1/B2
439
441
439
441
5.130e+38
1.9
7.054e+38
2.6
1.218e+39
4.6
137
A2
441
445
441
445
2.928e+37
0.1
4.026e+37
0.2
6.954e+37
0.3
138
A2
445
445
445
445
2.980e+38
1.1
4.097e+38
1.5
7.077e+38
2.7
139
B1/B2
445
449
447
446
7.185e+37
0.3
9.879e+37
0.4
1.706e+38
0.6
140
A1
449
450
449
453
1.586e+39
6.0
2.178e+38
0.8
1.804e+39
6.8
141
B1/B2
462
462
463
462
1.815e+38
0.7
2.496e+38
0.9
4.311e+38
1.6
142
B1/B2
463
463
463
463
8.559e+37
0.3
1.177e+38
0.4
2.033e+38
0.8
143
A1
463
463
463
464
1.478e+39
5.5
1.351e+38
0.5
1.613e+39
6.1
144
A2
464
464
464
466
2.915e+37
0.1
4.008e+37
0.2
6.923e+37
0.3
145
A2
470
470
470
470
3.442e+37
0.1
4.732e+37
0.2
8.174e+37
0.3
146
B1/B2
470
471
470
470
3.125e+36
0.0
4.297e+36
0.0
7.423e+36
0.0
147
B1
475
475
475
475
1.147e+37
0.0
1.268e+37
0.0
2.416e+37
0.1
148
B2
475
475
475
477
1.828e+39
6.9
1.815e+37
0.1
1.846e+39
6.9
149
A2
477
477
477
477
4.257e+37
0.2
5.853e+37
0.2
1.011e+38
0.4
150
A1
478
478
478
480
8.494e+38
3.2
1.102e+37
0.0
8.604e+38
3.2
151
B1/B2
480
488
480
488
3.918e+36
0.0
5.387e+36
0.0
9.305e+36
0.0
152
B1/B2
488
491
488
489
2.671e+37
0.1
3.672e+37
0.1
6.343e+37
0.2
153
B1/B2
491
499
491
491
3.666e+38
1.4
5.040e+38
1.9
8.706e+38
3.3
154
B1/B2
499
501
503
499
3.095e+38
1.2
4.255e+38
1.6
7.350e+38
2.8
155
A1
503
503
505
505
1.443e+39
5.4
1.834e+37
0.1
1.462e+39
5.5
156
A2
505
505
508
505
7.425e+36
0.0
1.021e+37
0.0
1.763e+37
0.1
157
A1
508
508
508
510
7.538e+37
0.3
5.570e+37
0.2
1.311e+38
0.5
158
B1/B2
510
510
510
510
1.763e+36
0.0
2.424e+36
0.0
4.188e+36
0.0
159
A2
510
510
510
513
3.109e+35
0.0
4.275e+35
0.0
7.384e+35
0.0
160
B1/B2
513
513
513
517
3.761e+37
0.1
5.171e+37
0.2
8.932e+37
0.3
161
B1/B2
517
528
517
523
4.599e+37
0.2
6.324e+37
0.2
1.092e+38
0.4
162
A1
528
528
528
529
1.127e+39
4.2
3.729e+38
1.4
1.500e+39
5.6
163
B1/B2
529
529
529
530
5.876e+38
2.2
8.079e+38
3.0
1.396e+39
5.2
164
A2
538
538
538
538
7.381e+35
0.0
1.015e+36
0.0
1.753e+36
0.0
165
B1/B2
538
538
542
538
6.790e+38
2.5
9.336e+38
3.5
1.613e+39
6.1
166
A1
542
542
543
543
2.074e+39
7.8
7.460e+37
0.3
2.149e+39
8.1
167
B1/B2
543
544
543
544
7.942e+37
0.3
1.092e+38
0.4
1.886e+38
0.7
168
A2
544
550
544
544
169
A1
550
570
550
551
1.205e+38
0.5
7.932e+37
0.3
1.998e+38
0.7
170
B1/B2
571
571
574
571
1.610e+38
0.6
2.214e+38
0.8
3.823e+38
1.4
171
B1/B2
627
627
630
627
2.585e+35
0.0
3.555e+35
0.0
6.140e+35
0.0
172
A1
630
630
630
635
6.241e+38
2.3
1.480e+38
0.6
7.721e+38
2.9
173
B1/B2
635
635
635
640
6.257e+36
0.0
8.603e+36
0.0
1.486e+37
0.1
174
A2
646
646
646
646
2.305e+37
0.1
3.169e+37
0.1
5.474e+37
0.2
175
A1
649
649
649
650
2.371e+40
89.0
1.820e+36
0.0
2.371e+40
89.0
176
B1/B2
651
651
652
651
3.365e+37
0.1
4.626e+37
0.2
7.991e+37
0.3
177
A2
653
653
653
653
2.293e+38
0.9
3.153e+38
1.2
5.445e+38
2.0
178
B1/B2
657
661
657
657
1.508e+38
0.6
2.073e+38
0.8
3.581e+38
1.3
179
A2
665
665
665
665
9.677e+38
3.6
1.331e+39
5.0
2.298e+39
8.6
180
A1
668
668
668
671
2.678e+38
1.0
6.072e+36
0.0
2.738e+38
1.0
181
B1/B2
673
673
673
673
1.012e+38
0.4
1.392e+38
0.5
2.404e+38
0.9
182
B1/B2
677
677
677
677
1.846e+37
0.1
2.539e+37
0.1
4.385e+37
0.2
183
B1/B2
722
733
722
722
4.623e+37
0.2
6.356e+37
0.2
1.098e+38
0.4
184
A2
733
734
733
733
4.163e+38
1.6
5.724e+38
2.1
9.888e+38
3.7
185
B1/B2
800
802
800
800
6.918e+37
0.3
9.513e+37
0.4
1.643e+38
0.6
186
A2
803
803
803
803
4.551e+37
0.2
6.258e+37
0.2
1.081e+38
0.4
187
B1/B2
806
806
807
806
3.562e+37
0.1
4.897e+37
0.2
8.459e+37
0.3
188
A1
808
808
808
814
4.529e+38
1.7
3.928e+37
0.1
4.922e+38
1.8
189
A2
851
851
851
851
4.196e+39
15.8
4.631e+37
0.2
4.243e+39
15.9
190
A1
851
851
851
858
4.654e+39
17.5
5.039e+37
0.2
4.704e+39
17.7
191
B1/B2
858
865
858
860
1.923e+38
0.7
2.644e+38
1.0
4.567e+38
1.7
192
B1/B2
867
867
869
867
9.785e+36
0.0
1.346e+37
0.1
2.324e+37
0.1
193
A2
884
884
884
884
194
A1
885
885
885
885
4.492e+38
1.7
6.177e+38
2.3
1.067e+39
4.0
195
B1
885
889
885
889
7.249e+39
27.2
5.169e+37
0.2
7.300e+39
27.4
196
B1/B2
891
891
892
891
1.136e+38
0.4
1.563e+38
0.6
2.699e+38
1.0
197
A2
903
903
903
903
1.111e+38
0.4
1.528e+38
0.6
2.640e+38
1.0
198
B1/B2
904
906
904
904
1.025e+38
0.4
1.410e+38
0.5
2.435e+38
0.9
199
A1
906
909
906
910
3.519e+38
1.3
5.127e+37
0.2
4.032e+38
1.5
200
B1/B2
910
910
915
916
1.146e+37
0.0
1.576e+37
0.1
2.722e+37
0.1
201
A2
918
918
918
918
1.919e+38
0.7
2.639e+38
1.0
4.558e+38
1.7
202
B1/B2
918
921
918
918
1.271e+38
0.5
1.747e+38
0.7
3.018e+38
1.1
203
B1/B2
921
926
921
921
5.344e+37
0.2
7.349e+37
0.3
1.269e+38
0.5
204
A1
926
931
926
931
9.096e+39
34.1
6.701e+37
0.3
9.163e+39
34.4
205
B1/B2
931
933
931
931
4.954e+37
0.2
6.812e+37
0.3
1.177e+38
0.4
206
A2
935
935
935
935
7.339e+38
2.8
1.009e+39
3.8
1.743e+39
6.5
207
B1/B2
935
935
940
935
1.464e+37
0.1
2.013e+37
0.1
3.476e+37
0.1
208
A1
940
940
941
941
9.615e+39
36.1
5.533e+38
2.1
1.017e+40
38.2
209
A2
941
941
947
947
9.117e+37
0.3
1.254e+38
0.5
2.165e+38
0.8
210
B1/B2
947
948
948
948
211
A1
948
949
950
953
4.495e+39
16.9
1.425e+38
0.5
4.637e+39
17.4
212
B1/B2
953
953
970
958
2.654e+35
0.0
3.649e+35
0.0
6.303e+35
0.0
213
B1/B2
970
975
972
970
214
B1/B2
977
978
977
977
2.356e+38
0.9
3.240e+38
1.2
5.596e+38
2.1
215
A2
978
979
978
978
1.152e+38
0.4
1.584e+38
0.6
2.736e+38
1.0
216
B1/B2
979
981
981
979
2.906e+36
0.0
3.996e+36
0.0
6.903e+36
0.0
217
A1
981
993
992
981
2.335e+39
8.8
8.518e+38
3.2
3.187e+39
12.0
218
B1/B2
995
995
998
995
2.272e+38
0.9
3.124e+38
1.2
5.395e+38
2.0
219
A2
998
998
999
998
6.987e+36
0.0
9.607e+36
0.0
1.659e+37
0.1
220
A1
999
999
1007
1000
1.473e+39
5.5
1.184e+38
0.4
1.591e+39
6.0
221
A2
1007
1007
1007
1007
222
A1
1007
1007
1010
1016
5.966e+39
22.4
5.536e+37
0.2
6.021e+39
22.6
223
B1/B2
1016
1036
1016
1036
1.162e+38
0.4
1.598e+38
0.6
2.760e+38
1.0
224
B1/B2
1036
1036
1047
1038
9.364e+38
3.5
1.288e+39
4.8
2.224e+39
8.3
225
B1/B2
1094
1101
1094
1094
4.522e+37
0.2
6.218e+37
0.2
1.074e+38
0.4
226
A1
1101
1101
1101
1101
6.166e+38
2.3
4.506e+38
1.7
1.067e+39
4.0
227
B1/B2
1101
1103
1101
1103
2.340e+38
0.9
3.218e+38
1.2
5.558e+38
2.1
228
A2
1103
1103
1103
1103
9.186e+37
0.3
1.263e+38
0.5
2.182e+38
0.8
229
B1/B2
1365
1366
1365
1365
1.462e+37
0.1
2.010e+37
0.1
3.472e+37
0.1
230
A2
1366
1366
1366
1366
5.058e+37
0.2
6.955e+37
0.3
1.201e+38
0.5
231
B1
1368
1368
1368
1368
7.995e+37
0.3
1.096e+38
0.4
1.895e+38
0.7
232
B2
1368
1368
1371
1369
8.231e+37
0.3
2.475e+37
0.1
1.071e+38
0.4
233
B1/B2
2123
2131
2123
2123
3.781e+39
14.2
5.198e+39
19.5
8.979e+39
33.7
234
A2
2133
2133
2133
2133
1.616e+39
6.1
2.222e+39
8.3
3.838e+39
14.4
235
B1/B2
2146
2146
2148
2146
8.157e+39
30.6
1.122e+40
42.1
1.937e+40
72.7
236
A1
2148
2148
2164
2188
2.424e+40
91.0
2.404e+39
9.0
2.664e+40
100.0
237
B2
3552
3552
3552
3552
2.059e+39
7.7
4.320e+38
1.6
2.491e+39
9.4
238
B1
3552
3552
3553
3552
1.818e+40
68.2
3.856e+38
1.4
1.857e+40
69.7
239
B2
3579
3579
3579
3579
1.593e+39
6.0
3.265e+38
1.2
1.919e+39
7.2
240
B1
3579
3579
3579
3580
1.612e+40
60.5
3.194e+39
12.0
1.932e+40
72.5
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.