-    TILLEYITE     -    Ca5Si2O7(CO3)2

Theoretical atomic positions and lattice parameters at experimental volum from 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/c 
Lattice parameters (Å):  15.0820  10.2360  7.5720 
Angles (°):  90  105.17  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  15.0354  10.2571  7.5753 
Angles (°):  90  105.04  90 

Cell contents: 

Number of atoms:  88 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.0033  0.9948  0.7489 
Ca:  0.1752  0.2101  0.0900 
Ca:  0.1825  0.2075  0.6072 
Ca:  0.1223  0.5885  0.0470 
Ca:  0.1389  0.5766  0.5627 
Si:  0.2023  0.9207  0.1389 
Si:  0.2048  0.9151  0.5678 
C:  0.0313  0.3090  0.3407 
C:  0.0224  0.3031  0.8177 
O:  0.0734  0.2083  0.2987 
O:  0.0713  0.2061  0.7875 
O:  0.0714  0.3741  0.4824 
O:  0.0549  0.3739  0.9598 
O:  0.0486  0.6612  0.7518 
O:  0.0577  0.6767  0.2822 
O:  0.2240  0.7744  0.0883 
O:  0.2280  0.7661  0.6279 
O:  0.1008  0.9789  0.0571 
O:  0.1038  0.9733  0.5526 
O:  0.2238  0.5288  0.8824 
O:  0.2210  0.5216  0.3255 
O:  0.2254  0.9166  0.3643 
Ca:  0.4967  0.4948  0.2511 
Ca:  0.3248  0.7101  0.9100 
Ca:  0.3175  0.7075  0.3928 
Ca:  0.3777  0.0885  0.9530 
Ca:  0.3611  0.0766  0.4373 
Si:  0.2977  0.4207  0.8611 
Si:  0.2952  0.4151  0.4322 
C:  0.4687  0.8090  0.6593 
C:  0.4776  0.8031  0.1823 
O:  0.4266  0.7083  0.7013 
O:  0.4287  0.7061  0.2125 
O:  0.4286  0.8741  0.5176 
O:  0.4451  0.8739  0.0402 
O:  0.4514  0.1612  0.2482 
O:  0.4423  0.1767  0.7178 
O:  0.2760  0.2744  0.9117 
O:  0.2720  0.2661  0.3721 
O:  0.3992  0.4789  0.9429 
O:  0.3962  0.4733  0.4474 
O:  0.2762  0.0288  0.1176 
O:  0.2790  0.0216  0.6745 
O:  0.2746  0.4166  0.6357 
Ca:  0.9967  0.0052  0.2511 
Ca:  0.8248  0.7899  0.9100 
Ca:  0.8175  0.7925  0.3928 
Ca:  0.8777  0.4115  0.9530 
Ca:  0.8611  0.4234  0.4373 
Si:  0.7977  0.0793  0.8611 
Si:  0.7952  0.0849  0.4322 
C:  0.9687  0.6910  0.6593 
C:  0.9776  0.6969  0.1823 
O:  0.9266  0.7917  0.7013 
O:  0.9287  0.7939  0.2125 
O:  0.9286  0.6259  0.5176 
O:  0.9451  0.6261  0.0402 
O:  0.9514  0.3388  0.2482 
O:  0.9423  0.3233  0.7178 
O:  0.7760  0.2256  0.9117 
O:  0.7720  0.2339  0.3721 
O:  0.8992  0.0211  0.9429 
O:  0.8962  0.0267  0.4474 
O:  0.7762  0.4712  0.1176 
O:  0.7790  0.4784  0.6745 
O:  0.7746  0.0834  0.6357 
Ca:  0.5033  0.5052  0.7489 
Ca:  0.6752  0.2899  0.0900 
Ca:  0.6825  0.2925  0.6072 
Ca:  0.6223  0.9115  0.0470 
Ca:  0.6389  0.9234  0.5627 
Si:  0.7023  0.5793  0.1389 
Si:  0.7048  0.5849  0.5678 
C:  0.5313  0.1910  0.3407 
C:  0.5224  0.1969  0.8177 
O:  0.5734  0.2917  0.2987 
O:  0.5713  0.2939  0.7875 
O:  0.5714  0.1259  0.4824 
O:  0.5549  0.1261  0.9598 
O:  0.5486  0.8388  0.7518 
O:  0.5577  0.8233  0.2822 
O:  0.7240  0.7256  0.0883 
O:  0.7280  0.7339  0.6279 
O:  0.6008  0.5211  0.0571 
O:  0.6038  0.5267  0.5526 
O:  0.7238  0.9712  0.8824 
O:  0.7210  0.9784  0.3255 
O:  0.7254  0.5834  0.3643 
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
Au
72
72
76
72
5
Ag
79
79
79
79
1.227e+39
4.4
5.973e+38
2.1
1.825e+39
6.5
6
Bg
87
87
87
87
3.835e+38
1.4
4.217e+38
1.5
8.052e+38
2.9
7
Bu
90
92
90
90
8
Au
93
93
93
93
9
Ag
98
98
98
98
6.257e+38
2.2
1.393e+38
0.5
7.650e+38
2.7
10
Au
100
100
100
100
8.001e+38
2.9
8.562e+38
3.1
1.656e+39
5.9
11
Bu
101
101
101
101
12
Bg
101
101
102
101
7.921e+38
2.8
8.475e+38
3.0
1.640e+39
5.9
13
Ag
103
103
103
103
2.260e+38
0.8
1.718e+38
0.6
3.978e+38
1.4
14
Bg
108
108
108
108
1.838e+38
0.7
1.970e+38
0.7
3.808e+38
1.4
15
Au
111
111
111
111
16
Bg
113
113
113
113
2.191e+37
0.1
2.449e+37
0.1
4.640e+37
0.2
17
Ag
113
113
113
113
2.402e+39
8.6
4.325e+38
1.5
2.835e+39
10.1
18
Bu
113
114
113
113
19
Au
114
116
114
114
20
Ag
116
116
116
116
3.680e+38
1.3
2.367e+38
0.8
6.047e+38
2.2
21
Bg
116
116
116
116
6.733e+37
0.2
8.045e+37
0.3
1.478e+38
0.5
22
Au
121
121
122
121
23
Au
125
125
125
125
24
Ag
125
125
127
125
1.462e+39
5.2
6.422e+38
2.3
2.104e+39
7.5
25
Bu
127
127
127
128
26
Ag
131
131
131
131
3.096e+38
1.1
6.614e+37
0.2
3.757e+38
1.3
27
Bg
131
131
131
131
2.620e+38
0.9
4.172e+38
1.5
6.792e+38
2.4
28
Bg
134
134
134
134
2.047e+37
0.1
2.279e+37
0.1
4.326e+37
0.2
29
Bu
136
136
136
136
30
Ag
140
140
140
140
1.914e+38
0.7
3.034e+37
0.1
2.217e+38
0.8
31
Bg
142
142
142
142
8.743e+37
0.3
9.439e+37
0.3
1.818e+38
0.7
32
Bu
144
144
144
144
33
Au
145
145
145
145
34
Bu
146
148
146
146
35
Au
148
148
148
148
36
Bu
149
149
149
149
37
Ag
149
149
149
149
1.338e+39
4.8
1.394e+39
5.0
2.732e+39
9.8
38
Bg
150
150
150
150
1.972e+38
0.7
2.129e+38
0.8
4.101e+38
1.5
39
Au
154
154
154
154
40
Bu
154
155
155
154
41
Ag
155
155
155
155
1.928e+38
0.7
2.400e+37
0.1
2.168e+38
0.8
42
Au
155
155
155
155
2.235e+37
0.1
4.518e+36
0.0
2.687e+37
0.1
43
Ag
155
155
156
155
4.874e+38
1.7
1.161e+38
0.4
6.035e+38
2.2
44
Bg
160
160
160
160
5.715e+37
0.2
7.858e+37
0.3
1.357e+38
0.5
45
Ag
162
162
162
162
1.004e+39
3.6
1.826e+38
0.7
1.186e+39
4.2
46
Bu
163
163
163
163
47
Bg
164
164
164
164
3.340e+38
1.2
4.049e+38
1.4
7.389e+38
2.6
48
Bg
167
167
167
167
1.401e+37
0.1
2.319e+37
0.1
3.719e+37
0.1
49
Ag
169
169
169
169
3.231e+38
1.2
2.506e+38
0.9
5.738e+38
2.1
50
Au
170
170
170
170
51
Bu
171
171
171
171
52
Bu
176
176
176
176
53
Ag
176
176
176
176
1.408e+38
0.5
8.704e+37
0.3
2.278e+38
0.8
54
Au
178
178
178
178
55
Bg
182
182
182
182
9.275e+37
0.3
1.151e+38
0.4
2.078e+38
0.7
56
Bg
182
182
182
182
4.510e+36
0.0
6.201e+36
0.0
1.071e+37
0.0
57
Ag
184
184
184
184
1.050e+39
3.8
7.506e+38
2.7
1.801e+39
6.4
58
Bu
184
185
184
184
59
Au
188
188
188
188
60
Bg
189
189
189
189
5.621e+36
0.0
7.729e+36
0.0
1.335e+37
0.0
61
Ag
189
189
189
189
3.241e+38
1.2
2.343e+38
0.8
5.584e+38
2.0
62
Bg
194
194
194
194
6.729e+37
0.2
7.997e+37
0.3
1.473e+38
0.5
63
Au
195
195
195
195
64
Au
197
197
197
197
65
Bu
197
197
197
197
66
Ag
198
198
198
198
2.106e+38
0.8
1.782e+38
0.6
3.888e+38
1.4
67
Bg
199
199
199
199
5.091e+38
1.8
5.590e+38
2.0
1.068e+39
3.8
68
Bu
201
201
201
201
69
Ag
204
204
204
204
1.574e+38
0.6
1.894e+38
0.7
3.468e+38
1.2
70
Au
205
205
205
205
71
Bu
205
205
205
207
72
Bg
208
208
208
208
2.796e+38
1.0
2.992e+38
1.1
5.788e+38
2.1
73
Au
212
212
213
212
74
Ag
214
214
214
214
5.892e+38
2.1
4.750e+38
1.7
1.064e+39
3.8
75
Bu
214
214
214
214
76
Au
214
214
216
216
77
Bu
216
218
218
216
78
Ag
218
218
218
218
2.512e+38
0.9
1.735e+38
0.6
4.247e+38
1.5
79
Bg
218
218
219
218
4.707e+37
0.2
5.680e+37
0.2
1.039e+38
0.4
80
Bu
221
224
221
224
81
Bg
224
226
224
226
4.017e+37
0.1
5.523e+37
0.2
9.540e+37
0.3
82
Au
227
227
227
227
83
Bg
227
227
227
227
1.321e+38
0.5
2.019e+38
0.7
3.339e+38
1.2
84
Ag
231
231
231
231
4.261e+37
0.2
3.295e+37
0.1
7.557e+37
0.3
85
Au
231
231
234
231
7.514e+36
0.0
4.963e+36
0.0
1.248e+37
0.0
86
Bu
235
235
235
235
87
Au
235
235
237
237
88
Ag
237
237
237
237
3.171e+38
1.1
2.872e+38
1.0
6.044e+38
2.2
89
Bg
237
237
237
238
1.651e+38
0.6
2.430e+38
0.9
4.081e+38
1.5
90
Ag
241
241
241
241
4.203e+38
1.5
1.530e+38
0.5
5.733e+38
2.1
91
Bg
244
244
244
244
4.598e+37
0.2
6.323e+37
0.2
1.092e+38
0.4
92
Bu
248
248
248
249
93
Ag
251
251
251
251
1.643e+39
5.9
1.338e+38
0.5
1.777e+39
6.4
94
Au
251
251
255
251
2.105e+37
0.1
1.430e+36
0.0
2.249e+37
0.1
95
Bu
255
255
255
255
96
Bg
255
255
256
256
9.181e+37
0.3
9.760e+37
0.3
1.894e+38
0.7
97
Ag
256
256
257
257
2.219e+38
0.8
1.612e+38
0.6
3.831e+38
1.4
98
Au
257
257
259
258
99
Bu
260
260
260
260
100
Au
260
262
262
262
101
Bg
262
265
262
264
1.339e+38
0.5
2.198e+38
0.8
3.537e+38
1.3
102
Bg
265
265
265
265
9.226e+37
0.3
1.461e+38
0.5
2.383e+38
0.9
103
Bu
268
268
268
268
104
Ag
268
269
268
269
1.773e+38
0.6
1.791e+38
0.6
3.564e+38
1.3
105
Au
269
271
272
272
106
Bg
272
272
274
273
3.862e+38
1.4
4.129e+38
1.5
7.990e+38
2.9
107
Ag
274
274
274
274
1.884e+39
6.7
4.627e+38
1.7
2.347e+39
8.4
108
Bu
274
274
279
278
109
Bu
280
281
280
280
110
Bu
281
282
281
282
111
Au
282
282
282
282
9.807e+35
0.0
7.286e+35
0.0
1.709e+36
0.0
112
Ag
282
285
283
283
1.970e+38
0.7
1.366e+38
0.5
3.336e+38
1.2
113
Bg
285
288
285
285
7.332e+38
2.6
7.794e+38
2.8
1.513e+39
5.4
114
Ag
288
290
288
288
4.102e+38
1.5
2.899e+38
1.0
7.001e+38
2.5
115
Au
290
291
290
290
116
Bg
291
292
291
291
7.928e+37
0.3
1.324e+38
0.5
2.117e+38
0.8
117
Bu
292
293
292
292
118
Ag
293
296
293
293
4.173e+38
1.5
2.123e+38
0.8
6.297e+38
2.3
119
Bg
296
297
296
296
1.729e+38
0.6
2.559e+38
0.9
4.288e+38
1.5
120
Au
297
299
297
297
121
Bg
300
300
300
300
2.767e+38
1.0
4.524e+38
1.6
7.291e+38
2.6
122
Bu
301
302
301
301
123
Ag
302
303
302
302
4.770e+38
1.7
3.477e+38
1.2
8.246e+38
3.0
124
Bg
303
303
303
303
7.016e+38
2.5
1.114e+39
4.0
1.816e+39
6.5
125
Ag
303
304
303
303
2.496e+39
8.9
1.792e+39
6.4
4.288e+39
15.3
126
Au
304
310
307
304
127
Au
310
312
312
310
128
Au
312
312
314
312
129
Bu
314
315
315
315
130
Ag
315
318
316
316
2.627e+39
9.4
2.782e+39
10.0
5.409e+39
19.4
131
Ag
318
320
318
318
1.354e+39
4.8
1.491e+39
5.3
2.844e+39
10.2
132
Bg
321
321
321
321
8.268e+37
0.3
9.156e+37
0.3
1.742e+38
0.6
133
Bu
322
327
322
327
134
Bg
327
330
327
329
5.372e+37
0.2
7.386e+37
0.3
1.276e+38
0.5
135
Bu
330
331
330
332
136
Au
333
333
334
333
9.193e+36
0.0
1.050e+37
0.0
1.969e+37
0.1
137
Bg
334
334
334
334
4.144e+38
1.5
4.733e+38
1.7
8.877e+38
3.2
138
Bu
335
335
335
335
139
Ag
335
335
335
338
2.113e+39
7.6
1.065e+39
3.8
3.177e+39
11.4
140
Au
338
338
342
342
141
Ag
342
342
344
342
2.325e+38
0.8
1.103e+38
0.4
3.427e+38
1.2
142
Bu
344
347
347
347
143
Bg
347
351
348
349
1.975e+38
0.7
2.715e+38
1.0
4.690e+38
1.7
144
Au
351
358
358
351
145
Ag
358
358
359
358
1.141e+38
0.4
6.414e+37
0.2
1.782e+38
0.6
146
Bg
360
360
360
360
2.179e+37
0.1
2.755e+37
0.1
4.934e+37
0.2
147
Au
360
360
361
360
6.765e+36
0.0
9.302e+36
0.0
1.607e+37
0.1
148
Bu
361
362
362
362
149
Bg
362
363
363
362
4.126e+38
1.5
6.947e+38
2.5
1.107e+39
4.0
150
Ag
363
364
364
363
1.710e+39
6.1
1.488e+39
5.3
3.198e+39
11.4
151
Au
364
366
366
364
152
Bu
366
368
373
368
153
Bg
373
373
373
373
5.164e+38
1.8
6.481e+38
2.3
1.164e+39
4.2
154
Ag
373
373
377
373
1.333e+39
4.8
8.529e+38
3.1
2.186e+39
7.8
155
Bu
377
379
387
379
156
Au
387
387
393
387
157
Bu
393
394
394
393
158
Bg
394
398
398
394
6.430e+38
2.3
7.467e+38
2.7
1.390e+39
5.0
159
Ag
405
405
405
405
1.728e+38
0.6
1.287e+38
0.5
3.014e+38
1.1
160
Au
417
417
420
417
161
Ag
424
424
424
424
6.660e+38
2.4
5.364e+38
1.9
1.202e+39
4.3
162
Au
430
430
433
430
163
Bg
435
435
435
435
1.204e+37
0.0
2.032e+37
0.1
3.236e+37
0.1
164
Bu
439
442
439
439
165
Bg
468
468
468
468
7.291e+36
0.0
9.047e+36
0.0
1.634e+37
0.1
166
Bu
468
469
468
469
167
Ag
469
469
469
469
1.578e+37
0.1
1.153e+37
0.0
2.731e+37
0.1
168
Au
469
473
469
475
169
Bu
476
476
476
477
170
Au
477
477
477
479
171
Ag
479
479
479
479
5.851e+37
0.2
7.381e+37
0.3
1.323e+38
0.5
172
Bg
479
479
479
499
3.206e+38
1.1
5.140e+38
1.8
8.346e+38
3.0
173
Au
499
499
499
499
174
Bu
501
501
501
501
175
Ag
502
502
502
504
2.294e+37
0.1
3.733e+36
0.0
2.668e+37
0.1
176
Bg
504
504
504
514
4.209e+38
1.5
6.429e+38
2.3
1.064e+39
3.8
177
Ag
518
518
518
518
1.084e+39
3.9
6.328e+38
2.3
1.717e+39
6.1
178
Au
526
526
526
526
179
Bu
528
538
528
538
180
Ag
538
539
538
540
9.448e+38
3.4
4.693e+38
1.7
1.414e+39
5.1
181
Bg
540
540
540
543
4.652e+38
1.7
5.617e+38
2.0
1.027e+39
3.7
182
Au
543
543
546
543
183
Bg
546
546
547
546
1.066e+38
0.4
1.143e+38
0.4
2.209e+38
0.8
184
Bu
547
549
553
548
185
Bu
632
633
632
633
186
Ag
633
633
633
633
1.068e+40
38.2
1.513e+37
0.1
1.069e+40
38.3
187
Bg
634
634
634
634
1.128e+37
0.0
1.826e+37
0.1
2.954e+37
0.1
188
Au
634
634
634
634
189
Ag
688
688
688
688
4.015e+38
1.4
2.268e+38
0.8
6.283e+38
2.2
190
Bg
689
689
689
689
2.624e+38
0.9
2.832e+38
1.0
5.456e+38
2.0
191
Au
689
689
689
689
192
Bu
689
689
689
690
193
Ag
693
693
693
693
2.189e+38
0.8
1.799e+38
0.6
3.988e+38
1.4
194
Bg
693
693
693
693
1.687e+38
0.6
1.869e+38
0.7
3.555e+38
1.3
195
Bu
694
694
694
694
196
Au
694
694
694
694
197
Au
708
708
708
708
198
Bu
708
708
708
708
199
Ag
708
708
708
708
2.817e+38
1.0
3.509e+38
1.3
6.326e+38
2.3
200
Bg
708
708
708
708
2.211e+38
0.8
2.243e+38
0.8
4.454e+38
1.6
201
Au
715
715
715
715
202
Bu
715
715
715
715
203
Ag
716
716
716
716
2.766e+38
1.0
2.656e+38
1.0
5.422e+38
1.9
204
Bg
717
717
717
717
2.201e+38
0.8
2.892e+38
1.0
5.094e+38
1.8
205
Au
818
818
818
818
206
Bu
819
819
819
822
207
Ag
822
822
822
823
7.503e+38
2.7
1.333e+38
0.5
8.836e+38
3.2
208
Bg
823
823
823
836
1.775e+36
0.0
2.440e+36
0.0
4.215e+36
0.0
209
Bu
847
847
847
847
210
Au
847
848
848
848
211
Ag
848
848
848
848
2.513e+38
0.9
1.962e+38
0.7
4.475e+38
1.6
212
Bg
848
848
848
849
8.516e+37
0.3
9.173e+37
0.3
1.769e+38
0.6
213
Ag
849
849
849
850
2.103e+37
0.1
1.985e+37
0.1
4.088e+37
0.1
214
Bu
850
850
850
850
215
Bg
850
850
850
850
2.627e+37
0.1
2.880e+37
0.1
5.506e+37
0.2
216
Au
850
850
850
851
217
Au
885
885
885
885
218
Ag
887
887
887
887
2.738e+40
98.0
5.547e+38
2.0
2.794e+40
100.0
219
Bu
888
888
888
888
220
Bg
888
888
888
888
6.834e+37
0.2
8.592e+37
0.3
1.543e+38
0.6
221
Au
907
907
909
907
222
Bu
909
913
911
915
223
Ag
915
915
915
915
6.370e+38
2.3
6.028e+38
2.2
1.240e+39
4.4
224
Bg
922
922
922
922
2.379e+38
0.9
3.040e+38
1.1
5.419e+38
1.9
225
Bu
933
937
933
934
226
Au
937
941
941
937
227
Ag
941
960
944
941
1.357e+39
4.9
2.527e+38
0.9
1.610e+39
5.8
228
Au
962
962
962
962
229
Bu
962
966
962
962
230
Bg
966
969
966
966
3.476e+38
1.2
4.615e+38
1.7
8.090e+38
2.9
231
Au
969
969
969
969
232
Ag
969
986
991
969
1.824e+38
0.7
1.334e+38
0.5
3.158e+38
1.1
233
Ag
991
991
996
991
1.562e+39
5.6
9.504e+38
3.4
2.512e+39
9.0
234
Bg
996
996
1005
996
8.508e+38
3.0
1.160e+39
4.2
2.011e+39
7.2
235
Bu
1009
1010
1009
1011
236
Au
1013
1013
1013
1013
237
Bg
1013
1013
1014
1013
1.089e+38
0.4
1.158e+38
0.4
2.247e+38
0.8
238
Bu
1016
1016
1016
1016
239
Ag
1016
1017
1016
1017
8.646e+36
0.0
5.053e+35
0.0
9.152e+36
0.0
240
Bg
1017
1017
1017
1034
2.314e+37
0.1
2.941e+37
0.1
5.255e+37
0.2
241
Ag
1084
1084
1084
1084
5.931e+39
21.2
2.972e+38
1.1
6.228e+39
22.3
242
Bg
1084
1084
1084
1084
8.232e+39
29.5
2.956e+38
1.1
8.528e+39
30.5
243
Bu
1085
1085
1085
1085
244
Au
1085
1085
1085
1085
245
Ag
1099
1099
1099
1099
7.003e+39
25.1
4.267e+38
1.5
7.429e+39
26.6
246
Bg
1099
1099
1099
1099
9.859e+39
35.3
3.962e+38
1.4
1.026e+40
36.7
247
Au
1100
1100
1100
1100
248
Bu
1100
1100
1100
1100
249
Au
1389
1389
1392
1389
250
Bu
1392
1395
1413
1407
251
Ag
1413
1413
1414
1413
4.139e+38
1.5
3.839e+38
1.4
7.978e+38
2.9
252
Bg
1416
1416
1416
1416
2.283e+38
0.8
2.440e+38
0.9
4.723e+38
1.7
253
Au
1422
1422
1423
1422
254
Bu
1423
1423
1429
1424
255
Ag
1429
1429
1435
1429
4.852e+38
1.7
3.383e+38
1.2
8.236e+38
2.9
256
Bg
1435
1435
1439
1435
4.212e+38
1.5
4.764e+38
1.7
8.975e+38
3.2
257
Bu
1509
1511
1509
1510
258
Au
1511
1511
1511
1511
259
Ag
1514
1514
1514
1514
2.145e+39
7.7
1.083e+39
3.9
3.229e+39
11.6
260
Bg
1522
1522
1522
1522
1.552e+38
0.6
2.259e+38
0.8
3.811e+38
1.4
261
Ag
1529
1529
1529
1529
4.483e+37
0.2
3.557e+37
0.1
8.040e+37
0.3
262
Bg
1530
1530
1530
1530
2.695e+38
1.0
2.885e+38
1.0
5.580e+38
2.0
263
Bu
1537
1573
1537
1561
264
Au
1582
1582
1584
1582
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.