-    BRAZILIANITE     -    NaAl3(PO4)2(OH)4

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported 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):  11.2330  10.1420  7.0970 
Angles (°):  90  97.37  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  11.0300  9.9346  6.9763 
Angles (°):  90  97.73  90 

Cell contents: 

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

Atomic positions (theoretical):

P:  0.1788  0.3126  0.2331 
P:  0.3088  0.3345  0.7518 
Al:  0.0430  0.2169  0.5626 
Al:  0.2656  0.0733  0.5098 
Al:  0.4595  0.2590  0.4311 
Na:  0.3084  0.0790  0.0455 
O:  0.1049  0.0785  0.4474 
O:  0.4239  0.1131  0.5724 
O:  0.0016  0.3474  0.7250 
O:  0.4967  0.3928  0.2685 
O:  0.1162  0.2331  0.0619 
O:  0.2888  0.2244  0.3209 
O:  0.2211  0.2190  0.6769 
O:  0.3851  0.2850  0.9354 
O:  0.0924  0.3409  0.3844 
O:  0.3895  0.3785  0.6000 
O:  0.2225  0.4501  0.1789 
O:  0.2278  0.4549  0.7865 
H:  0.0685  0.0050  0.3590 
H:  0.4707  0.1072  0.7026 
H:  0.0735  0.4044  0.7657 
H:  0.0488  0.0337  0.8316 
P:  0.3212  0.8126  0.2669 
P:  0.1912  0.8345  0.7482 
Al:  0.4570  0.7169  0.9374 
Al:  0.2344  0.5733  0.9902 
Al:  0.0405  0.7590  0.0689 
Na:  0.1916  0.5790  0.4545 
O:  0.3951  0.5785  0.0526 
O:  0.0761  0.6131  0.9276 
O:  0.4984  0.8474  0.7750 
O:  0.0033  0.8928  0.2315 
O:  0.3838  0.7331  0.4381 
O:  0.2112  0.7244  0.1791 
O:  0.2789  0.7190  0.8231 
O:  0.1149  0.7850  0.5646 
O:  0.4076  0.8409  0.1156 
O:  0.1105  0.8785  0.9000 
O:  0.2775  0.9501  0.3211 
O:  0.2722  0.9549  0.7135 
H:  0.4315  0.5050  0.1410 
H:  0.0293  0.6072  0.7974 
H:  0.4265  0.9044  0.7343 
H:  0.4512  0.5337  0.6684 
P:  0.8212  0.6874  0.7669 
P:  0.6912  0.6655  0.2482 
Al:  0.9570  0.7831  0.4374 
Al:  0.7344  0.9267  0.4902 
Al:  0.5405  0.7410  0.5689 
Na:  0.6916  0.9210  0.9545 
O:  0.8951  0.9215  0.5526 
O:  0.5761  0.8869  0.4276 
O:  0.9984  0.6526  0.2750 
O:  0.5033  0.6072  0.7315 
O:  0.8838  0.7669  0.9381 
O:  0.7112  0.7756  0.6791 
O:  0.7789  0.7810  0.3231 
O:  0.6149  0.7150  0.0646 
O:  0.9076  0.6591  0.6156 
O:  0.6105  0.6215  0.4000 
O:  0.7775  0.5499  0.8211 
O:  0.7722  0.5451  0.2135 
H:  0.9315  0.9950  0.6410 
H:  0.5293  0.8928  0.2974 
H:  0.9265  0.5956  0.2343 
H:  0.9512  0.9663  0.1684 
P:  0.6788  0.1874  0.7331 
P:  0.8088  0.1655  0.2518 
Al:  0.5430  0.2831  0.0626 
Al:  0.7656  0.4267  0.0098 
Al:  0.9595  0.2410  0.9311 
Na:  0.8084  0.4210  0.5455 
O:  0.6049  0.4215  0.9474 
O:  0.9239  0.3869  0.0724 
O:  0.5016  0.1526  0.2250 
O:  0.9967  0.1072  0.7685 
O:  0.6162  0.2669  0.5619 
O:  0.7888  0.2756  0.8209 
O:  0.7211  0.2810  0.1769 
O:  0.8851  0.2150  0.4354 
O:  0.5924  0.1591  0.8844 
O:  0.8895  0.1215  0.1000 
O:  0.7225  0.0499  0.6789 
O:  0.7278  0.0451  0.2865 
H:  0.5685  0.4950  0.8590 
H:  0.9707  0.3928  0.2026 
H:  0.5735  0.0956  0.2657 
H:  0.5488  0.4663  0.3316 
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
Ag
88
88
88
88
1.388e+38
0.2
7.320e+37
0.1
2.120e+38
0.4
5
Bu
91
91
91
91
6
Ag
97
97
97
97
1.069e+38
0.2
8.015e+37
0.1
1.870e+38
0.3
7
Au
99
101
99
100
8
Bg
101
109
101
101
3.343e+37
0.1
5.302e+37
0.1
8.645e+37
0.2
9
Ag
113
113
113
113
5.265e+38
0.9
3.328e+38
0.6
8.594e+38
1.5
10
Bg
122
122
122
122
1.940e+37
0.0
2.126e+37
0.0
4.066e+37
0.1
11
Ag
123
123
123
123
6.407e+37
0.1
3.161e+37
0.1
9.568e+37
0.2
12
Bu
133
133
133
133
13
Ag
134
134
134
134
6.498e+37
0.1
4.902e+37
0.1
1.140e+38
0.2
14
Bg
140
140
140
140
2.342e+37
0.0
3.221e+37
0.1
5.563e+37
0.1
15
Bu
145
145
146
145
16
Au
149
149
149
149
17
Ag
151
151
151
151
5.855e+38
1.0
5.143e+36
0.0
5.907e+38
1.0
18
Au
153
153
153
157
19
Bg
157
157
157
157
1.837e+37
0.0
1.960e+37
0.0
3.797e+37
0.1
20
Bu
157
157
157
159
3.119e+37
0.1
3.327e+37
0.1
6.446e+37
0.1
21
Bg
161
161
161
161
22
Bu
161
161
162
161
3.200e+37
0.1
4.400e+37
0.1
7.601e+37
0.1
23
Ag
164
164
164
164
5.664e+38
1.0
2.015e+38
0.4
7.679e+38
1.4
24
Au
171
171
171
171
25
Ag
181
181
181
181
1.280e+39
2.3
1.704e+38
0.3
1.451e+39
2.6
26
Bg
181
181
181
181
1.808e+38
0.3
1.793e+38
0.3
3.600e+38
0.6
27
Bg
183
183
183
183
1.299e+37
0.0
1.786e+37
0.0
3.086e+37
0.1
28
Au
184
184
184
184
29
Bu
186
186
186
186
30
Au
189
189
189
189
31
Bu
190
190
190
190
32
Bg
198
198
198
198
9.154e+36
0.0
1.259e+37
0.0
2.174e+37
0.0
33
Au
199
199
199
200
34
Ag
202
202
202
202
1.817e+38
0.3
1.354e+38
0.2
3.170e+38
0.6
35
Bu
205
205
206
205
36
Bg
209
209
209
209
5.434e+37
0.1
5.899e+37
0.1
1.133e+38
0.2
37
Bg
211
211
211
211
38
Au
211
211
211
212
7.208e+37
0.1
9.911e+37
0.2
1.712e+38
0.3
39
Bu
219
219
220
219
40
Ag
220
220
221
220
41
Au
221
221
221
221
1.850e+39
3.3
3.166e+37
0.1
1.882e+39
3.3
42
Ag
221
221
221
221
3.118e+38
0.5
1.995e+38
0.4
5.113e+38
0.9
43
Bg
226
226
226
226
4.558e+37
0.1
5.284e+37
0.1
9.842e+37
0.2
44
Bu
228
228
229
228
45
Bu
232
232
232
232
46
Au
232
233
232
233
47
Ag
234
234
234
234
3.691e+38
0.6
1.189e+38
0.2
4.880e+38
0.9
48
Ag
242
242
242
242
2.711e+38
0.5
1.770e+38
0.3
4.481e+38
0.8
49
Bg
243
243
243
243
3.385e+36
0.0
4.654e+36
0.0
8.039e+36
0.0
50
Au
252
252
252
252
51
Bu
253
253
253
253
52
Ag
255
255
255
255
5.992e+38
1.1
2.624e+38
0.5
8.616e+38
1.5
53
Bg
256
256
256
256
9.924e+36
0.0
1.092e+37
0.0
2.085e+37
0.0
54
Bu
258
258
259
258
55
Au
265
265
265
265
56
Bu
269
269
271
269
57
Ag
275
275
275
275
6.961e+38
1.2
1.301e+38
0.2
8.263e+38
1.5
58
Bg
277
277
277
277
4.804e+38
0.8
6.605e+38
1.2
1.141e+39
2.0
59
Bg
282
282
282
282
5.812e+37
0.1
9.761e+37
0.2
1.557e+38
0.3
60
Ag
283
283
283
283
3.961e+38
0.7
6.035e+37
0.1
4.564e+38
0.8
61
Au
288
288
288
288
62
Bu
288
288
288
288
63
Bg
288
288
288
288
1.316e+38
0.2
1.745e+38
0.3
3.061e+38
0.5
64
Bu
290
290
291
290
65
Ag
292
292
292
292
2.899e+38
0.5
1.830e+38
0.3
4.729e+38
0.8
66
Au
294
295
294
295
67
Bu
301
301
301
301
68
Bg
301
301
301
301
1.014e+38
0.2
1.516e+38
0.3
2.530e+38
0.4
69
Bu
302
302
305
302
70
Au
305
308
311
306
71
Bg
311
311
312
311
2.248e+38
0.4
2.685e+38
0.5
4.934e+38
0.9
72
Ag
313
313
313
313
5.564e+37
0.1
1.180e+37
0.0
6.744e+37
0.1
73
Bg
313
313
313
313
2.156e+38
0.4
2.313e+38
0.4
4.468e+38
0.8
74
Bu
319
319
320
319
75
Ag
320
320
320
320
2.543e+38
0.4
6.742e+37
0.1
3.217e+38
0.6
76
Au
320
320
322
320
77
Au
323
325
323
325
78
Bg
325
325
325
325
6.916e+37
0.1
7.561e+37
0.1
1.448e+38
0.3
79
Bu
328
328
329
328
80
Ag
334
334
334
334
2.669e+38
0.5
1.258e+38
0.2
3.927e+38
0.7
81
Bu
336
336
336
336
82
Au
336
342
338
340
83
Ag
344
344
344
344
4.209e+37
0.1
2.985e+37
0.1
7.194e+37
0.1
84
Au
344
346
344
346
85
Bg
346
346
346
346
5.066e+36
0.0
5.480e+36
0.0
1.055e+37
0.0
86
Bu
346
350
350
350
1.021e+38
0.2
1.105e+38
0.2
2.126e+38
0.4
87
Ag
350
350
356
354
1.557e+38
0.3
1.412e+38
0.2
2.968e+38
0.5
88
Au
360
360
360
361
89
Ag
361
361
361
363
2.175e+39
3.8
6.621e+38
1.2
2.837e+39
5.0
90
Bg
363
363
363
363
1.003e+38
0.2
1.689e+38
0.3
2.692e+38
0.5
91
Bg
365
365
365
365
5.227e+36
0.0
8.360e+36
0.0
1.359e+37
0.0
92
Au
371
371
371
376
93
Bg
376
376
376
377
9.341e+37
0.2
1.576e+38
0.3
2.510e+38
0.4
94
Bu
379
379
381
379
95
Ag
381
381
381
381
5.320e+38
0.9
3.857e+38
0.7
9.177e+38
1.6
96
Au
382
390
382
382
97
Ag
396
396
396
396
1.643e+38
0.3
1.247e+38
0.2
2.890e+38
0.5
98
Bg
400
400
400
400
2.734e+38
0.5
3.117e+38
0.5
5.851e+38
1.0
99
Bu
403
403
403
403
100
Au
404
408
404
404
101
Bg
408
408
408
408
4.346e+37
0.1
4.618e+37
0.1
8.963e+37
0.2
102
Ag
408
411
408
408
1.418e+39
2.5
3.533e+38
0.6
1.771e+39
3.1
103
Bu
412
412
413
412
104
Bg
413
413
414
413
3.756e+37
0.1
4.249e+37
0.1
8.005e+37
0.1
105
Au
415
416
415
415
106
Ag
417
417
417
417
3.412e+38
0.6
1.820e+38
0.3
5.232e+38
0.9
107
Au
418
421
418
418
108
Bu
421
428
422
421
109
Ag
428
428
428
428
3.875e+38
0.7
1.400e+38
0.2
5.275e+38
0.9
110
Bg
428
429
428
428
6.235e+37
0.1
9.213e+37
0.2
1.545e+38
0.3
111
Bu
430
430
438
430
112
Ag
438
438
439
438
6.739e+38
1.2
1.069e+38
0.2
7.809e+38
1.4
113
Au
439
439
441
441
114
Au
441
444
444
444
115
Ag
444
445
451
444
2.662e+39
4.7
6.317e+38
1.1
3.294e+39
5.8
116
Bg
451
451
452
451
5.736e+37
0.1
9.603e+37
0.2
1.534e+38
0.3
117
Au
452
453
453
453
118
Bg
454
454
454
454
3.131e+37
0.1
4.306e+37
0.1
7.437e+37
0.1
119
Bu
458
458
459
458
120
Ag
459
459
461
459
7.659e+38
1.3
1.635e+38
0.3
9.294e+38
1.6
121
Au
463
465
463
466
122
Au
466
467
466
467
123
Bg
467
468
467
468
5.602e+37
0.1
6.254e+37
0.1
1.186e+38
0.2
124
Ag
468
469
468
469
7.773e+38
1.4
5.912e+38
1.0
1.369e+39
2.4
125
Bu
469
470
471
473
126
Bu
473
473
475
479
127
Bg
479
479
479
484
2.527e+38
0.4
3.836e+38
0.7
6.362e+38
1.1
128
Bg
484
484
484
484
6.948e+38
1.2
9.553e+38
1.7
1.650e+39
2.9
129
Au
488
489
488
489
130
Bu
489
491
489
491
131
Ag
491
496
491
495
6.191e+39
10.9
2.189e+38
0.4
6.410e+39
11.3
132
Au
496
499
496
499
133
Bu
499
504
504
504
134
Bg
504
507
509
509
5.411e+37
0.1
9.001e+37
0.2
1.441e+38
0.3
135
Ag
509
509
518
515
4.810e+39
8.5
1.885e+38
0.3
4.998e+39
8.8
136
Au
520
520
520
520
137
Bu
520
521
521
521
138
Bu
521
532
534
534
139
Bg
534
534
536
535
9.542e+38
1.7
1.104e+39
1.9
2.058e+39
3.6
140
Ag
536
536
538
536
8.053e+37
0.1
9.547e+37
0.2
1.760e+38
0.3
141
Bu
546
546
546
546
142
Ag
546
546
548
546
3.580e+37
0.1
2.431e+37
0.0
6.011e+37
0.1
143
Au
550
551
550
552
144
Bg
553
553
553
553
1.499e+38
0.3
2.004e+38
0.4
3.503e+38
0.6
145
Ag
556
556
556
556
9.262e+39
16.3
2.398e+37
0.0
9.286e+39
16.4
146
Au
557
564
557
568
147
Ag
568
568
568
571
7.087e+39
12.5
2.804e+38
0.5
7.367e+39
13.0
148
Bu
571
571
574
574
149
Bg
574
574
575
574
150
Au
575
575
575
575
2.528e+38
0.4
2.820e+38
0.5
5.348e+38
0.9
151
Bu
575
579
576
575
152
Bg
579
580
579
579
3.543e+38
0.6
3.767e+38
0.7
7.311e+38
1.3
153
Bu
580
580
581
580
154
Au
581
585
585
581
155
Bg
591
591
591
591
5.571e+38
1.0
8.809e+38
1.6
1.438e+39
2.5
156
Ag
594
594
594
594
9.515e+39
16.8
8.065e+38
1.4
1.032e+40
18.2
157
Bg
595
595
595
595
4.446e+37
0.1
6.455e+37
0.1
1.090e+38
0.2
158
Bu
598
598
598
598
159
Ag
599
599
599
599
3.146e+39
5.5
7.580e+38
1.3
3.904e+39
6.9
160
Au
603
603
603
605
161
Bg
608
608
608
608
2.672e+38
0.5
2.870e+38
0.5
5.542e+38
1.0
162
Bu
610
610
614
610
163
Au
614
616
616
618
164
Ag
623
623
623
623
2.375e+39
4.2
6.086e+38
1.1
2.984e+39
5.3
165
Bu
625
625
626
625
166
Ag
634
634
634
634
2.107e+39
3.7
3.342e+38
0.6
2.441e+39
4.3
167
Bu
636
636
636
636
168
Bg
636
636
640
636
9.965e+37
0.2
1.546e+38
0.3
2.543e+38
0.4
169
Au
640
640
645
640
170
Ag
645
645
647
645
1.590e+39
2.8
7.113e+38
1.3
2.302e+39
4.1
171
Bg
647
647
650
647
1.120e+38
0.2
1.230e+38
0.2
2.350e+38
0.4
172
Au
650
651
656
658
173
Au
659
665
659
666
174
Ag
666
666
666
673
1.139e+38
0.2
7.735e+37
0.1
1.912e+38
0.3
175
Bu
678
678
683
678
176
Bg
683
683
687
683
2.580e+38
0.5
2.912e+38
0.5
5.491e+38
1.0
177
Bu
687
687
688
687
178
Ag
688
688
691
688
8.903e+38
1.6
2.525e+38
0.4
1.143e+39
2.0
179
Au
691
691
691
691
180
Bg
691
691
702
692
6.518e+37
0.1
7.079e+37
0.1
1.360e+38
0.2
181
Au
722
729
722
723
182
Bu
730
730
731
730
183
Ag
731
731
735
731
4.171e+38
0.7
2.140e+38
0.4
6.312e+38
1.1
184
Au
737
737
737
738
185
Bu
738
738
739
739
186
Bg
739
739
746
742
2.742e+37
0.0
3.082e+37
0.1
5.823e+37
0.1
187
Bg
758
758
758
758
5.400e+38
1.0
5.745e+38
1.0
1.115e+39
2.0
188
Ag
760
760
760
760
6.181e+38
1.1
5.590e+37
0.1
6.740e+38
1.2
189
Au
766
770
766
770
190
Bu
770
775
773
775
191
Ag
787
787
787
787
1.638e+38
0.3
6.241e+37
0.1
2.262e+38
0.4
192
Bg
791
791
791
791
7.368e+37
0.1
7.870e+37
0.1
1.524e+38
0.3
193
Bg
872
872
872
872
6.456e+38
1.1
1.066e+39
1.9
1.711e+39
3.0
194
Ag
875
875
875
875
2.474e+39
4.4
6.625e+38
1.2
3.137e+39
5.5
195
Bu
877
877
879
877
196
Au
880
896
880
883
197
Ag
940
940
940
940
7.271e+38
1.3
2.208e+38
0.4
9.480e+38
1.7
198
Bg
947
947
947
947
6.280e+38
1.1
6.992e+38
1.2
1.327e+39
2.3
199
Au
948
949
948
949
200
Bu
949
949
950
956
201
Bu
960
960
960
960
202
Ag
966
966
966
966
3.011e+40
53.0
1.522e+38
0.3
3.026e+40
53.3
203
Au
967
968
967
968
204
Au
970
972
970
972
205
Au
973
973
973
973
206
Bg
973
977
973
975
1.312e+38
0.2
1.478e+38
0.3
2.791e+38
0.5
207
Bu
977
979
979
977
208
Ag
979
982
982
979
7.569e+39
13.3
4.954e+38
0.9
8.064e+39
14.2
209
Bg
982
985
983
982
4.777e+38
0.8
6.110e+38
1.1
1.089e+39
1.9
210
Bu
985
988
988
985
211
Ag
988
990
993
988
3.585e+39
6.3
6.672e+38
1.2
4.252e+39
7.5
212
Au
996
997
996
997
213
Bg
997
999
997
997
2.160e+37
0.0
3.502e+37
0.1
5.662e+37
0.1
214
Ag
1001
1001
1001
1001
8.624e+39
15.2
7.350e+38
1.3
9.359e+39
16.5
215
Bg
1007
1007
1007
1007
1.911e+38
0.3
3.040e+38
0.5
4.951e+38
0.9
216
Ag
1009
1009
1009
1009
9.025e+38
1.6
3.169e+38
0.6
1.219e+39
2.1
217
Bu
1011
1011
1019
1011
218
Bu
1021
1021
1022
1021
219
Au
1022
1034
1030
1022
220
Bu
1035
1035
1037
1035
221
Au
1037
1043
1039
1037
222
Ag
1043
1046
1043
1043
4.533e+39
8.0
3.068e+38
0.5
4.840e+39
8.5
223
Bg
1046
1050
1046
1046
2.224e+38
0.4
3.289e+38
0.6
5.513e+38
1.0
224
Bg
1050
1052
1050
1050
1.121e+39
2.0
1.838e+39
3.2
2.959e+39
5.2
225
Bu
1052
1055
1052
1052
226
Au
1056
1068
1056
1068
227
Ag
1068
1071
1068
1071
3.577e+39
6.3
3.787e+38
0.7
3.955e+39
7.0
228
Bg
1071
1084
1071
1077
9.954e+38
1.8
1.076e+39
1.9
2.072e+39
3.6
229
Au
1084
1089
1084
1089
230
Bu
1089
1090
1090
1090
231
Ag
1090
1092
1091
1090
2.428e+39
4.3
2.029e+38
0.4
2.631e+39
4.6
232
Au
1108
1108
1108
1108
233
Bu
1108
1110
1109
1110
234
Ag
1110
1127
1110
1127
1.443e+39
2.5
1.116e+39
2.0
2.559e+39
4.5
235
Bu
1127
1129
1129
1129
236
Bg
1129
1131
1131
1131
5.893e+37
0.1
6.662e+37
0.1
1.255e+38
0.2
237
Ag
1131
1136
1136
1136
2.373e+39
4.2
2.186e+39
3.8
4.559e+39
8.0
238
Bg
1136
1141
1145
1145
7.520e+37
0.1
8.011e+37
0.1
1.553e+38
0.3
239
Bg
1145
1145
1151
1151
8.209e+38
1.4
1.033e+39
1.8
1.854e+39
3.3
240
Au
1151
1157
1157
1157
241
Ag
1157
1157
1160
1161
1.141e+39
2.0
1.062e+39
1.9
2.203e+39
3.9
242
Bu
1164
1164
1174
1164
243
Au
1174
1174
1180
1176
244
Bg
1180
1180
1190
1180
8.694e+38
1.5
1.366e+39
2.4
2.236e+39
3.9
245
Ag
1256
1256
1256
1256
1.451e+38
0.3
1.026e+38
0.2
2.477e+38
0.4
246
Bg
1257
1257
1257
1257
3.609e+38
0.6
3.856e+38
0.7
7.466e+38
1.3
247
Bu
1266
1266
1266
1266
248
Au
1266
1270
1272
1269
249
Ag
2935
2935
2935
2935
4.386e+40
77.2
5.938e+39
10.5
4.980e+40
87.7
250
Bg
2939
2939
2939
2939
3.607e+39
6.4
4.030e+39
7.1
7.638e+39
13.4
251
Au
2954
2961
2954
2961
252
Bu
2961
2965
2970
2970
253
Ag
3177
3177
3177
3177
1.873e+40
33.0
2.679e+39
4.7
2.141e+40
37.7
254
Bg
3180
3180
3180
3180
1.117e+40
19.7
1.212e+40
21.3
2.329e+40
41.0
255
Bu
3202
3202
3222
3202
256
Au
3222
3223
3236
3222
257
Au
3312
3315
3312
3316
258
Ag
3316
3316
3316
3317
4.608e+40
81.2
1.070e+40
18.8
5.679e+40
100.0
259
Bu
3317
3317
3318
3320
260
Bg
3320
3320
3320
3321
3.881e+37
0.1
5.105e+37
0.1
8.986e+37
0.2
261
Ag
3352
3352
3352
3352
1.650e+40
29.1
2.237e+39
3.9
1.874e+40
33.0
262
Bg
3356
3356
3356
3356
4.025e+39
7.1
4.602e+39
8.1
8.627e+39
15.2
263
Au
3357
3367
3357
3360
264
Bu
3367
3374
3369
3367
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.