-    BERYLLONITE     -    NaBePO4

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):  8.1599  7.7948  14.0867 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  7.9611  7.6311  13.8841 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  84 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.2470  0.0028  0.2491 
Na:  0.7343  0.4667  0.0889 
Na:  0.7686  0.0377  0.0692 
Be:  0.9205  0.1662  0.2398 
Be:  0.1001  0.6667  0.0803 
Be:  0.4327  0.1668  0.0911 
P:  0.9212  0.7838  0.2366 
P:  0.1074  0.2883  0.0810 
P:  0.4333  0.7863  0.0920 
O:  0.4349  0.2658  0.1909 
O:  0.0684  0.2687  0.1881 
O:  0.2510  0.7740  0.1261 
O:  0.7439  0.2480  0.2111 
O:  0.9482  0.2514  0.0223 
O:  0.5604  0.2551  0.0160 
O:  0.9443  0.6583  0.1519 
O:  0.2455  0.1605  0.0512 
O:  0.5446  0.6588  0.1478 
O:  0.9253  0.9708  0.1977 
O:  0.1699  0.4740  0.0623 
O:  0.4969  0.9718  0.1106 
Na:  0.2530  0.5028  0.2509 
Na:  0.7657  0.9667  0.4111 
Na:  0.7314  0.5377  0.4308 
Be:  0.5795  0.6662  0.2602 
Be:  0.3999  0.1667  0.4197 
Be:  0.0673  0.6668  0.4089 
P:  0.5788  0.2838  0.2634 
P:  0.3926  0.7883  0.4190 
P:  0.0667  0.2863  0.4080 
O:  0.0651  0.7658  0.3091 
O:  0.4316  0.7687  0.3119 
O:  0.2490  0.2740  0.3739 
O:  0.7561  0.7480  0.2889 
O:  0.5518  0.7514  0.4777 
O:  0.9396  0.7551  0.4840 
O:  0.5557  0.1583  0.3481 
O:  0.2545  0.6605  0.4488 
O:  0.9554  0.1588  0.3522 
O:  0.5747  0.4708  0.3023 
O:  0.3301  0.9740  0.4377 
O:  0.0031  0.4718  0.3894 
Na:  0.7530  0.9972  0.7509 
Na:  0.2657  0.5333  0.9111 
Na:  0.2314  0.9623  0.9308 
Be:  0.0795  0.8338  0.7602 
Be:  0.8999  0.3333  0.9197 
Be:  0.5673  0.8332  0.9089 
P:  0.0788  0.2162  0.7634 
P:  0.8926  0.7117  0.9190 
P:  0.5667  0.2137  0.9080 
O:  0.5651  0.7342  0.8091 
O:  0.9316  0.7313  0.8119 
O:  0.7490  0.2260  0.8739 
O:  0.2561  0.7520  0.7889 
O:  0.0518  0.7486  0.9777 
O:  0.4396  0.7449  0.9840 
O:  0.0557  0.3417  0.8481 
O:  0.7545  0.8395  0.9488 
O:  0.4554  0.3412  0.8522 
O:  0.0747  0.0292  0.8023 
O:  0.8301  0.5260  0.9377 
O:  0.5031  0.0282  0.8894 
Na:  0.7470  0.4972  0.7491 
Na:  0.2343  0.0333  0.5889 
Na:  0.2686  0.4623  0.5692 
Be:  0.4205  0.3338  0.7398 
Be:  0.6001  0.8333  0.5803 
Be:  0.9327  0.3332  0.5911 
P:  0.4212  0.7162  0.7366 
P:  0.6074  0.2117  0.5810 
P:  0.9333  0.7137  0.5920 
O:  0.9349  0.2342  0.6909 
O:  0.5684  0.2313  0.6881 
O:  0.7510  0.7260  0.6261 
O:  0.2439  0.2520  0.7111 
O:  0.4482  0.2486  0.5223 
O:  0.0604  0.2449  0.5160 
O:  0.4443  0.8417  0.6519 
O:  0.7455  0.3395  0.5512 
O:  0.0446  0.8412  0.6478 
O:  0.4253  0.5292  0.6977 
O:  0.6699  0.0260  0.5623 
O:  0.9969  0.5282  0.6106 
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
68
68
68
68
3.305e+37
0.0
1.954e+37
0.0
5.259e+37
0.1
5
Bg
70
70
70
70
4.536e+37
0.1
4.889e+37
0.1
9.426e+37
0.1
6
Bu
79
79
79
80
7
Ag
80
80
80
80
1.546e+37
0.0
1.517e+37
0.0
3.062e+37
0.0
8
Ag
95
95
95
95
4.337e+37
0.1
2.451e+37
0.0
6.788e+37
0.1
9
Au
96
96
96
96
10
Bg
99
99
99
99
4.990e+36
0.0
6.861e+36
0.0
1.185e+37
0.0
11
Bu
99
99
99
101
12
Au
105
105
105
105
13
Bg
107
107
107
107
1.965e+37
0.0
2.359e+37
0.0
4.324e+37
0.1
14
Au
116
116
116
116
15
Ag
119
119
119
119
4.202e+37
0.1
2.859e+37
0.0
7.060e+37
0.1
16
Bg
121
121
121
121
2.592e+37
0.0
3.564e+37
0.0
6.156e+37
0.1
17
Au
121
121
123
121
18
Au
123
123
125
123
19
Ag
125
125
126
125
1.250e+37
0.0
1.534e+37
0.0
2.784e+37
0.0
20
Bu
126
126
128
128
21
Bu
128
129
128
129
22
Ag
129
131
129
131
1.748e+38
0.2
9.682e+37
0.1
2.716e+38
0.3
23
Ag
131
131
131
131
1.283e+38
0.2
2.939e+37
0.0
1.577e+38
0.2
24
Bg
131
133
131
132
1.402e+38
0.2
2.662e+37
0.0
1.668e+38
0.2
25
Bg
133
134
133
133
5.831e+37
0.1
6.329e+37
0.1
1.216e+38
0.1
26
Au
135
135
136
135
27
Bu
142
142
142
142
28
Au
142
142
142
142
29
Au
142
143
143
142
30
Bg
143
144
144
143
8.721e+37
0.1
1.423e+38
0.2
2.295e+38
0.3
31
Ag
144
146
145
144
7.239e+38
0.9
1.881e+38
0.2
9.120e+38
1.1
32
Ag
147
147
147
147
33
Ag
147
147
147
148
2.152e+38
0.3
7.766e+37
0.1
2.928e+38
0.4
34
Bg
152
152
152
152
35
Bg
153
153
153
153
5.179e+37
0.1
5.797e+37
0.1
1.098e+38
0.1
36
Ag
154
154
154
154
5.997e+37
0.1
2.993e+37
0.0
8.989e+37
0.1
37
Ag
154
154
154
154
4.461e+37
0.1
2.226e+37
0.0
6.687e+37
0.1
38
Bu
158
160
158
160
39
Au
162
162
163
162
40
Bg
163
163
163
163
1.041e+38
0.1
1.748e+38
0.2
2.789e+38
0.3
41
Au
164
164
164
164
42
Au
164
165
165
165
43
Bg
165
166
166
167
3.577e+37
0.0
4.428e+37
0.1
8.005e+37
0.1
44
Ag
168
168
168
168
4.336e+38
0.5
3.342e+38
0.4
7.678e+38
0.9
45
Ag
175
175
175
175
1.889e+38
0.2
1.597e+38
0.2
3.486e+38
0.4
46
Bu
175
177
175
176
47
Au
180
180
182
180
48
Bu
182
186
186
186
49
Bg
186
190
186
190
1.439e+36
0.0
1.979e+36
0.0
3.419e+36
0.0
50
Bg
190
191
190
191
5.680e+37
0.1
6.806e+37
0.1
1.249e+38
0.2
51
Au
191
191
192
193
52
Bg
195
195
195
195
1.033e+37
0.0
1.234e+37
0.0
2.267e+37
0.0
53
Au
198
198
198
198
54
Ag
200
200
200
200
1.961e+38
0.2
6.029e+37
0.1
2.564e+38
0.3
55
Au
200
200
201
200
56
Ag
201
201
206
201
2.995e+38
0.4
3.048e+37
0.0
3.300e+38
0.4
57
Bg
206
206
206
206
58
Bg
206
207
207
207
1.328e+37
0.0
1.826e+37
0.0
3.154e+37
0.0
59
Au
208
208
208
208
60
Bu
208
208
211
209
61
Bg
211
211
212
211
3.247e+37
0.0
5.447e+37
0.1
8.693e+37
0.1
62
Bu
212
212
212
214
63
Ag
223
223
223
223
2.539e+38
0.3
4.674e+37
0.1
3.006e+38
0.4
64
Bu
227
227
227
227
65
Bg
227
227
228
227
66
Bg
228
228
228
228
5.583e+37
0.1
6.300e+37
0.1
1.188e+38
0.1
67
Ag
233
233
233
233
2.204e+38
0.3
1.871e+38
0.2
4.074e+38
0.5
68
Ag
234
234
234
234
3.266e+38
0.4
2.668e+38
0.3
5.934e+38
0.7
69
Bu
234
235
234
234
70
Ag
236
236
236
236
3.837e+38
0.5
3.193e+38
0.4
7.029e+38
0.9
71
Bg
238
238
238
238
4.021e+38
0.5
6.718e+38
0.8
1.074e+39
1.3
72
Ag
240
240
240
240
3.337e+38
0.4
1.239e+38
0.2
4.575e+38
0.6
73
Au
240
240
240
240
74
Bu
249
250
249
249
75
Au
250
251
251
250
76
Ag
251
255
251
251
3.911e+38
0.5
7.061e+37
0.1
4.617e+38
0.6
77
Bg
256
256
256
256
1.657e+37
0.0
2.279e+37
0.0
3.936e+37
0.0
78
Ag
258
258
258
258
3.704e+37
0.0
1.835e+37
0.0
5.539e+37
0.1
79
Bu
265
266
265
266
80
Au
266
266
266
270
81
Ag
274
274
274
274
1.563e+38
0.2
1.061e+38
0.1
2.623e+38
0.3
82
Bg
275
275
275
275
2.218e+37
0.0
3.050e+37
0.0
5.268e+37
0.1
83
Bu
278
279
278
279
84
Au
280
280
280
280
85
Bg
281
281
281
281
1.743e+37
0.0
2.932e+37
0.0
4.676e+37
0.1
86
Ag
286
286
286
286
2.760e+38
0.3
1.134e+38
0.1
3.894e+38
0.5
87
Bg
290
290
290
290
8.051e+37
0.1
1.280e+38
0.2
2.085e+38
0.3
88
Au
294
294
294
294
89
Ag
294
294
294
294
1.745e+38
0.2
1.818e+38
0.2
3.564e+38
0.4
90
Bu
296
296
296
296
91
Ag
300
300
300
300
9.610e+37
0.1
7.735e+37
0.1
1.734e+38
0.2
92
Au
303
303
303
303
93
Ag
308
308
308
308
4.792e+38
0.6
5.526e+37
0.1
5.344e+38
0.6
94
Ag
311
311
311
311
3.611e+38
0.4
5.021e+37
0.1
4.113e+38
0.5
95
Bu
313
313
313
313
96
Bg
321
321
321
321
1.034e+37
0.0
1.739e+37
0.0
2.773e+37
0.0
97
Au
322
322
323
322
98
Bg
324
324
324
324
6.655e+37
0.1
1.077e+38
0.1
1.743e+38
0.2
99
Au
326
326
326
326
100
Bu
330
330
330
330
101
Bg
334
334
334
334
8.845e+36
0.0
9.565e+36
0.0
1.841e+37
0.0
102
Bu
338
338
338
338
103
Au
344
344
345
344
104
Bu
345
345
345
345
105
Bu
351
351
351
352
106
Bg
359
359
359
359
2.716e+38
0.3
2.933e+38
0.4
5.649e+38
0.7
107
Ag
360
360
360
360
4.901e+39
6.0
9.376e+37
0.1
4.995e+39
6.1
108
Au
362
362
362
362
109
Au
384
384
384
384
110
Ag
394
394
394
394
2.252e+39
2.7
1.348e+38
0.2
2.386e+39
2.9
111
Bu
395
395
395
395
112
Au
400
400
400
400
113
Bu
408
408
408
408
114
Bg
412
412
412
412
6.496e+38
0.8
8.932e+38
1.1
1.543e+39
1.9
115
Bu
416
416
416
416
116
Bg
425
425
425
425
8.567e+37
0.1
1.100e+38
0.1
1.956e+38
0.2
117
Au
426
426
426
426
118
Ag
428
428
428
428
1.034e+39
1.3
2.450e+38
0.3
1.279e+39
1.6
119
Bg
443
443
443
443
2.034e+38
0.2
2.492e+38
0.3
4.526e+38
0.5
120
Ag
453
453
453
453
5.801e+38
0.7
2.677e+38
0.3
8.478e+38
1.0
121
Au
456
456
456
456
122
Bg
458
458
458
458
7.591e+38
0.9
1.219e+39
1.5
1.978e+39
2.4
123
Ag
460
460
460
460
7.073e+38
0.9
1.879e+38
0.2
8.953e+38
1.1
124
Bu
463
463
463
464
125
Bu
464
464
464
464
126
Bg
465
465
465
465
2.400e+37
0.0
2.573e+37
0.0
4.974e+37
0.1
127
Au
467
467
468
467
128
Ag
469
469
469
469
1.683e+40
20.4
5.164e+37
0.1
1.688e+40
20.5
129
Bu
473
473
473
473
130
Ag
474
474
474
474
2.607e+39
3.2
1.078e+38
0.1
2.715e+39
3.3
131
Bg
479
479
479
479
4.850e+37
0.1
5.723e+37
0.1
1.057e+38
0.1
132
Au
483
483
485
483
133
Ag
486
486
486
486
1.901e+38
0.2
1.094e+38
0.1
2.994e+38
0.4
134
Bu
493
493
493
493
135
Bg
501
501
501
501
2.706e+38
0.3
3.799e+38
0.5
6.505e+38
0.8
136
Au
502
502
507
502
137
Au
512
512
512
512
138
Bu
514
515
514
514
139
Bg
516
516
516
516
6.742e+38
0.8
1.118e+39
1.4
1.792e+39
2.2
140
Ag
521
521
521
521
1.236e+39
1.5
9.800e+38
1.2
2.216e+39
2.7
141
Bg
529
529
529
529
3.734e+37
0.0
6.295e+37
0.1
1.003e+38
0.1
142
Ag
530
530
530
530
1.219e+39
1.5
1.509e+39
1.8
2.728e+39
3.3
143
Au
531
531
533
531
144
Bu
533
533
533
533
145
Au
534
534
535
534
146
Bu
535
539
535
536
147
Ag
540
540
540
540
8.443e+38
1.0
6.363e+38
0.8
1.481e+39
1.8
148
Bg
543
543
543
543
2.540e+38
0.3
3.284e+38
0.4
5.824e+38
0.7
149
Au
545
545
549
545
150
Au
549
549
549
549
2.266e+39
2.8
1.414e+39
1.7
3.680e+39
4.5
151
Au
549
549
551
549
9.851e+36
0.0
6.117e+36
0.0
1.597e+37
0.0
152
Bg
551
551
556
551
6.811e+38
0.8
7.269e+38
0.9
1.408e+39
1.7
153
Bg
556
556
561
556
2.745e+38
0.3
2.921e+38
0.4
5.666e+38
0.7
154
Ag
561
561
562
561
1.790e+39
2.2
6.477e+38
0.8
2.438e+39
3.0
155
Bu
562
563
563
562
156
Ag
563
565
564
563
8.968e+38
1.1
3.922e+38
0.5
1.289e+39
1.6
157
Bu
566
574
566
574
158
Bg
574
576
574
576
8.467e+38
1.0
1.200e+39
1.5
2.046e+39
2.5
159
Au
576
580
579
580
160
Bu
580
586
580
586
161
Ag
586
592
586
593
6.317e+38
0.8
6.664e+38
0.8
1.298e+39
1.6
162
Ag
593
593
593
593
1.303e+38
0.2
1.185e+38
0.1
2.488e+38
0.3
163
Bg
593
593
593
597
2.935e+38
0.4
2.554e+38
0.3
5.490e+38
0.7
164
Bg
605
605
605
605
6.321e+38
0.8
8.794e+38
1.1
1.512e+39
1.8
165
Bu
620
621
620
621
166
Bu
625
625
625
625
167
Au
628
628
630
628
168
Au
633
633
634
633
169
Au
700
700
700
700
170
Bu
700
700
707
703
171
Bu
707
707
707
707
172
Bg
707
709
708
707
3.457e+37
0.0
4.753e+37
0.1
8.210e+37
0.1
173
Au
711
711
720
711
174
Ag
720
720
720
720
7.647e+37
0.1
5.904e+37
0.1
1.355e+38
0.2
175
Au
728
728
736
728
176
Ag
736
736
737
736
3.104e+37
0.0
1.454e+37
0.0
4.558e+37
0.1
177
Bu
737
738
740
738
178
Ag
740
740
743
740
1.414e+38
0.2
7.383e+37
0.1
2.152e+38
0.3
179
Bg
743
743
753
743
5.797e+37
0.1
8.813e+37
0.1
1.461e+38
0.2
180
Bu
753
757
757
753
181
Bg
757
760
759
757
4.049e+36
0.0
4.310e+36
0.0
8.359e+36
0.0
182
Au
760
761
761
760
183
Ag
761
761
761
761
2.046e+37
0.0
1.606e+37
0.0
3.652e+37
0.0
184
Ag
761
762
762
762
185
Ag
762
768
763
768
6.258e+37
0.1
3.815e+37
0.0
1.007e+38
0.1
186
Bg
770
770
770
770
2.405e+37
0.0
3.738e+37
0.0
6.144e+37
0.1
187
Au
771
771
776
771
188
Bg
776
776
776
776
1.374e+37
0.0
2.131e+37
0.0
3.505e+37
0.0
189
Bu
776
776
777
785
190
Bu
785
786
785
786
191
Bg
786
791
786
791
2.711e+37
0.0
2.931e+37
0.0
5.642e+37
0.1
192
Ag
791
791
791
791
1.168e+37
0.0
1.915e+37
0.0
3.082e+37
0.0
193
Bg
791
793
791
793
5.576e+37
0.1
2.517e+37
0.0
8.093e+37
0.1
194
Ag
793
794
793
794
1.337e+38
0.2
7.126e+37
0.1
2.050e+38
0.2
195
Au
794
799
795
799
196
Au
799
807
800
806
197
Bu
808
809
808
809
198
Ag
809
811
809
811
5.465e+37
0.1
6.318e+37
0.1
1.178e+38
0.1
199
Au
811
814
814
814
200
Bg
814
815
815
815
2.556e+37
0.0
3.795e+37
0.0
6.351e+37
0.1
201
Au
815
820
817
821
202
Ag
821
821
821
824
3.524e+38
0.4
1.957e+36
0.0
3.543e+38
0.4
203
Bu
825
828
825
828
204
Bg
828
833
828
831
1.381e+38
0.2
2.272e+38
0.3
3.653e+38
0.4
205
Ag
994
994
994
994
8.210e+40
99.7
2.429e+38
0.3
8.234e+40
100.0
206
Bg
1005
1005
1005
1005
7.951e+37
0.1
8.451e+37
0.1
1.640e+38
0.2
207
Au
1007
1007
1009
1007
208
Bu
1009
1010
1009
1014
209
Au
1014
1014
1014
1015
210
Bg
1015
1015
1015
1015
1.382e+37
0.0
2.260e+37
0.0
3.641e+37
0.0
211
Bu
1016
1017
1016
1016
212
Ag
1017
1018
1017
1017
1.628e+39
2.0
1.537e+39
1.9
3.165e+39
3.8
213
Bu
1024
1025
1024
1025
214
Bg
1025
1026
1025
1025
1.779e+38
0.2
2.907e+38
0.4
4.685e+38
0.6
215
Au
1028
1028
1028
1028
216
Ag
1029
1029
1029
1029
1.359e+39
1.7
4.338e+38
0.5
1.793e+39
2.2
217
Bu
1036
1040
1036
1038
218
Bg
1040
1040
1040
1040
4.247e+38
0.5
6.806e+38
0.8
1.105e+39
1.3
219
Bu
1042
1042
1042
1042
220
Ag
1042
1042
1042
1042
7.890e+36
0.0
5.778e+36
0.0
1.367e+37
0.0
221
Ag
1042
1045
1043
1045
1.960e+39
2.4
1.392e+39
1.7
3.352e+39
4.1
222
Ag
1045
1046
1045
1046
1.583e+39
1.9
2.079e+39
2.5
3.662e+39
4.4
223
Bg
1046
1050
1046
1050
3.549e+38
0.4
4.880e+38
0.6
8.429e+38
1.0
224
Au
1050
1051
1051
1051
225
Ag
1051
1052
1052
1052
9.420e+39
11.4
1.827e+39
2.2
1.125e+40
13.7
226
Bg
1052
1053
1053
1053
1.160e+38
0.1
1.500e+38
0.2
2.660e+38
0.3
227
Au
1053
1053
1054
1053
228
Bu
1054
1057
1055
1057
229
Au
1057
1059
1059
1059
230
Bg
1059
1059
1061
1060
3.472e+38
0.4
3.997e+38
0.5
7.469e+38
0.9
231
Ag
1061
1061
1062
1061
2.227e+39
2.7
5.105e+38
0.6
2.737e+39
3.3
232
Bu
1062
1064
1064
1063
233
Bu
1064
1065
1065
1065
234
Ag
1065
1066
1065
1066
4.844e+38
0.6
1.392e+38
0.2
6.236e+38
0.8
235
Bg
1066
1067
1066
1067
6.450e+38
0.8
8.576e+38
1.0
1.503e+39
1.8
236
Au
1067
1069
1069
1069
237
Ag
1069
1072
1072
1072
2.990e+38
0.4
2.284e+38
0.3
5.274e+38
0.6
238
Ag
1072
1077
1077
1077
4.003e+38
0.5
1.685e+38
0.2
5.688e+38
0.7
239
Au
1077
1079
1079
1079
240
Bg
1079
1087
1087
1087
4.361e+37
0.1
5.170e+37
0.1
9.530e+37
0.1
241
Bu
1087
1130
1134
1133
242
Bu
1134
1136
1135
1136
243
Au
1136
1139
1138
1139
244
Ag
1139
1141
1139
1140
1.944e+38
0.2
2.173e+38
0.3
4.117e+38
0.5
245
Bg
1141
1143
1141
1141
2.004e+38
0.2
3.376e+38
0.4
5.380e+38
0.7
246
Au
1143
1143
1143
1143
247
Ag
1143
1144
1144
1144
248
Ag
1144
1154
1154
1154
1.240e+38
0.2
7.444e+37
0.1
1.985e+38
0.2
249
Bg
1154
1158
1160
1157
1.839e+38
0.2
2.363e+38
0.3
4.202e+38
0.5
250
Au
1160
1160
1160
1160
251
Au
1160
1172
1172
1172
252
Bg
1172
1177
1188
1177
3.034e+38
0.4
3.873e+38
0.5
6.907e+38
0.8
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.