-    CLINOBEHOITE     -    BeOH2

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:  P2_1 
Lattice parameters (Å):  11.0200  4.7460  8.6460 
Angles (°):  90  98.94  90 

Symmetry (theoretical): 

Space group:  P2_1 
Lattice parameters (Å):  10.8424  4.4972  8.2937 
Angles (°):  90  100.32  90 

Cell contents: 

Number of atoms:  60 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Be:  0.3221  0.5705  0.4174 
Be:  0.3246  0.0696  0.2282 
Be:  0.3237  0.3662  0.9171 
Be:  0.6776  0.3685  0.2731 
Be:  0.9133  0.2005  0.4787 
Be:  0.0868  0.2149  0.0215 
O:  0.3764  0.2424  0.4005 
O:  0.3685  0.7416  0.2711 
O:  0.3823  0.7325  0.5847 
O:  0.1760  0.5687  0.4052 
O:  0.3842  0.2113  0.0847 
O:  0.1762  0.0872  0.1818 
O:  0.3709  0.6980  0.9011 
O:  0.1714  0.3298  0.8878 
O:  0.3629  0.1981  0.7669 
O:  0.0034  0.9545  0.4231 
O:  0.0023  0.4697  0.0778 
O:  0.8294  0.3220  0.3057 
H:  0.3719  0.0884  0.4843 
H:  0.6317  0.3498  0.0133 
H:  0.6117  0.8363  0.3117 
H:  0.3909  0.6020  0.1914 
H:  0.1470  0.3927  0.3387 
H:  0.5230  0.2467  0.4057 
H:  0.9675  0.8776  0.3154 
H:  0.1466  0.9066  0.2295 
H:  0.8356  0.1552  0.2282 
H:  0.8342  0.6637  0.1929 
H:  0.9666  0.3977  0.1700 
H:  0.4783  0.1997  0.0963 
Be:  0.6779  0.0705  0.5826 
Be:  0.6754  0.5696  0.7718 
Be:  0.6763  0.8662  0.0829 
Be:  0.3224  0.8685  0.7269 
Be:  0.0867  0.7005  0.5213 
Be:  0.9132  0.7149  0.9785 
O:  0.6236  0.7424  0.5995 
O:  0.6315  0.2416  0.7289 
O:  0.6177  0.2325  0.4153 
O:  0.8240  0.0687  0.5948 
O:  0.6158  0.7113  0.9153 
O:  0.8238  0.5872  0.8182 
O:  0.6291  0.1980  0.0989 
O:  0.8286  0.8298  0.1122 
O:  0.6371  0.6981  0.2331 
O:  0.9966  0.4545  0.5769 
O:  0.9977  0.9697  0.9222 
O:  0.1706  0.8220  0.6943 
H:  0.6281  0.5884  0.5157 
H:  0.3683  0.8498  0.9867 
H:  0.3883  0.3363  0.6883 
H:  0.6091  0.1020  0.8086 
H:  0.8530  0.8927  0.6613 
H:  0.4770  0.7467  0.5943 
H:  0.0325  0.3776  0.6846 
H:  0.8534  0.4066  0.7705 
H:  0.1644  0.6552  0.7718 
H:  0.1658  0.1637  0.8071 
H:  0.0334  0.8977  0.8300 
H:  0.5217  0.6997  0.9037 
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
A
39
39
40
39
3.562e+39
5.0
1.124e+39
1.6
4.685e+39
6.6
5
B
66
67
66
66
3.188e+38
0.4
3.573e+38
0.5
6.761e+38
1.0
6
A
101
101
101
101
9.131e+38
1.3
1.061e+39
1.5
1.974e+39
2.8
7
A
108
108
110
108
4.918e+38
0.7
3.497e+38
0.5
8.415e+38
1.2
8
B
132
136
132
132
1.269e+38
0.2
1.497e+38
0.2
2.766e+38
0.4
9
A
136
137
137
136
1.139e+39
1.6
1.457e+39
2.0
2.596e+39
3.6
10
A
138
138
140
138
1.055e+39
1.5
1.180e+38
0.2
1.173e+39
1.6
11
B
140
140
140
140
1.048e+38
0.1
1.441e+38
0.2
2.490e+38
0.3
12
B
170
171
170
170
3.134e+38
0.4
3.528e+38
0.5
6.662e+38
0.9
13
B
173
173
173
174
9.739e+38
1.4
1.563e+39
2.2
2.537e+39
3.6
14
A
174
174
178
174
3.186e+38
0.4
9.975e+37
0.1
4.184e+38
0.6
15
A
178
178
191
178
1.006e+39
1.4
1.059e+39
1.5
2.066e+39
2.9
16
A
198
198
199
198
1.983e+39
2.8
6.232e+38
0.9
2.606e+39
3.7
17
B
199
199
199
200
9.080e+37
0.1
1.521e+38
0.2
2.429e+38
0.3
18
B
211
211
211
211
1.802e+38
0.3
2.913e+38
0.4
4.715e+38
0.7
19
A
212
212
212
212
1.811e+39
2.5
3.063e+38
0.4
2.118e+39
3.0
20
B
217
219
217
218
7.032e+37
0.1
8.595e+37
0.1
1.563e+38
0.2
21
A
219
221
221
219
5.913e+38
0.8
2.203e+38
0.3
8.116e+38
1.1
22
A
228
228
232
228
3.242e+38
0.5
3.778e+38
0.5
7.020e+38
1.0
23
B
234
234
234
234
2.312e+37
0.0
3.475e+37
0.0
5.787e+37
0.1
24
B
235
235
235
237
8.289e+37
0.1
9.061e+37
0.1
1.735e+38
0.2
25
A
237
237
240
238
1.793e+39
2.5
1.406e+38
0.2
1.934e+39
2.7
26
B
244
244
244
244
5.747e+36
0.0
7.902e+36
0.0
1.365e+37
0.0
27
A
253
253
255
253
1.595e+39
2.2
4.094e+37
0.1
1.636e+39
2.3
28
A
255
255
258
255
5.226e+38
0.7
2.926e+38
0.4
8.151e+38
1.1
29
B
269
270
269
270
1.730e+38
0.2
1.856e+38
0.3
3.586e+38
0.5
30
B
275
275
275
275
2.393e+37
0.0
2.804e+37
0.0
5.197e+37
0.1
31
A
276
276
276
276
1.695e+38
0.2
1.082e+38
0.2
2.777e+38
0.4
32
B
287
287
287
289
6.936e+37
0.1
9.538e+37
0.1
1.647e+38
0.2
33
B
291
299
291
291
6.750e+37
0.1
1.095e+38
0.2
1.770e+38
0.2
34
A
299
300
299
299
8.967e+37
0.1
3.488e+36
0.0
9.315e+37
0.1
35
B
300
301
300
300
1.859e+38
0.3
2.722e+38
0.4
4.581e+38
0.6
36
A
307
307
309
307
2.429e+39
3.4
4.256e+38
0.6
2.855e+39
4.0
37
B
317
318
317
317
9.557e+37
0.1
1.540e+38
0.2
2.496e+38
0.4
38
B
326
327
326
326
6.173e+37
0.1
8.488e+37
0.1
1.466e+38
0.2
39
A
334
334
334
334
5.855e+38
0.8
4.649e+38
0.7
1.050e+39
1.5
40
A
347
347
347
347
2.129e+38
0.3
1.318e+38
0.2
3.447e+38
0.5
41
A
356
356
356
356
4.017e+38
0.6
2.699e+38
0.4
6.716e+38
0.9
42
A
364
364
364
364
1.775e+38
0.2
9.634e+37
0.1
2.739e+38
0.4
43
B
368
369
368
370
1.642e+38
0.2
2.667e+38
0.4
4.309e+38
0.6
44
B
371
375
371
376
2.195e+38
0.3
2.919e+38
0.4
5.115e+38
0.7
45
A
376
376
376
380
2.136e+39
3.0
6.739e+37
0.1
2.204e+39
3.1
46
B
381
381
381
381
1.486e+37
0.0
2.494e+37
0.0
3.980e+37
0.1
47
A
394
394
394
394
2.290e+38
0.3
2.631e+38
0.4
4.921e+38
0.7
48
B
397
399
397
399
1.793e+37
0.0
1.931e+37
0.0
3.724e+37
0.1
49
A
399
400
399
403
4.400e+38
0.6
1.562e+38
0.2
5.962e+38
0.8
50
B
403
413
403
405
3.784e+37
0.1
5.203e+37
0.1
8.988e+37
0.1
51
B
418
424
418
418
6.705e+36
0.0
7.295e+36
0.0
1.400e+37
0.0
52
B
427
427
427
427
1.307e+37
0.0
2.185e+37
0.0
3.492e+37
0.0
53
A
427
432
428
427
5.652e+39
7.9
7.652e+37
0.1
5.729e+39
8.1
54
B
436
436
436
436
9.404e+37
0.1
1.293e+38
0.2
2.234e+38
0.3
55
A
437
437
437
437
2.598e+38
0.4
3.162e+38
0.4
5.760e+38
0.8
56
B
442
442
442
442
1.130e+39
1.6
1.904e+39
2.7
3.034e+39
4.3
57
A
445
445
446
445
3.223e+38
0.5
1.086e+38
0.2
4.309e+38
0.6
58
A
448
448
448
448
2.997e+38
0.4
2.337e+38
0.3
5.334e+38
0.7
59
A
456
456
457
456
1.703e+39
2.4
7.119e+38
1.0
2.415e+39
3.4
60
B
460
460
460
461
5.107e+37
0.1
7.022e+37
0.1
1.213e+38
0.2
61
A
464
464
470
464
1.000e+38
0.1
7.346e+37
0.1
1.735e+38
0.2
62
A
472
472
472
472
2.085e+39
2.9
5.540e+38
0.8
2.639e+39
3.7
63
B
473
473
473
473
3.197e+38
0.4
4.839e+38
0.7
8.036e+38
1.1
64
A
480
480
483
480
3.476e+39
4.9
1.507e+38
0.2
3.627e+39
5.1
65
B
483
488
483
483
2.281e+36
0.0
3.848e+36
0.0
6.128e+36
0.0
66
B
488
493
488
488
2.603e+37
0.0
4.379e+37
0.1
6.982e+37
0.1
67
A
493
497
493
493
4.167e+38
0.6
1.221e+38
0.2
5.387e+38
0.8
68
B
503
506
503
504
2.280e+37
0.0
3.842e+37
0.1
6.122e+37
0.1
69
B
514
514
514
514
1.412e+39
2.0
2.290e+39
3.2
3.702e+39
5.2
70
A
514
514
514
514
1.445e+38
0.2
6.182e+37
0.1
2.063e+38
0.3
71
B
529
529
529
529
4.449e+38
0.6
4.743e+38
0.7
9.191e+38
1.3
72
A
529
529
530
529
7.918e+37
0.1
4.927e+37
0.1
1.285e+38
0.2
73
A
539
539
539
539
2.380e+39
3.3
1.603e+38
0.2
2.540e+39
3.6
74
A
543
543
544
543
2.387e+39
3.4
2.094e+39
2.9
4.481e+39
6.3
75
B
565
565
565
565
6.535e+37
0.1
8.353e+37
0.1
1.489e+38
0.2
76
A
578
578
578
578
2.883e+37
0.0
1.587e+37
0.0
4.470e+37
0.1
77
B
579
579
579
579
3.412e+38
0.5
5.558e+38
0.8
8.970e+38
1.3
78
A
607
607
611
607
3.116e+38
0.4
1.358e+38
0.2
4.475e+38
0.6
79
B
620
621
620
622
1.648e+39
2.3
2.378e+39
3.3
4.026e+39
5.7
80
A
627
627
627
627
1.565e+38
0.2
1.644e+38
0.2
3.209e+38
0.5
81
B
634
635
634
634
3.349e+36
0.0
3.957e+36
0.0
7.306e+36
0.0
82
B
646
646
646
646
83
A
669
669
669
669
1.017e+39
1.4
1.278e+39
1.8
2.294e+39
3.2
84
B
673
675
673
676
1.286e+38
0.2
2.142e+38
0.3
3.428e+38
0.5
85
A
685
685
685
685
5.238e+38
0.7
6.846e+38
1.0
1.208e+39
1.7
86
A
688
688
689
688
5.049e+38
0.7
2.509e+37
0.0
5.300e+38
0.7
87
B
692
692
692
693
1.265e+38
0.2
1.739e+38
0.2
3.004e+38
0.4
88
A
706
706
712
706
3.163e+38
0.4
2.638e+38
0.4
5.800e+38
0.8
89
B
715
715
715
717
1.373e+38
0.2
1.995e+38
0.3
3.368e+38
0.5
90
B
719
726
719
719
1.012e+37
0.0
1.546e+37
0.0
2.558e+37
0.0
91
A
731
731
732
731
5.659e+38
0.8
6.168e+38
0.9
1.183e+39
1.7
92
A
735
735
736
735
2.793e+38
0.4
1.199e+38
0.2
3.992e+38
0.6
93
B
742
742
742
743
1.507e+37
0.0
2.529e+37
0.0
4.036e+37
0.1
94
A
748
748
751
748
1.131e+38
0.2
1.004e+38
0.1
2.136e+38
0.3
95
B
751
755
752
758
1.402e+38
0.2
2.157e+38
0.3
3.558e+38
0.5
96
B
759
759
759
759
8.715e+38
1.2
1.380e+39
1.9
2.252e+39
3.2
97
A
762
762
763
762
2.601e+38
0.4
3.444e+37
0.0
2.945e+38
0.4
98
B
765
766
765
768
5.804e+37
0.1
9.456e+37
0.1
1.526e+38
0.2
99
A
768
768
772
769
2.018e+38
0.3
1.331e+38
0.2
3.349e+38
0.5
100
A
772
772
775
772
1.453e+38
0.2
1.146e+38
0.2
2.598e+38
0.4
101
B
775
779
778
778
3.651e+38
0.5
5.293e+38
0.7
8.944e+38
1.3
102
B
780
780
780
780
4.702e+38
0.7
5.976e+38
0.8
1.068e+39
1.5
103
A
780
780
781
780
3.265e+38
0.5
2.438e+38
0.3
5.702e+38
0.8
104
B
781
784
786
783
1.176e+38
0.2
1.813e+38
0.3
2.988e+38
0.4
105
A
789
789
792
789
1.327e+38
0.2
9.737e+37
0.1
2.301e+38
0.3
106
B
792
792
792
792
8.985e+37
0.1
1.415e+38
0.2
2.313e+38
0.3
107
A
795
795
795
795
3.775e+38
0.5
2.842e+38
0.4
6.617e+38
0.9
108
A
796
796
797
796
1.127e+38
0.2
2.631e+37
0.0
1.390e+38
0.2
109
B
797
803
797
803
2.667e+38
0.4
3.096e+38
0.4
5.763e+38
0.8
110
A
803
805
806
805
1.520e+38
0.2
1.222e+38
0.2
2.742e+38
0.4
111
B
808
810
808
814
1.322e+38
0.2
1.712e+38
0.2
3.034e+38
0.4
112
A
819
819
821
819
2.732e+38
0.4
2.856e+38
0.4
5.588e+38
0.8
113
B
821
827
830
831
4.679e+37
0.1
6.725e+37
0.1
1.140e+38
0.2
114
A
833
833
833
833
2.804e+38
0.4
2.382e+37
0.0
3.043e+38
0.4
115
B
837
842
837
837
5.180e+38
0.7
5.595e+38
0.8
1.077e+39
1.5
116
B
845
845
845
851
1.708e+38
0.2
2.881e+38
0.4
4.589e+38
0.6
117
A
851
851
851
852
2.318e+38
0.3
2.133e+38
0.3
4.451e+38
0.6
118
B
855
857
855
859
8.656e+36
0.0
1.458e+37
0.0
2.323e+37
0.0
119
A
859
859
859
862
8.481e+37
0.1
5.197e+37
0.1
1.368e+38
0.2
120
B
864
864
864
865
3.890e+38
0.5
4.279e+38
0.6
8.168e+38
1.1
121
B
866
888
866
888
2.612e+38
0.4
4.402e+38
0.6
7.014e+38
1.0
122
A
888
909
909
910
7.125e+37
0.1
4.773e+37
0.1
1.190e+38
0.2
123
B
912
915
912
915
2.342e+37
0.0
3.399e+37
0.0
5.740e+37
0.1
124
A
915
942
932
936
5.972e+37
0.1
4.448e+37
0.1
1.042e+38
0.1
125
B
948
955
948
948
4.146e+37
0.1
5.503e+37
0.1
9.649e+37
0.1
126
A
959
959
962
959
4.809e+38
0.7
3.895e+38
0.5
8.704e+38
1.2
127
B
963
986
963
974
8.914e+36
0.0
1.319e+37
0.0
2.210e+37
0.0
128
A
986
986
991
986
2.217e+38
0.3
1.658e+38
0.2
3.876e+38
0.5
129
B
1000
1000
1000
1000
1.428e+39
2.0
1.997e+39
2.8
3.425e+39
4.8
130
A
1000
1000
1011
1000
9.162e+38
1.3
6.178e+38
0.9
1.534e+39
2.2
131
B
1011
1012
1024
1013
3.446e+38
0.5
5.558e+38
0.8
9.004e+38
1.3
132
A
1026
1026
1035
1026
4.499e+38
0.6
4.222e+38
0.6
8.722e+38
1.2
133
A
1044
1044
1046
1044
4.787e+38
0.7
5.908e+38
0.8
1.070e+39
1.5
134
B
1064
1071
1064
1066
2.330e+37
0.0
2.505e+37
0.0
4.835e+37
0.1
135
A
1071
1078
1076
1071
3.807e+38
0.5
2.930e+38
0.4
6.737e+38
0.9
136
B
1078
1091
1078
1095
3.106e+37
0.0
5.242e+37
0.1
8.348e+37
0.1
137
B
1097
1101
1097
1101
1.269e+39
1.8
1.723e+39
2.4
2.992e+39
4.2
138
A
1101
1102
1104
1102
8.925e+38
1.3
6.443e+38
0.9
1.537e+39
2.2
139
A
1105
1105
1131
1105
1.159e+38
0.2
1.206e+38
0.2
2.365e+38
0.3
140
B
1131
1133
1134
1133
1.368e+38
0.2
1.839e+38
0.3
3.207e+38
0.5
141
B
1134
1137
1143
1141
4.805e+38
0.7
7.094e+38
1.0
1.190e+39
1.7
142
B
1143
1146
1146
1146
4.209e+38
0.6
6.645e+38
0.9
1.085e+39
1.5
143
A
1146
1157
1154
1157
9.570e+38
1.3
1.029e+39
1.4
1.986e+39
2.8
144
A
1157
1159
1162
1161
2.813e+39
4.0
2.139e+39
3.0
4.952e+39
7.0
145
B
1166
1171
1166
1166
8.091e+37
0.1
1.345e+38
0.2
2.154e+38
0.3
146
A
1183
1183
1185
1183
4.197e+38
0.6
2.899e+38
0.4
7.096e+38
1.0
147
A
1215
1215
1215
1215
1.534e+38
0.2
2.029e+38
0.3
3.563e+38
0.5
148
B
1230
1231
1230
1230
1.960e+39
2.8
3.006e+39
4.2
4.966e+39
7.0
149
A
1253
1253
1254
1253
4.012e+38
0.6
2.118e+38
0.3
6.130e+38
0.9
150
B
1254
1266
1254
1255
1.465e+38
0.2
1.908e+38
0.3
3.373e+38
0.5
151
A
1287
1287
1291
1287
1.281e+38
0.2
9.376e+37
0.1
2.219e+38
0.3
152
B
1291
1292
1298
1296
3.707e+36
0.0
3.989e+36
0.0
7.696e+36
0.0
153
A
1300
1300
1302
1300
6.440e+38
0.9
8.556e+38
1.2
1.500e+39
2.1
154
B
1307
1307
1307
1312
2.198e+36
0.0
3.022e+36
0.0
5.219e+36
0.0
155
A
1329
1329
1334
1329
1.904e+38
0.3
6.636e+37
0.1
2.567e+38
0.4
156
B
1345
1345
1345
1345
4.920e+37
0.1
5.415e+37
0.1
1.033e+38
0.1
157
A
2739
2739
2739
2739
5.119e+40
72.0
6.156e+39
8.7
5.735e+40
80.6
158
B
2836
2849
2836
2836
1.271e+37
0.0
2.033e+37
0.0
3.304e+37
0.0
159
A
2892
2892
2893
2892
3.920e+40
55.1
4.148e+39
5.8
4.335e+40
60.9
160
B
3010
3036
3010
3010
2.726e+37
0.0
3.749e+37
0.1
6.475e+37
0.1
161
B
3036
3036
3036
3036
1.123e+38
0.2
1.891e+38
0.3
3.014e+38
0.4
162
B
3036
3069
3060
3036
6.502e+40
91.4
6.128e+39
8.6
7.114e+40
100.0
163
B
3185
3185
3185
3185
9.111e+39
12.8
1.339e+40
18.8
2.250e+40
31.6
164
A
3185
3185
3185
3192
1.170e+39
1.6
5.981e+38
0.8
1.768e+39
2.5
165
B
3267
3267
3267
3271
2.872e+38
0.4
3.865e+38
0.5
6.737e+38
0.9
166
A
3271
3271
3271
3282
4.018e+40
56.5
7.305e+39
10.3
4.749e+40
66.8
167
A
3290
3290
3291
3290
9.317e+38
1.3
1.519e+38
0.2
1.084e+39
1.5
168
B
3291
3291
3306
3292
1.069e+40
15.0
1.552e+40
21.8
2.621e+40
36.8
169
A
3364
3364
3365
3364
5.910e+40
83.1
2.244e+39
3.2
6.135e+40
86.2
170
B
3365
3365
3380
3366
1.306e+39
1.8
1.401e+39
2.0
2.707e+39
3.8
171
B
3439
3440
3439
3441
6.557e+39
9.2
1.010e+40
14.2
1.666e+40
23.4
172
A
3441
3441
3442
3445
3.177e+39
4.5
1.306e+38
0.2
3.308e+39
4.6
173
B
3482
3483
3482
3483
4.868e+39
6.8
7.676e+39
10.8
1.254e+40
17.6
174
A
3483
3483
3487
3485
4.417e+40
62.1
3.360e+39
4.7
4.753e+40
66.8
175
B
3518
3518
3518
3521
5.960e+39
8.4
9.266e+39
13.0
1.523e+40
21.4
176
A
3522
3522
3530
3522
1.557e+40
21.9
1.729e+39
2.4
1.730e+40
24.3
177
B
3547
3550
3547
3550
1.844e+39
2.6
3.108e+39
4.4
4.952e+39
7.0
178
A
3550
3550
3552
3550
4.737e+40
66.6
3.585e+39
5.0
5.095e+40
71.6
179
B
3572
3573
3572
3580
2.509e+39
3.5
3.194e+39
4.5
5.703e+39
8.0
180
A
3582
3582
3583
3582
1.417e+40
19.9
7.467e+39
10.5
2.164e+40
30.4
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.