-    TESCHEMACHERITE     -    NH4HCO3

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:  56  Pccn 
Lattice parameters (Å):  7.2550  10.7090  8.7460 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  56  Pccn 
Lattice parameters (Å):  7.3827  10.6822  8.6163 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

N:  0.2458  0.0046  0.4041 
H:  0.3048  0.0609  0.3180 
H:  0.6290  0.0385  0.1375 
H:  0.2065  0.0605  0.4977 
H:  0.8404  0.0644  0.0636 
C:  0.0241  0.2500  0.1571 
O:  0.9943  0.1894  0.0332 
O:  0.9904  0.1895  0.2859 
O:  0.0797  0.3619  0.1604 
H:  0.0002  0.2443  0.3879 
N:  0.2542  0.4954  0.4041 
H:  0.1952  0.4391  0.3180 
H:  0.8710  0.4615  0.1375 
H:  0.2935  0.4395  0.4977 
H:  0.6596  0.4356  0.0636 
C:  0.4759  0.2500  0.1571 
O:  0.5057  0.3106  0.0332 
O:  0.5096  0.3105  0.2859 
O:  0.4203  0.1381  0.1604 
H:  0.4998  0.2557  0.3879 
N:  0.7542  0.5046  0.0959 
H:  0.6952  0.5609  0.1820 
H:  0.3710  0.5385  0.3625 
H:  0.7935  0.5605  0.0023 
H:  0.1596  0.5644  0.4364 
C:  0.9759  0.7500  0.3429 
O:  0.0057  0.6894  0.4668 
O:  0.0096  0.6895  0.2141 
O:  0.9203  0.8619  0.3396 
H:  0.9998  0.7443  0.1121 
N:  0.7458  0.9954  0.0959 
H:  0.8048  0.9391  0.1820 
H:  0.1290  0.9615  0.3625 
H:  0.7065  0.9395  0.0023 
H:  0.3404  0.9356  0.4364 
C:  0.5241  0.7500  0.3429 
O:  0.4943  0.8106  0.4668 
O:  0.4904  0.8105  0.2141 
O:  0.5797  0.6381  0.3396 
H:  0.5002  0.7557  0.1121 
N:  0.7542  0.9954  0.5959 
H:  0.6952  0.9391  0.6820 
H:  0.3710  0.9615  0.8625 
H:  0.7935  0.9395  0.5023 
H:  0.1596  0.9356  0.9364 
C:  0.9759  0.7500  0.8429 
O:  0.0057  0.8106  0.9668 
O:  0.0096  0.8105  0.7141 
O:  0.9203  0.6381  0.8396 
H:  0.9998  0.7557  0.6121 
N:  0.7458  0.5046  0.5959 
H:  0.8048  0.5609  0.6820 
H:  0.1290  0.5385  0.8625 
H:  0.7065  0.5605  0.5023 
H:  0.3404  0.5644  0.9364 
C:  0.5241  0.7500  0.8429 
O:  0.4943  0.6894  0.9668 
O:  0.4904  0.6895  0.7141 
O:  0.5797  0.8619  0.8396 
H:  0.5002  0.7443  0.6121 
N:  0.2458  0.4954  0.9041 
H:  0.3048  0.4391  0.8180 
H:  0.6290  0.4615  0.6375 
H:  0.2065  0.4395  0.9977 
H:  0.8404  0.4356  0.5636 
C:  0.0241  0.2500  0.6571 
O:  0.9943  0.3106  0.5332 
O:  0.9904  0.3105  0.7859 
O:  0.0797  0.1381  0.6604 
H:  0.0002  0.2557  0.8879 
N:  0.2542  0.0046  0.9041 
H:  0.1952  0.0609  0.8180 
H:  0.8710  0.0385  0.6375 
H:  0.2935  0.0605  0.9977 
H:  0.6596  0.0644  0.5636 
C:  0.4759  0.2500  0.6571 
O:  0.5057  0.1894  0.5332 
O:  0.5096  0.1895  0.7859 
O:  0.4203  0.3619  0.6604 
H:  0.4998  0.2443  0.8879 
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
A1g
64
64
64
64
1.367e+38
0.1
9.476e+37
0.1
2.315e+38
0.2
5
B3u
67
68
67
67
6
A1g
68
68
68
68
7.609e+38
0.6
1.522e+38
0.1
9.132e+38
0.8
7
B2u
70
70
70
70
8
B2g
75
75
75
75
4.133e+38
0.3
5.684e+38
0.5
9.817e+38
0.8
9
B2g
78
78
78
78
1.644e+39
1.4
2.261e+39
1.9
3.905e+39
3.2
10
Au
82
82
82
82
11
B3g
82
82
82
82
2.357e+38
0.2
3.240e+38
0.3
5.597e+38
0.5
12
B1g
83
83
83
83
1.263e+39
1.0
1.736e+39
1.4
2.999e+39
2.5
13
Au
86
86
86
86
14
B2u
91
91
91
91
15
B1u
94
94
94
95
16
Ag
100
100
100
100
2.963e+39
2.5
3.868e+39
3.2
6.831e+39
5.7
17
B1g
100
100
100
100
4.343e+39
3.6
5.840e+39
4.9
1.018e+40
8.5
18
B3g
103
103
103
103
1.439e+39
1.2
1.978e+39
1.6
3.417e+39
2.8
19
Au
105
105
105
105
20
B3u
112
113
112
112
21
B1g
115
115
115
115
4.008e+39
3.3
5.511e+39
4.6
9.520e+39
7.9
22
B2g
122
122
122
122
1.436e+40
11.9
1.975e+40
16.4
3.411e+40
28.4
23
B1u
124
124
124
126
24
B2u
126
126
126
127
25
B3g
127
127
127
128
2.077e+39
1.7
2.856e+39
2.4
4.933e+39
4.1
26
A1g
131
131
131
131
4.823e+39
4.0
2.871e+39
2.4
7.694e+39
6.4
27
B1u
132
132
132
133
28
B3u
133
133
133
133
29
B1g
133
134
133
134
1.298e+40
10.8
1.785e+40
14.8
3.083e+40
25.6
30
B2g
134
134
134
134
6.530e+36
0.0
8.979e+36
0.0
1.551e+37
0.0
31
Au
134
135
134
135
3.490e+36
0.0
4.799e+36
0.0
8.290e+36
0.0
32
B3g
135
139
135
135
6.593e+38
0.5
9.065e+38
0.8
1.566e+39
1.3
33
B1u
143
143
143
145
34
B3u
152
154
152
152
35
A1g
161
161
161
161
6.371e+38
0.5
3.534e+38
0.3
9.905e+38
0.8
36
B3g
163
163
163
163
2.931e+38
0.2
4.030e+38
0.3
6.961e+38
0.6
37
A1g
166
166
166
166
1.735e+39
1.4
1.202e+39
1.0
2.937e+39
2.4
38
B1u
167
167
167
170
39
B2g
170
170
170
170
2.283e+38
0.2
3.139e+38
0.3
5.422e+38
0.5
40
Au
170
170
170
173
41
B2u
173
173
174
175
42
B2g
175
175
175
180
6.423e+38
0.5
8.832e+38
0.7
1.525e+39
1.3
43
B1g
180
180
180
180
8.046e+38
0.7
1.106e+39
0.9
1.911e+39
1.6
44
B3u
181
183
181
181
45
B3g
187
187
187
187
4.895e+38
0.4
6.731e+38
0.6
1.163e+39
1.0
46
B2u
190
190
190
190
1.546e+36
0.0
5.152e+35
0.0
2.061e+36
0.0
47
Ag
190
190
190
190
2.945e+38
0.2
1.278e+38
0.1
4.223e+38
0.4
48
B3g
191
191
191
191
1.473e+39
1.2
2.026e+39
1.7
3.499e+39
2.9
49
Au
192
192
192
192
50
B1g
196
196
196
196
1.611e+38
0.1
2.215e+38
0.2
3.826e+38
0.3
51
B3u
197
199
197
197
52
A1g
199
205
199
199
4.372e+39
3.6
3.267e+39
2.7
7.639e+39
6.3
53
B1u
205
205
205
205
54
Au
205
205
205
205
55
B2g
205
209
205
209
1.673e+38
0.1
2.300e+38
0.2
3.973e+38
0.3
56
B1u
209
212
209
212
57
B3u
212
214
212
214
58
B1g
214
221
214
221
4.902e+39
4.1
6.740e+39
5.6
1.164e+40
9.7
59
B2g
221
221
221
221
5.538e+37
0.0
7.615e+37
0.1
1.315e+38
0.1
60
Au
221
222
221
222
61
B2u
222
223
223
225
62
B3g
225
225
225
225
4.789e+39
4.0
6.585e+39
5.5
1.137e+40
9.5
63
A1g
227
227
227
227
3.690e+39
3.1
2.612e+39
2.2
6.302e+39
5.2
64
B1g
228
228
228
228
1.997e+37
0.0
2.747e+37
0.0
4.744e+37
0.0
65
B3u
233
234
233
233
66
B2u
234
253
253
234
67
B2g
253
278
278
253
2.082e+37
0.0
2.862e+37
0.0
4.944e+37
0.0
68
B1u
278
286
305
279
69
B3g
376
376
376
376
4.839e+38
0.4
6.653e+38
0.6
1.149e+39
1.0
70
B2u
385
385
389
385
71
Au
400
400
400
400
72
B1g
402
402
402
402
5.262e+38
0.4
7.235e+38
0.6
1.250e+39
1.0
73
B2g
479
479
479
479
9.234e+38
0.8
1.270e+39
1.1
2.193e+39
1.8
74
B1g
480
480
480
480
1.261e+39
1.0
1.734e+39
1.4
2.995e+39
2.5
75
B1g
487
487
487
487
6.538e+38
0.5
4.840e+38
0.4
1.138e+39
0.9
76
B1g
487
487
487
487
5.681e+38
0.5
4.205e+38
0.3
9.886e+38
0.8
77
B1u
504
504
504
504
78
B2u
504
504
506
504
79
B3u
506
506
506
506
80
Au
510
510
510
510
81
B2u
538
538
538
538
82
A1g
542
542
542
542
1.361e+39
1.1
8.537e+38
0.7
2.215e+39
1.8
83
B1u
542
542
542
542
84
B3u
543
545
543
543
85
Au
545
545
545
545
86
B3g
545
547
545
545
6.729e+38
0.6
9.253e+38
0.8
1.598e+39
1.3
87
B1g
547
547
547
547
9.027e+38
0.8
1.241e+39
1.0
2.144e+39
1.8
88
B2g
549
549
549
549
4.774e+37
0.0
6.565e+37
0.1
1.134e+38
0.1
89
B2u
576
576
576
576
90
A1g
576
576
577
576
1.882e+39
1.6
8.244e+38
0.7
2.706e+39
2.2
91
B3g
578
578
578
578
5.626e+37
0.0
7.736e+37
0.1
1.336e+38
0.1
92
B1u
579
579
579
579
93
B1g
583
583
583
583
4.338e+38
0.4
5.965e+38
0.5
1.030e+39
0.9
94
B3u
590
590
590
590
95
B2g
591
591
591
591
3.623e+37
0.0
4.981e+37
0.0
8.604e+37
0.1
96
Au
594
594
594
594
97
B3u
646
646
646
646
98
B2g
646
646
646
646
1.598e+38
0.1
2.198e+38
0.2
3.796e+38
0.3
99
B1u
652
652
652
654
100
A1g
654
654
654
659
1.478e+39
1.2
9.960e+37
0.1
1.577e+39
1.3
101
B2u
659
659
659
659
102
Au
661
661
661
661
103
B3g
665
665
665
665
1.042e+38
0.1
1.433e+38
0.1
2.475e+38
0.2
104
B1g
666
666
666
666
9.561e+36
0.0
1.315e+37
0.0
2.271e+37
0.0
105
Au
685
685
685
685
106
B3g
686
686
686
686
4.943e+38
0.4
6.796e+38
0.6
1.174e+39
1.0
107
B1g
688
688
688
688
4.621e+37
0.0
6.354e+37
0.1
1.098e+38
0.1
108
B2u
691
691
691
691
109
B2g
716
716
716
716
1.422e+38
0.1
1.956e+38
0.2
3.378e+38
0.3
110
B1u
718
718
718
720
111
B3u
720
720
720
720
112
A1g
720
720
720
750
8.043e+39
6.7
4.965e+39
4.1
1.301e+40
10.8
113
B3g
821
821
821
821
3.568e+36
0.0
4.905e+36
0.0
8.473e+36
0.0
114
B2u
821
821
822
821
4.159e+36
0.0
5.719e+36
0.0
9.878e+36
0.0
115
B2g
822
822
822
822
1.147e+37
0.0
1.577e+37
0.0
2.724e+37
0.0
116
B3u
823
830
823
823
117
Au
834
834
834
834
118
Ag
835
835
835
835
5.975e+38
0.5
1.170e+38
0.1
7.145e+38
0.6
119
B1g
835
835
835
835
2.519e+38
0.2
2.672e+38
0.2
5.191e+38
0.4
120
B1u
836
836
836
836
121
B2u
1042
1042
1042
1042
122
B3g
1042
1042
1042
1042
2.924e+36
0.0
4.020e+36
0.0
6.944e+36
0.0
123
B1g
1043
1043
1043
1043
7.241e+38
0.6
9.956e+38
0.8
1.720e+39
1.4
124
Au
1044
1044
1044
1044
125
B3u
1061
1061
1061
1061
126
B2g
1061
1061
1061
1061
5.379e+36
0.0
7.396e+36
0.0
1.278e+37
0.0
127
A1g
1062
1062
1062
1062
7.769e+40
64.6
4.174e+39
3.5
8.186e+40
68.0
128
B1u
1063
1063
1063
1069
129
B3g
1105
1105
1105
1105
130
B2u
1105
1105
1105
1105
131
B1g
1129
1129
1129
1129
4.472e+37
0.0
6.149e+37
0.1
1.062e+38
0.1
132
Au
1131
1131
1131
1131
133
B3u
1131
1133
1131
1131
134
B2g
1133
1141
1133
1133
7.558e+37
0.1
1.039e+38
0.1
1.795e+38
0.1
135
A1g
1154
1154
1154
1154
3.241e+38
0.3
8.608e+37
0.1
4.101e+38
0.3
136
B1u
1156
1156
1156
1160
137
B1u
1230
1230
1230
1232
138
A1g
1232
1232
1232
1232
3.038e+40
25.2
6.599e+39
5.5
3.698e+40
30.7
139
B3u
1232
1233
1232
1238
140
B2g
1238
1238
1238
1371
2.123e+38
0.2
2.919e+38
0.2
5.041e+38
0.4
141
Au
1371
1371
1371
1380
142
B2u
1380
1380
1382
1391
143
B1g
1392
1392
1392
1392
9.730e+37
0.1
1.338e+38
0.1
2.311e+38
0.2
144
B2u
1396
1396
1398
1396
145
B3g
1398
1398
1399
1398
6.506e+36
0.0
8.946e+36
0.0
1.545e+37
0.0
146
A1g
1399
1399
1401
1399
4.300e+38
0.4
1.420e+38
0.1
5.720e+38
0.5
147
B1u
1401
1401
1405
1401
148
B3g
1405
1405
1406
1405
2.529e+38
0.2
3.477e+38
0.3
6.006e+38
0.5
149
Au
1406
1406
1412
1406
150
B1g
1418
1418
1418
1418
3.204e+39
2.7
4.405e+39
3.7
7.609e+39
6.3
151
B2g
1421
1421
1421
1421
5.743e+37
0.0
7.897e+37
0.1
1.364e+38
0.1
152
Au
1429
1429
1429
1429
153
B1u
1432
1432
1432
1433
154
B2u
1433
1433
1434
1434
155
B3g
1434
1434
1434
1434
6.554e+38
0.5
9.012e+38
0.7
1.557e+39
1.3
156
B3u
1434
1436
1438
1439
157
B1u
1439
1439
1439
1440
158
B1g
1440
1440
1440
1444
8.375e+38
0.7
1.152e+39
1.0
1.989e+39
1.7
159
B3u
1444
1444
1444
1444
160
Ag
1444
1446
1444
1444
5.170e+39
4.3
5.428e+37
0.0
5.224e+39
4.3
161
B2g
1450
1450
1450
1450
4.758e+38
0.4
6.542e+38
0.5
1.130e+39
0.9
162
B1g
1451
1451
1451
1451
3.192e+36
0.0
4.389e+36
0.0
7.581e+36
0.0
163
B3u
1454
1454
1454
1454
164
B2u
1454
1455
1455
1454
165
B2g
1455
1462
1462
1455
1.033e+38
0.1
1.420e+38
0.1
2.454e+38
0.2
166
A1g
1462
1464
1464
1462
4.021e+38
0.3
1.931e+38
0.2
5.952e+38
0.5
167
Au
1464
1466
1464
1464
168
B3g
1466
1469
1466
1466
1.766e+38
0.1
2.429e+38
0.2
4.195e+38
0.3
169
B3u
1473
1473
1473
1473
170
A1g
1473
1473
1473
1473
1.930e+39
1.6
1.065e+38
0.1
2.037e+39
1.7
171
B2u
1475
1475
1478
1475
172
B3g
1478
1478
1478
1478
1.528e+39
1.3
2.100e+39
1.7
3.628e+39
3.0
173
B2g
1479
1479
1479
1479
3.075e+37
0.0
4.228e+37
0.0
7.303e+37
0.1
174
Au
1487
1487
1487
1487
175
B1g
1492
1492
1492
1492
1.002e+38
0.1
1.377e+38
0.1
2.379e+38
0.2
176
B1u
1508
1508
1508
1524
177
B2u
1524
1524
1560
1526
178
Au
1560
1560
1562
1560
179
Ag
1562
1562
1562
1562
3.256e+38
0.3
1.505e+38
0.1
4.762e+38
0.4
180
B1g
1562
1562
1562
1562
4.009e+38
0.3
4.968e+38
0.4
8.977e+38
0.7
181
B3u
1562
1565
1565
1562
182
B2g
1565
1570
1570
1565
9.407e+37
0.1
1.293e+38
0.1
2.234e+38
0.2
183
B3g
1570
1574
1574
1570
1.045e+38
0.1
1.436e+38
0.1
2.481e+38
0.2
184
B1u
1574
1575
1585
1585
185
Au
1651
1651
1651
1651
186
B3u
1654
1655
1654
1654
187
B1g
1663
1663
1663
1663
7.701e+35
0.0
1.059e+36
0.0
1.829e+36
0.0
188
B2g
1665
1665
1665
1665
7.491e+38
0.6
1.030e+39
0.9
1.779e+39
1.5
189
B2u
1678
1678
1679
1678
190
B1g
1679
1679
1679
1679
7.815e+38
0.6
3.952e+38
0.3
1.177e+39
1.0
191
B1g
1679
1679
1679
1679
8.257e+38
0.7
3.486e+38
0.3
1.174e+39
1.0
192
B3u
1680
1680
1680
1680
193
B1u
1682
1682
1682
1682
194
Au
1685
1685
1685
1685
195
B2g
1688
1688
1688
1688
4.527e+38
0.4
6.225e+38
0.5
1.075e+39
0.9
196
B1u
1688
1688
1688
1688
197
B2u
1689
1689
1690
1689
198
B1g
1695
1695
1695
1695
3.832e+38
0.3
5.269e+38
0.4
9.101e+38
0.8
199
B3g
1703
1703
1703
1703
3.043e+36
0.0
4.184e+36
0.0
7.226e+36
0.0
200
A1g
1707
1707
1707
1707
3.919e+38
0.3
2.877e+38
0.2
6.795e+38
0.6
201
B3u
2155
2156
2155
2155
202
A1g
2161
2161
2161
2161
8.647e+40
71.9
3.384e+40
28.1
1.203e+41
100.0
203
B1u
2162
2162
2162
2165
204
B2g
2165
2165
2165
2332
9.981e+37
0.1
1.372e+38
0.1
2.370e+38
0.2
205
B2u
2332
2332
2351
2344
206
B3g
2351
2351
2356
2351
3.218e+39
2.7
4.425e+39
3.7
7.644e+39
6.4
207
B1g
2379
2379
2379
2379
4.429e+39
3.7
6.090e+39
5.1
1.052e+40
8.7
208
Au
2385
2385
2385
2385
209
A1g
2896
2896
2896
2896
6.428e+40
53.4
9.485e+39
7.9
7.376e+40
61.3
210
B2g
2901
2901
2901
2901
2.664e+39
2.2
3.663e+39
3.0
6.327e+39
5.3
211
B1g
2903
2903
2903
2903
2.475e+40
20.6
3.403e+40
28.3
5.878e+40
48.9
212
Au
2907
2907
2907
2907
213
B2u
2909
2909
2909
2909
214
B3g
2909
2909
2913
2909
1.620e+39
1.3
2.227e+39
1.9
3.846e+39
3.2
215
B3u
2913
2924
2924
2913
216
B1u
2924
2933
2942
2924
217
A1g
2953
2953
2953
2953
4.828e+40
40.1
1.016e+39
0.8
4.929e+40
41.0
218
Au
2957
2957
2957
2957
219
B3g
2958
2958
2958
2958
2.891e+40
24.0
3.975e+40
33.0
6.866e+40
57.1
220
B3u
2958
2959
2958
2958
221
B2u
2959
2963
2963
2959
222
B1u
2963
2966
2963
2970
223
B2g
2970
2970
2970
2984
1.060e+40
8.8
1.457e+40
12.1
2.516e+40
20.9
224
B1g
2984
2984
2984
3006
1.018e+40
8.5
1.400e+40
11.6
2.418e+40
20.1
225
A1g
3037
3037
3037
3037
4.787e+40
39.8
3.762e+39
3.1
5.163e+40
42.9
226
B2u
3038
3038
3042
3038
227
B3g
3042
3042
3047
3042
1.196e+40
9.9
1.645e+40
13.7
2.841e+40
23.6
228
B2g
3047
3047
3047
3047
6.939e+39
5.8
9.541e+39
7.9
1.648e+40
13.7
229
B1g
3047
3047
3047
3047
2.096e+37
0.0
2.882e+37
0.0
4.978e+37
0.0
230
B1u
3047
3047
3047
3049
2.327e+40
19.3
3.199e+40
26.6
5.526e+40
45.9
231
B3u
3049
3062
3049
3062
232
Au
3062
3074
3062
3065
233
A1g
3092
3092
3092
3092
5.809e+40
48.3
2.699e+39
2.2
6.079e+40
50.5
234
B3g
3101
3101
3101
3101
3.698e+39
3.1
5.085e+39
4.2
8.784e+39
7.3
235
B3u
3113
3115
3113
3113
236
B1g
3115
3120
3115
3115
9.317e+39
7.7
1.281e+40
10.6
2.213e+40
18.4
237
Au
3120
3123
3120
3120
238
B2u
3123
3123
3123
3123
239
B2g
3123
3133
3147
3123
1.425e+39
1.2
1.960e+39
1.6
3.385e+39
2.8
240
B1u
3147
3147
3160
3151
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.