-    Na2Mg3(SO4)3(OH)2(H2O)4     -    Na2Mg3(SO4)3(OH)2(H2O)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 ICSD database 

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:  36  Cmc2_1 
Lattice parameters (Å):  19.7351  7.2228  10.0284 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  36  Cmc2_1 
Lattice parameters (Å):  10.2556  10.2556  9.5981 
Angles (°):  90.0  90.0  140.17 

Cell contents: 

Number of atoms:  72 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.2080  0.7400  0.7742 
Mg:  0.2108  0.2108  0.9877 
Mg:  0.4923  0.3323  0.2812 
S:  0.4703  0.1477  0.9903 
O:  0.2835  0.0805  0.9746 
O:  0.6263  0.3135  0.8915 
O:  0.4270  0.9771  0.9561 
O:  0.5461  0.2171  0.1343 
S:  0.2101  0.2101  0.6661 
O:  0.0883  0.0883  0.5438 
O:  0.3986  0.2760  0.6670 
O:  0.0874  0.0874  0.7923 
O:  0.2769  0.2769  0.1883 
O:  0.4820  0.4820  0.9072 
O:  0.2800  0.0389  0.3595 
O:  0.0095  0.6513  0.1158 
H:  0.1490  0.1490  0.2315 
H:  0.4471  0.4471  0.4941 
H:  0.9495  0.1348  0.3565 
H:  0.9819  0.7042  0.9575 
H:  0.0302  0.4582  0.5609 
H:  0.1133  0.3934  0.6435 
Na:  0.7920  0.2600  0.2742 
Mg:  0.7892  0.7892  0.4877 
Mg:  0.5077  0.6677  0.7812 
S:  0.5297  0.8523  0.4903 
O:  0.7165  0.9195  0.4746 
O:  0.3737  0.6865  0.3915 
O:  0.5730  0.0229  0.4561 
O:  0.4539  0.7829  0.6343 
S:  0.7899  0.7899  0.1661 
O:  0.9117  0.9117  0.0438 
O:  0.6014  0.7240  0.1670 
O:  0.9126  0.9126  0.2923 
O:  0.7231  0.7231  0.6883 
O:  0.5180  0.5180  0.4072 
O:  0.7200  0.9611  0.8595 
O:  0.9905  0.3487  0.6158 
H:  0.8510  0.8510  0.7315 
H:  0.5529  0.5529  0.9941 
H:  0.0505  0.8652  0.8565 
H:  0.0181  0.2958  0.4575 
H:  0.9698  0.5418  0.0609 
H:  0.8867  0.6066  0.1435 
Na:  0.2600  0.7920  0.2742 
Mg:  0.6677  0.5077  0.7812 
S:  0.8523  0.5297  0.4903 
O:  0.9195  0.7165  0.4746 
O:  0.6865  0.3737  0.3915 
O:  0.0229  0.5730  0.4561 
O:  0.7829  0.4539  0.6343 
O:  0.7240  0.6014  0.1670 
O:  0.9611  0.7200  0.8595 
O:  0.3487  0.9905  0.6158 
H:  0.8652  0.0505  0.8565 
H:  0.2958  0.0181  0.4575 
H:  0.5418  0.9698  0.0609 
H:  0.6066  0.8867  0.1435 
Na:  0.7400  0.2080  0.7742 
Mg:  0.3323  0.4923  0.2812 
S:  0.1477  0.4703  0.9903 
O:  0.0805  0.2835  0.9746 
O:  0.3135  0.6263  0.8915 
O:  0.9771  0.4270  0.9561 
O:  0.2171  0.5461  0.1343 
O:  0.2760  0.3986  0.6670 
O:  0.0389  0.2800  0.3595 
O:  0.6513  0.0095  0.1158 
H:  0.1348  0.9495  0.3565 
H:  0.7042  0.9819  0.9575 
H:  0.4582  0.0302  0.5609 
H:  0.3934  0.1133  0.6435 
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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
-68
-66
-68
-68
2
-45
-45
-45
-45
3
0
0
0
0
4
0
0
0
0
5
0
0
0
0
6
57
61
59
57
4.083e+38
0.4
6.431e+38
0.6
1.051e+39
1.0
7
61
64
61
61
5.903e+38
0.6
4.534e+38
0.4
1.044e+39
1.0
8
64
64
64
64
1.134e+39
1.1
1.268e+39
1.2
2.402e+39
2.3
9
70
74
70
70
3.093e+37
0.0
4.877e+37
0.0
7.969e+37
0.1
10
76
76
76
76
6.392e+38
0.6
7.508e+38
0.7
1.390e+39
1.4
11
79
81
82
79
6.642e+38
0.6
7.802e+38
0.8
1.444e+39
1.4
12
82
82
83
82
3.419e+37
0.0
1.924e+37
0.0
5.343e+37
0.1
13
83
83
87
83
1.000e+37
0.0
1.121e+37
0.0
2.121e+37
0.0
14
87
87
87
87
1.301e+39
1.3
9.861e+38
1.0
2.287e+39
2.2
15
92
92
92
92
16
95
95
96
95
4.030e+38
0.4
4.732e+38
0.5
8.762e+38
0.9
17
96
99
99
96
2.565e+38
0.2
4.043e+38
0.4
6.608e+38
0.6
18
101
101
101
102
1.324e+39
1.3
1.848e+38
0.2
1.508e+39
1.5
19
103
103
103
103
2.231e+38
0.2
2.495e+38
0.2
4.725e+38
0.5
20
116
116
116
116
2.262e+38
0.2
2.530e+38
0.2
4.792e+38
0.5
21
117
117
117
117
6.691e+36
0.0
9.200e+36
0.0
1.589e+37
0.0
22
119
120
119
119
3.890e+37
0.0
6.127e+37
0.1
1.002e+38
0.1
23
121
121
121
122
6.504e+38
0.6
4.992e+37
0.0
7.003e+38
0.7
24
124
124
124
124
4.176e+37
0.0
6.578e+37
0.1
1.075e+38
0.1
25
125
125
125
129
2.557e+38
0.2
1.317e+38
0.1
3.874e+38
0.4
26
136
136
136
136
3.850e+37
0.0
4.306e+37
0.0
8.155e+37
0.1
27
136
136
136
136
8.042e+36
0.0
1.106e+37
0.0
1.910e+37
0.0
28
141
141
143
141
1.099e+38
0.1
1.292e+38
0.1
2.391e+38
0.2
29
147
147
147
147
3.727e+38
0.4
4.167e+38
0.4
7.895e+38
0.8
30
149
149
149
150
1.054e+39
1.0
1.500e+38
0.1
1.204e+39
1.2
31
152
157
152
152
1.168e+37
0.0
1.840e+37
0.0
3.008e+37
0.0
32
158
158
158
158
33
159
159
160
159
2.661e+36
0.0
3.659e+36
0.0
6.319e+36
0.0
34
160
160
160
160
2.194e+38
0.2
2.452e+38
0.2
4.646e+38
0.5
35
161
161
161
165
9.064e+37
0.1
2.757e+37
0.0
1.182e+38
0.1
36
166
166
166
166
1.227e+38
0.1
1.934e+38
0.2
3.161e+38
0.3
37
168
168
168
168
2.638e+37
0.0
4.136e+37
0.0
6.773e+37
0.1
38
168
168
168
168
2.163e+38
0.2
2.419e+38
0.2
4.582e+38
0.4
39
169
169
169
169
1.608e+38
0.2
1.891e+38
0.2
3.499e+38
0.3
40
169
169
169
173
4.221e+38
0.4
2.048e+37
0.0
4.426e+38
0.4
41
173
173
173
175
42
179
180
180
179
2.046e+38
0.2
2.402e+38
0.2
4.449e+38
0.4
43
180
180
181
180
1.452e+37
0.0
2.301e+37
0.0
3.753e+37
0.0
44
182
182
182
182
1.035e+38
0.1
1.160e+38
0.1
2.195e+38
0.2
45
182
182
182
183
6.358e+38
0.6
3.802e+38
0.4
1.016e+39
1.0
46
183
183
183
183
3.460e+38
0.3
5.435e+38
0.5
8.895e+38
0.9
47
187
187
188
187
9.835e+36
0.0
1.156e+37
0.0
2.140e+37
0.0
48
188
188
189
189
1.155e+38
0.1
1.127e+38
0.1
2.281e+38
0.2
49
194
194
194
194
50
194
194
194
194
5.382e+37
0.1
6.323e+37
0.1
1.171e+38
0.1
51
198
198
198
198
2.984e+39
2.9
3.880e+37
0.0
3.023e+39
2.9
52
198
198
200
198
2.656e+36
0.0
3.652e+36
0.0
6.309e+36
0.0
53
200
200
200
200
1.088e+38
0.1
1.217e+38
0.1
2.305e+38
0.2
54
206
206
206
207
2.113e+38
0.2
7.351e+37
0.1
2.848e+38
0.3
55
207
208
207
210
1.302e+38
0.1
2.051e+38
0.2
3.353e+38
0.3
56
217
217
218
217
4.395e+36
0.0
6.043e+36
0.0
1.044e+37
0.0
57
225
225
225
232
7.134e+37
0.1
5.345e+37
0.1
1.248e+38
0.1
58
232
233
233
232
1.143e+37
0.0
1.800e+37
0.0
2.943e+37
0.0
59
234
238
234
234
2.141e+37
0.0
3.371e+37
0.0
5.512e+37
0.1
60
238
240
238
238
2.373e+37
0.0
2.653e+37
0.0
5.025e+37
0.0
61
242
243
243
242
2.544e+38
0.2
2.987e+38
0.3
5.531e+38
0.5
62
243
243
243
243
6.473e+38
0.6
7.232e+38
0.7
1.370e+39
1.3
63
243
245
245
245
1.029e+39
1.0
3.584e+37
0.0
1.065e+39
1.0
64
245
245
250
257
3.769e+37
0.0
4.426e+37
0.0
8.195e+37
0.1
65
257
258
257
258
4.030e+38
0.4
6.349e+38
0.6
1.038e+39
1.0
66
258
258
258
259
6.654e+36
0.0
7.442e+36
0.0
1.410e+37
0.0
67
262
262
262
262
1.288e+38
0.1
3.337e+37
0.0
1.622e+38
0.2
68
266
267
268
266
8.070e+37
0.1
9.481e+37
0.1
1.755e+38
0.2
69
268
268
269
269
4.293e+38
0.4
8.209e+37
0.1
5.114e+38
0.5
70
269
275
274
275
2.349e+37
0.0
3.698e+37
0.0
6.047e+37
0.1
71
277
277
277
278
4.022e+38
0.4
1.230e+38
0.1
5.252e+38
0.5
72
278
278
278
283
2.139e+36
0.0
2.941e+36
0.0
5.080e+36
0.0
73
285
285
285
285
5.861e+36
0.0
6.556e+36
0.0
1.242e+37
0.0
74
286
287
288
286
6.015e+37
0.1
7.067e+37
0.1
1.308e+38
0.1
75
288
288
289
288
1.873e+38
0.2
2.094e+38
0.2
3.967e+38
0.4
76
296
296
296
296
1.037e+38
0.1
1.633e+38
0.2
2.670e+38
0.3
77
297
298
298
297
6.426e+36
0.0
7.609e+36
0.0
1.404e+37
0.0
78
298
298
303
298
1.050e+39
1.0
6.788e+37
0.1
1.118e+39
1.1
79
314
314
315
314
1.044e+37
0.0
1.228e+37
0.0
2.272e+37
0.0
80
317
317
317
317
9.604e+36
0.0
1.074e+37
0.0
2.034e+37
0.0
81
325
326
326
325
3.698e+37
0.0
5.826e+37
0.1
9.524e+37
0.1
82
334
334
334
334
2.749e+39
2.7
1.395e+38
0.1
2.889e+39
2.8
83
334
338
335
335
5.580e+38
0.5
1.999e+38
0.2
7.579e+38
0.7
84
340
340
340
340
5.080e+38
0.5
4.865e+38
0.5
9.944e+38
1.0
85
341
341
341
341
6.465e+36
0.0
7.269e+36
0.0
1.373e+37
0.0
86
342
342
344
342
9.448e+36
0.0
1.110e+37
0.0
2.055e+37
0.0
87
389
391
390
389
2.033e+37
0.0
3.202e+37
0.0
5.235e+37
0.1
88
391
391
391
391
6.698e+36
0.0
7.870e+36
0.0
1.457e+37
0.0
89
391
392
391
391
1.117e+38
0.1
1.249e+38
0.1
2.365e+38
0.2
90
394
394
394
395
3.449e+37
0.0
1.636e+37
0.0
5.086e+37
0.0
91
400
402
401
400
1.421e+36
0.0
1.954e+36
0.0
3.376e+36
0.0
92
402
406
402
402
2.659e+38
0.3
1.296e+38
0.1
3.955e+38
0.4
93
406
407
406
406
7.414e+38
0.7
8.290e+38
0.8
1.570e+39
1.5
94
413
413
413
413
1.759e+38
0.2
2.066e+38
0.2
3.825e+38
0.4
95
416
416
416
419
9.358e+37
0.1
9.066e+37
0.1
1.842e+38
0.2
96
419
422
419
425
1.440e+38
0.1
2.268e+38
0.2
3.708e+38
0.4
97
425
426
426
425
3.258e+38
0.3
3.827e+38
0.4
7.085e+38
0.7
98
427
428
433
427
2.889e+38
0.3
3.393e+38
0.3
6.282e+38
0.6
99
433
433
434
433
9.741e+37
0.1
1.091e+38
0.1
2.065e+38
0.2
100
434
434
435
435
1.130e+39
1.1
3.127e+38
0.3
1.443e+39
1.4
101
435
435
438
445
6.933e+35
0.0
6.661e+35
0.0
1.359e+36
0.0
102
445
449
446
446
1.645e+39
1.6
2.591e+39
2.5
4.235e+39
4.1
103
453
453
453
456
4.893e+39
4.8
3.817e+39
3.7
8.711e+39
8.5
104
456
456
457
458
1.220e+39
1.2
1.434e+39
1.4
2.654e+39
2.6
105
458
460
460
458
2.709e+38
0.3
4.267e+38
0.4
6.976e+38
0.7
106
460
462
463
460
3.863e+38
0.4
4.319e+38
0.4
8.183e+38
0.8
107
467
467
467
467
1.779e+38
0.2
1.989e+38
0.2
3.768e+38
0.4
108
473
473
473
473
3.898e+38
0.4
3.142e+38
0.3
7.040e+38
0.7
109
476
476
476
476
2.644e+39
2.6
4.165e+39
4.1
6.809e+39
6.6
110
479
479
479
479
111
497
500
498
497
9.337e+37
0.1
1.471e+38
0.1
2.405e+38
0.2
112
500
501
500
500
5.801e+38
0.6
6.489e+38
0.6
1.229e+39
1.2
113
501
502
501
510
2.229e+39
2.2
1.478e+39
1.4
3.707e+39
3.6
114
512
512
513
512
3.968e+38
0.4
4.661e+38
0.5
8.629e+38
0.8
115
524
524
524
524
7.477e+38
0.7
8.360e+38
0.8
1.584e+39
1.5
116
527
533
528
527
2.359e+38
0.2
3.716e+38
0.4
6.075e+38
0.6
117
538
538
538
538
1.749e+38
0.2
1.529e+38
0.1
3.278e+38
0.3
118
540
540
540
544
1.077e+39
1.0
1.062e+39
1.0
2.139e+39
2.1
119
544
544
544
556
1.430e+38
0.1
1.680e+38
0.2
3.109e+38
0.3
120
556
557
559
561
4.462e+38
0.4
5.242e+38
0.5
9.703e+38
0.9
121
561
572
572
567
3.295e+37
0.0
5.191e+37
0.1
8.486e+37
0.1
122
572
590
573
572
4.653e+39
4.5
5.203e+39
5.1
9.856e+39
9.6
123
590
591
590
590
1.028e+39
1.0
7.787e+38
0.8
1.807e+39
1.8
124
591
596
591
591
2.818e+38
0.3
3.310e+38
0.3
6.128e+38
0.6
125
597
597
597
598
3.872e+38
0.4
1.505e+38
0.1
5.378e+38
0.5
126
604
604
604
604
6.216e+37
0.1
6.952e+37
0.1
1.317e+38
0.1
127
606
606
606
606
2.429e+39
2.4
2.853e+39
2.8
5.281e+39
5.1
128
609
609
609
609
1.544e+38
0.2
2.432e+38
0.2
3.976e+38
0.4
129
614
614
614
614
3.200e+39
3.1
2.515e+39
2.4
5.715e+39
5.6
130
614
617
615
617
4.375e+36
0.0
5.608e+36
0.0
9.983e+36
0.0
131
617
619
617
619
7.691e+38
0.7
8.598e+38
0.8
1.629e+39
1.6
132
621
622
621
621
2.121e+38
0.2
3.342e+38
0.3
5.463e+38
0.5
133
622
629
626
622
6.979e+38
0.7
8.197e+38
0.8
1.518e+39
1.5
134
629
629
629
629
9.420e+38
0.9
1.107e+39
1.1
2.049e+39
2.0
135
629
646
633
630
8.822e+38
0.9
7.655e+38
0.7
1.648e+39
1.6
136
646
647
646
646
2.150e+38
0.2
2.404e+38
0.2
4.553e+38
0.4
137
651
652
652
651
1.234e+36
0.0
1.697e+36
0.0
2.932e+36
0.0
138
652
655
655
653
1.468e+39
1.4
4.810e+38
0.5
1.949e+39
1.9
139
655
656
656
655
1.450e+39
1.4
1.703e+39
1.7
3.152e+39
3.1
140
656
659
660
656
1.126e+38
0.1
1.259e+38
0.1
2.384e+38
0.2
141
670
672
670
670
1.694e+37
0.0
2.669e+37
0.0
4.363e+37
0.0
142
672
676
673
672
4.100e+37
0.0
4.817e+37
0.0
8.917e+37
0.1
143
676
676
676
676
6.335e+38
0.6
4.293e+38
0.4
1.063e+39
1.0
144
677
677
677
677
2.714e+38
0.3
3.036e+38
0.3
5.750e+38
0.6
145
701
701
701
701
6.498e+38
0.6
4.825e+38
0.5
1.132e+39
1.1
146
715
715
715
715
8.076e+37
0.1
1.272e+38
0.1
2.080e+38
0.2
147
758
758
758
766
1.050e+39
1.0
5.878e+38
0.6
1.637e+39
1.6
148
766
767
766
773
3.433e+37
0.0
5.407e+37
0.1
8.840e+37
0.1
149
777
777
777
777
1.504e+37
0.0
6.503e+36
0.0
2.154e+37
0.0
150
777
778
780
778
6.433e+37
0.1
1.698e+37
0.0
8.132e+37
0.1
151
780
780
782
780
2.265e+37
0.0
2.532e+37
0.0
4.797e+37
0.0
152
792
793
797
792
1.069e+38
0.1
1.255e+38
0.1
2.324e+38
0.2
153
904
904
904
904
2.803e+37
0.0
3.135e+37
0.0
5.938e+37
0.1
154
906
911
907
906
1.791e+37
0.0
2.822e+37
0.0
4.613e+37
0.0
155
916
916
916
916
2.924e+36
0.0
3.435e+36
0.0
6.359e+36
0.0
156
918
918
918
918
2.693e+39
2.6
5.586e+38
0.5
3.252e+39
3.2
157
926
926
926
926
1.753e+38
0.2
2.762e+38
0.3
4.515e+38
0.4
158
926
932
927
926
3.941e+38
0.4
4.406e+38
0.4
8.347e+38
0.8
159
958
958
959
958
3.643e+38
0.4
4.279e+38
0.4
7.922e+38
0.8
160
963
963
963
964
1.087e+40
10.6
5.003e+37
0.0
1.092e+40
10.6
161
994
994
994
996
1.188e+40
11.6
1.048e+38
0.1
1.199e+40
11.7
162
1001
1001
1001
1001
5.827e+37
0.1
6.845e+37
0.1
1.267e+38
0.1
163
1003
1003
1003
1003
1.335e+38
0.1
1.493e+38
0.1
2.828e+38
0.3
164
1003
1003
1003
1003
7.403e+37
0.1
8.696e+37
0.1
1.610e+38
0.2
165
1006
1006
1006
1006
1.028e+41
100.0
3.589e+35
0.0
1.028e+41
100.0
166
1006
1007
1006
1006
3.738e+37
0.0
4.706e+36
0.0
4.208e+37
0.0
167
1046
1046
1046
1046
1.772e+38
0.2
1.981e+38
0.2
3.753e+38
0.4
168
1048
1048
1050
1048
2.038e+38
0.2
2.395e+38
0.2
4.433e+38
0.4
169
1054
1059
1057
1054
1.364e+38
0.1
2.149e+38
0.2
3.513e+38
0.3
170
1059
1075
1059
1060
5.389e+38
0.5
2.101e+38
0.2
7.490e+38
0.7
171
1084
1084
1084
1089
1.657e+39
1.6
1.399e+39
1.4
3.055e+39
3.0
172
1101
1102
1104
1101
2.035e+38
0.2
2.390e+38
0.2
4.425e+38
0.4
173
1104
1106
1106
1104
2.084e+37
0.0
3.282e+37
0.0
5.366e+37
0.1
174
1106
1114
1113
1106
9.572e+38
0.9
1.070e+39
1.0
2.028e+39
2.0
175
1114
1119
1114
1114
2.746e+37
0.0
4.326e+37
0.0
7.072e+37
0.1
176
1120
1120
1120
1123
6.998e+38
0.7
4.664e+38
0.5
1.166e+39
1.1
177
1123
1123
1123
1126
4.667e+36
0.0
5.219e+36
0.0
9.887e+36
0.0
178
1126
1129
1137
1136
3.558e+38
0.3
4.179e+38
0.4
7.737e+38
0.8
179
1139
1139
1139
1157
2.934e+39
2.9
2.561e+39
2.5
5.495e+39
5.3
180
1157
1159
1157
1160
1.584e+37
0.0
2.495e+37
0.0
4.079e+37
0.0
181
1160
1160
1160
1161
2.028e+39
2.0
2.268e+39
2.2
4.296e+39
4.2
182
1161
1162
1164
1163
4.367e+37
0.0
5.130e+37
0.0
9.498e+37
0.1
183
1164
1169
1169
1164
1.004e+37
0.0
1.582e+37
0.0
2.586e+37
0.0
184
1169
1181
1177
1169
4.843e+38
0.5
5.416e+38
0.5
1.026e+39
1.0
185
1182
1183
1183
1182
1.992e+39
1.9
2.340e+39
2.3
4.332e+39
4.2
186
1183
1210
1210
1189
7.744e+38
0.8
5.815e+38
0.6
1.356e+39
1.3
187
1218
1218
1218
1233
2.169e+39
2.1
9.249e+38
0.9
3.094e+39
3.0
188
1240
1241
1241
1240
2.061e+39
2.0
2.421e+39
2.4
4.483e+39
4.4
189
1500
1500
1501
1500
2.359e+38
0.2
2.772e+38
0.3
5.131e+38
0.5
190
1501
1501
1501
1501
2.101e+39
2.0
2.024e+39
2.0
4.125e+39
4.0
191
1510
1510
1510
1510
1.241e+38
0.1
1.388e+38
0.1
2.629e+38
0.3
192
1514
1515
1514
1514
1.983e+37
0.0
3.124e+37
0.0
5.107e+37
0.0
193
1596
1596
1596
1596
1.289e+38
0.1
2.030e+38
0.2
3.320e+38
0.3
194
1598
1598
1598
1601
9.966e+38
1.0
5.832e+38
0.6
1.580e+39
1.5
195
1601
1601
1601
1603
1.123e+38
0.1
1.256e+38
0.1
2.379e+38
0.2
196
1609
1610
1616
1609
2.437e+38
0.2
2.863e+38
0.3
5.300e+38
0.5
197
2981
2981
2981
2984
7.501e+40
73.0
6.333e+39
6.2
8.134e+40
79.1
198
2984
2984
2984
2986
2.388e+38
0.2
2.671e+38
0.3
5.060e+38
0.5
199
2986
2986
2987
2987
3.919e+37
0.0
4.449e+37
0.0
8.368e+37
0.1
200
2989
3001
2992
2989
1.358e+38
0.1
2.126e+38
0.2
3.484e+38
0.3
201
3108
3108
3108
3116
4.392e+39
4.3
2.855e+39
2.8
7.247e+39
7.1
202
3116
3116
3116
3124
2.280e+39
2.2
2.550e+39
2.5
4.830e+39
4.7
203
3124
3136
3127
3136
6.508e+39
6.3
1.025e+40
10.0
1.676e+40
16.3
204
3136
3144
3136
3137
7.761e+38
0.8
9.118e+38
0.9
1.688e+39
1.6
205
3257
3259
3259
3257
3.922e+39
3.8
6.178e+39
6.0
1.010e+40
9.8
206
3259
3278
3259
3259
1.856e+39
1.8
2.075e+39
2.0
3.931e+39
3.8
207
3280
3283
3281
3280
2.287e+38
0.2
2.687e+38
0.3
4.974e+38
0.5
208
3287
3287
3287
3287
1.955e+40
19.0
6.775e+39
6.6
2.633e+40
25.6
209
3347
3347
3347
3347
1.519e+39
1.5
1.790e+39
1.7
3.309e+39
3.2
210
3347
3348
3353
3348
1.588e+40
15.5
4.704e+39
4.6
2.059e+40
20.0
211
3460
3460
3460
3460
9.142e+38
0.9
1.440e+39
1.4
2.354e+39
2.3
212
3460
3462
3460
3460
2.226e+39
2.2
2.489e+39
2.4
4.715e+39
4.6
213
3471
3471
3471
3471
4.602e+40
44.8
3.415e+39
3.3
4.944e+40
48.1
214
3473
3475
3485
3473
6.750e+37
0.1
7.929e+37
0.1
1.468e+38
0.1
215
3639
3639
3639
3642
1.901e+40
18.5
1.624e+39
1.6
2.063e+40
20.1
216
3643
3643
3643
3643
3.608e+39
3.5
4.238e+39
4.1
7.846e+39
7.6
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.