-    Na2Mg(SO4)2(H2O)10     -    Na2Mg(SO4)2(H2O)10

 

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  P12_1/c1 
Lattice parameters (Å):  12.4950  6.4978  9.9943 
Angles (°):  90.0  106.3620  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/c1 
Lattice parameters (Å):  12.6826  6.4376  9.9848 
Angles (°):  90.0  107.24  90.0 

Cell contents: 

Number of atoms:  86 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.5000  0.0000  0.5000 
Na:  0.9875  0.2596  0.4061 
S:  0.7754  0.4835  0.6617 
O:  0.8016  0.2617  0.6944 
O:  0.7079  0.5627  0.7502 
O:  0.8772  0.6064  0.6936 
O:  0.7126  0.5034  0.5103 
O:  0.8927  0.5892  0.3937 
H:  0.8236  0.5727  0.4181 
H:  0.8799  0.6928  0.3174 
O:  0.8851  0.0436  0.5146 
H:  0.8537  0.1205  0.5799 
H:  0.8218  0.9889  0.4409 
O:  0.4143  0.8311  0.6218 
H:  0.3666  0.9182  0.6630 
H:  0.3694  0.7091  0.5769 
O:  0.5301  0.7436  0.4024 
H:  0.4977  0.7198  0.3005 
H:  0.5966  0.6557  0.4391 
O:  0.6413  0.9598  0.6614 
H:  0.6691  0.8211  0.6992 
H:  0.7030  0.0607  0.6806 
Mg:  0.5000  0.5000  0.0000 
Na:  0.0125  0.7596  0.0939 
S:  0.2246  0.9835  0.8383 
O:  0.1984  0.7617  0.8056 
O:  0.2921  0.0627  0.7498 
O:  0.1228  0.1064  0.8064 
O:  0.2874  0.0034  0.9897 
O:  0.1073  0.0892  0.1063 
H:  0.1764  0.0727  0.0819 
H:  0.1201  0.1928  0.1826 
O:  0.1149  0.5436  0.9854 
H:  0.1463  0.6205  0.9201 
H:  0.1782  0.4889  0.0591 
O:  0.5857  0.3311  0.8782 
H:  0.6334  0.4182  0.8370 
H:  0.6306  0.2091  0.9231 
O:  0.4699  0.2436  0.0976 
H:  0.5023  0.2198  0.1995 
H:  0.4034  0.1557  0.0609 
O:  0.3587  0.4598  0.8386 
H:  0.3309  0.3211  0.8008 
H:  0.2970  0.5607  0.8194 
Na:  0.0125  0.7404  0.5939 
S:  0.2246  0.5165  0.3383 
O:  0.1984  0.7383  0.3056 
O:  0.2921  0.4373  0.2498 
O:  0.1228  0.3936  0.3064 
O:  0.2874  0.4966  0.4897 
O:  0.1073  0.4108  0.6063 
H:  0.1764  0.4273  0.5819 
H:  0.1201  0.3072  0.6826 
O:  0.1149  0.9564  0.4854 
H:  0.1463  0.8795  0.4201 
H:  0.1782  0.0111  0.5591 
O:  0.5857  0.1689  0.3782 
H:  0.6334  0.0818  0.3370 
H:  0.6306  0.2909  0.4231 
O:  0.4699  0.2564  0.5976 
H:  0.5023  0.2802  0.6995 
H:  0.4034  0.3443  0.5609 
O:  0.3587  0.0402  0.3386 
H:  0.3309  0.1789  0.3008 
H:  0.2970  0.9393  0.3194 
Na:  0.9875  0.2404  0.9061 
S:  0.7754  0.0165  0.1617 
O:  0.8016  0.2383  0.1944 
O:  0.7079  0.9373  0.2502 
O:  0.8772  0.8936  0.1936 
O:  0.7126  0.9966  0.0103 
O:  0.8927  0.9108  0.8937 
H:  0.8236  0.9273  0.9181 
H:  0.8799  0.8072  0.8174 
O:  0.8851  0.4564  0.0146 
H:  0.8537  0.3795  0.0799 
H:  0.8218  0.5111  0.9409 
O:  0.4143  0.6689  0.1218 
H:  0.3666  0.5818  0.1630 
H:  0.3694  0.7909  0.0769 
O:  0.5301  0.7564  0.9024 
H:  0.4977  0.7802  0.8005 
H:  0.5966  0.8443  0.9391 
O:  0.6413  0.5402  0.1614 
H:  0.6691  0.6789  0.1992 
H:  0.7030  0.4393  0.1806 
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
Au
65
65
66
65
5
Bg
67
67
67
67
9.651e+37
0.1
1.511e+38
0.2
2.476e+38
0.4
6
Ag
68
68
68
68
2.357e+38
0.4
6.474e+37
0.1
3.005e+38
0.5
7
Bu
69
69
69
69
8
Au
72
72
72
72
9
Bu
73
73
73
73
10
Bu
80
80
80
81
11
Ag
82
82
82
82
3.130e+38
0.5
1.698e+38
0.3
4.828e+38
0.7
12
Bg
82
82
82
82
1.404e+38
0.2
2.262e+38
0.3
3.666e+38
0.6
13
Au
83
83
83
83
14
Au
92
92
92
92
15
Ag
92
92
92
92
5.202e+38
0.8
4.096e+38
0.6
9.298e+38
1.4
16
Bg
94
94
94
94
1.500e+38
0.2
2.063e+38
0.3
3.563e+38
0.5
17
Bg
97
97
97
97
4.637e+37
0.1
7.620e+37
0.1
1.226e+38
0.2
18
Bu
100
101
100
100
19
Ag
101
101
101
101
1.111e+39
1.7
2.804e+38
0.4
1.392e+39
2.1
20
Au
104
104
104
104
21
Bu
105
107
105
105
22
Bg
107
108
107
107
7.103e+38
1.1
1.095e+39
1.7
1.805e+39
2.8
23
Au
108
108
109
108
24
Ag
112
112
112
112
1.247e+39
1.9
1.491e+39
2.3
2.738e+39
4.2
25
Ag
114
114
114
114
3.118e+38
0.5
2.636e+38
0.4
5.754e+38
0.9
26
Bg
116
116
116
116
3.975e+38
0.6
5.210e+38
0.8
9.184e+38
1.4
27
Bu
117
117
117
119
28
Ag
123
123
123
123
7.140e+38
1.1
1.657e+38
0.3
8.797e+38
1.4
29
Bg
124
124
124
124
7.306e+36
0.0
1.005e+37
0.0
1.735e+37
0.0
30
Au
124
124
124
124
31
Bu
125
125
125
125
32
Ag
125
125
125
127
4.062e+38
0.6
3.244e+38
0.5
7.306e+38
1.1
33
Au
127
127
128
127
34
Bu
129
131
129
129
35
Au
132
132
133
132
36
Bg
134
134
134
134
1.638e+38
0.3
2.731e+38
0.4
4.369e+38
0.7
37
Ag
135
135
135
135
5.349e+38
0.8
3.075e+38
0.5
8.424e+38
1.3
38
Bg
136
136
136
136
7.091e+36
0.0
7.535e+36
0.0
1.463e+37
0.0
39
Ag
136
136
136
136
1.022e+39
1.6
1.070e+39
1.6
2.092e+39
3.2
40
Ag
141
141
141
141
4.831e+38
0.7
3.549e+38
0.5
8.379e+38
1.3
41
Ag
143
143
143
143
2.641e+38
0.4
1.874e+38
0.3
4.516e+38
0.7
42
Au
144
144
144
144
43
Bu
144
145
146
146
44
Bg
146
146
147
147
2.180e+37
0.0
2.998e+37
0.0
5.178e+37
0.1
45
Bu
148
148
148
148
46
Au
148
149
151
149
47
Bg
151
151
153
151
2.134e+38
0.3
2.412e+38
0.4
4.546e+38
0.7
48
Au
153
153
155
153
49
Bu
155
157
158
155
50
Ag
160
160
160
160
3.809e+38
0.6
3.059e+38
0.5
6.868e+38
1.1
51
Bg
164
164
164
164
5.155e+37
0.1
8.503e+37
0.1
1.366e+38
0.2
52
Au
166
166
167
166
53
Bu
167
171
167
167
54
Bg
171
174
171
171
1.574e+38
0.2
1.694e+38
0.3
3.268e+38
0.5
55
Bg
174
174
174
174
4.157e+38
0.6
6.130e+38
0.9
1.029e+39
1.6
56
Au
175
175
176
175
57
Ag
176
176
176
176
4.693e+38
0.7
1.800e+38
0.3
6.492e+38
1.0
58
Bu
177
177
177
177
59
Au
177
177
184
178
60
Ag
184
184
184
184
2.541e+38
0.4
1.543e+38
0.2
4.084e+38
0.6
61
Bu
185
188
185
188
62
Au
188
193
191
191
63
Au
193
193
193
193
64
Bg
193
199
195
193
2.203e+37
0.0
2.594e+37
0.0
4.796e+37
0.1
65
Bu
202
205
202
207
66
Ag
207
207
207
207
5.088e+38
0.8
2.106e+38
0.3
7.194e+38
1.1
67
Bg
208
208
208
208
4.121e+38
0.6
6.938e+38
1.1
1.106e+39
1.7
68
Bg
211
211
211
211
4.407e+37
0.1
7.278e+37
0.1
1.169e+38
0.2
69
Bu
213
213
213
217
70
Ag
217
217
217
217
2.745e+38
0.4
1.248e+38
0.2
3.993e+38
0.6
71
Au
217
217
218
219
72
Bu
219
219
219
220
73
Au
224
224
226
224
74
Ag
230
230
230
230
1.193e+39
1.8
6.061e+38
0.9
1.799e+39
2.8
75
Bg
230
230
230
230
1.192e+39
1.8
8.294e+38
1.3
2.021e+39
3.1
76
Bu
231
231
231
231
77
Bu
233
235
233
235
78
Ag
235
240
235
240
4.361e+38
0.7
3.577e+38
0.5
7.938e+38
1.2
79
Au
240
240
240
240
80
Bg
240
241
240
242
8.168e+38
1.3
9.897e+38
1.5
1.806e+39
2.8
81
Bg
246
246
246
246
2.769e+38
0.4
3.022e+38
0.5
5.791e+38
0.9
82
Bu
247
247
247
248
83
Au
248
248
249
249
84
Ag
249
249
250
250
6.443e+38
1.0
2.571e+38
0.4
9.013e+38
1.4
85
Au
251
251
252
251
86
Bu
252
253
253
253
87
Ag
257
257
257
257
5.437e+38
0.8
6.935e+38
1.1
1.237e+39
1.9
88
Bg
265
265
265
265
9.793e+37
0.2
1.448e+38
0.2
2.427e+38
0.4
89
Bu
266
271
266
266
90
Au
272
272
274
272
91
Bg
274
274
277
274
4.122e+38
0.6
4.930e+38
0.8
9.052e+38
1.4
92
Ag
277
277
281
277
6.760e+38
1.0
2.731e+37
0.0
7.034e+38
1.1
93
Ag
328
328
328
328
1.824e+38
0.3
1.235e+38
0.2
3.059e+38
0.5
94
Bg
328
328
328
328
1.430e+38
0.2
1.552e+38
0.2
2.982e+38
0.5
95
Bu
337
338
337
339
96
Au
339
339
341
339
97
Bg
367
367
367
367
1.395e+37
0.0
1.600e+37
0.0
2.995e+37
0.0
98
Ag
375
375
375
375
1.987e+39
3.1
2.011e+38
0.3
2.188e+39
3.4
99
Au
420
420
420
420
100
Bu
423
423
423
423
101
Bg
423
423
423
423
2.107e+39
3.2
3.019e+39
4.6
5.127e+39
7.9
102
Ag
425
425
425
425
2.295e+39
3.5
2.679e+39
4.1
4.974e+39
7.6
103
Bu
441
441
441
441
104
Ag
442
442
442
442
1.606e+39
2.5
1.311e+39
2.0
2.917e+39
4.5
105
Au
443
443
443
443
106
Bu
448
449
448
450
107
Bg
451
451
451
451
4.312e+39
6.6
6.256e+39
9.6
1.057e+40
16.2
108
Au
454
454
454
454
109
Bu
482
482
482
484
110
Au
485
485
488
485
111
Bg
508
508
508
508
1.172e+38
0.2
1.663e+38
0.3
2.834e+38
0.4
112
Au
510
510
520
510
113
Bu
520
520
522
520
114
Ag
522
522
523
522
3.096e+39
4.8
2.212e+39
3.4
5.308e+39
8.2
115
Au
559
559
560
559
116
Bg
560
560
561
560
7.003e+38
1.1
7.484e+38
1.1
1.449e+39
2.2
117
Ag
565
565
565
565
2.676e+39
4.1
3.000e+39
4.6
5.676e+39
8.7
118
Bu
570
572
570
575
119
Au
575
575
575
576
8.509e+36
0.0
1.417e+37
0.0
2.268e+37
0.0
120
Bg
576
576
578
577
6.772e+38
1.0
1.128e+39
1.7
1.805e+39
2.8
121
Bu
578
583
578
583
122
Ag
583
584
583
585
2.073e+39
3.2
1.806e+39
2.8
3.879e+39
6.0
123
Ag
586
586
586
586
2.320e+39
3.6
1.925e+39
3.0
4.246e+39
6.5
124
Bu
587
587
587
587
125
Bg
587
590
587
587
9.440e+38
1.5
1.018e+39
1.6
1.962e+39
3.0
126
Au
590
590
603
590
127
Ag
604
604
604
604
1.024e+39
1.6
9.097e+37
0.1
1.115e+39
1.7
128
Bu
605
607
605
605
129
Bg
610
610
610
610
4.501e+38
0.7
5.031e+38
0.8
9.532e+38
1.5
130
Bu
612
615
612
612
131
Bg
617
617
617
617
1.034e+37
0.0
1.421e+37
0.0
2.455e+37
0.0
132
Au
617
617
619
617
133
Ag
627
627
627
627
5.515e+38
0.8
1.977e+38
0.3
7.492e+38
1.2
134
Au
642
642
643
642
135
Ag
644
644
644
644
9.278e+38
1.4
6.990e+38
1.1
1.627e+39
2.5
136
Bu
644
647
644
656
137
Ag
656
656
656
660
1.027e+39
1.6
3.601e+38
0.6
1.387e+39
2.1
138
Bu
660
662
660
662
139
Au
662
666
662
667
140
Bg
667
667
667
675
2.815e+38
0.4
3.501e+38
0.5
6.316e+38
1.0
141
Au
675
675
679
679
142
Ag
679
679
684
679
1.085e+38
0.2
6.020e+37
0.1
1.687e+38
0.3
143
Bg
684
684
685
684
3.891e+38
0.6
6.257e+38
1.0
1.015e+39
1.6
144
Bu
685
685
691
691
145
Bg
691
691
691
694
2.050e+38
0.3
3.176e+38
0.5
5.226e+38
0.8
146
Au
694
694
696
698
147
Au
698
698
700
700
148
Ag
700
700
700
706
1.891e+38
0.3
7.815e+37
0.1
2.673e+38
0.4
149
Bg
711
711
711
711
2.702e+38
0.4
3.443e+38
0.5
6.144e+38
0.9
150
Bu
719
719
719
719
151
Au
719
719
720
720
152
Ag
720
720
724
720
2.147e+38
0.3
1.434e+38
0.2
3.581e+38
0.6
153
Ag
727
727
727
727
2.948e+38
0.5
7.991e+37
0.1
3.747e+38
0.6
154
Bu
735
735
735
736
155
Bg
737
737
737
737
6.810e+36
0.0
1.148e+37
0.0
1.829e+37
0.0
156
Au
739
739
740
739
157
Bu
747
747
747
748
158
Au
748
748
748
748
159
Bg
748
748
752
750
1.413e+38
0.2
1.778e+38
0.3
3.191e+38
0.5
160
Ag
752
752
759
752
2.016e+39
3.1
7.224e+37
0.1
2.088e+39
3.2
161
Bg
772
772
772
772
3.059e+36
0.0
4.206e+36
0.0
7.264e+36
0.0
162
Au
777
777
779
777
163
Bu
779
780
780
780
164
Ag
780
787
780
780
1.210e+39
1.9
1.445e+38
0.2
1.354e+39
2.1
165
Bu
802
804
802
805
166
Bg
807
807
807
807
3.346e+38
0.5
5.620e+38
0.9
8.965e+38
1.4
167
Au
810
810
812
810
168
Bg
812
812
813
812
1.273e+38
0.2
2.119e+38
0.3
3.391e+38
0.5
169
Ag
816
816
816
816
1.049e+39
1.6
2.710e+38
0.4
1.320e+39
2.0
170
Bu
817
818
817
817
171
Bg
823
823
823
823
5.594e+38
0.9
6.702e+38
1.0
1.230e+39
1.9
172
Bu
828
829
828
829
173
Ag
829
830
829
830
1.722e+38
0.3
4.747e+37
0.1
2.197e+38
0.3
174
Au
845
845
855
845
175
Bg
884
884
884
884
4.069e+38
0.6
4.333e+38
0.7
8.402e+38
1.3
176
Bu
889
889
889
893
177
Ag
902
902
902
902
4.437e+39
6.8
1.005e+38
0.2
4.538e+39
7.0
178
Au
916
916
917
916
179
Ag
940
940
940
940
1.067e+40
16.4
2.078e+38
0.3
1.087e+40
16.7
180
Au
940
940
940
940
181
Bg
948
948
948
948
2.477e+37
0.0
3.406e+37
0.1
5.883e+37
0.1
182
Bu
948
949
948
949
183
Ag
952
952
952
952
6.487e+40
99.7
2.245e+38
0.3
6.509e+40
100.0
184
Au
953
953
953
953
185
Bu
959
964
959
964
186
Bg
964
966
964
969
3.355e+38
0.5
5.400e+38
0.8
8.755e+38
1.3
187
Ag
1029
1029
1029
1029
2.629e+39
4.0
3.238e+39
5.0
5.867e+39
9.0
188
Bu
1035
1036
1035
1058
189
Bu
1061
1062
1061
1062
190
Bg
1062
1064
1062
1064
1.155e+38
0.2
1.364e+38
0.2
2.520e+38
0.4
191
Au
1064
1068
1068
1068
192
Bg
1068
1071
1071
1071
2.003e+38
0.3
3.086e+38
0.5
5.089e+38
0.8
193
Ag
1071
1071
1077
1081
4.231e+39
6.5
3.071e+39
4.7
7.302e+39
11.2
194
Au
1081
1081
1093
1088
195
Bg
1131
1131
1131
1131
1.834e+39
2.8
1.949e+39
3.0
3.783e+39
5.8
196
Au
1135
1135
1135
1135
197
Bu
1135
1150
1150
1142
198
Ag
1150
1152
1162
1150
1.946e+39
3.0
1.328e+39
2.0
3.274e+39
5.0
199
Au
1552
1552
1552
1552
200
Bg
1554
1554
1554
1554
1.600e+38
0.2
1.701e+38
0.3
3.301e+38
0.5
201
Bu
1554
1558
1554
1556
202
Ag
1558
1558
1558
1558
2.088e+38
0.3
1.705e+38
0.3
3.793e+38
0.6
203
Ag
1575
1575
1575
1575
3.011e+38
0.5
3.373e+38
0.5
6.384e+38
1.0
204
Au
1578
1578
1578
1578
205
Bu
1579
1581
1579
1579
206
Bg
1581
1584
1581
1581
8.570e+37
0.1
1.418e+38
0.2
2.275e+38
0.3
207
Au
1584
1585
1585
1584
208
Ag
1592
1592
1592
1592
2.145e+38
0.3
1.245e+38
0.2
3.390e+38
0.5
209
Bu
1597
1598
1597
1599
210
Bg
1603
1603
1603
1603
1.403e+38
0.2
2.335e+38
0.4
3.738e+38
0.6
211
Au
1606
1606
1608
1606
212
Bg
1608
1608
1608
1608
5.720e+37
0.1
6.247e+37
0.1
1.197e+38
0.2
213
Bu
1609
1610
1609
1609
214
Ag
1611
1611
1611
1611
4.886e+38
0.8
4.826e+38
0.7
9.712e+38
1.5
215
Bu
1613
1613
1613
1614
216
Ag
1617
1617
1617
1617
1.234e+38
0.2
1.480e+38
0.2
2.714e+38
0.4
217
Au
1618
1618
1618
1618
218
Bg
1618
1618
1618
1618
2.594e+38
0.4
4.111e+38
0.6
6.705e+38
1.0
219
Bg
3112
3112
3112
3112
5.786e+39
8.9
9.759e+39
15.0
1.555e+40
23.9
220
Ag
3115
3115
3115
3115
2.173e+40
33.4
8.855e+39
13.6
3.059e+40
47.0
221
Au
3115
3115
3117
3115
222
Bu
3121
3129
3121
3122
223
Ag
3159
3159
3159
3159
1.308e+40
20.1
5.981e+39
9.2
1.906e+40
29.3
224
Au
3161
3161
3163
3161
225
Bu
3163
3163
3168
3168
226
Bg
3168
3168
3182
3171
1.514e+40
23.3
1.645e+40
25.3
3.159e+40
48.5
227
Bg
3199
3199
3199
3199
5.218e+39
8.0
8.735e+39
13.4
1.395e+40
21.4
228
Au
3203
3203
3204
3203
229
Bu
3206
3211
3206
3206
230
Ag
3211
3213
3211
3211
1.512e+40
23.2
6.261e+39
9.6
2.138e+40
32.9
231
Bu
3224
3224
3224
3224
232
Ag
3224
3225
3224
3225
1.823e+40
28.0
4.211e+38
0.6
1.865e+40
28.6
233
Au
3225
3229
3227
3226
234
Bg
3232
3232
3232
3232
9.037e+39
13.9
1.382e+40
21.2
2.286e+40
35.1
235
Ag
3241
3241
3241
3241
2.151e+40
33.1
1.183e+40
18.2
3.335e+40
51.2
236
Au
3243
3243
3246
3243
237
Bu
3246
3247
3247
3247
238
Bg
3247
3258
3251
3247
9.462e+39
14.5
1.052e+40
16.2
1.998e+40
30.7
239
Ag
3262
3262
3262
3262
3.244e+40
49.8
8.490e+37
0.1
3.252e+40
50.0
240
Bu
3264
3270
3264
3270
241
Au
3271
3271
3276
3271
242
Ag
3276
3276
3280
3276
4.917e+40
75.5
2.991e+39
4.6
5.216e+40
80.1
243
Au
3280
3280
3282
3280
244
Bg
3282
3282
3283
3282
7.125e+38
1.1
1.169e+39
1.8
1.882e+39
2.9
245
Bu
3283
3285
3294
3285
246
Bg
3294
3294
3296
3294
6.804e+39
10.5
9.735e+39
15.0
1.654e+40
25.4
247
Bu
3296
3299
3299
3299
248
Au
3299
3308
3314
3314
249
Ag
3314
3314
3317
3317
5.524e+40
84.9
4.659e+39
7.2
5.990e+40
92.0
250
Bg
3317
3317
3328
3323
1.880e+39
2.9
2.298e+39
3.5
4.178e+39
6.4
251
Bu
3414
3416
3414
3416
252
Ag
3416
3421
3416
3426
2.075e+40
31.9
7.446e+39
11.4
2.820e+40
43.3
253
Au
3426
3426
3426
3426
5.983e+36
0.0
6.974e+36
0.0
1.296e+37
0.0
254
Bg
3426
3426
3430
3428
6.214e+38
1.0
7.244e+38
1.1
1.346e+39
2.1
255
Bu
3479
3479
3479
3481
256
Ag
3481
3481
3481
3488
2.628e+40
40.4
5.197e+39
8.0
3.147e+40
48.4
257
Bg
3488
3488
3488
3490
5.660e+38
0.9
6.266e+38
1.0
1.193e+39
1.8
258
Au
3490
3490
3491
3491
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.