-    SODALITE     -    Na4Al3Si3O12Cl

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:  218  P-43n 
Lattice parameters (Å):  8.8870  8.8870  8.8870 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  218  P-43n 
Lattice parameters (Å):  8.7009  8.7009  8.7009 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  46 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.1764  0.1764  0.1764 
Al:  0.2500  0.0000  0.5000 
Si:  0.2500  0.5000  0.0000 
O:  0.1386  0.1479  0.4326 
Cl:  1.0000  0.0000  0.0000 
Al:  0.5000  0.2500  0.0000 
Si:  1.0000  0.2500  0.5000 
O:  0.4326  0.1386  0.1479 
Na:  0.8236  0.8236  0.1764 
Al:  0.7500  0.0000  0.5000 
Si:  0.7500  0.5000  0.0000 
O:  0.8614  0.8521  0.4326 
Na:  0.8236  0.1764  0.8236 
O:  0.8614  0.1479  0.5674 
Na:  0.6764  0.6764  0.6764 
Al:  0.5000  0.7500  0.0000 
Si:  1.0000  0.7500  0.5000 
O:  0.6479  0.6386  0.9326 
Cl:  0.5000  0.5000  0.5000 
Al:  1.0000  0.5000  0.2500 
Si:  0.5000  0.0000  0.2500 
O:  0.1479  0.4326  0.1386 
Na:  0.1764  0.8236  0.8236 
O:  0.4326  0.8614  0.8521 
O:  0.5674  0.8614  0.1479 
Al:  1.0000  0.5000  0.7500 
Si:  0.5000  0.0000  0.7500 
O:  0.9326  0.6479  0.6386 
O:  0.1386  0.8521  0.5674 
Na:  0.3236  0.3236  0.6764 
O:  0.3521  0.3614  0.9326 
O:  0.5674  0.1386  0.8521 
Na:  0.3236  0.6764  0.3236 
O:  0.3521  0.6386  0.0674 
O:  0.6386  0.9326  0.6479 
Na:  0.6764  0.3236  0.3236 
O:  0.6479  0.3614  0.0674 
O:  0.8521  0.4326  0.8614 
O:  0.1479  0.5674  0.8614 
O:  0.9326  0.3521  0.3614 
O:  0.8521  0.5674  0.1386 
O:  0.0674  0.3521  0.6386 
O:  0.0674  0.6479  0.3614 
O:  0.3614  0.0674  0.6479 
O:  0.3614  0.9326  0.3521 
O:  0.6386  0.0674  0.3521 
Atom type  X  Y  Z 

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
T1
0
0
0
0
2
T1
0
0
0
0
3
T1
0
0
0
0
4
T2
80
80
80
80
5
T2
80
80
80
80
6
T2
80
80
80
80
7
T2
97
97
97
97
8
T2
97
97
97
97
9
T2
97
97
97
97
10
T1
98
98
98
98
4.774e+36
0.0
6.565e+36
0.0
1.134e+37
0.0
11
T1
98
98
98
98
4.774e+36
0.0
6.565e+36
0.0
1.134e+37
0.0
12
T1
98
103
103
103
4.774e+36
0.0
6.565e+36
0.0
1.134e+37
0.0
13
T1
112
112
112
112
4.589e+37
0.1
6.309e+37
0.2
1.090e+38
0.3
14
T1
112
112
112
112
4.589e+37
0.1
6.309e+37
0.2
1.090e+38
0.3
15
T1
112
113
113
113
4.589e+37
0.1
6.309e+37
0.2
1.090e+38
0.3
16
T2
118
118
118
118
17
T2
118
118
118
118
18
T2
118
118
118
118
19
T1
127
127
127
127
8.685e+36
0.0
1.194e+37
0.0
2.063e+37
0.1
20
T1
127
127
127
127
8.686e+36
0.0
1.194e+37
0.0
2.063e+37
0.1
21
T1
127
127
127
127
8.685e+36
0.0
1.194e+37
0.0
2.063e+37
0.1
22
E
146
146
146
146
2.870e+37
0.1
2.136e+37
0.1
5.007e+37
0.2
23
E
146
146
146
146
2.883e+37
0.1
2.162e+37
0.1
5.045e+37
0.2
24
T1
161
161
161
161
1.827e+36
0.0
2.512e+36
0.0
4.338e+36
0.0
25
T1
161
161
161
161
1.826e+36
0.0
2.511e+36
0.0
4.337e+36
0.0
26
T1
161
161
161
161
1.826e+36
0.0
2.511e+36
0.0
4.337e+36
0.0
27
A1
180
180
180
180
1.802e+39
5.5
7.899e+28
0.0
1.802e+39
5.5
28
T2
183
183
183
183
29
T2
183
183
183
183
30
T2
183
183
183
183
31
E
186
186
186
186
7.247e+37
0.2
5.435e+37
0.2
1.268e+38
0.4
32
E
186
186
186
186
7.247e+37
0.2
5.435e+37
0.2
1.268e+38
0.4
33
T2
186
186
186
186
34
T2
186
186
186
186
35
T2
186
186
186
186
36
T1
197
197
197
197
3.813e+38
1.2
5.243e+38
1.6
9.056e+38
2.8
37
T1
197
197
197
197
3.813e+38
1.2
5.243e+38
1.6
9.056e+38
2.8
38
T1
197
198
198
198
3.813e+38
1.2
5.243e+38
1.6
9.056e+38
2.8
39
A2
202
202
202
202
40
T2
203
203
203
203
41
T2
203
203
203
203
42
T2
203
203
203
203
43
T1
213
213
213
213
1.066e+38
0.3
1.465e+38
0.4
2.531e+38
0.8
44
T1
213
213
213
213
1.066e+38
0.3
1.465e+38
0.4
2.531e+38
0.8
45
T1
213
220
220
220
1.066e+38
0.3
1.465e+38
0.4
2.531e+38
0.8
46
A2
220
230
230
230
47
T2
238
238
238
238
48
T2
238
238
238
238
49
T2
238
238
238
238
50
E
242
242
242
242
5.048e+37
0.2
3.786e+37
0.1
8.834e+37
0.3
51
E
242
242
242
242
5.048e+37
0.2
3.786e+37
0.1
8.834e+37
0.3
52
T1
246
246
246
246
1.780e+37
0.1
2.447e+37
0.1
4.227e+37
0.1
53
T1
246
246
246
246
1.780e+37
0.1
2.447e+37
0.1
4.227e+37
0.1
54
T1
246
248
248
248
1.780e+37
0.1
2.447e+37
0.1
4.227e+37
0.1
55
T2
275
275
275
275
56
T2
275
275
275
275
57
T2
275
275
275
275
58
A1
277
277
277
277
4.883e+39
14.9
1.400e+27
0.0
4.883e+39
14.9
59
T2
279
279
279
279
60
T2
279
279
279
279
61
T2
279
279
279
279
62
E
290
290
290
290
3.310e+37
0.1
2.483e+37
0.1
5.793e+37
0.2
63
E
290
290
290
290
3.310e+37
0.1
2.483e+37
0.1
5.793e+37
0.2
64
T1
299
299
299
299
4.613e+38
1.4
6.342e+38
1.9
1.095e+39
3.3
65
T1
299
299
299
299
4.613e+38
1.4
6.342e+38
1.9
1.095e+39
3.3
66
T1
299
302
302
302
4.613e+38
1.4
6.342e+38
1.9
1.095e+39
3.3
67
A2
353
353
353
353
68
T2
357
357
357
357
69
T2
357
357
357
357
70
T2
357
357
357
357
71
T1
367
367
367
367
5.754e+37
0.2
7.911e+37
0.2
1.366e+38
0.4
72
T1
367
367
367
367
5.754e+37
0.2
7.911e+37
0.2
1.366e+38
0.4
73
T1
367
367
367
367
5.754e+37
0.2
7.911e+37
0.2
1.366e+38
0.4
74
E
405
405
405
405
5.987e+37
0.2
4.484e+37
0.1
1.047e+38
0.3
75
E
405
405
405
405
5.992e+37
0.2
4.494e+37
0.1
1.049e+38
0.3
76
T2
406
406
406
406
77
T2
406
406
406
406
78
T2
406
406
406
406
79
T1
410
410
410
410
5.169e+37
0.2
7.108e+37
0.2
1.228e+38
0.4
80
T1
410
410
410
410
5.169e+37
0.2
7.108e+37
0.2
1.228e+38
0.4
81
T1
410
410
410
410
5.169e+37
0.2
7.108e+37
0.2
1.228e+38
0.4
82
T1
429
429
429
429
2.498e+37
0.1
3.435e+37
0.1
5.933e+37
0.2
83
T1
429
429
429
429
2.498e+37
0.1
3.435e+37
0.1
5.933e+37
0.2
84
T1
429
447
447
447
2.498e+37
0.1
3.435e+37
0.1
5.933e+37
0.2
85
T1
459
459
459
459
2.292e+38
0.7
3.152e+38
1.0
5.445e+38
1.7
86
T1
459
459
459
459
2.292e+38
0.7
3.152e+38
1.0
5.445e+38
1.7
87
T1
459
474
474
474
2.292e+38
0.7
3.152e+38
1.0
5.445e+38
1.7
88
A1
474
480
480
480
3.286e+40
100.0
0.000e+0
0.0
3.286e+40
100.0
89
E
485
485
485
485
8.519e+37
0.3
6.389e+37
0.2
1.491e+38
0.5
90
E
485
485
485
485
8.519e+37
0.3
6.389e+37
0.2
1.491e+38
0.5
91
E
501
501
501
501
2.215e+38
0.7
1.661e+38
0.5
3.876e+38
1.2
92
E
501
501
501
501
2.215e+38
0.7
1.661e+38
0.5
3.876e+38
1.2
93
A2
512
512
512
512
94
T2
572
572
572
572
95
T2
572
572
572
572
96
T2
572
572
572
572
97
E
612
612
612
612
2.402e+38
0.7
1.802e+38
0.5
4.204e+38
1.3
98
E
612
612
612
612
2.402e+38
0.7
1.802e+38
0.5
4.204e+38
1.3
99
T2
632
632
632
632
100
T2
632
632
632
632
101
T2
632
632
632
632
102
T1
674
674
674
674
2.559e+36
0.0
3.518e+36
0.0
6.076e+36
0.0
103
T1
674
674
674
674
2.559e+36
0.0
3.518e+36
0.0
6.076e+36
0.0
104
T1
674
679
679
679
2.559e+36
0.0
3.518e+36
0.0
6.076e+36
0.0
105
A2
701
701
701
701
106
T1
717
717
717
717
107
T1
717
717
717
717
108
T1
717
719
719
719
109
T1
736
736
736
736
1.530e+38
0.5
2.103e+38
0.6
3.633e+38
1.1
110
T1
736
736
736
736
1.530e+38
0.5
2.103e+38
0.6
3.633e+38
1.1
111
T1
736
737
737
737
1.530e+38
0.5
2.103e+38
0.6
3.633e+38
1.1
112
T2
737
737
737
737
113
T2
737
737
737
737
114
T2
737
747
747
747
115
A2
952
952
952
952
116
T1
963
963
963
963
4.533e+38
1.4
6.234e+38
1.9
1.077e+39
3.3
117
T1
963
963
963
963
4.533e+38
1.4
6.234e+38
1.9
1.077e+39
3.3
118
T1
963
966
966
966
4.533e+38
1.4
6.234e+38
1.9
1.077e+39
3.3
119
A1
967
967
967
967
6.838e+39
20.8
3.522e+26
0.0
6.838e+39
20.8
120
T1
969
969
969
969
2.627e+38
0.8
3.613e+38
1.1
6.240e+38
1.9
121
T1
969
969
969
969
2.627e+38
0.8
3.613e+38
1.1
6.240e+38
1.9
122
T1
969
980
980
980
2.627e+38
0.8
3.613e+38
1.1
6.240e+38
1.9
123
T2
980
980
980
980
124
T2
980
980
980
980
125
T2
980
983
983
983
126
T1
983
983
983
983
1.692e+38
0.5
2.327e+38
0.7
4.019e+38
1.2
127
T1
983
983
983
983
1.692e+38
0.5
2.327e+38
0.7
4.019e+38
1.2
128
T1
983
999
999
999
1.692e+38
0.5
2.327e+38
0.7
4.019e+38
1.2
129
E
999
999
999
999
1.703e+38
0.5
1.278e+38
0.4
2.981e+38
0.9
130
E
999
1010
1010
1010
1.703e+38
0.5
1.278e+38
0.4
2.981e+38
0.9
131
T2
1010
1010
1010
1010
132
T2
1010
1010
1010
1010
133
T2
1010
1052
1052
1052
134
E
1052
1052
1052
1052
4.350e+38
1.3
3.263e+38
1.0
7.613e+38
2.3
135
E
1052
1064
1064
1064
4.350e+38
1.3
3.263e+38
1.0
7.613e+38
2.3
136
T2
1069
1069
1069
1069
137
T2
1069
1069
1069
1069
138
T2
1069
1069
1069
1069
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.