-    NaMg2(SO3)2(OH)(H2O)     -    NaMg2(SO3)2(OH)(H2O)

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 61209 

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:  P-1 
Lattice parameters (Å):  8.9050  7.8450  6.3150 
Angles (°):  113.28  110.41  98.00 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  8.8430  7.8219  6.2975 
Angles (°):  112.66  109.65  98.16 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.5000  0.0000  0.0000 
Mg:  0.5000  0.0000  0.5000 
Mg:  0.1865  0.1763  0.1855 
Na:  0.9099  0.1598  0.5744 
S:  0.8336  0.2898  0.0540 
S:  0.7084  0.7500  0.2410 
O:  0.7137  0.2422  0.1652 
O:  0.2784  0.7594  0.2229 
O:  0.9214  0.1314  0.0220 
O:  0.6283  0.9178  0.2704 
O:  0.1549  0.1736  0.4882 
O:  0.1843  0.2251  0.8947 
O:  0.4253  0.1449  0.2870 
O:  0.2767  0.4851  0.3952 
H:  0.4972  0.2810  0.3844 
H:  0.2694  0.5628  0.3008 
H:  0.2701  0.5661  0.5569 
Mg:  0.8135  0.8237  0.8145 
Na:  0.0901  0.8402  0.4256 
S:  0.1664  0.7102  0.9460 
S:  0.2916  0.2500  0.7590 
O:  0.2863  0.7578  0.8348 
O:  0.7216  0.2406  0.7771 
O:  0.0786  0.8686  0.9780 
O:  0.3717  0.0822  0.7296 
O:  0.8451  0.8264  0.5118 
O:  0.8157  0.7749  0.1053 
O:  0.5747  0.8551  0.7130 
O:  0.7233  0.5149  0.6048 
H:  0.5028  0.7190  0.6156 
H:  0.7306  0.4372  0.6992 
H:  0.7299  0.4339  0.4431 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
68
68
68
68
1.158e+39
1.4
1.205e+39
1.5
2.364e+39
3.0
5
78
78
85
87
6
102
102
102
102
7
104
105
104
107
8
110
110
110
110
2.482e+39
3.1
1.990e+39
2.5
4.473e+39
5.6
9
113
113
113
113
1.067e+39
1.3
1.582e+38
0.2
1.226e+39
1.5
10
118
118
118
118
2.475e+39
3.1
3.575e+38
0.4
2.833e+39
3.5
11
126
128
126
126
12
130
130
133
132
13
134
134
134
134
4.856e+39
6.1
1.150e+39
1.4
6.006e+39
7.5
14
138
138
138
138
2.134e+39
2.7
1.642e+39
2.1
3.776e+39
4.7
15
142
142
142
142
16
142
142
144
142
2.141e+39
2.7
2.263e+39
2.8
4.404e+39
5.5
17
154
154
154
154
2.392e+38
0.3
2.670e+38
0.3
5.062e+38
0.6
18
163
163
163
163
1.046e+39
1.3
3.377e+38
0.4
1.384e+39
1.7
19
167
168
167
169
20
177
177
178
177
21
181
181
181
181
22
188
188
188
188
2.443e+38
0.3
2.452e+38
0.3
4.895e+38
0.6
23
195
195
195
196
24
196
196
196
196
7.896e+39
9.9
1.308e+39
1.6
9.204e+39
11.5
25
198
199
200
202
26
203
203
203
203
2.043e+39
2.6
4.575e+38
0.6
2.500e+39
3.1
27
213
213
213
213
5.572e+38
0.7
1.458e+38
0.2
7.030e+38
0.9
28
214
217
214
215
29
219
219
222
222
30
222
222
225
223
1.536e+39
1.9
6.245e+38
0.8
2.161e+39
2.7
31
225
225
225
225
32
225
227
227
229
6.348e+39
7.9
4.212e+38
0.5
6.769e+39
8.5
33
247
247
247
247
34
247
254
254
248
3.294e+39
4.1
2.823e+38
0.4
3.576e+39
4.5
35
254
256
254
254
2.345e+38
0.3
2.584e+38
0.3
4.929e+38
0.6
36
261
261
261
261
37
261
261
261
267
1.239e+39
1.5
4.471e+38
0.6
1.686e+39
2.1
38
267
271
270
268
39
271
271
271
271
3.127e+38
0.4
3.169e+38
0.4
6.297e+38
0.8
40
276
284
279
278
41
286
301
286
287
42
305
308
305
305
43
317
317
317
317
9.384e+38
1.2
3.055e+38
0.4
1.244e+39
1.6
44
333
334
333
333
45
334
335
334
334
2.089e+39
2.6
3.802e+38
0.5
2.469e+39
3.1
46
347
349
348
348
47
355
355
355
355
2.115e+38
0.3
1.985e+38
0.2
4.099e+38
0.5
48
360
364
361
365
49
371
371
387
380
50
400
400
400
400
6.484e+38
0.8
8.053e+38
1.0
1.454e+39
1.8
51
402
402
402
402
2.972e+38
0.4
1.570e+38
0.2
4.542e+38
0.6
52
404
406
404
404
53
406
433
418
434
54
441
445
451
441
55
453
453
453
453
3.006e+39
3.8
3.186e+39
4.0
6.192e+39
7.7
56
457
457
464
461
57
466
466
466
466
3.352e+39
4.2
3.560e+39
4.4
6.912e+39
8.6
58
470
472
473
473
59
512
512
512
512
2.938e+39
3.7
4.279e+39
5.3
7.217e+39
9.0
60
514
514
515
517
61
527
527
527
527
3.653e+39
4.6
3.188e+39
4.0
6.841e+39
8.5
62
538
538
538
538
63
629
629
629
629
4.155e+39
5.2
1.042e+39
1.3
5.197e+39
6.5
64
631
635
634
632
65
636
637
638
637
66
643
643
643
643
1.214e+39
1.5
1.173e+39
1.5
2.387e+39
3.0
67
687
687
687
688
68
699
699
699
699
3.653e+39
4.6
4.090e+39
5.1
7.743e+39
9.7
69
738
738
738
738
2.338e+39
2.9
3.180e+39
4.0
5.518e+39
6.9
70
750
750
751
755
71
755
755
755
758
4.268e+39
5.3
2.458e+39
3.1
6.726e+39
8.4
72
770
791
771
775
73
859
859
859
859
1.336e+40
16.7
1.551e+40
19.4
2.887e+40
36.1
74
864
865
870
872
75
874
874
874
874
1.238e+40
15.5
1.414e+40
17.7
2.651e+40
33.1
76
874
878
881
875
77
881
905
905
899
78
905
921
908
905
9.457e+39
11.8
2.106e+39
2.6
1.156e+40
14.4
79
927
927
927
927
80
927
929
932
929
1.294e+39
1.6
8.906e+38
1.1
2.185e+39
2.7
81
937
937
937
937
9.267e+39
11.6
1.973e+39
2.5
1.124e+40
14.0
82
940
941
941
950
83
951
956
956
967
84
967
967
967
973
2.797e+40
34.9
9.811e+39
12.3
3.778e+40
47.2
85
973
982
980
982
86
982
987
982
982
4.411e+40
55.1
5.797e+39
7.2
4.991e+40
62.3
87
1011
1025
1015
1025
88
1025
1039
1025
1027
2.141e+40
26.7
2.581e+39
3.2
2.399e+40
30.0
89
1607
1608
1608
1608
90
1608
1608
1615
1608
8.618e+38
1.1
1.231e+39
1.5
2.093e+39
2.6
91
3143
3143
3143
3143
5.558e+40
69.4
2.449e+40
30.6
8.006e+40
100.0
92
3145
3153
3145
3161
93
3177
3177
3177
3177
5.708e+40
71.3
1.857e+40
23.2
7.565e+40
94.5
94
3179
3179
3198
3192
95
3498
3499
3501
3500
96
3501
3501
3503
3501
3.494e+40
43.6
7.741e+39
9.7
4.268e+40
53.3
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.