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

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

Symmetry (theoretical): 

Space group:  2  P-1 
Lattice parameters (Å):  8.6750  7.5034  6.1964 
Angles (°):  112.31  109.49  100.97 

Cell contents: 

Number of atoms:  32 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

Mg:  0.5000  0.0000  0.0000 
Mg:  0.5000  0.0000  0.5000 
Mg:  0.1934  0.1777  0.1856 
Na:  0.9169  0.1752  0.5749 
S:  0.8517  0.3091  0.0666 
S:  0.6969  0.7362  0.2409 
O:  0.7284  0.2588  0.1799 
O:  0.2659  0.7455  0.2149 
O:  0.9308  0.1409  0.0301 
O:  0.6238  0.9129  0.2655 
O:  0.1539  0.1693  0.4844 
O:  0.2013  0.2529  0.9119 
O:  0.4294  0.1476  0.2877 
O:  0.2877  0.4908  0.4070 
H:  0.5083  0.2938  0.3909 
H:  0.2687  0.5643  0.3006 
H:  0.2663  0.5643  0.5607 
Mg:  0.8066  0.8223  0.8144 
Na:  0.0831  0.8248  0.4251 
S:  0.1483  0.6909  0.9334 
S:  0.3031  0.2638  0.7591 
O:  0.2716  0.7412  0.8201 
O:  0.7341  0.2545  0.7851 
O:  0.0692  0.8591  0.9699 
O:  0.3762  0.0871  0.7345 
O:  0.8461  0.8307  0.5156 
O:  0.7987  0.7471  0.0881 
O:  0.5706  0.8524  0.7123 
O:  0.7123  0.5092  0.5930 
H:  0.4917  0.7062  0.6091 
H:  0.7313  0.4357  0.6994 
H:  0.7337  0.4357  0.4393 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
82
82
82
82
4.218e+38
0.4
4.465e+38
0.4
8.683e+38
0.8
5
85
85
89
90
6
104
104
107
110
7
113
113
113
113
2.853e+39
2.6
6.394e+38
0.6
3.492e+39
3.1
8
113
113
113
114
9
121
121
121
121
4.448e+38
0.4
7.264e+38
0.7
1.171e+39
1.0
10
127
127
127
127
4.401e+39
3.9
7.255e+38
0.6
5.127e+39
4.6
11
142
143
143
143
12
144
144
144
144
3.532e+39
3.2
5.365e+38
0.5
4.069e+39
3.6
13
147
147
147
147
14
150
150
150
150
2.572e+39
2.3
1.299e+39
1.2
3.872e+39
3.5
15
160
160
160
160
1.714e+39
1.5
4.126e+38
0.4
2.127e+39
1.9
16
164
165
165
165
17
165
165
168
165
6.312e+39
5.7
3.630e+39
3.3
9.943e+39
8.9
18
175
175
176
176
19
181
181
181
181
2.663e+38
0.2
3.090e+38
0.3
5.753e+38
0.5
20
183
183
184
184
21
196
196
196
196
1.653e+39
1.5
2.923e+38
0.3
1.945e+39
1.7
22
199
199
199
200
23
209
209
209
212
24
212
212
212
213
5.833e+38
0.5
4.425e+38
0.4
1.026e+39
0.9
25
216
219
219
219
26
229
229
229
229
4.300e+39
3.9
5.586e+38
0.5
4.858e+39
4.4
27
231
232
231
231
28
234
234
234
234
2.668e+39
2.4
1.255e+39
1.1
3.923e+39
3.5
29
237
238
237
237
30
246
246
246
246
1.353e+39
1.2
2.618e+38
0.2
1.615e+39
1.4
31
247
247
252
255
32
260
260
260
260
2.215e+39
2.0
1.955e+38
0.2
2.411e+39
2.2
33
269
276
276
269
34
276
279
280
276
1.699e+38
0.2
1.736e+38
0.2
3.435e+38
0.3
35
293
293
293
293
2.455e+39
2.2
1.610e+38
0.1
2.616e+39
2.3
36
298
301
298
301
37
301
305
301
301
1.015e+39
0.9
3.139e+38
0.3
1.329e+39
1.2
38
305
306
305
305
1.059e+38
0.1
1.110e+38
0.1
2.169e+38
0.2
39
312
314
313
313
40
316
321
316
319
41
323
331
324
324
42
334
336
335
335
43
348
348
348
348
8.953e+38
0.8
3.824e+38
0.3
1.278e+39
1.1
44
355
356
355
355
45
373
373
373
373
2.861e+39
2.6
3.403e+38
0.3
3.201e+39
2.9
46
381
384
393
382
47
404
406
405
409
48
412
412
412
412
7.664e+38
0.7
8.942e+38
0.8
1.661e+39
1.5
49
417
418
421
431
50
432
443
443
443
51
443
443
445
456
8.164e+38
0.7
6.593e+38
0.6
1.476e+39
1.3
52
463
465
465
465
53
465
473
467
465
7.143e+38
0.6
7.640e+38
0.7
1.478e+39
1.3
54
475
475
475
475
2.580e+39
2.3
2.608e+39
2.3
5.188e+39
4.6
55
476
476
478
476
56
486
486
486
486
57
486
488
490
488
2.887e+39
2.6
3.058e+39
2.7
5.945e+39
5.3
58
492
503
507
495
59
525
525
525
525
3.483e+39
3.1
5.366e+39
4.8
8.849e+39
7.9
60
528
529
529
533
61
538
538
538
538
3.573e+39
3.2
2.885e+39
2.6
6.458e+39
5.8
62
552
552
552
552
63
638
643
641
638
64
646
646
646
646
2.202e+39
2.0
3.657e+38
0.3
2.567e+39
2.3
65
655
655
655
655
2.165e+39
1.9
1.957e+39
1.8
4.122e+39
3.7
66
661
662
664
662
67
719
719
719
719
68
725
725
725
725
3.718e+39
3.3
4.275e+39
3.8
7.993e+39
7.2
69
812
812
812
812
6.429e+39
5.8
3.578e+39
3.2
1.001e+40
9.0
70
813
813
813
813
6.773e+39
6.1
8.942e+39
8.0
1.571e+40
14.1
71
819
820
819
819
72
837
846
838
845
73
881
881
881
881
1.456e+40
13.0
1.610e+40
14.4
3.065e+40
27.5
74
888
897
900
890
75
904
909
912
912
76
912
912
920
922
1.081e+40
9.7
1.080e+40
9.7
2.162e+40
19.4
77
926
946
938
941
78
946
952
946
946
2.577e+40
23.1
3.574e+39
3.2
2.934e+40
26.3
79
953
961
954
963
80
963
970
970
970
81
970
988
981
994
4.007e+40
35.9
8.316e+39
7.4
4.839e+40
43.3
82
994
994
994
998
2.774e+40
24.8
8.470e+39
7.6
3.621e+40
32.4
83
1034
1036
1036
1036
84
1036
1064
1039
1048
4.879e+40
43.7
4.722e+39
4.2
5.351e+40
47.9
85
1067
1068
1071
1072
86
1074
1074
1074
1074
4.612e+39
4.1
1.075e+39
1.0
5.688e+39
5.1
87
1078
1078
1078
1078
2.550e+39
2.3
2.274e+38
0.2
2.778e+39
2.5
88
1086
1086
1086
1089
89
1591
1592
1592
1592
90
1592
1593
1599
1592
9.062e+38
0.8
1.307e+39
1.2
2.213e+39
2.0
91
3025
3025
3025
3025
92
3025
3030
3036
3057
2.906e+40
26.0
3.510e+40
31.4
6.416e+40
57.5
93
3059
3059
3059
3059
1.036e+41
92.8
8.075e+39
7.2
1.117e+41
100.0
94
3063
3074
3074
3072
95
3354
3355
3356
3356
96
3356
3356
3367
3360
3.211e+40
28.8
1.071e+40
9.6
4.282e+40
38.4
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.