-    Na2S2O3     -    Na2S2O3

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 15476 

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  P1_21/a_1 
Lattice parameters (Å):  6.5000  8.1200  8.5200 
Angles (°):  90.0  95.07  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/a_1 
Lattice parameters (Å):  6.2248  7.8323  8.2471 
Angles (°):  90.0  96.09  90.0 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.3005  0.9545  0.2660 
S:  0.5334  0.1108  0.2073 
0:  0.1791  0.0411  0.3859 
0:  0.3894  0.7934  0.3358 
0:  0.1616  0.9158  0.1140 
Na:  0.3002  0.6293  0.0825 
Na:  0.3774  0.3049  0.4546 
S:  0.1995  0.4545  0.7340 
S:  0.9666  0.6108  0.7927 
0:  0.3209  0.5411  0.6141 
0:  0.1106  0.2934  0.6642 
0:  0.3384  0.4158  0.8860 
Na:  0.1998  0.1293  0.9175 
Na:  0.1226  0.8049  0.5454 
S:  0.6995  0.0455  0.7340 
S:  0.4666  0.8892  0.7927 
0:  0.8209  0.9589  0.6141 
0:  0.6106  0.2066  0.6642 
0:  0.8384  0.0842  0.8860 
Na:  0.6998  0.3707  0.9175 
Na:  0.6226  0.6951  0.5454 
S:  0.8005  0.5455  0.2660 
S:  0.0334  0.3892  0.2073 
0:  0.6791  0.4589  0.3859 
0:  0.8894  0.7066  0.3358 
0:  0.6616  0.5842  0.1140 
Na:  0.8002  0.8707  0.0825 
Na:  0.8774  0.1951  0.4546 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
64
64
64
64
3.278e+39
1.5
1.236e+39
0.6
4.513e+39
2.0
5
73
73
73
73
2.678e+39
1.2
3.962e+39
1.8
6.640e+39
3.0
6
76
76
76
76
7
81
81
81
81
3.769e+39
1.7
1.889e+39
0.9
5.658e+39
2.6
8
91
91
91
91
9
91
93
91
96
3.966e+39
1.8
6.621e+39
3.0
1.059e+40
4.8
10
96
96
96
99
2.232e+39
1.0
1.562e+39
0.7
3.795e+39
1.7
11
104
104
104
104
12
104
104
105
106
13
106
106
106
108
5.341e+39
2.4
6.577e+39
3.0
1.192e+40
5.4
14
111
111
112
111
15
116
116
116
116
7.276e+36
0.0
6.784e+36
0.0
1.406e+37
0.0
16
116
116
116
116
6.020e+39
2.7
6.337e+39
2.9
1.236e+40
5.6
17
118
118
118
118
1.089e+39
0.5
1.725e+39
0.8
2.814e+39
1.3
18
123
123
123
124
19
128
128
128
128
3.507e+39
1.6
4.822e+39
2.2
8.329e+39
3.8
20
132
132
132
132
4.371e+39
2.0
4.274e+39
1.9
8.645e+39
3.9
21
139
140
139
139
22
140
144
140
140
4.188e+39
1.9
1.094e+39
0.5
5.283e+39
2.4
23
144
144
144
144
8.247e+38
0.4
8.931e+38
0.4
1.718e+39
0.8
24
144
145
149
144
6.356e+38
0.3
6.883e+38
0.3
1.324e+39
0.6
25
149
149
149
149
5.381e+38
0.2
3.479e+38
0.2
8.860e+38
0.4
26
149
149
151
149
27
165
165
165
166
28
166
166
166
167
4.045e+38
0.2
5.561e+38
0.3
9.606e+38
0.4
29
167
168
167
168
30
168
173
168
169
1.039e+40
4.7
9.007e+39
4.1
1.940e+40
8.8
31
185
185
185
185
32
188
188
188
188
9.452e+38
0.4
1.391e+39
0.6
2.337e+39
1.1
33
188
188
188
188
34
188
188
188
189
9.453e+38
0.4
1.391e+39
0.6
2.337e+39
1.1
35
189
189
190
190
36
190
190
192
191
3.549e+38
0.2
1.529e+38
0.1
5.078e+38
0.2
37
202
202
202
202
1.500e+39
0.7
2.233e+39
1.0
3.732e+39
1.7
38
204
205
204
208
39
208
208
210
209
40
210
210
212
210
6.750e+38
0.3
5.359e+38
0.2
1.211e+39
0.5
41
212
217
213
217
42
217
221
217
221
3.407e+39
1.5
3.920e+39
1.8
7.327e+39
3.3
43
221
228
221
224
44
228
231
228
228
2.028e+39
0.9
2.643e+39
1.2
4.670e+39
2.1
45
231
240
240
231
46
240
246
248
240
4.079e+39
1.8
1.597e+39
0.7
5.677e+39
2.6
47
248
248
255
248
3.225e+37
0.0
5.325e+37
0.0
8.551e+37
0.0
48
255
258
264
285
49
318
318
318
319
50
320
320
320
320
1.183e+40
5.3
6.773e+39
3.1
1.860e+40
8.4
51
328
328
328
328
2.616e+39
1.2
4.145e+39
1.9
6.762e+39
3.1
52
332
332
332
332
53
364
364
364
364
8.405e+39
3.8
8.098e+39
3.7
1.650e+40
7.5
54
366
366
366
366
55
366
367
366
366
2.812e+39
1.3
3.137e+39
1.4
5.948e+39
2.7
56
368
368
368
368
57
447
447
447
447
2.072e+41
93.7
1.400e+40
6.3
2.212e+41
100.0
58
450
450
450
450
59
451
451
451
451
5.162e+40
23.3
7.691e+40
34.8
1.285e+41
58.1
60
453
453
454
453
61
513
515
513
514
62
515
518
515
515
1.098e+40
5.0
7.531e+38
0.3
1.173e+40
5.3
63
518
518
520
518
64
521
521
521
521
6.642e+39
3.0
7.094e+39
3.2
1.374e+40
6.2
65
543
543
544
543
66
547
547
547
547
1.727e+39
0.8
2.767e+39
1.3
4.494e+39
2.0
67
548
549
548
549
68
549
549
549
553
4.816e+39
2.2
3.979e+39
1.8
8.794e+39
4.0
69
647
647
647
647
70
647
647
655
647
9.694e+38
0.4
1.417e+39
0.6
2.386e+39
1.1
71
655
655
662
655
1.191e+41
53.8
1.082e+39
0.5
1.202e+41
54.3
72
662
687
673
666
73
994
994
995
994
74
995
995
996
995
9.563e+40
43.2
6.142e+38
0.3
9.624e+40
43.5
75
996
996
999
996
4.474e+39
2.0
5.377e+39
2.4
9.850e+39
4.5
76
999
1027
1007
1001
77
1113
1115
1113
1119
78
1119
1119
1120
1131
79
1131
1131
1133
1133
80
1133
1133
1139
1139
1.096e+40
5.0
8.377e+39
3.8
1.933e+40
8.7
81
1139
1139
1154
1154
5.812e+39
2.6
6.177e+39
2.8
1.199e+40
5.4
82
1154
1154
1154
1154
1.651e+40
7.5
1.725e+40
7.8
3.376e+40
15.3
83
1154
1154
1157
1155
4.235e+39
1.9
6.029e+39
2.7
1.026e+40
4.6
84
1157
1170
1167
1165
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.