-    Na2S2O3(H2O)5     -    Na2S2O3(H2O)5

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 936 

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/c_1 
Lattice parameters (Å):  5.9410  21.5700  7.5250 
Angles (°):  90.0  103.55  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/c_1 
Lattice parameters (Å):  5.7160  20.5723  7.2707 
Angles (°):  90  103.55  90 

Cell contents: 

Number of atoms:  88 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.1039  0.0633  0.1016 
S:  0.1487  0.1422  0.2723 
Na:  0.7301  0.3407  0.0833 
Na:  0.2588  0.4090  0.2117 
O:  0.3465  0.1300  0.4348 
O:  0.9241  0.1565  0.3285 
O:  0.2040  0.1975  0.1573 
O:  0.6238  0.2319  0.0864 
O:  0.0941  0.3140  0.2745 
O:  0.6184  0.3687  0.3583 
O:  0.8675  0.4468  0.0991 
O:  0.6521  0.0175  0.2490 
H:  0.4701  0.2217  0.1208 
H:  0.7466  0.2098  0.1864 
H:  0.1421  0.2714  0.2323 
H:  0.1166  0.3101  0.4125 
H:  0.6170  0.3286  0.4371 
H:  0.7649  0.3925  0.4195 
H:  0.8543  0.4836  0.1823 
H:  0.7836  0.4609  0.9686 
H:  0.7642  0.0376  0.1806 
H:  0.4902  0.0358  0.1961 
S:  0.8961  0.5633  0.3984 
S:  0.8513  0.6422  0.2277 
Na:  0.2699  0.8407  0.4167 
Na:  0.7412  0.9090  0.2883 
O:  0.6535  0.6300  0.0652 
O:  0.0759  0.6565  0.1715 
O:  0.7960  0.6975  0.3427 
O:  0.3762  0.7319  0.4136 
O:  0.9059  0.8140  0.2255 
O:  0.3816  0.8687  0.1417 
O:  0.1325  0.9468  0.4009 
O:  0.3479  0.5175  0.2510 
H:  0.5299  0.7217  0.3792 
H:  0.2534  0.7098  0.3136 
H:  0.8579  0.7714  0.2677 
H:  0.8834  0.8101  0.0875 
H:  0.3830  0.8286  0.0629 
H:  0.2351  0.8925  0.0805 
H:  0.1457  0.9836  0.3177 
H:  0.2164  0.9609  0.5314 
H:  0.2358  0.5376  0.3194 
H:  0.5098  0.5358  0.3039 
S:  0.8961  0.9367  0.8984 
S:  0.8513  0.8578  0.7277 
Na:  0.2699  0.6593  0.9167 
Na:  0.7412  0.5910  0.7883 
O:  0.6535  0.8700  0.5652 
O:  0.0759  0.8435  0.6715 
O:  0.7960  0.8025  0.8427 
O:  0.3762  0.7681  0.9136 
O:  0.9059  0.6860  0.7255 
O:  0.3816  0.6313  0.6417 
O:  0.1325  0.5532  0.9009 
O:  0.3479  0.9825  0.7510 
H:  0.5299  0.7783  0.8792 
H:  0.2534  0.7902  0.8136 
H:  0.8579  0.7286  0.7677 
H:  0.8834  0.6899  0.5875 
H:  0.3830  0.6714  0.5629 
H:  0.2351  0.6075  0.5805 
H:  0.1457  0.5164  0.8177 
H:  0.2164  0.5391  0.0314 
H:  0.2358  0.9624  0.8194 
H:  0.5098  0.9642  0.8039 
S:  0.1039  0.4367  0.6016 
S:  0.1487  0.3578  0.7723 
Na:  0.7301  0.1593  0.5833 
Na:  0.2588  0.0910  0.7117 
O:  0.3465  0.3700  0.9348 
O:  0.9241  0.3435  0.8285 
O:  0.2040  0.3025  0.6573 
O:  0.6238  0.2681  0.5864 
O:  0.0941  0.1860  0.7745 
O:  0.6184  0.1313  0.8583 
O:  0.8675  0.0532  0.5991 
O:  0.6521  0.4825  0.7490 
H:  0.4701  0.2783  0.6208 
H:  0.7466  0.2902  0.6864 
H:  0.1421  0.2286  0.7323 
H:  0.1166  0.1899  0.9125 
H:  0.6170  0.1714  0.9371 
H:  0.7649  0.1075  0.9195 
H:  0.8543  0.0164  0.6823 
H:  0.7836  0.0391  0.4686 
H:  0.7642  0.4624  0.6806 
H:  0.4902  0.4642  0.6961 
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
34
34
34
34
5
37
37
37
37
2.525e+39
1.0
1.682e+39
0.7
4.208e+39
1.7
6
41
41
41
41
7
45
45
45
45
1.268e+40
5.1
3.961e+39
1.6
1.664e+40
6.7
8
59
59
59
59
1.341e+39
0.5
2.227e+39
0.9
3.568e+39
1.4
9
65
65
65
65
2.360e+39
1.0
2.667e+39
1.1
5.027e+39
2.0
10
69
69
69
69
3.381e+39
1.4
4.193e+39
1.7
7.575e+39
3.1
11
77
77
78
77
12
78
78
78
78
13
82
82
82
82
8.735e+39
3.5
2.140e+39
0.9
1.088e+40
4.4
14
84
84
84
84
15
85
85
85
85
1.816e+39
0.7
2.003e+39
0.8
3.820e+39
1.5
16
88
88
88
88
1.281e+39
0.5
1.397e+39
0.6
2.678e+39
1.1
17
89
89
90
89
18
91
91
91
91
1.370e+39
0.6
2.267e+39
0.9
3.637e+39
1.5
19
93
94
93
94
20
95
95
95
95
1.693e+39
0.7
1.378e+39
0.6
3.072e+39
1.2
21
95
95
95
95
5.320e+38
0.2
5.028e+38
0.2
1.035e+39
0.4
22
96
96
96
96
23
98
98
98
98
24
103
103
103
103
25
106
106
106
106
4.077e+39
1.6
1.678e+39
0.7
5.755e+39
2.3
26
108
108
108
108
27
110
110
110
110
6.039e+38
0.2
7.852e+38
0.3
1.389e+39
0.6
28
115
115
115
115
3.399e+38
0.1
1.477e+38
0.1
4.876e+38
0.2
29
119
119
119
119
3.859e+38
0.2
4.111e+38
0.2
7.970e+38
0.3
30
119
120
119
120
31
121
121
121
121
1.519e+39
0.6
1.226e+39
0.5
2.745e+39
1.1
32
122
122
122
122
33
125
125
125
125
2.757e+39
1.1
7.959e+38
0.3
3.553e+39
1.4
34
127
127
127
127
35
129
129
129
129
1.682e+39
0.7
2.076e+39
0.8
3.758e+39
1.5
36
132
132
132
132
37
133
133
133
133
1.046e+39
0.4
7.830e+38
0.3
1.829e+39
0.7
38
134
134
134
134
4.356e+39
1.8
1.214e+39
0.5
5.570e+39
2.3
39
149
149
151
149
40
152
152
152
152
41
156
156
156
156
42
156
156
156
157
2.001e+39
0.8
7.140e+38
0.3
2.715e+39
1.1
43
157
157
157
157
7.631e+37
0.0
1.224e+38
0.0
1.987e+38
0.1
44
157
157
158
160
3.279e+38
0.1
5.258e+38
0.2
8.537e+38
0.3
45
163
164
163
164
46
164
164
165
164
47
165
165
167
165
3.048e+38
0.1
4.634e+38
0.2
7.683e+38
0.3
48
167
167
169
167
2.791e+38
0.1
2.277e+38
0.1
5.068e+38
0.2
49
169
170
171
173
50
174
174
174
174
3.807e+38
0.2
2.460e+38
0.1
6.267e+38
0.3
51
176
176
177
176
52
181
181
181
181
1.291e+39
0.5
9.165e+38
0.4
2.208e+39
0.9
53
183
183
183
183
1.070e+38
0.0
1.700e+38
0.1
2.770e+38
0.1
54
186
186
186
187
55
187
187
187
189
1.628e+39
0.7
1.838e+39
0.7
3.466e+39
1.4
56
193
193
193
193
57
194
194
194
195
58
195
195
196
196
59
196
196
197
198
2.348e+39
0.9
6.236e+38
0.3
2.972e+39
1.2
60
198
198
198
198
2.569e+38
0.1
4.281e+38
0.2
6.850e+38
0.3
61
200
200
200
200
3.406e+39
1.4
3.634e+39
1.5
7.040e+39
2.8
62
203
203
203
203
1.079e+39
0.4
1.450e+39
0.6
2.529e+39
1.0
63
203
203
203
203
3.589e+38
0.1
4.825e+38
0.2
8.414e+38
0.3
64
204
205
204
205
65
218
218
218
218
66
218
223
218
220
2.219e+39
0.9
8.295e+38
0.3
3.049e+39
1.2
67
224
224
225
224
68
226
226
226
226
5.842e+38
0.2
6.952e+38
0.3
1.279e+39
0.5
69
228
228
229
228
70
229
232
231
232
71
232
232
232
233
2.874e+38
0.1
2.653e+37
0.0
3.139e+38
0.1
72
233
233
233
236
2.089e+37
0.0
2.260e+37
0.0
4.348e+37
0.0
73
236
236
237
237
74
237
238
237
238
75
238
238
238
239
1.344e+39
0.5
9.973e+38
0.4
2.342e+39
0.9
76
239
239
239
240
1.297e+37
0.0
1.474e+37
0.0
2.771e+37
0.0
77
243
243
243
243
2.384e+39
1.0
3.441e+38
0.1
2.728e+39
1.1
78
246
246
246
246
1.170e+38
0.0
1.974e+38
0.1
3.143e+38
0.1
79
248
248
248
248
80
248
251
250
248
81
251
254
253
251
82
255
255
255
255
6.443e+38
0.3
3.882e+38
0.2
1.033e+39
0.4
83
258
258
258
258
84
262
262
262
262
3.859e+38
0.2
4.219e+38
0.2
8.078e+38
0.3
85
264
268
264
265
86
268
268
268
268
5.054e+38
0.2
5.760e+37
0.0
5.630e+38
0.2
87
268
271
268
268
4.961e+38
0.2
5.310e+38
0.2
1.027e+39
0.4
88
271
274
274
271
89
276
276
277
276
90
279
282
279
279
91
283
283
283
283
1.061e+39
0.4
1.509e+39
0.6
2.570e+39
1.0
92
287
287
287
287
1.794e+39
0.7
3.349e+38
0.1
2.129e+39
0.9
93
289
289
289
289
94
292
292
292
292
1.037e+39
0.4
5.012e+38
0.2
1.538e+39
0.6
95
293
293
293
293
96
296
297
296
296
97
302
302
302
302
98
302
302
303
302
4.862e+38
0.2
5.727e+38
0.2
1.059e+39
0.4
99
312
312
312
314
100
314
314
316
315
101
319
319
319
319
1.388e+39
0.6
1.889e+39
0.8
3.276e+39
1.3
102
319
319
319
319
2.405e+39
1.0
3.243e+39
1.3
5.647e+39
2.3
103
320
320
320
320
104
321
321
321
321
6.181e+39
2.5
1.303e+39
0.5
7.484e+39
3.0
105
323
323
323
323
1.580e+39
0.6
2.666e+39
1.1
4.246e+39
1.7
106
323
323
324
323
107
324
324
324
324
108
325
325
325
325
5.354e+38
0.2
2.393e+38
0.1
7.747e+38
0.3
109
344
344
344
344
110
344
345
344
344
1.568e+38
0.1
1.202e+38
0.0
2.770e+38
0.1
111
348
348
348
348
112
349
349
349
349
1.767e+39
0.7
2.075e+39
0.8
3.842e+39
1.6
113
351
351
351
351
2.271e+40
9.2
3.110e+39
1.3
2.582e+40
10.4
114
356
356
356
356
115
371
371
371
371
1.068e+40
4.3
1.350e+40
5.5
2.418e+40
9.8
116
374
374
374
374
117
422
422
422
422
2.191e+41
88.6
2.823e+40
11.4
2.473e+41
100.0
118
425
425
425
425
119
425
425
425
426
5.350e+40
21.6
6.856e+40
27.7
1.221e+41
49.4
120
427
427
427
427
121
466
466
466
466
1.750e+39
0.7
1.951e+39
0.8
3.701e+39
1.5
122
466
466
466
466
1.716e+39
0.7
1.220e+39
0.5
2.935e+39
1.2
123
467
467
468
467
124
468
480
468
469
125
512
512
512
512
126
514
514
514
514
9.935e+38
0.4
1.091e+39
0.4
2.084e+39
0.8
127
514
515
514
514
128
515
515
515
515
2.408e+39
1.0
2.116e+39
0.9
4.524e+39
1.8
129
538
538
538
538
3.493e+39
1.4
2.814e+39
1.1
6.307e+39
2.6
130
540
540
540
541
131
541
541
542
541
132
542
542
544
542
2.182e+39
0.9
3.509e+39
1.4
5.691e+39
2.3
133
562
562
565
562
134
567
570
567
570
135
570
573
570
573
4.467e+38
0.2
4.989e+38
0.2
9.456e+38
0.4
136
573
574
573
573
1.689e+39
0.7
1.764e+39
0.7
3.453e+39
1.4
137
575
575
575
575
8.050e+37
0.0
8.621e+37
0.0
1.667e+38
0.1
138
576
576
576
576
1.141e+39
0.5
1.222e+39
0.5
2.362e+39
1.0
139
580
580
580
580
6.948e+39
2.8
6.752e+38
0.3
7.623e+39
3.1
140
583
583
583
583
1.201e+38
0.0
1.731e+38
0.1
2.932e+38
0.1
141
584
585
584
585
142
587
587
587
587
5.083e+39
2.1
5.273e+39
2.1
1.036e+40
4.2
143
594
595
594
595
144
595
595
595
601
145
604
604
604
604
146
604
607
605
607
147
607
611
607
608
9.621e+38
0.4
2.370e+38
0.1
1.199e+39
0.5
148
611
611
611
611
3.806e+38
0.2
4.112e+38
0.2
7.918e+38
0.3
149
614
614
617
614
150
617
624
624
619
151
624
624
624
624
3.781e+38
0.2
3.333e+38
0.1
7.114e+38
0.3
152
624
624
624
624
3.073e+39
1.2
1.437e+39
0.6
4.511e+39
1.8
153
635
635
635
635
8.125e+38
0.3
9.515e+38
0.4
1.764e+39
0.7
154
635
635
635
635
155
636
636
636
636
4.750e+40
19.2
1.278e+39
0.5
4.878e+40
19.7
156
642
643
642
648
157
648
648
659
654
158
659
659
660
659
2.896e+39
1.2
3.571e+38
0.1
3.253e+39
1.3
159
660
662
661
662
160
662
662
662
668
5.936e+38
0.2
9.737e+38
0.4
1.567e+39
0.6
161
674
674
674
674
1.213e+39
0.5
4.671e+37
0.0
1.260e+39
0.5
162
675
675
675
677
163
677
677
679
678
164
682
682
682
682
2.748e+39
1.1
3.318e+39
1.3
6.066e+39
2.5
165
685
685
685
687
166
693
693
693
693
3.833e+39
1.6
1.230e+39
0.5
5.064e+39
2.0
167
693
695
693
695
168
695
696
695
696
1.874e+39
0.8
1.376e+39
0.6
3.250e+39
1.3
169
696
700
697
697
170
702
702
702
702
2.243e+39
0.9
3.785e+39
1.5
6.028e+39
2.4
171
717
717
719
717
172
719
719
719
719
1.968e+39
0.8
2.543e+39
1.0
4.510e+39
1.8
173
719
719
727
719
174
727
727
731
729
175
741
741
741
741
2.158e+39
0.9
1.475e+39
0.6
3.633e+39
1.5
176
743
743
743
743
5.282e+38
0.2
6.470e+38
0.3
1.175e+39
0.5
177
785
785
785
785
178
785
788
785
785
2.285e+38
0.1
2.830e+38
0.1
5.115e+38
0.2
179
793
793
796
793
180
796
796
796
796
3.634e+38
0.1
4.490e+38
0.2
8.123e+38
0.3
181
842
842
842
842
1.032e+39
0.4
4.563e+38
0.2
1.488e+39
0.6
182
843
847
843
845
183
860
860
864
860
184
864
864
865
864
1.744e+38
0.1
1.913e+38
0.1
3.657e+38
0.1
185
892
892
892
892
186
892
901
892
892
187
940
940
940
940
1.152e+39
0.5
8.738e+38
0.4
2.026e+39
0.8
188
940
940
940
940
1.823e+39
0.7
6.329e+38
0.3
2.455e+39
1.0
189
967
967
983
967
190
983
983
983
983
191
983
983
997
983
2.099e+38
0.1
2.241e+38
0.1
4.340e+38
0.2
192
997
997
998
997
193
998
998
1010
998
3.171e+40
12.8
2.167e+39
0.9
3.387e+40
13.7
194
1010
1010
1010
1010
195
1010
1012
1012
1010
1.610e+40
6.5
6.539e+38
0.3
1.676e+40
6.8
196
1013
1013
1013
1013
6.077e+38
0.2
7.966e+38
0.3
1.404e+39
0.6
197
1100
1101
1100
1101
198
1101
1102
1102
1102
199
1102
1103
1102
1103
3.206e+39
1.3
8.777e+38
0.4
4.083e+39
1.7
200
1103
1114
1103
1110
3.503e+39
1.4
5.675e+39
2.3
9.178e+39
3.7
201
1197
1197
1197
1197
202
1197
1198
1197
1198
5.668e+39
2.3
6.138e+39
2.5
1.181e+40
4.8
203
1198
1199
1199
1199
204
1199
1211
1200
1207
4.610e+38
0.2
4.898e+38
0.2
9.508e+38
0.4
205
1513
1513
1513
1513
206
1513
1513
1513
1513
207
1514
1514
1514
1514
4.959e+38
0.2
2.934e+38
0.1
7.893e+38
0.3
208
1514
1514
1514
1514
4.919e+38
0.2
3.115e+38
0.1
8.034e+38
0.3
209
1597
1597
1597
1597
3.267e+38
0.1
2.267e+38
0.1
5.534e+38
0.2
210
1597
1598
1597
1599
211
1601
1601
1602
1601
212
1602
1602
1602
1602
9.106e+37
0.0
1.019e+38
0.0
1.930e+38
0.1
213
1608
1608
1609
1608
214
1609
1610
1609
1609
215
1611
1611
1611
1611
3.185e+38
0.1
2.216e+38
0.1
5.400e+38
0.2
216
1611
1611
1611
1611
8.856e+38
0.4
1.012e+39
0.4
1.897e+39
0.8
217
1622
1622
1622
1622
9.023e+38
0.4
9.646e+38
0.4
1.867e+39
0.8
218
1623
1623
1623
1623
9.877e+38
0.4
2.191e+38
0.1
1.207e+39
0.5
219
1623
1623
1623
1623
220
1624
1624
1624
1625
221
1632
1632
1632
1632
222
1632
1634
1632
1633
9.695e+38
0.4
5.367e+38
0.2
1.506e+39
0.6
223
1647
1647
1650
1647
224
1650
1650
1651
1650
3.163e+38
0.1
4.478e+38
0.2
7.641e+38
0.3
225
3005
3005
3006
3005
226
3006
3006
3006
3006
227
3006
3006
3012
3012
2.987e+40
12.1
2.849e+38
0.1
3.016e+40
12.2
228
3012
3012
3012
3013
2.840e+39
1.1
4.764e+39
1.9
7.604e+39
3.1
229
3066
3066
3066
3066
7.045e+40
28.5
8.895e+39
3.6
7.934e+40
32.1
230
3066
3066
3066
3066
1.697e+39
0.7
3.159e+38
0.1
2.013e+39
0.8
231
3076
3076
3076
3076
232
3076
3077
3076
3104
233
3207
3207
3207
3207
234
3207
3207
3207
3207
1.065e+40
4.3
7.349e+39
3.0
1.800e+40
7.3
235
3207
3212
3212
3208
236
3212
3220
3212
3212
8.750e+39
3.5
9.636e+39
3.9
1.839e+40
7.4
237
3262
3262
3262
3262
1.954e+38
0.1
3.250e+38
0.1
5.204e+38
0.2
238
3262
3262
3262
3262
8.856e+39
3.6
1.473e+40
6.0
2.358e+40
9.5
239
3264
3264
3264
3264
1.651e+40
6.7
1.517e+40
6.1
3.169e+40
12.8
240
3264
3264
3264
3264
1.676e+40
6.8
1.530e+40
6.2
3.206e+40
13.0
241
3264
3264
3264
3264
2.408e+40
9.7
1.798e+40
7.3
4.206e+40
17.0
242
3264
3264
3264
3264
243
3264
3264
3264
3264
244
3264
3273
3264
3267
245
3273
3273
3273
3273
3.500e+40
14.2
1.638e+40
6.6
5.138e+40
20.8
246
3273
3276
3273
3273
3.951e+40
16.0
1.802e+40
7.3
5.753e+40
23.3
247
3276
3281
3281
3276
248
3281
3290
3281
3281
249
3291
3291
3291
3291
250
3291
3307
3291
3298
3.237e+40
13.1
1.049e+40
4.2
4.287e+40
17.3
251
3307
3319
3324
3307
252
3324
3324
3325
3324
2.596e+39
1.0
3.934e+39
1.6
6.530e+39
2.6
253
3350
3350
3350
3350
254
3350
3359
3350
3354
2.462e+40
10.0
6.032e+39
2.4
3.065e+40
12.4
255
3360
3360
3362
3360
256
3362
3362
3362
3362
2.453e+40
9.9
1.151e+40
4.7
3.605e+40
14.6
257
3362
3362
3373
3362
1.364e+40
5.5
2.243e+40
9.1
3.607e+40
14.6
258
3375
3375
3375
3376
259
3376
3376
3381
3383
260
3383
3383
3383
3388
1.389e+40
5.6
1.643e+40
6.6
3.031e+40
12.3
261
3394
3397
3394
3397
262
3397
3400
3400
3400
263
3400
3404
3409
3405
1.545e+41
62.5
1.099e+40
4.4
1.655e+41
66.9
264
3413
3413
3413
3413
8.677e+39
3.5
9.333e+39
3.8
1.801e+40
7.3
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.