-    Na3H(SO4)2     -    Na3H(SO4)2

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 85741 

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:  1  P1 
Lattice parameters (Å):  8.6330  9.6170  9.0820 
Angles (°):  89.988  108.80  90.05 

Symmetry (theoretical): 

Space group:  1  P1 
Lattice parameters (Å):  8.4852  9.4041  8.8320 
Angles (°):  89.99  109.00  89.99 

Cell contents: 

Number of atoms:  56 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.1383  0.3084  0.8514 
S:  0.6320  0.3201  0.4010 
S:  0.1383  0.1890  0.3513 
S:  0.3664  0.8202  0.0890 
S:  0.8601  0.6892  0.1384 
S:  0.3665  0.6772  0.5889 
S:  0.8602  0.8082  0.6385 
S:  0.6319  0.1773  0.9009 
Na:  0.9992  0.9988  0.9949 
Na:  0.4993  0.9986  0.4950 
Na:  0.7383  0.9947  0.2720 
Na:  0.3822  0.1544  0.1210 
Na:  0.9991  0.4986  0.4949 
Na:  0.4991  0.4988  0.9949 
Na:  0.2602  0.4947  0.2180 
Na:  0.6164  0.6546  0.3686 
Na:  0.2600  0.0025  0.7179 
Na:  0.6163  0.8431  0.8689 
Na:  0.7381  0.5027  0.7719 
Na:  0.3821  0.3426  0.6211 
O:  0.1523  0.1528  0.8669 
O:  0.2599  0.3744  0.9914 
O:  0.9648  0.3510  0.8489 
O:  0.1585  0.3586  0.7034 
O:  0.6105  0.3669  0.5502 
O:  0.8136  0.3344  0.4197 
O:  0.5856  0.1705  0.3667 
O:  0.5366  0.4111  0.2678 
O:  0.1523  0.3446  0.3670 
O:  0.2599  0.1229  0.4913 
O:  0.9647  0.1465  0.3487 
O:  0.1586  0.1389  0.2033 
O:  0.3879  0.8673  0.9399 
O:  0.1849  0.8346  0.0705 
O:  0.4128  0.6706  0.1231 
O:  0.4620  0.9109  0.2223 
O:  0.8461  0.8449  0.1229 
O:  0.7383  0.6232  0.9985 
O:  0.0335  0.6466  0.1409 
O:  0.8400  0.6391  0.2865 
O:  0.3884  0.6302  0.4399 
O:  0.1847  0.6629  0.5697 
O:  0.4129  0.8267  0.6232 
O:  0.4616  0.5862  0.7222 
O:  0.8460  0.6525  0.6229 
O:  0.7386  0.8744  0.4986 
O:  0.0337  0.8507  0.6411 
O:  0.8400  0.8583  0.7866 
O:  0.6106  0.1303  0.0501 
O:  0.8135  0.1629  0.9194 
O:  0.5855  0.3268  0.8668 
O:  0.5364  0.0864  0.7677 
H:  0.8892  0.2599  0.8823 
H:  0.8892  0.2375  0.3823 
H:  0.1091  0.7375  0.1076 
H:  0.1091  0.7597  0.6072 
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
48
48
48
48
3.597e+37
0.0
5.903e+37
0.1
9.500e+37
0.1
5
53
53
53
53
6
56
56
56
56
2.801e+37
0.0
3.507e+36
0.0
3.152e+37
0.0
7
56
56
57
56
8
79
79
79
79
9
79
79
79
79
1.719e+38
0.2
1.859e+38
0.2
3.578e+38
0.4
10
80
80
80
80
8.445e+37
0.1
4.694e+37
0.1
1.314e+38
0.1
11
82
82
82
82
1.001e+38
0.1
8.874e+37
0.1
1.889e+38
0.2
12
83
83
86
83
13
86
86
89
87
14
89
89
89
90
15
91
93
91
94
16
98
98
100
98
17
102
102
102
102
5.284e+38
0.6
4.228e+38
0.5
9.512e+38
1.1
18
102
102
102
102
4.997e+37
0.1
8.423e+37
0.1
1.342e+38
0.2
19
104
104
104
104
1.661e+36
0.0
5.537e+35
0.0
2.215e+36
0.0
20
104
105
104
105
3.230e+38
0.4
2.875e+38
0.3
6.104e+38
0.7
21
105
105
105
105
2.325e+38
0.3
3.107e+38
0.4
5.432e+38
0.6
22
105
105
105
105
3.197e+38
0.4
2.846e+38
0.3
6.043e+38
0.7
23
105
108
105
108
24
108
109
108
111
25
112
112
112
112
2.164e+37
0.0
2.335e+37
0.0
4.500e+37
0.1
26
113
113
116
113
27
116
116
117
116
8.090e+37
0.1
9.016e+37
0.1
1.711e+38
0.2
28
117
117
117
119
29
119
119
119
119
7.162e+37
0.1
8.245e+37
0.1
1.541e+38
0.2
30
119
119
124
120
31
124
124
127
124
4.273e+38
0.5
1.947e+38
0.2
6.220e+38
0.7
32
128
128
128
128
33
129
131
129
130
34
131
131
131
131
1.072e+37
0.0
1.474e+37
0.0
2.545e+37
0.0
35
132
132
132
132
2.800e+38
0.3
6.438e+37
0.1
3.444e+38
0.4
36
134
134
134
134
37
134
134
134
134
38
134
134
134
134
8.095e+37
0.1
1.315e+38
0.1
2.125e+38
0.2
39
135
135
135
135
2.262e+38
0.3
5.878e+36
0.0
2.320e+38
0.3
40
138
138
138
138
41
138
139
139
139
42
139
140
139
139
6.884e+37
0.1
5.266e+37
0.1
1.215e+38
0.1
43
144
144
144
144
7.829e+37
0.1
1.197e+38
0.1
1.980e+38
0.2
44
144
144
144
144
45
155
155
155
155
46
155
156
155
156
9.721e+37
0.1
9.754e+36
0.0
1.070e+38
0.1
47
158
158
158
158
4.145e+37
0.0
5.700e+37
0.1
9.845e+37
0.1
48
160
160
162
160
49
170
171
170
170
50
172
172
172
172
2.547e+37
0.0
4.291e+37
0.0
6.838e+37
0.1
51
181
181
181
181
4.211e+38
0.5
6.549e+37
0.1
4.865e+38
0.6
52
181
181
181
181
3.327e+37
0.0
4.542e+36
0.0
3.782e+37
0.0
53
191
192
191
192
54
192
192
192
194
8.364e+38
1.0
3.720e+38
0.4
1.208e+39
1.4
55
195
195
195
195
56
195
195
195
195
57
196
196
196
196
2.289e+38
0.3
3.853e+38
0.4
6.142e+38
0.7
58
202
202
202
202
9.671e+37
0.1
1.260e+38
0.1
2.227e+38
0.3
59
204
204
204
204
60
204
206
204
206
61
211
211
211
211
9.954e+36
0.0
1.655e+37
0.0
2.650e+37
0.0
62
211
211
213
211
63
213
213
214
213
2.729e+38
0.3
1.395e+38
0.2
4.123e+38
0.5
64
214
216
216
215
65
216
217
217
216
9.991e+37
0.1
1.352e+38
0.2
2.351e+38
0.3
66
217
218
219
217
1.040e+38
0.1
7.242e+37
0.1
1.764e+38
0.2
67
219
219
226
219
68
226
227
229
229
69
229
229
232
232
2.127e+37
0.0
2.345e+37
0.0
4.472e+37
0.1
70
232
232
236
238
4.467e+38
0.5
4.978e+38
0.6
9.445e+38
1.1
71
238
238
239
239
72
239
239
239
239
73
239
239
251
251
74
251
251
254
253
2.115e+38
0.2
2.775e+38
0.3
4.890e+38
0.6
75
267
268
267
269
76
269
271
269
271
77
271
278
271
278
5.963e+37
0.1
4.917e+36
0.0
6.455e+37
0.1
78
278
289
280
278
79
322
324
322
323
80
324
324
331
324
81
331
331
331
331
3.554e+39
4.0
1.197e+39
1.4
4.751e+39
5.4
82
342
342
342
342
83
346
346
346
346
3.163e+39
3.6
4.581e+39
5.2
7.745e+39
8.8
84
347
347
350
347
4.979e+37
0.1
7.207e+37
0.1
1.219e+38
0.1
85
424
424
424
424
86
426
426
426
426
1.714e+39
2.0
2.507e+39
2.9
4.220e+39
4.8
87
426
426
426
426
88
426
426
426
426
2.134e+39
2.4
2.873e+39
3.3
5.007e+39
5.7
89
433
433
433
433
2.203e+36
0.0
3.608e+36
0.0
5.811e+36
0.0
90
434
434
434
434
1.062e+39
1.2
1.724e+39
2.0
2.787e+39
3.2
91
434
434
435
434
1.124e+37
0.0
1.598e+37
0.0
2.722e+37
0.0
92
435
435
435
435
3.044e+38
0.3
3.841e+38
0.4
6.885e+38
0.8
93
447
447
447
447
2.014e+38
0.2
6.405e+37
0.1
2.654e+38
0.3
94
448
448
448
448
95
448
449
448
448
96
451
451
451
451
3.916e+37
0.0
4.205e+37
0.0
8.121e+37
0.1
97
491
491
491
491
4.004e+38
0.5
6.253e+38
0.7
1.026e+39
1.2
98
500
500
502
500
99
502
502
504
502
2.486e+39
2.8
1.690e+39
1.9
4.175e+39
4.8
100
509
523
509
510
101
523
523
523
523
1.339e+38
0.2
2.188e+38
0.2
3.527e+38
0.4
102
524
524
525
524
5.889e+36
0.0
4.145e+36
0.0
1.003e+37
0.0
103
529
532
529
529
5.221e+36
0.0
1.635e+36
0.0
6.856e+36
0.0
104
532
579
532
532
5.525e+39
6.3
1.743e+39
2.0
7.268e+39
8.3
105
580
580
580
580
6.936e+38
0.8
6.194e+38
0.7
1.313e+39
1.5
106
582
586
582
584
107
586
587
587
586
108
587
588
588
587
1.849e+39
2.1
2.320e+39
2.6
4.169e+39
4.7
109
588
590
589
588
1.513e+39
1.7
2.059e+39
2.3
3.573e+39
4.1
110
590
593
590
592
111
593
598
595
593
112
598
598
598
598
1.325e+39
1.5
1.636e+39
1.9
2.961e+39
3.4
113
601
602
601
602
114
602
605
602
605
2.916e+38
0.3
1.883e+38
0.2
4.799e+38
0.5
115
605
607
605
607
1.078e+38
0.1
1.719e+38
0.2
2.797e+38
0.3
116
607
614
608
610
117
623
623
624
623
118
624
624
624
624
2.885e+39
3.3
2.101e+39
2.4
4.986e+39
5.7
119
625
625
625
625
3.996e+38
0.5
5.715e+38
0.7
9.711e+38
1.1
120
625
628
625
625
121
699
699
699
699
7.424e+39
8.5
1.707e+39
1.9
9.131e+39
10.4
122
699
699
699
699
5.158e+38
0.6
5.509e+38
0.6
1.067e+39
1.2
123
700
700
702
700
8.431e+37
0.1
2.047e+37
0.0
1.048e+38
0.1
124
710
712
710
710
125
801
801
801
801
6.810e+38
0.8
1.066e+39
1.2
1.747e+39
2.0
126
817
817
829
817
9.418e+36
0.0
3.931e+35
0.0
9.811e+36
0.0
127
829
829
829
829
4.438e+39
5.1
2.044e+38
0.2
4.643e+39
5.3
128
831
961
831
832
1.303e+38
0.1
6.286e+36
0.0
1.366e+38
0.2
129
966
968
966
967
130
968
969
968
968
9.220e+37
0.1
8.054e+37
0.1
1.727e+38
0.2
131
969
969
969
969
9.988e+38
1.1
3.648e+36
0.0
1.002e+39
1.1
132
969
974
970
969
1.824e+40
20.8
6.581e+37
0.1
1.830e+40
20.8
133
974
974
974
974
8.500e+39
9.7
6.227e+37
0.1
8.563e+39
9.8
134
975
981
975
979
135
981
986
981
981
3.632e+37
0.0
3.645e+37
0.0
7.277e+37
0.1
136
986
1005
986
986
137
1005
1005
1005
1005
1.676e+38
0.2
1.227e+38
0.1
2.903e+38
0.3
138
1006
1008
1006
1006
1.352e+37
0.0
2.079e+36
0.0
1.559e+37
0.0
139
1008
1008
1008
1008
3.154e+39
3.6
3.354e+36
0.0
3.157e+39
3.6
140
1008
1077
1008
1008
8.770e+40
99.9
9.130e+37
0.1
8.779e+40
100.0
141
1101
1101
1104
1101
142
1108
1108
1108
1108
2.790e+38
0.3
2.937e+38
0.3
5.726e+38
0.7
143
1114
1114
1114
1114
8.865e+39
10.1
2.807e+39
3.2
1.167e+40
13.3
144
1115
1120
1115
1115
8.912e+37
0.1
2.827e+37
0.0
1.174e+38
0.1
145
1144
1144
1144
1144
7.576e+38
0.9
4.125e+38
0.5
1.170e+39
1.3
146
1147
1147
1147
1147
1.864e+39
2.1
2.120e+39
2.4
3.984e+39
4.5
147
1148
1150
1148
1150
6.437e+35
0.0
6.301e+35
0.0
1.274e+36
0.0
148
1150
1154
1150
1151
149
1157
1157
1157
1157
9.703e+36
0.0
3.234e+36
0.0
1.294e+37
0.0
150
1157
1157
1176
1157
9.412e+39
10.7
2.802e+39
3.2
1.221e+40
13.9
151
1176
1176
1179
1177
152
1179
1188
1190
1190
153
1190
1190
1197
1197
1.172e+39
1.3
1.142e+39
1.3
2.314e+39
2.6
154
1197
1197
1201
1201
2.790e+39
3.2
3.260e+39
3.7
6.050e+39
6.9
155
1201
1201
1203
1201
6.601e+38
0.8
1.020e+39
1.2
1.680e+39
1.9
156
1203
1205
1210
1215
157
1215
1215
1219
1234
158
1234
1234
1234
1238
2.827e+38
0.3
3.569e+38
0.4
6.396e+38
0.7
159
1238
1238
1238
1238
1.037e+36
0.0
1.652e+36
0.0
2.689e+36
0.0
160
1238
1238
1243
1258
4.934e+38
0.6
8.103e+38
0.9
1.304e+39
1.5
161
1426
1429
1426
1428
8.460e+36
0.0
2.083e+36
0.0
1.054e+37
0.0
162
1429
1432
1429
1429
1.344e+39
1.5
3.490e+38
0.4
1.693e+39
1.9
163
1432
1439
1432
1432
6.798e+37
0.1
9.859e+37
0.1
1.666e+38
0.2
164
1439
1471
1446
1439
2.178e+36
0.0
3.244e+35
0.0
2.503e+36
0.0
165
1541
1547
1541
1547
166
1547
1558
1547
1549
8.650e+38
1.0
2.749e+38
0.3
1.140e+39
1.3
167
1558
1608
1608
1558
3.297e+36
0.0
7.098e+35
0.0
4.006e+36
0.0
168
1608
1623
1620
1608
1.485e+38
0.2
2.493e+38
0.3
3.978e+38
0.5
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.