-    H2SO4(H2O)4     -    H2SO4(H2O)4

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 2783 

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:  114  P-421c 
Lattice parameters (Å):  7.4840  7.4840  6.3490 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  114  P-421c 
Lattice parameters (Å):  7.3924  7.3924  5.9960 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  38 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.0000  0.0000  0.0000 
O:  0.1362  0.0921  0.1390 
O:  0.0618  0.3496  0.5753 
H:  0.0035  0.2651  0.6854 
H:  0.1954  0.3533  0.6085 
H:  0.0000  0.5000  0.5831 
O:  0.9079  0.1362  0.8610 
O:  0.6504  0.0618  0.4247 
H:  0.7349  0.0035  0.3146 
H:  0.6467  0.1954  0.3915 
H:  0.5000  0.0000  0.4169 
S:  0.5000  0.5000  0.5000 
O:  0.3638  0.5921  0.3610 
O:  0.4382  0.8496  0.9247 
H:  0.4965  0.7651  0.8146 
H:  0.3046  0.8533  0.8915 
H:  0.5000  0.0000  0.9169 
O:  0.8638  0.9079  0.1390 
O:  0.9382  0.6504  0.5753 
H:  0.9965  0.7349  0.6854 
H:  0.8046  0.6467  0.6085 
O:  0.4079  0.3638  0.6390 
O:  0.1504  0.4382  0.0753 
H:  0.2349  0.4965  0.1854 
H:  0.1467  0.3046  0.1085 
H:  0.0000  0.5000  0.0831 
O:  0.5921  0.6362  0.6390 
O:  0.8496  0.5618  0.0753 
H:  0.7651  0.5035  0.1854 
H:  0.8533  0.6954  0.1085 
O:  0.0921  0.8638  0.8610 
O:  0.3496  0.9382  0.4247 
H:  0.2651  0.9965  0.3146 
H:  0.3533  0.8046  0.3915 
O:  0.6362  0.4079  0.3610 
O:  0.5618  0.1504  0.9247 
H:  0.5035  0.2349  0.8146 
H:  0.6954  0.1467  0.8915 
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
34
34
34
34
6
69
69
69
69
4.969e+37
0.0
6.832e+37
0.0
1.180e+38
0.1
7
69
69
69
69
4.970e+37
0.0
6.833e+37
0.0
1.180e+38
0.1
8
69
70
70
69
3.583e+38
0.2
2.687e+38
0.1
6.270e+38
0.3
9
95
95
95
95
8.989e+38
0.5
1.236e+39
0.6
2.135e+39
1.1
10
95
95
95
95
8.990e+38
0.5
1.236e+39
0.6
2.135e+39
1.1
11
101
101
101
101
1.284e+37
0.0
1.766e+37
0.0
3.051e+37
0.0
12
101
101
101
101
1.284e+37
0.0
1.766e+37
0.0
3.050e+37
0.0
13
124
124
124
124
2.602e+38
0.1
3.578e+38
0.2
6.180e+38
0.3
14
124
126
126
124
2.602e+38
0.1
3.578e+38
0.2
6.180e+38
0.3
15
138
138
138
138
1.207e+38
0.1
2.612e+37
0.0
1.469e+38
0.1
16
141
141
141
141
17
160
160
160
160
1.296e+40
6.7
6.722e+37
0.0
1.302e+40
6.8
18
180
180
180
184
19
184
184
184
184
2.291e+39
1.2
3.151e+39
1.6
5.442e+39
2.8
20
184
184
184
187
2.291e+39
1.2
3.151e+39
1.6
5.442e+39
2.8
21
191
191
191
191
1.810e+38
0.1
1.358e+38
0.1
3.168e+38
0.2
22
213
213
213
213
4.072e+37
0.0
5.599e+37
0.0
9.671e+37
0.1
23
213
237
237
213
4.071e+37
0.0
5.598e+37
0.0
9.670e+37
0.1
24
244
244
244
244
3.537e+38
0.2
4.863e+38
0.3
8.400e+38
0.4
25
244
249
249
244
3.537e+38
0.2
4.863e+38
0.3
8.400e+38
0.4
26
250
250
250
250
3.508e+39
1.8
2.631e+39
1.4
6.139e+39
3.2
27
262
262
262
262
28
267
267
267
283
1.355e+39
0.7
1.864e+39
1.0
3.219e+39
1.7
29
286
286
286
286
3.775e+38
0.2
3.646e+37
0.0
4.139e+38
0.2
30
309
309
309
309
5.906e+38
0.3
8.121e+38
0.4
1.403e+39
0.7
31
309
310
310
309
5.906e+38
0.3
8.121e+38
0.4
1.403e+39
0.7
32
310
338
338
310
33
438
438
438
438
34
441
441
441
441
4.193e+39
2.2
3.092e+39
1.6
7.284e+39
3.8
35
488
488
488
488
4.709e+38
0.2
6.475e+38
0.3
1.118e+39
0.6
36
491
491
491
491
8.784e+39
4.6
6.588e+39
3.4
1.537e+40
8.0
37
583
583
583
583
3.018e+39
1.6
2.263e+39
1.2
5.281e+39
2.7
38
584
584
584
584
1.590e+39
0.8
2.187e+39
1.1
3.777e+39
2.0
39
584
586
586
584
1.590e+39
0.8
2.187e+39
1.1
3.777e+39
2.0
40
586
591
591
586
2.903e+39
1.5
3.991e+39
2.1
6.894e+39
3.6
41
620
620
620
620
1.052e+40
5.5
5.106e+38
0.3
1.103e+40
5.7
42
620
620
620
620
2.117e+39
1.1
2.911e+39
1.5
5.029e+39
2.6
43
620
625
625
620
2.117e+39
1.1
2.911e+39
1.5
5.029e+39
2.6
44
625
630
630
625
45
630
632
632
632
2.694e+37
0.0
3.704e+37
0.0
6.399e+37
0.0
46
632
636
636
634
2.277e+38
0.1
1.707e+38
0.1
3.984e+38
0.2
47
695
695
695
695
2.133e+38
0.1
2.933e+38
0.2
5.065e+38
0.3
48
695
696
696
695
2.133e+38
0.1
2.933e+38
0.2
5.065e+38
0.3
49
696
706
706
696
50
714
714
714
714
2.124e+36
0.0
1.593e+36
0.0
3.717e+36
0.0
51
724
724
724
724
2.542e+39
1.3
1.190e+38
0.1
2.661e+39
1.4
52
727
727
727
727
1.368e+38
0.1
1.881e+38
0.1
3.249e+38
0.2
53
727
732
732
727
1.368e+38
0.1
1.881e+38
0.1
3.249e+38
0.2
54
744
744
744
746
3.124e+37
0.0
4.296e+37
0.0
7.420e+37
0.0
55
779
779
779
779
4.009e+38
0.2
5.512e+38
0.3
9.521e+38
0.5
56
779
780
780
779
4.009e+38
0.2
5.512e+38
0.3
9.521e+38
0.5
57
798
798
798
798
4.173e+38
0.2
5.738e+38
0.3
9.910e+38
0.5
58
798
798
798
798
4.173e+38
0.2
5.738e+38
0.3
9.910e+38
0.5
59
812
812
812
812
60
835
835
835
844
4.147e+37
0.0
5.703e+37
0.0
9.850e+37
0.1
61
844
844
844
849
62
851
851
851
851
1.289e+38
0.1
2.184e+36
0.0
1.311e+38
0.1
63
879
879
879
879
1.345e+39
0.7
1.849e+39
1.0
3.194e+39
1.7
64
879
880
880
879
1.345e+39
0.7
1.849e+39
1.0
3.194e+39
1.7
65
890
890
890
890
6.786e+38
0.4
9.331e+38
0.5
1.612e+39
0.8
66
890
891
891
890
6.787e+38
0.4
9.332e+38
0.5
1.612e+39
0.8
67
953
953
953
955
7.511e+36
0.0
1.033e+37
0.0
1.784e+37
0.0
68
955
955
955
955
4.211e+39
2.2
5.790e+39
3.0
1.000e+40
5.2
69
955
964
964
964
4.211e+39
2.2
5.790e+39
3.0
1.000e+40
5.2
70
964
970
970
971
2.359e+40
12.3
7.901e+37
0.0
2.367e+40
12.3
71
971
971
971
971
72
974
974
974
974
3.811e+37
0.0
2.858e+37
0.0
6.668e+37
0.0
73
984
984
984
984
74
993
993
993
993
6.234e+40
32.4
1.052e+38
0.1
6.244e+40
32.5
75
1073
1073
1073
1083
6.139e+38
0.3
8.441e+38
0.4
1.458e+39
0.8
76
1083
1083
1083
1083
1.702e+37
0.0
2.341e+37
0.0
4.043e+37
0.0
77
1083
1086
1086
1090
1.702e+37
0.0
2.340e+37
0.0
4.042e+37
0.0
78
1090
1090
1090
1090
2.206e+38
0.1
3.033e+38
0.2
5.239e+38
0.3
79
1090
1097
1097
1097
2.206e+38
0.1
3.033e+38
0.2
5.239e+38
0.3
80
1097
1252
1252
1115
4.392e+37
0.0
3.294e+37
0.0
7.685e+37
0.0
81
1263
1263
1263
1263
2.905e+39
1.5
9.060e+37
0.0
2.995e+39
1.6
82
1265
1265
1265
1314
3.069e+38
0.2
4.220e+38
0.2
7.289e+38
0.4
83
1320
1320
1320
1320
3.219e+38
0.2
4.427e+38
0.2
7.646e+38
0.4
84
1320
1339
1339
1320
3.219e+38
0.2
4.427e+38
0.2
7.646e+38
0.4
85
1339
1339
1339
1339
86
1339
1400
1400
1339
1.433e+38
0.1
1.075e+38
0.1
2.508e+38
0.1
87
1621
1621
1621
1621
1.027e+39
0.5
1.412e+39
0.7
2.438e+39
1.3
88
1621
1626
1626
1621
1.027e+39
0.5
1.412e+39
0.7
2.438e+39
1.3
89
1634
1634
1634
1634
6.717e+38
0.3
2.597e+38
0.1
9.314e+38
0.5
90
1658
1658
1658
1658
3.446e+38
0.2
4.739e+38
0.2
8.185e+38
0.4
91
1658
1658
1658
1658
3.446e+38
0.2
4.739e+38
0.2
8.185e+38
0.4
92
1658
1672
1672
1658
3.850e+38
0.2
2.888e+38
0.2
6.738e+38
0.4
93
1672
1701
1701
1677
3.452e+38
0.2
4.747e+38
0.2
8.199e+38
0.4
94
1701
1701
1701
1701
95
1708
1708
1708
1708
3.847e+36
0.0
5.290e+36
0.0
9.137e+36
0.0
96
1708
1715
1715
1708
3.847e+36
0.0
5.290e+36
0.0
9.136e+36
0.0
97
1722
1722
1722
1722
1.778e+37
0.0
2.445e+37
0.0
4.223e+37
0.0
98
1722
1732
1732
1722
1.778e+37
0.0
2.445e+37
0.0
4.224e+37
0.0
99
2899
2899
2899
2899
1.264e+40
6.6
9.468e+39
4.9
2.210e+40
11.5
100
2901
2901
2901
2901
9.709e+39
5.1
1.335e+40
6.9
2.306e+40
12.0
101
2901
2902
2902
2901
9.709e+39
5.1
1.335e+40
6.9
2.306e+40
12.0
102
2902
2960
2960
2902
4.649e+40
24.2
3.487e+40
18.1
8.136e+40
42.3
103
2984
2984
2984
2984
7.553e+37
0.0
1.038e+38
0.1
1.794e+38
0.1
104
2984
2986
2986
2984
7.552e+37
0.0
1.038e+38
0.1
1.794e+38
0.1
105
2986
2989
2989
3010
1.837e+39
1.0
2.526e+39
1.3
4.363e+39
2.3
106
3010
3010
3010
3010
8.764e+39
4.6
1.205e+40
6.3
2.081e+40
10.8
107
3010
3013
3013
3013
8.764e+39
4.6
1.205e+40
6.3
2.081e+40
10.8
108
3013
3028
3028
3015
109
3041
3041
3041
3041
5.264e+39
2.7
7.238e+39
3.8
1.250e+40
6.5
110
3041
3052
3052
3041
5.264e+39
2.7
7.238e+39
3.8
1.250e+40
6.5
111
3052
3073
3073
3052
2.832e+39
1.5
2.124e+39
1.1
4.956e+39
2.6
112
3073
3126
3126
3126
9.571e+39
5.0
1.316e+40
6.8
2.273e+40
11.8
113
3126
3132
3132
3139
1.905e+41
99.1
1.737e+39
0.9
1.922e+41
100.0
114
3158
3158
3158
3158
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.