-    H2SO4(H2O)4     -    H2SO4(H2O)4

Theoretical atomic positions and lattice parameters at experimental volum from 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):  7.4525  7.4525  6.4027 
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:  1.0000  0.0000  0.0000 
O:  0.1373  0.0883  0.1303 
O:  0.0641  0.3520  0.6021 
H:  0.0106  0.2671  0.7070 
H:  0.1982  0.3550  0.6203 
H:  1.0000  0.5000  0.6095 
O:  0.9117  0.1373  0.8697 
O:  0.6480  0.0641  0.3979 
H:  0.7329  0.0106  0.2930 
H:  0.6450  0.1982  0.3797 
H:  0.5000  0.0000  0.3905 
S:  0.5000  0.5000  0.5000 
O:  0.3627  0.5883  0.3697 
O:  0.4359  0.8520  0.8979 
H:  0.4894  0.7671  0.7930 
H:  0.3018  0.8550  0.8797 
H:  0.5000  0.0000  0.8905 
O:  0.8627  0.9117  0.1303 
O:  0.9359  0.6480  0.6021 
H:  0.9894  0.7329  0.7070 
H:  0.8018  0.6450  0.6203 
O:  0.4117  0.3627  0.6303 
O:  0.1480  0.4359  0.1021 
H:  0.2329  0.4894  0.2070 
H:  0.1450  0.3018  0.1203 
H:  1.0000  0.5000  0.1095 
O:  0.5883  0.6373  0.6303 
O:  0.8520  0.5641  0.1021 
H:  0.7671  0.5106  0.2070 
H:  0.8550  0.6982  0.1203 
O:  0.0883  0.8627  0.8697 
O:  0.3520  0.9359  0.3979 
H:  0.2671  0.9894  0.2930 
H:  0.3550  0.8018  0.3797 
O:  0.6373  0.4117  0.3697 
O:  0.5641  0.1480  0.8979 
H:  0.5106  0.2329  0.7930 
H:  0.6982  0.1450  0.8797 
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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
E
44
44
44
44
4.569e+36
0.0
6.283e+36
0.0
1.085e+37
0.0
5
E
44
44
44
44
4.571e+36
0.0
6.285e+36
0.0
1.086e+37
0.0
6
B1
61
61
61
61
4.886e+38
0.3
3.665e+38
0.2
8.551e+38
0.5
7
E
64
64
64
64
3.229e+37
0.0
4.440e+37
0.0
7.670e+37
0.0
8
E
64
64
64
64
3.229e+37
0.0
4.440e+37
0.0
7.669e+37
0.0
9
E
93
93
93
93
2.268e+38
0.1
3.119e+38
0.2
5.387e+38
0.3
10
E
93
93
93
93
2.268e+38
0.1
3.119e+38
0.2
5.387e+38
0.3
11
E
100
100
100
100
4.115e+38
0.2
5.658e+38
0.3
9.772e+38
0.5
12
E
100
100
100
100
4.115e+38
0.2
5.658e+38
0.3
9.772e+38
0.5
13
E
115
115
115
115
4.025e+38
0.2
5.534e+38
0.3
9.559e+38
0.5
14
E
115
119
119
115
4.025e+38
0.2
5.534e+38
0.3
9.559e+38
0.5
15
A2
124
124
124
124
16
A1
135
135
135
135
3.843e+37
0.0
1.281e+37
0.0
5.124e+37
0.0
17
A1
140
140
140
140
1.062e+40
5.9
4.667e+37
0.0
1.067e+40
5.9
18
B2
165
165
165
165
5.970e+36
0.0
8.209e+36
0.0
1.418e+37
0.0
19
E
165
165
165
165
2.164e+39
1.2
2.976e+39
1.7
5.140e+39
2.9
20
E
165
165
165
169
2.164e+39
1.2
2.976e+39
1.7
5.140e+39
2.9
21
B1
169
169
169
171
2.207e+37
0.0
1.655e+37
0.0
3.863e+37
0.0
22
E
201
201
201
201
3.442e+37
0.0
4.733e+37
0.0
8.175e+37
0.0
23
E
201
226
226
201
3.442e+37
0.0
4.733e+37
0.0
8.175e+37
0.0
24
E
234
234
234
234
6.618e+38
0.4
9.100e+38
0.5
1.572e+39
0.9
25
E
234
238
238
234
6.618e+38
0.4
9.100e+38
0.5
1.572e+39
0.9
26
B1
239
239
239
239
4.390e+39
2.4
3.293e+39
1.8
7.683e+39
4.3
27
A2
256
256
256
256
28
B2
262
262
262
282
1.155e+39
0.6
1.588e+39
0.9
2.743e+39
1.5
29
A1
288
288
288
288
5.699e+38
0.3
5.647e+35
0.0
5.704e+38
0.3
30
E
299
299
299
299
5.557e+38
0.3
7.640e+38
0.4
1.320e+39
0.7
31
E
299
303
303
299
5.557e+38
0.3
7.640e+38
0.4
1.320e+39
0.7
32
A2
303
330
330
303
33
A2
427
427
427
427
34
A1
429
429
429
429
3.320e+39
1.9
2.470e+39
1.4
5.791e+39
3.2
35
B2
486
486
486
486
5.883e+38
0.3
8.089e+38
0.5
1.397e+39
0.8
36
B1
492
492
492
492
8.279e+39
4.6
6.209e+39
3.5
1.449e+40
8.1
37
B1
579
579
579
579
1.885e+39
1.1
1.414e+39
0.8
3.299e+39
1.8
38
B2
583
583
583
583
2.350e+39
1.3
3.231e+39
1.8
5.581e+39
3.1
39
E
587
587
587
587
1.721e+39
1.0
2.366e+39
1.3
4.087e+39
2.3
40
E
587
592
592
587
1.721e+39
1.0
2.366e+39
1.3
4.087e+39
2.3
41
A1
620
620
620
620
9.186e+39
5.1
4.536e+38
0.3
9.639e+39
5.4
42
E
622
622
622
622
1.701e+39
0.9
2.338e+39
1.3
4.039e+39
2.3
43
E
622
625
625
622
1.701e+39
0.9
2.338e+39
1.3
4.039e+39
2.3
44
A2
625
629
629
625
45
B2
629
630
630
630
7.033e+36
0.0
9.670e+36
0.0
1.670e+37
0.0
46
B1
630
635
635
631
1.729e+38
0.1
1.296e+38
0.1
3.025e+38
0.2
47
A2
702
702
702
702
48
E
704
704
704
704
4.312e+37
0.0
5.929e+37
0.0
1.024e+38
0.1
49
E
704
715
715
704
4.312e+37
0.0
5.929e+37
0.0
1.024e+38
0.1
50
B1
723
723
723
723
2.933e+36
0.0
2.200e+36
0.0
5.133e+36
0.0
51
E
741
741
741
741
4.636e+37
0.0
6.375e+37
0.0
1.101e+38
0.1
52
E
741
742
742
741
4.637e+37
0.0
6.375e+37
0.0
1.101e+38
0.1
53
A1
742
744
744
742
1.844e+39
1.0
6.591e+37
0.0
1.910e+39
1.1
54
B2
755
755
755
760
5.002e+37
0.0
6.877e+37
0.0
1.188e+38
0.1
55
E
785
785
785
785
2.515e+38
0.1
3.459e+38
0.2
5.974e+38
0.3
56
E
785
787
787
785
2.515e+38
0.1
3.459e+38
0.2
5.974e+38
0.3
57
E
798
798
798
798
2.759e+38
0.2
3.794e+38
0.2
6.553e+38
0.4
58
E
798
798
798
798
2.759e+38
0.2
3.794e+38
0.2
6.553e+38
0.4
59
B1
809
809
809
809
60
B2
824
824
824
831
4.932e+37
0.0
6.782e+37
0.0
1.171e+38
0.1
61
A1
831
831
831
835
9.219e+37
0.1
4.628e+36
0.0
9.681e+37
0.1
62
A2
835
835
835
838
63
E
855
855
855
855
4.375e+38
0.2
6.015e+38
0.3
1.039e+39
0.6
64
E
855
856
856
855
4.375e+38
0.2
6.016e+38
0.3
1.039e+39
0.6
65
E
865
865
865
865
1.498e+39
0.8
2.060e+39
1.1
3.558e+39
2.0
66
E
865
865
865
865
1.498e+39
0.8
2.060e+39
1.1
3.558e+39
2.0
67
B2
937
937
937
945
68
E
945
945
945
945
4.504e+39
2.5
6.193e+39
3.5
1.070e+40
6.0
69
E
945
946
946
946
4.504e+39
2.5
6.193e+39
3.5
1.070e+40
6.0
70
A1
946
956
956
952
7.077e+39
3.9
1.913e+36
0.0
7.079e+39
3.9
71
A2
956
959
959
956
72
B1
959
964
964
959
1.154e+37
0.0
8.652e+36
0.0
2.019e+37
0.0
73
A2
981
981
981
981
74
A1
985
985
985
985
6.997e+40
39.0
2.047e+38
0.1
7.018e+40
39.1
75
B2
1067
1067
1067
1074
4.109e+38
0.2
5.650e+38
0.3
9.759e+38
0.5
76
E
1074
1074
1074
1074
1.345e+38
0.1
1.849e+38
0.1
3.195e+38
0.2
77
E
1074
1080
1080
1087
1.345e+38
0.1
1.849e+38
0.1
3.194e+38
0.2
78
E
1087
1087
1087
1087
1.761e+38
0.1
2.422e+38
0.1
4.183e+38
0.2
79
E
1087
1100
1100
1100
1.761e+38
0.1
2.422e+38
0.1
4.183e+38
0.2
80
B1
1100
1246
1246
1114
1.844e+37
0.0
1.383e+37
0.0
3.227e+37
0.0
81
A1
1270
1270
1270
1270
2.231e+39
1.2
1.124e+38
0.1
2.343e+39
1.3
82
B2
1273
1273
1273
1312
3.531e+38
0.2
4.855e+38
0.3
8.387e+38
0.5
83
E
1312
1312
1312
1312
4.488e+38
0.3
6.171e+38
0.3
1.066e+39
0.6
84
E
1312
1328
1328
1312
4.488e+38
0.3
6.171e+38
0.3
1.066e+39
0.6
85
A2
1328
1330
1330
1328
86
B1
1330
1382
1382
1330
5.447e+37
0.0
4.085e+37
0.0
9.532e+37
0.1
87
E
1618
1618
1618
1618
8.101e+38
0.5
1.114e+39
0.6
1.924e+39
1.1
88
E
1618
1623
1623
1618
8.101e+38
0.5
1.114e+39
0.6
1.924e+39
1.1
89
A1
1632
1632
1632
1632
2.875e+38
0.2
1.294e+38
0.1
4.169e+38
0.2
90
B1
1648
1648
1648
1648
2.114e+38
0.1
1.585e+38
0.1
3.699e+38
0.2
91
E
1653
1653
1653
1653
2.704e+38
0.2
3.718e+38
0.2
6.423e+38
0.4
92
E
1653
1669
1669
1653
2.704e+38
0.2
3.718e+38
0.2
6.423e+38
0.4
93
B2
1669
1682
1682
1671
1.602e+38
0.1
2.203e+38
0.1
3.806e+38
0.2
94
A2
1690
1690
1690
1690
95
E
1705
1705
1705
1705
96
E
1705
1715
1715
1705
97
E
1715
1715
1715
1715
6.090e+36
0.0
8.373e+36
0.0
1.446e+37
0.0
98
E
1715
1733
1733
1715
6.090e+36
0.0
8.373e+36
0.0
1.446e+37
0.0
99
A1
2918
2918
2918
2918
1.131e+40
6.3
8.468e+39
4.7
1.978e+40
11.0
100
E
2920
2920
2920
2920
8.149e+39
4.5
1.121e+40
6.2
1.935e+40
10.8
101
E
2920
2921
2921
2920
8.149e+39
4.5
1.121e+40
6.2
1.935e+40
10.8
102
B1
2921
2977
2977
2921
4.472e+40
24.9
3.354e+40
18.7
7.826e+40
43.6
103
E
2992
2992
2992
2992
2.099e+39
1.2
2.886e+39
1.6
4.984e+39
2.8
104
E
2992
2993
2993
2992
2.099e+39
1.2
2.886e+39
1.6
4.984e+39
2.8
105
B2
3002
3002
3002
3022
1.797e+39
1.0
2.471e+39
1.4
4.268e+39
2.4
106
E
3022
3022
3022
3022
7.247e+39
4.0
9.964e+39
5.6
1.721e+40
9.6
107
E
3022
3023
3023
3023
7.247e+39
4.0
9.964e+39
5.6
1.721e+40
9.6
108
A2
3023
3036
3036
3034
109
E
3044
3044
3044
3044
5.875e+39
3.3
8.078e+39
4.5
1.395e+40
7.8
110
E
3044
3057
3057
3044
5.875e+39
3.3
8.079e+39
4.5
1.395e+40
7.8
111
B1
3057
3074
3074
3057
2.036e+39
1.1
1.527e+39
0.9
3.563e+39
2.0
112
B2
3074
3132
3132
3132
8.710e+39
4.9
1.198e+40
6.7
2.069e+40
11.5
113
A1
3132
3137
3137
3135
1.778e+41
99.1
1.553e+39
0.9
1.794e+41
100.0
114
A2
3174
3174
3174
3174
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.