-    SODIUM SULFATE OCTAHYDRATE     -    Na2SO48H2O

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 249782  

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:  P-1 
Lattice parameters (Å):  7.8865  8.0960  8.2521 
Angles (°):  85.73  86.239  88.59 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  7.9199  8.0890  8.2364 
Angles (°):  85.59  85.39  88.06 

Cell contents: 

Number of atoms:  62 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.0000  0.0000  1.0000 
O:  0.3067  0.9830  0.0174 
O:  0.9908  0.2905  0.0066 
O:  0.0157  0.9803  0.3035 
O:  0.3090  0.1088  0.6989 
O:  0.3970  0.1836  0.2866 
O:  0.7429  0.2099  0.5445 
O:  0.3682  0.4560  0.3928 
O:  0.2731  0.6778  0.7665 
O:  0.5317  0.3116  0.9126 
O:  0.0581  0.4064  0.6909 
S:  0.2916  0.3365  0.2964 
O:  0.1180  0.2990  0.3688 
O:  0.2776  0.4122  0.1261 
Na:  0.5000  0.0000  0.5000 
Na:  0.3610  0.4031  0.6842 
H:  0.3262  0.0682  0.8139 
H:  0.3710  0.7436  0.7845 
H:  0.4411  0.3402  0.9974 
H:  0.0401  0.0925  0.3331 
H:  0.1829  0.6905  0.8580 
H:  0.1012  0.9063  0.3585 
H:  0.1900  0.0779  0.6847 
H:  0.6123  0.4040  0.9043 
H:  0.3344  0.0515  0.1045 
H:  0.0889  0.3393  0.0507 
H:  0.3677  0.8745  0.0420 
H:  0.9979  0.3318  0.8887 
H:  0.0025  0.5163  0.6671 
H:  0.7573  0.2442  0.4246 
H:  0.0575  0.3472  0.5908 
H:  0.7127  0.3150  0.5934 
O:  0.6933  0.0170  0.9826 
O:  0.0092  0.7095  0.9934 
O:  0.9843  0.0197  0.6965 
O:  0.6910  0.8912  0.3011 
O:  0.6030  0.8164  0.7134 
O:  0.2571  0.7901  0.4555 
O:  0.6318  0.5440  0.6072 
O:  0.7269  0.3222  0.2335 
O:  0.4683  0.6884  0.0874 
O:  0.9419  0.5936  0.3091 
S:  0.7084  0.6635  0.7036 
O:  0.8820  0.7010  0.6312 
O:  0.7224  0.5878  0.8739 
Na:  0.6390  0.5969  0.3158 
H:  0.6738  0.9318  0.1861 
H:  0.6290  0.2564  0.2155 
H:  0.5589  0.6598  0.0026 
H:  0.9599  0.9075  0.6669 
H:  0.8171  0.3095  0.1420 
H:  0.8988  0.0937  0.6415 
H:  0.8100  0.9221  0.3153 
H:  0.3877  0.5960  0.0957 
H:  0.6656  0.9485  0.8955 
H:  0.9111  0.6607  0.9493 
H:  0.6323  0.1255  0.9580 
H:  0.0021  0.6682  0.1113 
H:  0.9975  0.4837  0.3329 
H:  0.2427  0.7558  0.5754 
H:  0.9425  0.6528  0.4092 
H:  0.2873  0.6850  0.4066 
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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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
Au
53
61
56
54
5
Au
77
78
78
78
6
Ag
78
78
78
78
2.757e+38
0.3
1.611e+38
0.2
4.367e+38
0.4
7
Ag
84
84
84
84
2.896e+38
0.3
2.150e+38
0.2
5.046e+38
0.5
8
Au
88
89
88
89
9
Ag
90
90
90
90
8.423e+38
0.8
9.107e+38
0.9
1.753e+39
1.7
10
Ag
92
92
92
92
3.555e+38
0.4
3.981e+38
0.4
7.536e+38
0.7
11
Au
95
95
95
95
12
Ag
95
95
95
95
1.098e+39
1.1
9.119e+38
0.9
2.010e+39
2.0
13
Au
97
97
97
98
14
Ag
98
98
98
98
1.551e+38
0.2
1.426e+38
0.1
2.977e+38
0.3
15
Au
102
103
103
102
16
Au
110
111
110
110
17
Ag
111
111
111
111
4.363e+38
0.4
4.391e+38
0.4
8.754e+38
0.9
18
Ag
115
115
115
115
3.294e+38
0.3
2.389e+38
0.2
5.683e+38
0.6
19
Au
115
115
115
116
20
Au
119
122
119
120
21
Ag
122
123
122
122
4.772e+38
0.5
3.971e+38
0.4
8.743e+38
0.9
22
Au
123
124
124
124
23
Ag
128
128
128
128
8.347e+38
0.8
7.946e+38
0.8
1.629e+39
1.6
24
Au
128
128
130
129
25
Au
132
133
133
133
26
Ag
133
134
134
133
1.001e+39
1.0
8.722e+38
0.9
1.874e+39
1.8
27
Ag
135
135
135
135
9.799e+38
1.0
1.240e+39
1.2
2.220e+39
2.2
28
Au
137
137
137
137
29
Au
138
139
142
138
30
Ag
142
142
142
142
1.069e+39
1.1
6.711e+38
0.7
1.740e+39
1.7
31
Ag
144
144
144
144
6.479e+38
0.6
6.616e+38
0.7
1.310e+39
1.3
32
Au
149
149
149
149
33
Ag
149
149
149
149
3.107e+38
0.3
2.378e+38
0.2
5.485e+38
0.5
34
Au
150
151
151
151
35
Ag
153
153
153
153
1.086e+39
1.1
1.213e+39
1.2
2.300e+39
2.3
36
Au
156
157
156
156
37
Ag
162
162
162
162
2.537e+38
0.3
1.475e+38
0.1
4.011e+38
0.4
38
Au
165
165
165
166
39
Au
166
167
169
169
40
Ag
169
169
169
170
7.382e+38
0.7
5.447e+38
0.5
1.283e+39
1.3
41
Au
171
171
172
173
42
Ag
173
173
173
174
5.427e+38
0.5
5.524e+38
0.5
1.095e+39
1.1
43
Au
178
178
180
178
44
Au
181
184
183
183
45
Ag
184
184
184
184
6.982e+38
0.7
8.621e+38
0.9
1.560e+39
1.5
46
Au
185
186
186
186
47
Ag
186
189
191
188
2.209e+38
0.2
8.438e+37
0.1
3.053e+38
0.3
48
Ag
194
194
194
194
2.155e+38
0.2
3.453e+38
0.3
5.608e+38
0.6
49
Ag
197
197
197
197
6.058e+38
0.6
2.830e+38
0.3
8.888e+38
0.9
50
Au
199
199
201
201
51
Au
202
206
203
204
52
Ag
206
210
206
206
7.259e+38
0.7
5.891e+38
0.6
1.315e+39
1.3
53
Ag
211
211
211
211
7.327e+38
0.7
7.689e+38
0.8
1.502e+39
1.5
54
Au
213
215
213
213
55
Ag
216
216
216
216
1.668e+38
0.2
9.909e+37
0.1
2.659e+38
0.3
56
Au
217
217
218
223
57
Au
227
228
228
228
58
Ag
228
228
230
228
4.581e+38
0.5
4.876e+38
0.5
9.457e+38
0.9
59
Au
231
233
231
234
60
Au
237
242
242
242
61
Ag
242
246
244
242
5.881e+38
0.6
5.881e+38
0.6
1.176e+39
1.2
62
Ag
255
255
255
255
4.342e+38
0.4
3.061e+38
0.3
7.404e+38
0.7
63
Au
256
257
259
257
64
Au
260
260
261
261
65
Ag
285
285
285
285
1.308e+39
1.3
7.069e+38
0.7
2.015e+39
2.0
66
Au
290
290
291
290
67
Ag
298
298
298
298
3.280e+38
0.3
2.959e+38
0.3
6.239e+38
0.6
68
Au
304
305
304
304
69
Au
315
315
315
315
70
Ag
321
321
321
321
2.476e+38
0.2
2.053e+38
0.2
4.528e+38
0.4
71
Au
333
334
333
333
72
Ag
334
334
334
334
6.242e+38
0.6
5.276e+38
0.5
1.152e+39
1.1
73
Ag
438
438
438
438
4.303e+39
4.2
4.985e+39
4.9
9.287e+39
9.2
74
Au
438
439
438
438
75
Ag
443
443
443
443
4.510e+39
4.4
5.634e+39
5.6
1.014e+40
10.0
76
Au
445
445
445
446
77
Ag
533
533
533
533
1.122e+39
1.1
1.063e+39
1.0
2.184e+39
2.2
78
Au
549
550
549
549
79
Ag
553
553
553
553
5.362e+38
0.5
1.594e+38
0.2
6.956e+38
0.7
80
Au
557
558
558
564
81
Ag
565
565
565
565
2.106e+39
2.1
2.555e+39
2.5
4.661e+39
4.6
82
Au
570
571
570
571
83
Ag
572
572
572
572
2.164e+39
2.1
2.448e+39
2.4
4.612e+39
4.6
84
Au
572
580
572
577
85
Au
580
583
583
582
86
Ag
583
585
585
583
2.879e+39
2.8
2.560e+39
2.5
5.439e+39
5.4
87
Ag
585
589
585
585
5.403e+38
0.5
5.647e+38
0.6
1.105e+39
1.1
88
Au
591
593
593
601
89
Ag
601
601
601
607
1.559e+39
1.5
1.267e+39
1.3
2.826e+39
2.8
90
Au
615
617
615
616
91
Ag
617
620
617
617
2.670e+38
0.3
2.330e+38
0.2
5.001e+38
0.5
92
Au
630
631
631
630
93
Ag
631
633
634
631
3.505e+38
0.3
2.360e+38
0.2
5.865e+38
0.6
94
Ag
634
634
636
634
4.379e+38
0.4
5.204e+38
0.5
9.583e+38
0.9
95
Au
640
645
646
640
96
Ag
654
654
654
654
6.946e+38
0.7
4.693e+38
0.5
1.164e+39
1.1
97
Au
657
658
658
658
98
Au
659
666
662
660
99
Ag
666
666
666
666
1.623e+39
1.6
1.286e+39
1.3
2.909e+39
2.9
100
Au
670
674
674
674
101
Ag
674
678
674
674
7.700e+38
0.8
5.184e+38
0.5
1.288e+39
1.3
102
Au
686
688
687
686
103
Ag
716
716
716
716
4.767e+38
0.5
1.595e+38
0.2
6.362e+38
0.6
104
Au
718
726
720
719
105
Ag
726
727
726
726
1.257e+39
1.2
8.220e+38
0.8
2.079e+39
2.1
106
Au
727
736
728
728
107
Ag
738
738
738
738
4.114e+37
0.0
4.685e+37
0.0
8.799e+37
0.1
108
Au
746
747
747
747
109
Au
750
753
755
755
110
Ag
764
764
764
764
5.403e+38
0.5
6.247e+38
0.6
1.165e+39
1.1
111
Au
771
772
772
772
112
Au
786
790
792
786
113
Ag
792
792
794
792
1.856e+38
0.2
2.887e+38
0.3
4.742e+38
0.5
114
Ag
799
799
799
799
3.483e+39
3.4
1.125e+38
0.1
3.596e+39
3.5
115
Ag
824
824
824
824
4.606e+38
0.5
2.081e+38
0.2
6.686e+38
0.7
116
Au
849
849
849
849
117
Au
865
868
865
866
118
Ag
871
871
871
871
1.221e+39
1.2
3.265e+38
0.3
1.548e+39
1.5
119
Au
889
890
893
890
120
Ag
895
895
895
895
8.745e+38
0.9
5.328e+38
0.5
1.407e+39
1.4
121
Au
899
899
899
904
122
Ag
904
904
904
906
4.214e+39
4.2
3.703e+38
0.4
4.584e+39
4.5
123
Au
917
919
926
917
124
Ag
926
926
926
926
2.464e+38
0.2
1.893e+38
0.2
4.357e+38
0.4
125
Ag
945
945
945
945
4.660e+40
46.0
2.683e+38
0.3
4.687e+40
46.2
126
Au
947
948
948
949
127
Au
963
963
963
963
128
Ag
966
966
966
966
4.552e+39
4.5
6.643e+38
0.7
5.217e+39
5.1
129
Au
983
987
986
983
130
Ag
987
987
987
987
2.517e+39
2.5
2.204e+38
0.2
2.737e+39
2.7
131
Au
1016
1017
1017
1016
132
Ag
1017
1026
1017
1017
3.842e+38
0.4
2.465e+38
0.2
6.306e+38
0.6
133
Au
1037
1039
1038
1065
134
Ag
1069
1069
1069
1069
1.542e+39
1.5
1.438e+39
1.4
2.980e+39
2.9
135
Au
1093
1114
1094
1096
136
Ag
1118
1118
1118
1118
3.734e+39
3.7
4.287e+39
4.2
8.021e+39
7.9
137
Au
1130
1133
1145
1135
138
Ag
1145
1145
1156
1145
1.577e+39
1.6
1.298e+39
1.3
2.875e+39
2.8
139
Au
1542
1543
1544
1543
140
Ag
1553
1553
1553
1553
6.097e+38
0.6
5.000e+38
0.5
1.110e+39
1.1
141
Au
1566
1566
1567
1567
142
Au
1568
1568
1570
1570
143
Ag
1601
1601
1601
1601
1.390e+38
0.1
1.627e+38
0.2
3.016e+38
0.3
144
Au
1606
1606
1607
1606
145
Ag
1609
1609
1609
1609
3.067e+38
0.3
4.617e+38
0.5
7.683e+38
0.8
146
Ag
1620
1620
1620
1620
4.016e+37
0.0
4.134e+37
0.0
8.150e+37
0.1
147
Au
1623
1623
1624
1623
148
Ag
1637
1637
1637
1637
2.641e+38
0.3
2.372e+38
0.2
5.013e+38
0.5
149
Au
1638
1638
1640
1641
150
Ag
1641
1641
1641
1642
3.286e+38
0.3
4.021e+38
0.4
7.307e+38
0.7
151
Au
1643
1646
1643
1644
152
Ag
1660
1660
1660
1660
3.820e+38
0.4
3.391e+38
0.3
7.211e+38
0.7
153
Ag
1666
1666
1666
1666
3.661e+38
0.4
2.565e+38
0.3
6.226e+38
0.6
154
Au
1675
1676
1676
1676
155
Au
2959
2959
2960
2962
156
Ag
2962
2962
2962
2997
9.452e+40
93.2
6.844e+39
6.8
1.014e+41
100.0
157
Au
3024
3029
3029
3026
158
Ag
3029
3033
3040
3029
9.197e+39
9.1
7.740e+39
7.6
1.694e+40
16.7
159
Ag
3047
3047
3047
3047
6.293e+40
62.1
7.184e+39
7.1
7.011e+40
69.2
160
Au
3051
3075
3055
3051
161
Au
3094
3095
3095
3095
162
Ag
3095
3096
3097
3095
1.411e+40
13.9
3.141e+39
3.1
1.725e+40
17.0
163
Au
3126
3134
3131
3133
164
Ag
3139
3139
3139
3139
2.445e+40
24.1
9.519e+39
9.4
3.397e+40
33.5
165
Au
3151
3154
3154
3153
166
Ag
3154
3154
3161
3154
5.889e+39
5.8
6.728e+39
6.6
1.262e+40
12.4
167
Ag
3168
3168
3168
3168
1.145e+40
11.3
1.514e+40
14.9
2.659e+40
26.2
168
Au
3187
3187
3188
3197
169
Ag
3197
3197
3197
3202
1.266e+40
12.5
7.036e+39
6.9
1.970e+40
19.4
170
Au
3211
3214
3211
3213
171
Au
3230
3235
3231
3234
172
Ag
3235
3244
3235
3235
1.287e+40
12.7
1.804e+40
17.8
3.091e+40
30.5
173
Ag
3244
3250
3244
3244
1.169e+40
11.5
2.993e+39
3.0
1.468e+40
14.5
174
Au
3252
3257
3265
3252
175
Ag
3295
3295
3295
3295
1.715e+40
16.9
4.334e+39
4.3
2.148e+40
21.2
176
Au
3310
3311
3310
3330
177
Au
3347
3348
3352
3349
178
Ag
3352
3352
3358
3352
1.658e+40
16.4
7.559e+39
7.5
2.413e+40
23.8
179
Ag
3387
3387
3387
3387
2.576e+40
25.4
5.014e+39
4.9
3.077e+40
30.4
180
Au
3405
3406
3406
3408
181
Au
3414
3417
3421
3418
182
Ag
3421
3421
3425
3421
1.232e+40
12.2
7.765e+39
7.7
2.009e+40
19.8
183
Ag
3429
3429
3429
3429
1.219e+40
12.0
8.531e+39
8.4
2.072e+40
20.4
184
Au
3438
3445
3444
3444
185
Ag
3445
3445
3445
3445
6.769e+40
66.8
6.021e+39
5.9
7.371e+40
72.7
186
Au
3451
3453
3454
3452
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.