-    SODIUM SULFATE OCTAHYDRATE     -    Na2SO48H2O

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 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):  7.6573  7.8263  7.9391 
Angles (°):  85.43  85.20  88.40 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.0000  0.0000  0.0000 
O:  0.3054  0.9874  0.0186 
O:  0.9829  0.2915  0.0041 
O:  0.0156  0.9732  0.3049 
O:  0.3115  0.1128  0.6979 
O:  0.3943  0.1750  0.2832 
O:  0.7337  0.2068  0.5467 
O:  0.3676  0.4547  0.3956 
O:  0.2774  0.6786  0.7694 
O:  0.5363  0.3091  0.9097 
O:  0.0558  0.4051  0.6901 
S:  0.2871  0.3324  0.2966 
O:  0.1082  0.2924  0.3733 
O:  0.2707  0.4120  0.1211 
Na:  0.5000  0.0000  0.5000 
Na:  0.3620  0.4034  0.6877 
H:  0.3279  0.0712  0.8180 
H:  0.3760  0.7509  0.7868 
H:  0.4395  0.3372  0.9949 
H:  0.0357  0.0896  0.3377 
H:  0.1816  0.6912  0.8646 
H:  0.1083  0.9000  0.3601 
H:  0.1870  0.0825  0.6837 
H:  0.6209  0.4035  0.9073 
H:  0.3342  0.0556  0.1114 
H:  0.0851  0.3431  0.0479 
H:  0.3673  0.8745  0.0436 
H:  0.9913  0.3321  0.8802 
H:  0.0064  0.5213  0.6625 
H:  0.7506  0.2445  0.4219 
H:  0.0565  0.3424  0.5869 
H:  0.7037  0.3148  0.5986 
O:  0.6946  0.0126  0.9814 
O:  0.0171  0.7085  0.9959 
O:  0.9844  0.0268  0.6951 
O:  0.6885  0.8872  0.3021 
O:  0.6057  0.8250  0.7168 
O:  0.2663  0.7932  0.4533 
O:  0.6324  0.5453  0.6044 
O:  0.7226  0.3214  0.2306 
O:  0.4637  0.6909  0.0903 
O:  0.9442  0.5949  0.3099 
S:  0.7129  0.6676  0.7034 
O:  0.8918  0.7076  0.6267 
O:  0.7293  0.5880  0.8789 
Na:  0.6380  0.5966  0.3123 
H:  0.6721  0.9288  0.1820 
H:  0.6240  0.2491  0.2132 
H:  0.5605  0.6628  0.0051 
H:  0.9643  0.9104  0.6623 
H:  0.8184  0.3088  0.1354 
H:  0.8917  0.1000  0.6399 
H:  0.8130  0.9175  0.3163 
H:  0.3791  0.5965  0.0927 
H:  0.6658  0.9444  0.8886 
H:  0.9149  0.6569  0.9521 
H:  0.6327  0.1255  0.9564 
H:  0.0087  0.6679  0.1198 
H:  0.9936  0.4787  0.3375 
H:  0.2494  0.7555  0.5781 
H:  0.9435  0.6576  0.4131 
H:  0.2963  0.6852  0.4014 
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.

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
Ag
79
79
79
79
1.488e+38
0.2
1.054e+38
0.1
2.543e+38
0.3
5
Au
79
79
79
79
6
Au
93
93
93
93
7
Ag
95
95
95
95
1.717e+38
0.2
1.843e+38
0.2
3.560e+38
0.4
8
Ag
97
97
97
97
9.703e+37
0.1
8.072e+37
0.1
1.777e+38
0.2
9
Au
98
99
98
99
10
Ag
105
105
105
105
2.695e+38
0.3
3.786e+38
0.4
6.481e+38
0.7
11
Au
108
108
108
108
12
Ag
108
108
108
108
1.816e+38
0.2
1.446e+38
0.2
3.263e+38
0.3
13
Au
116
116
118
117
14
Ag
121
121
121
121
1.999e+38
0.2
1.195e+38
0.1
3.194e+38
0.3
15
Au
123
123
123
123
16
Au
125
126
125
127
17
Ag
128
128
128
128
1.931e+38
0.2
1.880e+38
0.2
3.811e+38
0.4
18
Au
130
131
132
131
19
Au
135
135
135
136
20
Ag
136
136
136
137
3.915e+38
0.4
3.730e+38
0.4
7.645e+38
0.8
21
Au
141
143
142
142
22
Ag
145
145
145
145
5.642e+38
0.6
4.652e+38
0.5
1.029e+39
1.1
23
Au
148
148
148
148
24
Au
148
149
149
148
25
Ag
149
151
150
149
7.817e+38
0.8
9.295e+38
1.0
1.711e+39
1.8
26
Ag
156
156
156
156
5.863e+38
0.6
4.143e+38
0.4
1.001e+39
1.0
27
Au
161
162
161
162
28
Ag
164
164
164
164
4.953e+38
0.5
3.552e+38
0.4
8.505e+38
0.9
29
Au
165
166
166
165
30
Ag
171
171
171
171
1.005e+39
1.0
7.566e+38
0.8
1.761e+39
1.8
31
Ag
173
173
173
173
5.057e+38
0.5
6.111e+38
0.6
1.117e+39
1.2
32
Au
178
180
178
180
33
Ag
182
182
182
182
1.836e+38
0.2
1.675e+38
0.2
3.512e+38
0.4
34
Au
187
187
187
188
35
Au
191
191
192
192
36
Ag
193
193
193
193
8.443e+38
0.9
8.145e+38
0.8
1.659e+39
1.7
37
Au
199
199
201
199
38
Ag
201
201
201
201
5.700e+38
0.6
4.884e+38
0.5
1.058e+39
1.1
39
Au
201
207
201
206
40
Ag
207
207
207
207
6.299e+38
0.7
4.764e+38
0.5
1.106e+39
1.2
41
Au
217
217
219
219
42
Ag
219
219
223
219
4.702e+38
0.5
5.508e+38
0.6
1.021e+39
1.1
43
Ag
223
223
224
223
2.744e+38
0.3
2.130e+38
0.2
4.875e+38
0.5
44
Au
228
228
228
228
45
Au
229
229
229
229
46
Ag
229
229
229
230
6.979e+38
0.7
9.375e+38
1.0
1.635e+39
1.7
47
Au
233
233
236
235
48
Ag
236
236
237
236
5.043e+38
0.5
3.686e+38
0.4
8.729e+38
0.9
49
Au
242
244
244
244
50
Ag
244
246
247
245
2.637e+38
0.3
1.422e+38
0.1
4.058e+38
0.4
51
Ag
250
250
250
250
1.451e+38
0.2
1.597e+38
0.2
3.048e+38
0.3
52
Au
256
256
256
259
53
Au
260
260
260
260
54
Ag
260
262
260
261
7.573e+38
0.8
6.144e+38
0.6
1.372e+39
1.4
55
Au
262
268
263
267
56
Ag
268
268
268
268
5.044e+38
0.5
1.471e+38
0.2
6.514e+38
0.7
57
Au
271
274
271
274
58
Ag
276
276
276
276
4.773e+38
0.5
5.695e+38
0.6
1.047e+39
1.1
59
Au
285
286
287
286
60
Ag
294
294
294
294
4.594e+38
0.5
1.781e+38
0.2
6.374e+38
0.7
61
Au
296
301
302
297
62
Ag
304
304
304
304
4.308e+38
0.4
3.834e+38
0.4
8.143e+38
0.8
63
Au
309
310
313
311
64
Au
322
322
322
322
65
Ag
344
344
344
344
1.380e+39
1.4
6.407e+38
0.7
2.020e+39
2.1
66
Au
348
348
349
348
67
Ag
366
366
366
366
2.316e+38
0.2
1.798e+38
0.2
4.114e+38
0.4
68
Au
373
374
374
374
69
Au
391
392
391
391
70
Ag
399
399
399
399
5.969e+38
0.6
5.892e+38
0.6
1.186e+39
1.2
71
Au
408
411
408
408
72
Ag
414
414
414
414
1.755e+38
0.2
1.556e+38
0.2
3.311e+38
0.3
73
Ag
456
456
456
456
5.127e+39
5.3
6.031e+39
6.3
1.116e+40
11.6
74
Au
458
459
458
458
75
Ag
465
465
465
465
5.233e+39
5.5
6.070e+39
6.3
1.130e+40
11.8
76
Au
467
468
467
468
77
Ag
549
549
549
549
1.218e+39
1.3
1.096e+39
1.1
2.315e+39
2.4
78
Au
550
550
550
550
79
Ag
550
551
553
551
5.408e+38
0.6
2.916e+38
0.3
8.324e+38
0.9
80
Ag
569
569
569
569
3.460e+39
3.6
4.639e+39
4.8
8.099e+39
8.4
81
Au
570
575
570
577
82
Ag
578
578
578
578
1.845e+39
1.9
2.582e+39
2.7
4.427e+39
4.6
83
Au
579
584
579
581
84
Au
586
592
594
594
85
Ag
595
595
595
595
4.355e+39
4.5
3.420e+39
3.6
7.775e+39
8.1
86
Au
605
605
605
605
87
Ag
605
608
605
605
4.939e+38
0.5
4.649e+38
0.5
9.587e+38
1.0
88
Ag
618
618
618
618
4.805e+38
0.5
4.931e+38
0.5
9.736e+38
1.0
89
Au
622
626
623
633
90
Ag
633
633
633
636
9.916e+38
1.0
7.638e+38
0.8
1.755e+39
1.8
91
Ag
644
644
644
644
7.578e+38
0.8
6.064e+38
0.6
1.364e+39
1.4
92
Au
644
645
646
645
93
Au
647
652
654
648
94
Ag
660
660
660
660
4.622e+38
0.5
5.751e+38
0.6
1.037e+39
1.1
95
Au
661
667
667
661
96
Au
669
672
670
671
97
Au
675
682
680
682
98
Ag
682
689
682
683
1.493e+39
1.6
1.040e+39
1.1
2.533e+39
2.6
99
Ag
689
694
689
689
1.478e+39
1.5
1.252e+39
1.3
2.730e+39
2.8
100
Ag
694
694
694
694
7.039e+38
0.7
5.124e+38
0.5
1.216e+39
1.3
101
Au
696
697
696
696
102
Au
700
706
701
701
103
Au
739
746
744
740
104
Ag
746
757
746
746
7.387e+38
0.8
3.656e+37
0.0
7.753e+38
0.8
105
Au
761
761
761
763
106
Ag
763
763
763
763
4.323e+38
0.5
2.081e+38
0.2
6.404e+38
0.7
107
Au
765
766
767
767
108
Ag
767
767
770
767
1.309e+39
1.4
9.419e+38
1.0
2.251e+39
2.3
109
Au
776
776
778
781
110
Ag
789
789
789
789
4.359e+38
0.5
4.363e+38
0.5
8.723e+38
0.9
111
Au
797
800
798
797
112
Ag
812
812
812
812
8.290e+38
0.9
6.182e+38
0.6
1.447e+39
1.5
113
Au
823
824
824
823
114
Ag
824
829
827
824
5.112e+39
5.3
1.461e+38
0.2
5.258e+39
5.5
115
Ag
848
848
848
848
2.621e+38
0.3
2.416e+38
0.3
5.036e+38
0.5
116
Au
887
888
887
887
117
Au
909
911
909
909
118
Ag
931
931
931
931
7.114e+38
0.7
1.119e+38
0.1
8.233e+38
0.9
119
Au
938
939
941
938
120
Au
943
944
944
947
121
Ag
947
947
947
954
9.117e+39
9.5
7.726e+38
0.8
9.890e+39
10.3
122
Ag
957
957
957
957
3.255e+40
33.9
2.207e+38
0.2
3.277e+40
34.1
123
Au
967
968
968
968
124
Ag
968
969
970
968
1.705e+40
17.8
5.543e+38
0.6
1.761e+40
18.3
125
Au
982
982
989
982
126
Ag
989
989
992
989
2.229e+39
2.3
2.314e+38
0.2
2.461e+39
2.6
127
Au
1006
1006
1006
1007
128
Ag
1017
1017
1017
1017
2.317e+39
2.4
6.793e+38
0.7
2.997e+39
3.1
129
Au
1037
1042
1038
1039
130
Ag
1042
1043
1042
1042
8.488e+38
0.9
4.925e+38
0.5
1.341e+39
1.4
131
Au
1058
1060
1060
1060
132
Ag
1060
1061
1060
1074
8.453e+38
0.9
8.030e+38
0.8
1.648e+39
1.7
133
Au
1084
1100
1084
1093
134
Ag
1111
1111
1111
1111
9.449e+38
1.0
9.460e+38
1.0
1.891e+39
2.0
135
Au
1124
1136
1124
1124
136
Ag
1144
1144
1144
1144
3.455e+39
3.6
3.841e+39
4.0
7.296e+39
7.6
137
Au
1159
1159
1176
1165
138
Ag
1176
1176
1186
1176
1.626e+39
1.7
1.288e+39
1.3
2.914e+39
3.0
139
Au
1538
1539
1539
1540
140
Au
1560
1560
1560
1563
141
Ag
1563
1563
1563
1563
6.002e+38
0.6
5.112e+38
0.5
1.111e+39
1.2
142
Au
1564
1565
1569
1565
143
Ag
1599
1599
1599
1599
2.305e+38
0.2
2.157e+38
0.2
4.462e+38
0.5
144
Ag
1604
1604
1604
1604
2.980e+38
0.3
4.321e+38
0.5
7.301e+38
0.8
145
Au
1608
1608
1610
1608
146
Ag
1621
1621
1621
1621
4.040e+37
0.0
5.198e+37
0.1
9.238e+37
0.1
147
Au
1623
1623
1624
1623
148
Ag
1641
1641
1641
1641
3.098e+38
0.3
3.300e+38
0.3
6.398e+38
0.7
149
Ag
1646
1646
1646
1646
3.442e+38
0.4
3.900e+38
0.4
7.342e+38
0.8
150
Au
1648
1649
1649
1653
151
Au
1655
1658
1656
1657
152
Ag
1671
1671
1671
1671
4.212e+38
0.4
1.485e+38
0.2
5.697e+38
0.6
153
Ag
1676
1676
1676
1676
6.183e+38
0.6
4.108e+38
0.4
1.029e+39
1.1
154
Au
1687
1688
1688
1688
155
Au
2751
2755
2752
2755
156
Ag
2755
2756
2755
2800
8.768e+40
91.3
8.318e+39
8.7
9.600e+40
100.0
157
Ag
2895
2895
2895
2895
1.836e+40
19.1
9.307e+39
9.7
2.767e+40
28.8
158
Au
2911
2949
2916
2918
159
Au
2961
2965
2971
2961
160
Ag
2974
2974
2974
2974
5.601e+40
58.3
8.210e+39
8.6
6.422e+40
66.9
161
Ag
2994
2994
2994
2994
2.550e+40
26.6
4.278e+39
4.5
2.978e+40
31.0
162
Au
2996
2997
2997
2997
163
Au
2998
3013
3008
3016
164
Ag
3016
3016
3016
3019
2.478e+40
25.8
9.366e+39
9.8
3.415e+40
35.6
165
Au
3064
3066
3068
3066
166
Ag
3068
3068
3084
3068
5.856e+39
6.1
6.634e+39
6.9
1.249e+40
13.0
167
Au
3110
3110
3112
3121
168
Ag
3121
3121
3121
3132
1.697e+40
17.7
7.570e+39
7.9
2.454e+40
25.6
169
Ag
3158
3158
3158
3158
1.192e+40
12.4
1.549e+40
16.1
2.740e+40
28.5
170
Au
3207
3216
3209
3209
171
Au
3216
3229
3216
3218
172
Ag
3229
3236
3229
3229
1.097e+40
11.4
1.447e+40
15.1
2.544e+40
26.5
173
Ag
3236
3236
3236
3236
9.959e+39
10.4
9.077e+39
9.5
1.904e+40
19.8
174
Au
3247
3253
3261
3247
175
Ag
3278
3278
3278
3278
2.030e+40
21.1
3.998e+39
4.2
2.429e+40
25.3
176
Au
3297
3297
3297
3317
177
Au
3324
3324
3325
3325
178
Ag
3325
3325
3335
3325
1.185e+40
12.3
1.008e+40
10.5
2.193e+40
22.8
179
Ag
3349
3349
3349
3349
1.375e+40
14.3
1.338e+39
1.4
1.508e+40
15.7
180
Au
3352
3352
3364
3365
181
Ag
3373
3373
3373
3373
5.266e+40
54.9
1.033e+40
10.8
6.299e+40
65.6
182
Au
3384
3390
3392
3385
183
Ag
3431
3431
3431
3431
9.174e+39
9.6
8.878e+39
9.2
1.805e+40
18.8
184
Au
3438
3443
3439
3442
185
Ag
3443
3446
3443
3443
6.966e+40
72.6
5.595e+39
5.8
7.525e+40
78.4
186
Au
3449
3450
3456
3449
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.