-    NaH3O(HSO4)2     -    NaH3O(HSO4)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 78762  

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:  14  P12_1/c1 
Lattice parameters (Å):  6.9740  13.0860  8.0800 
Angles (°):  90.0  105.90  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/c1 
Lattice parameters (Å):  6.7215  12.6846  7.8405 
Angles (°):  90  106.34  90 

Cell contents: 

Number of atoms:  68 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.9021  0.5427  0.2202 
S:  0.3921  0.5141  0.2344 
S:  0.9765  0.1952  0.8818 
O:  0.2371  0.4847  0.0758 
O:  0.4945  0.4200  0.3347 
O:  0.5498  0.5867  0.2100 
O:  0.2732  0.5686  0.3516 
O:  0.8859  0.1486  0.7055 
O:  0.0709  0.1152  0.0087 
O:  0.1229  0.2803  0.8752 
O:  0.7924  0.2453  0.9300 
O:  0.4436  0.2602  0.1300 
H:  0.3618  0.9239  0.9837 
H:  0.8340  0.2888  0.0509 
H:  0.5613  0.8089  0.8030 
H:  0.4707  0.3218  0.2168 
H:  0.3095  0.2713  0.0264 
Na:  0.0979  0.0427  0.2798 
S:  0.6079  0.0141  0.2656 
S:  0.0235  0.6952  0.6182 
O:  0.7629  0.9847  0.4242 
O:  0.5055  0.9200  0.1653 
O:  0.4502  0.0867  0.2900 
O:  0.7268  0.0686  0.1484 
O:  0.1141  0.6486  0.7945 
O:  0.9291  0.6152  0.4913 
O:  0.8771  0.7803  0.6248 
O:  0.2076  0.7453  0.5700 
O:  0.5564  0.7602  0.3700 
H:  0.6382  0.4239  0.5163 
H:  0.1660  0.7888  0.4491 
H:  0.4387  0.3089  0.6970 
H:  0.5293  0.8218  0.2832 
H:  0.6905  0.7713  0.4736 
Na:  0.0979  0.4573  0.7798 
S:  0.6079  0.4859  0.7656 
S:  0.0235  0.8048  0.1182 
O:  0.7629  0.5153  0.9242 
O:  0.5055  0.5800  0.6653 
O:  0.4502  0.4133  0.7900 
O:  0.7268  0.4314  0.6484 
O:  0.1141  0.8514  0.2945 
O:  0.9291  0.8848  0.9913 
O:  0.8771  0.7197  0.1248 
O:  0.2076  0.7547  0.0700 
O:  0.5564  0.7398  0.8700 
H:  0.6382  0.0761  0.0163 
H:  0.1660  0.7112  0.9491 
H:  0.4387  0.1911  0.1970 
H:  0.5293  0.6782  0.7832 
H:  0.6905  0.7287  0.9736 
Na:  0.9021  0.9573  0.7202 
S:  0.3921  0.9859  0.7344 
S:  0.9765  0.3048  0.3818 
O:  0.2371  0.0153  0.5758 
O:  0.4945  0.0800  0.8347 
O:  0.5498  0.9133  0.7100 
O:  0.2732  0.9314  0.8516 
O:  0.8859  0.3514  0.2055 
O:  0.0709  0.3848  0.5087 
O:  0.1229  0.2197  0.3752 
O:  0.7924  0.2547  0.4300 
O:  0.4436  0.2398  0.6300 
H:  0.3618  0.5761  0.4837 
H:  0.8340  0.2112  0.5509 
H:  0.5613  0.6911  0.3030 
H:  0.4707  0.1782  0.7168 
H:  0.3095  0.2287  0.5264 
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
50
50
50
50
3.368e+38
0.3
4.076e+38
0.4
7.444e+38
0.7
5
53
53
53
53
6
60
60
60
60
9.539e+38
0.9
1.578e+38
0.2
1.112e+39
1.1
7
62
62
62
62
8.608e+38
0.8
4.180e+38
0.4
1.279e+39
1.3
8
66
66
66
66
8.103e+38
0.8
1.114e+39
1.1
1.924e+39
1.9
9
67
67
67
67
10
72
72
72
72
11
81
81
81
81
7.485e+37
0.1
1.122e+38
0.1
1.871e+38
0.2
12
83
83
83
83
13
84
84
84
84
7.391e+38
0.7
3.977e+38
0.4
1.137e+39
1.1
14
86
86
87
86
15
89
89
89
89
1.346e+38
0.1
2.242e+38
0.2
3.588e+38
0.4
16
90
90
90
90
1.012e+39
1.0
8.616e+38
0.8
1.874e+39
1.8
17
92
93
92
92
18
96
96
96
96
19
96
96
96
97
20
98
98
98
98
6.802e+38
0.7
7.470e+38
0.7
1.427e+39
1.4
21
101
101
101
101
1.274e+39
1.3
1.356e+39
1.3
2.630e+39
2.6
22
103
103
103
103
3.366e+38
0.3
4.020e+38
0.4
7.386e+38
0.7
23
104
104
104
104
9.962e+38
1.0
8.103e+38
0.8
1.806e+39
1.8
24
106
106
106
106
25
107
107
107
107
26
111
113
111
111
27
113
114
113
113
1.824e+38
0.2
3.061e+38
0.3
4.885e+38
0.5
28
114
115
114
114
4.477e+38
0.4
7.854e+37
0.1
5.262e+38
0.5
29
116
116
117
116
30
120
121
120
122
31
122
122
122
122
3.786e+38
0.4
3.016e+38
0.3
6.801e+38
0.7
32
122
122
122
122
3.557e+38
0.3
4.848e+38
0.5
8.405e+38
0.8
33
125
126
125
125
34
126
128
126
126
1.036e+39
1.0
2.204e+38
0.2
1.256e+39
1.2
35
130
130
131
130
36
139
139
139
139
37
139
139
141
139
2.564e+38
0.3
4.112e+38
0.4
6.676e+38
0.7
38
141
141
142
141
2.831e+37
0.0
3.316e+37
0.0
6.147e+37
0.1
39
147
147
147
147
8.540e+38
0.8
8.615e+38
0.8
1.715e+39
1.7
40
147
148
147
147
41
152
152
152
152
42
155
155
155
155
1.363e+38
0.1
1.457e+38
0.1
2.819e+38
0.3
43
161
161
161
161
4.073e+38
0.4
1.526e+38
0.1
5.599e+38
0.5
44
164
172
164
164
45
172
175
172
172
8.031e+38
0.8
3.290e+38
0.3
1.132e+39
1.1
46
175
176
176
175
47
176
176
176
176
48
176
177
183
178
1.706e+38
0.2
2.550e+38
0.3
4.256e+38
0.4
49
188
188
188
188
1.099e+39
1.1
4.784e+37
0.0
1.147e+39
1.1
50
193
193
193
193
51
193
193
193
195
5.636e+37
0.1
7.112e+37
0.1
1.275e+38
0.1
52
204
204
205
204
53
207
208
207
210
54
218
218
218
218
7.163e+38
0.7
3.496e+38
0.3
1.066e+39
1.0
55
224
224
224
224
2.706e+39
2.7
4.060e+37
0.0
2.747e+39
2.7
56
228
228
228
228
2.399e+38
0.2
2.621e+38
0.3
5.020e+38
0.5
57
229
229
231
229
58
237
237
239
237
59
239
239
241
245
60
245
245
245
248
2.481e+38
0.2
3.273e+38
0.3
5.754e+38
0.6
61
257
257
257
257
4.344e+37
0.0
7.083e+37
0.1
1.143e+38
0.1
62
267
269
267
269
63
269
269
270
280
64
280
280
280
290
3.357e+37
0.0
5.665e+37
0.1
9.021e+37
0.1
65
293
293
293
295
66
298
298
298
298
5.929e+38
0.6
7.996e+38
0.8
1.393e+39
1.4
67
300
300
301
300
68
307
307
307
307
1.758e+38
0.2
2.160e+38
0.2
3.919e+38
0.4
69
312
312
312
312
4.927e+38
0.5
5.174e+38
0.5
1.010e+39
1.0
70
319
319
320
319
71
320
320
322
320
1.256e+39
1.2
4.648e+38
0.5
1.721e+39
1.7
72
322
341
349
327
73
410
410
410
410
2.894e+39
2.8
2.059e+39
2.0
4.953e+39
4.9
74
412
412
412
412
1.353e+39
1.3
1.981e+39
1.9
3.334e+39
3.3
75
413
413
413
413
76
413
413
415
416
77
418
418
418
418
5.873e+39
5.8
6.109e+39
6.0
1.198e+40
11.8
78
419
420
419
420
79
420
420
420
420
80
421
421
421
421
4.879e+38
0.5
7.673e+38
0.8
1.255e+39
1.2
81
432
433
432
433
82
433
433
433
444
7.895e+39
7.8
6.529e+39
6.4
1.442e+40
14.2
83
458
458
458
458
84
458
459
458
459
3.888e+39
3.8
2.474e+39
2.4
6.362e+39
6.2
85
459
459
459
465
2.652e+39
2.6
3.537e+39
3.5
6.189e+39
6.1
86
472
472
476
472
87
499
499
499
499
1.069e+39
1.0
1.418e+39
1.4
2.487e+39
2.4
88
500
500
500
500
89
545
545
545
545
5.721e+39
5.6
2.419e+39
2.4
8.140e+39
8.0
90
550
550
550
550
2.606e+39
2.6
3.177e+39
3.1
5.783e+39
5.7
91
551
551
551
551
92
551
558
551
556
1.760e+39
1.7
1.551e+38
0.2
1.915e+39
1.9
93
558
560
558
558
94
560
562
560
560
1.624e+39
1.6
2.615e+39
2.6
4.240e+39
4.2
95
567
567
569
567
96
570
570
570
570
9.260e+38
0.9
1.034e+39
1.0
1.960e+39
1.9
97
570
571
570
573
98
577
577
577
577
99
579
579
579
579
1.685e+39
1.7
1.392e+39
1.4
3.078e+39
3.0
100
580
580
580
580
4.509e+39
4.4
5.662e+39
5.6
1.017e+40
10.0
101
588
588
588
588
4.004e+39
3.9
3.744e+39
3.7
7.747e+39
7.6
102
591
592
591
591
103
592
597
597
592
104
597
599
599
597
9.459e+39
9.3
6.704e+39
6.6
1.616e+40
15.9
105
599
599
600
599
106
600
601
604
602
107
604
604
605
604
1.466e+39
1.4
2.470e+39
2.4
3.936e+39
3.9
108
610
610
610
613
109
620
620
621
620
110
621
621
621
621
111
621
621
626
626
2.708e+39
2.7
1.473e+39
1.4
4.181e+39
4.1
112
626
626
627
632
1.833e+39
1.8
2.073e+39
2.0
3.906e+39
3.8
113
740
740
743
740
114
747
747
747
747
8.858e+37
0.1
1.063e+38
0.1
1.949e+38
0.2
115
748
748
748
748
4.344e+39
4.3
6.675e+37
0.1
4.411e+39
4.3
116
750
750
750
751
117
757
757
758
757
118
758
758
758
758
1.001e+37
0.0
1.145e+37
0.0
2.146e+37
0.0
119
766
766
766
766
3.089e+38
0.3
2.936e+38
0.3
6.025e+38
0.6
120
767
770
767
770
121
854
854
862
854
122
862
862
862
862
2.381e+38
0.2
1.778e+38
0.2
4.159e+38
0.4
123
862
862
865
862
2.493e+38
0.2
1.777e+38
0.2
4.270e+38
0.4
124
871
872
871
872
125
900
903
900
903
126
903
903
903
903
127
904
904
904
904
3.492e+37
0.0
4.395e+37
0.0
7.887e+37
0.1
128
908
908
908
908
7.384e+38
0.7
4.407e+38
0.4
1.179e+39
1.2
129
919
919
920
919
130
920
920
920
920
131
922
922
922
922
2.309e+37
0.0
3.771e+37
0.0
6.080e+37
0.1
132
923
923
930
923
133
932
932
932
932
1.373e+40
13.5
7.843e+38
0.8
1.452e+40
14.2
134
934
934
934
934
3.194e+38
0.3
4.259e+38
0.4
7.453e+38
0.7
135
943
945
943
945
136
945
955
945
950
2.930e+40
28.8
9.958e+38
1.0
3.030e+40
29.7
137
960
960
960
960
3.589e+40
35.2
2.315e+39
2.3
3.821e+40
37.5
138
960
960
960
960
2.658e+37
0.0
3.069e+37
0.0
5.726e+37
0.1
139
979
981
979
981
140
981
984
981
1003
9.835e+40
96.6
3.511e+39
3.4
1.019e+41
100.0
141
1004
1004
1010
1004
142
1014
1014
1014
1014
5.486e+38
0.5
7.152e+38
0.7
1.264e+39
1.2
143
1026
1027
1026
1027
144
1027
1029
1027
1031
7.697e+38
0.8
1.331e+38
0.1
9.028e+38
0.9
145
1039
1039
1042
1039
146
1045
1045
1045
1045
2.112e+39
2.1
2.655e+39
2.6
4.767e+39
4.7
147
1060
1061
1060
1060
148
1061
1063
1069
1061
149
1089
1089
1089
1089
8.254e+38
0.8
6.871e+38
0.7
1.512e+39
1.5
150
1090
1092
1090
1092
151
1092
1129
1123
1092
152
1129
1129
1129
1129
1.135e+39
1.1
1.437e+39
1.4
2.572e+39
2.5
153
1129
1131
1129
1129
1.565e+40
15.4
3.025e+38
0.3
1.595e+40
15.7
154
1131
1131
1134
1131
155
1134
1134
1135
1134
1.263e+39
1.2
9.210e+38
0.9
2.184e+39
2.1
156
1135
1137
1137
1136
157
1137
1138
1141
1137
9.566e+38
0.9
1.388e+39
1.4
2.344e+39
2.3
158
1143
1154
1143
1154
159
1154
1156
1154
1156
160
1156
1158
1156
1180
5.952e+38
0.6
6.557e+38
0.6
1.251e+39
1.2
161
1235
1235
1245
1235
162
1245
1245
1254
1253
163
1254
1254
1255
1254
6.003e+39
5.9
5.970e+38
0.6
6.600e+39
6.5
164
1263
1263
1264
1263
165
1264
1264
1270
1264
1.754e+39
1.7
2.017e+39
2.0
3.770e+39
3.7
166
1270
1270
1273
1273
167
1273
1273
1274
1274
4.742e+39
4.7
1.584e+39
1.6
6.326e+39
6.2
168
1274
1274
1275
1275
3.297e+38
0.3
5.540e+38
0.5
8.837e+38
0.9
169
1295
1298
1295
1298
170
1298
1298
1298
1298
1.386e+38
0.1
5.470e+37
0.1
1.933e+38
0.2
171
1298
1305
1298
1304
2.462e+38
0.2
9.712e+37
0.1
3.433e+38
0.3
172
1308
1308
1308
1308
9.081e+38
0.9
9.685e+38
1.0
1.877e+39
1.8
173
1312
1312
1313
1312
174
1313
1336
1317
1324
175
1350
1350
1350
1350
9.195e+38
0.9
1.264e+39
1.2
2.184e+39
2.1
176
1354
1354
1354
1354
3.076e+39
3.0
2.918e+39
2.9
5.994e+39
5.9
177
1601
1601
1601
1601
2.329e+38
0.2
3.482e+38
0.3
5.811e+38
0.6
178
1601
1601
1601
1601
179
1607
1608
1607
1607
180
1608
1608
1608
1608
7.386e+38
0.7
1.763e+38
0.2
9.149e+38
0.9
181
1616
1616
1617
1616
182
1617
1617
1618
1617
4.666e+37
0.0
7.186e+37
0.1
1.185e+38
0.1
183
1630
1630
1630
1630
184
1630
1630
1630
1631
1.416e+39
1.4
8.677e+38
0.9
2.284e+39
2.2
185
2107
2107
2107
2107
3.888e+40
38.2
7.522e+39
7.4
4.640e+40
45.5
186
2108
2110
2108
2182
187
2262
2262
2279
2262
188
2281
2281
2281
2281
6.337e+39
6.2
9.466e+39
9.3
1.580e+40
15.5
189
2403
2403
2403
2403
4.634e+40
45.5
1.766e+40
17.3
6.400e+40
62.8
190
2405
2405
2405
2405
1.558e+38
0.2
1.682e+38
0.2
3.240e+38
0.3
191
2452
2452
2455
2452
192
2462
2466
2462
2476
193
2478
2485
2478
2485
194
2485
2518
2485
2522
1.232e+40
12.1
1.252e+40
12.3
2.484e+40
24.4
195
2522
2522
2522
2584
1.722e+38
0.2
2.792e+38
0.3
4.513e+38
0.4
196
2584
2584
2592
2622
197
2659
2659
2659
2659
2.528e+39
2.5
1.772e+39
1.7
4.299e+39
4.2
198
2668
2668
2747
2668
199
2747
2747
2775
2770
200
2785
2785
2785
2785
7.430e+39
7.3
1.004e+40
9.9
1.746e+40
17.1
201
2883
2883
2883
2883
6.200e+40
60.9
6.725e+39
6.6
6.873e+40
67.5
202
2887
2887
2887
2887
6.099e+39
6.0
9.149e+39
9.0
1.525e+40
15.0
203
2888
2891
2888
2893
204
2899
2899
2909
2899
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.