-    BLODITE     -    Na2Mg(SO4)24H2O

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 40525 

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/a1 
Lattice parameters (Å):  11.1260  8.2420  5.5390 
Angles (°):  90.0  100.84  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/a1 
Lattice parameters (Å):  10.7915  8.0223  5.3160 
Angles (°):  90  100.11  90 

Cell contents: 

Number of atoms:  50 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0000  0.0000  0.0000 
Na:  0.3631  0.0806  0.1146 
S:  0.1363  0.2933  0.3849 
O:  0.2724  0.2782  0.3664 
O:  0.0788  0.4276  0.2207 
O:  0.0719  0.1345  0.3187 
O:  0.1308  0.3304  0.6573 
O:  0.1652  0.0377  0.8808 
O:  0.0747  0.7861  0.1766 
H:  0.1589  0.1452  0.7844 
H:  0.8161  0.0538  0.2353 
H:  0.4924  0.2186  0.7667 
H:  0.8621  0.2019  0.6635 
Mg:  0.5000  0.5000  0.0000 
Na:  0.1369  0.5806  0.8854 
S:  0.3637  0.7933  0.6151 
O:  0.2276  0.7782  0.6336 
O:  0.4212  0.9276  0.7793 
O:  0.4281  0.6345  0.6813 
O:  0.3692  0.8304  0.3427 
O:  0.3348  0.5377  0.1192 
O:  0.4253  0.2861  0.8234 
H:  0.3411  0.6452  0.2156 
H:  0.6839  0.5538  0.7647 
H:  0.0076  0.7186  0.2333 
H:  0.6379  0.7019  0.3365 
Na:  0.6369  0.9194  0.8854 
S:  0.8637  0.7067  0.6151 
O:  0.7276  0.7218  0.6336 
O:  0.9212  0.5724  0.7793 
O:  0.9281  0.8655  0.6813 
O:  0.8692  0.6696  0.3427 
O:  0.8348  0.9623  0.1192 
O:  0.9253  0.2139  0.8234 
H:  0.8411  0.8548  0.2156 
H:  0.1839  0.9462  0.7647 
H:  0.5076  0.7814  0.2333 
H:  0.1379  0.7981  0.3365 
Na:  0.8631  0.4194  0.1146 
S:  0.6363  0.2067  0.3849 
O:  0.7724  0.2218  0.3664 
O:  0.5788  0.0724  0.2207 
O:  0.5719  0.3655  0.3187 
O:  0.6308  0.1696  0.6573 
O:  0.6652  0.4623  0.8808 
O:  0.5747  0.7139  0.1766 
H:  0.6589  0.3548  0.7844 
H:  0.3161  0.4462  0.2353 
H:  0.9924  0.2814  0.7667 
H:  0.3621  0.2981  0.6635 
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
Bu
71
74
71
71
5
Ag
85
85
85
85
8.740e+38
0.9
3.983e+38
0.4
1.272e+39
1.3
6
Bg
86
86
86
86
8.384e+37
0.1
9.980e+37
0.1
1.836e+38
0.2
7
Bg
89
89
89
89
5.922e+37
0.1
6.357e+37
0.1
1.228e+38
0.1
8
Ag
90
90
90
90
1.396e+39
1.4
1.304e+39
1.3
2.700e+39
2.7
9
Au
92
92
93
92
10
Au
102
102
103
102
11
Bu
108
109
108
108
12
Bg
114
114
114
114
2.165e+37
0.0
2.358e+37
0.0
4.523e+37
0.0
13
Ag
125
125
125
125
4.996e+38
0.5
3.148e+38
0.3
8.143e+38
0.8
14
Au
129
129
130
129
15
Ag
131
131
131
131
8.709e+38
0.9
6.647e+37
0.1
9.373e+38
0.9
16
Bu
131
136
131
135
17
Bg
139
139
139
139
18
Au
143
143
144
143
19
Bg
147
147
147
147
2.086e+38
0.2
2.318e+38
0.2
4.405e+38
0.4
20
Au
147
147
147
147
4.194e+37
0.0
4.660e+37
0.0
8.853e+37
0.1
21
Ag
153
153
153
153
1.862e+38
0.2
1.140e+38
0.1
3.002e+38
0.3
22
Ag
162
162
162
162
1.260e+39
1.2
6.295e+38
0.6
1.890e+39
1.9
23
Bu
164
168
164
164
24
Au
168
168
169
168
25
Bg
171
171
171
171
6.426e+37
0.1
1.077e+38
0.1
1.719e+38
0.2
26
Bu
172
172
172
175
27
Ag
175
175
175
176
1.167e+39
1.1
3.442e+38
0.3
1.511e+39
1.5
28
Bu
180
184
180
183
29
Bg
184
184
184
184
1.352e+38
0.1
1.471e+38
0.1
2.823e+38
0.3
30
Au
186
186
193
186
31
Ag
196
196
196
196
8.269e+38
0.8
4.618e+38
0.5
1.289e+39
1.3
32
Au
200
200
201
200
33
Bg
201
201
206
201
2.538e+37
0.0
2.715e+37
0.0
5.253e+37
0.1
34
Bu
206
208
207
206
35
Au
208
212
218
208
36
Ag
218
218
219
218
2.137e+39
2.1
1.582e+38
0.2
2.295e+39
2.3
37
Bu
219
219
219
228
38
Bg
228
228
228
230
1.233e+38
0.1
1.509e+38
0.1
2.742e+38
0.3
39
Au
233
233
233
233
5.420e+36
0.0
7.453e+36
0.0
1.287e+37
0.0
40
Bg
233
233
234
233
1.210e+37
0.0
1.664e+37
0.0
2.874e+37
0.0
41
Ag
236
236
236
236
1.118e+39
1.1
9.751e+38
1.0
2.093e+39
2.1
42
Bu
237
238
237
240
43
Au
240
240
240
253
44
Bu
256
257
256
258
45
Bg
258
258
258
266
2.061e+38
0.2
2.834e+38
0.3
4.896e+38
0.5
46
Au
266
266
267
267
47
Ag
267
267
270
268
7.583e+38
0.7
8.911e+38
0.9
1.649e+39
1.6
48
Bu
272
285
272
272
49
Au
290
290
290
290
50
Bu
296
299
296
296
51
Ag
299
299
299
299
5.045e+38
0.5
2.606e+38
0.3
7.651e+38
0.8
52
Bu
301
305
301
302
53
Ag
307
307
307
307
2.571e+39
2.5
6.173e+38
0.6
3.188e+39
3.1
54
Bg
307
307
307
307
1.914e+38
0.2
4.764e+37
0.0
2.390e+38
0.2
55
Au
311
311
311
311
56
Bg
313
313
313
313
1.917e+36
0.0
2.636e+36
0.0
4.553e+36
0.0
57
Au
332
332
338
332
58
Bg
338
338
340
338
7.992e+37
0.1
1.279e+38
0.1
2.078e+38
0.2
59
Bu
340
343
343
343
60
Ag
343
344
353
348
3.546e+38
0.3
2.585e+38
0.3
6.131e+38
0.6
61
Ag
381
381
381
381
1.161e+39
1.1
9.911e+38
1.0
2.152e+39
2.1
62
Bg
389
389
389
389
7.575e+37
0.1
1.221e+38
0.1
1.979e+38
0.2
63
Bu
431
432
431
432
64
Au
435
435
435
435
65
Au
443
443
443
443
66
Bg
443
443
444
443
2.031e+39
2.0
3.232e+39
3.2
5.263e+39
5.2
67
Ag
444
444
445
444
5.327e+39
5.2
5.645e+39
5.6
1.097e+40
10.8
68
Bu
459
459
459
459
69
Au
463
463
466
463
70
Bu
466
467
467
467
71
Bg
467
469
467
468
4.541e+39
4.5
7.659e+39
7.5
1.220e+40
12.0
72
Ag
476
476
476
476
2.778e+39
2.7
3.237e+39
3.2
6.015e+39
5.9
73
Bu
497
501
497
501
74
Au
508
508
511
508
75
Bu
569
570
569
576
76
Ag
576
576
576
585
4.276e+39
4.2
2.621e+39
2.6
6.897e+39
6.8
77
Bg
586
586
586
586
5.246e+38
0.5
6.305e+38
0.6
1.155e+39
1.1
78
Au
591
591
593
591
79
Bu
593
599
593
597
80
Bg
599
599
599
599
2.378e+39
2.3
1.961e+39
1.9
4.339e+39
4.3
81
Ag
599
599
599
599
1.570e+39
1.5
1.187e+39
1.2
2.757e+39
2.7
82
Au
603
603
603
603
83
Ag
607
607
607
607
1.591e+39
1.6
1.222e+39
1.2
2.812e+39
2.8
84
Au
614
614
614
614
85
Bg
614
614
616
614
2.367e+39
2.3
2.643e+39
2.6
5.011e+39
4.9
86
Bu
623
629
623
626
87
Bg
640
640
640
640
9.323e+38
0.9
1.282e+39
1.3
2.214e+39
2.2
88
Au
641
641
648
641
89
Ag
654
654
654
654
3.088e+39
3.0
2.909e+39
2.9
5.997e+39
5.9
90
Bu
656
656
656
657
91
Au
712
712
718
712
92
Ag
718
718
724
718
4.841e+39
4.8
2.335e+39
2.3
7.176e+39
7.1
93
Bg
736
736
736
736
1.054e+39
1.0
1.223e+39
1.2
2.277e+39
2.2
94
Bu
738
740
738
739
95
Ag
740
744
740
740
3.219e+39
3.2
2.104e+39
2.1
5.323e+39
5.2
96
Bg
759
759
759
759
1.553e+38
0.2
1.777e+38
0.2
3.330e+38
0.3
97
Bu
765
771
765
766
98
Au
771
795
773
771
99
Ag
804
804
804
804
5.340e+38
0.5
2.759e+38
0.3
8.099e+38
0.8
100
Bu
836
847
836
836
101
Bg
852
852
852
852
2.862e+37
0.0
3.935e+37
0.0
6.797e+37
0.1
102
Au
859
859
891
859
103
Bu
920
923
920
923
104
Bg
923
923
923
923
1.727e+38
0.2
2.483e+38
0.2
4.210e+38
0.4
105
Au
926
926
931
926
106
Ag
943
943
943
943
2.776e+39
2.7
4.741e+38
0.5
3.250e+39
3.2
107
Au
960
960
960
960
108
Bg
964
964
964
964
8.559e+37
0.1
1.336e+38
0.1
2.192e+38
0.2
109
Ag
965
965
965
965
9.607e+40
94.5
2.969e+38
0.3
9.637e+40
94.8
110
Bu
972
973
972
976
111
Ag
980
980
980
980
1.293e+40
12.7
5.333e+38
0.5
1.346e+40
13.2
112
Bu
993
994
993
994
113
Au
994
997
994
994
114
Bg
997
1005
997
997
2.746e+38
0.3
4.634e+38
0.5
7.380e+38
0.7
115
Ag
1036
1036
1036
1036
3.630e+39
3.6
2.028e+39
2.0
5.658e+39
5.6
116
Bu
1042
1059
1042
1051
117
Au
1059
1066
1059
1059
118
Bg
1066
1084
1066
1066
2.213e+38
0.2
3.273e+38
0.3
5.485e+38
0.5
119
Ag
1124
1124
1124
1124
7.409e+39
7.3
3.070e+39
3.0
1.048e+40
10.3
120
Bu
1126
1135
1126
1135
121
Au
1135
1169
1138
1156
122
Bg
1178
1178
1178
1178
8.547e+37
0.1
9.413e+37
0.1
1.796e+38
0.2
123
Au
1183
1183
1190
1183
124
Bu
1190
1190
1222
1209
125
Ag
1222
1222
1222
1222
4.729e+39
4.7
4.973e+39
4.9
9.702e+39
9.5
126
Bg
1222
1222
1236
1222
1.276e+39
1.3
3.663e+38
0.4
1.643e+39
1.6
127
Bu
1563
1564
1563
1563
128
Au
1564
1564
1565
1564
129
Ag
1567
1567
1567
1567
2.499e+38
0.2
6.876e+37
0.1
3.187e+38
0.3
130
Bg
1573
1573
1573
1573
2.611e+38
0.3
2.782e+38
0.3
5.393e+38
0.5
131
Ag
1628
1628
1628
1628
1.164e+39
1.1
3.695e+38
0.4
1.533e+39
1.5
132
Bg
1632
1632
1632
1632
2.256e+38
0.2
3.721e+38
0.4
5.977e+38
0.6
133
Au
1636
1636
1636
1636
134
Bu
1636
1637
1637
1649
135
Ag
3034
3034
3034
3034
1.654e+40
16.3
1.372e+40
13.5
3.026e+40
29.8
136
Au
3040
3040
3050
3040
137
Bg
3050
3050
3070
3050
1.459e+40
14.3
2.447e+40
24.1
3.905e+40
38.4
138
Bu
3070
3073
3076
3083
139
Ag
3097
3097
3097
3097
2.691e+40
26.5
8.095e+39
8.0
3.501e+40
34.4
140
Au
3098
3098
3106
3098
141
Bg
3106
3106
3110
3106
5.541e+39
5.5
5.930e+39
5.8
1.147e+40
11.3
142
Bu
3110
3111
3127
3122
143
Ag
3174
3174
3174
3174
3.626e+40
35.7
2.610e+40
25.7
6.236e+40
61.4
144
Bu
3175
3195
3175
3181
145
Au
3195
3219
3196
3195
146
Bg
3224
3224
3224
3224
1.265e+39
1.2
2.116e+39
2.1
3.381e+39
3.3
147
Bu
3247
3249
3247
3249
148
Ag
3249
3258
3249
3258
9.781e+40
96.2
3.839e+39
3.8
1.016e+41
100.0
149
Au
3258
3258
3258
3258
150
Bg
3258
3264
3270
3274
7.721e+39
7.6
1.300e+40
12.8
2.072e+40
20.4
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.