-    TYCHITE     -    Mg2Na6(CO3)4SO4

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 27792 

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:  227  Fd-3m 
Lattice parameters (Å):  13.9300  13.9300  13.9300 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  227  Fd-3m 
Lattice parameters (Å):  9.7247  9.7247  9.7247 
Angles (°):  60.0  60.0  60.0 

Cell contents: 

Number of atoms:  58 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.0000  0.0000  0.0000 
O:  0.0623  0.0623  0.0623 
Mg:  0.6250  0.6250  0.6250 
C:  0.4055  0.4055  0.4055 
Na:  0.7744  0.2256  0.2256 
O:  0.4803  0.4803  0.2542 
Na:  0.2256  0.7744  0.2256 
O:  0.2542  0.4803  0.4803 
O:  0.0623  0.0623  0.8132 
Mg:  0.6250  0.6250  0.1250 
C:  0.4055  0.4055  0.7835 
Na:  0.2256  0.7744  0.7744 
O:  0.4803  0.4803  0.7851 
O:  0.0623  0.8132  0.0623 
Mg:  0.6250  0.1250  0.6250 
C:  0.4055  0.7835  0.4055 
O:  0.2542  0.7851  0.4803 
S:  0.2500  0.2500  0.2500 
O:  0.1877  0.1877  0.4368 
C:  0.8445  0.8445  0.4665 
Na:  0.4756  0.0244  0.4756 
O:  0.7697  0.7697  0.4649 
O:  0.1877  0.1877  0.1877 
C:  0.8445  0.8445  0.8445 
Na:  0.4756  0.0244  0.0244 
O:  0.7697  0.7697  0.9958 
Na:  0.2256  0.2256  0.7744 
O:  0.4803  0.2542  0.4803 
O:  0.8132  0.0623  0.0623 
Mg:  0.1250  0.6250  0.6250 
C:  0.7835  0.4055  0.4055 
Na:  0.7744  0.2256  0.7744 
O:  0.7851  0.4803  0.4803 
O:  0.4803  0.2542  0.7851 
O:  0.4368  0.1877  0.1877 
C:  0.4665  0.8445  0.8445 
Na:  0.4756  0.4756  0.0244 
O:  0.4649  0.7697  0.7697 
Na:  0.0244  0.4756  0.0244 
O:  0.9958  0.7697  0.7697 
O:  0.7851  0.2542  0.4803 
Na:  0.0244  0.4756  0.4756 
O:  0.4803  0.7851  0.2542 
O:  0.4649  0.9958  0.7697 
O:  0.1877  0.4368  0.1877 
C:  0.8445  0.4665  0.8445 
O:  0.9958  0.4649  0.7697 
O:  0.9958  0.7697  0.4649 
Na:  0.7744  0.7744  0.2256 
O:  0.4803  0.7851  0.4803 
O:  0.7851  0.4803  0.2542 
O:  0.7697  0.4649  0.7697 
Na:  0.0244  0.0244  0.4756 
O:  0.7697  0.9958  0.7697 
O:  0.2542  0.4803  0.7851 
O:  0.7697  0.4649  0.9958 
O:  0.7697  0.9958  0.4649 
O:  0.4649  0.7697  0.9958 
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
-175
-175
-175
-175
2
-141
-141
-141
-141
3
-141
-141
-141
-141
4
-141
-141
-141
-141
5
-124
-124
-124
-124
6
-124
-124
-124
-124
7
-124
-124
-124
-124
8
-107
-107
-107
-107
9
0
0
0
0
10
0
0
0
0
11
0
0
0
0
12
42
42
42
42
13
42
42
42
42
14
42
42
42
42
15
48
48
48
48
16
48
48
48
48
17
48
54
54
54
18
62
62
62
62
19
62
62
62
62
20
62
62
62
62
21
74
74
74
74
22
74
74
74
74
23
74
74
74
74
24
76
76
76
76
25
76
76
76
76
26
76
76
76
76
27
86
86
86
86
28
86
86
86
86
29
86
86
86
86
30
89
89
89
89
31
89
89
89
89
32
89
92
92
92
33
92
92
92
92
1.001e+40
22.4
1.113e+40
24.9
2.114e+40
47.2
34
92
95
95
95
1.001e+40
22.4
1.136e+40
25.4
2.137e+40
47.7
35
95
95
95
95
36
95
104
104
104
37
114
114
114
114
2.295e+36
0.0
3.156e+36
0.0
5.451e+36
0.0
38
114
114
114
114
2.295e+36
0.0
3.156e+36
0.0
5.451e+36
0.0
39
123
123
123
123
40
123
123
123
123
41
123
125
125
125
42
125
125
125
125
9.871e+37
0.2
1.180e+38
0.3
2.167e+38
0.5
43
125
125
125
125
9.871e+37
0.2
8.948e+37
0.2
1.882e+38
0.4
44
125
129
129
129
9.871e+37
0.2
1.259e+38
0.3
2.246e+38
0.5
45
129
129
129
129
1.290e+38
0.3
1.139e+38
0.3
2.429e+38
0.5
46
129
129
129
129
1.290e+38
0.3
1.629e+38
0.4
2.919e+38
0.7
47
129
148
148
148
1.291e+38
0.3
1.591e+38
0.4
2.882e+38
0.6
48
148
148
148
148
49
148
148
148
148
50
148
149
149
149
51
155
155
155
155
52
155
155
155
155
53
155
157
157
157
54
157
159
159
159
55
166
166
166
166
1.917e+37
0.0
0.000e+0
0.0
1.917e+37
0.0
56
183
183
183
183
57
183
183
183
183
58
183
183
183
183
59
191
191
191
191
60
191
191
191
191
61
191
191
191
191
2.911e+37
0.1
4.039e+37
0.1
6.950e+37
0.2
62
191
191
191
191
2.967e+37
0.1
3.137e+37
0.1
6.104e+37
0.1
63
191
191
191
191
2.920e+37
0.1
2.606e+37
0.1
5.526e+37
0.1
64
204
204
204
204
65
204
204
204
204
66
204
204
204
204
67
220
220
220
220
68
220
220
220
220
69
220
220
220
220
70
227
227
227
227
71
227
227
227
227
72
227
229
229
229
73
245
245
245
245
1.320e+39
2.9
1.588e+39
3.5
2.908e+39
6.5
74
245
245
245
245
1.320e+39
2.9
1.689e+39
3.8
3.009e+39
6.7
75
245
245
245
245
1.319e+39
2.9
1.178e+39
2.6
2.498e+39
5.6
76
262
262
262
262
77
262
262
262
262
78
262
262
262
262
79
264
264
264
264
80
264
264
264
264
81
264
264
264
264
82
264
264
264
264
83
264
264
264
264
84
266
266
266
266
3.822e+39
8.5
3.667e+39
8.2
7.489e+39
16.7
85
266
266
266
266
3.822e+39
8.5
4.921e+39
11.0
8.743e+39
19.5
86
266
266
266
266
87
277
277
277
277
1.604e+37
0.0
1.430e+37
0.0
3.034e+37
0.1
88
277
277
277
277
1.606e+37
0.0
2.038e+37
0.0
3.644e+37
0.1
89
277
277
277
277
1.605e+37
0.0
1.956e+37
0.0
3.561e+37
0.1
90
284
284
284
284
91
284
284
284
284
92
284
289
289
289
93
289
316
316
316
1.833e+39
4.1
4.018e+27
0.0
1.833e+39
4.1
94
332
332
332
332
1.875e+38
0.4
2.444e+38
0.5
4.318e+38
1.0
95
332
332
332
332
1.875e+38
0.4
2.247e+38
0.5
4.123e+38
0.9
96
332
332
332
332
1.875e+38
0.4
1.642e+38
0.4
3.518e+38
0.8
97
372
372
372
372
98
372
372
372
372
99
372
387
387
387
100
392
392
392
392
101
401
401
401
401
102
401
401
401
401
103
402
402
402
402
104
402
402
402
402
105
402
402
402
402
106
433
433
433
433
8.246e+38
1.8
7.898e+38
1.8
1.614e+39
3.6
107
433
433
433
433
8.246e+38
1.8
1.063e+39
2.4
1.888e+39
4.2
108
435
435
435
435
109
435
435
435
435
110
436
436
436
436
111
436
436
436
436
112
436
466
466
466
113
599
599
599
599
114
599
599
599
599
115
599
599
599
599
116
599
599
599
599
1.189e+39
2.7
1.594e+39
3.6
2.783e+39
6.2
117
599
599
599
599
1.189e+39
2.7
1.127e+39
2.5
2.316e+39
5.2
118
599
602
602
602
1.189e+39
2.7
1.297e+39
2.9
2.487e+39
5.6
119
686
686
686
686
120
686
686
686
686
121
686
686
686
686
122
699
699
699
699
4.746e+38
1.1
5.799e+38
1.3
1.054e+39
2.4
123
699
699
699
699
4.746e+38
1.1
4.864e+38
1.1
9.610e+38
2.1
124
702
702
702
702
125
702
702
702
702
126
702
702
702
702
127
705
705
705
705
128
705
705
705
705
129
705
705
705
705
130
705
705
705
705
4.969e+38
1.1
6.186e+38
1.4
1.115e+39
2.5
131
705
705
705
705
4.969e+38
1.1
5.704e+38
1.3
1.067e+39
2.4
132
705
705
705
705
4.969e+38
1.1
4.894e+38
1.1
9.863e+38
2.2
133
707
707
707
707
134
707
707
707
707
135
866
866
866
866
9.776e+37
0.2
1.564e+38
0.3
2.542e+38
0.6
136
866
866
866
866
9.776e+37
0.2
8.115e+37
0.2
1.789e+38
0.4
137
866
866
866
866
9.776e+37
0.2
9.264e+37
0.2
1.904e+38
0.4
138
867
867
867
867
139
867
867
867
867
140
867
871
871
871
141
879
879
879
879
142
882
882
882
882
1.767e+37
0.0
0.000e+0
0.0
1.767e+37
0.0
143
940
940
940
940
144
941
941
941
941
4.475e+40
100.0
0.000e+0
0.0
4.475e+40
100.0
145
1082
1082
1082
1082
146
1082
1082
1082
1082
147
1082
1097
1097
1097
148
1115
1115
1115
1115
3.005e+39
6.7
2.889e+39
6.5
5.894e+39
13.2
149
1115
1115
1115
1115
3.005e+39
6.7
4.258e+39
9.5
7.263e+39
16.2
150
1115
1115
1115
1115
3.005e+39
6.7
3.004e+39
6.7
6.010e+39
13.4
151
1148
1148
1148
1148
152
1149
1149
1149
1149
5.602e+38
1.3
5.370e+38
1.2
1.097e+39
2.5
153
1149
1149
1149
1149
5.602e+38
1.3
4.714e+38
1.1
1.032e+39
2.3
154
1149
1149
1149
1149
5.602e+38
1.3
8.839e+38
2.0
1.444e+39
3.2
155
1160
1160
1160
1160
156
1160
1160
1160
1160
157
1160
1160
1160
1160
158
1166
1166
1166
1166
4.232e+40
94.6
0.000e+0
0.0
4.232e+40
94.6
159
1466
1466
1466
1466
160
1466
1466
1466
1466
161
1466
1466
1466
1466
162
1479
1479
1479
1479
1.461e+36
0.0
1.214e+36
0.0
2.674e+36
0.0
163
1479
1479
1479
1479
1.461e+36
0.0
2.068e+36
0.0
3.529e+36
0.0
164
1501
1501
1501
1501
165
1501
1501
1501
1501
166
1501
1513
1513
1513
167
1513
1513
1513
1513
168
1513
1513
1513
1513
169
1513
1529
1529
1529
170
1529
1529
1529
1529
171
1529
1575
1575
1575
172
1616
1616
1616
1616
1.381e+39
3.1
1.204e+39
2.7
2.585e+39
5.8
173
1616
1616
1616
1616
1.381e+39
3.1
1.943e+39
4.3
3.324e+39
7.4
174
1616
1616
1616
1616
1.381e+39
3.1
1.519e+39
3.4
2.900e+39
6.5
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.