-    WEGSCHEIDERITE     -    Na5CO3(HCO3)3

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 AMCSD

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):  3.4762  10.0393  15.5969 
Angles (°):  107.770  95.589  95.028 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  3.2921  9.7992  15.2507 
Angles (°):  107.48  95.25  94.98 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.7835  0.6720  0.0463 
Na:  0.8081  0.1781  0.0954 
Na:  0.1809  0.7154  0.2762 
Na:  0.4086  0.2126  0.3025 
Na:  0.7699  0.7483  0.4767 
C:  0.4132  0.4748  0.1388 
C:  0.1368  0.4681  0.3770 
C:  0.2405  0.9335  0.1300 
C:  0.7562  0.9956  0.3804 
O:  0.2753  0.5543  0.0956 
O:  0.3686  0.3401  0.1099 
O:  0.6216  0.5414  0.2223 
O:  0.9326  0.3825  0.3024 
O:  0.1823  0.6022  0.3948 
O:  0.3078  0.4079  0.4342 
O:  0.3197  0.8487  0.0561 
O:  0.2989  0.0687  0.1528 
O:  0.0735  0.8739  0.1885 
O:  0.8804  0.0614  0.3254 
O:  0.7422  0.8619  0.3633 
O:  0.6426  0.0751  0.4574 
H:  0.7417  0.4670  0.2537 
H:  0.5000  0.5000  0.5000 
H:  0.9875  0.9547  0.2446 
H:  0.5000  0.0000  0.5000 
Na:  0.2165  0.3280  0.9537 
Na:  0.1919  0.8219  0.9046 
Na:  0.8191  0.2846  0.7238 
Na:  0.5914  0.7874  0.6975 
Na:  0.2301  0.2517  0.5233 
C:  0.5868  0.5252  0.8612 
C:  0.8632  0.5319  0.6230 
C:  0.7595  0.0665  0.8700 
C:  0.2438  0.0044  0.6196 
O:  0.7247  0.4457  0.9044 
O:  0.6314  0.6599  0.8901 
O:  0.3784  0.4586  0.7777 
O:  0.0674  0.6175  0.6976 
O:  0.8177  0.3978  0.6052 
O:  0.6922  0.5921  0.5658 
O:  0.6803  0.1513  0.9439 
O:  0.7011  0.9313  0.8472 
O:  0.9265  0.1261  0.8115 
O:  0.1196  0.9386  0.6746 
O:  0.2578  0.1381  0.6367 
O:  0.3574  0.9249  0.5426 
H:  0.2583  0.5330  0.7463 
H:  0.0125  0.0453  0.7554 
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
55
55
55
56
5
Ag
57
57
57
57
5.431e+38
1.5
7.469e+38
2.1
1.290e+39
3.6
6
Ag
65
65
65
65
7
Au
65
65
65
66
7.574e+38
2.1
1.036e+39
2.9
1.794e+39
5.1
8
Ag
73
73
73
73
4.387e+39
12.4
5.421e+39
15.3
9.808e+39
27.7
9
Au
77
77
78
78
10
Au
84
84
84
84
11
Ag
86
86
86
86
3.770e+38
1.1
4.753e+38
1.3
8.523e+38
2.4
12
Ag
101
101
101
101
6.818e+38
1.9
5.233e+38
1.5
1.205e+39
3.4
13
Ag
102
102
102
102
3.754e+38
1.1
5.310e+38
1.5
9.065e+38
2.6
14
Au
105
105
105
106
15
Ag
113
113
113
113
8.909e+38
2.5
1.141e+39
3.2
2.032e+39
5.7
16
Au
114
115
114
114
17
Au
116
117
116
119
18
Ag
119
119
119
120
3.309e+39
9.4
4.010e+39
11.3
7.319e+39
20.7
19
Ag
124
124
124
124
2.935e+38
0.8
2.499e+38
0.7
5.434e+38
1.5
20
Au
127
127
127
127
21
Ag
129
129
129
129
6.787e+38
1.9
1.087e+39
3.1
1.765e+39
5.0
22
Au
130
130
130
131
23
Au
137
137
137
138
24
Ag
138
138
138
140
6.545e+38
1.9
8.142e+38
2.3
1.469e+39
4.2
25
Au
144
144
144
144
26
Ag
144
145
144
144
7.815e+38
2.2
2.497e+38
0.7
1.031e+39
2.9
27
Au
146
146
146
155
28
Ag
164
164
164
164
3.348e+38
0.9
4.243e+38
1.2
7.591e+38
2.1
29
Au
164
167
165
164
30
Ag
168
168
168
168
9.386e+38
2.7
1.132e+39
3.2
2.070e+39
5.9
31
Au
171
172
171
173
32
Au
174
174
174
175
33
Au
179
179
180
180
34
Ag
180
180
180
180
1.978e+39
5.6
1.931e+39
5.5
3.909e+39
11.1
35
Au
183
183
184
183
36
Ag
184
184
184
184
8.987e+38
2.5
8.039e+38
2.3
1.703e+39
4.8
37
Ag
190
190
190
190
1.009e+39
2.9
8.079e+38
2.3
1.816e+39
5.1
38
Au
190
192
190
191
39
Ag
192
193
192
192
4.382e+38
1.2
3.965e+38
1.1
8.347e+38
2.4
40
Au
193
194
194
194
41
Ag
197
197
197
197
9.212e+38
2.6
1.178e+39
3.3
2.099e+39
5.9
42
Au
199
200
199
199
43
Ag
200
204
200
200
9.149e+38
2.6
6.969e+38
2.0
1.612e+39
4.6
44
Au
206
207
207
207
45
Ag
208
208
208
208
3.726e+38
1.1
4.368e+38
1.2
8.094e+38
2.3
46
Au
210
214
211
212
47
Ag
216
216
216
216
48
Au
216
217
217
216
1.204e+39
3.4
1.083e+39
3.1
2.287e+39
6.5
49
Ag
219
219
219
219
50
Au
219
226
220
219
7.637e+38
2.2
7.099e+38
2.0
1.474e+39
4.2
51
Ag
227
227
227
227
1.142e+39
3.2
1.256e+39
3.6
2.398e+39
6.8
52
Au
227
228
228
231
53
Ag
232
232
232
232
2.609e+38
0.7
3.330e+38
0.9
5.939e+38
1.7
54
Au
235
236
237
237
55
Ag
237
237
237
238
1.366e+39
3.9
1.065e+39
3.0
2.430e+39
6.9
56
Ag
241
241
241
241
2.229e+38
0.6
2.482e+38
0.7
4.711e+38
1.3
57
Au
242
244
243
242
58
Ag
245
245
245
245
59
Au
245
246
245
245
8.598e+38
2.4
1.063e+39
3.0
1.922e+39
5.4
60
Au
250
251
250
251
61
Ag
251
251
251
254
2.603e+39
7.4
2.003e+39
5.7
4.606e+39
13.0
62
Au
256
257
256
257
63
Ag
257
257
257
260
8.459e+38
2.4
1.162e+39
3.3
2.007e+39
5.7
64
Ag
263
263
263
263
1.216e+38
0.3
1.873e+38
0.5
3.088e+38
0.9
65
Au
264
267
265
267
66
Ag
267
272
267
271
7.090e+38
2.0
9.297e+38
2.6
1.639e+39
4.6
67
Au
273
274
274
274
68
Ag
274
279
278
280
3.132e+38
0.9
2.354e+38
0.7
5.486e+38
1.6
69
Au
282
283
283
283
70
Ag
283
285
286
284
4.586e+38
1.3
3.611e+38
1.0
8.197e+38
2.3
71
Ag
286
286
289
286
2.828e+38
0.8
2.533e+38
0.7
5.361e+38
1.5
72
Au
289
290
302
299
73
Ag
302
302
314
302
1.981e+38
0.6
2.018e+38
0.6
3.999e+38
1.1
74
Ag
314
314
324
314
2.428e+39
6.9
3.875e+38
1.1
2.815e+39
8.0
75
Au
326
333
336
326
76
Au
337
337
346
346
77
Ag
449
449
449
449
1.338e+39
3.8
1.609e+39
4.6
2.947e+39
8.3
78
Ag
461
461
461
461
1.349e+39
3.8
5.945e+38
1.7
1.944e+39
5.5
79
Au
601
641
602
601
80
Au
646
647
648
654
81
Ag
660
660
660
660
9.115e+38
2.6
6.097e+38
1.7
1.521e+39
4.3
82
Au
662
662
662
662
83
Ag
663
663
663
663
4.623e+38
1.3
4.866e+38
1.4
9.489e+38
2.7
84
Au
664
665
665
665
85
Au
665
669
666
667
86
Au
670
683
672
683
87
Ag
683
684
683
686
5.488e+38
1.6
5.063e+38
1.4
1.055e+39
3.0
88
Au
687
688
687
688
89
Ag
688
694
688
688
4.126e+38
1.2
3.850e+38
1.1
7.976e+38
2.3
90
Au
696
699
697
708
91
Ag
708
708
708
713
9.725e+38
2.8
1.375e+39
3.9
2.348e+39
6.6
92
Ag
713
713
713
723
5.878e+38
1.7
3.691e+38
1.0
9.570e+38
2.7
93
Ag
803
803
803
803
1.471e+39
4.2
2.968e+38
0.8
1.767e+39
5.0
94
Ag
815
815
815
815
2.294e+39
6.5
2.893e+38
0.8
2.583e+39
7.3
95
Au
818
818
819
819
96
Au
820
820
820
821
97
Ag
821
821
821
821
1.060e+38
0.3
1.388e+38
0.4
2.448e+38
0.7
98
Ag
821
821
821
821
2.522e+38
0.7
1.106e+38
0.3
3.628e+38
1.0
99
Au
822
825
822
822
100
Au
826
827
826
826
101
Ag
827
827
827
827
1.791e+38
0.5
1.455e+38
0.4
3.246e+38
0.9
102
Ag
830
830
830
830
2.706e+38
0.8
8.184e+37
0.2
3.525e+38
1.0
103
Au
848
937
850
848
104
Au
1007
1009
1018
1045
105
Ag
1046
1046
1046
1046
106
Au
1046
1046
1046
1055
1.037e+40
29.3
9.538e+38
2.7
1.132e+40
32.0
107
Ag
1057
1057
1057
1057
1.329e+40
37.6
6.887e+38
1.9
1.398e+40
39.5
108
Au
1058
1058
1060
1065
109
Au
1065
1066
1065
1065
110
Au
1067
1067
1067
1080
111
Ag
1080
1080
1080
1084
1.541e+40
43.6
7.605e+38
2.2
1.618e+40
45.8
112
Ag
1084
1084
1084
1122
1.972e+40
55.8
3.736e+38
1.1
2.009e+40
56.8
113
Ag
1122
1122
1122
1123
1.191e+38
0.3
1.124e+38
0.3
2.315e+38
0.7
114
Au
1124
1128
1124
1141
115
Ag
1141
1141
1141
1141
116
Au
1141
1157
1141
1172
3.048e+38
0.9
3.388e+38
1.0
6.436e+38
1.8
117
Au
1245
1247
1245
1246
118
Au
1263
1263
1265
1323
119
Ag
1370
1370
1370
1370
2.775e+39
7.9
4.045e+39
11.4
6.820e+39
19.3
120
Au
1375
1395
1379
1377
121
Au
1402
1405
1406
1423
122
Ag
1423
1423
1423
1431
5.399e+39
15.3
8.288e+38
2.3
6.227e+39
17.6
123
Ag
1450
1450
1450
1450
2.549e+39
7.2
3.631e+38
1.0
2.912e+39
8.2
124
Au
1463
1463
1465
1466
125
Ag
1469
1469
1469
1469
3.624e+39
10.3
1.559e+38
0.4
3.780e+39
10.7
126
Au
1469
1472
1476
1470
127
Au
1480
1482
1483
1485
128
Ag
1485
1485
1485
1486
2.108e+39
6.0
1.136e+39
3.2
3.244e+39
9.2
129
Au
1486
1486
1486
1492
130
Ag
1492
1492
1492
1510
6.385e+38
1.8
3.996e+38
1.1
1.038e+39
2.9
131
Ag
1556
1556
1556
1556
7.164e+38
2.0
1.065e+39
3.0
1.781e+39
5.0
132
Au
1583
1584
1588
1584
133
Ag
1606
1606
1606
1606
1.182e+39
3.3
9.158e+38
2.6
2.098e+39
5.9
134
Au
1627
1627
1627
1635
135
Au
1658
1660
1664
1660
136
Au
1685
1685
1685
1685
137
Ag
1685
1686
1698
1689
3.389e+38
1.0
3.757e+38
1.1
7.146e+38
2.0
138
Ag
1698
1698
1718
1698
1.941e+38
0.5
1.437e+38
0.4
3.377e+38
1.0
139
Au
1725
1725
1732
1735
140
Au
1753
1753
1762
1765
141
Au
2192
2204
2204
2199
142
Ag
2204
2208
2231
2204
1.611e+40
45.6
1.925e+40
54.4
3.535e+40
100.0
143
Au
2336
2345
2339
2382
144
Ag
2382
2382
2382
2390
2.774e+40
78.5
6.272e+39
17.7
3.401e+40
96.2
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.