-    WENDWILSONITE     -    Ca2Mg(AsO4)22H2O

Theoretical atomic positions and lattice parameters at experimental volum from 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:  14  P2_1/c 
Lattice parameters (Å):  5.8060  12.9230  5.6280 
Angles (°):  90  107.49  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.8123  12.9265  5.6318 
Angles (°):  90  107.85  90 

Cell contents: 

Number of atoms:  38 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.5680  0.1202  0.2361 
Mg:  0.0000  0.0000  0.0000 
As:  0.2199  0.1209  0.5703 
O:  0.9498  0.1795  0.4978 
O:  0.2769  0.0530  0.8435 
O:  0.2361  0.0366  0.3422 
O:  0.4559  0.2024  0.5864 
O:  0.8174  0.1363  0.9648 
H:  0.9034  0.2069  0.0002 
H:  0.6927  0.1503  0.7988 
Ca:  0.4320  0.6202  0.2639 
Mg:  0.0000  0.5000  0.5000 
As:  0.7801  0.6209  0.9297 
O:  0.0502  0.6795  0.0022 
O:  0.7231  0.5530  0.6565 
O:  0.7639  0.5366  0.1578 
O:  0.5441  0.7024  0.9136 
O:  0.1826  0.6363  0.5352 
H:  0.0966  0.7069  0.4998 
H:  0.3073  0.6503  0.7012 
Ca:  0.4320  0.8798  0.7639 
As:  0.7801  0.8791  0.4297 
O:  0.0502  0.8205  0.5022 
O:  0.7231  0.9470  0.1565 
O:  0.7639  0.9634  0.6578 
O:  0.5441  0.7976  0.4136 
O:  0.1826  0.8637  0.0352 
H:  0.0966  0.7931  0.9998 
H:  0.3073  0.8497  0.2012 
Ca:  0.5680  0.3798  0.7361 
As:  0.2199  0.3791  0.0703 
O:  0.9498  0.3205  0.9978 
O:  0.2769  0.4470  0.3435 
O:  0.2361  0.4634  0.8422 
O:  0.4559  0.2976  0.0864 
O:  0.8174  0.3637  0.4648 
H:  0.9034  0.2931  0.5002 
H:  0.6927  0.3497  0.2988 
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
61
61
61
61
5
Au
66
66
67
66
6
Ag
69
69
69
69
2.710e+39
1.8
8.347e+38
0.6
3.545e+39
2.4
7
Bg
84
84
84
84
3.008e+38
0.2
4.757e+38
0.3
7.764e+38
0.5
8
Ag
93
93
93
93
3.934e+38
0.3
1.065e+38
0.1
4.999e+38
0.3
9
Bg
110
110
110
110
6.729e+38
0.5
9.732e+38
0.7
1.646e+39
1.1
10
Bu
117
119
117
119
11
Ag
122
122
122
122
2.316e+38
0.2
1.980e+38
0.1
4.296e+38
0.3
12
Au
126
126
132
126
13
Bg
139
139
139
139
2.571e+38
0.2
4.195e+38
0.3
6.767e+38
0.5
14
Bu
143
143
143
143
15
Ag
155
155
155
155
2.702e+39
1.8
1.030e+39
0.7
3.732e+39
2.5
16
Bu
170
171
170
171
17
Au
178
178
178
178
18
Bg
179
179
179
179
3.041e+37
0.0
3.778e+37
0.0
6.819e+37
0.0
19
Bu
185
186
185
188
20
Ag
193
193
193
193
4.131e+39
2.8
2.502e+39
1.7
6.632e+39
4.5
21
Au
194
194
196
194
22
Bg
196
196
199
196
1.138e+38
0.1
1.479e+38
0.1
2.617e+38
0.2
23
Ag
199
199
202
199
8.053e+39
5.5
1.484e+39
1.0
9.537e+39
6.5
24
Bu
205
206
205
206
25
Au
206
206
206
206
26
Bg
211
211
211
211
9.971e+38
0.7
1.060e+39
0.7
2.057e+39
1.4
27
Ag
216
216
216
216
1.291e+39
0.9
1.732e+39
1.2
3.023e+39
2.1
28
Bg
221
221
221
221
1.779e+39
1.2
2.135e+39
1.5
3.914e+39
2.7
29
Bu
222
226
222
222
30
Bg
226
227
226
226
7.496e+37
0.1
1.265e+38
0.1
2.015e+38
0.1
31
Au
227
227
229
227
32
Bu
229
235
232
230
33
Au
235
237
237
235
34
Ag
239
239
239
239
2.702e+38
0.2
2.189e+38
0.1
4.891e+38
0.3
35
Bu
245
249
245
248
36
Au
250
250
252
250
37
Bg
252
252
252
252
1.020e+39
0.7
1.523e+39
1.0
2.543e+39
1.7
38
Ag
252
252
258
252
1.307e+39
0.9
1.064e+39
0.7
2.372e+39
1.6
39
Bu
258
260
260
263
40
Au
263
263
272
280
41
Bg
284
284
284
284
3.176e+38
0.2
3.974e+38
0.3
7.149e+38
0.5
42
Au
289
289
292
289
43
Ag
292
292
295
292
9.635e+38
0.7
8.949e+38
0.6
1.858e+39
1.3
44
Bu
302
310
302
310
45
Ag
310
311
310
310
4.111e+39
2.8
3.365e+39
2.3
7.476e+39
5.1
46
Bg
311
311
311
311
9.294e+38
0.6
1.051e+39
0.7
1.980e+39
1.4
47
Bu
322
322
322
326
48
Au
329
329
329
329
49
Bg
332
332
332
332
4.685e+38
0.3
6.638e+38
0.5
1.132e+39
0.8
50
Ag
336
336
336
336
2.211e+40
15.1
1.616e+40
11.0
3.827e+40
26.1
51
Bu
341
342
341
342
52
Au
342
346
347
351
53
Ag
356
356
356
356
5.494e+39
3.7
6.090e+39
4.2
1.158e+40
7.9
54
Bg
356
356
356
356
4.322e+39
2.9
4.288e+39
2.9
8.610e+39
5.9
55
Bu
358
364
358
364
56
Ag
364
364
364
364
2.391e+39
1.6
2.502e+39
1.7
4.894e+39
3.3
57
Au
364
372
366
371
1.124e+39
0.8
1.176e+39
0.8
2.300e+39
1.6
58
Bu
372
375
372
377
59
Au
377
377
378
388
60
Au
390
390
393
390
61
Bg
393
393
395
393
3.334e+39
2.3
5.627e+39
3.8
8.961e+39
6.1
62
Bu
395
400
398
400
63
Au
400
402
421
421
64
Bg
421
421
428
426
4.822e+39
3.3
7.881e+39
5.4
1.270e+40
8.7
65
Ag
428
428
433
428
5.166e+39
3.5
3.775e+39
2.6
8.941e+39
6.1
66
Bu
433
438
437
433
67
Ag
439
439
439
439
8.508e+39
5.8
5.415e+39
3.7
1.392e+40
9.5
68
Au
442
442
444
442
69
Bu
444
459
459
444
70
Bg
459
474
460
459
1.542e+39
1.1
1.723e+39
1.2
3.265e+39
2.2
71
Ag
474
486
474
474
1.213e+39
0.8
2.755e+38
0.2
1.488e+39
1.0
72
Bg
490
490
490
490
4.824e+39
3.3
5.570e+39
3.8
1.039e+40
7.1
73
Bu
517
518
517
517
74
Au
532
532
533
532
75
Ag
740
740
740
740
1.633e+40
11.1
4.163e+39
2.8
2.050e+40
14.0
76
Bu
753
759
753
753
77
Au
759
759
759
759
1.554e+38
0.1
2.618e+38
0.2
4.172e+38
0.3
78
Bg
759
761
759
759
1.110e+40
7.6
1.870e+40
12.8
2.981e+40
20.3
79
Bu
762
766
762
766
80
Au
766
769
769
769
81
Ag
769
778
778
778
7.616e+39
5.2
3.693e+39
2.5
1.131e+40
7.7
82
Bg
778
780
781
790
4.921e+39
3.4
5.251e+39
3.6
1.017e+40
6.9
83
Bg
798
798
798
798
4.480e+38
0.3
5.369e+38
0.4
9.849e+38
0.7
84
Au
799
799
799
799
9.524e+40
65.0
1.183e+39
0.8
9.643e+40
65.8
85
Ag
799
799
806
799
1.448e+41
98.8
1.799e+39
1.2
1.466e+41
100.0
86
Bu
806
811
811
811
87
Au
811
813
813
813
88
Ag
813
819
819
818
5.643e+39
3.8
3.133e+39
2.1
8.775e+39
6.0
89
Bg
819
819
820
819
6.764e+39
4.6
7.189e+39
4.9
1.395e+40
9.5
90
Bu
820
840
824
840
91
Bg
840
840
840
842
3.807e+39
2.6
4.730e+39
3.2
8.537e+39
5.8
92
Au
842
842
843
843
93
Ag
843
843
845
845
7.065e+40
48.2
1.128e+40
7.7
8.193e+40
55.9
94
Bu
851
860
851
856
95
Au
860
874
880
860
96
Bg
880
880
885
880
2.364e+39
1.6
3.129e+39
2.1
5.493e+39
3.7
97
Ag
888
888
888
888
1.659e+40
11.3
4.203e+39
2.9
2.079e+40
14.2
98
Bu
899
903
899
904
99
Ag
1023
1023
1023
1023
3.004e+38
0.2
1.046e+38
0.1
4.050e+38
0.3
100
Bu
1023
1044
1023
1027
101
Au
1059
1059
1061
1059
102
Bg
1061
1061
1063
1061
6.238e+38
0.4
1.052e+39
0.7
1.676e+39
1.1
103
Ag
1628
1628
1628
1628
1.731e+39
1.2
7.331e+38
0.5
2.464e+39
1.7
104
Bu
1630
1630
1630
1632
105
Au
1637
1637
1654
1637
106
Bg
1654
1654
1655
1654
2.428e+39
1.7
2.608e+39
1.8
5.036e+39
3.4
107
Ag
2583
2583
2583
2583
7.932e+40
54.1
2.659e+40
18.1
1.059e+41
72.2
108
Bu
2586
2618
2586
2593
109
Au
2619
2619
2701
2619
110
Bg
2701
2701
2704
2701
2.888e+40
19.7
3.392e+40
23.1
6.281e+40
42.8
111
Ag
2986
2986
2986
2986
1.042e+41
71.1
2.873e+40
19.6
1.329e+41
90.7
112
Bu
2989
2990
2989
2990
113
Au
2990
2993
2993
2993
114
Bg
2993
3006
2996
3019
9.390e+38
0.6
1.130e+39
0.8
2.069e+39
1.4
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.