-    VUAGNATITE     -    CaAlSiO4(OH)

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:  19  P2_12_12_1 
Lattice parameters (Å):  7.0550  8.5420  5.6830 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  19  P2_12_12_1 
Lattice parameters (Å):  7.0561  8.5340  5.6875 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  36 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.3656  0.6660  0.0296 
Al:  0.2652  0.9936  0.7391 
Si:  0.6239  0.8103  0.5125 
O:  0.4343  0.9283  0.4942 
O:  0.7932  0.9313  0.5680 
O:  0.6515  0.7101  0.2699 
O:  0.6186  0.6936  0.7410 
O:  0.3927  0.9402  0.0048 
:  0.5239  0.9983  0.0203 
Ca:  0.1344  0.3340  0.5296 
Al:  0.2348  0.0064  0.2391 
Si:  0.8761  0.1897  0.0125 
O:  0.0657  0.0717  0.9942 
O:  0.7068  0.0687  0.0680 
O:  0.8485  0.2899  0.7699 
O:  0.8814  0.3064  0.2410 
O:  0.1073  0.0598  0.5048 
:  0.9761  0.0017  0.5203 
Ca:  0.6344  0.1660  0.4704 
Al:  0.7348  0.4936  0.7609 
Si:  0.3761  0.3103  0.9875 
O:  0.5657  0.4283  0.0058 
O:  0.2068  0.4313  0.9320 
O:  0.3485  0.2101  0.2301 
O:  0.3814  0.1936  0.7590 
O:  0.6073  0.4402  0.4952 
:  0.4761  0.4983  0.4797 
Ca:  0.8656  0.8340  0.9704 
Al:  0.7652  0.5064  0.2609 
Si:  0.1239  0.6897  0.4875 
O:  0.9343  0.5717  0.5058 
O:  0.2932  0.5687  0.4320 
O:  0.1515  0.7899  0.7301 
O:  0.1186  0.8064  0.2590 
O:  0.8927  0.5598  0.9952 
:  0.0239  0.5017  0.9797 
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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
A
123
123
123
123
1.739e+39
2.1
8.695e+37
0.1
1.825e+39
2.2
5
B1
141
141
141
150
3.858e+38
0.5
5.304e+38
0.6
9.162e+38
1.1
6
B2
150
150
150
150
2.138e+37
0.0
2.939e+37
0.0
5.077e+37
0.1
7
A
157
157
157
157
1.852e+39
2.2
2.206e+38
0.3
2.073e+39
2.5
8
B3
167
167
167
167
7.815e+36
0.0
1.075e+37
0.0
1.856e+37
0.0
9
B2
171
171
171
171
9.605e+35
0.0
1.321e+36
0.0
2.281e+36
0.0
10
A
180
180
180
180
4.568e+38
0.6
5.522e+37
0.1
5.120e+38
0.6
11
A
186
186
186
186
9.390e+38
1.1
1.953e+38
0.2
1.134e+39
1.4
12
B3
198
199
198
198
2.029e+38
0.2
2.789e+38
0.3
4.818e+38
0.6
13
A
200
200
200
200
8.553e+38
1.0
3.538e+37
0.0
8.907e+38
1.1
14
B1
201
201
201
204
2.480e+37
0.0
3.410e+37
0.0
5.891e+37
0.1
15
B1
219
219
219
222
3.228e+37
0.0
4.438e+37
0.1
7.666e+37
0.1
16
A
222
222
222
222
5.286e+38
0.6
2.271e+37
0.0
5.513e+38
0.7
17
B1
224
224
224
228
1.713e+37
0.0
2.356e+37
0.0
4.069e+37
0.0
18
B3
228
230
228
242
3.813e+37
0.0
5.242e+37
0.1
9.055e+37
0.1
19
B2
242
242
243
245
7.608e+35
0.0
1.046e+36
0.0
1.807e+36
0.0
20
B3
245
251
245
253
8.038e+36
0.0
1.105e+37
0.0
1.909e+37
0.0
21
B1
253
253
253
254
22
B2
257
257
257
257
23
B3
268
274
268
268
1.189e+38
0.1
1.635e+38
0.2
2.823e+38
0.3
24
A
274
276
274
274
1.245e+39
1.5
4.181e+36
0.0
1.249e+39
1.5
25
A
277
277
277
277
2.002e+38
0.2
4.513e+37
0.1
2.453e+38
0.3
26
B2
279
279
279
279
5.253e+36
0.0
7.222e+36
0.0
1.247e+37
0.0
27
B1
280
280
280
280
5.310e+37
0.1
7.302e+37
0.1
1.261e+38
0.2
28
B2
286
286
286
286
2.470e+37
0.0
3.397e+37
0.0
5.867e+37
0.1
29
B1
300
300
300
302
6.388e+37
0.1
8.784e+37
0.1
1.517e+38
0.2
30
B2
306
306
309
306
9.518e+37
0.1
1.309e+38
0.2
2.261e+38
0.3
31
B3
309
315
311
309
2.732e+37
0.0
3.756e+37
0.0
6.488e+37
0.1
32
B1
320
320
320
321
4.340e+36
0.0
5.968e+36
0.0
1.031e+37
0.0
33
B3
321
325
321
325
1.321e+37
0.0
1.816e+37
0.0
3.137e+37
0.0
34
A
325
326
325
326
1.141e+39
1.4
1.610e+37
0.0
1.157e+39
1.4
35
A
326
328
326
329
6.743e+38
0.8
3.456e+38
0.4
1.020e+39
1.2
36
B3
331
331
331
331
37
B1
334
334
334
340
7.421e+37
0.1
1.020e+38
0.1
1.762e+38
0.2
38
B3
340
345
340
342
3.262e+37
0.0
4.485e+37
0.1
7.747e+37
0.1
39
B2
345
356
347
345
3.859e+38
0.5
5.307e+38
0.6
9.166e+38
1.1
40
A
356
356
356
356
7.978e+38
1.0
1.672e+38
0.2
9.650e+38
1.2
41
B1
356
362
356
364
3.063e+38
0.4
7.738e+37
0.1
3.837e+38
0.5
42
B2
364
364
372
371
2.715e+38
0.3
3.734e+38
0.5
6.449e+38
0.8
43
B1
372
372
373
381
7.555e+36
0.0
1.039e+37
0.0
1.794e+37
0.0
44
A
381
381
381
382
3.723e+38
0.4
1.409e+38
0.2
5.133e+38
0.6
45
B2
382
382
382
395
1.613e+39
1.9
2.218e+39
2.7
3.831e+39
4.6
46
A
395
395
395
395
2.464e+39
3.0
8.023e+38
1.0
3.266e+39
3.9
47
B3
395
401
395
399
4.992e+37
0.1
6.864e+37
0.1
1.186e+38
0.1
48
B2
414
414
418
414
1.080e+37
0.0
1.485e+37
0.0
2.564e+37
0.0
49
B3
418
418
425
418
1.663e+38
0.2
2.287e+38
0.3
3.949e+38
0.5
50
A
425
425
426
425
6.523e+38
0.8
9.516e+37
0.1
7.475e+38
0.9
51
B1
426
426
431
431
9.221e+37
0.1
1.268e+38
0.2
2.190e+38
0.3
52
B2
431
431
437
433
7.781e+37
0.1
1.070e+38
0.1
1.848e+38
0.2
53
B1
437
437
440
440
1.816e+38
0.2
2.497e+38
0.3
4.312e+38
0.5
54
B3
440
446
455
444
9.862e+37
0.1
1.356e+38
0.2
2.342e+38
0.3
55
A
455
455
461
455
7.551e+38
0.9
9.019e+37
0.1
8.453e+38
1.0
56
B3
461
470
469
461
2.739e+37
0.0
3.766e+37
0.0
6.506e+37
0.1
57
B3
470
479
470
470
1.383e+37
0.0
1.902e+37
0.0
3.285e+37
0.0
58
B2
479
490
490
479
2.072e+37
0.0
2.849e+37
0.0
4.921e+37
0.1
59
B1
490
496
499
490
1.985e+38
0.2
2.729e+38
0.3
4.714e+38
0.6
60
A
499
499
503
499
2.895e+39
3.5
1.651e+38
0.2
3.060e+39
3.7
61
B3
503
505
511
503
7.408e+36
0.0
1.019e+37
0.0
1.759e+37
0.0
62
B3
511
514
513
511
4.144e+36
0.0
5.697e+36
0.0
9.841e+36
0.0
63
B2
514
515
515
514
2.421e+37
0.0
3.329e+37
0.0
5.750e+37
0.1
64
B1
515
537
515
515
1.832e+37
0.0
2.519e+37
0.0
4.350e+37
0.1
65
B2
542
542
544
542
3.040e+37
0.0
4.180e+37
0.1
7.219e+37
0.1
66
A
544
544
545
544
6.788e+39
8.2
9.616e+36
0.0
6.798e+39
8.2
67
B2
546
546
546
546
5.231e+35
0.0
7.193e+35
0.0
1.242e+36
0.0
68
B2
550
550
550
550
1.511e+37
0.0
2.077e+37
0.0
3.587e+37
0.0
69
B1
550
550
560
550
3.461e+37
0.0
4.759e+37
0.1
8.220e+37
0.1
70
A
560
560
564
560
3.691e+39
4.5
2.854e+37
0.0
3.720e+39
4.5
71
B1
564
564
578
574
1.432e+38
0.2
1.968e+38
0.2
3.400e+38
0.4
72
A
578
578
583
578
1.524e+39
1.8
4.437e+38
0.5
1.968e+39
2.4
73
B3
583
586
586
583
2.650e+36
0.0
3.644e+36
0.0
6.293e+36
0.0
74
B1
590
590
590
590
1.153e+38
0.1
1.586e+38
0.2
2.739e+38
0.3
75
B3
590
591
590
591
2.197e+36
0.0
3.021e+36
0.0
5.219e+36
0.0
76
B2
591
593
600
600
1.070e+38
0.1
1.471e+38
0.2
2.541e+38
0.3
77
A
628
628
628
628
2.681e+37
0.0
1.329e+37
0.0
4.010e+37
0.0
78
B1
630
630
630
665
1.392e+37
0.0
1.914e+37
0.0
3.306e+37
0.0
79
B2
697
697
697
697
1.789e+37
0.0
2.460e+37
0.0
4.249e+37
0.1
80
B3
703
723
703
703
7.957e+35
0.0
1.094e+36
0.0
1.890e+36
0.0
81
B3
750
757
750
750
2.875e+37
0.0
3.953e+37
0.0
6.829e+37
0.1
82
A
757
775
757
757
6.313e+38
0.8
3.812e+38
0.5
1.013e+39
1.2
83
B1
775
783
775
775
1.412e+39
1.7
1.941e+39
2.3
3.353e+39
4.0
84
B2
783
813
784
783
3.700e+37
0.0
5.087e+37
0.1
8.787e+37
0.1
85
A
829
829
829
829
3.495e+40
42.2
2.891e+38
0.3
3.524e+40
42.6
86
B2
832
832
843
832
1.216e+38
0.1
1.672e+38
0.2
2.888e+38
0.3
87
B1
843
843
845
845
1.135e+39
1.4
1.561e+39
1.9
2.696e+39
3.3
88
A
845
845
850
850
4.283e+38
0.5
3.065e+38
0.4
7.347e+38
0.9
89
B3
850
856
858
853
1.880e+39
2.3
2.585e+39
3.1
4.464e+39
5.4
90
B2
861
861
869
861
2.085e+37
0.0
2.867e+37
0.0
4.953e+37
0.1
91
B1
869
869
872
872
2.184e+39
2.6
3.004e+39
3.6
5.188e+39
6.3
92
B3
872
881
876
888
1.577e+38
0.2
2.169e+38
0.3
3.746e+38
0.5
93
A
888
888
888
923
3.414e+40
41.2
2.842e+39
3.4
3.698e+40
44.7
94
B3
923
934
923
934
2.698e+36
0.0
3.710e+36
0.0
6.408e+36
0.0
95
B2
934
971
971
945
7.885e+37
0.1
1.084e+38
0.1
1.873e+38
0.2
96
B1
971
973
1005
976
9.608e+36
0.0
1.321e+37
0.0
2.282e+37
0.0
97
A
1179
1179
1179
1179
1.145e+39
1.4
8.215e+38
1.0
1.966e+39
2.4
98
B2
1182
1182
1195
1182
2.731e+37
0.0
3.755e+37
0.0
6.486e+37
0.1
99
B1
1195
1195
1197
1197
2.317e+36
0.0
3.185e+36
0.0
5.502e+36
0.0
100
B3
1198
1202
1198
1198
4.270e+36
0.0
5.871e+36
0.0
1.014e+37
0.0
101
B3
1272
1272
1272
1272
4.829e+38
0.6
6.640e+38
0.8
1.147e+39
1.4
102
B2
1273
1273
1275
1273
5.094e+36
0.0
7.004e+36
0.0
1.210e+37
0.0
103
B1
1275
1275
1275
1281
104
A
1281
1281
1281
1293
5.064e+38
0.6
4.915e+37
0.1
5.555e+38
0.7
105
B2
2219
2219
2237
2219
1.274e+39
1.5
1.752e+39
2.1
3.025e+39
3.7
106
B1
2237
2237
2237
2237
1.417e+37
0.0
1.949e+37
0.0
3.366e+37
0.0
107
B1
2237
2271
2251
2237
6.759e+40
81.6
1.521e+40
18.4
8.280e+40
100.0
108
B1
2271
2378
2271
2273
1.967e+40
23.8
2.705e+40
32.7
4.673e+40
56.4
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.