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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:  61  Pbca 
Lattice parameters (Å):  9.1740  5.4490  5.1380 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  61  Pbca 
Lattice parameters (Å):  9.1696  5.4410  5.1480 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ti:  0.1289  0.0984  0.8622 
O:  0.0114  0.1473  0.1824 
O:  0.2292  0.1081  0.5343 
Ti:  0.3711  0.9016  0.3622 
O:  0.4886  0.8527  0.6824 
O:  0.2708  0.8919  0.0343 
Ti:  0.8711  0.5984  0.6378 
O:  0.9886  0.6473  0.3176 
O:  0.7708  0.6081  0.9657 
Ti:  0.6289  0.4016  0.1378 
O:  0.5114  0.3527  0.8176 
O:  0.7292  0.3919  0.4657 
Ti:  0.8711  0.9016  0.1378 
O:  0.9886  0.8527  0.8176 
O:  0.7708  0.8919  0.4657 
Ti:  0.6289  0.0984  0.6378 
O:  0.5114  0.1473  0.3176 
O:  0.7292  0.1081  0.9657 
Ti:  0.1289  0.4016  0.3622 
O:  0.0114  0.3527  0.6824 
O:  0.2292  0.3919  0.0343 
Ti:  0.3711  0.5984  0.8622 
O:  0.4886  0.6473  0.1824 
O:  0.2708  0.6081  0.5343 
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
A1g
126
126
126
126
1.838e+41
6.8
1.151e+41
4.2
2.988e+41
11.0
5
B3g
127
127
127
127
2.571e+41
9.5
3.535e+41
13.0
6.106e+41
22.5
6
Au
128
128
128
128
7
A1g
144
144
144
144
1.978e+42
72.9
7.358e+41
27.1
2.713e+42
100.0
8
B1g
156
156
156
156
4.871e+40
1.8
6.698e+40
2.5
1.157e+41
4.3
9
B2u
159
159
159
159
10
B2g
165
165
165
165
3.073e+40
1.1
4.225e+40
1.6
7.297e+40
2.7
11
B2u
175
175
176
175
12
B3u
184
187
184
184
13
A1g
196
196
196
196
2.415e+39
0.1
3.032e+38
0.0
2.718e+39
0.1
14
B1u
205
205
205
212
15
B3g
212
212
212
213
2.966e+40
1.1
4.078e+40
1.5
7.045e+40
2.6
16
B2g
213
213
213
219
3.759e+40
1.4
5.168e+40
1.9
8.927e+40
3.3
17
B1u
223
223
223
227
18
B2u
227
227
229
229
19
B3u
229
235
235
235
20
A1g
235
237
237
237
5.855e+41
21.6
2.893e+41
10.7
8.747e+41
32.2
21
B1g
237
241
241
241
2.716e+40
1.0
3.734e+40
1.4
6.450e+40
2.4
22
Au
241
279
279
279
23
Au
279
279
279
279
24
B3g
279
280
280
280
1.085e+40
0.4
1.492e+40
0.5
2.577e+40
0.9
25
B1u
280
282
282
282
26
B2g
282
290
290
290
2.745e+41
10.1
3.774e+41
13.9
6.519e+41
24.0
27
Au
290
305
305
294
28
B3g
305
310
315
305
7.140e+41
26.3
9.818e+41
36.2
1.696e+42
62.5
29
B2g
315
315
316
315
9.837e+40
3.6
1.353e+41
5.0
2.336e+41
8.6
30
Ag
316
316
317
317
8.685e+38
0.0
3.833e+38
0.0
1.252e+39
0.0
31
Ag
317
317
321
321
1.480e+41
5.5
6.531e+40
2.4
2.133e+41
7.9
32
B1g
321
321
332
332
1.880e+41
6.9
2.585e+41
9.5
4.466e+41
16.5
33
B3u
332
341
342
342
34
B3u
342
346
346
346
35
Au
346
356
353
356
36
B1g
356
362
356
362
3.998e+41
14.7
5.497e+41
20.3
9.495e+41
35.0
37
B2g
362
370
362
364
4.359e+40
1.6
5.994e+40
2.2
1.035e+41
3.8
38
B2u
370
374
374
370
39
Au
376
376
376
376
40
B1u
377
377
377
384
41
B1g
384
384
384
398
3.822e+40
1.4
5.256e+40
1.9
9.078e+40
3.3
42
B3u
398
402
398
402
43
B2u
402
410
410
410
44
A1g
410
414
414
414
1.584e+41
5.8
1.149e+41
4.2
2.733e+41
10.1
45
B3g
414
434
434
434
6.497e+40
2.4
8.934e+40
3.3
1.543e+41
5.7
46
B3g
434
438
443
434
3.311e+40
1.2
4.552e+40
1.7
7.863e+40
2.9
47
B3u
443
444
444
443
48
B1g
444
452
452
444
4.306e+41
15.9
5.921e+41
21.8
1.023e+42
37.7
49
B2g
452
467
467
452
1.101e+41
4.1
1.514e+41
5.6
2.614e+41
9.6
50
B1g
467
470
470
467
6.392e+37
0.0
8.789e+37
0.0
1.518e+38
0.0
51
Au
470
470
470
470
52
B1u
470
477
471
477
53
A1g
477
483
477
483
4.650e+40
1.7
3.231e+40
1.2
7.881e+40
2.9
54
B2u
483
487
488
488
55
B3g
488
488
491
491
2.724e+41
10.0
3.745e+41
13.8
6.469e+41
23.8
56
B2g
491
491
502
491
9.140e+38
0.0
1.257e+39
0.0
2.171e+39
0.1
57
B3u
502
512
512
502
58
B3g
512
520
520
512
1.229e+40
0.5
1.690e+40
0.6
2.919e+40
1.1
59
B1u
520
536
536
536
60
A1g
536
542
537
542
1.133e+42
41.8
2.061e+41
7.6
1.340e+42
49.4
61
Au
542
559
542
559
62
B1g
559
574
559
574
2.767e+41
10.2
3.804e+41
14.0
6.571e+41
24.2
63
B2u
574
599
599
599
64
B2g
599
622
622
622
2.069e+41
7.6
2.844e+41
10.5
4.913e+41
18.1
65
A1g
622
632
632
632
1.658e+42
61.1
3.446e+41
12.7
2.002e+42
73.8
66
Au
632
645
644
645
67
B2u
645
740
740
740
68
B1g
740
784
784
759
2.062e+39
0.1
2.835e+39
0.1
4.897e+39
0.2
69
B3g
784
786
794
784
3.653e+40
1.3
5.023e+40
1.9
8.676e+40
3.2
70
B2g
794
794
806
794
2.072e+37
0.0
2.849e+37
0.0
4.920e+37
0.0
71
B3u
806
833
809
806
72
B1u
833
836
833
844
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.