-    TREMOLITE     -    []CaMg5Si8O22(OH)2

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:  12  C2/m 
Lattice parameters (Å):  9.8359  18.0450  5.2752 
Angles (°):  90  104.750  90 

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  10.2499  10.2499  5.2512 
Angles (°):  82.94  97.05  58.02 

Cell contents: 

Number of atoms:  41 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Si:  0.3583  0.8111  0.2953 
Si:  0.4568  0.8874  0.8044 
Mg:  0.0883  0.0883  0.5000 
Mg:  0.1772  0.1772  0.0000 
Mg:  0.0000  0.0000  0.0000 
Ca:  0.2808  0.2808  0.5000 
H:  0.2069  0.7931  0.7669 
O:  0.1952  0.9789  0.2168 
O:  0.2897  0.0542  0.7245 
O:  0.1063  0.8937  0.7148 
O:  0.3869  0.1178  0.2025 
O:  0.4748  0.7934  0.0990 
O:  0.4575  0.7815  0.5865 
O:  0.3274  0.6726  0.2917 
Si:  0.8111  0.3583  0.7047 
Si:  0.8874  0.4568  0.1956 
H:  0.7931  0.2069  0.2331 
O:  0.9789  0.1952  0.7832 
O:  0.0542  0.2897  0.2755 
O:  0.8937  0.1063  0.2852 
O:  0.1178  0.3869  0.7975 
O:  0.7934  0.4748  0.9010 
O:  0.7815  0.4575  0.4135 
O:  0.6726  0.3274  0.7083 
Si:  0.6417  0.1889  0.7047 
Si:  0.5432  0.1126  0.1956 
Mg:  0.9117  0.9117  0.5000 
Mg:  0.8228  0.8228  0.0000 
Ca:  0.7192  0.7192  0.5000 
O:  0.8048  0.0211  0.7832 
O:  0.7103  0.9458  0.2755 
O:  0.6131  0.8822  0.7975 
O:  0.5252  0.2066  0.9010 
O:  0.5425  0.2185  0.4135 
Si:  0.1889  0.6417  0.2953 
Si:  0.1126  0.5432  0.8044 
O:  0.0211  0.8048  0.2168 
O:  0.9458  0.7103  0.7245 
O:  0.8822  0.6131  0.2025 
O:  0.2066  0.5252  0.0990 
O:  0.2185  0.5425  0.5865 
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
Bg
78
78
78
78
5.752e+37
0.1
7.909e+37
0.2
1.366e+38
0.3
5
Au
113
113
114
113
6
Bg
115
115
115
115
1.680e+38
0.4
2.053e+38
0.5
3.733e+38
0.9
7
Ag
119
119
119
119
1.279e+39
3.2
3.982e+38
1.0
1.678e+39
4.2
8
Bu
132
137
132
139
9
Bg
146
146
146
146
2.644e+38
0.7
3.231e+38
0.8
5.875e+38
1.5
10
Ag
151
151
151
151
1.872e+39
4.7
3.756e+38
0.9
2.248e+39
5.6
11
Bu
154
156
154
156
12
Bg
156
157
156
157
3.530e+38
0.9
5.908e+38
1.5
9.438e+38
2.4
13
Bu
167
168
167
168
14
Bu
171
172
171
173
15
Ag
174
174
174
174
4.935e+39
12.3
2.678e+38
0.7
5.203e+39
13.0
16
Au
183
183
185
183
17
Bg
191
191
191
191
1.518e+38
0.4
2.515e+38
0.6
4.033e+38
1.0
18
Bg
210
210
210
210
5.005e+38
1.3
6.362e+38
1.6
1.137e+39
2.8
19
Bu
211
211
211
212
20
Au
212
212
215
212
21
Ag
217
217
217
217
9.379e+39
23.5
2.086e+38
0.5
9.587e+39
24.0
22
Bu
220
222
220
220
23
Ag
225
225
225
225
2.051e+39
5.1
9.522e+38
2.4
3.003e+39
7.5
24
Au
232
232
236
232
25
Bu
238
239
238
240
26
Ag
243
243
243
243
2.352e+39
5.9
1.416e+38
0.4
2.494e+39
6.2
27
Bg
244
244
244
244
2.846e+37
0.1
3.914e+37
0.1
6.760e+37
0.2
28
Bu
250
251
250
250
29
Au
251
252
251
251
30
Bg
261
261
261
261
2.804e+38
0.7
2.980e+38
0.7
5.784e+38
1.4
31
Bu
277
279
277
277
32
Au
280
280
281
280
33
Ag
285
285
285
285
8.729e+38
2.2
1.264e+38
0.3
9.993e+38
2.5
34
Bg
294
294
294
294
1.843e+37
0.0
2.899e+37
0.1
4.741e+37
0.1
35
Bu
295
295
295
296
36
Au
296
296
298
296
37
Ag
299
299
299
299
1.224e+39
3.1
6.911e+37
0.2
1.293e+39
3.2
38
Bg
303
303
303
303
7.020e+37
0.2
8.719e+37
0.2
1.574e+38
0.4
39
Ag
307
307
307
307
1.461e+38
0.4
9.980e+37
0.2
2.459e+38
0.6
40
Au
312
312
316
312
41
Bg
323
323
323
323
2.439e+37
0.1
2.759e+37
0.1
5.198e+37
0.1
42
Ag
325
325
325
325
5.694e+38
1.4
2.188e+38
0.5
7.882e+38
2.0
43
Bu
331
331
331
331
44
Au
333
333
333
333
45
Bg
337
337
337
337
4.956e+38
1.2
2.422e+38
0.6
7.378e+38
1.8
46
Bg
337
337
337
337
2.085e+38
0.5
1.032e+38
0.3
3.117e+38
0.8
47
Bu
345
346
345
345
48
Bu
346
347
346
347
49
Bg
347
348
347
347
7.134e+38
1.8
1.179e+39
3.0
1.893e+39
4.7
50
Ag
348
353
348
348
4.553e+38
1.1
2.508e+37
0.1
4.803e+38
1.2
51
Bg
354
354
354
354
1.400e+37
0.0
2.148e+37
0.1
3.548e+37
0.1
52
Bg
354
354
360
354
1.183e+38
0.3
1.815e+38
0.5
2.997e+38
0.7
53
Ag
360
360
360
360
5.000e+39
12.5
5.218e+38
1.3
5.522e+39
13.8
54
Bu
363
365
363
366
55
Bg
368
368
368
368
6.787e+38
1.7
7.579e+38
1.9
1.437e+39
3.6
56
Bu
384
385
384
385
57
Au
385
385
385
386
58
Ag
386
386
386
388
3.032e+39
7.6
1.448e+38
0.4
3.177e+39
7.9
59
Bu
392
395
392
393
60
Au
395
401
397
395
61
Bg
401
405
401
401
6.573e+37
0.2
1.049e+38
0.3
1.707e+38
0.4
62
Bu
412
412
412
412
63
Ag
412
414
412
412
4.871e+39
12.2
3.121e+38
0.8
5.183e+39
13.0
64
Au
414
419
414
414
65
Bg
423
423
423
423
1.294e+38
0.3
1.586e+38
0.4
2.879e+38
0.7
66
Ag
425
425
425
425
1.474e+38
0.4
1.504e+38
0.4
2.978e+38
0.7
67
Au
425
425
426
425
68
Bu
428
428
428
433
69
Bu
445
446
445
446
70
Au
446
459
461
461
71
Bu
461
468
468
468
72
Bg
468
473
473
473
9.964e+37
0.2
1.125e+38
0.3
2.122e+38
0.5
73
Ag
473
484
478
484
1.273e+38
0.3
9.430e+37
0.2
2.216e+38
0.6
74
Au
484
485
485
485
75
Bg
485
487
491
488
2.620e+37
0.1
2.831e+37
0.1
5.451e+37
0.1
76
Au
491
491
492
491
77
Bu
492
494
498
496
78
Bu
498
500
501
501
79
Bg
501
501
503
503
2.331e+38
0.6
3.932e+38
1.0
6.263e+38
1.6
80
Ag
503
503
505
507
4.432e+38
1.1
2.171e+38
0.5
6.603e+38
1.7
81
Au
507
507
514
514
82
Ag
514
514
518
518
6.058e+38
1.5
2.623e+38
0.7
8.681e+38
2.2
83
Bg
518
518
529
523
6.355e+38
1.6
7.853e+38
2.0
1.421e+39
3.6
84
Bu
529
542
553
567
85
Ag
569
569
569
569
2.860e+38
0.7
8.121e+37
0.2
3.672e+38
0.9
86
Bu
621
621
621
625
87
Bg
631
631
631
631
3.886e+38
1.0
4.652e+38
1.2
8.538e+38
2.1
88
Ag
634
634
634
634
1.450e+39
3.6
1.326e+39
3.3
2.776e+39
6.9
89
Bu
644
647
644
644
90
Au
647
647
647
647
91
Ag
653
653
653
653
3.986e+40
99.7
1.109e+38
0.3
3.997e+40
100.0
92
Au
670
670
680
670
93
Bg
680
680
688
680
1.568e+39
3.9
1.951e+39
4.9
3.519e+39
8.8
94
Au
707
707
707
707
95
Bu
721
721
721
721
96
Bg
722
722
722
722
6.438e+38
1.6
1.084e+39
2.7
1.728e+39
4.3
97
Ag
730
730
730
730
5.597e+38
1.4
3.758e+38
0.9
9.355e+38
2.3
98
Ag
734
734
734
734
2.291e+38
0.6
5.602e+37
0.1
2.851e+38
0.7
99
Bu
737
737
737
752
100
Bg
880
880
880
880
1.152e+38
0.3
1.811e+38
0.5
2.963e+38
0.7
101
Au
889
889
896
889
102
Bu
896
904
900
896
103
Ag
906
906
906
906
7.131e+39
17.8
2.965e+38
0.7
7.428e+39
18.6
104
Au
923
923
923
923
105
Bg
924
924
924
924
7.264e+37
0.2
9.380e+37
0.2
1.664e+38
0.4
106
Bu
926
926
926
926
107
Ag
926
926
926
935
8.207e+38
2.1
4.000e+38
1.0
1.221e+39
3.1
108
Bg
935
935
935
962
2.027e+37
0.1
3.021e+37
0.1
5.048e+37
0.1
109
Au
962
962
971
969
110
Bu
971
1003
1001
1003
111
Bg
1003
1007
1003
1012
4.900e+38
1.2
6.605e+38
1.7
1.150e+39
2.9
112
Ag
1012
1012
1012
1018
4.340e+39
10.9
8.607e+38
2.2
5.201e+39
13.0
113
Bg
1018
1018
1018
1021
8.386e+37
0.2
9.515e+37
0.2
1.790e+38
0.4
114
Au
1021
1021
1021
1021
115
Bu
1021
1023
1023
1024
116
Bu
1024
1038
1024
1038
117
Ag
1038
1051
1038
1051
1.989e+40
49.7
1.143e+39
2.9
2.103e+40
52.6
118
Ag
1051
1072
1051
1051
9.772e+38
2.4
8.453e+38
2.1
1.822e+39
4.6
119
Au
1072
1078
1078
1072
120
Bg
1078
1086
1110
1078
1.114e+38
0.3
1.563e+38
0.4
2.677e+38
0.7
121
Au
1111
1111
1142
1111
122
Ag
3665
3665
3665
3665
1.730e+40
43.3
8.381e+38
2.1
1.813e+40
45.4
123
Bu
3666
3666
3666
3666
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.