-    JAFFEITE     -    Ca6Si2O7(OH)6

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:  143  P3 
Lattice parameters (Å):  10.0350  10.0350  7.4990 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  143  P3 
Lattice parameters (Å):  10.0364  10.0364  7.4969 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  54 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.6684  0.0439  0.9928 
Ca:  0.6632  0.0498  0.4987 
Ca:  0.0498  0.3866  0.2421 
Ca:  0.0439  0.3756  0.7480 
Si:  0.6667  0.3333  0.7127 
Si:  0.6667  0.3333  0.2762 
Si:  0.3333  0.6667  0.0280 
Si:  0.3333  0.6667  0.4645 
O:  0.6667  0.3333  0.4946 
O:  0.3333  0.6667  0.2461 
O:  0.5968  0.1540  0.2266 
O:  0.5968  0.1545  0.7629 
O:  0.1545  0.5578  0.9778 
O:  0.1540  0.5572  0.5141 
O:  0.2163  0.2878  0.2509 
O:  0.2069  0.2713  0.7404 
O:  0.9357  0.2070  0.0005 
O:  0.9285  0.2163  0.4900 
H:  0.1718  0.1619  0.7412 
H:  0.1620  0.9901  0.9993 
H:  0.1785  0.9962  0.4905 
H:  0.1821  0.1785  0.2505 
Ca:  0.3755  0.3316  0.9928 
Ca:  0.3865  0.3368  0.4987 
Ca:  0.3368  0.9502  0.2421 
Ca:  0.3317  0.9561  0.7480 
O:  0.5572  0.4032  0.2266 
O:  0.5577  0.4032  0.7629 
O:  0.4033  0.8455  0.9778 
O:  0.4032  0.8460  0.5141 
O:  0.0715  0.7837  0.2509 
O:  0.0644  0.7931  0.7404 
O:  0.2713  0.0643  0.0005 
O:  0.2878  0.0715  0.4900 
H:  0.9901  0.8282  0.7412 
H:  0.8282  0.8380  0.9993 
H:  0.8178  0.8215  0.4905 
H:  0.9964  0.8179  0.2505 
Ca:  0.9561  0.6245  0.9928 
Ca:  0.9502  0.6135  0.4987 
Ca:  0.6134  0.6632  0.2421 
Ca:  0.6244  0.6683  0.7480 
O:  0.8460  0.4428  0.2266 
O:  0.8455  0.4423  0.7629 
O:  0.4422  0.5967  0.9778 
O:  0.4428  0.5968  0.5141 
O:  0.7122  0.9285  0.2509 
O:  0.7287  0.9356  0.7404 
O:  0.7930  0.7287  0.0005 
O:  0.7837  0.7122  0.4900 
H:  0.8381  0.0099  0.7412 
H:  0.0099  0.1718  0.9993 
H:  0.0038  0.1822  0.4905 
H:  0.8215  0.0036  0.2505 
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
E
67
67
67
67
5
E
67
68
68
67
6
E
68
68
68
68
7.987e+38
1.0
6.845e+38
0.8
1.483e+39
1.8
7
E
68
71
71
68
7.987e+38
1.0
1.219e+39
1.5
2.018e+39
2.4
8
A
88
88
88
88
9
A
105
105
105
105
3.992e+38
0.5
7.515e+37
0.1
4.743e+38
0.6
10
E
107
107
107
107
11
E
107
107
107
107
12
E
113
113
113
113
3.749e+38
0.5
5.827e+38
0.7
9.575e+38
1.2
13
E
113
113
113
113
3.749e+38
0.5
3.001e+38
0.4
6.750e+38
0.8
14
E
123
123
123
123
1.890e+39
2.3
3.072e+39
3.7
4.962e+39
6.0
15
E
123
123
123
123
1.890e+39
2.3
1.933e+39
2.3
3.824e+39
4.6
16
A
125
125
125
125
17
E
139
139
139
139
8.473e+36
0.0
1.243e+37
0.0
2.091e+37
0.0
18
E
139
139
139
139
8.473e+36
0.0
7.633e+36
0.0
1.611e+37
0.0
19
E
141
141
141
141
20
E
141
141
141
141
21
A
141
141
141
141
5.864e+37
0.1
1.955e+37
0.0
7.819e+37
0.1
22
A
145
145
145
145
23
A
156
156
156
156
24
E
160
160
160
160
25
E
160
162
162
160
26
A
163
163
163
163
1.687e+38
0.2
1.634e+37
0.0
1.851e+38
0.2
27
A
165
165
165
165
1.925e+37
0.0
2.406e+36
0.0
2.166e+37
0.0
28
A
168
168
168
168
29
E
171
171
171
171
4.941e+37
0.1
8.315e+37
0.1
1.326e+38
0.2
30
E
171
171
171
171
4.941e+37
0.1
5.100e+37
0.1
1.004e+38
0.1
31
E
171
171
171
171
32
E
171
172
172
171
33
A
177
177
177
177
9.359e+39
11.3
1.897e+37
0.0
9.378e+39
11.3
34
E
184
184
184
184
1.451e+38
0.2
1.178e+38
0.1
2.629e+38
0.3
35
E
184
184
184
184
1.451e+38
0.2
2.194e+38
0.3
3.645e+38
0.4
36
E
186
186
186
186
37
E
186
189
189
186
38
A
192
192
192
192
39
A
199
199
199
199
40
A
200
200
200
200
2.360e+37
0.0
1.234e+33
0.0
2.360e+37
0.0
41
E
208
208
208
208
8.242e+38
1.0
6.941e+38
0.8
1.518e+39
1.8
42
E
208
208
208
208
8.242e+38
1.0
1.118e+39
1.3
1.942e+39
2.3
43
E
221
221
221
221
8.049e+37
0.1
9.575e+37
0.1
1.762e+38
0.2
44
E
221
221
221
221
8.049e+37
0.1
8.510e+37
0.1
1.656e+38
0.2
45
E
223
223
223
223
46
E
223
224
224
223
47
E
245
245
245
245
1.098e+38
0.1
8.912e+37
0.1
1.989e+38
0.2
48
E
245
245
245
245
1.098e+38
0.1
1.700e+38
0.2
2.797e+38
0.3
49
A
251
251
251
256
50
E
256
256
256
256
8.958e+37
0.1
9.513e+37
0.1
1.847e+38
0.2
51
E
256
256
256
258
8.958e+37
0.1
9.525e+37
0.1
1.848e+38
0.2
52
E
258
258
258
258
53
E
258
258
258
259
54
A
259
259
259
261
4.299e+38
0.5
3.008e+36
0.0
4.329e+38
0.5
55
E
261
261
261
261
56
E
261
264
264
263
57
E
265
265
265
265
2.909e+38
0.4
3.298e+38
0.4
6.206e+38
0.7
58
E
265
265
265
265
2.909e+38
0.4
3.156e+38
0.4
6.065e+38
0.7
59
A
267
267
267
273
60
A
273
273
273
273
4.917e+38
0.6
3.781e+37
0.0
5.295e+38
0.6
61
A
275
275
275
280
62
E
280
280
280
280
1.245e+39
1.5
1.650e+39
2.0
2.895e+39
3.5
63
E
280
280
280
282
1.245e+39
1.5
1.762e+39
2.1
3.007e+39
3.6
64
A
282
282
282
283
6.597e+36
0.0
2.046e+36
0.0
8.643e+36
0.0
65
E
283
283
283
283
1.676e+36
0.0
2.304e+36
0.0
3.980e+36
0.0
66
E
283
285
285
289
1.671e+36
0.0
2.297e+36
0.0
3.968e+36
0.0
67
A
289
289
289
290
68
E
290
290
290
290
2.102e+38
0.3
2.609e+38
0.3
4.711e+38
0.6
69
E
290
290
290
290
1.789e+38
0.2
2.895e+38
0.3
4.684e+38
0.6
70
A
291
291
291
291
2.188e+38
0.3
2.759e+38
0.3
4.947e+38
0.6
71
A
291
295
295
291
2.272e+37
0.0
3.691e+37
0.0
5.963e+37
0.1
72
A
296
296
296
296
73
A
296
297
297
296
74
A
297
298
298
297
2.515e+37
0.0
1.499e+37
0.0
4.014e+37
0.0
75
E
298
310
310
306
76
E
310
320
320
320
77
E
320
327
327
348
1.944e+37
0.0
6.481e+36
0.0
2.592e+37
0.0
78
E
348
348
348
357
1.048e+39
1.3
1.999e+38
0.2
1.248e+39
1.5
79
E
357
357
357
357
80
E
357
358
358
357
81
A
361
361
361
361
1.030e+39
1.2
1.249e+39
1.5
2.279e+39
2.7
82
A
361
361
361
361
1.030e+39
1.2
1.611e+39
1.9
2.641e+39
3.2
83
A
367
367
367
367
84
E
367
370
370
367
85
E
370
371
371
370
1.757e+39
2.1
1.056e+38
0.1
1.863e+39
2.2
86
E
371
376
376
371
7.610e+35
0.0
2.537e+35
0.0
1.015e+36
0.0
87
E
376
384
384
384
88
A
384
384
384
384
8.022e+37
0.1
6.718e+37
0.1
1.474e+38
0.2
89
A
384
385
385
386
8.022e+37
0.1
1.016e+38
0.1
1.818e+38
0.2
90
E
386
386
386
386
91
E
386
390
390
390
92
A
390
392
392
390
7.521e+36
0.0
9.401e+35
0.0
8.461e+36
0.0
93
A
392
397
397
397
94
E
397
397
397
397
4.762e+38
0.6
6.464e+38
0.8
1.123e+39
1.4
95
E
397
397
397
397
4.762e+38
0.6
3.978e+38
0.5
8.740e+38
1.1
96
E
397
403
403
406
9.297e+38
1.1
3.703e+38
0.4
1.300e+39
1.6
97
E
416
416
416
416
98
E
419
419
419
419
3.885e+38
0.5
3.799e+38
0.5
7.684e+38
0.9
99
E
419
419
419
419
3.885e+38
0.5
5.131e+38
0.6
9.016e+38
1.1
100
E
420
420
420
420
101
E
420
437
437
420
102
A
438
438
438
438
5.005e+39
6.0
6.183e+39
7.4
1.119e+40
13.5
103
A
438
438
438
438
5.005e+39
6.0
7.549e+39
9.1
1.255e+40
15.1
104
E
466
466
466
466
3.904e+35
0.0
5.367e+35
0.0
9.271e+35
0.0
105
E
466
466
466
466
3.892e+35
0.0
5.352e+35
0.0
9.244e+35
0.0
106
E
466
466
466
466
107
E
466
466
466
473
2.266e+36
0.0
1.614e+36
0.0
3.879e+36
0.0
108
E
473
473
473
473
1.768e+39
2.1
2.848e+39
3.4
4.615e+39
5.6
109
E
473
473
473
506
1.768e+39
2.1
2.026e+39
2.4
3.793e+39
4.6
110
E
506
506
506
506
111
E
506
506
506
514
112
E
514
514
514
514
4.315e+38
0.5
6.635e+38
0.8
1.095e+39
1.3
113
E
514
514
514
520
4.314e+38
0.5
3.902e+38
0.5
8.216e+38
1.0
114
A
520
520
520
520
115
A
520
522
522
522
116
E
522
522
522
522
7.988e+38
1.0
1.074e+39
1.3
1.873e+39
2.3
117
E
522
540
540
545
7.988e+38
1.0
7.192e+38
0.9
1.518e+39
1.8
118
E
545
545
545
548
1.794e+38
0.2
5.458e+37
0.1
2.339e+38
0.3
119
E
553
553
553
572
120
A
592
592
592
592
121
A
592
592
592
592
122
E
607
607
607
607
1.678e+39
2.0
2.281e+39
2.7
3.960e+39
4.8
123
E
607
607
607
607
1.678e+39
2.0
1.365e+39
1.6
3.043e+39
3.7
124
A
607
607
607
607
125
A
618
618
618
618
1.230e+39
1.5
2.059e+38
0.2
1.436e+39
1.7
126
A
635
635
635
635
127
E
635
637
637
635
128
E
637
638
638
637
1.246e+40
15.0
2.189e+36
0.0
1.246e+40
15.0
129
E
638
657
657
638
7.446e+36
0.0
4.018e+33
0.0
7.450e+36
0.0
130
E
672
672
672
672
1.126e+37
0.0
5.432e+36
0.0
1.669e+37
0.0
131
A
677
677
677
677
2.844e+38
0.3
4.110e+38
0.5
6.954e+38
0.8
132
A
677
677
677
677
2.844e+38
0.3
3.330e+38
0.4
6.174e+38
0.7
133
A
678
678
678
678
3.672e+35
0.0
5.049e+35
0.0
8.721e+35
0.0
134
A
678
678
678
678
3.674e+35
0.0
5.051e+35
0.0
8.725e+35
0.0
135
A
710
710
710
710
3.188e+37
0.0
7.739e+35
0.0
3.265e+37
0.0
136
A
710
710
710
710
4.533e+38
0.5
7.329e+36
0.0
4.606e+38
0.6
137
E
809
809
809
809
5.086e+38
0.6
1.807e+37
0.0
5.266e+38
0.6
138
E
810
810
810
835
8.045e+36
0.0
2.875e+35
0.0
8.332e+36
0.0
139
E
881
881
881
881
2.497e+40
30.1
4.794e+38
0.6
2.545e+40
30.6
140
E
883
883
883
883
1.074e+38
0.1
2.010e+36
0.0
1.094e+38
0.1
141
E
921
921
921
921
142
E
921
928
928
921
143
E
928
928
928
928
4.253e+38
0.5
6.474e+38
0.8
1.073e+39
1.3
144
E
928
929
929
928
4.253e+38
0.5
6.163e+38
0.7
1.042e+39
1.3
145
A
931
931
931
931
4.737e+35
0.0
6.514e+35
0.0
1.125e+36
0.0
146
A
931
976
976
931
4.736e+35
0.0
6.512e+35
0.0
1.125e+36
0.0
147
A
984
984
984
984
1.082e+39
1.3
1.173e+39
1.4
2.255e+39
2.7
148
E
984
984
984
984
1.082e+39
1.3
1.029e+39
1.2
2.111e+39
2.5
149
E
1057
1057
1057
1057
1.811e+36
0.0
6.038e+35
0.0
2.415e+36
0.0
150
A
1057
1057
1057
1081
1.822e+36
0.0
6.074e+35
0.0
2.430e+36
0.0
151
E
3591
3591
3591
3591
8.254e+40
99.4
5.223e+38
0.6
8.306e+40
100.0
152
E
3595
3595
3595
3595
153
A
3595
3595
3595
3595
154
A
3595
3596
3596
3595
155
E
3596
3596
3596
3596
2.971e+39
3.6
3.336e+39
4.0
6.306e+39
7.6
156
E
3596
3596
3596
3596
2.971e+39
3.6
3.171e+39
3.8
6.142e+39
7.4
157
E
3616
3616
3616
3616
6.270e+40
75.5
4.298e+38
0.5
6.313e+40
76.0
158
E
3619
3619
3619
3619
1.697e+37
0.0
9.425e+34
0.0
1.706e+37
0.0
159
E
3621
3621
3621
3621
2.323e+37
0.0
1.780e+37
0.0
4.103e+37
0.0
160
E
3621
3622
3622
3621
2.314e+37
0.0
3.079e+37
0.0
5.393e+37
0.1
161
E
3622
3622
3622
3622
3.547e+39
4.3
2.721e+39
3.3
6.267e+39
7.5
162
E
3622
3622
3622
3622
3.547e+39
4.3
4.609e+39
5.5
8.156e+39
9.8
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.