-    STRINGHAMITE     -    CaCuSiO4H2O

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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):  5.0300  16.1350  5.3430 
Angles (°):  90  102.96  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  90  102  90 

Cell contents: 

Number of atoms:  40 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.6504  0.1766  0.3493 
Cu:  0.0000  1.0000  0.5000 
Cu:  0.5000  1.0000  0.0000 
Si:  0.9850  0.1111  0.9699 
O:  0.9102  0.2056  0.0315 
O:  0.8584  0.0872  0.6770 
O:  0.3173  0.1036  0.0342 
O:  0.8431  0.0526  0.1643 
O:  0.3598  0.2105  0.6408 
H:  0.3522  0.3315  0.2762 
H:  0.1734  0.2588  0.0980 
Ca:  0.3496  0.6766  0.1507 
Cu:  0.0000  0.5000  0.0000 
Cu:  0.5000  0.5000  0.5000 
Si:  0.0150  0.6111  0.5301 
O:  0.0898  0.7056  0.4685 
O:  0.1416  0.5872  0.8230 
O:  0.6827  0.6036  0.4658 
O:  0.1569  0.5526  0.3357 
O:  0.6402  0.7105  0.8592 
H:  0.6478  0.8315  0.2238 
H:  0.8266  0.7588  0.4020 
Ca:  0.3496  0.8234  0.6507 
Si:  0.0150  0.8889  0.0301 
O:  0.0898  0.7944  0.9685 
O:  0.1416  0.9128  0.3230 
O:  0.6827  0.8964  0.9658 
O:  0.1569  0.9474  0.8357 
O:  0.6402  0.7895  0.3592 
H:  0.6478  0.6685  0.7238 
H:  0.8266  0.7412  0.9020 
Ca:  0.6504  0.3234  0.8493 
Si:  0.9850  0.3889  0.4699 
O:  0.9102  0.2944  0.5315 
O:  0.8584  0.4128  0.1770 
O:  0.3173  0.3964  0.5342 
O:  0.8431  0.4474  0.6643 
O:  0.3598  0.2895  0.1408 
H:  0.3522  0.1685  0.7762 
H:  0.1734  0.2412  0.5980 
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
75
75
75
75
2.764e+41
0.0
1.152e+41
0.0
3.916e+41
0.0
5
Ag
80
80
80
80
2.075e+44
1.0
8.291e+43
0.4
2.904e+44
1.4
6
Ag
81
85
81
81
5.332e+42
0.0
2.396e+42
0.0
7.727e+42
0.0
7
Ag
89
89
89
89
2.430e+43
0.1
4.491e+42
0.0
2.879e+43
0.1
8
Bu
106
110
107
107
9
Bu
116
116
116
117
10
Au
117
119
118
119
11
Bu
124
133
124
127
12
Bg
136
138
138
136
2.930e+41
0.0
2.431e+41
0.0
5.361e+41
0.0
13
Au
139
141
140
139
2.433e+41
0.0
1.072e+41
0.0
3.505e+41
0.0
14
Bu
153
154
153
154
15
Bg
157
157
157
157
1.244e+41
0.0
1.023e+41
0.0
2.267e+41
0.0
16
Au
166
166
167
167
17
Bg
171
171
173
171
1.545e+41
0.0
1.889e+41
0.0
3.434e+41
0.0
18
Bu
175
179
175
175
8.241e+41
0.0
4.544e+41
0.0
1.278e+42
0.0
19
Ag
179
193
179
179
4.889e+44
2.4
2.882e+44
1.4
7.771e+44
3.8
20
Bg
196
196
196
196
4.443e+41
0.0
5.276e+41
0.0
9.720e+41
0.0
21
Bu
197
200
197
197
22
Au
201
202
201
201
23
Au
208
209
209
208
24
Au
216
216
217
216
25
Ag
217
217
217
217
2.768e+44
1.4
6.624e+43
0.3
3.430e+44
1.7
26
Bg
219
219
220
219
7.947e+41
0.0
3.785e+41
0.0
1.173e+42
0.0
27
Bu
220
222
224
220
3.343e+41
0.0
1.103e+41
0.0
4.446e+41
0.0
28
Ag
224
224
224
224
6.697e+42
0.0
5.000e+42
0.0
1.170e+43
0.1
29
Bu
233
233
233
233
6.108e+42
0.0
2.352e+42
0.0
8.460e+42
0.0
30
Ag
233
234
233
233
2.542e+45
12.5
9.342e+44
4.6
3.476e+45
17.1
31
Au
235
237
235
235
5.233e+42
0.0
1.983e+42
0.0
7.216e+42
0.0
32
Ag
240
240
240
240
1.370e+45
6.7
3.493e+44
1.7
1.719e+45
8.4
33
Bu
244
246
244
244
34
Bg
246
253
246
246
6.396e+41
0.0
2.095e+41
0.0
8.490e+41
0.0
35
Au
255
258
262
255
36
Bg
269
269
270
269
2.884e+42
0.0
1.158e+42
0.0
4.042e+42
0.0
37
Ag
270
270
271
270
2.090e+45
10.3
8.284e+44
4.1
2.919e+45
14.3
38
Bu
272
272
272
272
39
Bg
273
273
273
273
5.241e+41
0.0
2.264e+41
0.0
7.505e+41
0.0
40
Bu
274
285
274
274
3.116e+41
0.0
1.355e+41
0.0
4.471e+41
0.0
41
Au
286
286
286
286
4.063e+43
0.2
1.738e+43
0.1
5.801e+43
0.3
42
Ag
286
287
287
286
2.057e+45
10.1
8.784e+44
4.3
2.935e+45
14.4
43
Au
293
294
293
293
44
Bg
294
295
294
294
1.298e+42
0.0
7.653e+41
0.0
2.063e+42
0.0
45
Ag
296
297
296
296
2.210e+44
1.1
9.136e+43
0.4
3.123e+44
1.5
46
Au
303
303
306
303
47
Bu
306
309
311
314
48
Ag
314
314
314
314
2.856e+44
1.4
6.965e+43
0.3
3.552e+44
1.7
49
Bg
315
315
315
315
1.021e+42
0.0
4.051e+41
0.0
1.426e+42
0.0
50
Bu
317
320
317
320
51
Au
320
324
324
324
52
Bg
324
356
333
325
4.797e+41
0.0
5.801e+41
0.0
1.060e+42
0.0
53
Au
357
360
364
357
54
Bu
364
366
366
364
55
Au
366
370
368
366
56
Bu
374
375
374
375
57
Bg
375
380
376
380
1.366e+41
0.0
1.780e+41
0.0
3.146e+41
0.0
58
Ag
380
381
380
380
2.020e+44
1.0
3.730e+43
0.2
2.393e+44
1.2
59
Au
382
382
383
382
2.121e+41
0.0
2.604e+40
0.0
2.381e+41
0.0
60
Au
383
387
385
386
2.042e+41
0.0
1.899e+41
0.0
3.942e+41
0.0
61
Ag
387
394
387
387
3.905e+44
1.9
2.040e+44
1.0
5.946e+44
2.9
62
Bg
395
395
395
395
63
Bu
396
407
396
396
64
Au
407
420
407
407
65
Bg
420
420
420
420
66
Ag
421
447
421
421
3.825e+43
0.2
3.322e+43
0.2
7.148e+43
0.4
67
Ag
490
491
490
490
4.240e+45
20.8
1.458e+45
7.2
5.698e+45
28.0
68
Bg
496
496
497
496
3.133e+41
0.0
1.475e+41
0.0
4.607e+41
0.0
69
Bu
499
500
499
499
9.280e+41
0.0
3.100e+41
0.0
1.238e+42
0.0
70
Au
503
503
503
503
5.403e+41
0.0
1.843e+41
0.0
7.246e+41
0.0
71
Au
519
520
520
519
72
Bu
520
523
521
520
73
Bg
525
525
525
525
5.243e+43
0.3
3.315e+43
0.2
8.558e+43
0.4
74
Bg
525
542
526
526
5.789e+41
0.0
6.340e+41
0.0
1.213e+42
0.0
75
Bg
542
542
542
542
1.558e+42
0.0
5.676e+41
0.0
2.126e+42
0.0
76
Au
543
546
546
543
2.926e+41
0.0
9.242e+40
0.0
3.851e+41
0.0
77
Ag
546
551
562
546
2.673e+45
13.1
9.289e+44
4.6
3.602e+45
17.7
78
Bu
562
564
564
562
79
Au
564
567
567
564
80
Bu
568
619
575
568
81
Au
707
719
719
707
82
Bu
721
753
721
730
83
Bg
753
756
753
753
7.622e+42
0.0
4.570e+42
0.0
1.219e+43
0.1
84
Ag
762
764
762
762
1.487e+46
73.0
5.499e+45
27.0
2.036e+46
100.0
85
Ag
821
821
821
821
5.995e+44
2.9
2.214e+44
1.1
8.209e+44
4.0
86
Bu
822
824
822
825
87
Au
827
827
827
827
88
Bg
828
828
828
828
89
Bg
829
830
829
829
90
Au
832
832
833
832
91
Ag
837
837
837
837
3.953e+43
0.2
8.212e+42
0.0
4.774e+43
0.2
92
Bu
839
853
839
839
93
Bg
857
858
857
857
94
Ag
861
863
861
861
8.721e+43
0.4
4.361e+43
0.2
1.308e+44
0.6
95
Au
865
868
868
865
96
Bu
873
876
873
877
97
Ag
887
887
887
887
7.651e+43
0.4
2.357e+43
0.1
1.001e+44
0.5
98
Ag
887
888
887
888
4.566e+42
0.0
1.407e+42
0.0
5.973e+42
0.0
99
Bg
896
896
896
896
100
Au
898
898
898
898
101
Au
909
910
935
910
102
Bg
936
936
941
936
7.678e+41
0.0
8.286e+41
0.0
1.596e+42
0.0
103
Ag
941
941
942
941
5.447e+43
0.3
1.397e+43
0.1
6.844e+43
0.3
104
Bu
942
943
968
945
105
Ag
1040
1040
1040
1040
2.897e+43
0.1
6.724e+42
0.0
3.569e+43
0.2
106
Bu
1040
1040
1040
1040
107
Au
1094
1094
1099
1094
108
Bg
1099
1099
1109
1099
1.916e+41
0.0
2.200e+41
0.0
4.116e+41
0.0
109
Bu
1569
1569
1569
1569
110
Ag
1569
1570
1569
1569
3.082e+43
0.2
1.268e+43
0.1
4.350e+43
0.2
111
Au
1613
1613
1614
1613
112
Bg
1614
1614
1616
1614
113
Ag
2484
2484
2484
2484
2.367e+43
0.1
7.266e+42
0.0
3.093e+43
0.2
114
Bu
2485
2486
2485
2486
115
Au
2486
2494
2507
2486
116
Bg
2507
2507
2536
2507
1.041e+42
0.0
1.238e+42
0.0
2.280e+42
0.0
117
Au
3093
3093
3102
3093
118
Bg
3102
3102
3109
3102
4.105e+41
0.0
5.032e+41
0.0
9.137e+41
0.0
119
Ag
3109
3109
3109
3109
2.137e+43
0.1
2.384e+43
0.1
4.521e+43
0.2
120
Bu
3109
3110
3118
3112
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.