-    STRINGHAMITE     -    CaCuSiO4H2O

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:  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):  5.0308  15.9823  5.3582 
Angles (°):  90  101.22  90 

Cell contents: 

Number of atoms:  40 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.6495  0.1764  0.3533 
Cu:  0.0000  0.0000  0.5000 
Cu:  0.5000  0.0000  1.0000 
Si:  0.9860  0.1112  0.9733 
O:  0.9109  0.2060  0.0352 
O:  0.8618  0.0876  0.6799 
O:  0.3158  0.1035  0.0379 
O:  0.8408  0.0524  0.1668 
O:  0.3603  0.2108  0.6470 
H:  0.3519  0.3314  0.2832 
H:  0.1747  0.2592  0.1036 
Ca:  0.3505  0.6764  0.1467 
Cu:  0.0000  0.5000  1.0000 
Cu:  0.5000  0.5000  0.5000 
Si:  0.0140  0.6112  0.5267 
O:  0.0891  0.7060  0.4648 
O:  0.1382  0.5876  0.8201 
O:  0.6842  0.6035  0.4621 
O:  0.1592  0.5524  0.3332 
O:  0.6397  0.7108  0.8530 
H:  0.6481  0.8314  0.2168 
H:  0.8253  0.7592  0.3964 
Ca:  0.3505  0.8236  0.6467 
Si:  0.0140  0.8888  0.0267 
O:  0.0891  0.7940  0.9648 
O:  0.1382  0.9124  0.3201 
O:  0.6842  0.8965  0.9621 
O:  0.1592  0.9476  0.8332 
O:  0.6397  0.7892  0.3530 
H:  0.6481  0.6686  0.7168 
H:  0.8253  0.7408  0.8964 
Ca:  0.6495  0.3236  0.8533 
Si:  0.9860  0.3888  0.4733 
O:  0.9109  0.2940  0.5352 
O:  0.8618  0.4124  0.1799 
O:  0.3158  0.3965  0.5379 
O:  0.8408  0.4476  0.6668 
O:  0.3603  0.2892  0.1470 
H:  0.3519  0.1686  0.7832 
H:  0.1747  0.2408  0.6036 
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
Au
73
73
73
73
1.940e+41
0.0
1.031e+41
0.0
2.972e+41
0.0
5
Ag
79
79
79
79
6.407e+44
4.8
3.305e+44
2.5
9.712e+44
7.2
6
Au
81
81
82
81
4.560e+42
0.0
2.478e+42
0.0
7.039e+42
0.1
7
Bu
82
85
82
89
3.764e+41
0.0
2.046e+41
0.0
5.809e+41
0.0
8
Ag
89
89
89
93
1.818e+44
1.4
2.251e+44
1.7
4.068e+44
3.0
9
Bg
100
103
100
101
2.205e+41
0.0
2.201e+41
0.0
4.406e+41
0.0
10
Bu
106
110
106
112
11
Au
114
115
114
114
8.004e+40
0.0
6.135e+40
0.0
1.414e+41
0.0
12
Bu
117
118
117
124
13
Au
130
131
131
131
4.371e+41
0.0
1.798e+41
0.0
6.169e+41
0.0
14
Bu
148
148
148
148
1.147e+41
0.0
4.049e+40
0.0
1.552e+41
0.0
15
Au
148
148
150
148
16
Bg
159
160
159
159
2.062e+41
0.0
1.381e+41
0.0
3.442e+41
0.0
17
Bg
162
165
162
164
2.095e+41
0.0
1.545e+41
0.0
3.640e+41
0.0
18
Bu
167
167
167
168
19
Ag
179
180
179
180
3.964e+45
29.5
2.052e+45
15.3
6.016e+45
44.8
20
Bg
190
190
190
190
7.891e+41
0.0
6.890e+41
0.0
1.478e+42
0.0
21
Bu
193
195
193
194
22
Au
199
199
199
199
1.063e+41
0.0
3.107e+40
0.0
1.374e+41
0.0
23
Au
208
208
210
208
24
Au
215
215
217
215
7.604e+41
0.0
1.633e+41
0.0
9.236e+41
0.0
25
Ag
217
217
219
217
4.536e+43
0.3
3.947e+43
0.3
8.483e+43
0.6
26
Ag
223
223
223
223
6.226e+45
46.4
1.792e+45
13.4
8.018e+45
59.7
27
Bu
223
223
223
223
2.155e+44
1.6
6.224e+43
0.5
2.778e+44
2.1
28
Ag
229
230
229
230
8.377e+44
6.2
6.582e+44
4.9
1.496e+45
11.1
29
Bu
231
231
231
231
1.123e+41
0.0
1.298e+41
0.0
2.421e+41
0.0
30
Bg
233
233
233
233
1.618e+42
0.0
1.274e+42
0.0
2.891e+42
0.0
31
Au
235
236
236
236
4.173e+41
0.0
4.023e+41
0.0
8.196e+41
0.0
32
Ag
237
237
237
237
9.262e+44
6.9
1.139e+45
8.5
2.065e+45
15.4
33
Bu
238
238
238
239
5.709e+41
0.0
4.616e+41
0.0
1.032e+42
0.0
34
Au
248
248
256
248
35
Bg
256
259
256
259
1.308e+42
0.0
7.135e+41
0.0
2.021e+42
0.0
36
Bu
266
266
266
266
1.075e+42
0.0
5.061e+41
0.0
1.581e+42
0.0
37
Bg
266
266
266
266
2.140e+42
0.0
2.047e+42
0.0
4.187e+42
0.0
38
Ag
269
271
269
271
1.684e+45
12.5
8.095e+44
6.0
2.493e+45
18.6
39
Bg
271
272
271
273
9.544e+42
0.1
6.012e+42
0.0
1.556e+43
0.1
40
Bu
273
276
273
275
41
Ag
278
278
278
278
2.764e+43
0.2
1.815e+43
0.1
4.579e+43
0.3
42
Au
279
283
281
284
8.663e+41
0.0
6.272e+41
0.0
1.494e+42
0.0
43
Au
291
291
291
291
44
Ag
296
298
296
298
9.834e+45
73.3
3.586e+45
26.7
1.342e+46
100.0
45
Bg
298
299
298
298
2.219e+42
0.0
2.209e+42
0.0
4.428e+42
0.0
46
Au
300
300
301
300
6.903e+42
0.1
2.553e+42
0.0
9.455e+42
0.1
47
Bu
303
303
303
305
1.187e+42
0.0
4.324e+41
0.0
1.619e+42
0.0
48
Au
316
316
317
316
49
Bg
317
318
318
318
8.001e+41
0.0
9.413e+41
0.0
1.741e+42
0.0
50
Ag
318
319
319
319
1.110e+45
8.3
5.671e+44
4.2
1.677e+45
12.5
51
Bu
319
321
324
320
2.175e+41
0.0
9.706e+40
0.0
3.145e+41
0.0
52
Bg
324
346
337
341
7.118e+41
0.0
6.556e+41
0.0
1.367e+42
0.0
53
Au
350
351
353
351
54
Bu
355
357
355
355
55
Au
365
365
367
365
56
Bu
373
373
373
374
57
Au
375
375
377
375
58
Ag
377
378
380
378
1.495e+44
1.1
2.048e+44
1.5
3.544e+44
2.6
59
Bg
380
381
381
381
7.282e+41
0.0
1.068e+42
0.0
1.796e+42
0.0
60
Bu
382
382
382
382
2.039e+41
0.0
1.072e+41
0.0
3.110e+41
0.0
61
Ag
386
387
386
387
8.137e+44
6.1
3.758e+44
2.8
1.189e+45
8.9
62
Bg
389
396
389
394
2.218e+41
0.0
1.456e+41
0.0
3.674e+41
0.0
63
Bu
397
400
397
400
64
Au
409
409
409
409
65
Bg
417
418
417
418
5.129e+41
0.0
3.777e+41
0.0
8.906e+41
0.0
66
Ag
419
424
419
423
1.963e+45
14.6
7.612e+44
5.7
2.724e+45
20.3
67
Ag
491
491
491
491
1.917e+45
14.3
6.589e+44
4.9
2.576e+45
19.2
68
Bu
495
495
495
496
5.579e+41
0.0
1.801e+41
0.0
7.380e+41
0.0
69
Bg
499
500
499
499
4.599e+41
0.0
7.170e+41
0.0
1.177e+42
0.0
70
Au
500
501
500
500
1.442e+41
0.0
4.370e+40
0.0
1.879e+41
0.0
71
Au
526
526
526
526
6.745e+41
0.0
8.286e+41
0.0
1.503e+42
0.0
72
Bu
526
526
527
526
1.196e+42
0.0
1.408e+42
0.0
2.603e+42
0.0
73
Ag
528
530
528
530
8.836e+44
6.6
9.935e+44
7.4
1.877e+45
14.0
74
Bg
531
541
531
541
9.502e+41
0.0
1.249e+42
0.0
2.199e+42
0.0
75
Au
541
543
543
543
76
Ag
543
543
543
543
1.260e+45
9.4
4.465e+44
3.3
1.707e+45
12.7
77
Bg
543
561
563
563
8.423e+41
0.0
4.849e+41
0.0
1.327e+42
0.0
78
Bu
563
565
565
565
79
Au
565
565
565
565
80
Bu
565
673
566
643
81
Au
705
710
720
705
82
Bu
721
757
721
758
83
Bg
759
762
759
762
5.505e+42
0.0
7.667e+42
0.1
1.317e+43
0.1
84
Ag
763
810
763
811
8.311e+44
6.2
4.130e+44
3.1
1.244e+45
9.3
85
Bg
820
821
820
821
1.079e+41
0.0
6.932e+40
0.0
1.773e+41
0.0
86
Ag
821
822
821
822
6.836e+44
5.1
2.640e+44
2.0
9.476e+44
7.1
87
Bu
823
825
823
825
88
Bg
825
825
826
825
89
Au
826
829
826
829
90
Au
829
835
831
835
91
Ag
839
839
839
840
1.502e+45
11.2
5.805e+44
4.3
2.082e+45
15.5
92
Bu
840
847
840
845
93
Bg
857
859
857
859
3.007e+41
0.0
3.991e+41
0.0
6.998e+41
0.0
94
Ag
860
866
860
866
6.201e+44
4.6
4.310e+44
3.2
1.051e+45
7.8
95
Au
867
869
868
871
96
Bu
872
887
872
884
97
Ag
888
888
888
888
1.754e+45
13.1
7.227e+44
5.4
2.476e+45
18.5
98
Bu
888
902
888
903
2.521e+44
1.9
1.037e+44
0.8
3.558e+44
2.7
99
Au
903
905
905
904
100
Bg
905
906
905
906
1.062e+41
0.0
1.330e+41
0.0
2.392e+41
0.0
101
Au
906
936
937
916
102
Ag
937
938
938
937
2.619e+44
2.0
6.404e+43
0.5
3.259e+44
2.4
103
Bu
938
940
941
941
104
Bg
941
1017
958
944
1.562e+41
0.0
1.424e+41
0.0
2.986e+41
0.0
105
Ag
1021
1021
1021
1021
1.437e+44
1.1
1.897e+44
1.4
3.334e+44
2.5
106
Bu
1021
1073
1021
1022
6.105e+42
0.0
8.049e+42
0.1
1.415e+43
0.1
107
Au
1077
1078
1091
1077
108
Bg
1091
1092
1093
1091
1.741e+42
0.0
2.655e+42
0.0
4.396e+42
0.0
109
Bu
1566
1566
1566
1566
1.699e+42
0.0
7.515e+41
0.0
2.451e+42
0.0
110
Ag
1566
1568
1566
1567
6.499e+43
0.5
2.876e+43
0.2
9.375e+43
0.7
111
Au
1611
1611
1614
1611
112
Bg
1614
1614
1614
1614
3.033e+41
0.0
4.790e+41
0.0
7.823e+41
0.0
113
Au
2504
2504
2505
2504
114
Bu
2505
2505
2505
2505
115
Ag
2505
2522
2536
2505
4.252e+43
0.3
4.751e+43
0.4
9.003e+43
0.7
116
Bg
2536
2536
2551
2536
1.143e+42
0.0
1.791e+42
0.0
2.934e+42
0.0
117
Au
3074
3074
3088
3074
118
Bg
3088
3088
3090
3088
5.603e+41
0.0
7.841e+41
0.0
1.344e+42
0.0
119
Ag
3090
3090
3091
3090
1.794e+43
0.1
2.480e+42
0.0
2.042e+43
0.2
120
Bu
3091
3093
3100
3092
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.