-    EDENITE     -    NaCa2Mg5Si7AlO22(OH)2

 

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:  1  P1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  1  P1 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  82.56  97.24  57.79 

Cell contents: 

Number of atoms:  42 
Number of atom types:  7 
Chemical composition:  0 

Atomic positions (theoretical):

Mg:  0.0902  0.0838  0.4993 
Mg:  0.1769  0.1699  0.0046 
Mg:  0.0037  0.9973  0.0049 
Ca:  0.2821  0.2748  0.5064 
Al:  0.3637  0.8025  0.3122 
Si:  0.4633  0.8825  0.8192 
O:  0.1889  0.9817  0.2188 
O:  0.2904  0.0495  0.7321 
O:  0.1061  0.8901  0.7167 
O:  0.6091  0.8958  0.7823 
O:  0.4985  0.7843  0.1220 
O:  0.4667  0.7599  0.6353 
O:  0.3404  0.6488  0.2663 
H:  0.2093  0.7900  0.7802 
Si:  0.8074  0.3610  0.6971 
Si:  0.8868  0.4585  0.1924 
O:  0.9742  0.1957  0.7754 
O:  0.0531  0.2896  0.2753 
O:  0.8883  0.1086  0.2824 
O:  0.8795  0.6160  0.2035 
O:  0.7866  0.4808  0.8931 
O:  0.7692  0.4585  0.3938 
O:  0.6607  0.3403  0.7191 
H:  0.7820  0.2052  0.2321 
Mg:  0.9140  0.9095  0.4988 
Mg:  0.8226  0.8256  0.9959 
Ca:  0.7105  0.7276  0.4922 
Si:  0.6376  0.1944  0.6980 
Si:  0.5409  0.1166  0.1892 
O:  0.8037  0.0263  0.7800 
O:  0.7112  0.9497  0.2696 
O:  0.3863  0.1188  0.2031 
O:  0.5161  0.2142  0.8875 
O:  0.5421  0.2297  0.3961 
Si:  0.1948  0.6314  0.2947 
Si:  0.1094  0.5386  0.8036 
O:  0.0255  0.7990  0.2170 
O:  0.9436  0.7108  0.7224 
O:  0.1064  0.3862  0.7850 
O:  0.2034  0.5102  0.1090 
O:  0.2244  0.5371  0.5986 
Na:  0.5308  0.5490  0.9949 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
91
91
91
91
1.499e+38
0.2
1.278e+38
0.2
2.777e+38
0.3
5
101
101
102
103
4.652e+38
0.6
4.266e+38
0.5
8.918e+38
1.1
6
115
116
115
115
1.553e+39
1.9
2.932e+38
0.3
1.847e+39
2.2
7
120
120
121
120
5.247e+38
0.6
2.119e+38
0.3
7.365e+38
0.9
8
129
129
129
129
1.068e+38
0.1
7.991e+37
0.1
1.867e+38
0.2
9
146
146
146
146
1.072e+38
0.1
7.230e+37
0.1
1.795e+38
0.2
10
149
150
149
150
1.201e+38
0.1
4.474e+37
0.1
1.648e+38
0.2
11
150
154
150
152
5.728e+38
0.7
1.798e+38
0.2
7.526e+38
0.9
12
161
161
161
161
2.471e+38
0.3
3.398e+38
0.4
5.869e+38
0.7
13
163
164
163
165
7.614e+38
0.9
2.985e+38
0.4
1.060e+39
1.3
14
165
165
165
166
1.152e+39
1.4
3.299e+38
0.4
1.482e+39
1.8
15
174
175
175
177
4.546e+38
0.5
2.966e+38
0.4
7.512e+38
0.9
16
182
182
182
182
8.721e+38
1.0
3.834e+37
0.0
9.104e+38
1.1
17
183
183
184
183
1.048e+39
1.2
5.687e+38
0.7
1.616e+39
1.9
18
185
188
186
186
1.694e+38
0.2
2.275e+37
0.0
1.922e+38
0.2
19
189
190
190
189
2.600e+38
0.3
1.500e+38
0.2
4.100e+38
0.5
20
198
198
199
199
4.498e+38
0.5
4.302e+38
0.5
8.800e+38
1.0
21
217
217
217
217
9.654e+37
0.1
9.422e+37
0.1
1.908e+38
0.2
22
217
217
217
219
3.544e+39
4.2
1.688e+38
0.2
3.713e+39
4.4
23
226
227
227
227
8.427e+38
1.0
2.124e+38
0.3
1.055e+39
1.3
24
231
232
232
231
3.498e+38
0.4
6.522e+37
0.1
4.150e+38
0.5
25
235
238
235
235
3.281e+39
3.9
8.314e+37
0.1
3.365e+39
4.0
26
242
242
242
242
1.712e+39
2.0
2.808e+38
0.3
1.993e+39
2.4
27
243
244
244
245
1.210e+39
1.4
1.040e+38
0.1
1.314e+39
1.6
28
246
246
246
247
6.539e+38
0.8
2.229e+38
0.3
8.768e+38
1.0
29
249
249
251
250
1.068e+39
1.3
9.696e+37
0.1
1.165e+39
1.4
30
251
251
251
251
8.151e+38
1.0
4.222e+37
0.1
8.573e+38
1.0
31
257
257
258
258
8.392e+38
1.0
3.220e+38
0.4
1.161e+39
1.4
32
263
263
263
263
5.648e+38
0.7
9.578e+37
0.1
6.606e+38
0.8
33
266
266
266
266
1.175e+38
0.1
1.186e+38
0.1
2.361e+38
0.3
34
280
282
281
280
5.329e+37
0.1
4.352e+37
0.1
9.681e+37
0.1
35
288
288
289
288
3.488e+38
0.4
5.231e+37
0.1
4.011e+38
0.5
36
290
291
291
290
1.293e+38
0.2
6.856e+37
0.1
1.979e+38
0.2
37
296
296
296
296
1.056e+38
0.1
7.180e+37
0.1
1.774e+38
0.2
38
300
301
301
302
6.170e+37
0.1
9.042e+37
0.1
1.521e+38
0.2
39
305
305
305
305
1.425e+39
1.7
8.630e+37
0.1
1.511e+39
1.8
40
308
308
308
309
6.266e+38
0.7
1.647e+37
0.0
6.430e+38
0.8
41
309
309
310
309
8.911e+37
0.1
9.697e+37
0.1
1.861e+38
0.2
42
313
313
314
313
2.787e+38
0.3
1.029e+38
0.1
3.817e+38
0.5
43
316
316
317
316
1.269e+39
1.5
1.002e+38
0.1
1.369e+39
1.6
44
334
334
334
334
2.562e+38
0.3
1.971e+38
0.2
4.532e+38
0.5
45
337
337
337
337
3.101e+38
0.4
9.663e+37
0.1
4.067e+38
0.5
46
339
339
339
339
2.777e+38
0.3
3.380e+38
0.4
6.157e+38
0.7
47
340
340
340
340
3.307e+38
0.4
2.853e+38
0.3
6.160e+38
0.7
48
344
344
344
344
2.656e+38
0.3
1.088e+38
0.1
3.744e+38
0.4
49
350
351
350
350
7.006e+38
0.8
8.556e+37
0.1
7.861e+38
0.9
50
353
353
353
353
8.498e+38
1.0
7.685e+38
0.9
1.618e+39
1.9
51
357
357
357
357
6.231e+37
0.1
4.271e+37
0.1
1.050e+38
0.1
52
362
362
362
362
2.044e+38
0.2
2.485e+38
0.3
4.529e+38
0.5
53
364
364
364
364
4.918e+38
0.6
2.735e+38
0.3
7.653e+38
0.9
54
366
366
367
366
5.922e+38
0.7
2.460e+38
0.3
8.382e+38
1.0
55
368
370
369
368
1.580e+39
1.9
4.121e+38
0.5
1.992e+39
2.4
56
370
372
370
371
2.319e+38
0.3
1.260e+38
0.2
3.580e+38
0.4
57
378
380
378
383
3.922e+38
0.5
3.858e+38
0.5
7.780e+38
0.9
58
384
385
384
384
4.817e+37
0.1
1.815e+37
0.0
6.632e+37
0.1
59
393
396
394
394
3.234e+39
3.9
1.113e+38
0.1
3.346e+39
4.0
60
396
398
396
396
1.444e+39
1.7
7.967e+37
0.1
1.524e+39
1.8
61
398
399
398
399
1.400e+38
0.2
1.493e+38
0.2
2.893e+38
0.3
62
404
407
405
404
6.264e+38
0.7
3.798e+37
0.0
6.643e+38
0.8
63
408
411
408
409
7.278e+38
0.9
1.507e+38
0.2
8.785e+38
1.0
64
411
418
411
412
6.660e+38
0.8
1.300e+38
0.2
7.960e+38
0.9
65
424
424
424
424
1.224e+39
1.5
2.162e+38
0.3
1.441e+39
1.7
66
425
425
425
426
1.725e+38
0.2
8.460e+37
0.1
2.571e+38
0.3
67
430
430
430
431
1.019e+39
1.2
1.424e+38
0.2
1.161e+39
1.4
68
431
433
432
433
6.474e+38
0.8
1.564e+38
0.2
8.038e+38
1.0
69
438
438
438
438
1.252e+38
0.1
1.094e+38
0.1
2.345e+38
0.3
70
438
439
439
439
2.511e+37
0.0
1.292e+37
0.0
3.803e+37
0.0
71
446
447
451
451
2.135e+37
0.0
1.707e+37
0.0
3.842e+37
0.0
72
452
458
452
455
5.866e+37
0.1
5.748e+37
0.1
1.161e+38
0.1
73
458
461
461
461
2.777e+38
0.3
3.503e+38
0.4
6.280e+38
0.7
74
461
472
473
472
2.712e+38
0.3
1.904e+38
0.2
4.616e+38
0.5
75
473
473
473
473
3.629e+38
0.4
2.796e+38
0.3
6.425e+38
0.8
76
473
479
479
479
7.426e+37
0.1
5.992e+37
0.1
1.342e+38
0.2
77
479
483
487
487
2.889e+38
0.3
1.222e+38
0.1
4.111e+38
0.5
78
488
494
494
493
8.126e+37
0.1
1.674e+37
0.0
9.800e+37
0.1
79
495
496
498
498
8.515e+37
0.1
7.836e+37
0.1
1.635e+38
0.2
80
498
500
502
501
2.543e+37
0.0
9.069e+36
0.0
3.450e+37
0.0
81
502
507
511
511
4.929e+38
0.6
2.768e+38
0.3
7.697e+38
0.9
82
512
512
513
513
7.746e+38
0.9
1.229e+39
1.5
2.003e+39
2.4
83
513
513
516
518
5.340e+38
0.6
7.793e+38
0.9
1.313e+39
1.6
84
518
518
521
522
5.301e+38
0.6
2.082e+38
0.2
7.383e+38
0.9
85
522
522
528
524
2.712e+38
0.3
2.201e+38
0.3
4.913e+38
0.6
86
529
530
535
535
1.253e+38
0.1
1.015e+38
0.1
2.268e+38
0.3
87
537
543
556
555
7.121e+38
0.8
8.188e+38
1.0
1.531e+39
1.8
88
558
561
560
561
8.019e+38
1.0
9.184e+38
1.1
1.720e+39
2.0
89
561
563
564
578
1.122e+38
0.1
1.310e+38
0.2
2.431e+38
0.3
90
580
580
580
583
2.666e+38
0.3
2.977e+38
0.4
5.643e+38
0.7
91
595
595
599
595
2.280e+38
0.3
2.084e+38
0.2
4.364e+38
0.5
92
612
612
617
613
1.746e+39
2.1
1.974e+37
0.0
1.766e+39
2.1
93
637
638
642
637
1.627e+39
1.9
2.130e+39
2.5
3.757e+39
4.5
94
650
650
650
650
1.830e+38
0.2
1.281e+38
0.2
3.110e+38
0.4
95
654
654
662
654
3.301e+40
39.3
7.442e+37
0.1
3.308e+40
39.4
96
662
663
662
662
8.044e+38
1.0
1.036e+38
0.1
9.079e+38
1.1
97
670
671
673
670
5.269e+39
6.3
5.717e+37
0.1
5.326e+39
6.3
98
680
680
680
681
4.976e+38
0.6
4.725e+38
0.6
9.701e+38
1.2
99
704
704
704
705
1.846e+38
0.2
1.621e+38
0.2
3.467e+38
0.4
100
713
713
714
714
1.152e+39
1.4
1.918e+38
0.2
1.344e+39
1.6
101
723
723
724
723
4.479e+38
0.5
2.490e+38
0.3
6.969e+38
0.8
102
735
735
735
742
5.672e+38
0.7
6.514e+37
0.1
6.324e+38
0.8
103
858
859
858
858
4.384e+38
0.5
5.112e+38
0.6
9.496e+38
1.1
104
862
863
862
870
3.744e+38
0.4
1.511e+38
0.2
5.255e+38
0.6
105
895
895
896
897
1.797e+38
0.2
6.604e+37
0.1
2.457e+38
0.3
106
903
904
903
904
3.769e+38
0.4
3.639e+38
0.4
7.408e+38
0.9
107
904
905
905
907
2.261e+39
2.7
1.598e+38
0.2
2.421e+39
2.9
108
910
910
912
914
5.748e+37
0.1
6.024e+37
0.1
1.177e+38
0.1
109
914
924
920
920
5.609e+38
0.7
1.704e+38
0.2
7.312e+38
0.9
110
930
930
931
937
1.631e+39
1.9
4.694e+37
0.1
1.678e+39
2.0
111
939
941
941
946
4.037e+39
4.8
2.692e+38
0.3
4.306e+39
5.1
112
946
947
949
952
4.307e+38
0.5
7.274e+37
0.1
5.034e+38
0.6
113
952
955
968
971
1.531e+39
1.8
2.601e+38
0.3
1.791e+39
2.1
114
973
987
987
991
3.216e+39
3.8
6.834e+38
0.8
3.899e+39
4.6
115
991
996
1002
1002
1.699e+38
0.2
6.071e+37
0.1
2.306e+38
0.3
116
1002
1007
1004
1007
3.608e+39
4.3
1.998e+38
0.2
3.807e+39
4.5
117
1008
1018
1015
1028
2.145e+39
2.6
1.576e+38
0.2
2.303e+39
2.7
118
1028
1030
1029
1030
2.950e+39
3.5
1.390e+38
0.2
3.089e+39
3.7
119
1030
1034
1031
1034
1.103e+38
0.1
7.664e+37
0.1
1.869e+38
0.2
120
1040
1040
1044
1040
1.010e+39
1.2
9.561e+37
0.1
1.106e+39
1.3
121
1044
1047
1059
1044
4.353e+39
5.2
5.583e+38
0.7
4.911e+39
5.8
122
1060
1066
1067
1060
1.091e+40
13.0
1.809e+39
2.2
1.271e+40
15.1
123
1070
1102
1070
1071
2.015e+38
0.2
1.197e+38
0.1
3.212e+38
0.4
124
1115
1124
1136
1115
7.905e+40
94.2
4.896e+39
5.8
8.395e+40
100.0
125
3708
3708
3708
3708
1.036e+40
12.3
6.429e+38
0.8
1.101e+40
13.1
126
3717
3717
3717
3717
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: 
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Options for intensity.