-    PYROPE     -    Mg3Al2(SiO4)3

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:  230  Ia-3d 
Lattice parameters (Å):  11.4545  11.4545  11.4545 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  230  Ia-3d 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  109.47  109.47  109.47 

Cell contents: 

Number of atoms:  80 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Si:  0.2500  0.6250  0.3750 
Al:  0.0000  0.0000  0.0000 
Mg:  0.2500  0.3750  0.1250 
O:  0.7021  0.6859  0.0817 
Si:  0.3750  0.2500  0.6250 
Mg:  0.1250  0.2500  0.3750 
O:  0.0817  0.7021  0.6859 
Si:  0.7500  0.8750  0.1250 
Al:  0.5000  0.0000  0.5000 
Mg:  0.7500  0.1250  0.3750 
O:  0.1042  0.6204  0.4183 
Al:  0.0000  0.5000  0.5000 
O:  0.3958  0.8141  0.5162 
Si:  0.6250  0.7500  0.3750 
Al:  0.5000  0.0000  0.0000 
Mg:  0.3750  0.7500  0.1250 
O:  0.8796  0.3958  0.0817 
Si:  0.6250  0.3750  0.2500 
Mg:  0.3750  0.1250  0.2500 
O:  0.6859  0.0817  0.7021 
Si:  0.1250  0.7500  0.8750 
Al:  0.5000  0.5000  0.0000 
O:  0.4183  0.1042  0.6204 
O:  0.5162  0.3958  0.8141 
Si:  0.3750  0.6250  0.7500 
Al:  0.0000  0.5000  0.0000 
Mg:  0.1250  0.3750  0.7500 
O:  0.0817  0.8796  0.3958 
O:  0.7979  0.8796  0.9838 
Si:  0.8750  0.2500  0.1250 
Al:  0.5000  0.5000  0.5000 
O:  0.8141  0.7979  0.4183 
O:  0.9838  0.7979  0.8796 
O:  0.6859  0.1042  0.9838 
Si:  0.7500  0.3750  0.6250 
O:  0.1042  0.9838  0.6859 
Al:  0.0000  0.0000  0.5000 
O:  0.6204  0.7021  0.5162 
Si:  0.8750  0.1250  0.7500 
O:  0.6204  0.4183  0.1042 
O:  0.8141  0.5162  0.3958 
O:  0.3958  0.0817  0.8796 
Si:  0.1250  0.8750  0.2500 
O:  0.4183  0.8141  0.7979 
O:  0.8796  0.9838  0.7979 
O:  0.9838  0.6859  0.1042 
O:  0.5162  0.6204  0.7021 
Si:  0.2500  0.1250  0.8750 
O:  0.7979  0.4183  0.8141 
O:  0.7021  0.5162  0.6204 
Mg:  0.7500  0.6250  0.8750 
O:  0.2979  0.3141  0.9183 
Mg:  0.8750  0.7500  0.6250 
O:  0.9183  0.2979  0.3141 
Mg:  0.2500  0.8750  0.6250 
O:  0.8958  0.3796  0.5817 
O:  0.6042  0.1859  0.4838 
Mg:  0.6250  0.2500  0.8750 
O:  0.1204  0.6042  0.9183 
Mg:  0.6250  0.8750  0.7500 
O:  0.3141  0.9183  0.2979 
O:  0.5817  0.8958  0.3796 
O:  0.4838  0.6042  0.1859 
Mg:  0.8750  0.6250  0.2500 
O:  0.9183  0.1204  0.6042 
O:  0.2021  0.1204  0.0162 
O:  0.1859  0.2021  0.5817 
O:  0.0162  0.2021  0.1204 
O:  0.3141  0.8958  0.0162 
O:  0.8958  0.0162  0.3141 
O:  0.3796  0.2979  0.4838 
O:  0.3796  0.5817  0.8958 
O:  0.1859  0.4838  0.6042 
O:  0.6042  0.9183  0.1204 
O:  0.5817  0.1859  0.2021 
O:  0.1204  0.0162  0.2021 
O:  0.0162  0.3141  0.8958 
O:  0.4838  0.3796  0.2979 
O:  0.2021  0.5817  0.1859 
O:  0.2979  0.4838  0.3796 
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
T1u
0
0
0
0
2
T1u
0
0
0
0
3
T1u
0
0
0
0
4
T2g
68
68
68
68
7.569e+36
0.0
1.041e+37
0.0
1.798e+37
0.0
5
T2g
68
68
68
68
7.470e+36
0.0
1.027e+37
0.0
1.774e+37
0.0
6
T2g
68
68
68
68
7.924e+36
0.0
1.090e+37
0.0
1.882e+37
0.0
7
T2u
81
81
81
81
8
T2u
81
81
81
81
9
T2u
81
81
81
81
10
T1u
94
94
94
94
11
T1u
94
94
94
94
12
T1u
94
119
119
119
13
T1g
125
125
125
125
14
T1g
125
125
125
125
15
T1g
125
125
125
125
16
T1u
129
129
129
129
17
T1u
129
129
129
129
18
T1u
129
129
129
129
19
A2u
129
131
131
131
20
T1g
150
150
150
150
21
T1g
150
150
150
150
22
T1g
150
150
150
150
23
T2g
158
158
158
158
1.161e+37
0.0
1.362e+37
0.0
2.523e+37
0.0
24
T2g
158
158
158
158
1.162e+37
0.0
1.958e+37
0.0
3.120e+37
0.0
25
T2g
158
158
158
158
1.129e+37
0.0
1.231e+37
0.0
2.361e+37
0.0
26
T1u
169
169
169
169
27
T1u
169
169
169
169
28
T1u
169
184
184
184
29
T1g
184
184
184
184
30
T1g
184
184
184
184
31
T1g
184
191
191
191
32
T2g
191
191
191
191
1.148e+38
0.2
1.716e+38
0.3
2.864e+38
0.5
33
T2g
191
191
191
191
1.148e+38
0.2
1.124e+38
0.2
2.272e+38
0.4
34
T2g
191
194
194
194
1.147e+38
0.2
1.898e+38
0.3
3.045e+38
0.5
35
T2u
194
194
194
194
36
T2u
194
194
194
194
37
T2u
194
195
195
195
38
Eg
199
199
199
199
4.540e+37
0.1
3.405e+37
0.1
7.945e+37
0.1
39
Eg
199
199
199
199
4.540e+37
0.1
3.405e+37
0.1
7.945e+37
0.1
40
Eu
200
200
200
200
41
Eu
200
200
200
200
42
T1u
202
202
202
202
43
T1u
202
202
202
202
44
T1u
202
202
202
202
45
T2u
208
208
208
208
46
T2u
208
208
208
208
47
T2u
208
208
208
208
48
A2g
225
225
225
225
49
T1u
247
247
247
247
50
T1u
247
247
247
247
51
T1u
247
249
249
249
52
T2g
249
249
249
249
5.197e+37
0.1
6.593e+37
0.1
1.179e+38
0.2
53
T2g
249
249
249
249
5.198e+37
0.1
8.518e+37
0.1
1.372e+38
0.2
54
T2g
249
251
251
251
5.166e+37
0.1
6.017e+37
0.1
1.118e+38
0.2
55
T2u
255
255
255
255
56
T2u
255
255
255
255
57
T2u
255
255
255
255
58
T1g
260
260
260
260
59
T1g
260
260
260
260
60
T1g
260
260
260
260
61
T2u
272
272
272
272
62
T2u
272
272
272
272
63
T2u
272
272
272
272
64
T1g
272
272
272
272
65
T1g
272
272
272
272
66
T1g
272
272
272
272
67
Eu
281
281
281
281
68
Eu
281
281
281
281
69
Eg
286
286
286
286
1.150e+38
0.2
8.623e+37
0.1
2.012e+38
0.3
70
Eg
286
286
286
286
1.150e+38
0.2
8.623e+37
0.1
2.012e+38
0.3
71
A2g
287
287
287
287
72
A2u
290
290
290
290
73
A1u
291
291
291
291
74
T2g
303
303
303
303
1.083e+38
0.2
1.555e+38
0.2
2.637e+38
0.4
75
T2g
303
303
303
303
1.083e+38
0.2
1.480e+38
0.2
2.562e+38
0.4
76
T2g
303
303
303
303
1.082e+38
0.2
1.436e+38
0.2
2.519e+38
0.4
77
T1g
306
306
306
306
78
T1g
306
306
306
306
79
T1g
306
306
306
306
80
T1u
315
315
315
315
81
T1u
315
315
315
315
82
T1u
315
317
317
317
83
Eg
317
317
317
317
1.406e+38
0.2
1.054e+38
0.2
2.460e+38
0.4
84
Eg
317
319
319
319
1.406e+38
0.2
1.054e+38
0.2
2.460e+38
0.4
85
T2u
319
319
319
319
86
T2u
319
319
319
319
87
T2u
319
327
327
327
88
T2u
327
327
327
327
89
T2u
327
327
327
327
90
T2u
327
329
329
329
91
Eu
329
329
329
329
92
Eu
329
329
329
329
93
T2g
332
332
332
332
1.906e+38
0.3
2.697e+38
0.4
4.603e+38
0.7
94
T2g
332
332
332
332
1.905e+38
0.3
2.543e+38
0.4
4.449e+38
0.7
95
T2g
332
332
332
332
1.905e+38
0.3
2.620e+38
0.4
4.525e+38
0.7
96
T1u
334
334
334
334
97
T1u
334
334
334
334
98
T1u
334
334
334
334
99
A1g
334
334
334
334
1.002e+40
15.9
1.149e+27
0.0
1.002e+40
15.9
100
T1g
334
334
334
334
101
T1g
334
334
334
334
102
T1g
334
337
337
337
103
Eu
353
353
353
353
104
Eu
353
353
353
353
105
A1u
356
356
356
356
106
Eg
356
356
356
356
1.390e+37
0.0
1.039e+37
0.0
2.428e+37
0.0
107
Eg
356
356
356
356
1.393e+37
0.0
1.044e+37
0.0
2.437e+37
0.0
108
T2g
360
360
360
360
2.909e+38
0.5
2.756e+38
0.4
5.665e+38
0.9
109
T2g
360
360
360
360
2.909e+38
0.5
4.908e+38
0.8
7.817e+38
1.2
110
T2g
360
360
360
360
2.909e+38
0.5
4.335e+38
0.7
7.244e+38
1.1
111
T1u
362
362
362
362
112
T1u
362
362
362
362
113
T1u
362
364
364
364
114
T1g
364
364
364
364
115
T1g
364
364
364
364
116
T1g
364
374
374
374
117
A2u
376
376
376
376
118
T2u
379
379
379
379
119
T2u
379
379
379
379
120
T2u
379
379
379
379
121
T1u
401
401
401
401
122
T1u
401
401
401
401
123
T1u
401
404
404
404
124
Eu
413
413
413
413
125
Eu
413
413
413
413
126
A2g
423
423
423
423
127
T2u
427
427
427
427
128
T2u
427
427
427
427
129
T2u
427
427
427
427
130
T1u
432
432
432
432
131
T1u
432
432
432
432
132
T1u
432
439
439
439
133
A1u
439
452
452
452
134
T1u
454
454
454
454
135
T1u
454
454
454
454
136
T1u
454
454
454
454
137
T1g
454
454
454
454
138
T1g
454
454
454
454
139
T1g
454
465
465
465
140
T2g
465
465
465
465
2.893e+38
0.5
4.875e+38
0.8
7.768e+38
1.2
141
T2g
465
465
465
465
2.893e+38
0.5
3.229e+38
0.5
6.122e+38
1.0
142
T2g
465
475
475
475
2.892e+38
0.5
3.792e+38
0.6
6.683e+38
1.1
143
Eu
475
475
475
475
144
Eu
475
476
476
476
145
T2u
476
476
476
476
146
T2u
476
476
476
476
147
T2u
476
483
483
483
148
T1g
483
483
483
483
149
T1g
483
483
483
483
150
T1g
483
491
491
491
151
A2u
491
493
493
493
152
T2g
493
493
493
493
3.125e+38
0.5
4.941e+38
0.8
8.066e+38
1.3
153
T2g
493
493
493
493
3.125e+38
0.5
3.227e+38
0.5
6.352e+38
1.0
154
T2g
493
495
495
495
3.125e+38
0.5
4.724e+38
0.7
7.850e+38
1.2
155
Eg
495
495
495
495
6.408e+37
0.1
4.805e+37
0.1
1.121e+38
0.2
156
Eg
495
501
501
501
6.409e+37
0.1
4.807e+37
0.1
1.122e+38
0.2
157
T2u
504
504
504
504
158
T2u
504
504
504
504
159
T2u
504
504
504
504
160
T1u
506
506
506
506
161
T1u
506
506
506
506
162
T1u
506
526
526
526
163
Eu
526
526
526
526
164
Eu
526
532
532
532
165
A1g
532
532
532
532
9.721e+39
15.4
6.952e+26
0.0
9.721e+39
15.4
166
T1g
550
550
550
550
167
T1g
550
550
550
550
168
T1g
550
550
550
550
169
T1u
550
550
550
550
170
T1u
550
550
550
550
171
T1u
550
565
565
565
172
A2g
565
571
571
571
173
T2g
571
571
571
571
3.250e+37
0.1
4.357e+37
0.1
7.606e+37
0.1
174
T2g
571
571
571
571
3.247e+37
0.1
4.860e+37
0.1
8.107e+37
0.1
175
T2g
571
586
586
586
3.249e+37
0.1
4.220e+37
0.1
7.469e+37
0.1
176
T2u
601
601
601
601
177
T2u
601
601
601
601
178
T2u
601
601
601
601
179
Eg
610
610
610
610
180
Eg
610
610
610
610
181
T2u
618
618
618
618
182
T2u
618
618
618
618
183
T2u
618
618
618
618
184
T2g
620
620
620
620
4.752e+38
0.8
6.533e+38
1.0
1.129e+39
1.8
185
T2g
620
620
620
620
4.752e+38
0.8
5.445e+38
0.9
1.020e+39
1.6
186
T2g
620
620
620
620
4.753e+38
0.8
7.624e+38
1.2
1.238e+39
2.0
187
Eu
633
633
633
633
188
Eu
633
633
633
633
189
T1u
641
641
641
641
190
T1u
641
641
641
641
191
T1u
641
642
642
642
192
A1u
679
679
679
679
193
T1g
815
815
815
815
194
T1g
815
815
815
815
195
T1g
815
815
815
815
196
Eg
828
828
828
828
2.388e+38
0.4
1.791e+38
0.3
4.180e+38
0.7
197
Eg
828
828
828
828
2.388e+38
0.4
1.791e+38
0.3
4.180e+38
0.7
198
T2g
830
830
830
830
2.567e+39
4.1
3.475e+39
5.5
6.042e+39
9.6
199
T2g
830
830
830
830
2.567e+39
4.1
4.298e+39
6.8
6.866e+39
10.9
200
T2g
830
830
830
830
2.567e+39
4.1
2.817e+39
4.5
5.384e+39
8.5
201
T1u
835
835
835
835
202
T1u
835
835
835
835
203
T1u
835
836
836
836
204
T2u
836
836
836
836
205
T2u
836
836
836
836
206
T2u
836
848
848
848
207
T1g
848
848
848
848
208
T1g
848
848
848
848
209
T1g
848
854
854
854
210
T2g
864
864
864
864
2.469e+38
0.4
2.660e+38
0.4
5.129e+38
0.8
211
T2g
864
864
864
864
2.469e+38
0.4
4.014e+38
0.6
6.483e+38
1.0
212
T2g
864
864
864
864
2.469e+38
0.4
3.511e+38
0.6
5.980e+38
0.9
213
T1u
864
864
864
864
214
T1u
864
864
864
864
215
T1u
864
868
868
868
216
A2u
868
871
871
871
217
Eu
871
871
871
871
218
Eu
871
874
874
874
219
T2u
874
874
874
874
220
T2u
874
874
874
874
221
T2u
874
885
885
885
222
A1g
885
900
900
900
6.316e+40
100.0
1.173e+27
0.0
6.316e+40
100.0
223
Eu
900
900
900
900
224
Eu
900
901
901
901
225
Eg
901
901
901
901
1.240e+38
0.2
9.302e+37
0.1
2.171e+38
0.3
226
Eg
901
905
905
905
1.240e+38
0.2
9.302e+37
0.1
2.171e+38
0.3
227
T2u
916
916
916
916
228
T2u
916
916
916
916
229
T2u
916
916
916
916
230
T1u
934
934
934
934
231
T1u
934
934
934
934
232
T1u
934
935
935
935
233
T1g
935
935
935
935
234
T1g
935
935
935
935
235
T1g
935
989
989
989
236
A2g
989
1005
1005
1005
237
A1u
1005
1015
1015
1015
238
T2g
1026
1026
1026
1026
1.129e+39
1.8
1.375e+39
2.2
2.505e+39
4.0
239
T2g
1026
1026
1026
1026
1.129e+39
1.8
1.855e+39
2.9
2.984e+39
4.7
240
T2g
1026
1026
1026
1026
1.129e+39
1.8
1.429e+39
2.3
2.558e+39
4.1
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.