-    GROSSULAR     -    Ca3Al2(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):  11.8063  11.8063  11.8063 
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 
Ca:  0.2500  0.3750  0.1250 
O:  0.6950  0.6897  0.0838 
Si:  0.3750  0.2500  0.6250 
Ca:  0.1250  0.2500  0.3750 
O:  0.0838  0.6950  0.6897 
Si:  0.7500  0.8750  0.1250 
Al:  0.5000  0.0000  0.5000 
Ca:  0.7500  0.1250  0.3750 
O:  0.1059  0.6113  0.4162 
Al:  0.0000  0.5000  0.5000 
O:  0.3941  0.8103  0.5053 
Si:  0.6250  0.7500  0.3750 
Al:  0.5000  0.0000  0.0000 
Ca:  0.3750  0.7500  0.1250 
O:  0.8887  0.3941  0.0838 
Si:  0.6250  0.3750  0.2500 
Ca:  0.3750  0.1250  0.2500 
O:  0.6897  0.0838  0.6950 
Si:  0.1250  0.7500  0.8750 
Al:  0.5000  0.5000  0.0000 
O:  0.4162  0.1059  0.6113 
O:  0.5053  0.3941  0.8103 
Si:  0.3750  0.6250  0.7500 
Al:  0.0000  0.5000  0.0000 
Ca:  0.1250  0.3750  0.7500 
O:  0.0838  0.8887  0.3941 
O:  0.8050  0.8887  0.9947 
Si:  0.8750  0.2500  0.1250 
Al:  0.5000  0.5000  0.5000 
O:  0.8103  0.8050  0.4162 
O:  0.9947  0.8050  0.8887 
O:  0.6897  0.1059  0.9947 
Si:  0.7500  0.3750  0.6250 
O:  0.1059  0.9947  0.6897 
Al:  0.0000  0.0000  0.5000 
O:  0.6113  0.6950  0.5053 
Si:  0.8750  0.1250  0.7500 
O:  0.6113  0.4162  0.1059 
O:  0.8103  0.5053  0.3941 
O:  0.3941  0.0838  0.8887 
Si:  0.1250  0.8750  0.2500 
O:  0.4162  0.8103  0.8050 
O:  0.8887  0.9947  0.8050 
O:  0.9947  0.6897  0.1059 
O:  0.5053  0.6113  0.6950 
Si:  0.2500  0.1250  0.8750 
O:  0.8050  0.4162  0.8103 
O:  0.6950  0.5053  0.6113 
Ca:  0.7500  0.6250  0.8750 
O:  0.3050  0.3103  0.9162 
Ca:  0.8750  0.7500  0.6250 
O:  0.9162  0.3050  0.3103 
Ca:  0.2500  0.8750  0.6250 
O:  0.8941  0.3887  0.5838 
O:  0.6059  0.1897  0.4947 
Ca:  0.6250  0.2500  0.8750 
O:  0.1113  0.6059  0.9162 
Ca:  0.6250  0.8750  0.7500 
O:  0.3103  0.9162  0.3050 
O:  0.5838  0.8941  0.3887 
O:  0.4947  0.6059  0.1897 
Ca:  0.8750  0.6250  0.2500 
O:  0.9162  0.1113  0.6059 
O:  0.1950  0.1113  0.0053 
O:  0.1897  0.1950  0.5838 
O:  0.0053  0.1950  0.1113 
O:  0.3103  0.8941  0.0053 
O:  0.8941  0.0053  0.3103 
O:  0.3887  0.3050  0.4947 
O:  0.3887  0.5838  0.8941 
O:  0.1897  0.4947  0.6059 
O:  0.6059  0.9162  0.1113 
O:  0.5838  0.1897  0.1950 
O:  0.1113  0.0053  0.1950 
O:  0.0053  0.3103  0.8941 
O:  0.4947  0.3887  0.3050 
O:  0.1950  0.5838  0.1897 
O:  0.3050  0.4947  0.3887 
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
T1u
156
156
156
156
5
T1u
156
156
156
156
6
T1u
156
157
157
157
7
T2u
157
157
157
157
8
T2u
157
157
157
157
9
T2u
157
157
157
157
10
Eg
177
177
177
177
2.819e+38
0.5
2.114e+38
0.4
4.933e+38
1.0
11
Eg
177
177
177
177
2.819e+38
0.5
2.114e+38
0.4
4.933e+38
1.0
12
T2g
184
184
184
184
13
T2g
184
184
184
184
14
T2g
184
184
184
184
15
T1u
185
185
185
185
16
T1u
185
185
185
185
17
T1u
185
187
187
187
18
T1g
187
187
187
187
19
T1g
187
187
187
187
20
T1g
187
189
189
189
21
T2u
190
190
190
190
22
T2u
190
190
190
190
23
T2u
190
190
190
190
24
T1g
194
194
194
194
25
T1g
194
194
194
194
26
T1g
194
194
194
194
27
A2g
197
197
197
197
28
A2u
197
197
197
197
29
T1u
203
203
203
203
30
T1u
203
203
203
203
31
T1u
203
204
204
204
32
T1g
233
233
233
233
33
T1g
233
233
233
233
34
T1g
233
233
233
233
35
Eu
234
234
234
234
36
Eu
234
234
234
234
37
T1u
242
242
242
242
38
T1u
242
242
242
242
39
T1u
242
244
244
244
40
T2g
244
244
244
244
1.079e+38
0.2
1.512e+38
0.3
2.590e+38
0.5
41
T2g
244
244
244
244
1.079e+38
0.2
1.814e+38
0.4
2.893e+38
0.6
42
T2g
244
247
247
247
1.078e+38
0.2
1.148e+38
0.2
2.226e+38
0.4
43
T2g
250
250
250
250
1.653e+38
0.3
1.992e+38
0.4
3.645e+38
0.7
44
T2g
250
250
250
250
1.653e+38
0.3
2.691e+38
0.5
4.344e+38
0.8
45
T2g
250
250
250
250
1.653e+38
0.3
2.136e+38
0.4
3.790e+38
0.7
46
T2u
252
252
252
252
47
T2u
252
252
252
252
48
T2u
252
252
252
252
49
T2g
279
279
279
279
3.700e+38
0.7
5.243e+38
1.0
8.943e+38
1.7
50
T2g
279
279
279
279
3.701e+38
0.7
6.192e+38
1.2
9.893e+38
1.9
51
T2g
279
279
279
279
3.697e+38
0.7
3.957e+38
0.8
7.654e+38
1.5
52
T1g
286
286
286
286
53
T1g
286
286
286
286
54
T1g
286
286
286
286
55
T2u
295
295
295
295
56
T2u
295
295
295
295
57
T2u
295
295
295
295
58
A2u
296
296
296
296
59
A1u
298
298
298
298
60
Eu
302
302
302
302
61
Eu
302
302
302
302
62
T1g
302
302
302
302
63
T1g
302
302
302
302
64
T1g
302
302
302
302
65
T1u
309
309
309
309
66
T1u
309
309
309
309
67
T1u
309
312
312
312
68
Eg
319
319
319
319
4.696e+37
0.1
3.522e+37
0.1
8.218e+37
0.2
69
Eg
319
319
319
319
4.696e+37
0.1
3.522e+37
0.1
8.218e+37
0.2
70
T2u
325
325
325
325
71
T2u
325
325
325
325
72
T2u
325
325
325
325
73
Eu
326
326
326
326
74
Eu
326
326
326
326
75
T2u
330
330
330
330
76
T2u
330
330
330
330
77
T2u
330
330
330
330
78
T1g
337
337
337
337
79
T1g
337
337
337
337
80
T1g
337
337
337
337
81
T2g
338
338
338
338
8.981e+37
0.2
9.927e+37
0.2
1.891e+38
0.4
82
T2g
338
338
338
338
8.981e+37
0.2
1.348e+38
0.3
2.246e+38
0.4
83
T2g
338
338
338
338
8.961e+37
0.2
1.341e+38
0.3
2.237e+38
0.4
84
T2g
345
345
345
345
5.093e+36
0.0
7.003e+36
0.0
1.210e+37
0.0
85
T2g
345
345
345
345
4.920e+36
0.0
6.765e+36
0.0
1.169e+37
0.0
86
T2g
345
345
345
345
5.076e+36
0.0
6.979e+36
0.0
1.206e+37
0.0
87
T1u
354
354
354
354
88
T1u
354
354
354
354
89
T1u
354
354
354
354
90
T2u
355
355
355
355
91
T2u
355
355
355
355
92
T2u
355
355
355
355
93
Eg
372
372
372
372
5.655e+38
1.1
4.241e+38
0.8
9.896e+38
1.9
94
Eg
372
372
372
372
5.655e+38
1.1
4.241e+38
0.8
9.896e+38
1.9
95
A1g
374
374
374
374
1.392e+40
26.9
6.448e+29
0.0
1.392e+40
26.9
96
A1u
380
380
380
380
97
T1u
390
390
390
390
98
T1u
390
390
390
390
99
T1u
390
391
391
391
100
T1g
391
391
391
391
101
T1g
391
391
391
391
102
T1g
391
392
392
392
103
T2g
392
392
392
392
9.799e+36
0.0
1.347e+37
0.0
2.327e+37
0.0
104
T2g
392
392
392
392
9.802e+36
0.0
1.348e+37
0.0
2.328e+37
0.0
105
T2g
392
396
396
396
9.937e+36
0.0
1.366e+37
0.0
2.360e+37
0.0
106
Eu
396
396
396
396
107
Eu
396
407
407
407
108
A2g
407
409
409
409
109
T2u
412
412
412
412
110
T2u
412
412
412
412
111
T2u
412
412
412
412
112
T1u
413
413
413
413
113
T1u
413
413
413
413
114
T1u
413
413
413
413
115
Eu
414
414
414
414
116
Eu
414
414
414
414
117
T1u
416
416
416
416
118
T1u
416
416
416
416
119
T1u
416
419
419
419
120
T2u
432
432
432
432
121
T2u
432
432
432
432
122
T2u
432
432
432
432
123
T1g
433
433
433
433
124
T1g
433
433
433
433
125
T1g
433
433
433
433
126
Eg
438
438
438
438
3.240e+38
0.6
2.430e+38
0.5
5.670e+38
1.1
127
Eg
438
438
438
438
3.240e+38
0.6
2.430e+38
0.5
5.670e+38
1.1
128
A2g
441
441
441
441
129
Eu
448
448
448
448
130
Eu
448
448
448
448
131
T1u
450
450
450
450
132
T1u
450
450
450
450
133
T1u
450
453
453
453
134
A2u
453
453
453
453
135
T2u
453
453
453
453
136
T2u
453
453
453
453
137
T2u
453
457
457
457
138
A1u
457
465
465
465
139
T1u
466
466
466
466
140
T1u
466
466
466
466
141
T1u
466
471
471
471
142
T1g
471
471
471
471
143
T1g
471
471
471
471
144
T1g
471
474
474
474
145
T2g
474
474
474
474
1.555e+38
0.3
2.282e+38
0.4
3.837e+38
0.7
146
T2g
474
474
474
474
1.556e+38
0.3
1.544e+38
0.3
3.101e+38
0.6
147
T2g
474
495
495
495
1.556e+38
0.3
2.614e+38
0.5
4.171e+38
0.8
148
T1u
495
495
495
495
149
T1u
495
495
495
495
150
T1u
495
497
497
497
151
A2u
497
500
500
500
152
T1g
500
500
500
500
153
T1g
500
500
500
500
154
T1g
500
506
506
506
155
T2g
506
506
506
506
3.744e+38
0.7
5.188e+38
1.0
8.932e+38
1.7
156
T2g
506
506
506
506
3.744e+38
0.7
5.039e+38
1.0
8.783e+38
1.7
157
T2g
506
516
516
516
3.744e+38
0.7
5.216e+38
1.0
8.960e+38
1.7
158
T2u
516
516
516
516
159
T2u
516
516
516
516
160
T2u
516
522
522
522
161
Eg
524
524
524
524
1.082e+38
0.2
8.113e+37
0.2
1.893e+38
0.4
162
Eg
524
524
524
524
1.082e+38
0.2
8.113e+37
0.2
1.893e+38
0.4
163
T1u
528
528
528
528
164
T1u
528
528
528
528
165
T1u
528
545
545
545
166
A1g
545
557
557
557
2.180e+38
0.4
4.739e+27
0.0
2.180e+38
0.4
167
Eu
557
557
557
557
168
Eu
557
562
562
562
169
T1g
562
562
562
562
170
T1g
562
562
562
562
171
T1g
562
566
566
566
172
T2g
567
567
567
567
1.954e+37
0.0
2.687e+37
0.1
4.641e+37
0.1
173
T2g
567
567
567
567
1.982e+37
0.0
2.968e+37
0.1
4.950e+37
0.1
174
T2g
567
567
567
567
1.985e+37
0.0
2.665e+37
0.1
4.651e+37
0.1
175
A2g
568
568
568
568
176
T2u
578
578
578
578
177
T2u
578
578
578
578
178
T2u
578
578
578
578
179
Eg
587
587
587
587
2.020e+38
0.4
1.515e+38
0.3
3.536e+38
0.7
180
Eg
587
587
587
587
2.020e+38
0.4
1.515e+38
0.3
3.536e+38
0.7
181
T2u
598
598
598
598
182
T2u
598
598
598
598
183
T2u
598
598
598
598
184
T1u
609
609
609
609
185
T1u
609
609
609
609
186
T1u
609
616
616
616
187
T2g
616
616
616
616
6.906e+37
0.1
1.101e+38
0.2
1.792e+38
0.3
188
T2g
616
616
616
616
6.906e+37
0.1
6.185e+37
0.1
1.309e+38
0.3
189
T2g
616
616
616
616
6.906e+37
0.1
1.129e+38
0.2
1.820e+38
0.4
190
Eu
626
626
626
626
191
Eu
626
626
626
626
192
A1u
638
638
638
638
193
T1g
793
793
793
793
194
T1g
793
793
793
793
195
T1g
793
793
793
793
196
Eg
801
801
801
801
9.338e+35
0.0
7.004e+35
0.0
1.634e+36
0.0
197
Eg
801
801
801
801
9.337e+35
0.0
7.001e+35
0.0
1.634e+36
0.0
198
T2g
807
807
807
807
1.932e+39
3.7
2.245e+39
4.3
4.177e+39
8.1
199
T2g
807
807
807
807
1.932e+39
3.7
3.040e+39
5.9
4.972e+39
9.6
200
T2g
807
807
807
807
1.932e+39
3.7
2.679e+39
5.2
4.611e+39
8.9
201
T2u
810
810
810
810
202
T2u
810
810
810
810
203
T2u
810
810
810
810
204
T1g
819
819
819
819
205
T1g
819
819
819
819
206
T1g
819
819
819
819
207
T1u
820
820
820
820
208
T1u
820
820
820
820
209
T1u
820
826
826
826
210
A2u
826
827
827
827
211
T2g
827
827
827
827
8.238e+38
1.6
1.153e+39
2.2
1.977e+39
3.8
212
T2g
827
827
827
827
8.238e+38
1.6
1.163e+39
2.3
1.987e+39
3.8
213
T2g
827
834
834
834
8.238e+38
1.6
1.082e+39
2.1
1.906e+39
3.7
214
Eu
837
837
837
837
215
Eu
837
837
837
837
216
T1u
839
839
839
839
217
T1u
839
839
839
839
218
T1u
839
848
848
848
219
A1g
848
853
853
853
5.169e+40
100.0
1.150e+28
0.0
5.169e+40
100.0
220
T2u
853
853
853
853
221
T2u
853
853
853
853
222
T2u
853
855
855
855
223
Eg
855
855
855
855
1.027e+38
0.2
7.702e+37
0.1
1.797e+38
0.3
224
Eg
855
863
863
863
1.027e+38
0.2
7.702e+37
0.1
1.797e+38
0.3
225
Eu
863
863
863
863
226
Eu
863
866
866
866
227
T2u
877
877
877
877
228
T2u
877
877
877
877
229
T2u
877
877
877
877
230
T1u
885
885
885
885
231
T1u
885
885
885
885
232
T1u
885
910
910
910
233
T1g
910
910
910
910
234
T1g
910
910
910
910
235
T1g
910
950
950
950
236
A2g
950
954
954
954
237
A1u
954
978
978
978
238
T2g
987
987
987
987
6.244e+38
1.2
6.957e+38
1.3
1.320e+39
2.6
239
T2g
987
987
987
987
6.244e+38
1.2
1.053e+39
2.0
1.678e+39
3.2
240
T2g
987
987
987
987
6.244e+38
1.2
8.267e+38
1.6
1.451e+39
2.8
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.