-    TERNESITE     -    Ca5(SiO4)2SO4

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:  62  Pnma 
Lattice parameters (Å):  6.8630  15.3870  10.1810 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  6.9225  15.2669  10.1730 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  80 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.0480  0.2500  0.1934 
Ca:  0.1421  0.9041  0.1582 
Ca:  0.3621  0.0867  0.0658 
Si:  0.3451  0.0748  0.3650 
S:  0.0184  0.2500  0.5877 
O:  0.2289  0.2500  0.6089 
O:  0.9645  0.2500  0.4470 
O:  0.9349  0.1701  0.6462 
O:  0.3836  0.9908  0.2692 
O:  0.1818  0.0520  0.4737 
O:  0.2880  0.1541  0.2671 
O:  0.5290  0.1096  0.4515 
Ca:  0.4520  0.7500  0.6934 
Ca:  0.3579  0.0959  0.6582 
Ca:  0.1379  0.9133  0.5658 
Si:  0.1549  0.9252  0.8650 
S:  0.4816  0.7500  0.0877 
O:  0.2711  0.7500  0.1089 
O:  0.5355  0.7500  0.9470 
O:  0.5651  0.8299  0.1462 
O:  0.1164  0.0092  0.7692 
O:  0.3182  0.9480  0.9737 
O:  0.2120  0.8459  0.7671 
O:  0.9710  0.8904  0.9515 
Ca:  0.9520  0.7500  0.8066 
Ca:  0.8579  0.4041  0.8418 
Ca:  0.6379  0.5867  0.9342 
Si:  0.6549  0.5748  0.6350 
S:  0.9816  0.7500  0.4123 
O:  0.7711  0.7500  0.3911 
O:  0.0355  0.7500  0.5530 
O:  0.0651  0.6701  0.3538 
O:  0.6164  0.4908  0.7308 
O:  0.8182  0.5520  0.5263 
O:  0.7120  0.6541  0.7329 
O:  0.4710  0.6096  0.5485 
Ca:  0.5480  0.2500  0.3066 
Ca:  0.6421  0.5959  0.3418 
Ca:  0.8621  0.4133  0.4342 
Si:  0.8451  0.4252  0.1350 
S:  0.5184  0.2500  0.9123 
O:  0.7289  0.2500  0.8911 
O:  0.4645  0.2500  0.0530 
O:  0.4349  0.3299  0.8538 
O:  0.8836  0.5092  0.2308 
O:  0.6818  0.4480  0.0263 
O:  0.7880  0.3459  0.2329 
O:  0.0290  0.3904  0.0485 
Ca:  0.8579  0.0959  0.8418 
Ca:  0.6379  0.9133  0.9342 
Si:  0.6549  0.9252  0.6350 
O:  0.0651  0.8299  0.3538 
O:  0.6164  0.0092  0.7308 
O:  0.8182  0.9480  0.5263 
O:  0.7120  0.8459  0.7329 
O:  0.4710  0.8904  0.5485 
Ca:  0.6421  0.9041  0.3418 
Ca:  0.8621  0.0867  0.4342 
Si:  0.8451  0.0748  0.1350 
O:  0.4349  0.1701  0.8538 
O:  0.8836  0.9908  0.2308 
O:  0.6818  0.0520  0.0263 
O:  0.7880  0.1541  0.2329 
O:  0.0290  0.1096  0.0485 
Ca:  0.1421  0.5959  0.1582 
Ca:  0.3621  0.4133  0.0658 
Si:  0.3451  0.4252  0.3650 
O:  0.9349  0.3299  0.6462 
O:  0.3836  0.5092  0.2692 
O:  0.1818  0.4480  0.4737 
O:  0.2880  0.3459  0.2671 
O:  0.5290  0.3904  0.4515 
Ca:  0.3579  0.4041  0.6582 
Ca:  0.1379  0.5867  0.5658 
Si:  0.1549  0.5748  0.8650 
O:  0.5651  0.6701  0.1462 
O:  0.1164  0.4908  0.7692 
O:  0.3182  0.5520  0.9737 
O:  0.2120  0.6541  0.7671 
O:  0.9710  0.6096  0.9515 
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
42
42
42
42
1.270e+38
0.2
1.746e+38
0.3
3.016e+38
0.6
5
53
53
53
55
6
74
74
74
74
1.625e+38
0.3
3.855e+37
0.1
2.010e+38
0.4
7
75
75
75
75
8
78
78
78
78
9
81
81
81
81
4.004e+37
0.1
5.505e+37
0.1
9.509e+37
0.2
10
83
91
83
83
11
91
92
91
91
2.936e+37
0.1
4.036e+37
0.1
6.972e+37
0.1
12
92
92
92
92
1.081e+37
0.0
1.487e+37
0.0
2.568e+37
0.0
13
98
98
98
101
14
103
103
103
103
1.112e+39
2.1
6.817e+37
0.1
1.181e+39
2.3
15
104
104
104
104
16
108
108
108
108
7.187e+37
0.1
9.882e+37
0.2
1.707e+38
0.3
17
109
109
109
109
5.273e+38
1.0
5.167e+36
0.0
5.325e+38
1.0
18
113
113
113
113
1.004e+37
0.0
1.381e+37
0.0
2.386e+37
0.0
19
113
113
113
113
2.874e+37
0.1
3.951e+37
0.1
6.825e+37
0.1
20
117
117
117
117
2.913e+37
0.1
2.128e+37
0.0
5.041e+37
0.1
21
118
118
118
118
22
121
121
121
122
23
123
123
123
123
24
123
124
123
123
25
125
125
125
125
2.661e+38
0.5
1.329e+38
0.3
3.990e+38
0.8
26
125
125
125
125
4.881e+37
0.1
2.698e+37
0.1
7.580e+37
0.1
27
128
128
129
128
28
134
134
134
134
7.564e+36
0.0
1.040e+37
0.0
1.796e+37
0.0
29
135
135
135
135
3.350e+38
0.6
8.640e+37
0.2
4.214e+38
0.8
30
135
135
135
135
1.481e+38
0.3
3.820e+37
0.1
1.863e+38
0.4
31
137
137
137
137
32
137
138
137
137
7.226e+37
0.1
9.935e+37
0.2
1.716e+38
0.3
33
140
140
140
140
1.010e+37
0.0
1.388e+37
0.0
2.398e+37
0.0
34
144
144
144
144
35
145
149
145
145
36
149
149
149
149
37
149
149
149
149
38
151
151
151
151
5.227e+36
0.0
7.187e+36
0.0
1.241e+37
0.0
39
151
151
151
151
4.675e+37
0.1
6.428e+37
0.1
1.110e+38
0.2
40
152
152
152
152
1.026e+38
0.2
1.411e+38
0.3
2.437e+38
0.5
41
156
156
156
156
1.534e+38
0.3
2.110e+38
0.4
3.644e+38
0.7
42
158
158
158
158
1.510e+38
0.3
2.921e+37
0.1
1.802e+38
0.3
43
158
158
158
158
1.411e+39
2.7
2.730e+38
0.5
1.684e+39
3.2
44
159
159
159
159
45
162
162
162
164
46
164
164
164
165
47
170
170
170
170
1.820e+37
0.0
2.502e+37
0.0
4.321e+37
0.1
48
171
171
171
171
1.307e+37
0.0
1.797e+37
0.0
3.105e+37
0.1
49
173
173
173
173
2.229e+36
0.0
3.065e+36
0.0
5.293e+36
0.0
50
174
174
174
174
4.059e+38
0.8
2.909e+38
0.6
6.967e+38
1.3
51
177
177
177
177
8.904e+37
0.2
1.224e+38
0.2
2.115e+38
0.4
52
177
177
177
177
5.652e+36
0.0
7.772e+36
0.0
1.342e+37
0.0
53
177
177
177
177
54
180
180
181
180
55
181
181
184
181
56
188
188
188
188
57
188
189
188
188
4.739e+37
0.1
6.516e+37
0.1
1.125e+38
0.2
58
189
190
189
189
59
190
191
190
190
60
194
194
194
194
61
196
196
196
196
8.928e+36
0.0
1.228e+37
0.0
2.120e+37
0.0
62
197
197
197
198
63
198
198
198
198
7.102e+37
0.1
9.766e+37
0.2
1.687e+38
0.3
64
198
198
198
199
65
199
199
199
199
3.372e+38
0.6
3.130e+37
0.1
3.686e+38
0.7
66
202
202
202
202
67
202
202
202
202
3.826e+37
0.1
5.260e+37
0.1
9.086e+37
0.2
68
208
208
208
208
3.640e+38
0.7
2.642e+38
0.5
6.282e+38
1.2
69
210
210
210
210
3.595e+38
0.7
4.943e+38
0.9
8.537e+38
1.6
70
210
210
210
211
71
211
211
212
211
72
212
212
216
212
7.393e+37
0.1
1.017e+38
0.2
1.756e+38
0.3
73
216
216
217
216
74
217
217
218
217
75
218
218
219
218
2.166e+38
0.4
2.978e+38
0.6
5.144e+38
1.0
76
221
221
221
221
1.045e+38
0.2
1.437e+38
0.3
2.483e+38
0.5
77
223
223
224
223
78
224
224
236
224
79
236
236
237
236
3.057e+39
5.9
2.656e+38
0.5
3.323e+39
6.4
80
237
237
240
237
5.179e+38
1.0
7.121e+38
1.4
1.230e+39
2.4
81
240
240
243
240
82
243
243
244
243
83
244
244
244
244
84
244
244
244
245
85
246
251
246
246
86
253
253
253
253
7.177e+37
0.1
9.868e+37
0.2
1.704e+38
0.3
87
253
253
253
253
9.468e+37
0.2
1.302e+38
0.2
2.249e+38
0.4
88
255
255
255
255
1.908e+38
0.4
1.807e+37
0.0
2.089e+38
0.4
89
259
259
260
259
90
264
264
264
265
91
269
269
271
269
92
271
271
272
272
93
272
272
274
274
1.078e+38
0.2
1.482e+38
0.3
2.559e+38
0.5
94
274
274
275
277
1.229e+38
0.2
1.690e+38
0.3
2.919e+38
0.6
95
277
279
277
282
96
282
282
282
289
97
289
289
290
289
98
290
290
291
290
1.191e+37
0.0
1.638e+37
0.0
2.830e+37
0.1
99
292
292
292
292
100
294
294
294
294
1.673e+37
0.0
2.300e+37
0.0
3.973e+37
0.1
101
294
294
294
294
102
297
297
297
297
3.175e+39
6.1
1.925e+37
0.0
3.195e+39
6.1
103
300
300
300
300
1.433e+38
0.3
1.970e+38
0.4
3.403e+38
0.7
104
307
307
307
307
1.965e+38
0.4
2.702e+38
0.5
4.668e+38
0.9
105
308
308
308
308
1.292e+36
0.0
1.777e+36
0.0
3.069e+36
0.0
106
308
308
309
308
6.072e+36
0.0
8.350e+36
0.0
1.442e+37
0.0
107
309
309
309
309
1.473e+38
0.3
2.025e+38
0.4
3.498e+38
0.7
108
309
309
310
309
8.176e+37
0.2
1.124e+38
0.2
1.942e+38
0.4
109
310
310
315
310
110
315
315
315
315
1.149e+37
0.0
1.580e+37
0.0
2.729e+37
0.1
111
315
315
316
316
5.530e+38
1.1
7.604e+38
1.5
1.313e+39
2.5
112
316
316
317
317
1.937e+39
3.7
1.256e+38
0.2
2.063e+39
4.0
113
317
321
318
323
114
323
323
323
324
115
324
327
324
327
116
327
328
327
328
4.077e+39
7.8
3.451e+38
0.7
4.422e+39
8.5
117
328
331
328
332
118
332
332
333
333
119
333
333
337
334
2.149e+38
0.4
2.955e+38
0.6
5.105e+38
1.0
120
337
337
341
337
2.918e+38
0.6
4.012e+38
0.8
6.929e+38
1.3
121
341
341
345
345
122
345
345
345
345
5.593e+38
1.1
4.677e+38
0.9
1.027e+39
2.0
123
345
345
349
349
1.506e+39
2.9
1.488e+38
0.3
1.654e+39
3.2
124
349
350
357
357
125
357
357
357
359
9.950e+36
0.0
1.368e+37
0.0
2.363e+37
0.0
126
359
359
359
359
127
359
359
359
359
4.728e+38
0.9
2.718e+38
0.5
7.446e+38
1.4
128
359
371
371
359
129
371
375
375
371
130
375
376
376
376
131
376
379
379
379
1.811e+37
0.0
2.491e+37
0.0
4.302e+37
0.1
132
379
392
383
392
3.313e+37
0.1
4.556e+37
0.1
7.869e+37
0.2
133
392
392
392
393
1.831e+39
3.5
2.518e+39
4.8
4.349e+39
8.3
134
393
393
394
394
135
394
394
394
397
1.217e+39
2.3
6.321e+38
1.2
1.849e+39
3.5
136
401
404
401
401
137
404
406
404
404
7.469e+36
0.0
1.027e+37
0.0
1.774e+37
0.0
138
408
408
408
408
2.473e+38
0.5
3.401e+38
0.7
5.874e+38
1.1
139
413
413
413
413
6.055e+38
1.2
4.525e+38
0.9
1.058e+39
2.0
140
414
414
414
414
141
415
415
415
415
142
422
422
422
422
143
425
425
425
425
2.535e+39
4.9
3.485e+39
6.7
6.020e+39
11.6
144
426
426
426
428
145
446
446
446
446
3.777e+38
0.7
5.194e+38
1.0
8.971e+38
1.7
146
448
448
448
448
147
451
451
451
451
2.358e+39
4.5
1.765e+39
3.4
4.122e+39
7.9
148
462
462
462
462
149
462
462
462
462
9.956e+38
1.9
1.369e+39
2.6
2.365e+39
4.5
150
468
468
468
468
151
475
475
475
475
1.413e+39
2.7
1.942e+39
3.7
3.355e+39
6.4
152
475
475
475
475
153
476
476
476
476
7.037e+35
0.0
9.676e+35
0.0
1.671e+36
0.0
154
479
479
479
479
5.278e+38
1.0
7.257e+38
1.4
1.254e+39
2.4
155
480
480
480
480
156
482
482
482
482
1.952e+38
0.4
2.684e+38
0.5
4.637e+38
0.9
157
483
483
483
483
158
485
485
485
485
6.117e+38
1.2
2.039e+38
0.4
8.156e+38
1.6
159
489
489
489
489
160
491
499
491
491
161
499
508
499
499
162
508
509
508
508
3.666e+38
0.7
5.041e+38
1.0
8.708e+38
1.7
163
509
512
512
509
164
512
518
518
514
165
518
519
523
518
1.594e+38
0.3
2.192e+38
0.4
3.786e+38
0.7
166
523
523
526
523
8.299e+36
0.0
1.141e+37
0.0
1.971e+37
0.0
167
526
526
526
526
2.365e+38
0.5
3.252e+38
0.6
5.617e+38
1.1
168
526
526
526
526
3.069e+38
0.6
1.912e+37
0.0
3.260e+38
0.6
169
528
530
528
528
170
530
533
530
530
171
538
538
538
538
4.164e+37
0.1
5.725e+37
0.1
9.889e+37
0.2
172
541
541
541
542
173
545
545
545
545
174
550
550
550
567
175
567
567
567
569
1.489e+38
0.3
2.047e+38
0.4
3.535e+38
0.7
176
569
569
569
574
9.540e+37
0.2
1.312e+38
0.3
2.266e+38
0.4
177
574
574
574
574
8.446e+38
1.6
4.058e+38
0.8
1.250e+39
2.4
178
576
576
576
576
179
576
578
576
577
180
578
578
578
578
2.731e+38
0.5
3.755e+38
0.7
6.487e+38
1.2
181
578
579
578
578
1.049e+39
2.0
7.829e+38
1.5
1.832e+39
3.5
182
579
579
579
579
9.716e+35
0.0
1.336e+36
0.0
2.308e+36
0.0
183
580
583
580
580
184
583
583
583
583
185
612
612
612
612
7.087e+38
1.4
4.597e+38
0.9
1.168e+39
2.2
186
612
612
612
612
187
612
612
612
612
188
612
615
612
618
189
640
640
642
640
190
642
642
642
642
191
642
642
644
642
1.896e+39
3.6
2.606e+39
5.0
4.502e+39
8.6
192
644
644
644
644
1.902e+38
0.4
2.615e+38
0.5
4.516e+38
0.9
193
810
810
810
810
7.328e+37
0.1
1.008e+38
0.2
1.740e+38
0.3
194
811
811
811
811
195
811
811
811
811
9.667e+36
0.0
1.329e+37
0.0
2.296e+37
0.0
196
812
812
812
812
2.971e+40
57.0
1.390e+38
0.3
2.985e+40
57.3
197
813
813
813
813
7.280e+37
0.1
1.001e+38
0.2
1.729e+38
0.3
198
814
814
814
814
199
815
815
817
815
200
818
821
818
818
201
853
853
853
853
202
860
861
860
860
203
861
862
861
861
1.049e+38
0.2
1.442e+38
0.3
2.491e+38
0.5
204
862
864
862
862
205
864
866
864
864
2.072e+38
0.4
2.849e+38
0.5
4.921e+38
0.9
206
866
868
866
866
9.947e+37
0.2
1.368e+38
0.3
2.362e+38
0.5
207
868
869
868
869
208
869
880
869
871
2.450e+39
4.7
1.522e+38
0.3
2.602e+39
5.0
209
880
883
880
880
210
883
885
883
883
4.599e+37
0.1
6.324e+37
0.1
1.092e+38
0.2
211
885
885
885
885
212
885
886
885
886
1.162e+39
2.2
1.598e+39
3.1
2.760e+39
5.3
213
886
898
886
889
2.298e+39
4.4
4.174e+38
0.8
2.715e+39
5.2
214
898
898
898
898
1.686e+38
0.3
2.318e+38
0.4
4.003e+38
0.8
215
898
908
913
898
216
913
913
922
913
217
922
922
931
922
218
931
931
932
932
219
932
932
932
932
220
932
934
951
951
3.942e+38
0.8
5.421e+38
1.0
9.363e+38
1.8
221
951
951
952
952
5.716e+37
0.1
7.860e+37
0.2
1.358e+38
0.3
222
952
952
955
964
1.887e+38
0.4
1.366e+38
0.3
3.253e+38
0.6
223
964
965
964
969
224
969
969
969
977
6.317e+38
1.2
8.686e+38
1.7
1.500e+39
2.9
225
985
985
985
985
226
986
986
986
986
1.057e+38
0.2
1.453e+38
0.3
2.510e+38
0.5
227
986
986
986
986
5.194e+40
99.7
1.705e+38
0.3
5.211e+40
100.0
228
986
986
986
986
229
1102
1102
1102
1102
1.677e+39
3.2
9.586e+38
1.8
2.636e+39
5.1
230
1104
1105
1104
1104
231
1105
1105
1105
1105
1.716e+38
0.3
2.359e+38
0.5
4.075e+38
0.8
232
1105
1122
1105
1127
9.854e+38
1.9
1.355e+39
2.6
2.340e+39
4.5
233
1127
1127
1127
1131
234
1131
1131
1131
1135
2.873e+39
5.5
3.951e+39
7.6
6.824e+39
13.1
235
1138
1138
1138
1138
3.397e+39
6.5
2.309e+39
4.4
5.706e+39
10.9
236
1140
1140
1140
1140
237
1141
1141
1141
1141
3.408e+38
0.7
4.687e+38
0.9
8.095e+38
1.6
238
1141
1147
1141
1141
239
1147
1152
1173
1147
240
1173
1173
1177
1173
2.729e+39
5.2
3.753e+39
7.2
6.482e+39
12.4
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.