-    MROSEITE     -    CaTeO2CO3

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:  61  Pbca 
Lattice parameters (Å):  6.9880  11.2010  10.5660 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  61  Pbca 
Lattice parameters (Å):  7.0364  11.1512  10.5403 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  64 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.5000 
C:  0.6682  0.3318  0.7374 
O:  0.6643  0.3357  0.2496 
O:  0.3886  0.1850  0.2941 
O:  0.7883  0.2117  0.1644 
O:  0.3318  0.6682  0.2626 
O:  0.3357  0.6643  0.7504 
Ca:  0.1850  0.3886  0.7059 
Te:  0.2117  0.7883  0.8356 
C:  0.6114  0.8150  0.7059 
O:  0.8150  0.6114  0.2941 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
Ca:  0.0000  0.0000  0.0000 
Te:  0.0000  0.0000  0.0000 
C:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
O:  0.0000  0.0000  0.0000 
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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
B1u
57
57
57
57
5
Au
62
62
62
62
6
Au
66
66
66
66
7
B2u
67
67
67
67
8
B3u
68
68
68
68
9
B2g
75
75
75
75
9.756e+37
0.0
1.341e+38
0.0
2.317e+38
0.1
10
B1u
79
79
79
80
11
B3g
81
81
81
81
3.932e+40
11.7
5.406e+40
16.1
9.338e+40
27.8
12
B2u
86
86
87
86
13
Ag
93
93
93
93
5.003e+39
1.5
2.443e+39
0.7
7.446e+39
2.2
14
B1g
98
98
98
98
3.659e+39
1.1
5.031e+39
1.5
8.690e+39
2.6
15
Au
100
100
100
100
16
B3u
103
106
103
103
17
Ag
106
106
106
106
3.568e+40
10.6
1.933e+40
5.8
5.501e+40
16.4
18
Au
112
112
112
112
19
B2g
114
114
114
114
2.599e+36
0.0
3.574e+36
0.0
6.173e+36
0.0
20
B3g
114
114
114
114
1.269e+38
0.0
1.745e+38
0.1
3.015e+38
0.1
21
B1g
115
115
115
115
9.572e+37
0.0
1.316e+38
0.0
2.273e+38
0.1
22
Ag
119
119
119
119
1.456e+40
4.3
7.546e+39
2.2
2.211e+40
6.6
23
B2g
121
121
121
121
1.563e+40
4.7
2.252e+40
6.7
3.816e+40
11.4
24
B3g
121
121
121
121
5.439e+39
1.6
6.449e+39
1.9
1.189e+40
3.5
25
B1u
126
126
126
128
26
B2u
128
128
135
130
27
Ag
135
135
137
135
4.496e+40
13.4
3.749e+39
1.1
4.871e+40
14.5
28
B1u
137
137
137
138
29
B3g
138
138
138
138
6.691e+38
0.2
9.200e+38
0.3
1.589e+39
0.5
30
B3u
138
140
138
138
31
Au
145
145
145
145
32
B2u
148
148
148
148
33
B3u
148
148
149
148
34
B1g
149
149
149
149
6.016e+37
0.0
8.273e+37
0.0
1.429e+38
0.0
35
B1u
149
149
153
149
36
B3u
153
153
153
153
37
B2g
153
156
155
153
3.339e+39
1.0
4.591e+39
1.4
7.929e+39
2.4
38
B1g
156
157
156
156
4.643e+36
0.0
6.385e+36
0.0
1.103e+37
0.0
39
Au
157
158
157
157
40
Ag
158
159
158
158
9.351e+39
2.8
7.911e+38
0.2
1.014e+40
3.0
41
B3g
159
162
159
159
42
B2u
163
163
165
163
43
B3u
165
165
167
165
44
B1u
167
167
169
168
45
B1g
169
169
169
169
1.748e+40
5.2
5.398e+39
1.6
2.288e+40
6.8
46
B1g
169
169
170
169
6.263e+38
0.2
1.990e+38
0.1
8.254e+38
0.2
47
Au
170
170
172
170
48
B1g
172
172
173
172
3.389e+39
1.0
4.660e+39
1.4
8.049e+39
2.4
49
B2g
173
173
174
173
1.515e+40
4.5
2.084e+40
6.2
3.599e+40
10.7
50
B1u
174
174
175
175
51
B2u
175
175
175
175
52
B2g
175
175
177
177
1.224e+39
0.4
1.684e+39
0.5
2.908e+39
0.9
53
B3u
177
177
177
177
54
Au
177
178
181
177
55
B3g
181
181
184
181
1.510e+37
0.0
2.076e+37
0.0
3.585e+37
0.0
56
B1g
184
184
185
184
1.169e+40
3.5
1.608e+40
4.8
2.777e+40
8.3
57
Ag
185
185
185
185
1.902e+40
5.7
1.213e+38
0.0
1.914e+40
5.7
58
B2u
185
185
189
185
59
B1u
189
189
190
190
60
B3u
190
191
191
190
61
Ag
191
193
193
191
1.137e+40
3.4
7.837e+38
0.2
1.215e+40
3.6
62
Au
193
198
197
193
63
B2g
199
199
199
199
6.720e+38
0.2
9.240e+38
0.3
1.596e+39
0.5
64
B3g
199
199
199
199
5.509e+38
0.2
7.574e+38
0.2
1.308e+39
0.4
65
B1g
200
200
200
200
9.578e+38
0.3
1.317e+39
0.4
2.275e+39
0.7
66
Ag
203
203
203
203
1.432e+40
4.3
7.600e+38
0.2
1.508e+40
4.5
67
B2u
204
204
204
204
1.601e+39
0.5
2.201e+39
0.7
3.803e+39
1.1
68
B2g
204
204
209
204
1.117e+40
3.3
1.535e+40
4.6
2.652e+40
7.9
69
B3g
209
209
211
209
1.357e+39
0.4
1.866e+39
0.6
3.223e+39
1.0
70
B3u
211
213
212
211
71
B2u
213
213
213
213
72
B1u
213
219
219
217
73
B2g
219
220
221
219
1.725e+39
0.5
2.372e+39
0.7
4.097e+39
1.2
74
Au
221
221
223
221
75
B1g
223
223
224
223
2.905e+38
0.1
3.995e+38
0.1
6.900e+38
0.2
76
B3g
224
224
230
224
1.903e+39
0.6
2.617e+39
0.8
4.520e+39
1.3
77
Au
230
230
232
230
78
Ag
234
234
234
234
4.141e+39
1.2
2.850e+38
0.1
4.426e+39
1.3
79
B2g
235
235
235
235
9.340e+38
0.3
1.284e+39
0.4
2.218e+39
0.7
80
B3u
236
236
236
236
81
B1u
236
240
236
236
82
B2u
240
242
242
240
83
B1g
242
242
242
242
7.124e+38
0.2
8.850e+38
0.3
1.597e+39
0.5
84
B1g
242
245
245
242
6.136e+38
0.2
7.245e+38
0.2
1.338e+39
0.4
85
B1g
245
245
245
245
2.667e+37
0.0
3.667e+37
0.0
6.333e+37
0.0
86
Au
245
247
247
245
87
B1g
247
247
247
247
1.139e+39
0.3
1.913e+39
0.6
3.052e+39
0.9
88
B2g
247
249
250
247
1.183e+39
0.4
1.280e+39
0.4
2.463e+39
0.7
89
B3u
252
255
252
252
90
B1g
255
259
255
255
2.052e+38
0.1
2.821e+38
0.1
4.873e+38
0.1
91
B1u
259
261
259
261
92
Ag
261
266
261
266
8.957e+39
2.7
2.106e+39
0.6
1.106e+40
3.3
93
B2g
266
269
266
269
1.892e+39
0.6
2.601e+39
0.8
4.493e+39
1.3
94
B2u
269
271
269
271
95
Au
271
273
271
273
96
B3g
273
277
273
276
6.094e+39
1.8
8.379e+39
2.5
1.447e+40
4.3
97
B3g
277
278
277
277
8.698e+38
0.3
1.196e+39
0.4
2.066e+39
0.6
98
Ag
278
279
278
278
2.644e+39
0.8
1.823e+39
0.5
4.467e+39
1.3
99
B1g
279
281
279
279
6.725e+38
0.2
9.247e+38
0.3
1.597e+39
0.5
100
B2u
281
282
284
281
101
B1u
284
284
291
291
102
B3u
291
292
292
292
103
B2g
292
294
296
296
4.566e+37
0.0
6.279e+37
0.0
1.084e+38
0.0
104
B1g
296
296
298
308
1.084e+37
0.0
1.490e+37
0.0
2.574e+37
0.0
105
Ag
308
308
308
313
3.736e+40
11.1
1.244e+39
0.4
3.861e+40
11.5
106
B3g
313
313
313
316
107
B1g
316
316
316
316
1.542e+38
0.0
1.962e+38
0.1
3.504e+38
0.1
108
B2g
316
316
316
325
6.290e+38
0.2
8.807e+38
0.3
1.510e+39
0.4
109
Au
365
365
365
365
110
B1u
365
365
365
373
111
B3u
373
373
373
384
112
B2u
384
384
384
388
113
B1g
388
388
388
389
3.093e+39
0.9
4.253e+39
1.3
7.347e+39
2.2
114
Ag
389
389
389
390
1.098e+39
0.3
8.205e+38
0.2
1.919e+39
0.6
115
B3g
390
390
390
390
5.848e+39
1.7
8.041e+39
2.4
1.389e+40
4.1
116
B2g
393
393
393
393
4.381e+38
0.1
6.024e+38
0.2
1.041e+39
0.3
117
B1u
395
395
395
396
118
Au
398
398
398
398
119
B2u
399
399
405
399
120
B3u
405
407
419
405
121
Au
488
488
488
488
122
B1u
489
489
489
498
123
B2g
498
498
498
499
3.796e+36
0.0
5.220e+36
0.0
9.017e+36
0.0
124
B1g
499
499
499
501
7.910e+39
2.4
1.088e+40
3.2
1.879e+40
5.6
125
B3g
501
501
501
502
1.752e+40
5.2
2.408e+40
7.2
4.160e+40
12.4
126
Ag
502
502
502
509
6.221e+39
1.9
2.628e+39
0.8
8.849e+39
2.6
127
B2u
509
509
515
510
128
B3u
515
529
551
515
129
Au
591
591
591
591
130
B1u
601
601
601
603
131
B3u
603
622
603
622
132
B2u
622
631
629
632
133
Ag
644
644
644
644
9.705e+40
28.9
6.004e+39
1.8
1.031e+41
30.7
134
B2g
648
648
648
648
6.971e+39
2.1
1.099e+40
3.3
1.796e+40
5.4
135
B3g
648
648
648
648
4.637e+39
1.4
4.970e+39
1.5
9.607e+39
2.9
136
B1g
650
650
650
650
3.607e+39
1.1
4.959e+39
1.5
8.566e+39
2.6
137
Au
680
680
680
680
138
B1g
681
681
681
681
8.013e+38
0.2
1.102e+39
0.3
1.903e+39
0.6
139
B2g
684
684
684
684
2.129e+38
0.1
2.928e+38
0.1
5.057e+38
0.2
140
B2u
684
684
684
684
141
B1u
685
685
685
685
142
B3g
685
685
685
685
6.083e+38
0.2
8.364e+38
0.2
1.445e+39
0.4
143
B3u
685
685
685
685
144
Ag
686
686
686
686
1.732e+40
5.2
1.335e+39
0.4
1.865e+40
5.6
145
Au
707
707
707
707
146
B1g
708
708
708
708
6.213e+38
0.2
8.543e+38
0.3
1.476e+39
0.4
147
g
709
709
709
709
3.185e+37
0.0
2.640e+36
0.0
3.449e+37
0.0
148
g
709
709
709
709
2.959e+40
8.8
2.453e+39
0.7
3.204e+40
9.5
149
u
709
709
709
709
150
u
709
709
709
710
1.788e+39
0.5
2.459e+39
0.7
4.247e+39
1.3
151
B3u
710
711
710
710
152
B2g
711
711
711
711
4.750e+37
0.0
6.531e+37
0.0
1.128e+38
0.0
153
B3u
761
767
761
761
154
Au
767
767
767
767
155
B2u
767
769
767
767
156
B1u
769
788
769
775
157
Ag
791
791
791
791
3.255e+41
97.0
1.002e+40
3.0
3.356e+41
100.0
158
B1g
792
792
792
792
1.008e+39
0.3
1.386e+39
0.4
2.394e+39
0.7
159
B2g
799
799
799
799
1.222e+39
0.4
1.681e+39
0.5
2.903e+39
0.9
160
B3g
801
801
801
801
9.491e+37
0.0
1.305e+38
0.0
2.254e+38
0.1
161
B2u
827
827
827
827
2.186e+37
0.0
1.480e+36
0.0
2.334e+37
0.0
162
Ag
827
827
828
827
2.282e+38
0.1
1.545e+37
0.0
2.436e+38
0.1
163
B3u
828
828
828
828
164
B1g
828
838
828
828
4.596e+37
0.0
6.320e+37
0.0
1.092e+38
0.0
165
B1u
838
838
838
838
166
B3g
838
838
838
838
3.208e+36
0.0
4.411e+36
0.0
7.619e+36
0.0
167
Au
838
839
838
838
168
B2g
839
839
839
839
3.435e+38
0.1
4.723e+38
0.1
8.158e+38
0.2
169
Au
1074
1074
1074
1074
170
B2g
1075
1075
1075
1075
1.730e+38
0.1
2.378e+38
0.1
4.108e+38
0.1
171
B1u
1075
1075
1075
1075
3.053e+38
0.1
5.066e+36
0.0
3.103e+38
0.1
172
Ag
1075
1075
1075
1076
2.782e+40
8.3
4.616e+38
0.1
2.828e+40
8.4
173
B2u
1076
1076
1076
1076
174
B3g
1076
1076
1077
1077
175
B3u
1077
1077
1077
1077
176
B1g
1077
1077
1078
1077
7.125e+38
0.2
9.798e+38
0.3
1.692e+39
0.5
177
B2u
1343
1343
1350
1343
178
Ag
1350
1350
1363
1350
3.908e+39
1.2
2.226e+39
0.7
6.134e+39
1.8
179
B3g
1363
1363
1363
1363
1.765e+40
5.3
2.427e+40
7.2
4.192e+40
12.5
180
B1u
1363
1363
1379
1366
181
Au
1379
1379
1382
1379
182
B3u
1382
1393
1393
1382
183
B2g
1393
1404
1417
1393
1.610e+37
0.0
2.214e+37
0.0
3.824e+37
0.0
184
B1g
1417
1417
1418
1417
4.293e+38
0.1
5.903e+38
0.2
1.020e+39
0.3
185
Ag
1478
1478
1478
1478
1.029e+40
3.1
1.427e+39
0.4
1.171e+40
3.5
186
B3u
1482
1484
1482
1482
187
B2u
1494
1494
1494
1494
188
B1u
1494
1494
1497
1497
189
B2g
1497
1497
1504
1504
1.612e+38
0.0
2.216e+38
0.1
3.828e+38
0.1
190
B1g
1504
1504
1505
1526
4.445e+39
1.3
6.112e+39
1.8
1.056e+40
3.1
191
Au
1526
1526
1526
1551
192
B3g
1556
1556
1556
1556
1.591e+40
4.7
2.188e+40
6.5
3.778e+40
11.3
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.