-    PARALSTONITE     -    BaCa(CO3)2

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:  150  P321 
Lattice parameters (Å):  8.6920  8.6920  6.1480 
Angles (°):  90.0  90.0  120.0 

Symmetry (theoretical): 

Space group:  150  P321 
Lattice parameters (Å):  8.6915  8.6915  6.1486 
Angles (°):  90.0  90.0  120.0 

Cell contents: 

Number of atoms:  30 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ba:  0.6879  0.0000  0.0000 
Ca:  0.3621  0.0000  0.5000 
C:  0.3333  0.6667  0.3532 
C:  0.3333  0.6667  0.8132 
C:  0.0000  0.0000  0.2628 
O:  0.1910  0.6764  0.3567 
O:  0.1798  0.5260  0.8161 
O:  0.1496  0.0050  0.2563 
Ba:  0.3121  0.3121  0.0000 
Ca:  0.6379  0.6379  0.5000 
O:  0.4853  0.8090  0.3567 
O:  0.3462  0.8202  0.8161 
O:  0.8554  0.8504  0.2563 
Ba:  0.0000  0.6879  0.0000 
Ca:  0.0000  0.3621  0.5000 
C:  0.6667  0.3333  0.6468 
C:  0.6667  0.3333  0.1868 
C:  0.0000  0.0000  0.7372 
O:  0.6764  0.1910  0.6433 
O:  0.5260  0.1798  0.1839 
O:  0.0050  0.1496  0.7437 
O:  0.3236  0.5147  0.3567 
O:  0.4740  0.6538  0.8161 
O:  0.9950  0.1446  0.2563 
O:  0.5147  0.3236  0.6433 
O:  0.6538  0.4740  0.1839 
O:  0.1446  0.9950  0.7437 
O:  0.8090  0.4853  0.6433 
O:  0.8202  0.3462  0.1839 
O:  0.8504  0.8554  0.7437 
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
E
74
74
74
74
3.739e+39
9.9
4.918e+39
13.0
8.657e+39
22.9
5
E
74
74
74
74
3.739e+39
9.9
4.454e+39
11.8
8.193e+39
21.7
6
A2
91
91
91
91
7
E
99
99
99
99
2.219e+39
5.9
3.049e+39
8.1
5.267e+39
13.9
8
E
99
99
99
99
2.219e+39
5.9
3.104e+39
8.2
5.322e+39
14.1
9
A1
100
100
100
100
9.682e+37
0.3
2.279e+37
0.1
1.196e+38
0.3
10
E
100
100
100
100
3.679e+39
9.7
4.604e+39
12.2
8.283e+39
21.9
11
E
100
101
101
100
3.679e+39
9.7
4.143e+39
11.0
7.822e+39
20.7
12
E
120
120
120
120
4.183e+39
11.1
3.990e+39
10.6
8.172e+39
21.6
13
E
120
122
122
120
4.183e+39
11.1
6.977e+39
18.5
1.116e+40
29.5
14
A2
124
124
124
132
15
A2
136
136
136
137
16
A1
137
137
137
137
3.188e+39
8.4
3.587e+39
9.5
6.774e+39
17.9
17
E
137
137
137
137
3.881e+39
10.3
4.140e+39
11.0
8.021e+39
21.2
18
E
137
138
138
141
1.293e+39
3.4
9.620e+38
2.5
2.255e+39
6.0
19
E
144
144
144
144
1.578e+40
41.7
2.168e+40
57.4
3.746e+40
99.1
20
E
144
144
144
144
1.578e+40
41.7
2.202e+40
58.3
3.780e+40
100.0
21
A1
145
145
145
145
1.845e+39
4.9
2.750e+38
0.7
2.120e+39
5.6
22
A2
147
147
147
157
23
A1
161
161
161
161
5.785e+38
1.5
5.884e+37
0.2
6.373e+38
1.7
24
E
162
162
162
162
2.027e+39
5.4
2.107e+39
5.6
4.134e+39
10.9
25
E
162
162
162
162
2.027e+39
5.4
3.418e+39
9.0
5.445e+39
14.4
26
E
170
170
170
170
1.910e+39
5.1
1.455e+39
3.8
3.365e+39
8.9
27
E
170
171
171
170
1.910e+39
5.1
2.464e+39
6.5
4.374e+39
11.6
28
E
171
171
171
171
5.597e+39
14.8
7.541e+39
19.9
1.314e+40
34.8
29
E
171
173
173
171
5.597e+39
14.8
6.975e+39
18.5
1.257e+40
33.3
30
A2
173
177
177
183
31
E
183
183
183
183
7.716e+37
0.2
8.002e+37
0.2
1.572e+38
0.4
32
E
183
183
183
183
7.716e+37
0.2
8.206e+37
0.2
1.592e+38
0.4
33
A2
189
189
189
191
34
A1
199
199
199
199
3.263e+38
0.9
5.339e+36
0.0
3.317e+38
0.9
35
E
202
202
202
202
1.342e+39
3.6
1.796e+39
4.8
3.138e+39
8.3
36
E
202
202
202
202
1.342e+39
3.6
2.043e+39
5.4
3.385e+39
9.0
37
E
211
211
211
211
1.015e+39
2.7
1.379e+39
3.6
2.394e+39
6.3
38
E
211
219
219
211
1.015e+39
2.7
1.292e+39
3.4
2.308e+39
6.1
39
A2
219
220
220
220
40
A1
222
222
222
222
9.454e+38
2.5
2.343e+37
0.1
9.688e+38
2.6
41
E
225
225
225
225
1.527e+39
4.0
1.900e+39
5.0
3.428e+39
9.1
42
E
225
236
236
225
1.527e+39
4.0
2.489e+39
6.6
4.016e+39
10.6
43
E
237
237
237
237
1.888e+39
5.0
1.445e+39
3.8
3.333e+39
8.8
44
E
237
240
240
237
1.888e+39
5.0
2.416e+39
6.4
4.304e+39
11.4
45
A2
240
242
242
242
46
A1
242
243
243
243
6.561e+38
1.7
1.979e+38
0.5
8.540e+38
2.3
47
E
248
248
248
248
5.295e+38
1.4
4.011e+38
1.1
9.306e+38
2.5
48
E
248
248
248
248
5.295e+38
1.4
7.642e+38
2.0
1.294e+39
3.4
49
A2
248
252
252
254
50
E
254
254
254
254
5.990e+38
1.6
5.044e+38
1.3
1.103e+39
2.9
51
E
254
271
271
271
5.990e+38
1.6
6.908e+38
1.8
1.290e+39
3.4
52
A1
271
275
275
286
1.094e+39
2.9
6.975e+38
1.8
1.792e+39
4.7
53
E
286
286
286
286
1.902e+39
5.0
1.443e+39
3.8
3.346e+39
8.8
54
E
286
325
325
321
1.902e+39
5.0
2.755e+39
7.3
4.657e+39
12.3
55
E
677
677
677
677
1.721e+39
4.6
1.372e+39
3.6
3.093e+39
8.2
56
E
677
678
678
677
1.720e+39
4.6
2.651e+39
7.0
4.372e+39
11.6
57
E
681
681
681
681
9.544e+38
2.5
8.456e+38
2.2
1.800e+39
4.8
58
E
681
681
681
681
9.544e+38
2.5
1.066e+39
2.8
2.021e+39
5.3
59
E
682
682
682
682
3.422e+38
0.9
3.352e+38
0.9
6.775e+38
1.8
60
E
682
682
682
682
3.422e+38
0.9
5.737e+38
1.5
9.159e+38
2.4
61
E
690
690
690
690
4.418e+38
1.2
3.337e+38
0.9
7.755e+38
2.1
62
E
690
690
690
690
4.418e+38
1.2
6.331e+38
1.7
1.075e+39
2.8
63
E
690
690
690
690
3.823e+38
1.0
2.978e+38
0.8
6.801e+38
1.8
64
E
690
691
691
690
3.823e+38
1.0
4.755e+38
1.3
8.579e+38
2.3
65
E
692
692
692
692
1.628e+38
0.4
2.048e+38
0.5
3.676e+38
1.0
66
E
692
692
692
692
1.628e+38
0.4
2.637e+38
0.7
4.265e+38
1.1
67
A2
839
839
839
839
68
A1
839
839
839
843
8.240e+37
0.2
2.579e+34
0.0
8.243e+37
0.2
69
A2
847
847
847
856
70
A2
876
876
876
877
71
A1
877
877
877
877
6.324e+38
1.7
4.320e+37
0.1
6.756e+38
1.8
72
A1
879
879
879
879
8.922e+38
2.4
1.332e+38
0.4
1.025e+39
2.7
73
A2
1065
1065
1065
1065
74
A1
1066
1066
1066
1066
1.802e+40
47.7
1.595e+38
0.4
1.818e+40
48.1
75
A1
1069
1069
1069
1069
1.301e+39
3.4
2.533e+37
0.1
1.326e+39
3.5
76
A2
1069
1069
1069
1069
2.986e+40
79.0
5.815e+38
1.5
3.045e+40
80.5
77
A2
1087
1087
1087
1088
78
A1
1090
1090
1090
1090
2.339e+40
61.9
5.517e+38
1.5
2.394e+40
63.3
79
E
1392
1392
1392
1392
3.910e+38
1.0
5.203e+38
1.4
9.113e+38
2.4
80
E
1392
1393
1393
1392
3.910e+38
1.0
4.748e+38
1.3
8.658e+38
2.3
81
E
1409
1409
1409
1409
4.758e+38
1.3
6.244e+38
1.7
1.100e+39
2.9
82
E
1409
1410
1410
1409
4.758e+38
1.3
5.649e+38
1.5
1.041e+39
2.8
83
E
1423
1423
1423
1423
1.328e+38
0.4
1.541e+38
0.4
2.869e+38
0.8
84
E
1423
1423
1423
1423
1.328e+38
0.4
1.432e+38
0.4
2.760e+38
0.7
85
E
1436
1436
1436
1436
3.770e+38
1.0
4.566e+38
1.2
8.336e+38
2.2
86
E
1436
1492
1492
1436
3.770e+38
1.0
6.219e+38
1.6
9.988e+38
2.6
87
E
1494
1494
1494
1494
1.938e+39
5.1
2.467e+39
6.5
4.406e+39
11.7
88
E
1494
1500
1500
1494
1.938e+39
5.1
2.217e+39
5.9
4.156e+39
11.0
89
E
1502
1502
1502
1502
7.048e+38
1.9
7.237e+38
1.9
1.428e+39
3.8
90
E
1502
1541
1541
1502
7.048e+38
1.9
1.188e+39
3.1
1.893e+39
5.0
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.