-    PARALSTONITE     -    BaCa(CO3)2

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:  150  P321 
Lattice parameters (Å):  8.6920  8.6920  6.1480 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  150  P321 
Lattice parameters (Å):  8.6043  8.6043  5.9690 
Angles (°):  90  90  120 

Cell contents: 

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

Atomic positions (theoretical):

Ba:  0.6886  1.0000  0.0000 
Ca:  0.3637  1.0000  0.5000 
C:  0.3333  0.6667  0.3569 
C:  0.3333  0.6667  0.8213 
C:  0.0000  1.0000  0.2636 
O:  0.1907  0.6780  0.3607 
O:  0.1786  0.5247  0.8240 
O:  0.1505  0.0045  0.2566 
Ba:  0.3114  0.3114  0.0000 
Ca:  0.6363  0.6363  0.5000 
O:  0.4873  0.8093  0.3607 
O:  0.3460  0.8214  0.8240 
O:  0.8540  0.8495  0.2566 
Ba:  0.0000  0.6886  0.0000 
Ca:  0.0000  0.3637  0.5000 
C:  0.6667  0.3333  0.6431 
C:  0.6667  0.3333  0.1787 
C:  0.0000  1.0000  0.7364 
O:  0.6780  0.1907  0.6393 
O:  0.5247  0.1786  0.1760 
O:  0.0045  0.1505  0.7434 
O:  0.3220  0.5127  0.3607 
O:  0.4753  0.6540  0.8240 
O:  0.9955  0.1460  0.2566 
O:  0.5127  0.3220  0.6393 
O:  0.6540  0.4753  0.1760 
O:  0.1460  0.9955  0.7434 
O:  0.8093  0.4873  0.6393 
O:  0.8214  0.3460  0.1760 
O:  0.8495  0.8540  0.7434 
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.

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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
E
72
72
72
72
4.119e+39
11.7
5.439e+39
15.5
9.558e+39
27.2
5
E
72
72
72
72
4.119e+39
11.7
4.936e+39
14.1
9.055e+39
25.8
6
A2
98
98
98
98
7
E
106
106
106
106
2.795e+39
8.0
3.587e+39
10.2
6.383e+39
18.2
8
E
106
106
106
106
2.795e+39
8.0
3.226e+39
9.2
6.021e+39
17.2
9
A1
108
108
108
108
3.240e+38
0.9
2.927e+38
0.8
6.167e+38
1.8
10
E
108
108
108
108
3.240e+38
0.9
5.327e+38
1.5
8.567e+38
2.4
11
E
109
109
109
109
6.214e+37
0.2
3.104e+37
0.1
9.318e+37
0.3
12
E
128
128
128
128
4.256e+39
12.1
4.833e+39
13.8
9.089e+39
25.9
13
E
128
129
129
128
4.256e+39
12.1
7.145e+39
20.4
1.140e+40
32.5
14
A2
144
144
144
149
15
A2
149
149
149
149
1.023e+40
29.1
1.359e+40
38.7
2.382e+40
67.9
16
A1
149
150
150
153
1.023e+40
29.1
1.239e+40
35.3
2.262e+40
64.5
17
E
153
153
153
153
1.356e+39
3.9
9.860e+38
2.8
2.342e+39
6.7
18
E
157
157
157
157
6.381e+39
18.2
8.686e+39
24.7
1.507e+40
42.9
19
E
157
157
157
157
6.381e+39
18.2
9.359e+39
26.7
1.574e+40
44.8
20
E
157
157
157
167
21
A1
167
167
167
170
1.997e+39
5.7
1.410e+38
0.4
2.138e+39
6.1
22
A2
180
180
180
180
1.795e+39
5.1
2.257e+39
6.4
4.052e+39
11.5
23
A1
180
180
180
180
1.795e+39
5.1
2.908e+39
8.3
4.703e+39
13.4
24
E
184
184
184
185
25
E
185
185
185
185
3.294e+39
9.4
3.544e+39
10.1
6.838e+39
19.5
26
E
185
189
189
187
3.294e+39
9.4
5.557e+39
15.8
8.851e+39
25.2
27
E
190
190
190
190
6.312e+39
18.0
7.380e+39
21.0
1.369e+40
39.0
28
E
190
195
195
190
6.312e+39
18.0
6.825e+39
19.4
1.314e+40
37.4
29
E
195
197
197
195
8.494e+37
0.2
1.779e+37
0.1
1.027e+38
0.3
30
A2
199
199
199
199
5.828e+38
1.7
6.910e+38
2.0
1.274e+39
3.6
31
E
199
199
199
199
5.828e+38
1.7
6.339e+38
1.8
1.217e+39
3.5
32
E
200
200
200
204
33
A2
217
217
217
217
34
A1
222
222
222
222
1.175e+39
3.3
1.584e+39
4.5
2.759e+39
7.9
35
E
222
223
223
222
1.175e+39
3.3
1.766e+39
5.0
2.942e+39
8.4
36
E
234
234
234
234
4.841e+38
1.4
8.303e+36
0.0
4.924e+38
1.4
37
E
238
238
238
238
38
E
239
239
239
239
7.645e+38
2.2
3.563e+37
0.1
8.002e+38
2.3
39
A2
242
242
242
242
9.589e+37
0.3
9.540e+37
0.3
1.913e+38
0.5
40
A1
242
248
248
242
9.590e+37
0.3
1.026e+38
0.3
1.985e+38
0.6
41
E
249
249
249
249
1.743e+39
5.0
2.326e+39
6.6
4.069e+39
11.6
42
E
249
254
254
249
1.743e+39
5.0
2.664e+39
7.6
4.407e+39
12.6
43
E
256
256
256
256
1.951e+39
5.6
1.471e+39
4.2
3.422e+39
9.8
44
E
256
260
260
256
1.951e+39
5.6
2.590e+39
7.4
4.542e+39
12.9
45
A2
260
262
262
266
46
A1
266
266
266
266
4.149e+38
1.2
3.258e+38
0.9
7.407e+38
2.1
47
E
266
267
267
267
4.149e+38
1.2
6.303e+38
1.8
1.045e+39
3.0
48
E
267
271
271
267
8.218e+38
2.3
3.528e+38
1.0
1.175e+39
3.3
49
A2
271
278
278
283
50
E
283
283
283
283
3.255e+38
0.9
2.989e+38
0.9
6.244e+38
1.8
51
E
283
302
302
304
3.255e+38
0.9
3.574e+38
1.0
6.829e+38
1.9
52
A1
304
304
304
321
9.545e+38
2.7
5.048e+38
1.4
1.459e+39
4.2
53
E
321
321
321
321
1.602e+39
4.6
1.210e+39
3.4
2.813e+39
8.0
54
E
321
355
355
338
1.602e+39
4.6
2.297e+39
6.5
3.899e+39
11.1
55
E
684
684
684
684
2.070e+39
5.9
1.650e+39
4.7
3.720e+39
10.6
56
E
684
684
684
684
2.070e+39
5.9
3.188e+39
9.1
5.258e+39
15.0
57
E
688
688
688
688
1.228e+39
3.5
1.079e+39
3.1
2.307e+39
6.6
58
E
688
688
688
688
1.228e+39
3.5
1.379e+39
3.9
2.608e+39
7.4
59
E
690
690
690
690
4.233e+38
1.2
4.195e+38
1.2
8.428e+38
2.4
60
E
690
690
690
690
4.233e+38
1.2
7.108e+38
2.0
1.134e+39
3.2
61
E
698
698
698
698
1.624e+38
0.5
1.355e+38
0.4
2.980e+38
0.8
62
E
698
699
699
698
1.624e+38
0.5
1.886e+38
0.5
3.510e+38
1.0
63
E
699
699
699
699
1.013e+39
2.9
7.603e+38
2.2
1.773e+39
5.1
64
E
699
699
699
699
1.013e+39
2.9
1.416e+39
4.0
2.429e+39
6.9
65
E
701
701
701
701
1.870e+38
0.5
2.443e+38
0.7
4.313e+38
1.2
66
E
701
701
701
701
1.870e+38
0.5
2.936e+38
0.8
4.806e+38
1.4
67
A2
836
836
836
836
68
A1
836
836
836
840
9.943e+37
0.3
2.400e+35
0.0
9.967e+37
0.3
69
A2
844
844
844
855
70
A2
878
878
878
879
71
A1
879
879
879
879
9.408e+38
2.7
4.124e+37
0.1
9.820e+38
2.8
72
A1
882
882
882
882
1.378e+39
3.9
1.662e+38
0.5
1.544e+39
4.4
73
A2
1072
1072
1072
1073
74
A1
1073
1073
1073
1073
1.942e+40
55.3
1.605e+38
0.5
1.958e+40
55.8
75
A1
1077
1077
1077
1077
1.934e+39
5.5
3.784e+37
0.1
1.972e+39
5.6
76
A2
1077
1077
1077
1077
3.442e+40
98.1
6.737e+38
1.9
3.510e+40
100.0
77
A2
1102
1102
1102
1102
78
A1
1106
1106
1106
1106
2.415e+40
68.8
5.550e+38
1.6
2.471e+40
70.4
79
E
1406
1406
1406
1406
2.971e+38
0.8
3.959e+38
1.1
6.930e+38
2.0
80
E
1406
1406
1406
1406
2.971e+38
0.8
3.617e+38
1.0
6.589e+38
1.9
81
E
1422
1422
1422
1422
4.366e+38
1.2
5.675e+38
1.6
1.004e+39
2.9
82
E
1422
1422
1422
1422
4.366e+38
1.2
5.116e+38
1.5
9.482e+38
2.7
83
E
1436
1436
1436
1436
2.766e+38
0.8
3.476e+38
1.0
6.243e+38
1.8
84
E
1436
1436
1436
1436
2.766e+38
0.8
3.126e+38
0.9
5.893e+38
1.7
85
E
1451
1451
1451
1451
3.767e+38
1.1
4.382e+38
1.2
8.148e+38
2.3
86
E
1451
1506
1506
1451
3.767e+38
1.1
6.293e+38
1.8
1.006e+39
2.9
87
E
1509
1509
1509
1509
1.902e+39
5.4
2.511e+39
7.2
4.413e+39
12.6
88
E
1509
1518
1518
1509
1.902e+39
5.4
2.278e+39
6.5
4.180e+39
11.9
89
E
1521
1521
1521
1521
5.191e+38
1.5
4.262e+38
1.2
9.453e+38
2.7
90
E
1521
1559
1559
1521
5.191e+38
1.5
8.167e+38
2.3
1.336e+39
3.8
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.