- GEORGECHAOITE - NaKZrSi3O92H2O
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. Tetter norm-conserving pseudopotential for Zr.
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: | 33 | P2_1nb | ||||
Lattice parameters (Å): | 11.8360 | 12.9400 | 6.7350 | |||
Angles (°): | 90 | 90 | 90 |
Symmetry (theoretical):
Space group: | 33 | P2_1nb | ||||
Lattice parameters (Å): | 11.5469 | 12.7499 | 6.6166 | |||
Angles (°): | 90 | 90 | 90 |
Cell contents:
Number of atoms: | 84 |
Number of atom types: | 6 |
Chemical composition: | 0 |
Atomic positions (theoretical):
Na: | 0.9979 | 0.3869 | 0.3238 |
K: | 0.7488 | 0.1523 | 0.4251 |
Zr: | 0.2494 | 0.0540 | 0.1529 |
Si: | 0.2785 | 0.2891 | 0.3912 |
Si: | 0.4983 | 0.4178 | 0.3911 |
Si: | 0.7167 | 0.3892 | 0.1515 |
O: | 0.2098 | 0.3953 | 0.3596 |
O: | 0.4159 | 0.3160 | 0.4185 |
O: | 0.7430 | 0.2665 | 0.1023 |
O: | 0.2649 | 0.2108 | 0.2061 |
O: | 0.4254 | 0.0203 | 0.1605 |
O: | 0.5780 | 0.3900 | 0.1974 |
O: | 0.0731 | 0.0706 | 0.0923 |
O: | 0.2404 | 0.0392 | 0.4605 |
O: | 0.7850 | 0.4243 | 0.3480 |
O: | 0.5244 | 0.1310 | 0.4742 |
O: | 0.9724 | 0.2032 | 0.3744 |
H: | 0.4880 | 0.2000 | 0.4493 |
H: | 0.4891 | 0.0846 | 0.3706 |
H: | 0.0076 | 0.1750 | 0.4992 |
H: | 0.0075 | 0.1593 | 0.2666 |
Na: | 0.4979 | 0.6131 | 0.6762 |
K: | 0.2488 | 0.8477 | 0.5749 |
Zr: | 0.7494 | 0.9460 | 0.8471 |
Si: | 0.7785 | 0.7109 | 0.6088 |
Si: | 0.9983 | 0.5822 | 0.6089 |
Si: | 0.2167 | 0.6108 | 0.8485 |
O: | 0.7098 | 0.6047 | 0.6404 |
O: | 0.9159 | 0.6840 | 0.5815 |
O: | 0.2430 | 0.7335 | 0.8977 |
O: | 0.7649 | 0.7892 | 0.7939 |
O: | 0.9254 | 0.9797 | 0.8395 |
O: | 0.0780 | 0.6100 | 0.8026 |
O: | 0.5731 | 0.9294 | 0.9077 |
O: | 0.7404 | 0.9608 | 0.5395 |
O: | 0.2850 | 0.5757 | 0.6520 |
O: | 0.0244 | 0.8690 | 0.5258 |
O: | 0.4724 | 0.7968 | 0.6256 |
H: | 0.9880 | 0.8000 | 0.5507 |
H: | 0.9891 | 0.9154 | 0.6294 |
H: | 0.5076 | 0.8250 | 0.5008 |
H: | 0.5075 | 0.8407 | 0.7334 |
Na: | 0.9979 | 0.8869 | 0.1762 |
K: | 0.7488 | 0.6523 | 0.0749 |
Zr: | 0.2494 | 0.5540 | 0.3471 |
Si: | 0.2785 | 0.7891 | 0.1088 |
Si: | 0.4983 | 0.9178 | 0.1089 |
Si: | 0.7167 | 0.8892 | 0.3485 |
O: | 0.2098 | 0.8953 | 0.1404 |
O: | 0.4159 | 0.8160 | 0.0815 |
O: | 0.7430 | 0.7665 | 0.3977 |
O: | 0.2649 | 0.7108 | 0.2939 |
O: | 0.4254 | 0.5203 | 0.3395 |
O: | 0.5780 | 0.8900 | 0.3026 |
O: | 0.0731 | 0.5706 | 0.4077 |
O: | 0.2404 | 0.5392 | 0.0395 |
O: | 0.7850 | 0.9243 | 0.1520 |
O: | 0.5244 | 0.6310 | 0.0258 |
O: | 0.9724 | 0.7032 | 0.1256 |
H: | 0.4880 | 0.7000 | 0.0507 |
H: | 0.4891 | 0.5846 | 0.1294 |
H: | 0.0076 | 0.6750 | 0.0008 |
H: | 0.0075 | 0.6593 | 0.2334 |
Na: | 0.4979 | 0.1131 | 0.8238 |
K: | 0.2488 | 0.3477 | 0.9251 |
Zr: | 0.7494 | 0.4460 | 0.6529 |
Si: | 0.7785 | 0.2109 | 0.8912 |
Si: | 0.9983 | 0.0822 | 0.8911 |
Si: | 0.2167 | 0.1108 | 0.6515 |
O: | 0.7098 | 0.1047 | 0.8596 |
O: | 0.9159 | 0.1840 | 0.9185 |
O: | 0.2430 | 0.2335 | 0.6023 |
O: | 0.7649 | 0.2892 | 0.7061 |
O: | 0.9254 | 0.4797 | 0.6605 |
O: | 0.0780 | 0.1100 | 0.6974 |
O: | 0.5731 | 0.4294 | 0.5923 |
O: | 0.7404 | 0.4608 | 0.9605 |
O: | 0.2850 | 0.0757 | 0.8480 |
O: | 0.0244 | 0.3690 | 0.9742 |
O: | 0.4724 | 0.2968 | 0.8744 |
H: | 0.9880 | 0.3000 | 0.9493 |
H: | 0.9891 | 0.4154 | 0.8706 |
H: | 0.5076 | 0.3250 | 0.9992 |
H: | 0.5075 | 0.3407 | 0.7666 |
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:
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.
Xmin: | |
Xmax: |
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 |
|||||||
2 | ac |
|||||||
3 | ac |
|||||||
4 | A2 |
1.183e+37
0.0
|
1.626e+37
0.1
|
2.809e+37
0.1
|
||||
5 | A1 |
3.150e+37
0.1
|
4.270e+36
0.0
|
3.577e+37
0.1
|
||||
6 | A1 |
2.436e+38
0.8
|
1.060e+38
0.3
|
3.496e+38
1.1
|
||||
7 | A2 |
2.830e+36
0.0
|
3.891e+36
0.0
|
6.721e+36
0.0
|
||||
8 | B1/B2 |
1.926e+37
0.1
|
2.648e+37
0.1
|
4.575e+37
0.1
|
||||
9 | B1/B2 |
3.629e+37
0.1
|
4.990e+37
0.2
|
8.619e+37
0.3
|
||||
10 | B1/B2 |
3.318e+37
0.1
|
4.562e+37
0.1
|
7.880e+37
0.2
|
||||
11 | A2 |
2.080e+38
0.7
|
2.860e+38
0.9
|
4.940e+38
1.6
|
||||
12 | B1/B2 |
5.537e+36
0.0
|
7.614e+36
0.0
|
1.315e+37
0.0
|
||||
13 | A1 |
7.400e+37
0.2
|
5.230e+37
0.2
|
1.263e+38
0.4
|
||||
14 | B1/B2 |
6.245e+37
0.2
|
8.587e+37
0.3
|
1.483e+38
0.5
|
||||
15 | A2 |
9.191e+37
0.3
|
1.264e+38
0.4
|
2.183e+38
0.7
|
||||
16 | A2 |
4.434e+38
1.4
|
6.096e+38
1.9
|
1.053e+39
3.3
|
||||
17 | A1 |
2.130e+38
0.7
|
7.396e+37
0.2
|
2.869e+38
0.9
|
||||
18 | B1/B2 |
5.010e+37
0.2
|
6.888e+37
0.2
|
1.190e+38
0.4
|
||||
19 | B1/B2 |
4.635e+38
1.5
|
6.373e+38
2.0
|
1.101e+39
3.5
|
||||
20 | A2 |
3.309e+36
0.0
|
4.550e+36
0.0
|
7.859e+36
0.0
|
||||
21 | B1/B2 |
1.221e+37
0.0
|
1.678e+37
0.1
|
2.899e+37
0.1
|
||||
22 | A1 |
9.004e+37
0.3
|
6.278e+37
0.2
|
1.528e+38
0.5
|
||||
23 | B2 |
2.867e+36
0.0
|
3.942e+36
0.0
|
6.809e+36
0.0
|
||||
24 | B1/B2 |
1.029e+38
0.3
|
1.415e+38
0.4
|
2.443e+38
0.8
|
||||
25 | A1 |
4.921e+37
0.2
|
3.689e+37
0.1
|
8.610e+37
0.3
|
||||
26 | A2 |
1.649e+37
0.1
|
2.267e+37
0.1
|
3.916e+37
0.1
|
||||
27 | A1 |
1.067e+38
0.3
|
7.995e+37
0.3
|
1.866e+38
0.6
|
||||
28 | A1 |
1.719e+37
0.1
|
2.363e+37
0.1
|
4.082e+37
0.1
|
||||
29 | B2 |
1.608e+37
0.1
|
2.212e+37
0.1
|
3.820e+37
0.1
|
||||
30 | B1/B2 |
|||||||
31 | A1 |
3.148e+38
1.0
|
8.672e+37
0.3
|
4.015e+38
1.3
|
||||
32 | B2 |
4.809e+37
0.2
|
6.613e+37
0.2
|
1.142e+38
0.4
|
||||
33 | A1 |
6.754e+38
2.1
|
4.974e+38
1.6
|
1.173e+39
3.7
|
||||
34 | B1/B2 |
2.459e+38
0.8
|
3.382e+38
1.1
|
5.841e+38
1.9
|
||||
35 | B1/B2 |
2.640e+38
0.8
|
3.630e+38
1.2
|
6.270e+38
2.0
|
||||
36 | A2 |
1.651e+38
0.5
|
2.270e+38
0.7
|
3.922e+38
1.2
|
||||
37 | B1/B2 |
5.225e+37
0.2
|
7.184e+37
0.2
|
1.241e+38
0.4
|
||||
38 | B1/B2 |
6.118e+36
0.0
|
8.412e+36
0.0
|
1.453e+37
0.0
|
||||
39 | A2 |
3.044e+37
0.1
|
4.186e+37
0.1
|
7.230e+37
0.2
|
||||
40 | B1/B2 |
6.045e+36
0.0
|
8.312e+36
0.0
|
1.436e+37
0.0
|
||||
41 | B1/B2 |
3.589e+37
0.1
|
4.935e+37
0.2
|
8.525e+37
0.3
|
||||
42 | A1 |
8.268e+38
2.6
|
1.996e+37
0.1
|
8.467e+38
2.7
|
||||
43 | A2 |
5.732e+37
0.2
|
7.881e+37
0.2
|
1.361e+38
0.4
|
||||
44 | B1/B2 |
8.299e+38
2.6
|
1.141e+39
3.6
|
1.971e+39
6.2
|
||||
45 | A1 |
1.348e+38
0.4
|
9.221e+36
0.0
|
1.440e+38
0.5
|
||||
46 | A2 |
1.586e+37
0.1
|
2.181e+37
0.1
|
3.768e+37
0.1
|
||||
47 | B1/B2 |
7.961e+37
0.3
|
1.095e+38
0.3
|
1.891e+38
0.6
|
||||
48 | B1/B2 |
2.924e+37
0.1
|
4.020e+37
0.1
|
6.944e+37
0.2
|
||||
49 | B1/B2 |
9.148e+38
2.9
|
1.258e+39
4.0
|
2.173e+39
6.9
|
||||
50 | A1 |
3.785e+37
0.1
|
2.463e+37
0.1
|
6.248e+37
0.2
|
||||
51 | A2 |
1.500e+38
0.5
|
2.062e+38
0.7
|
3.562e+38
1.1
|
||||
52 | B1/B2 |
1.606e+38
0.5
|
2.209e+38
0.7
|
3.815e+38
1.2
|
||||
53 | B1/B2 |
1.403e+37
0.0
|
1.929e+37
0.1
|
3.332e+37
0.1
|
||||
54 | A1 |
1.533e+38
0.5
|
2.344e+37
0.1
|
1.768e+38
0.6
|
||||
55 | B2 |
1.011e+38
0.3
|
1.390e+38
0.4
|
2.400e+38
0.8
|
||||
56 | A2 |
6.234e+37
0.2
|
8.571e+37
0.3
|
1.481e+38
0.5
|
||||
57 | B1/B2 |
2.663e+38
0.8
|
3.662e+38
1.2
|
6.326e+38
2.0
|
||||
58 | B1/B2 |
2.425e+38
0.8
|
3.335e+38
1.1
|
5.760e+38
1.8
|
||||
59 | A1 |
5.751e+38
1.8
|
1.465e+38
0.5
|
7.216e+38
2.3
|
||||
60 | A2 |
|||||||
61 | A1 |
5.248e+38
1.7
|
3.782e+37
0.1
|
5.627e+38
1.8
|
||||
62 | B1/B2 |
3.361e+37
0.1
|
4.622e+37
0.1
|
7.983e+37
0.3
|
||||
63 | B1/B2 |
1.407e+38
0.4
|
1.934e+38
0.6
|
3.341e+38
1.1
|
||||
64 | A1 |
3.926e+37
0.1
|
3.934e+36
0.0
|
4.320e+37
0.1
|
||||
65 | A2 |
3.354e+36
0.0
|
4.612e+36
0.0
|
7.966e+36
0.0
|
||||
66 | A2 |
8.607e+37
0.3
|
1.183e+38
0.4
|
2.044e+38
0.6
|
||||
67 | B1/B2 |
6.541e+36
0.0
|
8.994e+36
0.0
|
1.553e+37
0.0
|
||||
68 | B1/B2 |
1.353e+38
0.4
|
1.861e+38
0.6
|
3.214e+38
1.0
|
||||
69 | A1 |
1.639e+38
0.5
|
1.106e+38
0.4
|
2.744e+38
0.9
|
||||
70 | A2 |
1.175e+36
0.0
|
1.615e+36
0.0
|
2.790e+36
0.0
|
||||
71 | B1/B2 |
1.146e+37
0.0
|
1.576e+37
0.0
|
2.723e+37
0.1
|
||||
72 | A2 |
1.650e+38
0.5
|
2.268e+38
0.7
|
3.918e+38
1.2
|
||||
73 | B1/B2 |
3.960e+38
1.3
|
5.445e+38
1.7
|
9.405e+38
3.0
|
||||
74 | B1/B2 |
3.052e+38
1.0
|
4.196e+38
1.3
|
7.248e+38
2.3
|
||||
75 | A1 |
2.862e+38
0.9
|
1.887e+38
0.6
|
4.749e+38
1.5
|
||||
76 | B1/B2 |
4.392e+38
1.4
|
6.040e+38
1.9
|
1.043e+39
3.3
|
||||
77 | A1 |
1.152e+39
3.7
|
3.270e+38
1.0
|
1.479e+39
4.7
|
||||
78 | B1/B2 |
4.197e+38
1.3
|
5.770e+38
1.8
|
9.967e+38
3.2
|
||||
79 | B1/B2 |
|||||||
80 | A2 |
2.993e+37
0.1
|
4.116e+37
0.1
|
7.109e+37
0.2
|
||||
81 | A1 |
6.146e+38
1.9
|
4.200e+38
1.3
|
1.035e+39
3.3
|
||||
82 | A2 |
6.757e+35
0.0
|
9.292e+35
0.0
|
1.605e+36
0.0
|
||||
83 | B1/B2 |
5.347e+37
0.2
|
7.352e+37
0.2
|
1.270e+38
0.4
|
||||
84 | B1/B2 |
3.411e+38
1.1
|
4.690e+38
1.5
|
8.100e+38
2.6
|
||||
85 | A1 |
8.590e+38
2.7
|
3.431e+37
0.1
|
8.933e+38
2.8
|
||||
86 | B2 |
4.926e+38
1.6
|
6.773e+38
2.1
|
1.170e+39
3.7
|
||||
87 | A1 |
1.269e+39
4.0
|
4.914e+37
0.2
|
1.318e+39
4.2
|
||||
88 | A2 |
1.071e+39
3.4
|
1.472e+39
4.7
|
2.543e+39
8.1
|
||||
89 | B1/B2 |
5.128e+37
0.2
|
7.051e+37
0.2
|
1.218e+38
0.4
|
||||
90 | B1/B2 |
9.142e+37
0.3
|
1.257e+38
0.4
|
2.171e+38
0.7
|
||||
91 | A1 |
3.689e+38
1.2
|
3.460e+37
0.1
|
4.035e+38
1.3
|
||||
92 | B1/B2 |
1.292e+38
0.4
|
1.776e+38
0.6
|
3.068e+38
1.0
|
||||
93 | A2 |
3.081e+38
1.0
|
4.236e+38
1.3
|
7.317e+38
2.3
|
||||
94 | B1/B2 |
2.789e+38
0.9
|
3.835e+38
1.2
|
6.624e+38
2.1
|
||||
95 | B1/B2 |
6.737e+38
2.1
|
9.263e+38
2.9
|
1.600e+39
5.1
|
||||
96 | A1 |
1.357e+39
4.3
|
4.873e+37
0.2
|
1.406e+39
4.5
|
||||
97 | A2 |
1.788e+38
0.6
|
2.459e+38
0.8
|
4.247e+38
1.3
|
||||
98 | A2 |
2.912e+37
0.1
|
4.004e+37
0.1
|
6.916e+37
0.2
|
||||
99 | B1/B2 |
1.427e+38
0.5
|
1.962e+38
0.6
|
3.388e+38
1.1
|
||||
100 | B1/B2 |
4.442e+38
1.4
|
6.108e+38
1.9
|
1.055e+39
3.3
|
||||
101 | A1 |
6.888e+38
2.2
|
4.315e+38
1.4
|
1.120e+39
3.6
|
||||
102 | B1/B2 |
2.492e+37
0.1
|
3.427e+37
0.1
|
5.920e+37
0.2
|
||||
103 | A2 |
1.018e+38
0.3
|
1.400e+38
0.4
|
2.419e+38
0.8
|
||||
104 | B1/B2 |
1.124e+38
0.4
|
1.545e+38
0.5
|
2.669e+38
0.8
|
||||
105 | A2 |
5.517e+38
1.7
|
7.586e+38
2.4
|
1.310e+39
4.2
|
||||
106 | A1 |
2.546e+38
0.8
|
1.823e+38
0.6
|
4.370e+38
1.4
|
||||
107 | B1/B2 |
3.360e+37
0.1
|
4.621e+37
0.1
|
7.981e+37
0.3
|
||||
108 | A1 |
4.360e+37
0.1
|
1.649e+37
0.1
|
6.010e+37
0.2
|
||||
109 | B1/B2 |
9.310e+36
0.0
|
1.280e+37
0.0
|
2.211e+37
0.1
|
||||
110 | B1/B2 |
3.698e+38
1.2
|
5.085e+38
1.6
|
8.784e+38
2.8
|
||||
111 | B1/B2 |
1.083e+39
3.4
|
1.490e+39
4.7
|
2.573e+39
8.2
|
||||
112 | A2 |
1.301e+38
0.4
|
1.789e+38
0.6
|
3.090e+38
1.0
|
||||
113 | B1/B2 |
7.187e+36
0.0
|
9.883e+36
0.0
|
1.707e+37
0.1
|
||||
114 | A2 |
3.850e+37
0.1
|
5.293e+37
0.2
|
9.143e+37
0.3
|
||||
115 | B1/B2 |
6.830e+38
2.2
|
9.391e+38
3.0
|
1.622e+39
5.1
|
||||
116 | A1 |
2.625e+39
8.3
|
1.268e+39
4.0
|
3.893e+39
12.3
|
||||
117 | B1/B2 |
7.935e+38
2.5
|
1.091e+39
3.5
|
1.885e+39
6.0
|
||||
118 | A1 |
1.537e+38
0.5
|
1.047e+38
0.3
|
2.584e+38
0.8
|
||||
119 | B1/B2 |
3.425e+38
1.1
|
4.709e+38
1.5
|
8.134e+38
2.6
|
||||
120 | A2 |
5.972e+38
1.9
|
8.212e+38
2.6
|
1.418e+39
4.5
|
||||
121 | A1 |
1.869e+39
5.9
|
1.123e+39
3.6
|
2.992e+39
9.5
|
||||
122 | B1/B2 |
6.089e+38
1.9
|
8.373e+38
2.7
|
1.446e+39
4.6
|
||||
123 | B1/B2 |
1.373e+38
0.4
|
1.889e+38
0.6
|
3.262e+38
1.0
|
||||
124 | A2 |
3.216e+38
1.0
|
4.422e+38
1.4
|
7.637e+38
2.4
|
||||
125 | B1/B2 |
2.525e+38
0.8
|
3.472e+38
1.1
|
5.998e+38
1.9
|
||||
126 | A2 |
7.507e+37
0.2
|
1.032e+38
0.3
|
1.783e+38
0.6
|
||||
127 | B1/B2 |
1.223e+39
3.9
|
1.682e+39
5.3
|
2.905e+39
9.2
|
||||
128 | B1/B2 |
1.794e+38
0.6
|
2.467e+38
0.8
|
4.261e+38
1.4
|
||||
129 | A1 |
7.408e+38
2.3
|
4.058e+38
1.3
|
1.147e+39
3.6
|
||||
130 | A1 |
1.110e+39
3.5
|
1.814e+38
0.6
|
1.291e+39
4.1
|
||||
131 | A2 |
1.505e+39
4.8
|
2.069e+39
6.6
|
3.574e+39
11.3
|
||||
132 | A1 |
4.857e+39
15.4
|
1.931e+38
0.6
|
5.050e+39
16.0
|
||||
133 | B1/B2 |
3.569e+38
1.1
|
4.908e+38
1.6
|
8.477e+38
2.7
|
||||
134 | B1/B2 |
3.704e+37
0.1
|
5.093e+37
0.2
|
8.797e+37
0.3
|
||||
135 | A2 |
3.943e+38
1.3
|
5.421e+38
1.7
|
9.364e+38
3.0
|
||||
136 | A2 |
4.045e+38
1.3
|
5.561e+38
1.8
|
9.606e+38
3.0
|
||||
137 | B2 |
9.142e+36
0.0
|
1.455e+37
0.0
|
2.369e+37
0.1
|
||||
138 | B1/B2 |
1.850e+38
0.6
|
2.544e+38
0.8
|
4.394e+38
1.4
|
||||
139 | A1 |
4.591e+38
1.5
|
3.335e+37
0.1
|
4.925e+38
1.6
|
||||
140 | B1/B2 |
3.273e+38
1.0
|
4.500e+38
1.4
|
7.773e+38
2.5
|
||||
141 | A2 |
1.130e+38
0.4
|
1.554e+38
0.5
|
2.684e+38
0.9
|
||||
142 | A1 |
3.483e+38
1.1
|
1.088e+36
0.0
|
3.494e+38
1.1
|
||||
143 | B1/B2 |
9.221e+37
0.3
|
1.268e+38
0.4
|
2.190e+38
0.7
|
||||
144 | A1 |
3.141e+40
99.6
|
1.333e+38
0.4
|
3.154e+40
100.0
|
||||
145 | B1/B2 |
4.182e+36
0.0
|
5.751e+36
0.0
|
9.933e+36
0.0
|
||||
146 | A2 |
5.050e+38
1.6
|
6.944e+38
2.2
|
1.199e+39
3.8
|
||||
147 | B1/B2 |
1.824e+38
0.6
|
2.508e+38
0.8
|
4.332e+38
1.4
|
||||
148 | B1/B2 |
4.575e+37
0.1
|
6.290e+37
0.2
|
1.087e+38
0.3
|
||||
149 | A2 |
|||||||
150 | A1 |
6.345e+39
20.1
|
5.264e+37
0.2
|
6.398e+39
20.3
|
||||
151 | B1/B2 |
1.047e+38
0.3
|
1.439e+38
0.5
|
2.486e+38
0.8
|
||||
152 | A1 |
8.072e+38
2.6
|
1.366e+38
0.4
|
9.437e+38
3.0
|
||||
153 | B1/B2 |
2.579e+38
0.8
|
3.547e+38
1.1
|
6.126e+38
1.9
|
||||
154 | B1/B2 |
2.660e+37
0.1
|
3.658e+37
0.1
|
6.318e+37
0.2
|
||||
155 | A2 |
9.127e+35
0.0
|
1.255e+36
0.0
|
2.168e+36
0.0
|
||||
156 | B1/B2 |
1.440e+37
0.0
|
1.981e+37
0.1
|
3.421e+37
0.1
|
||||
157 | A2 |
6.836e+37
0.2
|
9.400e+37
0.3
|
1.624e+38
0.5
|
||||
158 | B1/B2 |
5.884e+38
1.9
|
8.090e+38
2.6
|
1.397e+39
4.4
|
||||
159 | B1/B2 |
4.208e+37
0.1
|
5.785e+37
0.2
|
9.993e+37
0.3
|
||||
160 | A1 |
8.940e+37
0.3
|
2.869e+37
0.1
|
1.181e+38
0.4
|
||||
161 | A1 |
2.244e+38
0.7
|
7.442e+37
0.2
|
2.988e+38
0.9
|
||||
162 | B1 |
2.515e+38
0.8
|
3.458e+38
1.1
|
5.972e+38
1.9
|
||||
163 | A2 |
2.528e+38
0.8
|
3.476e+38
1.1
|
6.003e+38
1.9
|
||||
164 | B1/B2 |
3.673e+38
1.2
|
5.050e+38
1.6
|
8.723e+38
2.8
|
||||
165 | B1/B2 |
2.248e+38
0.7
|
3.091e+38
1.0
|
5.339e+38
1.7
|
||||
166 | A1 |
9.843e+39
31.2
|
6.418e+37
0.2
|
9.908e+39
31.4
|
||||
167 | B1/B2 |
3.317e+38
1.1
|
4.561e+38
1.4
|
7.878e+38
2.5
|
||||
168 | A2 |
4.171e+37
0.1
|
5.735e+37
0.2
|
9.906e+37
0.3
|
||||
169 | A2 |
1.390e+37
0.0
|
1.911e+37
0.1
|
3.300e+37
0.1
|
||||
170 | B1/B2 |
1.288e+37
0.0
|
1.771e+37
0.1
|
3.059e+37
0.1
|
||||
171 | A1 |
1.101e+39
3.5
|
7.223e+38
2.3
|
1.823e+39
5.8
|
||||
172 | B1/B2 |
2.810e+37
0.1
|
3.864e+37
0.1
|
6.673e+37
0.2
|
||||
173 | A1 |
7.874e+38
2.5
|
4.040e+38
1.3
|
1.191e+39
3.8
|
||||
174 | B1/B2 |
1.621e+38
0.5
|
2.229e+38
0.7
|
3.849e+38
1.2
|
||||
175 | B1/B2 |
9.486e+37
0.3
|
1.304e+38
0.4
|
2.253e+38
0.7
|
||||
176 | A2 |
4.521e+36
0.0
|
6.217e+36
0.0
|
1.074e+37
0.0
|
||||
177 | B1/B2 |
9.308e+35
0.0
|
1.280e+36
0.0
|
2.211e+36
0.0
|
||||
178 | A2 |
1.672e+38
0.5
|
2.299e+38
0.7
|
3.970e+38
1.3
|
||||
179 | B1/B2 |
1.712e+38
0.5
|
2.354e+38
0.7
|
4.067e+38
1.3
|
||||
180 | A1 |
5.109e+38
1.6
|
3.412e+38
1.1
|
8.521e+38
2.7
|
||||
181 | A1 |
2.957e+37
0.1
|
2.047e+37
0.1
|
5.004e+37
0.2
|
||||
182 | A2 |
4.606e+36
0.0
|
6.333e+36
0.0
|
1.094e+37
0.0
|
||||
183 | B2 |
2.252e+37
0.1
|
3.097e+37
0.1
|
5.350e+37
0.2
|
||||
184 | B1/B2 |
5.455e+37
0.2
|
7.500e+37
0.2
|
1.295e+38
0.4
|
||||
185 | A1 |
1.013e+37
0.0
|
5.635e+36
0.0
|
1.576e+37
0.0
|
||||
186 | B1/B2 |
3.034e+37
0.1
|
4.171e+37
0.1
|
7.205e+37
0.2
|
||||
187 | B1/B2 |
7.210e+37
0.2
|
9.914e+37
0.3
|
1.712e+38
0.5
|
||||
188 | A2 |
5.814e+37
0.2
|
7.994e+37
0.3
|
1.381e+38
0.4
|
||||
189 | B1/B2 |
2.257e+36
0.0
|
3.103e+36
0.0
|
5.360e+36
0.0
|
||||
190 | A2 |
2.880e+37
0.1
|
3.961e+37
0.1
|
6.841e+37
0.2
|
||||
191 | B1/B2 |
8.176e+37
0.3
|
1.124e+38
0.4
|
1.942e+38
0.6
|
||||
192 | A1 |
2.245e+38
0.7
|
1.642e+38
0.5
|
3.888e+38
1.2
|
||||
193 | A2 |
3.359e+38
1.1
|
4.618e+38
1.5
|
7.977e+38
2.5
|
||||
194 | B1/B2 |
2.105e+38
0.7
|
2.895e+38
0.9
|
5.000e+38
1.6
|
||||
195 | B1/B2 |
4.591e+38
1.5
|
6.313e+38
2.0
|
1.090e+39
3.5
|
||||
196 | A1 |
6.475e+39
20.5
|
4.667e+39
14.8
|
1.114e+40
35.3
|
||||
197 | A1 |
9.279e+39
29.4
|
6.959e+39
22.1
|
1.624e+40
51.5
|
||||
198 | B1/B2 |
3.725e+38
1.2
|
5.122e+38
1.6
|
8.847e+38
2.8
|
||||
199 | A2 |
1.255e+38
0.4
|
1.726e+38
0.5
|
2.981e+38
0.9
|
||||
200 | B1/B2 |
5.968e+37
0.2
|
8.206e+37
0.3
|
1.417e+38
0.4
|
||||
201 | A2 |
1.179e+39
3.7
|
1.621e+39
5.1
|
2.801e+39
8.9
|
||||
202 | A1 |
5.316e+38
1.7
|
3.939e+38
1.2
|
9.255e+38
2.9
|
||||
203 | B1/B2 |
8.195e+38
2.6
|
1.127e+39
3.6
|
1.946e+39
6.2
|
||||
204 | B1/B2 |
1.939e+37
0.1
|
2.667e+37
0.1
|
4.606e+37
0.1
|
||||
205 | A1 |
8.503e+38
2.7
|
5.992e+38
1.9
|
1.450e+39
4.6
|
||||
206 | B1/B2 |
1.387e+38
0.4
|
1.908e+38
0.6
|
3.295e+38
1.0
|
||||
207 | A1 |
1.388e+39
4.4
|
8.919e+38
2.8
|
2.280e+39
7.2
|
||||
208 | A2 |
7.647e+37
0.2
|
1.051e+38
0.3
|
1.816e+38
0.6
|
||||
209 | B1/B2 |
9.105e+35
0.0
|
1.252e+36
0.0
|
2.162e+36
0.0
|
||||
210 | A1 |
2.367e+38
0.8
|
7.440e+37
0.2
|
3.111e+38
1.0
|
||||
211 | A2 |
9.099e+38
2.9
|
1.251e+39
4.0
|
2.161e+39
6.9
|
||||
212 | B1/B2 |
2.391e+38
0.8
|
3.288e+38
1.0
|
5.678e+38
1.8
|
||||
213 | B1/B2 |
1.126e+37
0.0
|
1.548e+37
0.0
|
2.674e+37
0.1
|
||||
214 | B1/B2 |
|||||||
215 | B1/B2 |
5.790e+37
0.2
|
7.961e+37
0.3
|
1.375e+38
0.4
|
||||
216 | A2 |
1.134e+38
0.4
|
1.559e+38
0.5
|
2.692e+38
0.9
|
||||
217 | A1 |
4.413e+39
14.0
|
1.033e+39
3.3
|
5.446e+39
17.3
|
||||
218 | A1 |
3.160e+39
10.0
|
2.370e+39
7.5
|
5.530e+39
17.5
|
||||
219 | B1/B2 |
2.000e+38
0.6
|
2.749e+38
0.9
|
4.749e+38
1.5
|
||||
220 | A2 |
2.146e+38
0.7
|
2.951e+38
0.9
|
5.098e+38
1.6
|
||||
221 | A2 |
3.467e+35
0.0
|
4.767e+35
0.0
|
8.235e+35
0.0
|
||||
222 | B1/B2 |
1.633e+38
0.5
|
2.245e+38
0.7
|
3.878e+38
1.2
|
||||
223 | A1 |
2.494e+39
7.9
|
8.336e+38
2.6
|
3.328e+39
10.6
|
||||
224 | B1/B2 |
8.167e+36
0.0
|
1.123e+37
0.0
|
1.940e+37
0.1
|
||||
225 | B1/B2 |
7.679e+37
0.2
|
1.056e+38
0.3
|
1.824e+38
0.6
|
||||
226 | B1/B2 |
6.013e+37
0.2
|
8.268e+37
0.3
|
1.428e+38
0.5
|
||||
227 | A2 |
1.968e+38
0.6
|
2.706e+38
0.9
|
4.674e+38
1.5
|
||||
228 | B1/B2 |
2.011e+36
0.0
|
2.766e+36
0.0
|
4.777e+36
0.0
|
||||
229 | B1/B2 |
2.386e+37
0.1
|
3.281e+37
0.1
|
5.667e+37
0.2
|
||||
230 | A2 |
3.151e+37
0.1
|
4.332e+37
0.1
|
7.483e+37
0.2
|
||||
231 | A1 |
1.352e+36
0.0
|
4.187e+35
0.0
|
1.771e+36
0.0
|
||||
232 | B1/B2 |
5.229e+37
0.2
|
7.190e+37
0.2
|
1.242e+38
0.4
|
||||
233 | A1 |
1.982e+38
0.6
|
4.750e+37
0.2
|
2.457e+38
0.8
|
||||
234 | B1/B2 |
3.001e+37
0.1
|
4.126e+37
0.1
|
7.128e+37
0.2
|
||||
235 | A2 |
1.465e+36
0.0
|
2.015e+36
0.0
|
3.480e+36
0.0
|
||||
236 | B1/B2 |
9.452e+36
0.0
|
1.300e+37
0.0
|
2.245e+37
0.1
|
||||
237 | A1 |
2.287e+39
7.3
|
2.000e+38
0.6
|
2.487e+39
7.9
|
||||
238 | B1/B2 |
4.014e+39
12.7
|
5.520e+39
17.5
|
9.534e+39
30.2
|
||||
239 | B1/B2 |
7.808e+39
24.8
|
1.074e+40
34.0
|
1.854e+40
58.8
|
||||
240 | A2 |
2.690e+38
0.9
|
3.699e+38
1.2
|
6.389e+38
2.0
|
||||
241 | B1/B2 |
1.221e+39
3.9
|
1.679e+39
5.3
|
2.900e+39
9.2
|
||||
242 | A1 |
2.823e+40
89.5
|
2.405e+39
7.6
|
3.063e+40
97.1
|
||||
243 | A2 |
8.628e+39
27.4
|
1.186e+40
37.6
|
2.049e+40
65.0
|
||||
244 | B1/B2 |
1.374e+38
0.4
|
1.889e+38
0.6
|
3.263e+38
1.0
|
||||
245 | A1 |
2.311e+40
73.3
|
2.828e+39
9.0
|
2.594e+40
82.2
|
||||
246 | B1/B2 |
3.314e+39
10.5
|
4.557e+39
14.4
|
7.871e+39
25.0
|
||||
247 | B1/B2 |
2.563e+38
0.8
|
3.524e+38
1.1
|
6.087e+38
1.9
|
||||
248 | A2 |
3.302e+39
10.5
|
4.540e+39
14.4
|
7.841e+39
24.9
|
||||
249 | A1 |
2.672e+40
84.7
|
1.804e+39
5.7
|
2.853e+40
90.5
|
||||
250 | B1/B2 |
2.548e+39
8.1
|
3.504e+39
11.1
|
6.052e+39
19.2
|
||||
251 | B1/B2 |
7.330e+38
2.3
|
1.008e+39
3.2
|
1.741e+39
5.5
|
||||
252 | A2 |
3.590e+38
1.1
|
4.936e+38
1.6
|
8.525e+38
2.7
|
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.