- TRABZONITE - Ca4[Si3O9(OH)]OH
Theoretical atomic positions. Lattice parameters fixed as 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: | 40 | Ama2 | ||||
Lattice parameters (Å): | 20.5805 | 10.3240 | 9.1053 | |||
Angles (°): | 90 | 90 | 90 |
Symmetry (theoretical):
Space group: | 40 | Ama2 | ||||
Lattice parameters (Å): | 20.5460 | 6.8906 | 6.8906 | |||
Angles (°): | 97.43 | 90 | 90 |
Cell contents:
Number of atoms: | 80 |
Number of atom types: | 4 |
Chemical composition: | 0 |
Atomic positions (theoretical):
Ca: | 0.3538 | 0.1606 | 0.9608 |
Ca: | 0.3627 | 0.5341 | 0.3455 |
Ca: | 0.2500 | 0.8607 | 0.6199 |
Ca: | 0.5000 | 0.6233 | 0.6233 |
Ca: | 0.2500 | 0.7819 | 0.1150 |
Ca: | 0.5000 | 0.2159 | 0.2159 |
Si: | 0.3730 | 0.6402 | 0.8759 |
Si: | 0.4964 | 0.1172 | 0.6885 |
Si: | 0.3740 | 0.0521 | 0.4472 |
O: | 0.4748 | 0.5684 | 0.2832 |
O: | 0.4642 | 0.1877 | 0.8937 |
O: | 0.4418 | 0.9863 | 0.5475 |
O: | 0.4471 | 0.7103 | 0.9501 |
O: | 0.3896 | 0.1927 | 0.2861 |
O: | 0.3372 | 0.5116 | 0.0217 |
O: | 0.3305 | 0.8647 | 0.3756 |
O: | 0.3279 | 0.8290 | 0.8616 |
O: | 0.3876 | 0.5167 | 0.6652 |
O: | 0.3324 | 0.1852 | 0.6236 |
O: | 0.2500 | 0.1225 | 0.0891 |
O: | 0.2500 | 0.5352 | 0.4341 |
H: | 0.3530 | 0.3280 | 0.6457 |
H: | 0.2500 | 0.2267 | 0.1988 |
H: | 0.2500 | 0.4268 | 0.5122 |
Ca: | 0.6462 | 0.9608 | 0.1606 |
Ca: | 0.6373 | 0.3455 | 0.5341 |
Ca: | 0.7500 | 0.6199 | 0.8607 |
Ca: | 0.7500 | 0.1150 | 0.7819 |
Si: | 0.6270 | 0.8759 | 0.6402 |
Si: | 0.5036 | 0.6885 | 0.1172 |
Si: | 0.6260 | 0.4472 | 0.0521 |
O: | 0.5252 | 0.2832 | 0.5684 |
O: | 0.5358 | 0.8937 | 0.1877 |
O: | 0.5582 | 0.5475 | 0.9863 |
O: | 0.5529 | 0.9501 | 0.7103 |
O: | 0.6104 | 0.2861 | 0.1927 |
O: | 0.6628 | 0.0217 | 0.5116 |
O: | 0.6695 | 0.3756 | 0.8647 |
O: | 0.6721 | 0.8616 | 0.8290 |
O: | 0.6124 | 0.6652 | 0.5167 |
O: | 0.6676 | 0.6236 | 0.1852 |
O: | 0.7500 | 0.0891 | 0.1225 |
O: | 0.7500 | 0.4341 | 0.5352 |
H: | 0.6470 | 0.6457 | 0.3280 |
H: | 0.7500 | 0.1988 | 0.2267 |
H: | 0.7500 | 0.5122 | 0.4268 |
Ca: | 0.8538 | 0.9608 | 0.1606 |
Ca: | 0.8627 | 0.3455 | 0.5341 |
Ca: | 0.0000 | 0.6233 | 0.6233 |
Ca: | 0.0000 | 0.2159 | 0.2159 |
Si: | 0.8730 | 0.8759 | 0.6402 |
Si: | 0.9964 | 0.6885 | 0.1172 |
Si: | 0.8740 | 0.4472 | 0.0521 |
O: | 0.9748 | 0.2832 | 0.5684 |
O: | 0.9642 | 0.8937 | 0.1877 |
O: | 0.9418 | 0.5475 | 0.9863 |
O: | 0.9471 | 0.9501 | 0.7103 |
O: | 0.8896 | 0.2861 | 0.1927 |
O: | 0.8372 | 0.0217 | 0.5116 |
O: | 0.8305 | 0.3756 | 0.8647 |
O: | 0.8279 | 0.8616 | 0.8290 |
O: | 0.8876 | 0.6652 | 0.5167 |
O: | 0.8324 | 0.6236 | 0.1852 |
H: | 0.8530 | 0.6457 | 0.3280 |
Ca: | 0.1462 | 0.1606 | 0.9608 |
Ca: | 0.1373 | 0.5341 | 0.3455 |
Si: | 0.1270 | 0.6402 | 0.8759 |
Si: | 0.0036 | 0.1172 | 0.6885 |
Si: | 0.1260 | 0.0521 | 0.4472 |
O: | 0.0252 | 0.5684 | 0.2832 |
O: | 0.0358 | 0.1877 | 0.8937 |
O: | 0.0582 | 0.9863 | 0.5475 |
O: | 0.0529 | 0.7103 | 0.9501 |
O: | 0.1104 | 0.1927 | 0.2861 |
O: | 0.1628 | 0.5116 | 0.0217 |
O: | 0.1695 | 0.8647 | 0.3756 |
O: | 0.1721 | 0.8290 | 0.8616 |
O: | 0.1124 | 0.5167 | 0.6652 |
O: | 0.1676 | 0.1852 | 0.6236 |
H: | 0.1470 | 0.3280 | 0.6457 |
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 |
2.397e+37
0.1
|
3.297e+37
0.1
|
5.694e+37
0.2
|
||||
5 | B1 |
2.045e+38
0.8
|
2.812e+38
1.1
|
4.857e+38
1.8
|
||||
6 | B1/B2 |
1.846e+38
0.7
|
2.539e+38
1.0
|
4.385e+38
1.6
|
||||
7 | A1 |
3.941e+38
1.5
|
7.152e+37
0.3
|
4.656e+38
1.7
|
||||
8 | B1/B2 |
1.759e+37
0.1
|
2.419e+37
0.1
|
4.179e+37
0.2
|
||||
9 | A1 |
9.069e+37
0.3
|
1.237e+37
0.0
|
1.031e+38
0.4
|
||||
10 | B1/B2 |
6.151e+37
0.2
|
8.458e+37
0.3
|
1.461e+38
0.5
|
||||
11 | A2 |
5.116e+38
1.9
|
7.035e+38
2.6
|
1.215e+39
4.6
|
||||
12 | B1/B2 |
7.742e+37
0.3
|
1.065e+38
0.4
|
1.839e+38
0.7
|
||||
13 | B1/B2 |
1.750e+37
0.1
|
2.407e+37
0.1
|
4.157e+37
0.2
|
||||
14 | B1/B2 |
1.060e+38
0.4
|
1.457e+38
0.5
|
2.517e+38
0.9
|
||||
15 | A1 |
7.483e+38
2.8
|
5.643e+37
0.2
|
8.048e+38
3.0
|
||||
16 | B1/B2 |
6.486e+37
0.2
|
8.918e+37
0.3
|
1.540e+38
0.6
|
||||
17 | A2 |
|||||||
18 | B1/B2 |
7.182e+36
0.0
|
9.875e+36
0.0
|
1.706e+37
0.1
|
||||
19 | A2 |
1.238e+37
0.0
|
1.702e+37
0.1
|
2.939e+37
0.1
|
||||
20 | A1 |
2.782e+38
1.0
|
1.724e+37
0.1
|
2.954e+38
1.1
|
||||
21 | B1/B2 |
2.589e+37
0.1
|
3.559e+37
0.1
|
6.148e+37
0.2
|
||||
22 | A1 |
2.372e+37
0.1
|
3.262e+37
0.1
|
5.634e+37
0.2
|
||||
23 | B1 |
4.624e+38
1.7
|
1.198e+38
0.4
|
5.821e+38
2.2
|
||||
24 | B1/B2 |
1.170e+38
0.4
|
1.609e+38
0.6
|
2.780e+38
1.0
|
||||
25 | B1/B2 |
|||||||
26 | A2 |
1.036e+37
0.0
|
1.424e+37
0.1
|
2.460e+37
0.1
|
||||
27 | A1 |
5.633e+38
2.1
|
7.511e+37
0.3
|
6.384e+38
2.4
|
||||
28 | A2 |
|||||||
29 | A1 |
1.406e+39
5.3
|
2.170e+38
0.8
|
1.623e+39
6.1
|
||||
30 | B1/B2 |
9.019e+37
0.3
|
1.240e+38
0.5
|
2.142e+38
0.8
|
||||
31 | A2 |
2.037e+38
0.8
|
2.801e+38
1.1
|
4.838e+38
1.8
|
||||
32 | B1/B2 |
|||||||
33 | A1 |
5.546e+38
2.1
|
7.807e+37
0.3
|
6.327e+38
2.4
|
||||
34 | B1/B2 |
5.335e+37
0.2
|
7.336e+37
0.3
|
1.267e+38
0.5
|
||||
35 | B1/B2 |
1.007e+38
0.4
|
1.384e+38
0.5
|
2.391e+38
0.9
|
||||
36 | A2 |
1.443e+38
0.5
|
1.984e+38
0.7
|
3.428e+38
1.3
|
||||
37 | A2 |
2.716e+37
0.1
|
3.734e+37
0.1
|
6.450e+37
0.2
|
||||
38 | B2 |
2.668e+38
1.0
|
1.536e+38
0.6
|
4.204e+38
1.6
|
||||
39 | B1 |
9.719e+38
3.6
|
4.671e+37
0.2
|
1.019e+39
3.8
|
||||
40 | A1 |
1.494e+39
5.6
|
1.811e+37
0.1
|
1.512e+39
5.7
|
||||
41 | B1/B2 |
2.682e+37
0.1
|
3.688e+37
0.1
|
6.371e+37
0.2
|
||||
42 | A2 |
4.042e+36
0.0
|
5.558e+36
0.0
|
9.600e+36
0.0
|
||||
43 | B1/B2 |
4.873e+37
0.2
|
6.700e+37
0.3
|
1.157e+38
0.4
|
||||
44 | A2 |
1.966e+36
0.0
|
2.703e+36
0.0
|
4.670e+36
0.0
|
||||
45 | B1/B2 |
5.820e+36
0.0
|
8.002e+36
0.0
|
1.382e+37
0.1
|
||||
46 | A1 |
1.274e+39
4.8
|
1.857e+38
0.7
|
1.460e+39
5.5
|
||||
47 | B1/B2 |
4.092e+37
0.2
|
5.627e+37
0.2
|
9.719e+37
0.4
|
||||
48 | B2 |
9.503e+36
0.0
|
6.701e+36
0.0
|
1.620e+37
0.1
|
||||
49 | B1 |
2.385e+38
0.9
|
6.087e+37
0.2
|
2.993e+38
1.1
|
||||
50 | B1/B2 |
6.725e+36
0.0
|
9.247e+36
0.0
|
1.597e+37
0.1
|
||||
51 | B1/B2 |
3.939e+38
1.5
|
5.417e+38
2.0
|
9.356e+38
3.5
|
||||
52 | A2 |
3.122e+36
0.0
|
4.292e+36
0.0
|
7.414e+36
0.0
|
||||
53 | A1 |
1.743e+38
0.7
|
8.781e+37
0.3
|
2.621e+38
1.0
|
||||
54 | B1/B2 |
6.562e+37
0.2
|
9.023e+37
0.3
|
1.558e+38
0.6
|
||||
55 | B1/B2 |
6.083e+36
0.0
|
8.365e+36
0.0
|
1.445e+37
0.1
|
||||
56 | B1/B2 |
1.562e+37
0.1
|
2.147e+37
0.1
|
3.709e+37
0.1
|
||||
57 | A1 |
1.047e+38
0.4
|
3.382e+37
0.1
|
1.385e+38
0.5
|
||||
58 | A2 |
1.522e+38
0.6
|
2.092e+38
0.8
|
3.614e+38
1.4
|
||||
59 | B1/B2 |
4.641e+37
0.2
|
6.381e+37
0.2
|
1.102e+38
0.4
|
||||
60 | B1/B2 |
1.781e+38
0.7
|
2.450e+38
0.9
|
4.231e+38
1.6
|
||||
61 | B1/B2 |
9.241e+37
0.3
|
1.271e+38
0.5
|
2.195e+38
0.8
|
||||
62 | A1 |
8.960e+37
0.3
|
6.193e+37
0.2
|
1.515e+38
0.6
|
||||
63 | A2 |
7.238e+37
0.3
|
9.953e+37
0.4
|
1.719e+38
0.6
|
||||
64 | B1/B2 |
3.173e+36
0.0
|
4.363e+36
0.0
|
7.537e+36
0.0
|
||||
65 | B1/B2 |
2.035e+36
0.0
|
2.799e+36
0.0
|
4.834e+36
0.0
|
||||
66 | B1/B2 |
2.967e+37
0.1
|
4.080e+37
0.2
|
7.047e+37
0.3
|
||||
67 | A1 |
1.145e+38
0.4
|
4.166e+36
0.0
|
1.187e+38
0.4
|
||||
68 | A2 |
1.432e+37
0.1
|
1.970e+37
0.1
|
3.402e+37
0.1
|
||||
69 | B1/B2 |
2.000e+37
0.1
|
2.750e+37
0.1
|
4.749e+37
0.2
|
||||
70 | A1 |
9.741e+38
3.7
|
9.278e+37
0.3
|
1.067e+39
4.0
|
||||
71 | A2 |
7.088e+37
0.3
|
9.746e+37
0.4
|
1.683e+38
0.6
|
||||
72 | B1/B2 |
|||||||
73 | B1/B2 |
1.241e+36
0.0
|
1.707e+36
0.0
|
2.948e+36
0.0
|
||||
74 | A2 |
8.004e+36
0.0
|
1.101e+37
0.0
|
1.901e+37
0.1
|
||||
75 | A1 |
2.766e+38
1.0
|
1.853e+38
0.7
|
4.618e+38
1.7
|
||||
76 | B1 |
2.964e+37
0.1
|
4.076e+37
0.2
|
7.040e+37
0.3
|
||||
77 | A1 |
6.771e+38
2.5
|
2.760e+37
0.1
|
7.047e+38
2.6
|
||||
78 | B1/B2 |
7.822e+37
0.3
|
1.076e+38
0.4
|
1.858e+38
0.7
|
||||
79 | A2 |
1.634e+37
0.1
|
2.247e+37
0.1
|
3.881e+37
0.1
|
||||
80 | A1 |
4.870e+37
0.2
|
6.696e+37
0.3
|
1.157e+38
0.4
|
||||
81 | B1 |
4.757e+39
17.9
|
7.803e+37
0.3
|
4.835e+39
18.1
|
||||
82 | B1/B2 |
2.180e+37
0.1
|
2.997e+37
0.1
|
5.177e+37
0.2
|
||||
83 | A1 |
8.797e+37
0.3
|
2.903e+37
0.1
|
1.170e+38
0.4
|
||||
84 | B1/B2 |
3.617e+37
0.1
|
4.974e+37
0.2
|
8.591e+37
0.3
|
||||
85 | B1/B2 |
9.000e+36
0.0
|
1.238e+37
0.0
|
2.138e+37
0.1
|
||||
86 | A2 |
1.224e+38
0.5
|
1.683e+38
0.6
|
2.907e+38
1.1
|
||||
87 | A1 |
1.164e+39
4.4
|
1.653e+36
0.0
|
1.166e+39
4.4
|
||||
88 | B1/B2 |
9.394e+37
0.4
|
1.292e+38
0.5
|
2.231e+38
0.8
|
||||
89 | B1/B2 |
|||||||
90 | A2 |
6.311e+37
0.2
|
8.677e+37
0.3
|
1.499e+38
0.6
|
||||
91 | A1 |
2.238e+38
0.8
|
1.607e+38
0.6
|
3.845e+38
1.4
|
||||
92 | B1/B2 |
|||||||
93 | A1 |
2.133e+38
0.8
|
6.602e+36
0.0
|
2.199e+38
0.8
|
||||
94 | B1/B2 |
1.867e+38
0.7
|
2.568e+38
1.0
|
4.435e+38
1.7
|
||||
95 | A1 |
2.800e+39
10.5
|
1.067e+38
0.4
|
2.906e+39
10.9
|
||||
96 | A2 |
1.447e+38
0.5
|
1.989e+38
0.7
|
3.436e+38
1.3
|
||||
97 | B1/B2 |
2.403e+36
0.0
|
3.304e+36
0.0
|
5.707e+36
0.0
|
||||
98 | B1/B2 |
|||||||
99 | A2 |
3.628e+37
0.1
|
4.988e+37
0.2
|
8.616e+37
0.3
|
||||
100 | B1/B2 |
4.051e+37
0.2
|
5.570e+37
0.2
|
9.621e+37
0.4
|
||||
101 | A1 |
1.372e+39
5.2
|
5.516e+37
0.2
|
1.428e+39
5.4
|
||||
102 | B1/B2 |
2.102e+36
0.0
|
2.890e+36
0.0
|
4.992e+36
0.0
|
||||
103 | A1 |
2.190e+38
0.8
|
2.982e+37
0.1
|
2.488e+38
0.9
|
||||
104 | A2 |
1.742e+38
0.7
|
2.395e+38
0.9
|
4.136e+38
1.6
|
||||
105 | B1/B2 |
1.133e+38
0.4
|
1.558e+38
0.6
|
2.691e+38
1.0
|
||||
106 | B1/B2 |
1.672e+38
0.6
|
2.298e+38
0.9
|
3.970e+38
1.5
|
||||
107 | B1/B2 |
2.516e+37
0.1
|
3.459e+37
0.1
|
5.975e+37
0.2
|
||||
108 | B1/B2 |
2.716e+38
1.0
|
3.734e+38
1.4
|
6.450e+38
2.4
|
||||
109 | A2 |
1.789e+36
0.0
|
2.460e+36
0.0
|
4.249e+36
0.0
|
||||
110 | A1 |
2.622e+38
1.0
|
1.686e+38
0.6
|
4.308e+38
1.6
|
||||
111 | A1 |
6.814e+38
2.6
|
6.542e+37
0.2
|
7.468e+38
2.8
|
||||
112 | B1/B2 |
7.715e+37
0.3
|
1.061e+38
0.4
|
1.832e+38
0.7
|
||||
113 | B1/B2 |
1.844e+38
0.7
|
2.535e+38
1.0
|
4.379e+38
1.6
|
||||
114 | A2 |
4.120e+38
1.5
|
5.665e+38
2.1
|
9.786e+38
3.7
|
||||
115 | B1/B2 |
2.062e+37
0.1
|
2.835e+37
0.1
|
4.896e+37
0.2
|
||||
116 | A2 |
5.252e+36
0.0
|
7.222e+36
0.0
|
1.247e+37
0.0
|
||||
117 | B1/B2 |
4.572e+38
1.7
|
6.287e+38
2.4
|
1.086e+39
4.1
|
||||
118 | A1 |
4.534e+37
0.2
|
1.121e+37
0.0
|
5.655e+37
0.2
|
||||
119 | A1 |
2.087e+38
0.8
|
1.478e+38
0.6
|
3.564e+38
1.3
|
||||
120 | B1/B2 |
2.447e+37
0.1
|
3.364e+37
0.1
|
5.811e+37
0.2
|
||||
121 | A2 |
2.177e+36
0.0
|
2.993e+36
0.0
|
5.170e+36
0.0
|
||||
122 | B1/B2 |
3.400e+38
1.3
|
4.675e+38
1.8
|
8.076e+38
3.0
|
||||
123 | B1/B2 |
6.948e+37
0.3
|
9.553e+37
0.4
|
1.650e+38
0.6
|
||||
124 | B2 |
5.745e+37
0.2
|
7.899e+37
0.3
|
1.364e+38
0.5
|
||||
125 | B1 |
2.892e+38
1.1
|
3.037e+37
0.1
|
3.196e+38
1.2
|
||||
126 | A2 |
1.256e+38
0.5
|
1.727e+38
0.6
|
2.983e+38
1.1
|
||||
127 | A2 |
1.353e+38
0.5
|
1.861e+38
0.7
|
3.214e+38
1.2
|
||||
128 | B1/B2 |
1.293e+38
0.5
|
1.778e+38
0.7
|
3.071e+38
1.2
|
||||
129 | B1/B2 |
7.252e+37
0.3
|
9.971e+37
0.4
|
1.722e+38
0.6
|
||||
130 | B1/B2 |
2.624e+36
0.0
|
3.608e+36
0.0
|
6.232e+36
0.0
|
||||
131 | A1 |
1.625e+39
6.1
|
1.088e+38
0.4
|
1.734e+39
6.5
|
||||
132 | A2 |
9.227e+36
0.0
|
1.269e+37
0.0
|
2.192e+37
0.1
|
||||
133 | B1/B2 |
|||||||
134 | A1 |
1.104e+38
0.4
|
7.090e+37
0.3
|
1.813e+38
0.7
|
||||
135 | B1/B2 |
4.199e+37
0.2
|
5.773e+37
0.2
|
9.972e+37
0.4
|
||||
136 | B1/B2 |
5.130e+38
1.9
|
7.054e+38
2.6
|
1.218e+39
4.6
|
||||
137 | A2 |
2.928e+37
0.1
|
4.026e+37
0.2
|
6.954e+37
0.3
|
||||
138 | A2 |
2.980e+38
1.1
|
4.097e+38
1.5
|
7.077e+38
2.7
|
||||
139 | B1/B2 |
7.185e+37
0.3
|
9.879e+37
0.4
|
1.706e+38
0.6
|
||||
140 | A1 |
1.586e+39
6.0
|
2.178e+38
0.8
|
1.804e+39
6.8
|
||||
141 | B1/B2 |
1.815e+38
0.7
|
2.496e+38
0.9
|
4.311e+38
1.6
|
||||
142 | B1/B2 |
8.559e+37
0.3
|
1.177e+38
0.4
|
2.033e+38
0.8
|
||||
143 | A1 |
1.478e+39
5.5
|
1.351e+38
0.5
|
1.613e+39
6.1
|
||||
144 | A2 |
2.915e+37
0.1
|
4.008e+37
0.2
|
6.923e+37
0.3
|
||||
145 | A2 |
3.442e+37
0.1
|
4.732e+37
0.2
|
8.174e+37
0.3
|
||||
146 | B1/B2 |
3.125e+36
0.0
|
4.297e+36
0.0
|
7.423e+36
0.0
|
||||
147 | B1 |
1.147e+37
0.0
|
1.268e+37
0.0
|
2.416e+37
0.1
|
||||
148 | B2 |
1.828e+39
6.9
|
1.815e+37
0.1
|
1.846e+39
6.9
|
||||
149 | A2 |
4.257e+37
0.2
|
5.853e+37
0.2
|
1.011e+38
0.4
|
||||
150 | A1 |
8.494e+38
3.2
|
1.102e+37
0.0
|
8.604e+38
3.2
|
||||
151 | B1/B2 |
3.918e+36
0.0
|
5.387e+36
0.0
|
9.305e+36
0.0
|
||||
152 | B1/B2 |
2.671e+37
0.1
|
3.672e+37
0.1
|
6.343e+37
0.2
|
||||
153 | B1/B2 |
3.666e+38
1.4
|
5.040e+38
1.9
|
8.706e+38
3.3
|
||||
154 | B1/B2 |
3.095e+38
1.2
|
4.255e+38
1.6
|
7.350e+38
2.8
|
||||
155 | A1 |
1.443e+39
5.4
|
1.834e+37
0.1
|
1.462e+39
5.5
|
||||
156 | A2 |
7.425e+36
0.0
|
1.021e+37
0.0
|
1.763e+37
0.1
|
||||
157 | A1 |
7.538e+37
0.3
|
5.570e+37
0.2
|
1.311e+38
0.5
|
||||
158 | B1/B2 |
1.763e+36
0.0
|
2.424e+36
0.0
|
4.188e+36
0.0
|
||||
159 | A2 |
3.109e+35
0.0
|
4.275e+35
0.0
|
7.384e+35
0.0
|
||||
160 | B1/B2 |
3.761e+37
0.1
|
5.171e+37
0.2
|
8.932e+37
0.3
|
||||
161 | B1/B2 |
4.599e+37
0.2
|
6.324e+37
0.2
|
1.092e+38
0.4
|
||||
162 | A1 |
1.127e+39
4.2
|
3.729e+38
1.4
|
1.500e+39
5.6
|
||||
163 | B1/B2 |
5.876e+38
2.2
|
8.079e+38
3.0
|
1.396e+39
5.2
|
||||
164 | A2 |
7.381e+35
0.0
|
1.015e+36
0.0
|
1.753e+36
0.0
|
||||
165 | B1/B2 |
6.790e+38
2.5
|
9.336e+38
3.5
|
1.613e+39
6.1
|
||||
166 | A1 |
2.074e+39
7.8
|
7.460e+37
0.3
|
2.149e+39
8.1
|
||||
167 | B1/B2 |
7.942e+37
0.3
|
1.092e+38
0.4
|
1.886e+38
0.7
|
||||
168 | A2 |
|||||||
169 | A1 |
1.205e+38
0.5
|
7.932e+37
0.3
|
1.998e+38
0.7
|
||||
170 | B1/B2 |
1.610e+38
0.6
|
2.214e+38
0.8
|
3.823e+38
1.4
|
||||
171 | B1/B2 |
2.585e+35
0.0
|
3.555e+35
0.0
|
6.140e+35
0.0
|
||||
172 | A1 |
6.241e+38
2.3
|
1.480e+38
0.6
|
7.721e+38
2.9
|
||||
173 | B1/B2 |
6.257e+36
0.0
|
8.603e+36
0.0
|
1.486e+37
0.1
|
||||
174 | A2 |
2.305e+37
0.1
|
3.169e+37
0.1
|
5.474e+37
0.2
|
||||
175 | A1 |
2.371e+40
89.0
|
1.820e+36
0.0
|
2.371e+40
89.0
|
||||
176 | B1/B2 |
3.365e+37
0.1
|
4.626e+37
0.2
|
7.991e+37
0.3
|
||||
177 | A2 |
2.293e+38
0.9
|
3.153e+38
1.2
|
5.445e+38
2.0
|
||||
178 | B1/B2 |
1.508e+38
0.6
|
2.073e+38
0.8
|
3.581e+38
1.3
|
||||
179 | A2 |
9.677e+38
3.6
|
1.331e+39
5.0
|
2.298e+39
8.6
|
||||
180 | A1 |
2.678e+38
1.0
|
6.072e+36
0.0
|
2.738e+38
1.0
|
||||
181 | B1/B2 |
1.012e+38
0.4
|
1.392e+38
0.5
|
2.404e+38
0.9
|
||||
182 | B1/B2 |
1.846e+37
0.1
|
2.539e+37
0.1
|
4.385e+37
0.2
|
||||
183 | B1/B2 |
4.623e+37
0.2
|
6.356e+37
0.2
|
1.098e+38
0.4
|
||||
184 | A2 |
4.163e+38
1.6
|
5.724e+38
2.1
|
9.888e+38
3.7
|
||||
185 | B1/B2 |
6.918e+37
0.3
|
9.513e+37
0.4
|
1.643e+38
0.6
|
||||
186 | A2 |
4.551e+37
0.2
|
6.258e+37
0.2
|
1.081e+38
0.4
|
||||
187 | B1/B2 |
3.562e+37
0.1
|
4.897e+37
0.2
|
8.459e+37
0.3
|
||||
188 | A1 |
4.529e+38
1.7
|
3.928e+37
0.1
|
4.922e+38
1.8
|
||||
189 | A2 |
4.196e+39
15.8
|
4.631e+37
0.2
|
4.243e+39
15.9
|
||||
190 | A1 |
4.654e+39
17.5
|
5.039e+37
0.2
|
4.704e+39
17.7
|
||||
191 | B1/B2 |
1.923e+38
0.7
|
2.644e+38
1.0
|
4.567e+38
1.7
|
||||
192 | B1/B2 |
9.785e+36
0.0
|
1.346e+37
0.1
|
2.324e+37
0.1
|
||||
193 | A2 |
|||||||
194 | A1 |
4.492e+38
1.7
|
6.177e+38
2.3
|
1.067e+39
4.0
|
||||
195 | B1 |
7.249e+39
27.2
|
5.169e+37
0.2
|
7.300e+39
27.4
|
||||
196 | B1/B2 |
1.136e+38
0.4
|
1.563e+38
0.6
|
2.699e+38
1.0
|
||||
197 | A2 |
1.111e+38
0.4
|
1.528e+38
0.6
|
2.640e+38
1.0
|
||||
198 | B1/B2 |
1.025e+38
0.4
|
1.410e+38
0.5
|
2.435e+38
0.9
|
||||
199 | A1 |
3.519e+38
1.3
|
5.127e+37
0.2
|
4.032e+38
1.5
|
||||
200 | B1/B2 |
1.146e+37
0.0
|
1.576e+37
0.1
|
2.722e+37
0.1
|
||||
201 | A2 |
1.919e+38
0.7
|
2.639e+38
1.0
|
4.558e+38
1.7
|
||||
202 | B1/B2 |
1.271e+38
0.5
|
1.747e+38
0.7
|
3.018e+38
1.1
|
||||
203 | B1/B2 |
5.344e+37
0.2
|
7.349e+37
0.3
|
1.269e+38
0.5
|
||||
204 | A1 |
9.096e+39
34.1
|
6.701e+37
0.3
|
9.163e+39
34.4
|
||||
205 | B1/B2 |
4.954e+37
0.2
|
6.812e+37
0.3
|
1.177e+38
0.4
|
||||
206 | A2 |
7.339e+38
2.8
|
1.009e+39
3.8
|
1.743e+39
6.5
|
||||
207 | B1/B2 |
1.464e+37
0.1
|
2.013e+37
0.1
|
3.476e+37
0.1
|
||||
208 | A1 |
9.615e+39
36.1
|
5.533e+38
2.1
|
1.017e+40
38.2
|
||||
209 | A2 |
9.117e+37
0.3
|
1.254e+38
0.5
|
2.165e+38
0.8
|
||||
210 | B1/B2 |
|||||||
211 | A1 |
4.495e+39
16.9
|
1.425e+38
0.5
|
4.637e+39
17.4
|
||||
212 | B1/B2 |
2.654e+35
0.0
|
3.649e+35
0.0
|
6.303e+35
0.0
|
||||
213 | B1/B2 |
|||||||
214 | B1/B2 |
2.356e+38
0.9
|
3.240e+38
1.2
|
5.596e+38
2.1
|
||||
215 | A2 |
1.152e+38
0.4
|
1.584e+38
0.6
|
2.736e+38
1.0
|
||||
216 | B1/B2 |
2.906e+36
0.0
|
3.996e+36
0.0
|
6.903e+36
0.0
|
||||
217 | A1 |
2.335e+39
8.8
|
8.518e+38
3.2
|
3.187e+39
12.0
|
||||
218 | B1/B2 |
2.272e+38
0.9
|
3.124e+38
1.2
|
5.395e+38
2.0
|
||||
219 | A2 |
6.987e+36
0.0
|
9.607e+36
0.0
|
1.659e+37
0.1
|
||||
220 | A1 |
1.473e+39
5.5
|
1.184e+38
0.4
|
1.591e+39
6.0
|
||||
221 | A2 |
|||||||
222 | A1 |
5.966e+39
22.4
|
5.536e+37
0.2
|
6.021e+39
22.6
|
||||
223 | B1/B2 |
1.162e+38
0.4
|
1.598e+38
0.6
|
2.760e+38
1.0
|
||||
224 | B1/B2 |
9.364e+38
3.5
|
1.288e+39
4.8
|
2.224e+39
8.3
|
||||
225 | B1/B2 |
4.522e+37
0.2
|
6.218e+37
0.2
|
1.074e+38
0.4
|
||||
226 | A1 |
6.166e+38
2.3
|
4.506e+38
1.7
|
1.067e+39
4.0
|
||||
227 | B1/B2 |
2.340e+38
0.9
|
3.218e+38
1.2
|
5.558e+38
2.1
|
||||
228 | A2 |
9.186e+37
0.3
|
1.263e+38
0.5
|
2.182e+38
0.8
|
||||
229 | B1/B2 |
1.462e+37
0.1
|
2.010e+37
0.1
|
3.472e+37
0.1
|
||||
230 | A2 |
5.058e+37
0.2
|
6.955e+37
0.3
|
1.201e+38
0.5
|
||||
231 | B1 |
7.995e+37
0.3
|
1.096e+38
0.4
|
1.895e+38
0.7
|
||||
232 | B2 |
8.231e+37
0.3
|
2.475e+37
0.1
|
1.071e+38
0.4
|
||||
233 | B1/B2 |
3.781e+39
14.2
|
5.198e+39
19.5
|
8.979e+39
33.7
|
||||
234 | A2 |
1.616e+39
6.1
|
2.222e+39
8.3
|
3.838e+39
14.4
|
||||
235 | B1/B2 |
8.157e+39
30.6
|
1.122e+40
42.1
|
1.937e+40
72.7
|
||||
236 | A1 |
2.424e+40
91.0
|
2.404e+39
9.0
|
2.664e+40
100.0
|
||||
237 | B2 |
2.059e+39
7.7
|
4.320e+38
1.6
|
2.491e+39
9.4
|
||||
238 | B1 |
1.818e+40
68.2
|
3.856e+38
1.4
|
1.857e+40
69.7
|
||||
239 | B2 |
1.593e+39
6.0
|
3.265e+38
1.2
|
1.919e+39
7.2
|
||||
240 | B1 |
1.612e+40
60.5
|
3.194e+39
12.0
|
1.932e+40
72.5
|
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.