- EPSOMITE - MgSO47(H2O)
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: | 19 | P2_12_12_1 | ||||
Lattice parameters (Å): | 11.8971 | 11.9085 | 6.7873 | |||
Angles (°): | 90 | 90 | 90 |
Symmetry (theoretical):
Space group: | 19 | P2_12_12_1 | ||||
Lattice parameters (Å): | 11.8936 | 11.9720 | 6.7533 | |||
Angles (°): | 90 | 90 | 90 |
Cell contents:
Number of atoms: | 108 |
Number of atom types: | 4 |
Chemical composition: | 0 |
Atomic positions (theoretical):
Mg: | 0.4141 | 0.1067 | 0.0351 |
S: | 0.7120 | 0.1828 | 0.5044 |
O: | 0.6626 | 0.0772 | 0.4359 |
O: | 0.8364 | 0.1781 | 0.4973 |
O: | 0.6747 | 0.2055 | 0.7085 |
O: | 0.6716 | 0.2755 | 0.3737 |
O: | 0.2607 | 0.1758 | 0.9934 |
O: | 0.4691 | 0.2556 | 0.1918 |
O: | 0.4602 | 0.1748 | 0.7734 |
O: | 0.5694 | 0.0414 | 0.0879 |
O: | 0.3707 | 0.9610 | 0.8803 |
O: | 0.3513 | 0.0415 | 0.2851 |
O: | 0.5124 | 0.4394 | 0.9565 |
H: | 0.2271 | 0.2227 | 0.0991 |
H: | 0.2301 | 0.1983 | 0.8633 |
H: | 0.4146 | 0.2775 | 0.2973 |
H: | 0.5438 | 0.2564 | 0.2598 |
H: | 0.4156 | 0.2248 | 0.6891 |
H: | 0.5417 | 0.1873 | 0.7448 |
H: | 0.6107 | 0.0570 | 0.2137 |
H: | 0.6014 | 0.9721 | 0.0341 |
H: | 0.3644 | 0.8931 | 0.9636 |
H: | 0.4154 | 0.9443 | 0.7569 |
H: | 0.2702 | 0.0343 | 0.3174 |
H: | 0.3964 | 0.0015 | 0.3878 |
H: | 0.4467 | 0.4899 | 0.9675 |
H: | 0.4913 | 0.3690 | 0.0262 |
Mg: | 0.0859 | 0.8933 | 0.5351 |
S: | 0.7880 | 0.8172 | 0.0044 |
O: | 0.8374 | 0.9228 | 0.9359 |
O: | 0.6636 | 0.8219 | 0.9973 |
O: | 0.8253 | 0.7945 | 0.2085 |
O: | 0.8284 | 0.7245 | 0.8737 |
O: | 0.2393 | 0.8242 | 0.4934 |
O: | 0.0309 | 0.7444 | 0.6918 |
O: | 0.0398 | 0.8252 | 0.2734 |
O: | 0.9306 | 0.9586 | 0.5879 |
O: | 0.1293 | 0.0390 | 0.3803 |
O: | 0.1487 | 0.9585 | 0.7851 |
O: | 0.9876 | 0.5606 | 0.4565 |
H: | 0.2729 | 0.7773 | 0.5991 |
H: | 0.2699 | 0.8017 | 0.3633 |
H: | 0.0854 | 0.7225 | 0.7973 |
H: | 0.9562 | 0.7436 | 0.7598 |
H: | 0.0844 | 0.7752 | 0.1891 |
H: | 0.9583 | 0.8127 | 0.2448 |
H: | 0.8893 | 0.9430 | 0.7137 |
H: | 0.8986 | 0.0279 | 0.5341 |
H: | 0.1356 | 0.1069 | 0.4636 |
H: | 0.0846 | 0.0557 | 0.2569 |
H: | 0.2298 | 0.9657 | 0.8174 |
H: | 0.1036 | 0.9985 | 0.8878 |
H: | 0.0533 | 0.5101 | 0.4675 |
H: | 0.0087 | 0.6310 | 0.5262 |
Mg: | 0.5859 | 0.6067 | 0.4649 |
S: | 0.2880 | 0.6828 | 0.9956 |
O: | 0.3374 | 0.5772 | 0.0641 |
O: | 0.1636 | 0.6781 | 0.0027 |
O: | 0.3253 | 0.7055 | 0.7915 |
O: | 0.3284 | 0.7755 | 0.1263 |
O: | 0.7393 | 0.6758 | 0.5066 |
O: | 0.5309 | 0.7556 | 0.3082 |
O: | 0.5398 | 0.6748 | 0.7266 |
O: | 0.4306 | 0.5414 | 0.4121 |
O: | 0.6293 | 0.4610 | 0.6197 |
O: | 0.6487 | 0.5415 | 0.2149 |
O: | 0.4876 | 0.9394 | 0.5435 |
H: | 0.7729 | 0.7227 | 0.4009 |
H: | 0.7699 | 0.6983 | 0.6367 |
H: | 0.5854 | 0.7775 | 0.2027 |
H: | 0.4562 | 0.7564 | 0.2402 |
H: | 0.5844 | 0.7248 | 0.8109 |
H: | 0.4583 | 0.6873 | 0.7552 |
H: | 0.3893 | 0.5570 | 0.2863 |
H: | 0.3986 | 0.4721 | 0.4659 |
H: | 0.6356 | 0.3931 | 0.5364 |
H: | 0.5846 | 0.4443 | 0.7431 |
H: | 0.7298 | 0.5343 | 0.1826 |
H: | 0.6036 | 0.5015 | 0.1122 |
H: | 0.5533 | 0.9899 | 0.5325 |
H: | 0.5087 | 0.8690 | 0.4738 |
Mg: | 0.9141 | 0.3933 | 0.9649 |
S: | 0.2120 | 0.3172 | 0.4956 |
O: | 0.1626 | 0.4228 | 0.5641 |
O: | 0.3364 | 0.3219 | 0.5027 |
O: | 0.1747 | 0.2945 | 0.2915 |
O: | 0.1716 | 0.2245 | 0.6263 |
O: | 0.7607 | 0.3242 | 0.0066 |
O: | 0.9691 | 0.2444 | 0.8082 |
O: | 0.9602 | 0.3252 | 0.2266 |
O: | 0.0694 | 0.4586 | 0.9121 |
O: | 0.8707 | 0.5390 | 0.1197 |
O: | 0.8513 | 0.4585 | 0.7149 |
O: | 0.0124 | 0.0606 | 0.0435 |
H: | 0.7271 | 0.2773 | 0.9009 |
H: | 0.7301 | 0.3017 | 0.1367 |
H: | 0.9146 | 0.2225 | 0.7027 |
H: | 0.0438 | 0.2436 | 0.7402 |
H: | 0.9156 | 0.2752 | 0.3109 |
H: | 0.0417 | 0.3127 | 0.2552 |
H: | 0.1107 | 0.4430 | 0.7863 |
H: | 0.1014 | 0.5279 | 0.9659 |
H: | 0.8644 | 0.6069 | 0.0364 |
H: | 0.9154 | 0.5557 | 0.2431 |
H: | 0.7702 | 0.4657 | 0.6826 |
H: | 0.8964 | 0.4985 | 0.6122 |
H: | 0.9467 | 0.0101 | 0.0325 |
H: | 0.9913 | 0.1310 | 0.9738 |
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 | A |
6.939e+38
1.2
|
4.710e+38
0.8
|
1.165e+39
1.9
|
||||
5 | B2 |
1.501e+38
0.3
|
2.064e+38
0.3
|
3.565e+38
0.6
|
||||
6 | B3 |
9.445e+37
0.2
|
1.299e+38
0.2
|
2.243e+38
0.4
|
||||
7 | B2 |
2.001e+37
0.0
|
2.752e+37
0.0
|
4.753e+37
0.1
|
||||
8 | A |
4.152e+38
0.7
|
2.816e+38
0.5
|
6.969e+38
1.2
|
||||
9 | B3 |
8.772e+37
0.1
|
1.206e+38
0.2
|
2.083e+38
0.3
|
||||
10 | A |
3.235e+38
0.5
|
2.277e+38
0.4
|
5.513e+38
0.9
|
||||
11 | A |
1.027e+38
0.2
|
6.841e+37
0.1
|
1.711e+38
0.3
|
||||
12 | B1 |
1.176e+38
0.2
|
1.377e+38
0.2
|
2.552e+38
0.4
|
||||
13 | A |
1.338e+39
2.2
|
4.254e+37
0.1
|
1.380e+39
2.3
|
||||
14 | B2 |
1.022e+38
0.2
|
1.405e+38
0.2
|
2.426e+38
0.4
|
||||
15 | B1 |
1.863e+38
0.3
|
2.561e+38
0.4
|
4.424e+38
0.7
|
||||
16 | B3 |
8.083e+36
0.0
|
1.111e+37
0.0
|
1.920e+37
0.0
|
||||
17 | B3 |
1.365e+38
0.2
|
1.877e+38
0.3
|
3.242e+38
0.5
|
||||
18 | B1 |
|||||||
19 | A |
6.802e+37
0.1
|
2.572e+37
0.0
|
9.374e+37
0.2
|
||||
20 | B2 |
2.168e+37
0.0
|
2.981e+37
0.0
|
5.149e+37
0.1
|
||||
21 | B3 |
2.216e+38
0.4
|
3.047e+38
0.5
|
5.263e+38
0.9
|
||||
22 | B1 |
2.255e+38
0.4
|
3.101e+38
0.5
|
5.356e+38
0.9
|
||||
23 | B1 |
2.398e+37
0.0
|
3.297e+37
0.1
|
5.695e+37
0.1
|
||||
24 | B2 |
5.688e+38
1.0
|
7.821e+38
1.3
|
1.351e+39
2.3
|
||||
25 | B1 |
7.354e+36
0.0
|
1.011e+37
0.0
|
1.747e+37
0.0
|
||||
26 | B3 |
1.130e+37
0.0
|
1.554e+37
0.0
|
2.684e+37
0.0
|
||||
27 | A |
1.873e+38
0.3
|
6.543e+37
0.1
|
2.528e+38
0.4
|
||||
28 | B2 |
1.867e+37
0.0
|
2.567e+37
0.0
|
4.434e+37
0.1
|
||||
29 | A |
3.155e+38
0.5
|
7.943e+36
0.0
|
3.234e+38
0.5
|
||||
30 | B3 |
7.979e+37
0.1
|
1.097e+38
0.2
|
1.895e+38
0.3
|
||||
31 | B2 |
2.285e+36
0.0
|
3.142e+36
0.0
|
5.427e+36
0.0
|
||||
32 | B3 |
2.632e+37
0.0
|
3.619e+37
0.1
|
6.251e+37
0.1
|
||||
33 | A |
1.129e+39
1.9
|
5.448e+38
0.9
|
1.674e+39
2.8
|
||||
34 | B3 |
2.387e+38
0.4
|
3.282e+38
0.5
|
5.669e+38
0.9
|
||||
35 | B1 |
1.987e+38
0.3
|
2.733e+38
0.5
|
4.720e+38
0.8
|
||||
36 | Ac mode number 36 with char 1538.0 |
3.036e+38
0.5
|
1.599e+38
0.3
|
4.635e+38
0.8
|
||||
37 | Ac mode number 37 with char 1538.0 |
|||||||
38 | Ac mode number 38 with char 1538.0 |
3.012e+38
0.5
|
1.586e+38
0.3
|
4.598e+38
0.8
|
||||
39 | B1 |
1.705e+38
0.3
|
2.344e+38
0.4
|
4.049e+38
0.7
|
||||
40 | B2 |
3.202e+38
0.5
|
4.402e+38
0.7
|
7.604e+38
1.3
|
||||
41 | A |
7.218e+38
1.2
|
7.282e+37
0.1
|
7.947e+38
1.3
|
||||
42 | B3 |
4.619e+37
0.1
|
6.352e+37
0.1
|
1.097e+38
0.2
|
||||
43 | B2 |
2.205e+37
0.0
|
3.032e+37
0.1
|
5.238e+37
0.1
|
||||
44 | B1 |
3.784e+38
0.6
|
5.202e+38
0.9
|
8.986e+38
1.5
|
||||
45 | A |
6.931e+37
0.1
|
5.570e+36
0.0
|
7.488e+37
0.1
|
||||
46 | B3 |
6.511e+37
0.1
|
8.953e+37
0.1
|
1.546e+38
0.3
|
||||
47 | A |
1.298e+38
0.2
|
9.594e+37
0.2
|
2.257e+38
0.4
|
||||
48 | B1 |
5.060e+37
0.1
|
6.958e+37
0.1
|
1.202e+38
0.2
|
||||
49 | B3 |
8.578e+37
0.1
|
1.180e+38
0.2
|
2.037e+38
0.3
|
||||
50 | B2 |
9.242e+36
0.0
|
1.271e+37
0.0
|
2.195e+37
0.0
|
||||
51 | B1 |
2.507e+36
0.0
|
3.448e+36
0.0
|
5.955e+36
0.0
|
||||
52 | B2 |
2.433e+38
0.4
|
3.346e+38
0.6
|
5.779e+38
1.0
|
||||
53 | B2 |
1.292e+37
0.0
|
1.776e+37
0.0
|
3.068e+37
0.1
|
||||
54 | B1 |
1.428e+38
0.2
|
1.963e+38
0.3
|
3.391e+38
0.6
|
||||
55 | A |
4.988e+38
0.8
|
3.741e+38
0.6
|
8.729e+38
1.5
|
||||
56 | B3 |
3.728e+38
0.6
|
5.126e+38
0.9
|
8.853e+38
1.5
|
||||
57 | A |
1.305e+38
0.2
|
6.846e+37
0.1
|
1.989e+38
0.3
|
||||
58 | B3 |
2.486e+38
0.4
|
3.419e+38
0.6
|
5.905e+38
1.0
|
||||
59 | B2 |
2.118e+38
0.4
|
2.912e+38
0.5
|
5.030e+38
0.8
|
||||
60 | B1 |
1.710e+38
0.3
|
2.352e+38
0.4
|
4.062e+38
0.7
|
||||
61 | A |
1.480e+38
0.2
|
3.639e+37
0.1
|
1.844e+38
0.3
|
||||
62 | B1 |
6.613e+36
0.0
|
9.093e+36
0.0
|
1.571e+37
0.0
|
||||
63 | B2 |
2.223e+36
0.0
|
3.056e+36
0.0
|
5.279e+36
0.0
|
||||
64 | B2 |
2.099e+37
0.0
|
2.886e+37
0.0
|
4.984e+37
0.1
|
||||
65 | B1 |
2.563e+38
0.4
|
3.524e+38
0.6
|
6.087e+38
1.0
|
||||
66 | B3 |
1.691e+38
0.3
|
2.325e+38
0.4
|
4.017e+38
0.7
|
||||
67 | A |
2.201e+38
0.4
|
5.731e+36
0.0
|
2.258e+38
0.4
|
||||
68 | B1 |
5.893e+37
0.1
|
8.103e+37
0.1
|
1.400e+38
0.2
|
||||
69 | A |
2.037e+38
0.3
|
1.511e+38
0.3
|
3.548e+38
0.6
|
||||
70 | B3 |
9.891e+37
0.2
|
1.360e+38
0.2
|
2.349e+38
0.4
|
||||
71 | B2 |
2.800e+37
0.0
|
3.850e+37
0.1
|
6.649e+37
0.1
|
||||
72 | B3 |
|||||||
73 | B2 |
2.951e+38
0.5
|
4.058e+38
0.7
|
7.010e+38
1.2
|
||||
74 | B1 |
4.633e+38
0.8
|
6.370e+38
1.1
|
1.100e+39
1.8
|
||||
75 | A |
9.020e+37
0.2
|
4.825e+35
0.0
|
9.069e+37
0.2
|
||||
76 | B3 |
7.584e+38
1.3
|
1.043e+39
1.7
|
1.801e+39
3.0
|
||||
77 | B1 |
1.683e+37
0.0
|
2.314e+37
0.0
|
3.997e+37
0.1
|
||||
78 | B2 |
1.275e+38
0.2
|
1.753e+38
0.3
|
3.028e+38
0.5
|
||||
79 | A |
6.845e+38
1.1
|
3.926e+38
0.7
|
1.077e+39
1.8
|
||||
80 | B2 |
4.397e+38
0.7
|
6.046e+38
1.0
|
1.044e+39
1.7
|
||||
81 | B3 |
1.349e+38
0.2
|
1.855e+38
0.3
|
3.204e+38
0.5
|
||||
82 | B1 |
1.053e+37
0.0
|
1.448e+37
0.0
|
2.501e+37
0.0
|
||||
83 | A |
5.633e+38
0.9
|
2.752e+36
0.0
|
5.660e+38
0.9
|
||||
84 | B3 |
1.035e+38
0.2
|
1.424e+38
0.2
|
2.459e+38
0.4
|
||||
85 | B1 |
1.134e+38
0.2
|
1.559e+38
0.3
|
2.694e+38
0.5
|
||||
86 | A |
8.439e+38
1.4
|
9.486e+36
0.0
|
8.534e+38
1.4
|
||||
87 | B3 |
5.858e+37
0.1
|
8.055e+37
0.1
|
1.391e+38
0.2
|
||||
88 | A |
1.493e+39
2.5
|
2.371e+37
0.0
|
1.517e+39
2.5
|
||||
89 | B2 |
4.232e+38
0.7
|
5.819e+38
1.0
|
1.005e+39
1.7
|
||||
90 | B3 |
7.132e+37
0.1
|
9.806e+37
0.2
|
1.694e+38
0.3
|
||||
91 | A |
2.095e+38
0.4
|
1.232e+38
0.2
|
3.327e+38
0.6
|
||||
92 | B1 |
7.621e+37
0.1
|
1.048e+38
0.2
|
1.810e+38
0.3
|
||||
93 | B3 |
|||||||
94 | B2 |
5.220e+37
0.1
|
7.177e+37
0.1
|
1.240e+38
0.2
|
||||
95 | B1 |
|||||||
96 | B2 |
2.306e+38
0.4
|
3.170e+38
0.5
|
5.476e+38
0.9
|
||||
97 | B3 |
1.188e+38
0.2
|
1.634e+38
0.3
|
2.822e+38
0.5
|
||||
98 | B2 |
3.070e+37
0.1
|
4.221e+37
0.1
|
7.291e+37
0.1
|
||||
99 | B1 |
5.883e+37
0.1
|
8.089e+37
0.1
|
1.397e+38
0.2
|
||||
100 | A |
1.637e+38
0.3
|
8.233e+37
0.1
|
2.460e+38
0.4
|
||||
101 | A |
9.608e+37
0.2
|
1.262e+37
0.0
|
1.087e+38
0.2
|
||||
102 | B3 |
1.483e+37
0.0
|
2.040e+37
0.0
|
3.523e+37
0.1
|
||||
103 | B1 |
7.952e+36
0.0
|
1.093e+37
0.0
|
1.889e+37
0.0
|
||||
104 | B2 |
2.684e+38
0.4
|
3.690e+38
0.6
|
6.374e+38
1.1
|
||||
105 | A |
3.477e+38
0.6
|
2.416e+38
0.4
|
5.893e+38
1.0
|
||||
106 | B1 |
1.008e+36
0.0
|
1.386e+36
0.0
|
2.394e+36
0.0
|
||||
107 | B2 |
1.287e+36
0.0
|
1.769e+36
0.0
|
3.056e+36
0.0
|
||||
108 | B3 |
1.281e+37
0.0
|
1.762e+37
0.0
|
3.043e+37
0.1
|
||||
109 | B3 |
8.591e+37
0.1
|
1.181e+38
0.2
|
2.040e+38
0.3
|
||||
110 | B2 |
1.008e+37
0.0
|
1.385e+37
0.0
|
2.393e+37
0.0
|
||||
111 | A |
1.328e+39
2.2
|
5.618e+37
0.1
|
1.384e+39
2.3
|
||||
112 | B1 |
|||||||
113 | B2 |
|||||||
114 | B1 |
2.148e+39
3.6
|
2.953e+39
4.9
|
5.101e+39
8.5
|
||||
115 | A |
6.112e+38
1.0
|
4.342e+38
0.7
|
1.045e+39
1.7
|
||||
116 | B3 |
1.016e+39
1.7
|
1.398e+39
2.3
|
2.414e+39
4.0
|
||||
117 | B1 |
8.194e+37
0.1
|
1.127e+38
0.2
|
1.946e+38
0.3
|
||||
118 | B2 |
2.965e+39
5.0
|
4.077e+39
6.8
|
7.042e+39
11.8
|
||||
119 | A |
8.200e+38
1.4
|
5.819e+38
1.0
|
1.402e+39
2.3
|
||||
120 | B3 |
1.025e+38
0.2
|
1.410e+38
0.2
|
2.435e+38
0.4
|
||||
121 | A |
1.240e+38
0.2
|
5.567e+37
0.1
|
1.796e+38
0.3
|
||||
122 | B3 |
3.524e+37
0.1
|
4.845e+37
0.1
|
8.369e+37
0.1
|
||||
123 | B2 |
6.556e+38
1.1
|
9.014e+38
1.5
|
1.557e+39
2.6
|
||||
124 | B1 |
1.986e+38
0.3
|
2.730e+38
0.5
|
4.716e+38
0.8
|
||||
125 | B2 |
1.117e+38
0.2
|
1.536e+38
0.3
|
2.654e+38
0.4
|
||||
126 | B1 |
9.173e+36
0.0
|
1.261e+37
0.0
|
2.178e+37
0.0
|
||||
127 | B1 |
1.305e+38
0.2
|
1.794e+38
0.3
|
3.099e+38
0.5
|
||||
128 | B1 |
3.823e+37
0.1
|
6.059e+36
0.0
|
4.429e+37
0.1
|
||||
129 | B2 |
2.892e+37
0.0
|
3.976e+37
0.1
|
6.867e+37
0.1
|
||||
130 | A |
3.645e+38
0.6
|
2.117e+37
0.0
|
3.857e+38
0.6
|
||||
131 | B1 |
1.088e+38
0.2
|
1.496e+38
0.3
|
2.583e+38
0.4
|
||||
132 | B1 |
7.392e+38
1.2
|
5.294e+38
0.9
|
1.269e+39
2.1
|
||||
133 | B1 |
3.416e+38
0.6
|
4.696e+38
0.8
|
8.112e+38
1.4
|
||||
134 | B3 |
1.637e+38
0.3
|
2.251e+38
0.4
|
3.888e+38
0.7
|
||||
135 | B1 |
1.730e+37
0.0
|
1.839e+37
0.0
|
3.569e+37
0.1
|
||||
136 | B2 |
1.124e+38
0.2
|
1.600e+38
0.3
|
2.724e+38
0.5
|
||||
137 | B2 |
3.111e+38
0.5
|
4.278e+38
0.7
|
7.389e+38
1.2
|
||||
138 | B3 |
5.966e+38
1.0
|
8.204e+38
1.4
|
1.417e+39
2.4
|
||||
139 | A |
2.174e+39
3.6
|
1.630e+39
2.7
|
3.805e+39
6.4
|
||||
140 | B3 |
3.173e+38
0.5
|
4.363e+38
0.7
|
7.536e+38
1.3
|
||||
141 | B1 |
4.128e+36
0.0
|
5.676e+36
0.0
|
9.803e+36
0.0
|
||||
142 | B1 |
4.408e+38
0.7
|
6.061e+38
1.0
|
1.047e+39
1.8
|
||||
143 | A |
1.371e+39
2.3
|
9.927e+38
1.7
|
2.364e+39
4.0
|
||||
144 | B2 |
1.641e+38
0.3
|
2.256e+38
0.4
|
3.897e+38
0.7
|
||||
145 | B2 |
1.148e+38
0.2
|
1.579e+38
0.3
|
2.727e+38
0.5
|
||||
146 | B3 |
4.659e+38
0.8
|
6.406e+38
1.1
|
1.107e+39
1.9
|
||||
147 | A |
5.917e+38
1.0
|
7.824e+38
1.3
|
1.374e+39
2.3
|
||||
148 | B1 |
3.401e+38
0.6
|
9.405e+37
0.2
|
4.342e+38
0.7
|
||||
149 | B2 |
1.084e+38
0.2
|
1.490e+38
0.2
|
2.574e+38
0.4
|
||||
150 | A |
1.605e+38
0.3
|
4.811e+37
0.1
|
2.086e+38
0.3
|
||||
151 | B3 |
1.574e+38
0.3
|
2.164e+38
0.4
|
3.737e+38
0.6
|
||||
152 | B1 |
1.901e+38
0.3
|
2.614e+38
0.4
|
4.515e+38
0.8
|
||||
153 | A |
1.502e+38
0.3
|
7.297e+37
0.1
|
2.231e+38
0.4
|
||||
154 | B3 |
2.711e+37
0.0
|
3.727e+37
0.1
|
6.438e+37
0.1
|
||||
155 | B2 |
3.463e+36
0.0
|
4.762e+36
0.0
|
8.225e+36
0.0
|
||||
156 | B1 |
5.138e+37
0.1
|
7.064e+37
0.1
|
1.220e+38
0.2
|
||||
157 | B3 |
2.629e+37
0.0
|
3.616e+37
0.1
|
6.245e+37
0.1
|
||||
158 | A |
1.942e+38
0.3
|
2.785e+37
0.0
|
2.221e+38
0.4
|
||||
159 | B1 |
1.171e+38
0.2
|
1.611e+38
0.3
|
2.782e+38
0.5
|
||||
160 | B2 |
7.035e+37
0.1
|
9.673e+37
0.2
|
1.671e+38
0.3
|
||||
161 | B2 |
1.300e+38
0.2
|
1.788e+38
0.3
|
3.088e+38
0.5
|
||||
162 | B1 |
5.313e+37
0.1
|
7.305e+37
0.1
|
1.262e+38
0.2
|
||||
163 | A |
2.787e+38
0.5
|
4.054e+37
0.1
|
3.193e+38
0.5
|
||||
164 | B3 |
1.172e+38
0.2
|
1.612e+38
0.3
|
2.784e+38
0.5
|
||||
165 | A |
2.702e+38
0.5
|
2.006e+38
0.3
|
4.708e+38
0.8
|
||||
166 | B1 |
1.126e+37
0.0
|
1.548e+37
0.0
|
2.674e+37
0.0
|
||||
167 | B3 |
3.962e+37
0.1
|
5.448e+37
0.1
|
9.410e+37
0.2
|
||||
168 | B1 |
|||||||
169 | B3 |
6.252e+37
0.1
|
8.596e+37
0.1
|
1.485e+38
0.2
|
||||
170 | A |
1.231e+38
0.2
|
8.762e+37
0.1
|
2.107e+38
0.4
|
||||
171 | B2 |
3.934e+37
0.1
|
5.409e+37
0.1
|
9.344e+37
0.2
|
||||
172 | B2 |
7.354e+36
0.0
|
1.011e+37
0.0
|
1.747e+37
0.0
|
||||
173 | A |
3.489e+38
0.6
|
1.203e+38
0.2
|
4.693e+38
0.8
|
||||
174 | B2 |
8.436e+37
0.1
|
1.160e+38
0.2
|
2.004e+38
0.3
|
||||
175 | B3 |
1.723e+38
0.3
|
2.370e+38
0.4
|
4.093e+38
0.7
|
||||
176 | B1 |
1.692e+38
0.3
|
2.327e+38
0.4
|
4.020e+38
0.7
|
||||
177 | B1 |
|||||||
178 | A |
5.413e+36
0.0
|
7.477e+35
0.0
|
6.161e+36
0.0
|
||||
179 | B2 |
8.826e+36
0.0
|
1.214e+37
0.0
|
2.096e+37
0.0
|
||||
180 | B3 |
1.694e+38
0.3
|
2.329e+38
0.4
|
4.023e+38
0.7
|
||||
181 | A |
3.257e+38
0.5
|
2.027e+38
0.3
|
5.283e+38
0.9
|
||||
182 | B2 |
6.160e+37
0.1
|
8.470e+37
0.1
|
1.463e+38
0.2
|
||||
183 | B1 |
4.160e+36
0.0
|
5.720e+36
0.0
|
9.881e+36
0.0
|
||||
184 | B3 |
3.559e+35
0.0
|
4.893e+35
0.0
|
8.452e+35
0.0
|
||||
185 | B1 |
2.576e+38
0.4
|
3.541e+38
0.6
|
6.117e+38
1.0
|
||||
186 | B3 |
7.443e+35
0.0
|
1.023e+36
0.0
|
1.768e+36
0.0
|
||||
187 | A |
4.179e+38
0.7
|
1.252e+38
0.2
|
5.431e+38
0.9
|
||||
188 | B2 |
2.167e+37
0.0
|
2.979e+37
0.0
|
5.146e+37
0.1
|
||||
189 | A |
3.711e+38
0.6
|
5.292e+37
0.1
|
4.241e+38
0.7
|
||||
190 | B1 |
3.467e+37
0.1
|
4.767e+37
0.1
|
8.235e+37
0.1
|
||||
191 | B3 |
2.062e+36
0.0
|
2.835e+36
0.0
|
4.897e+36
0.0
|
||||
192 | B2 |
|||||||
193 | B3 |
1.721e+36
0.0
|
2.367e+36
0.0
|
4.088e+36
0.0
|
||||
194 | B1 |
1.338e+38
0.2
|
1.839e+38
0.3
|
3.177e+38
0.5
|
||||
195 | B2 |
1.310e+37
0.0
|
1.802e+37
0.0
|
3.112e+37
0.1
|
||||
196 | A |
1.951e+37
0.0
|
1.066e+37
0.0
|
3.017e+37
0.1
|
||||
197 | B2 |
1.584e+38
0.3
|
2.178e+38
0.4
|
3.762e+38
0.6
|
||||
198 | B1 |
2.461e+37
0.0
|
3.384e+37
0.1
|
5.846e+37
0.1
|
||||
199 | A |
1.807e+38
0.3
|
5.447e+36
0.0
|
1.861e+38
0.3
|
||||
200 | B3 |
|||||||
201 | B3 |
9.866e+37
0.2
|
1.357e+38
0.2
|
2.343e+38
0.4
|
||||
202 | A |
1.816e+39
3.0
|
3.156e+37
0.1
|
1.848e+39
3.1
|
||||
203 | B2 |
2.941e+36
0.0
|
4.044e+36
0.0
|
6.985e+36
0.0
|
||||
204 | B3 |
1.036e+37
0.0
|
1.424e+37
0.0
|
2.460e+37
0.0
|
||||
205 | A |
2.807e+39
4.7
|
2.560e+37
0.0
|
2.833e+39
4.7
|
||||
206 | B1 |
1.279e+38
0.2
|
1.758e+38
0.3
|
3.037e+38
0.5
|
||||
207 | B2 |
2.862e+36
0.0
|
3.935e+36
0.0
|
6.798e+36
0.0
|
||||
208 | B1 |
1.807e+38
0.3
|
2.484e+38
0.4
|
4.291e+38
0.7
|
||||
209 | B2 |
1.194e+36
0.0
|
1.642e+36
0.0
|
2.836e+36
0.0
|
||||
210 | A |
1.951e+39
3.3
|
3.012e+38
0.5
|
2.252e+39
3.8
|
||||
211 | B1 |
1.666e+38
0.3
|
2.290e+38
0.4
|
3.956e+38
0.7
|
||||
212 | B3 |
2.526e+38
0.4
|
3.473e+38
0.6
|
6.000e+38
1.0
|
||||
213 | A |
2.083e+39
3.5
|
2.266e+36
0.0
|
2.085e+39
3.5
|
||||
214 | B1 |
2.392e+37
0.0
|
3.289e+37
0.1
|
5.681e+37
0.1
|
||||
215 | B2 |
7.668e+37
0.1
|
1.054e+38
0.2
|
1.821e+38
0.3
|
||||
216 | B3 |
6.346e+36
0.0
|
8.725e+36
0.0
|
1.507e+37
0.0
|
||||
217 | A |
5.302e+40
88.7
|
4.490e+37
0.1
|
5.306e+40
88.7
|
||||
218 | B3 |
1.286e+38
0.2
|
1.768e+38
0.3
|
3.053e+38
0.5
|
||||
219 | B2 |
1.867e+38
0.3
|
2.567e+38
0.4
|
4.433e+38
0.7
|
||||
220 | B1 |
1.272e+37
0.0
|
1.749e+37
0.0
|
3.021e+37
0.1
|
||||
221 | B1 |
1.712e+38
0.3
|
2.355e+38
0.4
|
4.067e+38
0.7
|
||||
222 | B3 |
1.157e+39
1.9
|
1.591e+39
2.7
|
2.749e+39
4.6
|
||||
223 | B2 |
9.170e+36
0.0
|
1.261e+37
0.0
|
2.178e+37
0.0
|
||||
224 | A |
6.689e+39
11.2
|
8.618e+37
0.1
|
6.775e+39
11.3
|
||||
225 | B2 |
1.124e+37
0.0
|
1.545e+37
0.0
|
2.669e+37
0.0
|
||||
226 | B3 |
1.744e+38
0.3
|
2.399e+38
0.4
|
4.143e+38
0.7
|
||||
227 | B1 |
3.007e+37
0.1
|
4.134e+37
0.1
|
7.141e+37
0.1
|
||||
228 | A |
1.708e+38
0.3
|
1.347e+37
0.0
|
1.843e+38
0.3
|
||||
229 | B3 |
1.749e+38
0.3
|
2.405e+38
0.4
|
4.154e+38
0.7
|
||||
230 | A |
2.636e+39
4.4
|
7.617e+38
1.3
|
3.398e+39
5.7
|
||||
231 | B2 |
4.984e+37
0.1
|
6.853e+37
0.1
|
1.184e+38
0.2
|
||||
232 | B1 |
1.738e+38
0.3
|
2.390e+38
0.4
|
4.128e+38
0.7
|
||||
233 | A |
1.832e+39
3.1
|
1.027e+39
1.7
|
2.859e+39
4.8
|
||||
234 | B3 |
5.966e+38
1.0
|
8.204e+38
1.4
|
1.417e+39
2.4
|
||||
235 | B1 |
4.559e+38
0.8
|
6.269e+38
1.0
|
1.083e+39
1.8
|
||||
236 | B2 |
3.186e+38
0.5
|
4.381e+38
0.7
|
7.567e+38
1.3
|
||||
237 | A |
1.396e+39
2.3
|
6.684e+38
1.1
|
2.065e+39
3.5
|
||||
238 | B1 |
1.925e+39
3.2
|
2.647e+39
4.4
|
4.572e+39
7.6
|
||||
239 | B3 |
1.914e+38
0.3
|
2.632e+38
0.4
|
4.546e+38
0.8
|
||||
240 | B2 |
3.148e+37
0.1
|
4.328e+37
0.1
|
7.476e+37
0.1
|
||||
241 | A |
2.632e+38
0.4
|
2.135e+37
0.0
|
2.845e+38
0.5
|
||||
242 | B2 |
8.419e+36
0.0
|
1.158e+37
0.0
|
2.000e+37
0.0
|
||||
243 | B1 |
9.145e+36
0.0
|
1.257e+37
0.0
|
2.172e+37
0.0
|
||||
244 | B3 |
3.310e+37
0.1
|
4.552e+37
0.1
|
7.862e+37
0.1
|
||||
245 | B1 |
5.758e+37
0.1
|
8.439e+37
0.1
|
1.420e+38
0.2
|
||||
246 | B2 |
2.211e+37
0.0
|
2.517e+37
0.0
|
4.728e+37
0.1
|
||||
247 | A |
5.297e+37
0.1
|
3.969e+37
0.1
|
9.265e+37
0.2
|
||||
248 | B3 |
3.059e+37
0.1
|
4.206e+37
0.1
|
7.264e+37
0.1
|
||||
249 | B1 |
|||||||
250 | B3 |
6.365e+36
0.0
|
8.753e+36
0.0
|
1.512e+37
0.0
|
||||
251 | A |
4.100e+37
0.1
|
2.740e+37
0.0
|
6.840e+37
0.1
|
||||
252 | B2 |
7.114e+35
0.0
|
9.782e+35
0.0
|
1.690e+36
0.0
|
||||
253 | B1 |
5.425e+36
0.0
|
7.459e+36
0.0
|
1.288e+37
0.0
|
||||
254 | A |
9.484e+37
0.2
|
6.315e+37
0.1
|
1.580e+38
0.3
|
||||
255 | B1 |
2.015e+38
0.3
|
2.771e+38
0.5
|
4.786e+38
0.8
|
||||
256 | B3 |
9.259e+36
0.0
|
1.273e+37
0.0
|
2.199e+37
0.0
|
||||
257 | A |
5.055e+37
0.1
|
3.402e+37
0.1
|
8.457e+37
0.1
|
||||
258 | B2 |
6.181e+37
0.1
|
8.499e+37
0.1
|
1.468e+38
0.2
|
||||
259 | B3 |
9.517e+37
0.2
|
1.309e+38
0.2
|
2.260e+38
0.4
|
||||
260 | B2 |
2.141e+37
0.0
|
2.943e+37
0.0
|
5.084e+37
0.1
|
||||
261 | A |
4.292e+38
0.7
|
3.141e+38
0.5
|
7.433e+38
1.2
|
||||
262 | B1 |
1.812e+37
0.0
|
2.491e+37
0.0
|
4.303e+37
0.1
|
||||
263 | B2 |
3.212e+37
0.1
|
4.416e+37
0.1
|
7.628e+37
0.1
|
||||
264 | B3 |
5.471e+37
0.1
|
7.523e+37
0.1
|
1.299e+38
0.2
|
||||
265 | A |
6.563e+38
1.1
|
1.707e+38
0.3
|
8.270e+38
1.4
|
||||
266 | B3 |
7.941e+37
0.1
|
1.092e+38
0.2
|
1.886e+38
0.3
|
||||
267 | B2 |
1.300e+36
0.0
|
1.788e+36
0.0
|
3.088e+36
0.0
|
||||
268 | B1 |
1.045e+38
0.2
|
1.437e+38
0.2
|
2.482e+38
0.4
|
||||
269 | A |
2.690e+40
45.0
|
1.052e+39
1.8
|
2.795e+40
46.7
|
||||
270 | B1 |
1.696e+38
0.3
|
2.332e+38
0.4
|
4.027e+38
0.7
|
||||
271 | B3 |
7.346e+38
1.2
|
1.010e+39
1.7
|
1.745e+39
2.9
|
||||
272 | B2 |
5.549e+39
9.3
|
7.630e+39
12.8
|
1.318e+40
22.0
|
||||
273 | B1 |
4.521e+38
0.8
|
6.216e+38
1.0
|
1.074e+39
1.8
|
||||
274 | B2 |
2.090e+40
35.0
|
1.651e+39
2.8
|
2.255e+40
37.7
|
||||
275 | A |
2.414e+40
40.4
|
1.418e+39
2.4
|
2.556e+40
42.7
|
||||
276 | B3 |
1.134e+38
0.2
|
1.559e+38
0.3
|
2.693e+38
0.5
|
||||
277 | A |
1.849e+40
30.9
|
6.323e+39
10.6
|
2.482e+40
41.5
|
||||
278 | B3 |
6.089e+38
1.0
|
8.373e+38
1.4
|
1.446e+39
2.4
|
||||
279 | B2 |
9.107e+39
15.2
|
1.252e+40
20.9
|
2.163e+40
36.2
|
||||
280 | B1 |
5.165e+37
0.1
|
7.102e+37
0.1
|
1.227e+38
0.2
|
||||
281 | B1 |
2.014e+38
0.3
|
2.769e+38
0.5
|
4.783e+38
0.8
|
||||
282 | B3 |
3.313e+39
5.5
|
4.555e+39
7.6
|
7.868e+39
13.2
|
||||
283 | B2 |
3.752e+37
0.1
|
5.160e+37
0.1
|
8.912e+37
0.1
|
||||
284 | A |
3.166e+39
5.3
|
1.682e+39
2.8
|
4.849e+39
8.1
|
||||
285 | A |
2.509e+40
42.0
|
1.910e+39
3.2
|
2.700e+40
45.1
|
||||
286 | B3 |
2.011e+38
0.3
|
2.765e+38
0.5
|
4.775e+38
0.8
|
||||
287 | B2 |
4.913e+38
0.8
|
6.755e+38
1.1
|
1.167e+39
2.0
|
||||
288 | A |
1.177e+39
2.0
|
1.595e+38
0.3
|
1.337e+39
2.2
|
||||
289 | B1 |
5.251e+37
0.1
|
7.220e+37
0.1
|
1.247e+38
0.2
|
||||
290 | B3 |
3.606e+38
0.6
|
4.959e+38
0.8
|
8.565e+38
1.4
|
||||
291 | B2 |
9.816e+39
16.4
|
1.350e+40
22.6
|
2.331e+40
39.0
|
||||
292 | B1 |
1.868e+38
0.3
|
2.568e+38
0.4
|
4.436e+38
0.7
|
||||
293 | A |
1.329e+40
22.2
|
4.058e+39
6.8
|
1.735e+40
29.0
|
||||
294 | B2 |
1.315e+39
2.2
|
1.808e+39
3.0
|
3.124e+39
5.2
|
||||
295 | B3 |
4.096e+38
0.7
|
5.631e+38
0.9
|
9.727e+38
1.6
|
||||
296 | B1 |
1.320e+38
0.2
|
1.815e+38
0.3
|
3.136e+38
0.5
|
||||
297 | B1 |
3.163e+37
0.1
|
4.349e+37
0.1
|
7.511e+37
0.1
|
||||
298 | A |
1.337e+40
22.4
|
1.949e+39
3.3
|
1.532e+40
25.6
|
||||
299 | B3 |
2.974e+39
5.0
|
4.090e+39
6.8
|
7.064e+39
11.8
|
||||
300 | B2 |
5.946e+39
9.9
|
8.176e+39
13.7
|
1.412e+40
23.6
|
||||
301 | B2 |
1.036e+39
1.7
|
1.424e+39
2.4
|
2.460e+39
4.1
|
||||
302 | B3 |
1.065e+40
17.8
|
1.465e+40
24.5
|
2.530e+40
42.3
|
||||
303 | A |
1.898e+40
31.7
|
3.520e+39
5.9
|
2.250e+40
37.6
|
||||
304 | B1 |
4.502e+38
0.8
|
6.191e+38
1.0
|
1.069e+39
1.8
|
||||
305 | B1 |
5.433e+38
0.9
|
7.471e+38
1.2
|
1.290e+39
2.2
|
||||
306 | A |
9.269e+39
15.5
|
4.790e+39
8.0
|
1.406e+40
23.5
|
||||
307 | B2 |
4.854e+37
0.1
|
6.675e+37
0.1
|
1.153e+38
0.2
|
||||
308 | B3 |
9.428e+38
1.6
|
1.296e+39
2.2
|
2.239e+39
3.7
|
||||
309 | B2 |
2.970e+38
0.5
|
4.083e+38
0.7
|
7.053e+38
1.2
|
||||
310 | A |
5.584e+39
9.3
|
3.400e+39
5.7
|
8.984e+39
15.0
|
||||
311 | B1 |
7.952e+39
13.3
|
1.093e+40
18.3
|
1.888e+40
31.6
|
||||
312 | B3 |
2.576e+36
0.0
|
3.542e+36
0.0
|
6.119e+36
0.0
|
||||
313 | B3 |
4.443e+38
0.7
|
6.109e+38
1.0
|
1.055e+39
1.8
|
||||
314 | B1 |
2.747e+38
0.5
|
3.777e+38
0.6
|
6.524e+38
1.1
|
||||
315 | A |
5.180e+40
86.6
|
3.219e+38
0.5
|
5.212e+40
87.2
|
||||
316 | B2 |
4.080e+38
0.7
|
5.610e+38
0.9
|
9.690e+38
1.6
|
||||
317 | A |
2.635e+39
4.4
|
2.926e+39
4.9
|
5.561e+39
9.3
|
||||
318 | B2 |
2.610e+39
4.4
|
2.862e+39
4.8
|
5.472e+39
9.1
|
||||
319 | B3 |
4.733e+38
0.8
|
6.507e+38
1.1
|
1.124e+39
1.9
|
||||
320 | B1 |
8.616e+39
14.4
|
1.185e+40
19.8
|
2.046e+40
34.2
|
||||
321 | A |
5.904e+40
98.7
|
7.644e+38
1.3
|
5.980e+40
100.0
|
||||
322 | B3 |
1.632e+39
2.7
|
2.244e+39
3.8
|
3.876e+39
6.5
|
||||
323 | B1 |
4.769e+38
0.8
|
6.557e+38
1.1
|
1.133e+39
1.9
|
||||
324 | B2 |
7.150e+37
0.1
|
9.832e+37
0.2
|
1.698e+38
0.3
|
You can define the size of the supercell for the visualization of the vibration.