-    LANGBEINITE     -    K2Mg2(SO4)3

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:  198  P2_13 
Lattice parameters (Å):  9.9190  9.9190  9.9190 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  198  P2_13 
Lattice parameters (Å):  9.6450  9.6450  9.6450 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  76 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

K:  0.0704  0.0704  0.0704 
K:  0.3014  0.3014  0.3014 
Mg:  0.5847  0.5847  0.5847 
Mg:  0.8461  0.8461  0.8461 
S:  0.6275  0.4693  0.2684 
O:  0.6536  0.4947  0.4148 
O:  0.7583  0.4921  0.1940 
O:  0.5761  0.3267  0.2486 
O:  0.5270  0.5670  0.2094 
S:  0.2684  0.6275  0.4693 
O:  0.4148  0.6536  0.4947 
O:  0.1940  0.7583  0.4921 
O:  0.2486  0.5761  0.3267 
O:  0.2094  0.5270  0.5670 
K:  0.4296  0.9296  0.5704 
K:  0.1986  0.6986  0.8014 
Mg:  0.9153  0.4153  0.0847 
Mg:  0.6539  0.1539  0.3461 
S:  0.8725  0.5307  0.7684 
O:  0.8464  0.5053  0.9148 
O:  0.7417  0.5079  0.6940 
O:  0.9239  0.6733  0.7486 
O:  0.9730  0.4330  0.7094 
K:  0.9296  0.5704  0.4296 
K:  0.6986  0.8014  0.1986 
Mg:  0.4153  0.0847  0.9153 
Mg:  0.1539  0.3461  0.6539 
S:  0.3725  0.9693  0.2316 
O:  0.3464  0.9947  0.0852 
O:  0.2417  0.9921  0.3060 
O:  0.4239  0.8267  0.2514 
O:  0.4730  0.0670  0.2906 
K:  0.5704  0.4296  0.9296 
K:  0.8014  0.1986  0.6986 
Mg:  0.0847  0.9153  0.4153 
Mg:  0.3461  0.6539  0.1539 
S:  0.1275  0.0307  0.7316 
O:  0.1536  0.0053  0.5852 
O:  0.2583  0.0079  0.8060 
O:  0.0761  0.1733  0.7514 
O:  0.0270  0.9330  0.7906 
S:  0.7684  0.8725  0.5307 
O:  0.9148  0.8464  0.5053 
O:  0.6940  0.7417  0.5079 
O:  0.7486  0.9239  0.6733 
O:  0.7094  0.9730  0.4330 
S:  0.2316  0.3725  0.9693 
O:  0.0852  0.3464  0.9947 
O:  0.3060  0.2417  0.9921 
O:  0.2514  0.4239  0.8267 
O:  0.2906  0.4730  0.0670 
S:  0.7316  0.1275  0.0307 
O:  0.5852  0.1536  0.0053 
O:  0.8060  0.2583  0.0079 
O:  0.7514  0.0761  0.1733 
O:  0.7906  0.0270  0.9330 
S:  0.4693  0.2684  0.6275 
O:  0.4947  0.4148  0.6536 
O:  0.4921  0.1940  0.7583 
O:  0.3267  0.2486  0.5761 
O:  0.5670  0.2094  0.5270 
S:  0.5307  0.7684  0.8725 
O:  0.5053  0.9148  0.8464 
O:  0.5079  0.6940  0.7417 
O:  0.6733  0.7486  0.9239 
O:  0.4330  0.7094  0.9730 
S:  0.9693  0.2316  0.3725 
O:  0.9947  0.0852  0.3464 
O:  0.9921  0.3060  0.2417 
O:  0.8267  0.2514  0.4239 
O:  0.0670  0.2906  0.4730 
S:  0.0307  0.7316  0.1275 
O:  0.0053  0.5852  0.1536 
O:  0.0079  0.8060  0.2583 
O:  0.1733  0.7514  0.0761 
O:  0.9330  0.7906  0.0270 
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: 

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
-53
-53
-53
-53
2
ac
-53
-53
-53
-53
3
ac
-53
-53
-53
-53
4
E
-26
-26
-26
-26
5
E
-26
-26
-26
-26
6
T
0
0
0
0
7
T
0
0
0
0
8
T
0
0
0
0
9
T
10
10
10
10
10
T
10
10
10
10
11
T
10
23
23
23
12
T
57
57
57
57
1.747e+37
0.0
2.946e+37
0.0
4.693e+37
0.0
13
T
57
57
57
57
1.745e+37
0.0
1.857e+37
0.0
3.602e+37
0.0
14
T
57
57
57
57
1.744e+37
0.0
2.398e+37
0.0
4.142e+37
0.0
15
E
60
60
60
60
4.739e+37
0.0
3.512e+37
0.0
8.251e+37
0.1
16
E
60
60
60
60
4.773e+37
0.0
3.580e+37
0.0
8.354e+37
0.1
17
A
61
61
61
61
5.076e+38
0.4
8.603e+28
0.0
5.076e+38
0.4
18
T
65
65
65
65
19
T
65
65
65
65
20
T
65
67
67
67
21
T
67
67
67
67
1.507e+37
0.0
2.072e+37
0.0
3.579e+37
0.0
22
T
67
67
67
67
1.509e+37
0.0
2.075e+37
0.0
3.584e+37
0.0
23
T
67
73
73
73
1.506e+37
0.0
2.071e+37
0.0
3.578e+37
0.0
24
A
76
76
76
76
1.959e+38
0.1
0.000e+0
0.0
1.959e+38
0.1
25
T
76
76
76
76
1.254e+37
0.0
1.725e+37
0.0
2.979e+37
0.0
26
T
76
76
76
76
1.244e+37
0.0
1.711e+37
0.0
2.956e+37
0.0
27
T
76
76
76
76
1.242e+37
0.0
1.708e+37
0.0
2.950e+37
0.0
28
E
80
80
80
80
5.001e+36
0.0
3.362e+36
0.0
8.363e+36
0.0
29
E
80
80
80
80
5.297e+36
0.0
3.955e+36
0.0
9.252e+36
0.0
30
T
91
91
91
91
9.871e+36
0.0
1.638e+37
0.0
2.625e+37
0.0
31
T
91
91
91
91
9.944e+36
0.0
1.086e+37
0.0
2.080e+37
0.0
32
T
91
91
91
91
9.855e+36
0.0
1.355e+37
0.0
2.341e+37
0.0
33
A
94
94
94
94
1.453e+37
0.0
0.000e+0
0.0
1.453e+37
0.0
34
T
96
96
96
96
4.635e+36
0.0
6.373e+36
0.0
1.101e+37
0.0
35
T
96
96
96
96
4.658e+36
0.0
6.404e+36
0.0
1.106e+37
0.0
36
T
96
99
99
99
4.828e+36
0.0
6.639e+36
0.0
1.147e+37
0.0
37
T
99
99
99
99
2.809e+36
0.0
3.863e+36
0.0
6.672e+36
0.0
38
T
99
99
99
99
2.129e+36
0.0
2.928e+36
0.0
5.057e+36
0.0
39
T
99
100
100
100
2.164e+36
0.0
2.976e+36
0.0
5.141e+36
0.0
40
E
102
102
102
102
1.559e+37
0.0
1.169e+37
0.0
2.728e+37
0.0
41
E
102
102
102
102
1.537e+37
0.0
1.126e+37
0.0
2.663e+37
0.0
42
T
108
108
108
108
5.946e+36
0.0
9.952e+36
0.0
1.590e+37
0.0
43
T
108
108
108
108
6.597e+36
0.0
7.130e+36
0.0
1.373e+37
0.0
44
T
108
112
112
112
5.915e+36
0.0
8.133e+36
0.0
1.405e+37
0.0
45
E
113
113
113
113
3.220e+38
0.2
2.415e+38
0.2
5.635e+38
0.4
46
E
113
113
113
113
3.220e+38
0.2
2.415e+38
0.2
5.635e+38
0.4
47
T
114
114
114
114
4.815e+36
0.0
6.621e+36
0.0
1.144e+37
0.0
48
T
114
114
114
114
4.817e+36
0.0
6.623e+36
0.0
1.144e+37
0.0
49
T
114
119
119
119
4.863e+36
0.0
6.687e+36
0.0
1.155e+37
0.0
50
A
119
121
121
121
7.988e+39
5.6
3.356e+27
0.0
7.988e+39
5.6
51
T
125
125
125
125
2.083e+37
0.0
2.864e+37
0.0
4.947e+37
0.0
52
T
125
125
125
125
2.094e+37
0.0
2.879e+37
0.0
4.972e+37
0.0
53
T
125
125
125
125
2.107e+37
0.0
2.897e+37
0.0
5.003e+37
0.0
54
A
127
127
127
127
5.492e+37
0.0
0.000e+0
0.0
5.492e+37
0.0
55
T
143
143
143
143
4.425e+37
0.0
6.084e+37
0.0
1.051e+38
0.1
56
T
143
143
143
143
4.426e+37
0.0
6.086e+37
0.0
1.051e+38
0.1
57
T
143
144
144
144
4.463e+37
0.0
6.136e+37
0.0
1.060e+38
0.1
58
E
148
148
148
148
2.513e+38
0.2
1.885e+38
0.1
4.398e+38
0.3
59
E
148
148
148
148
2.513e+38
0.2
1.885e+38
0.1
4.398e+38
0.3
60
T
152
152
152
152
1.390e+37
0.0
1.912e+37
0.0
3.302e+37
0.0
61
T
152
152
152
152
1.386e+37
0.0
1.905e+37
0.0
3.291e+37
0.0
62
T
152
154
154
154
1.388e+37
0.0
1.908e+37
0.0
3.296e+37
0.0
63
T
160
160
160
160
3.032e+36
0.0
4.169e+36
0.0
7.200e+36
0.0
64
T
160
160
160
160
3.045e+36
0.0
3.235e+36
0.0
6.280e+36
0.0
65
T
160
160
160
160
3.038e+36
0.0
5.126e+36
0.0
8.163e+36
0.0
66
A
161
161
161
161
7.443e+36
0.0
0.000e+0
0.0
7.443e+36
0.0
67
T
171
171
171
171
1.570e+37
0.0
2.159e+37
0.0
3.729e+37
0.0
68
T
171
171
171
171
1.571e+37
0.0
1.761e+37
0.0
3.332e+37
0.0
69
T
171
172
172
172
1.587e+37
0.0
2.588e+37
0.0
4.175e+37
0.0
70
T
173
173
173
173
4.262e+36
0.0
5.860e+36
0.0
1.012e+37
0.0
71
T
173
173
173
173
4.360e+36
0.0
5.995e+36
0.0
1.035e+37
0.0
72
T
173
173
173
173
4.570e+36
0.0
6.284e+36
0.0
1.085e+37
0.0
73
A
184
184
184
184
4.213e+38
0.3
1.223e+29
0.0
4.213e+38
0.3
74
E
184
184
184
184
4.009e+37
0.0
2.999e+37
0.0
7.009e+37
0.0
75
E
184
184
184
184
4.015e+37
0.0
3.011e+37
0.0
7.027e+37
0.0
76
T
185
185
185
185
1.759e+36
0.0
2.418e+36
0.0
4.177e+36
0.0
77
T
185
185
185
185
1.438e+36
0.0
1.977e+36
0.0
3.415e+36
0.0
78
T
185
185
185
185
1.438e+36
0.0
1.977e+36
0.0
3.415e+36
0.0
79
T
189
189
189
189
80
T
189
189
189
189
81
T
189
190
190
190
82
T
206
206
206
206
83
T
206
206
206
206
84
T
206
206
206
206
85
E
211
211
211
211
2.566e+37
0.0
1.925e+37
0.0
4.491e+37
0.0
86
E
211
211
211
211
2.566e+37
0.0
1.925e+37
0.0
4.491e+37
0.0
87
T
212
212
212
212
2.678e+37
0.0
3.682e+37
0.0
6.359e+37
0.0
88
T
212
212
212
212
2.684e+37
0.0
2.857e+37
0.0
5.541e+37
0.0
89
T
212
213
213
213
2.684e+37
0.0
4.524e+37
0.0
7.208e+37
0.1
90
T
219
219
219
219
5.858e+37
0.0
7.336e+37
0.1
1.319e+38
0.1
91
T
219
219
219
219
5.859e+37
0.0
9.588e+37
0.1
1.545e+38
0.1
92
T
219
221
221
221
5.859e+37
0.0
7.215e+37
0.1
1.307e+38
0.1
93
A
221
221
221
221
3.301e+39
2.3
0.000e+0
0.0
3.301e+39
2.3
94
T
237
237
237
237
1.378e+37
0.0
1.895e+37
0.0
3.273e+37
0.0
95
T
237
237
237
237
1.365e+37
0.0
1.877e+37
0.0
3.243e+37
0.0
96
T
237
237
237
237
1.368e+37
0.0
1.882e+37
0.0
3.250e+37
0.0
97
A
322
322
322
322
5.097e+38
0.4
4.779e+27
0.0
5.097e+38
0.4
98
T
323
323
323
323
2.143e+37
0.0
2.300e+37
0.0
4.442e+37
0.0
99
T
323
323
323
323
2.147e+37
0.0
3.598e+37
0.0
5.745e+37
0.0
100
T
323
326
326
326
2.140e+37
0.0
2.943e+37
0.0
5.084e+37
0.0
101
E
326
326
326
326
8.809e+37
0.1
6.607e+37
0.0
1.542e+38
0.1
102
E
326
332
332
332
8.809e+37
0.1
6.607e+37
0.0
1.542e+38
0.1
103
T
332
332
332
332
2.353e+37
0.0
3.953e+37
0.0
6.306e+37
0.0
104
T
332
332
332
332
2.353e+37
0.0
2.521e+37
0.0
4.874e+37
0.0
105
T
332
333
333
333
2.333e+37
0.0
3.207e+37
0.0
5.540e+37
0.0
106
T
336
336
336
336
107
T
336
336
336
336
108
T
336
345
345
345
109
T
362
362
362
362
1.270e+37
0.0
1.913e+37
0.0
3.182e+37
0.0
110
T
362
362
362
362
1.274e+37
0.0
1.392e+37
0.0
2.666e+37
0.0
111
T
362
367
367
367
1.274e+37
0.0
1.917e+37
0.0
3.191e+37
0.0
112
E
371
371
371
371
3.792e+38
0.3
2.844e+38
0.2
6.637e+38
0.5
113
E
371
371
371
371
3.792e+38
0.3
2.844e+38
0.2
6.637e+38
0.5
114
T
372
372
372
372
2.943e+37
0.0
4.046e+37
0.0
6.989e+37
0.0
115
T
372
372
372
372
2.948e+37
0.0
3.592e+37
0.0
6.540e+37
0.0
116
T
372
372
372
372
2.960e+37
0.0
4.539e+37
0.0
7.499e+37
0.1
117
A
380
380
380
380
1.593e+38
0.1
1.001e+27
0.0
1.593e+38
0.1
118
T
395
395
395
395
1.414e+37
0.0
1.956e+37
0.0
3.369e+37
0.0
119
T
395
395
395
395
1.409e+37
0.0
1.781e+37
0.0
3.189e+37
0.0
120
T
395
430
430
430
1.413e+37
0.0
2.136e+37
0.0
3.549e+37
0.0
121
A
430
430
430
430
2.578e+39
1.8
0.000e+0
0.0
2.578e+39
1.8
122
T
433
433
433
433
1.020e+38
0.1
1.086e+38
0.1
2.106e+38
0.1
123
T
433
433
433
433
1.022e+38
0.1
1.639e+38
0.1
2.661e+38
0.2
124
T
433
434
434
434
1.022e+38
0.1
1.449e+38
0.1
2.471e+38
0.2
125
T
438
438
438
438
1.202e+39
0.8
1.750e+39
1.2
2.952e+39
2.1
126
T
438
438
438
438
1.202e+39
0.8
1.761e+39
1.2
2.963e+39
2.1
127
T
438
438
438
438
1.202e+39
0.8
1.446e+39
1.0
2.648e+39
1.9
128
T
446
446
446
446
1.712e+39
1.2
2.164e+39
1.5
3.875e+39
2.7
129
T
446
446
446
446
1.712e+39
1.2
2.335e+39
1.6
4.047e+39
2.9
130
T
446
447
447
447
1.712e+39
1.2
2.561e+39
1.8
4.273e+39
3.0
131
E
447
447
447
447
6.736e+36
0.0
4.968e+36
0.0
1.170e+37
0.0
132
E
447
449
449
449
6.804e+36
0.0
5.103e+36
0.0
1.191e+37
0.0
133
T
462
462
462
462
4.636e+38
0.3
7.359e+38
0.5
1.199e+39
0.8
134
T
462
462
462
462
4.636e+38
0.3
4.046e+38
0.3
8.682e+38
0.6
135
T
462
462
462
462
4.635e+38
0.3
7.726e+38
0.5
1.236e+39
0.9
136
E
466
466
466
466
1.188e+39
0.8
8.912e+38
0.6
2.079e+39
1.5
137
E
466
466
466
466
1.188e+39
0.8
8.912e+38
0.6
2.079e+39
1.5
138
T
467
467
467
467
7.864e+38
0.6
1.049e+39
0.7
1.836e+39
1.3
139
T
467
467
467
467
7.864e+38
0.6
1.240e+39
0.9
2.026e+39
1.4
140
T
467
468
468
468
7.864e+38
0.6
9.547e+38
0.7
1.741e+39
1.2
141
A
470
470
470
470
3.539e+39
2.5
7.962e+26
0.0
3.539e+39
2.5
142
T
474
474
474
474
143
T
474
474
474
474
144
T
474
479
479
479
145
E
580
580
580
580
1.642e+39
1.2
1.232e+39
0.9
2.874e+39
2.0
146
E
580
580
580
580
1.642e+39
1.2
1.232e+39
0.9
2.874e+39
2.0
147
T
583
583
583
583
1.473e+39
1.0
1.786e+39
1.3
3.259e+39
2.3
148
T
583
583
583
583
1.473e+39
1.0
2.158e+39
1.5
3.631e+39
2.6
149
T
583
583
583
583
1.473e+39
1.0
2.133e+39
1.5
3.606e+39
2.5
150
T
585
585
585
585
1.760e+37
0.0
2.421e+37
0.0
4.181e+37
0.0
151
T
585
585
585
585
1.753e+37
0.0
2.410e+37
0.0
4.163e+37
0.0
152
T
585
589
589
589
1.753e+37
0.0
2.410e+37
0.0
4.163e+37
0.0
153
T
593
593
593
593
7.912e+38
0.6
1.111e+39
0.8
1.903e+39
1.3
154
T
593
593
593
593
7.912e+38
0.6
1.074e+39
0.8
1.865e+39
1.3
155
T
593
594
594
594
7.912e+38
0.6
1.079e+39
0.8
1.870e+39
1.3
156
A
601
601
601
601
2.123e+38
0.1
6.075e+26
0.0
2.123e+38
0.1
157
E
622
622
622
622
2.897e+39
2.0
2.172e+39
1.5
5.069e+39
3.6
158
E
622
622
622
622
2.897e+39
2.0
2.172e+39
1.5
5.069e+39
3.6
159
T
625
625
625
625
4.272e+36
0.0
5.874e+36
0.0
1.015e+37
0.0
160
T
625
625
625
625
4.272e+36
0.0
5.874e+36
0.0
1.015e+37
0.0
161
T
625
625
625
625
4.354e+36
0.0
5.987e+36
0.0
1.034e+37
0.0
162
T
628
628
628
628
1.593e+38
0.1
2.190e+38
0.2
3.783e+38
0.3
163
T
628
628
628
628
1.593e+38
0.1
2.035e+38
0.1
3.627e+38
0.3
164
T
628
631
631
631
1.593e+38
0.1
2.346e+38
0.2
3.939e+38
0.3
165
A
634
634
634
634
4.288e+39
3.0
1.717e+27
0.0
4.288e+39
3.0
166
T
636
636
636
636
9.988e+38
0.7
1.373e+39
1.0
2.372e+39
1.7
167
T
636
636
636
636
9.988e+38
0.7
1.401e+39
1.0
2.400e+39
1.7
168
T
636
636
636
636
9.989e+38
0.7
1.346e+39
0.9
2.345e+39
1.7
169
A
648
648
648
648
3.556e+38
0.3
0.000e+0
0.0
3.556e+38
0.3
170
T
650
650
650
650
171
T
650
650
650
650
172
T
650
650
650
650
173
T
650
650
650
650
1.159e+38
0.1
1.572e+38
0.1
2.731e+38
0.2
174
T
650
650
650
650
1.159e+38
0.1
1.542e+38
0.1
2.701e+38
0.2
175
T
650
652
652
652
1.159e+38
0.1
1.672e+38
0.1
2.831e+38
0.2
176
E
657
657
657
657
6.019e+38
0.4
4.514e+38
0.3
1.053e+39
0.7
177
E
657
657
657
657
6.019e+38
0.4
4.514e+38
0.3
1.053e+39
0.7
178
T
658
658
658
658
1.782e+38
0.1
2.557e+38
0.2
4.338e+38
0.3
179
T
658
658
658
658
1.782e+38
0.1
2.477e+38
0.2
4.259e+38
0.3
180
T
658
661
661
661
1.782e+38
0.1
2.316e+38
0.2
4.098e+38
0.3
181
T
1040
1040
1040
1040
2.419e+37
0.0
3.326e+37
0.0
5.744e+37
0.0
182
T
1040
1040
1040
1040
2.419e+37
0.0
3.877e+37
0.0
6.296e+37
0.0
183
T
1040
1040
1040
1040
2.420e+37
0.0
2.776e+37
0.0
5.196e+37
0.0
184
T
1044
1044
1044
1044
4.353e+36
0.0
4.634e+36
0.0
8.987e+36
0.0
185
T
1044
1044
1044
1044
4.320e+36
0.0
5.940e+36
0.0
1.026e+37
0.0
186
T
1044
1046
1046
1046
4.343e+36
0.0
7.318e+36
0.0
1.166e+37
0.0
187
E
1046
1046
1046
1046
3.014e+38
0.2
2.260e+38
0.2
5.274e+38
0.4
188
E
1046
1046
1046
1046
3.014e+38
0.2
2.260e+38
0.2
5.274e+38
0.4
189
T
1047
1047
1047
1047
3.303e+37
0.0
4.081e+37
0.0
7.384e+37
0.1
190
T
1047
1047
1047
1047
3.304e+37
0.0
5.004e+37
0.0
8.308e+37
0.1
191
T
1047
1047
1047
1047
3.302e+37
0.0
4.541e+37
0.0
7.843e+37
0.1
192
A
1049
1049
1049
1049
1.419e+41
100.0
9.588e+26
0.0
1.419e+41
100.0
193
E
1127
1127
1127
1127
4.200e+38
0.3
3.150e+38
0.2
7.349e+38
0.5
194
E
1127
1127
1127
1127
4.200e+38
0.3
3.150e+38
0.2
7.349e+38
0.5
195
T
1132
1132
1132
1132
1.171e+38
0.1
1.610e+38
0.1
2.780e+38
0.2
196
T
1132
1132
1132
1132
1.171e+38
0.1
1.670e+38
0.1
2.841e+38
0.2
197
T
1132
1134
1134
1134
1.172e+38
0.1
1.551e+38
0.1
2.722e+38
0.2
198
T
1139
1139
1139
1139
1.180e+39
0.8
1.703e+39
1.2
2.883e+39
2.0
199
T
1139
1139
1139
1139
1.180e+39
0.8
1.779e+39
1.3
2.960e+39
2.1
200
T
1139
1145
1145
1145
1.180e+39
0.8
1.389e+39
1.0
2.569e+39
1.8
201
E
1147
1147
1147
1147
2.400e+39
1.7
1.800e+39
1.3
4.200e+39
3.0
202
E
1147
1147
1147
1147
2.400e+39
1.7
1.800e+39
1.3
4.200e+39
3.0
203
T
1148
1148
1148
1148
6.044e+37
0.0
6.082e+37
0.0
1.213e+38
0.1
204
T
1148
1148
1148
1148
6.044e+37
0.0
1.017e+38
0.1
1.621e+38
0.1
205
T
1148
1148
1148
1148
6.044e+37
0.0
8.680e+37
0.1
1.472e+38
0.1
206
A
1148
1151
1151
1151
9.055e+39
6.4
1.031e+28
0.0
9.055e+39
6.4
207
T
1160
1160
1160
1160
8.921e+37
0.1
1.035e+38
0.1
1.927e+38
0.1
208
T
1160
1160
1160
1160
8.920e+37
0.1
1.292e+38
0.1
2.184e+38
0.2
209
T
1160
1167
1167
1167
8.921e+37
0.1
1.359e+38
0.1
2.251e+38
0.2
210
T
1169
1169
1169
1169
1.229e+39
0.9
1.534e+39
1.1
2.763e+39
1.9
211
T
1169
1169
1169
1169
1.229e+39
0.9
1.723e+39
1.2
2.953e+39
2.1
212
T
1169
1177
1177
1177
1.229e+39
0.9
1.814e+39
1.3
3.043e+39
2.1
213
A
1178
1178
1178
1178
214
T
1188
1188
1188
1188
8.212e+37
0.1
1.129e+38
0.1
1.950e+38
0.1
215
T
1188
1188
1188
1188
8.213e+37
0.1
1.161e+38
0.1
1.982e+38
0.1
216
T
1188
1201
1201
1201
8.212e+37
0.1
1.098e+38
0.1
1.919e+38
0.1
217
T
1201
1201
1201
1201
2.750e+38
0.2
3.782e+38
0.3
6.532e+38
0.5
218
T
1201
1201
1201
1201
2.750e+38
0.2
4.302e+38
0.3
7.052e+38
0.5
219
T
1201
1201
1201
1201
2.751e+38
0.2
3.262e+38
0.2
6.012e+38
0.4
220
E
1201
1201
1201
1201
9.011e+38
0.6
6.758e+38
0.5
1.577e+39
1.1
221
E
1201
1247
1247
1247
9.011e+38
0.6
6.758e+38
0.5
1.577e+39
1.1
222
T
1248
1248
1248
1248
2.834e+37
0.0
4.549e+37
0.0
7.383e+37
0.1
223
T
1248
1248
1248
1248
2.824e+37
0.0
3.371e+37
0.0
6.195e+37
0.0
224
T
1248
1251
1251
1251
2.834e+37
0.0
3.885e+37
0.0
6.719e+37
0.0
225
A
1251
1261
1261
1261
9.330e+38
0.7
0.000e+0
0.0
9.330e+38
0.7
226
T
1273
1273
1273
1273
9.882e+38
0.7
1.367e+39
1.0
2.355e+39
1.7
227
T
1273
1273
1273
1273
9.882e+38
0.7
1.365e+39
1.0
2.354e+39
1.7
228
T
1273
1275
1275
1275
9.883e+38
0.7
1.344e+39
0.9
2.332e+39
1.6
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.