-    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: 
Chemical composition: 

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 

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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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
A2
52
52
52
52
1.183e+37
0.0
1.626e+37
0.1
2.809e+37
0.1
5
A1
59
59
59
59
3.150e+37
0.1
4.270e+36
0.0
3.577e+37
0.1
6
A1
64
65
64
64
2.436e+38
0.8
1.060e+38
0.3
3.496e+38
1.1
7
A2
68
68
68
68
2.830e+36
0.0
3.891e+36
0.0
6.721e+36
0.0
8
B1/B2
69
69
70
69
1.926e+37
0.1
2.648e+37
0.1
4.575e+37
0.1
9
B1/B2
72
72
72
72
3.629e+37
0.1
4.990e+37
0.2
8.619e+37
0.3
10
B1/B2
79
79
79
79
3.318e+37
0.1
4.562e+37
0.1
7.880e+37
0.2
11
A2
80
80
80
80
2.080e+38
0.7
2.860e+38
0.9
4.940e+38
1.6
12
B1/B2
82
82
82
82
5.537e+36
0.0
7.614e+36
0.0
1.315e+37
0.0
13
A1
83
85
83
83
7.400e+37
0.2
5.230e+37
0.2
1.263e+38
0.4
14
B1/B2
87
87
87
87
6.245e+37
0.2
8.587e+37
0.3
1.483e+38
0.5
15
A2
88
88
88
88
9.191e+37
0.3
1.264e+38
0.4
2.183e+38
0.7
16
A2
95
95
95
95
4.434e+38
1.4
6.096e+38
1.9
1.053e+39
3.3
17
A1
98
99
98
98
2.130e+38
0.7
7.396e+37
0.2
2.869e+38
0.9
18
B1/B2
100
100
101
100
5.010e+37
0.2
6.888e+37
0.2
1.190e+38
0.4
19
B1/B2
104
104
104
104
4.635e+38
1.5
6.373e+38
2.0
1.101e+39
3.5
20
A2
105
105
105
105
3.309e+36
0.0
4.550e+36
0.0
7.859e+36
0.0
21
B1/B2
108
108
108
108
1.221e+37
0.0
1.678e+37
0.1
2.899e+37
0.1
22
A1
109
109
109
109
9.004e+37
0.3
6.278e+37
0.2
1.528e+38
0.5
23
B2
109
109
109
109
2.867e+36
0.0
3.942e+36
0.0
6.809e+36
0.0
24
B1/B2
111
111
111
111
1.029e+38
0.3
1.415e+38
0.4
2.443e+38
0.8
25
A1
116
117
116
116
4.921e+37
0.2
3.689e+37
0.1
8.610e+37
0.3
26
A2
120
120
120
120
1.649e+37
0.1
2.267e+37
0.1
3.916e+37
0.1
27
A1
123
123
123
123
1.067e+38
0.3
7.995e+37
0.3
1.866e+38
0.6
28
A1
124
124
124
124
1.719e+37
0.1
2.363e+37
0.1
4.082e+37
0.1
29
B2
124
124
124
127
1.608e+37
0.1
2.212e+37
0.1
3.820e+37
0.1
30
B1/B2
129
129
130
129
31
A1
130
130
130
130
3.148e+38
1.0
8.672e+37
0.3
4.015e+38
1.3
32
B2
130
130
130
131
4.809e+37
0.2
6.613e+37
0.2
1.142e+38
0.4
33
A1
131
132
131
131
6.754e+38
2.1
4.974e+38
1.6
1.173e+39
3.7
34
B1/B2
132
133
132
133
2.459e+38
0.8
3.382e+38
1.1
5.841e+38
1.9
35
B1/B2
133
134
133
133
2.640e+38
0.8
3.630e+38
1.2
6.270e+38
2.0
36
A2
134
136
134
134
1.651e+38
0.5
2.270e+38
0.7
3.922e+38
1.2
37
B1/B2
141
141
141
142
5.225e+37
0.2
7.184e+37
0.2
1.241e+38
0.4
38
B1/B2
143
143
144
143
6.118e+36
0.0
8.412e+36
0.0
1.453e+37
0.0
39
A2
144
144
144
144
3.044e+37
0.1
4.186e+37
0.1
7.230e+37
0.2
40
B1/B2
147
147
148
147
6.045e+36
0.0
8.312e+36
0.0
1.436e+37
0.0
41
B1/B2
148
148
148
149
3.589e+37
0.1
4.935e+37
0.2
8.525e+37
0.3
42
A1
150
150
150
150
8.268e+38
2.6
1.996e+37
0.1
8.467e+38
2.7
43
A2
153
153
153
153
5.732e+37
0.2
7.881e+37
0.2
1.361e+38
0.4
44
B1/B2
155
155
156
155
8.299e+38
2.6
1.141e+39
3.6
1.971e+39
6.2
45
A1
156
158
156
156
1.348e+38
0.4
9.221e+36
0.0
1.440e+38
0.5
46
A2
160
160
160
160
1.586e+37
0.1
2.181e+37
0.1
3.768e+37
0.1
47
B1/B2
161
161
161
161
7.961e+37
0.3
1.095e+38
0.3
1.891e+38
0.6
48
B1/B2
166
166
166
166
2.924e+37
0.1
4.020e+37
0.1
6.944e+37
0.2
49
B1/B2
167
167
167
167
9.148e+38
2.9
1.258e+39
4.0
2.173e+39
6.9
50
A1
169
169
169
169
3.785e+37
0.1
2.463e+37
0.1
6.248e+37
0.2
51
A2
170
170
170
170
1.500e+38
0.5
2.062e+38
0.7
3.562e+38
1.1
52
B1/B2
171
171
172
171
1.606e+38
0.5
2.209e+38
0.7
3.815e+38
1.2
53
B1/B2
174
174
174
174
1.403e+37
0.0
1.929e+37
0.1
3.332e+37
0.1
54
A1
175
175
175
175
1.533e+38
0.5
2.344e+37
0.1
1.768e+38
0.6
55
B2
175
177
175
175
1.011e+38
0.3
1.390e+38
0.4
2.400e+38
0.8
56
A2
178
178
178
178
6.234e+37
0.2
8.571e+37
0.3
1.481e+38
0.5
57
B1/B2
178
178
179
178
2.663e+38
0.8
3.662e+38
1.2
6.326e+38
2.0
58
B1/B2
179
179
180
179
2.425e+38
0.8
3.335e+38
1.1
5.760e+38
1.8
59
A1
181
183
181
181
5.751e+38
1.8
1.465e+38
0.5
7.216e+38
2.3
60
A2
184
184
184
184
61
A1
186
187
186
186
5.248e+38
1.7
3.782e+37
0.1
5.627e+38
1.8
62
B1/B2
190
190
191
190
3.361e+37
0.1
4.622e+37
0.1
7.983e+37
0.3
63
B1/B2
191
191
191
193
1.407e+38
0.4
1.934e+38
0.6
3.341e+38
1.1
64
A1
193
196
193
193
3.926e+37
0.1
3.934e+36
0.0
4.320e+37
0.1
65
A2
196
200
196
196
3.354e+36
0.0
4.612e+36
0.0
7.966e+36
0.0
66
A2
200
200
200
200
8.607e+37
0.3
1.183e+38
0.4
2.044e+38
0.6
67
B1/B2
200
202
201
200
6.541e+36
0.0
8.994e+36
0.0
1.553e+37
0.0
68
B1/B2
208
208
208
208
1.353e+38
0.4
1.861e+38
0.6
3.214e+38
1.0
69
A1
212
212
212
212
1.639e+38
0.5
1.106e+38
0.4
2.744e+38
0.9
70
A2
213
213
213
213
1.175e+36
0.0
1.615e+36
0.0
2.790e+36
0.0
71
B1/B2
214
214
214
214
1.146e+37
0.0
1.576e+37
0.0
2.723e+37
0.1
72
A2
216
216
216
216
1.650e+38
0.5
2.268e+38
0.7
3.918e+38
1.2
73
B1/B2
219
219
219
219
3.960e+38
1.3
5.445e+38
1.7
9.405e+38
3.0
74
B1/B2
220
220
220
221
3.052e+38
1.0
4.196e+38
1.3
7.248e+38
2.3
75
A1
228
229
228
228
2.862e+38
0.9
1.887e+38
0.6
4.749e+38
1.5
76
B1/B2
231
231
231
231
4.392e+38
1.4
6.040e+38
1.9
1.043e+39
3.3
77
A1
235
235
235
235
1.152e+39
3.7
3.270e+38
1.0
1.479e+39
4.7
78
B1/B2
235
236
236
235
4.197e+38
1.3
5.770e+38
1.8
9.967e+38
3.2
79
B1/B2
238
238
238
239
80
A2
239
239
239
242
2.993e+37
0.1
4.116e+37
0.1
7.109e+37
0.2
81
A1
244
244
244
244
6.146e+38
1.9
4.200e+38
1.3
1.035e+39
3.3
82
A2
245
245
245
245
6.757e+35
0.0
9.292e+35
0.0
1.605e+36
0.0
83
B1/B2
245
245
245
245
5.347e+37
0.2
7.352e+37
0.2
1.270e+38
0.4
84
B1/B2
245
245
254
249
3.411e+38
1.1
4.690e+38
1.5
8.100e+38
2.6
85
A1
254
254
254
254
8.590e+38
2.7
3.431e+37
0.1
8.933e+38
2.8
86
B2
254
254
255
255
4.926e+38
1.6
6.773e+38
2.1
1.170e+39
3.7
87
A1
255
256
256
257
1.269e+39
4.0
4.914e+37
0.2
1.318e+39
4.2
88
A2
257
257
257
257
1.071e+39
3.4
1.472e+39
4.7
2.543e+39
8.1
89
B1/B2
258
258
260
258
5.128e+37
0.2
7.051e+37
0.2
1.218e+38
0.4
90
B1/B2
262
262
262
263
9.142e+37
0.3
1.257e+38
0.4
2.171e+38
0.7
91
A1
265
267
265
265
3.689e+38
1.2
3.460e+37
0.1
4.035e+38
1.3
92
B1/B2
267
272
268
267
1.292e+38
0.4
1.776e+38
0.6
3.068e+38
1.0
93
A2
273
273
273
273
3.081e+38
1.0
4.236e+38
1.3
7.317e+38
2.3
94
B1/B2
274
274
274
274
2.789e+38
0.9
3.835e+38
1.2
6.624e+38
2.1
95
B1/B2
278
278
278
278
6.737e+38
2.1
9.263e+38
2.9
1.600e+39
5.1
96
A1
279
280
279
279
1.357e+39
4.3
4.873e+37
0.2
1.406e+39
4.5
97
A2
280
280
280
280
1.788e+38
0.6
2.459e+38
0.8
4.247e+38
1.3
98
A2
281
281
281
281
2.912e+37
0.1
4.004e+37
0.1
6.916e+37
0.2
99
B1/B2
285
285
285
285
1.427e+38
0.5
1.962e+38
0.6
3.388e+38
1.1
100
B1/B2
287
287
287
287
4.442e+38
1.4
6.108e+38
1.9
1.055e+39
3.3
101
A1
291
291
291
291
6.888e+38
2.2
4.315e+38
1.4
1.120e+39
3.6
102
B1/B2
295
295
295
295
2.492e+37
0.1
3.427e+37
0.1
5.920e+37
0.2
103
A2
297
297
297
297
1.018e+38
0.3
1.400e+38
0.4
2.419e+38
0.8
104
B1/B2
300
300
300
302
1.124e+38
0.4
1.545e+38
0.5
2.669e+38
0.8
105
A2
307
307
307
307
5.517e+38
1.7
7.586e+38
2.4
1.310e+39
4.2
106
A1
309
311
309
309
2.546e+38
0.8
1.823e+38
0.6
4.370e+38
1.4
107
B1/B2
313
313
313
313
3.360e+37
0.1
4.621e+37
0.1
7.981e+37
0.3
108
A1
313
314
314
313
4.360e+37
0.1
1.649e+37
0.1
6.010e+37
0.2
109
B1/B2
314
317
317
317
9.310e+36
0.0
1.280e+37
0.0
2.211e+37
0.1
110
B1/B2
317
319
324
330
3.698e+38
1.2
5.085e+38
1.6
8.784e+38
2.8
111
B1/B2
330
330
333
332
1.083e+39
3.4
1.490e+39
4.7
2.573e+39
8.2
112
A2
334
334
334
334
1.301e+38
0.4
1.789e+38
0.6
3.090e+38
1.0
113
B1/B2
336
336
337
336
7.187e+36
0.0
9.883e+36
0.0
1.707e+37
0.1
114
A2
337
337
337
337
3.850e+37
0.1
5.293e+37
0.2
9.143e+37
0.3
115
B1/B2
337
337
342
342
6.830e+38
2.2
9.391e+38
3.0
1.622e+39
5.1
116
A1
342
343
345
343
2.625e+39
8.3
1.268e+39
4.0
3.893e+39
12.3
117
B1/B2
347
347
347
347
7.935e+38
2.5
1.091e+39
3.5
1.885e+39
6.0
118
A1
352
363
352
352
1.537e+38
0.5
1.047e+38
0.3
2.584e+38
0.8
119
B1/B2
363
364
365
363
3.425e+38
1.1
4.709e+38
1.5
8.134e+38
2.6
120
A2
365
365
365
365
5.972e+38
1.9
8.212e+38
2.6
1.418e+39
4.5
121
A1
370
370
370
370
1.869e+39
5.9
1.123e+39
3.6
2.992e+39
9.5
122
B1/B2
371
371
371
372
6.089e+38
1.9
8.373e+38
2.7
1.446e+39
4.6
123
B1/B2
396
396
396
396
1.373e+38
0.4
1.889e+38
0.6
3.262e+38
1.0
124
A2
400
400
400
400
3.216e+38
1.0
4.422e+38
1.4
7.637e+38
2.4
125
B1/B2
406
406
406
406
2.525e+38
0.8
3.472e+38
1.1
5.998e+38
1.9
126
A2
410
410
410
410
7.507e+37
0.2
1.032e+38
0.3
1.783e+38
0.6
127
B1/B2
452
452
452
457
1.223e+39
3.9
1.682e+39
5.3
2.905e+39
9.2
128
B1/B2
457
457
457
459
1.794e+38
0.6
2.467e+38
0.8
4.261e+38
1.4
129
A1
459
459
459
461
7.408e+38
2.3
4.058e+38
1.3
1.147e+39
3.6
130
A1
461
461
461
462
1.110e+39
3.5
1.814e+38
0.6
1.291e+39
4.1
131
A2
464
464
464
464
1.505e+39
4.8
2.069e+39
6.6
3.574e+39
11.3
132
A1
468
468
468
468
4.857e+39
15.4
1.931e+38
0.6
5.050e+39
16.0
133
B1/B2
473
473
475
473
3.569e+38
1.1
4.908e+38
1.6
8.477e+38
2.7
134
B1/B2
475
475
480
476
3.704e+37
0.1
5.093e+37
0.2
8.797e+37
0.3
135
A2
480
480
488
480
3.943e+38
1.3
5.421e+38
1.7
9.364e+38
3.0
136
A2
489
489
489
489
4.045e+38
1.3
5.561e+38
1.8
9.606e+38
3.0
137
B2
489
489
489
494
9.142e+36
0.0
1.455e+37
0.0
2.369e+37
0.1
138
B1/B2
494
494
494
501
1.850e+38
0.6
2.544e+38
0.8
4.394e+38
1.4
139
A1
501
505
501
505
4.591e+38
1.5
3.335e+37
0.1
4.925e+38
1.6
140
B1/B2
505
507
505
510
3.273e+38
1.0
4.500e+38
1.4
7.773e+38
2.5
141
A2
512
512
512
512
1.130e+38
0.4
1.554e+38
0.5
2.684e+38
0.9
142
A1
513
514
513
513
3.483e+38
1.1
1.088e+36
0.0
3.494e+38
1.1
143
B1/B2
514
518
514
519
9.221e+37
0.3
1.268e+38
0.4
2.190e+38
0.7
144
A1
519
521
519
521
3.141e+40
99.6
1.333e+38
0.4
3.154e+40
100.0
145
B1/B2
521
524
522
521
4.182e+36
0.0
5.751e+36
0.0
9.933e+36
0.0
146
A2
524
526
524
524
5.050e+38
1.6
6.944e+38
2.2
1.199e+39
3.8
147
B1/B2
526
527
527
526
1.824e+38
0.6
2.508e+38
0.8
4.332e+38
1.4
148
B1/B2
527
529
529
529
4.575e+37
0.1
6.290e+37
0.2
1.087e+38
0.3
149
A2
529
531
531
529
150
A1
531
532
532
531
6.345e+39
20.1
5.264e+37
0.2
6.398e+39
20.3
151
B1/B2
532
533
535
532
1.047e+38
0.3
1.439e+38
0.5
2.486e+38
0.8
152
A1
535
549
545
535
8.072e+38
2.6
1.366e+38
0.4
9.437e+38
3.0
153
B1/B2
549
558
556
549
2.579e+38
0.8
3.547e+38
1.1
6.126e+38
1.9
154
B1/B2
558
559
559
558
2.660e+37
0.1
3.658e+37
0.1
6.318e+37
0.2
155
A2
559
561
563
559
9.127e+35
0.0
1.255e+36
0.0
2.168e+36
0.0
156
B1/B2
563
563
563
567
1.440e+37
0.0
1.981e+37
0.1
3.421e+37
0.1
157
A2
607
607
607
607
6.836e+37
0.2
9.400e+37
0.3
1.624e+38
0.5
158
B1/B2
607
607
607
608
5.884e+38
1.9
8.090e+38
2.6
1.397e+39
4.4
159
B1/B2
608
608
609
609
4.208e+37
0.1
5.785e+37
0.2
9.993e+37
0.3
160
A1
609
609
609
610
8.940e+37
0.3
2.869e+37
0.1
1.181e+38
0.4
161
A1
650
650
650
650
2.244e+38
0.7
7.442e+37
0.2
2.988e+38
0.9
162
B1
650
654
652
650
2.515e+38
0.8
3.458e+38
1.1
5.972e+38
1.9
163
A2
654
654
654
654
2.528e+38
0.8
3.476e+38
1.1
6.003e+38
1.9
164
B1/B2
655
655
655
655
3.673e+38
1.2
5.050e+38
1.6
8.723e+38
2.8
165
B1/B2
676
676
676
676
2.248e+38
0.7
3.091e+38
1.0
5.339e+38
1.7
166
A1
680
680
680
680
9.843e+39
31.2
6.418e+37
0.2
9.908e+39
31.4
167
B1/B2
687
687
688
687
3.317e+38
1.1
4.561e+38
1.4
7.878e+38
2.5
168
A2
698
698
698
698
4.171e+37
0.1
5.735e+37
0.2
9.906e+37
0.3
169
A2
699
699
699
699
1.390e+37
0.0
1.911e+37
0.1
3.300e+37
0.1
170
B1/B2
704
704
704
704
1.288e+37
0.0
1.771e+37
0.1
3.059e+37
0.1
171
A1
714
717
714
714
1.101e+39
3.5
7.223e+38
2.3
1.823e+39
5.8
172
B1/B2
717
722
717
720
2.810e+37
0.1
3.864e+37
0.1
6.673e+37
0.2
173
A1
731
731
731
731
7.874e+38
2.5
4.040e+38
1.3
1.191e+39
3.8
174
B1/B2
732
732
732
732
1.621e+38
0.5
2.229e+38
0.7
3.849e+38
1.2
175
B1/B2
751
751
752
751
9.486e+37
0.3
1.304e+38
0.4
2.253e+38
0.7
176
A2
754
754
754
754
4.521e+36
0.0
6.217e+36
0.0
1.074e+37
0.0
177
B1/B2
772
772
772
772
9.308e+35
0.0
1.280e+36
0.0
2.211e+36
0.0
178
A2
774
774
774
774
1.672e+38
0.5
2.299e+38
0.7
3.970e+38
1.3
179
B1/B2
775
775
775
776
1.712e+38
0.5
2.354e+38
0.7
4.067e+38
1.3
180
A1
777
778
777
777
5.109e+38
1.6
3.412e+38
1.1
8.521e+38
2.7
181
A1
784
784
784
784
2.957e+37
0.1
2.047e+37
0.1
5.004e+37
0.2
182
A2
785
785
785
785
4.606e+36
0.0
6.333e+36
0.0
1.094e+37
0.0
183
B2
785
785
785
785
2.252e+37
0.1
3.097e+37
0.1
5.350e+37
0.2
184
B1/B2
788
788
789
788
5.455e+37
0.2
7.500e+37
0.2
1.295e+38
0.4
185
A1
812
812
812
812
1.013e+37
0.0
5.635e+36
0.0
1.576e+37
0.0
186
B1/B2
816
816
817
816
3.034e+37
0.1
4.171e+37
0.1
7.205e+37
0.2
187
B1/B2
822
822
822
823
7.210e+37
0.2
9.914e+37
0.3
1.712e+38
0.5
188
A2
824
824
824
824
5.814e+37
0.2
7.994e+37
0.3
1.381e+38
0.4
189
B1/B2
825
825
825
827
2.257e+36
0.0
3.103e+36
0.0
5.360e+36
0.0
190
A2
827
827
827
828
2.880e+37
0.1
3.961e+37
0.1
6.841e+37
0.2
191
B1/B2
830
830
831
830
8.176e+37
0.3
1.124e+38
0.4
1.942e+38
0.6
192
A1
831
835
832
831
2.245e+38
0.7
1.642e+38
0.5
3.888e+38
1.2
193
A2
915
915
915
915
3.359e+38
1.1
4.618e+38
1.5
7.977e+38
2.5
194
B1/B2
915
915
918
915
2.105e+38
0.7
2.895e+38
0.9
5.000e+38
1.6
195
B1/B2
924
924
924
930
4.591e+38
1.5
6.313e+38
2.0
1.090e+39
3.5
196
A1
930
930
930
934
6.475e+39
20.5
4.667e+39
14.8
1.114e+40
35.3
197
A1
934
939
934
934
9.279e+39
29.4
6.959e+39
22.1
1.624e+40
51.5
198
B1/B2
939
949
939
940
3.725e+38
1.2
5.122e+38
1.6
8.847e+38
2.8
199
A2
950
950
950
950
1.255e+38
0.4
1.726e+38
0.5
2.981e+38
0.9
200
B1/B2
952
952
953
952
5.968e+37
0.2
8.206e+37
0.3
1.417e+38
0.4
201
A2
953
953
954
953
1.179e+39
3.7
1.621e+39
5.1
2.801e+39
8.9
202
A1
961
962
961
961
5.316e+38
1.7
3.939e+38
1.2
9.255e+38
2.9
203
B1/B2
962
965
965
962
8.195e+38
2.6
1.127e+39
3.6
1.946e+39
6.2
204
B1/B2
965
965
967
967
1.939e+37
0.1
2.667e+37
0.1
4.606e+37
0.1
205
A1
967
975
973
970
8.503e+38
2.7
5.992e+38
1.9
1.450e+39
4.6
206
B1/B2
975
977
975
977
1.387e+38
0.4
1.908e+38
0.6
3.295e+38
1.0
207
A1
977
978
977
978
1.388e+39
4.4
8.919e+38
2.8
2.280e+39
7.2
208
A2
978
978
978
978
7.647e+37
0.2
1.051e+38
0.3
1.816e+38
0.6
209
B1/B2
978
988
989
979
9.105e+35
0.0
1.252e+36
0.0
2.162e+36
0.0
210
A1
989
989
989
989
2.367e+38
0.8
7.440e+37
0.2
3.111e+38
1.0
211
A2
989
989
989
989
9.099e+38
2.9
1.251e+39
4.0
2.161e+39
6.9
212
B1/B2
989
990
989
990
2.391e+38
0.8
3.288e+38
1.0
5.678e+38
1.8
213
B1/B2
990
1019
1019
1018
1.126e+37
0.0
1.548e+37
0.0
2.674e+37
0.1
214
B1/B2
1019
1024
1021
1025
215
B1/B2
1025
1025
1027
1027
5.790e+37
0.2
7.961e+37
0.3
1.375e+38
0.4
216
A2
1027
1027
1041
1041
1.134e+38
0.4
1.559e+38
0.5
2.692e+38
0.9
217
A1
1041
1041
1045
1045
4.413e+39
14.0
1.033e+39
3.3
5.446e+39
17.3
218
A1
1045
1048
1048
1047
3.160e+39
10.0
2.370e+39
7.5
5.530e+39
17.5
219
B1/B2
1048
1051
1051
1051
2.000e+38
0.6
2.749e+38
0.9
4.749e+38
1.5
220
A2
1051
1054
1051
1054
2.146e+38
0.7
2.951e+38
0.9
5.098e+38
1.6
221
A2
1054
1055
1054
1055
3.467e+35
0.0
4.767e+35
0.0
8.235e+35
0.0
222
B1/B2
1055
1060
1061
1061
1.633e+38
0.5
2.245e+38
0.7
3.878e+38
1.2
223
A1
1061
1062
1062
1061
2.494e+39
7.9
8.336e+38
2.6
3.328e+39
10.6
224
B1/B2
1062
1065
1065
1062
8.167e+36
0.0
1.123e+37
0.0
1.940e+37
0.1
225
B1/B2
1065
1069
1067
1069
7.679e+37
0.2
1.056e+38
0.3
1.824e+38
0.6
226
B1/B2
1069
1076
1095
1097
6.013e+37
0.2
8.268e+37
0.3
1.428e+38
0.5
227
A2
1100
1100
1100
1100
1.968e+38
0.6
2.706e+38
0.9
4.674e+38
1.5
228
B1/B2
1108
1108
1108
1111
2.011e+36
0.0
2.766e+36
0.0
4.777e+36
0.0
229
B1/B2
1616
1616
1616
1618
2.386e+37
0.1
3.281e+37
0.1
5.667e+37
0.2
230
A2
1619
1619
1619
1619
3.151e+37
0.1
4.332e+37
0.1
7.483e+37
0.2
231
A1
1621
1624
1621
1621
1.352e+36
0.0
4.187e+35
0.0
1.771e+36
0.0
232
B1/B2
1624
1624
1624
1624
5.229e+37
0.2
7.190e+37
0.2
1.242e+38
0.4
233
A1
1625
1628
1625
1625
1.982e+38
0.6
4.750e+37
0.2
2.457e+38
0.8
234
B1/B2
1628
1628
1630
1628
3.001e+37
0.1
4.126e+37
0.1
7.128e+37
0.2
235
A2
1631
1631
1631
1631
1.465e+36
0.0
2.015e+36
0.0
3.480e+36
0.0
236
B1/B2
1631
1631
1631
1631
9.452e+36
0.0
1.300e+37
0.0
2.245e+37
0.1
237
A1
3225
3228
3225
3225
2.287e+39
7.3
2.000e+38
0.6
2.487e+39
7.9
238
B1/B2
3228
3229
3230
3228
4.014e+39
12.7
5.520e+39
17.5
9.534e+39
30.2
239
B1/B2
3230
3230
3230
3230
7.808e+39
24.8
1.074e+40
34.0
1.854e+40
58.8
240
A2
3230
3230
3231
3230
2.690e+38
0.9
3.699e+38
1.2
6.389e+38
2.0
241
B1/B2
3233
3233
3234
3233
1.221e+39
3.9
1.679e+39
5.3
2.900e+39
9.2
242
A1
3234
3234
3236
3234
2.823e+40
89.5
2.405e+39
7.6
3.063e+40
97.1
243
A2
3236
3236
3237
3236
8.628e+39
27.4
1.186e+40
37.6
2.049e+40
65.0
244
B1/B2
3237
3237
3240
3251
1.374e+38
0.4
1.889e+38
0.6
3.263e+38
1.0
245
A1
3278
3281
3278
3278
2.311e+40
73.3
2.828e+39
9.0
2.594e+40
82.2
246
B1/B2
3281
3281
3283
3281
3.314e+39
10.5
4.557e+39
14.4
7.871e+39
25.0
247
B1/B2
3283
3283
3291
3284
2.563e+38
0.8
3.524e+38
1.1
6.087e+38
1.9
248
A2
3291
3291
3293
3291
3.302e+39
10.5
4.540e+39
14.4
7.841e+39
24.9
249
A1
3309
3311
3309
3309
2.672e+40
84.7
1.804e+39
5.7
2.853e+40
90.5
250
B1/B2
3311
3311
3311
3311
2.548e+39
8.1
3.504e+39
11.1
6.052e+39
19.2
251
B1/B2
3311
3311
3315
3316
7.330e+38
2.3
1.008e+39
3.2
1.741e+39
5.5
252
A2
3316
3316
3316
3322
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.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.