-    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: 
Chemical composition: 

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 
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
A
56
56
56
56
6.939e+38
1.2
4.710e+38
0.8
1.165e+39
1.9
5
B2
61
61
61
61
1.501e+38
0.3
2.064e+38
0.3
3.565e+38
0.6
6
B3
62
62
62
62
9.445e+37
0.2
1.299e+38
0.2
2.243e+38
0.4
7
B2
68
68
68
68
2.001e+37
0.0
2.752e+37
0.0
4.753e+37
0.1
8
A
70
70
70
70
4.152e+38
0.7
2.816e+38
0.5
6.969e+38
1.2
9
B3
76
76
76
76
8.772e+37
0.1
1.206e+38
0.2
2.083e+38
0.3
10
A
79
79
79
79
3.235e+38
0.5
2.277e+38
0.4
5.513e+38
0.9
11
A
81
81
81
81
1.027e+38
0.2
6.841e+37
0.1
1.711e+38
0.3
12
B1
81
81
81
81
1.176e+38
0.2
1.377e+38
0.2
2.552e+38
0.4
13
A
82
82
82
82
1.338e+39
2.2
4.254e+37
0.1
1.380e+39
2.3
14
B2
86
86
86
86
1.022e+38
0.2
1.405e+38
0.2
2.426e+38
0.4
15
B1
87
87
87
87
1.863e+38
0.3
2.561e+38
0.4
4.424e+38
0.7
16
B3
93
93
93
93
8.083e+36
0.0
1.111e+37
0.0
1.920e+37
0.0
17
B3
94
94
94
94
1.365e+38
0.2
1.877e+38
0.3
3.242e+38
0.5
18
B1
95
95
95
96
19
A
96
96
96
96
6.802e+37
0.1
2.572e+37
0.0
9.374e+37
0.2
20
B2
98
98
98
98
2.168e+37
0.0
2.981e+37
0.0
5.149e+37
0.1
21
B3
100
101
100
100
2.216e+38
0.4
3.047e+38
0.5
5.263e+38
0.9
22
B1
102
102
102
103
2.255e+38
0.4
3.101e+38
0.5
5.356e+38
0.9
23
B1
107
107
107
107
2.398e+37
0.0
3.297e+37
0.1
5.695e+37
0.1
24
B2
107
107
108
107
5.688e+38
1.0
7.821e+38
1.3
1.351e+39
2.3
25
B1
108
108
108
108
7.354e+36
0.0
1.011e+37
0.0
1.747e+37
0.0
26
B3
108
108
109
109
1.130e+37
0.0
1.554e+37
0.0
2.684e+37
0.0
27
A
109
109
109
109
1.873e+38
0.3
6.543e+37
0.1
2.528e+38
0.4
28
B2
111
111
112
111
1.867e+37
0.0
2.567e+37
0.0
4.434e+37
0.1
29
A
117
117
117
117
3.155e+38
0.5
7.943e+36
0.0
3.234e+38
0.5
30
B3
119
120
119
119
7.979e+37
0.1
1.097e+38
0.2
1.895e+38
0.3
31
B2
120
120
122
120
2.285e+36
0.0
3.142e+36
0.0
5.427e+36
0.0
32
B3
122
122
122
122
2.632e+37
0.0
3.619e+37
0.1
6.251e+37
0.1
33
A
124
124
124
124
1.129e+39
1.9
5.448e+38
0.9
1.674e+39
2.8
34
B3
124
125
124
124
2.387e+38
0.4
3.282e+38
0.5
5.669e+38
0.9
35
B1
126
126
126
126
1.987e+38
0.3
2.733e+38
0.5
4.720e+38
0.8
36
Ac mode number 36 with char 1538.0
128
128
128
128
3.036e+38
0.5
1.599e+38
0.3
4.635e+38
0.8
37
Ac mode number 37 with char 1538.0
128
128
128
128
38
Ac mode number 38 with char 1538.0
128
128
130
133
3.012e+38
0.5
1.586e+38
0.3
4.598e+38
0.8
39
B1
133
133
133
133
1.705e+38
0.3
2.344e+38
0.4
4.049e+38
0.7
40
B2
133
133
134
134
3.202e+38
0.5
4.402e+38
0.7
7.604e+38
1.3
41
A
134
134
134
134
7.218e+38
1.2
7.282e+37
0.1
7.947e+38
1.3
42
B3
137
137
137
137
4.619e+37
0.1
6.352e+37
0.1
1.097e+38
0.2
43
B2
139
139
139
139
2.205e+37
0.0
3.032e+37
0.1
5.238e+37
0.1
44
B1
144
144
144
147
3.784e+38
0.6
5.202e+38
0.9
8.986e+38
1.5
45
A
150
150
150
150
6.931e+37
0.1
5.570e+36
0.0
7.488e+37
0.1
46
B3
151
153
151
151
6.511e+37
0.1
8.953e+37
0.1
1.546e+38
0.3
47
A
153
153
153
153
1.298e+38
0.2
9.594e+37
0.2
2.257e+38
0.4
48
B1
154
154
154
154
5.060e+37
0.1
6.958e+37
0.1
1.202e+38
0.2
49
B3
155
161
155
155
8.578e+37
0.1
1.180e+38
0.2
2.037e+38
0.3
50
B2
161
163
164
161
9.242e+36
0.0
1.271e+37
0.0
2.195e+37
0.0
51
B1
164
164
165
165
2.507e+36
0.0
3.448e+36
0.0
5.955e+36
0.0
52
B2
166
166
170
166
2.433e+38
0.4
3.346e+38
0.6
5.779e+38
1.0
53
B2
173
173
174
173
1.292e+37
0.0
1.776e+37
0.0
3.068e+37
0.1
54
B1
174
174
174
175
1.428e+38
0.2
1.963e+38
0.3
3.391e+38
0.6
55
A
179
179
179
179
4.988e+38
0.8
3.741e+38
0.6
8.729e+38
1.5
56
B3
182
184
182
182
3.728e+38
0.6
5.126e+38
0.9
8.853e+38
1.5
57
A
186
186
186
186
1.305e+38
0.2
6.846e+37
0.1
1.989e+38
0.3
58
B3
188
189
188
188
2.486e+38
0.4
3.419e+38
0.6
5.905e+38
1.0
59
B2
189
192
192
189
2.118e+38
0.4
2.912e+38
0.5
5.030e+38
0.8
60
B1
192
193
192
193
1.710e+38
0.3
2.352e+38
0.4
4.062e+38
0.7
61
A
195
195
195
195
1.480e+38
0.2
3.639e+37
0.1
1.844e+38
0.3
62
B1
200
200
200
202
6.613e+36
0.0
9.093e+36
0.0
1.571e+37
0.0
63
B2
202
202
204
203
2.223e+36
0.0
3.056e+36
0.0
5.279e+36
0.0
64
B2
205
205
208
205
2.099e+37
0.0
2.886e+37
0.0
4.984e+37
0.1
65
B1
208
208
209
210
2.563e+38
0.4
3.524e+38
0.6
6.087e+38
1.0
66
B3
210
211
210
211
1.691e+38
0.3
2.325e+38
0.4
4.017e+38
0.7
67
A
211
211
211
214
2.201e+38
0.4
5.731e+36
0.0
2.258e+38
0.4
68
B1
214
214
214
215
5.893e+37
0.1
8.103e+37
0.1
1.400e+38
0.2
69
A
215
215
215
217
2.037e+38
0.3
1.511e+38
0.3
3.548e+38
0.6
70
B3
218
219
218
218
9.891e+37
0.2
1.360e+38
0.2
2.349e+38
0.4
71
B2
219
220
222
219
2.800e+37
0.0
3.850e+37
0.1
6.649e+37
0.1
72
B3
222
222
228
222
73
B2
231
231
232
231
2.951e+38
0.5
4.058e+38
0.7
7.010e+38
1.2
74
B1
232
232
235
235
4.633e+38
0.8
6.370e+38
1.1
1.100e+39
1.8
75
A
235
235
237
237
9.020e+37
0.2
4.825e+35
0.0
9.069e+37
0.2
76
B3
237
238
240
239
7.584e+38
1.3
1.043e+39
1.7
1.801e+39
3.0
77
B1
241
241
241
242
1.683e+37
0.0
2.314e+37
0.0
3.997e+37
0.1
78
B2
242
242
243
244
1.275e+38
0.2
1.753e+38
0.3
3.028e+38
0.5
79
A
245
245
245
245
6.845e+38
1.1
3.926e+38
0.7
1.077e+39
1.8
80
B2
246
246
246
246
4.397e+38
0.7
6.046e+38
1.0
1.044e+39
1.7
81
B3
247
248
247
247
1.349e+38
0.2
1.855e+38
0.3
3.204e+38
0.5
82
B1
249
249
249
254
1.053e+37
0.0
1.448e+37
0.0
2.501e+37
0.0
83
A
258
258
258
258
5.633e+38
0.9
2.752e+36
0.0
5.660e+38
0.9
84
B3
261
261
261
261
1.035e+38
0.2
1.424e+38
0.2
2.459e+38
0.4
85
B1
263
263
263
264
1.134e+38
0.2
1.559e+38
0.3
2.694e+38
0.5
86
A
266
266
266
266
8.439e+38
1.4
9.486e+36
0.0
8.534e+38
1.4
87
B3
267
271
267
267
5.858e+37
0.1
8.055e+37
0.1
1.391e+38
0.2
88
A
271
271
271
271
1.493e+39
2.5
2.371e+37
0.0
1.517e+39
2.5
89
B2
276
276
277
276
4.232e+38
0.7
5.819e+38
1.0
1.005e+39
1.7
90
B3
279
280
279
279
7.132e+37
0.1
9.806e+37
0.2
1.694e+38
0.3
91
A
280
281
280
280
2.095e+38
0.4
1.232e+38
0.2
3.327e+38
0.6
92
B1
281
281
281
281
7.621e+37
0.1
1.048e+38
0.2
1.810e+38
0.3
93
B3
284
285
284
284
94
B2
285
290
287
285
5.220e+37
0.1
7.177e+37
0.1
1.240e+38
0.2
95
B1
290
294
290
291
96
B2
297
297
297
297
2.306e+38
0.4
3.170e+38
0.5
5.476e+38
0.9
97
B3
308
309
308
308
1.188e+38
0.2
1.634e+38
0.3
2.822e+38
0.5
98
B2
312
312
312
312
3.070e+37
0.1
4.221e+37
0.1
7.291e+37
0.1
99
B1
318
318
318
319
5.883e+37
0.1
8.089e+37
0.1
1.397e+38
0.2
100
A
323
323
323
323
1.637e+38
0.3
8.233e+37
0.1
2.460e+38
0.4
101
A
332
332
332
332
9.608e+37
0.2
1.262e+37
0.0
1.087e+38
0.2
102
B3
334
334
334
334
1.483e+37
0.0
2.040e+37
0.0
3.523e+37
0.1
103
B1
340
340
340
340
7.952e+36
0.0
1.093e+37
0.0
1.889e+37
0.0
104
B2
345
345
345
345
2.684e+38
0.4
3.690e+38
0.6
6.374e+38
1.1
105
A
367
367
367
367
3.477e+38
0.6
2.416e+38
0.4
5.893e+38
1.0
106
B1
369
369
369
369
1.008e+36
0.0
1.386e+36
0.0
2.394e+36
0.0
107
B2
369
369
373
369
1.287e+36
0.0
1.769e+36
0.0
3.056e+36
0.0
108
B3
373
373
373
373
1.281e+37
0.0
1.762e+37
0.0
3.043e+37
0.1
109
B3
378
380
378
378
8.591e+37
0.1
1.181e+38
0.2
2.040e+38
0.3
110
B2
382
382
382
382
1.008e+37
0.0
1.385e+37
0.0
2.393e+37
0.0
111
A
385
385
385
385
1.328e+39
2.2
5.618e+37
0.1
1.384e+39
2.3
112
B1
390
390
390
391
113
B2
417
417
417
417
114
B1
417
417
417
419
2.148e+39
3.6
2.953e+39
4.9
5.101e+39
8.5
115
A
420
420
420
420
6.112e+38
1.0
4.342e+38
0.7
1.045e+39
1.7
116
B3
421
421
421
421
1.016e+39
1.7
1.398e+39
2.3
2.414e+39
4.0
117
B1
442
442
442
443
8.194e+37
0.1
1.127e+38
0.2
1.946e+38
0.3
118
B2
446
446
446
446
2.965e+39
5.0
4.077e+39
6.8
7.042e+39
11.8
119
A
454
454
454
454
8.200e+38
1.4
5.819e+38
1.0
1.402e+39
2.3
120
B3
455
455
455
455
1.025e+38
0.2
1.410e+38
0.2
2.435e+38
0.4
121
A
462
462
462
462
1.240e+38
0.2
5.567e+37
0.1
1.796e+38
0.3
122
B3
463
465
463
463
3.524e+37
0.1
4.845e+37
0.1
8.369e+37
0.1
123
B2
465
466
466
465
6.556e+38
1.1
9.014e+38
1.5
1.557e+39
2.6
124
B1
468
468
468
468
1.986e+38
0.3
2.730e+38
0.5
4.716e+38
0.8
125
B2
483
483
483
483
1.117e+38
0.2
1.536e+38
0.3
2.654e+38
0.4
126
B1
485
485
485
486
9.173e+36
0.0
1.261e+37
0.0
2.178e+37
0.0
127
B1
486
486
486
486
1.305e+38
0.2
1.794e+38
0.3
3.099e+38
0.5
128
B1
486
487
486
489
3.823e+37
0.1
6.059e+36
0.0
4.429e+37
0.1
129
B2
554
554
554
554
2.892e+37
0.0
3.976e+37
0.1
6.867e+37
0.1
130
A
555
555
555
555
3.645e+38
0.6
2.117e+37
0.0
3.857e+38
0.6
131
B1
560
560
560
560
1.088e+38
0.2
1.496e+38
0.3
2.583e+38
0.4
132
B1
560
560
560
560
7.392e+38
1.2
5.294e+38
0.9
1.269e+39
2.1
133
B1
562
562
562
565
3.416e+38
0.6
4.696e+38
0.8
8.112e+38
1.4
134
B3
568
569
568
568
1.637e+38
0.3
2.251e+38
0.4
3.888e+38
0.7
135
B1
569
569
569
569
1.730e+37
0.0
1.839e+37
0.0
3.569e+37
0.1
136
B2
569
569
571
573
1.124e+38
0.2
1.600e+38
0.3
2.724e+38
0.5
137
B2
584
584
585
584
3.111e+38
0.5
4.278e+38
0.7
7.389e+38
1.2
138
B3
588
588
588
588
5.966e+38
1.0
8.204e+38
1.4
1.417e+39
2.4
139
A
589
589
589
589
2.174e+39
3.6
1.630e+39
2.7
3.805e+39
6.4
140
B3
590
591
590
590
3.173e+38
0.5
4.363e+38
0.7
7.536e+38
1.3
141
B1
591
593
591
592
4.128e+36
0.0
5.676e+36
0.0
9.803e+36
0.0
142
B1
593
594
593
593
4.408e+38
0.7
6.061e+38
1.0
1.047e+39
1.8
143
A
594
594
594
594
1.371e+39
2.3
9.927e+38
1.7
2.364e+39
4.0
144
B2
595
595
595
595
1.641e+38
0.3
2.256e+38
0.4
3.897e+38
0.7
145
B2
605
605
607
605
1.148e+38
0.2
1.579e+38
0.3
2.727e+38
0.5
146
B3
607
607
610
607
4.659e+38
0.8
6.406e+38
1.1
1.107e+39
1.9
147
A
610
610
610
610
5.917e+38
1.0
7.824e+38
1.3
1.374e+39
2.3
148
B1
610
610
611
613
3.401e+38
0.6
9.405e+37
0.2
4.342e+38
0.7
149
B2
620
620
620
620
1.084e+38
0.2
1.490e+38
0.2
2.574e+38
0.4
150
A
620
620
621
620
1.605e+38
0.3
4.811e+37
0.1
2.086e+38
0.3
151
B3
623
624
623
623
1.574e+38
0.3
2.164e+38
0.4
3.737e+38
0.6
152
B1
624
624
624
624
1.901e+38
0.3
2.614e+38
0.4
4.515e+38
0.8
153
A
638
638
638
638
1.502e+38
0.3
7.297e+37
0.1
2.231e+38
0.4
154
B3
639
640
639
639
2.711e+37
0.0
3.727e+37
0.1
6.438e+37
0.1
155
B2
640
642
643
640
3.463e+36
0.0
4.762e+36
0.0
8.225e+36
0.0
156
B1
643
643
643
644
5.138e+37
0.1
7.064e+37
0.1
1.220e+38
0.2
157
B3
667
668
667
667
2.629e+37
0.0
3.616e+37
0.1
6.245e+37
0.1
158
A
668
668
668
668
1.942e+38
0.3
2.785e+37
0.0
2.221e+38
0.4
159
B1
668
669
668
672
1.171e+38
0.2
1.611e+38
0.3
2.782e+38
0.5
160
B2
674
674
675
674
7.035e+37
0.1
9.673e+37
0.2
1.671e+38
0.3
161
B2
680
680
682
680
1.300e+38
0.2
1.788e+38
0.3
3.088e+38
0.5
162
B1
682
682
683
684
5.313e+37
0.1
7.305e+37
0.1
1.262e+38
0.2
163
A
684
684
684
686
2.787e+38
0.5
4.054e+37
0.1
3.193e+38
0.5
164
B3
690
691
690
690
1.172e+38
0.2
1.612e+38
0.3
2.784e+38
0.5
165
A
697
697
697
697
2.702e+38
0.5
2.006e+38
0.3
4.708e+38
0.8
166
B1
697
697
697
697
1.126e+37
0.0
1.548e+37
0.0
2.674e+37
0.0
167
B3
702
703
702
702
3.962e+37
0.1
5.448e+37
0.1
9.410e+37
0.2
168
B1
703
709
703
703
169
B3
709
713
709
709
6.252e+37
0.1
8.596e+37
0.1
1.485e+38
0.2
170
A
713
714
713
713
1.231e+38
0.2
8.762e+37
0.1
2.107e+38
0.4
171
B2
714
715
714
714
3.934e+37
0.1
5.409e+37
0.1
9.344e+37
0.2
172
B2
715
717
717
715
7.354e+36
0.0
1.011e+37
0.0
1.747e+37
0.0
173
A
725
725
725
725
3.489e+38
0.6
1.203e+38
0.2
4.693e+38
0.8
174
B2
729
729
729
729
8.436e+37
0.1
1.160e+38
0.2
2.004e+38
0.3
175
B3
734
734
734
734
1.723e+38
0.3
2.370e+38
0.4
4.093e+38
0.7
176
B1
734
735
734
738
1.692e+38
0.3
2.327e+38
0.4
4.020e+38
0.7
177
B1
739
739
739
744
178
A
744
744
744
747
5.413e+36
0.0
7.477e+35
0.0
6.161e+36
0.0
179
B2
751
751
753
751
8.826e+36
0.0
1.214e+37
0.0
2.096e+37
0.0
180
B3
753
755
759
753
1.694e+38
0.3
2.329e+38
0.4
4.023e+38
0.7
181
A
759
759
762
759
3.257e+38
0.5
2.027e+38
0.3
5.283e+38
0.9
182
B2
768
768
769
768
6.160e+37
0.1
8.470e+37
0.1
1.463e+38
0.2
183
B1
769
769
770
774
4.160e+36
0.0
5.720e+36
0.0
9.881e+36
0.0
184
B3
774
776
774
776
3.559e+35
0.0
4.893e+35
0.0
8.452e+35
0.0
185
B1
778
778
778
778
2.576e+38
0.4
3.541e+38
0.6
6.117e+38
1.0
186
B3
781
782
781
781
7.443e+35
0.0
1.023e+36
0.0
1.768e+36
0.0
187
A
782
789
782
782
4.179e+38
0.7
1.252e+38
0.2
5.431e+38
0.9
188
B2
789
790
791
789
2.167e+37
0.0
2.979e+37
0.0
5.146e+37
0.1
189
A
807
807
807
807
3.711e+38
0.6
5.292e+37
0.1
4.241e+38
0.7
190
B1
814
814
814
815
3.467e+37
0.1
4.767e+37
0.1
8.235e+37
0.1
191
B3
815
815
815
815
2.062e+36
0.0
2.835e+36
0.0
4.897e+36
0.0
192
B2
816
816
816
816
193
B3
829
834
829
829
1.721e+36
0.0
2.367e+36
0.0
4.088e+36
0.0
194
B1
835
835
835
835
1.338e+38
0.2
1.839e+38
0.3
3.177e+38
0.5
195
B2
835
835
836
839
1.310e+37
0.0
1.802e+37
0.0
3.112e+37
0.1
196
A
839
839
839
839
1.951e+37
0.0
1.066e+37
0.0
3.017e+37
0.1
197
B2
853
853
854
853
1.584e+38
0.3
2.178e+38
0.4
3.762e+38
0.6
198
B1
855
855
855
855
2.461e+37
0.0
3.384e+37
0.1
5.846e+37
0.1
199
A
861
861
861
861
1.807e+38
0.3
5.447e+36
0.0
1.861e+38
0.3
200
B3
862
862
862
862
201
B3
865
865
865
865
9.866e+37
0.2
1.357e+38
0.2
2.343e+38
0.4
202
A
865
865
865
865
1.816e+39
3.0
3.156e+37
0.1
1.848e+39
3.1
203
B2
867
867
872
867
2.941e+36
0.0
4.044e+36
0.0
6.985e+36
0.0
204
B3
873
873
873
873
1.036e+37
0.0
1.424e+37
0.0
2.460e+37
0.0
205
A
875
875
875
875
2.807e+39
4.7
2.560e+37
0.0
2.833e+39
4.7
206
B1
879
879
879
880
1.279e+38
0.2
1.758e+38
0.3
3.037e+38
0.5
207
B2
883
883
887
883
2.862e+36
0.0
3.935e+36
0.0
6.798e+36
0.0
208
B1
888
888
888
895
1.807e+38
0.3
2.484e+38
0.4
4.291e+38
0.7
209
B2
902
902
906
902
1.194e+36
0.0
1.642e+36
0.0
2.836e+36
0.0
210
A
907
907
907
907
1.951e+39
3.3
3.012e+38
0.5
2.252e+39
3.8
211
B1
916
916
916
917
1.666e+38
0.3
2.290e+38
0.4
3.956e+38
0.7
212
B3
917
917
917
918
2.526e+38
0.4
3.473e+38
0.6
6.000e+38
1.0
213
A
925
925
925
925
2.083e+39
3.5
2.266e+36
0.0
2.085e+39
3.5
214
B1
929
929
929
930
2.392e+37
0.0
3.289e+37
0.1
5.681e+37
0.1
215
B2
944
944
944
944
7.668e+37
0.1
1.054e+38
0.2
1.821e+38
0.3
216
B3
944
950
952
944
6.346e+36
0.0
8.725e+36
0.0
1.507e+37
0.0
217
A
952
952
953
952
5.302e+40
88.7
4.490e+37
0.1
5.306e+40
88.7
218
B3
953
953
953
953
1.286e+38
0.2
1.768e+38
0.3
3.053e+38
0.5
219
B2
954
954
957
954
1.867e+38
0.3
2.567e+38
0.4
4.433e+38
0.7
220
B1
960
960
960
961
1.272e+37
0.0
1.749e+37
0.0
3.021e+37
0.1
221
B1
995
995
995
998
1.712e+38
0.3
2.355e+38
0.4
4.067e+38
0.7
222
B3
1001
1001
1001
1001
1.157e+39
1.9
1.591e+39
2.7
2.749e+39
4.6
223
B2
1004
1004
1005
1004
9.170e+36
0.0
1.261e+37
0.0
2.178e+37
0.0
224
A
1005
1005
1006
1005
6.689e+39
11.2
8.618e+37
0.1
6.775e+39
11.3
225
B2
1009
1009
1011
1009
1.124e+37
0.0
1.545e+37
0.0
2.669e+37
0.0
226
B3
1011
1011
1011
1011
1.744e+38
0.3
2.399e+38
0.4
4.143e+38
0.7
227
B1
1015
1015
1015
1015
3.007e+37
0.1
4.134e+37
0.1
7.141e+37
0.1
228
A
1016
1016
1016
1016
1.708e+38
0.3
1.347e+37
0.0
1.843e+38
0.3
229
B3
1040
1045
1040
1040
1.749e+38
0.3
2.405e+38
0.4
4.154e+38
0.7
230
A
1045
1051
1045
1045
2.636e+39
4.4
7.617e+38
1.3
3.398e+39
5.7
231
B2
1054
1054
1063
1054
4.984e+37
0.1
6.853e+37
0.1
1.184e+38
0.2
232
B1
1063
1063
1068
1080
1.738e+38
0.3
2.390e+38
0.4
4.128e+38
0.7
233
A
1086
1086
1086
1086
1.832e+39
3.1
1.027e+39
1.7
2.859e+39
4.8
234
B3
1091
1100
1091
1091
5.966e+38
1.0
8.204e+38
1.4
1.417e+39
2.4
235
B1
1100
1110
1100
1107
4.559e+38
0.8
6.269e+38
1.0
1.083e+39
1.8
236
B2
1110
1111
1121
1110
3.186e+38
0.5
4.381e+38
0.7
7.567e+38
1.3
237
A
1123
1123
1123
1123
1.396e+39
2.3
6.684e+38
1.1
2.065e+39
3.5
238
B1
1139
1139
1139
1140
1.925e+39
3.2
2.647e+39
4.4
4.572e+39
7.6
239
B3
1140
1142
1140
1142
1.914e+38
0.3
2.632e+38
0.4
4.546e+38
0.8
240
B2
1142
1161
1158
1155
3.148e+37
0.1
4.328e+37
0.1
7.476e+37
0.1
241
A
1560
1560
1560
1560
2.632e+38
0.4
2.135e+37
0.0
2.845e+38
0.5
242
B2
1561
1561
1563
1561
8.419e+36
0.0
1.158e+37
0.0
2.000e+37
0.0
243
B1
1563
1563
1564
1563
9.145e+36
0.0
1.257e+37
0.0
2.172e+37
0.0
244
B3
1564
1565
1564
1564
3.310e+37
0.1
4.552e+37
0.1
7.862e+37
0.1
245
B1
1585
1585
1585
1585
5.758e+37
0.1
8.439e+37
0.1
1.420e+38
0.2
246
B2
1585
1585
1585
1585
2.211e+37
0.0
2.517e+37
0.0
4.728e+37
0.1
247
A
1592
1592
1592
1592
5.297e+37
0.1
3.969e+37
0.1
9.265e+37
0.2
248
B3
1593
1594
1593
1593
3.059e+37
0.1
4.206e+37
0.1
7.264e+37
0.1
249
B1
1601
1601
1601
1602
250
B3
1602
1602
1602
1602
6.365e+36
0.0
8.753e+36
0.0
1.512e+37
0.0
251
A
1603
1603
1603
1603
4.100e+37
0.1
2.740e+37
0.0
6.840e+37
0.1
252
B2
1603
1603
1603
1603
7.114e+35
0.0
9.782e+35
0.0
1.690e+36
0.0
253
B1
1604
1604
1604
1604
5.425e+36
0.0
7.459e+36
0.0
1.288e+37
0.0
254
A
1604
1604
1604
1608
9.484e+37
0.2
6.315e+37
0.1
1.580e+38
0.3
255
B1
1612
1612
1612
1613
2.015e+38
0.3
2.771e+38
0.5
4.786e+38
0.8
256
B3
1613
1613
1613
1613
9.259e+36
0.0
1.273e+37
0.0
2.199e+37
0.0
257
A
1613
1613
1613
1614
5.055e+37
0.1
3.402e+37
0.1
8.457e+37
0.1
258
B2
1614
1614
1615
1614
6.181e+37
0.1
8.499e+37
0.1
1.468e+38
0.2
259
B3
1620
1621
1620
1620
9.517e+37
0.2
1.309e+38
0.2
2.260e+38
0.4
260
B2
1621
1622
1621
1621
2.141e+37
0.0
2.943e+37
0.0
5.084e+37
0.1
261
A
1634
1634
1634
1634
4.292e+38
0.7
3.141e+38
0.5
7.433e+38
1.2
262
B1
1637
1637
1637
1637
1.812e+37
0.0
2.491e+37
0.0
4.303e+37
0.1
263
B2
1637
1637
1637
1637
3.212e+37
0.1
4.416e+37
0.1
7.628e+37
0.1
264
B3
1637
1637
1639
1637
5.471e+37
0.1
7.523e+37
0.1
1.299e+38
0.2
265
A
1643
1643
1643
1643
6.563e+38
1.1
1.707e+38
0.3
8.270e+38
1.4
266
B3
1648
1650
1648
1648
7.941e+37
0.1
1.092e+38
0.2
1.886e+38
0.3
267
B2
1652
1652
1652
1652
1.300e+36
0.0
1.788e+36
0.0
3.088e+36
0.0
268
B1
1655
1655
1655
1656
1.045e+38
0.2
1.437e+38
0.2
2.482e+38
0.4
269
A
2948
2948
2948
2948
2.690e+40
45.0
1.052e+39
1.8
2.795e+40
46.7
270
B1
2948
2948
2948
2955
1.696e+38
0.3
2.332e+38
0.4
4.027e+38
0.7
271
B3
2955
2957
2955
2957
7.346e+38
1.2
1.010e+39
1.7
1.745e+39
2.9
272
B2
2957
2961
2957
2970
5.549e+39
9.3
7.630e+39
12.8
1.318e+40
22.0
273
B1
3046
3046
3046
3047
4.521e+38
0.8
6.216e+38
1.0
1.074e+39
1.8
274
B2
3049
3049
3049
3049
2.090e+40
35.0
1.651e+39
2.8
2.255e+40
37.7
275
A
3049
3049
3052
3049
2.414e+40
40.4
1.418e+39
2.4
2.556e+40
42.7
276
B3
3052
3056
3057
3052
1.134e+38
0.2
1.559e+38
0.3
2.693e+38
0.5
277
A
3057
3057
3058
3057
1.849e+40
30.9
6.323e+39
10.6
2.482e+40
41.5
278
B3
3059
3065
3059
3059
6.089e+38
1.0
8.373e+38
1.4
1.446e+39
2.4
279
B2
3065
3066
3065
3065
9.107e+39
15.2
1.252e+40
20.9
2.163e+40
36.2
280
B1
3066
3067
3066
3070
5.165e+37
0.1
7.102e+37
0.1
1.227e+38
0.2
281
B1
3099
3099
3099
3100
2.014e+38
0.3
2.769e+38
0.5
4.783e+38
0.8
282
B3
3100
3103
3100
3104
3.313e+39
5.5
4.555e+39
7.6
7.868e+39
13.2
283
B2
3105
3105
3105
3105
3.752e+37
0.1
5.160e+37
0.1
8.912e+37
0.1
284
A
3106
3106
3106
3106
3.166e+39
5.3
1.682e+39
2.8
4.849e+39
8.1
285
A
3109
3109
3109
3109
2.509e+40
42.0
1.910e+39
3.2
2.700e+40
45.1
286
B3
3111
3123
3111
3111
2.011e+38
0.3
2.765e+38
0.5
4.775e+38
0.8
287
B2
3123
3136
3124
3123
4.913e+38
0.8
6.755e+38
1.1
1.167e+39
2.0
288
A
3136
3140
3136
3136
1.177e+39
2.0
1.595e+38
0.3
1.337e+39
2.2
289
B1
3140
3144
3140
3149
5.251e+37
0.1
7.220e+37
0.1
1.247e+38
0.2
290
B3
3149
3158
3149
3150
3.606e+38
0.6
4.959e+38
0.8
8.565e+38
1.4
291
B2
3158
3168
3158
3158
9.816e+39
16.4
1.350e+40
22.6
2.331e+40
39.0
292
B1
3168
3185
3168
3180
1.868e+38
0.3
2.568e+38
0.4
4.436e+38
0.7
293
A
3185
3186
3185
3185
1.329e+40
22.2
4.058e+39
6.8
1.735e+40
29.0
294
B2
3196
3196
3196
3196
1.315e+39
2.2
1.808e+39
3.0
3.124e+39
5.2
295
B3
3197
3200
3197
3197
4.096e+38
0.7
5.631e+38
0.9
9.727e+38
1.6
296
B1
3201
3201
3201
3201
1.320e+38
0.2
1.815e+38
0.3
3.136e+38
0.5
297
B1
3217
3217
3217
3217
3.163e+37
0.1
4.349e+37
0.1
7.511e+37
0.1
298
A
3217
3217
3217
3222
1.337e+40
22.4
1.949e+39
3.3
1.532e+40
25.6
299
B3
3223
3223
3223
3223
2.974e+39
5.0
4.090e+39
6.8
7.064e+39
11.8
300
B2
3226
3226
3226
3226
5.946e+39
9.9
8.176e+39
13.7
1.412e+40
23.6
301
B2
3232
3232
3235
3232
1.036e+39
1.7
1.424e+39
2.4
2.460e+39
4.1
302
B3
3235
3236
3240
3235
1.065e+40
17.8
1.465e+40
24.5
2.530e+40
42.3
303
A
3240
3240
3244
3240
1.898e+40
31.7
3.520e+39
5.9
2.250e+40
37.6
304
B1
3244
3244
3245
3251
4.502e+38
0.8
6.191e+38
1.0
1.069e+39
1.8
305
B1
3263
3263
3263
3263
5.433e+38
0.9
7.471e+38
1.2
1.290e+39
2.2
306
A
3263
3263
3263
3277
9.269e+39
15.5
4.790e+39
8.0
1.406e+40
23.5
307
B2
3277
3277
3280
3282
4.854e+37
0.1
6.675e+37
0.1
1.153e+38
0.2
308
B3
3282
3287
3282
3287
9.428e+38
1.6
1.296e+39
2.2
2.239e+39
3.7
309
B2
3287
3288
3288
3288
2.970e+38
0.5
4.083e+38
0.7
7.053e+38
1.2
310
A
3288
3289
3297
3294
5.584e+39
9.3
3.400e+39
5.7
8.984e+39
15.0
311
B1
3297
3297
3305
3305
7.952e+39
13.3
1.093e+40
18.3
1.888e+40
31.6
312
B3
3305
3307
3309
3312
2.576e+36
0.0
3.542e+36
0.0
6.119e+36
0.0
313
B3
3313
3321
3313
3313
4.443e+38
0.7
6.109e+38
1.0
1.055e+39
1.8
314
B1
3321
3323
3321
3323
2.747e+38
0.5
3.777e+38
0.6
6.524e+38
1.1
315
A
3323
3328
3323
3323
5.180e+40
86.6
3.219e+38
0.5
5.212e+40
87.2
316
B2
3333
3333
3333
3333
4.080e+38
0.7
5.610e+38
0.9
9.690e+38
1.6
317
A
3400
3400
3400
3400
2.635e+39
4.4
2.926e+39
4.9
5.561e+39
9.3
318
B2
3400
3400
3408
3400
2.610e+39
4.4
2.862e+39
4.8
5.472e+39
9.1
319
B3
3408
3411
3411
3408
4.733e+38
0.8
6.507e+38
1.1
1.124e+39
1.9
320
B1
3411
3413
3418
3417
8.616e+39
14.4
1.185e+40
19.8
2.046e+40
34.2
321
A
3429
3429
3429
3429
5.904e+40
98.7
7.644e+38
1.3
5.980e+40
100.0
322
B3
3438
3440
3438
3438
1.632e+39
2.7
2.244e+39
3.8
3.876e+39
6.5
323
B1
3440
3448
3440
3441
4.769e+38
0.8
6.557e+38
1.1
1.133e+39
1.9
324
B2
3449
3449
3449
3449
7.150e+37
0.1
9.832e+37
0.2
1.698e+38
0.3
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.