-    MONOHYDROCALCITE     -    CaCO3H2O

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:  144  P3_1 
Lattice parameters (Å):  10.5547  10.5547  7.5644 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  144  P3_1 
Lattice parameters (Å):  10.5389  10.5389  7.5871 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  72 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.1871  0.0951  0.3290 
Ca:  0.8540  0.4275  0.3426 
Ca:  0.5209  0.7527  0.3540 
C:  0.0932  0.1743  0.9618 
C:  0.7416  0.5067  0.0479 
C:  0.4137  0.8403  0.0605 
O:  0.2081  0.2320  0.0604 
O:  0.0541  0.0565  0.8788 
O:  0.0224  0.2436  0.9391 
O:  0.8816  0.5774  0.0722 
O:  0.6644  0.3872  0.1285 
O:  0.6836  0.5643  0.9509 
O:  0.5531  0.9098  0.0838 
O:  0.3346  0.7211  0.1407 
O:  0.3560  0.8993  0.9636 
O:  0.3980  0.1950  0.8421 
O:  0.0648  0.5404  0.8471 
O:  0.7321  0.8674  0.8373 
H:  0.3326  0.2115  0.9233 
H:  0.3297  0.1134  0.7631 
H:  0.0012  0.4615  0.7619 
H:  0.9948  0.5546  0.9221 
H:  0.6631  0.7857  0.7570 
H:  0.6672  0.8856  0.9158 
Ca:  0.9080  0.8129  0.9957 
Ca:  0.5735  0.1460  0.0093 
Ca:  0.2318  0.4791  0.0207 
C:  0.0811  0.9068  0.6284 
C:  0.7650  0.2584  0.7146 
C:  0.4266  0.5863  0.7272 
O:  0.0239  0.7919  0.7271 
O:  0.0024  0.9459  0.5454 
O:  0.2212  0.9776  0.6057 
O:  0.6958  0.1184  0.7389 
O:  0.7228  0.3356  0.7952 
O:  0.8807  0.3164  0.6176 
O:  0.3567  0.4469  0.7505 
O:  0.3865  0.6654  0.8074 
O:  0.5433  0.6440  0.6303 
O:  0.7970  0.6020  0.5088 
O:  0.4756  0.9352  0.5138 
O:  0.1353  0.2679  0.5039 
H:  0.8789  0.6674  0.5899 
H:  0.7837  0.6703  0.4298 
H:  0.4603  0.9988  0.4285 
H:  0.5598  0.0052  0.5888 
H:  0.1226  0.3369  0.4237 
H:  0.2184  0.3328  0.5825 
Ca:  0.9049  0.0920  0.6624 
Ca:  0.5725  0.4265  0.6759 
Ca:  0.2473  0.7682  0.6874 
C:  0.8257  0.9189  0.2951 
C:  0.4933  0.2350  0.3812 
C:  0.1597  0.5734  0.3939 
O:  0.7680  0.9761  0.3937 
O:  0.9435  0.9976  0.2121 
O:  0.7564  0.7788  0.2724 
O:  0.4226  0.3042  0.4056 
O:  0.6128  0.2772  0.4618 
O:  0.4357  0.1193  0.2843 
O:  0.0902  0.6433  0.4171 
O:  0.2789  0.6135  0.4741 
O:  0.1007  0.4567  0.2969 
O:  0.8050  0.2030  0.1755 
O:  0.4596  0.5244  0.1804 
O:  0.1326  0.8647  0.1706 
H:  0.7885  0.1211  0.2566 
H:  0.8866  0.2163  0.0964 
H:  0.5385  0.5397  0.0952 
H:  0.4454  0.4402  0.2555 
H:  0.2143  0.8774  0.0903 
H:  0.1144  0.7816  0.2491 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
89
89
89
89
1.647e+38
0.2
1.121e+38
0.2
2.768e+38
0.4
5
90
90
90
90
7.646e+37
0.1
2.549e+37
0.0
1.019e+38
0.1
6
97
97
97
97
1.134e+38
0.2
3.780e+37
0.1
1.512e+38
0.2
7
99
99
99
99
6.075e+38
0.9
3.987e+38
0.6
1.006e+39
1.4
8
116
116
116
116
1.613e+38
0.2
1.364e+38
0.2
2.977e+38
0.4
9
116
116
116
116
1.613e+38
0.2
1.734e+38
0.2
3.346e+38
0.5
10
119
119
119
120
1.517e+37
0.0
5.174e+36
0.0
2.035e+37
0.0
11
120
120
120
120
2.661e+37
0.0
3.216e+37
0.0
5.878e+37
0.1
12
120
120
120
125
2.661e+37
0.0
2.924e+37
0.0
5.585e+37
0.1
13
125
125
125
125
4.517e+38
0.6
4.355e+38
0.6
8.872e+38
1.3
14
125
125
125
127
4.517e+38
0.6
4.911e+38
0.7
9.428e+38
1.3
15
128
128
128
129
1.360e+38
0.2
7.306e+36
0.0
1.433e+38
0.2
16
130
130
130
130
2.211e+38
0.3
2.392e+38
0.3
4.603e+38
0.6
17
130
130
130
130
2.211e+38
0.3
1.876e+38
0.3
4.087e+38
0.6
18
134
134
134
134
4.830e+38
0.7
1.281e+37
0.0
4.958e+38
0.7
19
138
138
138
138
8.853e+37
0.1
1.151e+38
0.2
2.036e+38
0.3
20
138
138
138
138
8.853e+37
0.1
8.726e+37
0.1
1.758e+38
0.2
21
141
141
141
141
2.155e+37
0.0
1.399e+36
0.0
2.295e+37
0.0
22
146
146
146
146
5.942e+38
0.8
9.206e+38
1.3
1.515e+39
2.1
23
146
146
146
146
5.942e+38
0.8
4.841e+38
0.7
1.078e+39
1.5
24
151
151
151
151
3.782e+37
0.1
2.209e+37
0.0
5.991e+37
0.1
25
151
151
151
151
3.869e+38
0.5
5.630e+38
0.8
9.499e+38
1.3
26
151
152
152
152
3.869e+38
0.5
2.934e+38
0.4
6.803e+38
1.0
27
159
159
159
159
5.345e+37
0.1
4.174e+37
0.1
9.520e+37
0.1
28
159
159
159
159
5.347e+37
0.1
6.550e+37
0.1
1.190e+38
0.2
29
162
162
162
162
4.217e+37
0.1
3.157e+37
0.0
7.374e+37
0.1
30
163
163
163
163
3.378e+38
0.5
4.473e+38
0.6
7.851e+38
1.1
31
163
163
163
163
3.378e+38
0.5
3.520e+38
0.5
6.898e+38
1.0
32
167
167
167
167
1.507e+38
0.2
1.374e+38
0.2
2.881e+38
0.4
33
167
167
167
167
1.507e+38
0.2
1.689e+38
0.2
3.196e+38
0.5
34
169
169
169
169
4.207e+38
0.6
7.792e+37
0.1
4.986e+38
0.7
35
171
171
171
171
1.514e+39
2.1
1.931e+39
2.7
3.445e+39
4.9
36
171
174
174
171
1.514e+39
2.1
1.296e+39
1.8
2.810e+39
4.0
37
174
176
176
174
1.648e+39
2.3
5.190e+37
0.1
1.700e+39
2.4
38
181
181
181
181
7.945e+38
1.1
7.319e+38
1.0
1.526e+39
2.2
39
181
182
182
181
7.944e+38
1.1
9.040e+38
1.3
1.698e+39
2.4
40
184
184
184
184
7.869e+38
1.1
5.929e+38
0.8
1.380e+39
1.9
41
184
184
184
184
7.871e+38
1.1
1.097e+39
1.5
1.884e+39
2.7
42
184
186
186
185
2.140e+38
0.3
3.703e+37
0.1
2.510e+38
0.4
43
190
190
190
190
6.309e+38
0.9
7.444e+38
1.0
1.375e+39
1.9
44
190
190
190
190
6.310e+38
0.9
7.986e+38
1.1
1.430e+39
2.0
45
190
191
191
194
3.552e+38
0.5
1.156e+38
0.2
4.708e+38
0.7
46
198
198
198
198
4.330e+38
0.6
7.687e+37
0.1
5.099e+38
0.7
47
200
200
200
200
1.640e+39
2.3
1.432e+39
2.0
3.071e+39
4.3
48
200
201
201
200
1.639e+39
2.3
1.922e+39
2.7
3.562e+39
5.0
49
202
202
202
203
2.449e+38
0.3
8.164e+37
0.1
3.265e+38
0.5
50
205
205
205
205
1.076e+39
1.5
8.620e+38
1.2
1.938e+39
2.7
51
205
205
205
205
1.076e+39
1.5
1.345e+39
1.9
2.421e+39
3.4
52
207
207
207
208
8.812e+38
1.2
3.224e+38
0.5
1.204e+39
1.7
53
209
209
209
209
2.001e+39
2.8
2.203e+39
3.1
4.205e+39
5.9
54
209
210
210
209
2.001e+39
2.8
1.833e+39
2.6
3.835e+39
5.4
55
210
215
215
210
2.437e+39
3.4
6.136e+38
0.9
3.051e+39
4.3
56
218
218
218
218
5.125e+38
0.7
6.785e+38
1.0
1.191e+39
1.7
57
218
219
219
218
5.125e+38
0.7
4.488e+38
0.6
9.613e+38
1.4
58
221
221
221
221
2.161e+39
3.0
1.408e+39
2.0
3.569e+39
5.0
59
221
221
221
221
8.638e+38
1.2
1.208e+39
1.7
2.072e+39
2.9
60
221
222
222
221
8.638e+38
1.2
6.499e+38
0.9
1.514e+39
2.1
61
226
226
226
226
1.193e+39
1.7
1.383e+39
1.9
2.576e+39
3.6
62
226
228
228
226
1.193e+39
1.7
1.924e+39
2.7
3.117e+39
4.4
63
228
230
230
228
1.397e+39
2.0
9.762e+38
1.4
2.374e+39
3.3
64
230
230
230
230
6.079e+39
8.6
3.558e+39
5.0
9.637e+39
13.6
65
234
234
234
234
5.299e+38
0.7
8.302e+38
1.2
1.360e+39
1.9
66
234
235
235
234
5.299e+38
0.7
4.682e+38
0.7
9.981e+38
1.4
67
239
239
239
239
8.609e+38
1.2
6.216e+38
0.9
1.483e+39
2.1
68
239
239
239
239
1.662e+39
2.3
1.638e+39
2.3
3.300e+39
4.7
69
239
240
240
241
1.662e+39
2.3
2.341e+39
3.3
4.004e+39
5.6
70
241
241
241
244
1.912e+38
0.3
2.727e+37
0.0
2.185e+38
0.3
71
244
244
244
244
8.308e+38
1.2
1.150e+39
1.6
1.981e+39
2.8
72
244
245
245
247
8.308e+38
1.2
1.005e+39
1.4
1.836e+39
2.6
73
247
247
247
247
1.213e+39
1.7
1.984e+39
2.8
3.197e+39
4.5
74
247
248
248
247
1.213e+39
1.7
1.070e+39
1.5
2.283e+39
3.2
75
249
249
249
251
1.952e+38
0.3
1.133e+38
0.2
3.086e+38
0.4
76
257
257
257
257
4.523e+38
0.6
3.852e+38
0.5
8.376e+38
1.2
77
257
257
257
257
4.523e+38
0.6
7.274e+38
1.0
1.180e+39
1.7
78
258
258
258
258
2.658e+37
0.0
8.860e+36
0.0
3.544e+37
0.0
79
261
261
261
261
6.737e+38
0.9
1.431e+38
0.2
8.169e+38
1.2
80
262
262
262
265
9.709e+38
1.4
7.116e+38
1.0
1.682e+39
2.4
81
265
265
265
265
1.293e+39
1.8
1.317e+39
1.9
2.611e+39
3.7
82
265
265
265
265
1.293e+39
1.8
1.823e+39
2.6
3.117e+39
4.4
83
267
267
267
275
6.426e+37
0.1
3.485e+37
0.0
9.911e+37
0.1
84
276
276
276
279
1.028e+39
1.4
7.653e+38
1.1
1.793e+39
2.5
85
279
279
279
279
4.089e+38
0.6
6.133e+38
0.9
1.022e+39
1.4
86
279
286
286
286
4.089e+38
0.6
3.297e+38
0.5
7.386e+38
1.0
87
286
286
286
286
7.778e+37
0.1
5.979e+37
0.1
1.376e+38
0.2
88
286
286
286
286
7.777e+37
0.1
1.161e+38
0.2
1.939e+38
0.3
89
286
289
289
289
1.521e+38
0.2
1.113e+38
0.2
2.634e+38
0.4
90
289
290
290
290
3.148e+37
0.0
7.160e+35
0.0
3.220e+37
0.0
91
291
291
291
291
6.349e+37
0.1
9.344e+37
0.1
1.569e+38
0.2
92
291
292
292
291
6.349e+37
0.1
7.671e+37
0.1
1.402e+38
0.2
93
292
301
301
309
3.284e+36
0.0
4.105e+35
0.0
3.695e+36
0.0
94
309
309
309
311
3.473e+38
0.5
2.514e+38
0.4
5.988e+38
0.8
95
311
311
311
311
9.083e+38
1.3
1.186e+39
1.7
2.094e+39
3.0
96
311
311
311
314
9.084e+38
1.3
1.391e+39
2.0
2.299e+39
3.2
97
315
315
315
315
5.293e+38
0.7
8.724e+38
1.2
1.402e+39
2.0
98
315
315
315
315
5.293e+38
0.7
6.177e+38
0.9
1.147e+39
1.6
99
318
318
318
318
2.514e+38
0.4
4.150e+38
0.6
6.664e+38
0.9
100
318
319
319
318
2.514e+38
0.4
2.799e+38
0.4
5.313e+38
0.7
101
319
324
324
323
6.141e+37
0.1
4.460e+37
0.1
1.060e+38
0.1
102
325
325
325
325
6.498e+38
0.9
1.033e+39
1.5
1.683e+39
2.4
103
325
325
325
325
6.498e+38
0.9
8.855e+38
1.2
1.535e+39
2.2
104
325
329
329
331
3.623e+37
0.1
1.928e+37
0.0
5.551e+37
0.1
105
331
331
331
331
1.597e+38
0.2
1.199e+38
0.2
2.797e+38
0.4
106
331
335
335
337
1.597e+38
0.2
2.224e+38
0.3
3.822e+38
0.5
107
337
337
337
337
9.908e+37
0.1
1.470e+38
0.2
2.461e+38
0.3
108
337
354
354
339
9.907e+37
0.1
1.053e+38
0.1
2.043e+38
0.3
109
664
664
664
666
5.521e+37
0.1
2.010e+37
0.0
7.532e+37
0.1
110
669
669
669
669
1.052e+37
0.0
1.315e+36
0.0
1.183e+37
0.0
111
670
670
670
670
9.937e+37
0.1
1.717e+37
0.0
1.165e+38
0.2
112
674
674
674
674
1.303e+39
1.8
1.625e+39
2.3
2.928e+39
4.1
113
674
674
674
674
1.303e+39
1.8
1.150e+39
1.6
2.453e+39
3.5
114
678
678
678
678
7.005e+37
0.1
6.087e+37
0.1
1.309e+38
0.2
115
678
678
678
678
7.006e+37
0.1
9.507e+37
0.1
1.651e+38
0.2
116
681
681
681
681
3.038e+38
0.4
4.445e+38
0.6
7.483e+38
1.1
117
681
681
681
681
3.038e+38
0.4
2.344e+38
0.3
5.381e+38
0.8
118
703
703
703
703
2.520e+38
0.4
1.874e+38
0.3
4.393e+38
0.6
119
704
704
704
704
3.695e+38
0.5
5.924e+38
0.8
9.619e+38
1.4
120
704
704
704
704
3.695e+38
0.5
3.161e+38
0.4
6.856e+38
1.0
121
706
706
706
706
2.666e+37
0.0
4.122e+37
0.1
6.787e+37
0.1
122
706
706
706
706
2.665e+37
0.0
2.591e+37
0.0
5.256e+37
0.1
123
706
706
706
706
2.702e+36
0.0
9.008e+35
0.0
3.603e+36
0.0
124
708
708
708
708
1.782e+37
0.0
9.833e+36
0.0
2.765e+37
0.0
125
709
709
709
709
3.834e+38
0.5
5.835e+38
0.8
9.670e+38
1.4
126
709
709
709
709
3.834e+38
0.5
4.595e+38
0.6
8.429e+38
1.2
127
725
725
725
725
7.429e+37
0.1
2.171e+37
0.0
9.600e+37
0.1
128
728
728
728
728
3.819e+37
0.1
5.906e+37
0.1
9.725e+37
0.1
129
728
732
732
728
3.819e+37
0.1
4.055e+37
0.1
7.875e+37
0.1
130
734
734
734
734
1.498e+38
0.2
4.748e+37
0.1
1.973e+38
0.3
131
739
739
739
739
1.483e+37
0.0
1.542e+37
0.0
3.025e+37
0.0
132
739
740
740
739
1.483e+37
0.0
2.477e+37
0.0
3.959e+37
0.1
133
744
744
744
744
2.594e+37
0.0
2.037e+37
0.0
4.631e+37
0.1
134
744
745
745
744
2.594e+37
0.0
3.198e+37
0.0
5.792e+37
0.1
135
752
752
752
755
2.018e+37
0.0
4.444e+36
0.0
2.463e+37
0.0
136
780
780
780
780
6.578e+38
0.9
9.122e+38
1.3
1.570e+39
2.2
137
780
781
781
780
6.578e+38
0.9
6.108e+38
0.9
1.269e+39
1.8
138
783
783
783
785
8.374e+36
0.0
6.010e+36
0.0
1.438e+37
0.0
139
810
810
810
810
5.083e+37
0.1
3.803e+37
0.1
8.886e+37
0.1
140
812
812
812
812
5.017e+37
0.1
8.108e+37
0.1
1.312e+38
0.2
141
812
812
812
812
5.015e+37
0.1
5.640e+37
0.1
1.065e+38
0.2
142
817
817
817
817
3.062e+38
0.4
3.796e+38
0.5
6.858e+38
1.0
143
817
817
817
817
3.062e+38
0.4
4.861e+38
0.7
7.923e+38
1.1
144
822
822
822
824
2.965e+37
0.0
2.618e+36
0.0
3.227e+37
0.0
145
839
839
839
839
2.251e+39
3.2
3.769e+39
5.3
6.020e+39
8.5
146
839
839
839
839
2.251e+39
3.2
2.414e+39
3.4
4.665e+39
6.6
147
839
842
842
839
1.221e+39
1.7
5.126e+37
0.1
1.272e+39
1.8
148
842
842
842
844
6.687e+38
0.9
4.190e+37
0.1
7.106e+38
1.0
149
845
845
845
845
1.389e+38
0.2
1.806e+38
0.3
3.195e+38
0.5
150
845
846
846
845
1.389e+38
0.2
2.251e+38
0.3
3.640e+38
0.5
151
848
848
848
848
2.128e+38
0.3
3.215e+38
0.5
5.343e+38
0.8
152
848
851
851
848
2.128e+38
0.3
2.540e+38
0.4
4.669e+38
0.7
153
851
851
851
852
8.052e+38
1.1
3.499e+37
0.0
8.402e+38
1.2
154
876
876
876
876
2.681e+38
0.4
4.400e+38
0.6
7.080e+38
1.0
155
876
878
878
876
2.681e+38
0.4
2.632e+38
0.4
5.313e+38
0.7
156
883
883
883
888
3.504e+36
0.0
2.277e+35
0.0
3.732e+36
0.0
157
888
888
888
888
4.209e+38
0.6
6.510e+38
0.9
1.072e+39
1.5
158
888
890
890
891
4.209e+38
0.6
4.287e+38
0.6
8.496e+38
1.2
159
892
892
892
904
2.281e+39
3.2
4.383e+37
0.1
2.325e+39
3.3
160
920
920
920
920
4.911e+38
0.7
7.611e+38
1.1
1.252e+39
1.8
161
920
922
922
920
4.911e+38
0.7
5.408e+38
0.8
1.032e+39
1.5
162
922
923
923
932
8.692e+38
1.2
4.740e+35
0.0
8.697e+38
1.2
163
1068
1068
1068
1068
5.219e+40
73.6
1.313e+38
0.2
5.232e+40
73.8
164
1068
1068
1068
1068
2.938e+39
4.1
8.218e+36
0.0
2.946e+39
4.2
165
1068
1068
1068
1068
1.261e+38
0.2
1.625e+38
0.2
2.886e+38
0.4
166
1068
1068
1068
1068
1.261e+38
0.2
2.034e+38
0.3
3.295e+38
0.5
167
1068
1068
1068
1068
9.839e+39
13.9
2.157e+37
0.0
9.861e+39
13.9
168
1069
1069
1069
1069
3.723e+37
0.1
5.554e+37
0.1
9.277e+37
0.1
169
1069
1069
1069
1069
3.722e+37
0.1
4.521e+37
0.1
8.243e+37
0.1
170
1069
1069
1069
1069
2.137e+38
0.3
3.487e+38
0.5
5.624e+38
0.8
171
1069
1069
1069
1069
2.137e+38
0.3
2.245e+38
0.3
4.383e+38
0.6
172
1392
1392
1392
1392
6.276e+37
0.1
4.707e+37
0.1
1.098e+38
0.2
173
1393
1393
1393
1393
3.791e+38
0.5
1.121e+38
0.2
4.912e+38
0.7
174
1394
1394
1394
1394
2.190e+38
0.3
1.989e+38
0.3
4.179e+38
0.6
175
1394
1399
1399
1394
2.190e+38
0.3
2.178e+38
0.3
4.367e+38
0.6
176
1399
1418
1418
1405
6.157e+37
0.1
1.310e+37
0.0
7.468e+37
0.1
177
1419
1419
1419
1419
1.540e+38
0.2
1.244e+38
0.2
2.784e+38
0.4
178
1419
1420
1420
1419
1.540e+38
0.2
2.387e+38
0.3
3.927e+38
0.6
179
1421
1421
1421
1421
1.011e+38
0.1
1.049e+38
0.1
2.060e+38
0.3
180
1421
1432
1432
1421
1.011e+38
0.1
1.688e+38
0.2
2.699e+38
0.4
181
1483
1483
1483
1483
6.111e+38
0.9
7.310e+38
1.0
1.342e+39
1.9
182
1483
1504
1504
1483
6.111e+38
0.9
4.848e+38
0.7
1.096e+39
1.5
183
1505
1505
1505
1505
6.409e+37
0.1
9.958e+37
0.1
1.637e+38
0.2
184
1505
1507
1507
1505
6.409e+37
0.1
8.701e+37
0.1
1.511e+38
0.2
185
1507
1507
1507
1507
1.209e+37
0.0
4.769e+35
0.0
1.257e+37
0.0
186
1508
1508
1508
1508
5.315e+37
0.1
8.884e+37
0.1
1.420e+38
0.2
187
1508
1512
1512
1508
5.315e+37
0.1
6.112e+37
0.1
1.143e+38
0.2
188
1512
1513
1513
1513
6.067e+35
0.0
2.022e+35
0.0
8.090e+35
0.0
189
1513
1527
1527
1534
1.672e+36
0.0
5.574e+35
0.0
2.230e+36
0.0
190
1611
1611
1611
1611
1.820e+38
0.3
8.614e+37
0.1
2.681e+38
0.4
191
1615
1615
1615
1615
2.440e+38
0.3
2.836e+38
0.4
5.276e+38
0.7
192
1615
1616
1616
1615
2.440e+38
0.3
2.371e+38
0.3
4.811e+38
0.7
193
1619
1619
1619
1619
9.604e+37
0.1
8.454e+37
0.1
1.806e+38
0.3
194
1619
1619
1619
1619
9.606e+37
0.1
1.167e+38
0.2
2.128e+38
0.3
195
1630
1630
1630
1630
4.004e+38
0.6
5.549e+38
0.8
9.552e+38
1.3
196
1630
1634
1634
1630
4.004e+38
0.6
5.198e+38
0.7
9.202e+38
1.3
197
1634
1637
1637
1635
198
1637
1639
1639
1637
2.338e+36
0.0
7.792e+35
0.0
3.117e+36
0.0
199
2985
2985
2985
2988
2.441e+40
34.4
4.078e+38
0.6
2.482e+40
35.0
200
2988
2988
2988
2988
8.229e+39
11.6
1.064e+40
15.0
1.887e+40
26.6
201
2988
2994
2994
2992
8.229e+39
11.6
7.357e+39
10.4
1.559e+40
22.0
202
3080
3080
3080
3084
1.100e+40
15.5
2.410e+38
0.3
1.124e+40
15.8
203
3085
3085
3085
3085
4.824e+39
6.8
4.317e+39
6.1
9.141e+39
12.9
204
3085
3088
3088
3085
4.824e+39
6.8
6.044e+39
8.5
1.087e+40
15.3
205
3095
3095
3095
3107
1.151e+38
0.2
8.604e+37
0.1
2.012e+38
0.3
206
3107
3107
3107
3107
5.762e+38
0.8
5.609e+38
0.8
1.137e+39
1.6
207
3107
3122
3122
3115
5.762e+38
0.8
6.273e+38
0.9
1.204e+39
1.7
208
3123
3123
3123
3123
1.690e+40
23.8
1.492e+40
21.0
3.182e+40
44.9
209
3123
3123
3123
3123
1.690e+40
23.8
2.232e+40
31.5
3.922e+40
55.3
210
3126
3126
3126
3126
7.077e+40
99.8
1.700e+38
0.2
7.094e+40
100.0
211
3140
3140
3140
3140
4.108e+39
5.8
5.615e+39
7.9
9.723e+39
13.7
212
3140
3149
3149
3140
4.108e+39
5.8
3.506e+39
4.9
7.614e+39
10.7
213
3149
3149
3149
3152
2.004e+39
2.8
2.920e+35
0.0
2.004e+39
2.8
214
3218
3218
3218
3218
4.721e+39
6.7
4.373e+39
6.2
9.094e+39
12.8
215
3218
3218
3218
3218
4.721e+39
6.7
6.124e+39
8.6
1.085e+40
15.3
216
3218
3225
3225
3224
1.538e+40
21.7
1.023e+37
0.0
1.539e+40
21.7
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.