-    NESQUEHONITE     -    MgCO33H2O

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:  56  Pccn 
Lattice parameters (Å):  7.7010  5.3650  12.1260 
Angles (°):  90  92.14  90 

Symmetry (theoretical): 

Space group:  56  Pccn 
Lattice parameters (Å):  7.3582  5.2820  11.4781 
Angles (°):  90  91.56  90 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.2618  0.0774  0.1471 
C:  0.2295  0.1251  0.4162 
O:  0.5375  0.0863  0.1687 
O:  0.9908  0.0673  0.1384 
O:  0.2744  0.3970  0.0503 
O:  0.2349  0.1897  0.3099 
O:  0.2735  0.8098  0.0103 
O:  0.3042  0.3431  0.8279 
H:  0.5988  0.1660  0.1011 
H:  0.5960  0.9096  0.1717 
H:  0.9002  0.1271  0.0781 
H:  0.9323  0.0786  0.2150 
H:  0.1840  0.3387  0.7844 
H:  0.2852  0.3766  0.9138 
Mg:  0.2382  0.5774  0.3529 
C:  0.2705  0.6251  0.0838 
O:  0.9625  0.5863  0.3313 
O:  0.5092  0.5673  0.3616 
O:  0.2256  0.8970  0.4497 
O:  0.2651  0.6897  0.1901 
O:  0.2265  0.3098  0.4897 
O:  0.1958  0.8431  0.6721 
H:  0.9012  0.6660  0.3989 
H:  0.9040  0.4096  0.3283 
H:  0.5998  0.6271  0.4219 
H:  0.5677  0.5786  0.2850 
H:  0.3160  0.8387  0.7156 
H:  0.2148  0.8766  0.5862 
Mg:  0.7382  0.9226  0.8529 
C:  0.7705  0.8749  0.5838 
O:  0.4625  0.9137  0.8313 
O:  0.0092  0.9327  0.8616 
O:  0.7256  0.6030  0.9497 
O:  0.7651  0.8103  0.6901 
O:  0.7265  0.1902  0.9897 
O:  0.6958  0.6569  0.1721 
H:  0.4012  0.8340  0.8989 
H:  0.4040  0.0904  0.8283 
H:  0.0998  0.8729  0.9219 
H:  0.0677  0.9214  0.7850 
H:  0.8160  0.6613  0.2156 
H:  0.7148  0.6234  0.0862 
Mg:  0.7618  0.4226  0.6471 
C:  0.7295  0.3749  0.9162 
O:  0.0375  0.4137  0.6687 
O:  0.4908  0.4327  0.6384 
O:  0.7744  0.1030  0.5503 
O:  0.7349  0.3103  0.8099 
O:  0.7735  0.6902  0.5103 
O:  0.8042  0.1569  0.3279 
H:  0.0988  0.3340  0.6011 
H:  0.0960  0.5904  0.6717 
H:  0.4002  0.3729  0.5781 
H:  0.4323  0.4214  0.7150 
H:  0.6840  0.1613  0.2844 
H:  0.7852  0.1234  0.4138 
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
Ag
70
70
70
70
6.613e+38
0.6
3.183e+38
0.3
9.797e+38
0.9
5
Au
85
85
86
85
6
Bg
86
86
88
86
3.450e+38
0.3
5.037e+38
0.5
8.487e+38
0.8
7
Bu
95
96
95
95
8
Ag
98
98
98
98
3.909e+38
0.4
5.311e+37
0.0
4.440e+38
0.4
9
Au
103
103
103
103
10
Bg
107
107
107
107
6.243e+38
0.6
1.006e+39
0.9
1.631e+39
1.5
11
Ag
114
114
114
114
7.425e+38
0.7
7.400e+38
0.7
1.483e+39
1.4
12
Ag
119
119
119
119
9.533e+38
0.9
1.502e+38
0.1
1.104e+39
1.0
13
Bu
119
120
119
120
14
Bg
121
121
121
121
2.971e+37
0.0
3.298e+37
0.0
6.270e+37
0.1
15
Bg
138
138
138
138
4.301e+38
0.4
6.858e+38
0.6
1.116e+39
1.0
16
Au
140
140
142
140
17
Bg
147
147
147
147
3.137e+38
0.3
3.624e+38
0.3
6.761e+38
0.6
18
Au
166
166
166
166
19
Bu
166
166
166
167
20
Ag
172
172
172
172
9.528e+38
0.9
1.274e+38
0.1
1.080e+39
1.0
21
Bg
176
176
176
176
5.630e+37
0.1
6.327e+37
0.1
1.196e+38
0.1
22
Au
180
180
180
180
23
Ag
183
183
183
183
4.072e+38
0.4
1.559e+38
0.1
5.631e+38
0.5
24
Bu
189
192
189
190
25
Bg
192
193
192
192
9.746e+38
0.9
1.404e+39
1.3
2.378e+39
2.2
26
Bu
196
197
196
196
27
Au
197
198
198
197
28
Ag
198
202
200
198
4.488e+39
4.1
4.210e+39
3.9
8.698e+39
8.0
29
Bg
207
207
207
207
6.628e+38
0.6
8.065e+38
0.7
1.469e+39
1.4
30
Ag
208
208
208
208
1.599e+39
1.5
2.038e+38
0.2
1.803e+39
1.7
31
Au
219
219
220
219
32
Ag
221
221
221
221
4.286e+39
4.0
5.656e+39
5.2
9.942e+39
9.2
33
Bu
233
233
233
233
34
Bg
237
237
237
237
1.453e+39
1.3
1.033e+39
1.0
2.486e+39
2.3
35
Ag
237
237
237
237
3.262e+39
3.0
4.216e+39
3.9
7.478e+39
6.9
36
Au
239
239
243
239
37
Bu
243
243
244
243
38
Au
253
253
253
253
39
Bu
265
265
265
265
40
Bg
265
267
265
270
7.246e+37
0.1
9.218e+37
0.1
1.646e+38
0.2
41
Ag
270
270
270
271
7.212e+38
0.7
8.489e+38
0.8
1.570e+39
1.5
42
Au
271
271
271
273
43
Bu
282
284
282
285
44
Bg
285
285
285
285
1.337e+38
0.1
2.102e+38
0.2
3.439e+38
0.3
45
Bg
294
294
294
294
2.572e+38
0.2
2.934e+38
0.3
5.506e+38
0.5
46
Bu
295
296
295
296
47
Au
296
300
298
296
48
Ag
300
310
300
300
1.561e+39
1.4
1.653e+39
1.5
3.214e+39
3.0
49
Bg
310
317
310
310
1.102e+39
1.0
1.842e+39
1.7
2.944e+39
2.7
50
Bu
327
330
327
330
51
Au
330
330
330
330
52
Ag
330
330
331
334
7.280e+38
0.7
5.111e+38
0.5
1.239e+39
1.1
53
Ag
336
336
336
336
3.893e+38
0.4
4.430e+38
0.4
8.322e+38
0.8
54
Bu
343
354
343
343
55
Au
354
354
354
354
56
Bg
354
359
358
354
1.730e+38
0.2
2.210e+38
0.2
3.941e+38
0.4
57
Au
362
362
369
362
58
Ag
369
369
370
369
1.521e+39
1.4
9.572e+37
0.1
1.617e+39
1.5
59
Bu
377
382
377
380
60
Bg
382
383
382
382
1.562e+38
0.1
2.446e+38
0.2
4.008e+38
0.4
61
Bu
391
391
391
399
62
Ag
399
399
399
402
6.144e+38
0.6
2.519e+38
0.2
8.663e+38
0.8
63
Au
402
402
408
408
64
Bg
408
408
417
409
2.617e+38
0.2
4.135e+38
0.4
6.752e+38
0.6
65
Au
417
417
418
417
66
Bg
418
418
424
418
7.570e+37
0.1
1.204e+38
0.1
1.961e+38
0.2
67
Ag
424
424
425
424
1.987e+39
1.8
1.042e+39
1.0
3.029e+39
2.8
68
Bu
425
426
434
453
69
Au
490
490
496
490
70
Ag
498
498
498
498
3.232e+38
0.3
2.472e+38
0.2
5.704e+38
0.5
71
Bu
514
526
514
515
72
Bg
526
530
526
526
2.145e+38
0.2
2.478e+38
0.2
4.623e+38
0.4
73
Bu
648
648
648
648
74
Bg
650
650
650
650
1.971e+38
0.2
3.267e+38
0.3
5.238e+38
0.5
75
Au
652
652
657
652
76
Ag
675
675
675
675
1.463e+39
1.4
1.587e+39
1.5
3.051e+39
2.8
77
Bu
682
684
682
684
78
Bu
686
686
686
686
79
Bg
687
687
687
687
1.027e+39
0.9
1.698e+39
1.6
2.724e+39
2.5
80
Au
691
691
692
691
81
Ag
700
700
700
700
9.418e+38
0.9
1.001e+39
0.9
1.943e+39
1.8
82
Bg
711
711
711
711
5.205e+38
0.5
5.536e+38
0.5
1.074e+39
1.0
83
Ag
725
725
725
725
1.049e+39
1.0
1.406e+39
1.3
2.455e+39
2.3
84
Bu
726
726
726
731
85
Au
734
734
734
734
86
Au
741
741
742
741
87
Bg
742
742
745
742
4.738e+38
0.4
6.514e+38
0.6
1.125e+39
1.0
88
Ag
745
745
757
745
4.602e+38
0.4
4.963e+38
0.5
9.566e+38
0.9
89
Ag
757
757
759
757
9.074e+38
0.8
8.836e+38
0.8
1.791e+39
1.7
90
Bu
759
759
760
762
91
Au
763
763
764
763
92
Bg
764
764
765
764
4.827e+37
0.0
7.700e+37
0.1
1.253e+38
0.1
93
Bg
765
765
783
765
1.037e+38
0.1
1.207e+38
0.1
2.244e+38
0.2
94
Bu
783
783
789
784
95
Au
794
794
795
794
96
Ag
799
799
799
799
3.228e+38
0.3
2.426e+38
0.2
5.653e+38
0.5
97
Au
821
821
822
821
98
Ag
822
822
822
822
3.981e+38
0.4
2.006e+38
0.2
5.987e+38
0.6
99
Bu
834
849
834
838
100
Bg
851
851
851
851
1.308e+38
0.1
1.401e+38
0.1
2.709e+38
0.3
101
Au
865
865
866
865
102
Ag
872
872
872
872
2.638e+38
0.2
1.861e+38
0.2
4.499e+38
0.4
103
Bu
878
879
878
879
104
Bg
879
879
879
879
6.214e+38
0.6
9.634e+38
0.9
1.585e+39
1.5
105
Ag
899
899
899
899
2.288e+39
2.1
1.478e+39
1.4
3.766e+39
3.5
106
Bu
900
900
900
900
107
Au
900
900
905
919
108
Bg
919
919
919
921
1.646e+37
0.0
1.761e+37
0.0
3.407e+37
0.0
109
Au
943
943
947
943
110
Ag
953
953
953
953
7.645e+38
0.7
3.004e+38
0.3
1.065e+39
1.0
111
Bu
957
960
957
960
112
Bg
960
960
960
960
3.106e+38
0.3
4.349e+38
0.4
7.455e+38
0.7
113
Au
1001
1001
1003
1001
114
Bu
1006
1008
1006
1008
115
Ag
1008
1009
1008
1008
3.408e+39
3.2
2.365e+38
0.2
3.645e+39
3.4
116
Bg
1023
1023
1023
1023
5.400e+37
0.0
7.065e+37
0.1
1.246e+38
0.1
117
Ag
1117
1117
1117
1117
1.560e+39
1.4
5.360e+37
0.0
1.613e+39
1.5
118
Ag
1118
1118
1118
1118
4.068e+40
37.6
1.399e+39
1.3
4.208e+40
38.9
119
Bu
1118
1118
1118
1119
120
Bg
1119
1119
1119
1119
9.705e+37
0.1
1.117e+38
0.1
2.087e+38
0.2
121
Au
1181
1181
1181
1181
122
Ag
1189
1189
1189
1189
1.018e+39
0.9
3.946e+38
0.4
1.413e+39
1.3
123
Bu
1256
1259
1256
1256
124
Bg
1259
1262
1259
1259
3.635e+37
0.0
5.151e+37
0.0
8.786e+37
0.1
125
Bu
1422
1422
1422
1430
126
Bg
1430
1430
1430
1435
1.003e+39
0.9
1.541e+39
1.4
2.544e+39
2.4
127
Ag
1435
1435
1435
1462
3.519e+38
0.3
2.979e+38
0.3
6.498e+38
0.6
128
Au
1465
1465
1523
1465
129
Bu
1539
1539
1539
1547
130
Ag
1547
1547
1547
1551
1.845e+39
1.7
1.844e+38
0.2
2.029e+39
1.9
131
Bg
1551
1551
1551
1551
6.057e+37
0.1
7.972e+37
0.1
1.403e+38
0.1
132
Bu
1558
1560
1558
1560
133
Au
1560
1567
1561
1567
134
Bg
1567
1567
1567
1573
4.316e+38
0.4
4.676e+38
0.4
8.992e+38
0.8
135
Ag
1573
1573
1573
1579
3.232e+38
0.3
3.949e+38
0.4
7.180e+38
0.7
136
Au
1579
1579
1604
1589
137
Au
1616
1616
1624
1616
138
Ag
1624
1624
1628
1624
8.249e+38
0.8
3.561e+38
0.3
1.181e+39
1.1
139
Bu
1634
1637
1634
1637
140
Bg
1637
1645
1637
1638
3.163e+37
0.0
4.177e+37
0.0
7.340e+37
0.1
141
Bu
1661
1662
1661
1663
142
Bg
1663
1663
1663
1663
1.718e+38
0.2
1.853e+38
0.2
3.571e+38
0.3
143
Ag
1669
1669
1669
1669
1.793e+39
1.7
5.477e+38
0.5
2.341e+39
2.2
144
Au
1672
1672
1674
1672
145
Ag
2583
2583
2583
2583
8.543e+40
79.0
5.490e+39
5.1
9.092e+40
84.0
146
Au
2591
2591
2628
2591
147
Bg
2628
2628
2635
2628
9.450e+39
8.7
1.495e+40
13.8
2.440e+40
22.6
148
Bu
2635
2643
2677
2636
149
Bu
2835
2835
2835
2839
150
Ag
2839
2839
2839
2861
4.372e+40
40.4
2.354e+40
21.8
6.726e+40
62.2
151
Au
2861
2861
2863
2863
152
Bg
2863
2863
2863
2898
3.772e+39
3.5
4.312e+39
4.0
8.084e+39
7.5
153
Ag
2996
2996
2996
2996
9.175e+40
84.8
1.643e+40
15.2
1.082e+41
100.0
154
Bu
3003
3004
3003
3004
155
Bg
3004
3005
3004
3009
2.648e+39
2.4
3.989e+39
3.7
6.637e+39
6.1
156
Au
3009
3009
3011
3026
157
Au
3124
3124
3126
3124
158
Ag
3126
3126
3126
3126
3.654e+40
33.8
1.386e+40
12.8
5.040e+40
46.6
159
Bu
3137
3138
3137
3138
160
Bg
3138
3168
3138
3138
3.998e+39
3.7
5.267e+39
4.9
9.265e+39
8.6
161
Ag
3168
3172
3168
3168
8.387e+40
77.5
1.050e+40
9.7
9.438e+40
87.2
162
Bg
3173
3173
3173
3173
3.614e+39
3.3
3.859e+39
3.6
7.473e+39
6.9
163
Bu
3187
3219
3187
3219
164
Au
3221
3221
3221
3221
165
Ag
3223
3223
3223
3223
1.427e+40
13.2
1.736e+40
16.1
3.164e+40
29.2
166
Bu
3227
3232
3227
3257
167
Bg
3257
3257
3257
3258
2.550e+38
0.2
3.760e+38
0.3
6.310e+38
0.6
168
Au
3258
3258
3265
3292
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.