-    NESQUEHONITE     -    MgCO33H2O

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:  56  Pccn 
Lattice parameters (Å):  7.7010  5.3650  12.1260 
Angles (°):  90  90.41  90 

Symmetry (theoretical): 

Space group:  56  Pccn 
Lattice parameters (Å):  7.8918  5.4633  11.6239 
Angles (°):  90  91.56  90 

Cell contents: 

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

Atomic positions (theoretical):

Mg:  0.2611  0.0881  0.1461 
C:  0.2349  0.1376  0.4138 
O:  0.5278  0.0844  0.1585 
O:  0.0005  0.0910  0.1387 
O:  0.2733  0.4150  0.0555 
O:  0.2390  0.2058  0.3086 
O:  0.2628  0.8138  0.0117 
O:  0.3050  0.3343  0.8284 
H:  0.5928  0.1584  0.0944 
H:  0.5840  0.9191  0.1670 
H:  0.9142  0.1360  0.0785 
H:  0.9420  0.0962  0.2129 
H:  0.1933  0.3268  0.7884 
H:  0.2873  0.3801  0.9114 
Mg:  0.2389  0.5881  0.3539 
C:  0.2651  0.6376  0.0862 
O:  0.9722  0.5844  0.3415 
O:  0.4995  0.5910  0.3613 
O:  0.2267  0.9150  0.4445 
O:  0.2610  0.7058  0.1914 
O:  0.2372  0.3138  0.4883 
O:  0.1950  0.8343  0.6716 
H:  0.9072  0.6584  0.4056 
H:  0.9160  0.4191  0.3330 
H:  0.5858  0.6360  0.4215 
H:  0.5580  0.5962  0.2871 
H:  0.3067  0.8268  0.7116 
H:  0.2127  0.8801  0.5886 
Mg:  0.7389  0.9119  0.8539 
C:  0.7651  0.8624  0.5862 
O:  0.4722  0.9156  0.8415 
O:  0.9995  0.9090  0.8613 
O:  0.7267  0.5850  0.9445 
O:  0.7610  0.7942  0.6914 
O:  0.7372  0.1862  0.9883 
O:  0.6950  0.6657  0.1716 
H:  0.4072  0.8416  0.9056 
H:  0.4160  0.0809  0.8330 
H:  0.0858  0.8640  0.9215 
H:  0.0580  0.9038  0.7871 
H:  0.8067  0.6732  0.2116 
H:  0.7127  0.6199  0.0886 
Mg:  0.7611  0.4119  0.6461 
C:  0.7349  0.3624  0.9138 
O:  0.0278  0.4156  0.6585 
O:  0.5005  0.4090  0.6387 
O:  0.7733  0.0850  0.5555 
O:  0.7390  0.2942  0.8086 
O:  0.7628  0.6862  0.5117 
O:  0.8050  0.1657  0.3284 
H:  0.0928  0.3416  0.5944 
H:  0.0840  0.5809  0.6670 
H:  0.4142  0.3640  0.5785 
H:  0.4420  0.4038  0.7129 
H:  0.6933  0.1732  0.2884 
H:  0.7873  0.1199  0.4114 
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
71
71
71
71
5.600e+38
0.5
3.340e+38
0.3
8.940e+38
0.8
5
Au
77
77
79
77
6
Ag
87
87
87
87
3.929e+38
0.3
2.248e+37
0.0
4.154e+38
0.4
7
Bg
87
87
87
87
2.719e+37
0.0
4.239e+37
0.0
6.959e+37
0.1
8
Bu
92
92
92
92
9
Bg
92
92
92
92
6.145e+38
0.5
9.298e+38
0.8
1.544e+39
1.4
10
Bg
102
102
102
102
6.001e+38
0.5
8.729e+38
0.8
1.473e+39
1.3
11
Au
104
104
105
104
12
Ag
112
112
112
112
1.157e+39
1.0
6.467e+38
0.6
1.804e+39
1.6
13
Bu
113
113
113
115
14
Ag
116
116
116
116
3.840e+38
0.3
8.896e+37
0.1
4.730e+38
0.4
15
Bg
131
131
131
131
4.538e+38
0.4
7.285e+38
0.6
1.182e+39
1.0
16
Au
132
132
133
132
17
Bu
134
135
134
140
18
Bg
140
140
140
140
4.847e+38
0.4
6.998e+38
0.6
1.184e+39
1.0
19
Au
144
144
144
144
20
Ag
151
151
151
151
7.557e+38
0.7
5.465e+38
0.5
1.302e+39
1.1
21
Bg
154
154
154
154
5.472e+38
0.5
6.192e+38
0.5
1.166e+39
1.0
22
Bg
158
158
158
158
1.801e+38
0.2
2.988e+38
0.3
4.789e+38
0.4
23
Bu
162
164
162
164
24
Ag
164
166
164
164
4.384e+38
0.4
4.107e+38
0.4
8.491e+38
0.7
25
Bg
166
169
166
166
1.707e+38
0.2
2.880e+38
0.3
4.587e+38
0.4
26
Au
170
170
170
170
27
Ag
171
171
171
171
3.764e+39
3.3
1.453e+39
1.3
5.217e+39
4.6
28
Au
177
177
179
177
29
Ag
179
179
179
179
1.474e+39
1.3
1.010e+38
0.1
1.575e+39
1.4
30
Au
181
181
181
181
31
Bu
181
181
183
182
32
Bu
195
195
195
195
33
Ag
198
198
198
198
1.342e+39
1.2
1.517e+39
1.3
2.859e+39
2.5
34
Bg
202
202
202
202
1.766e+39
1.6
1.879e+39
1.7
3.645e+39
3.2
35
Ag
207
207
207
207
7.306e+39
6.4
1.002e+40
8.8
1.733e+40
15.3
36
Bu
208
208
208
209
37
Au
211
211
212
211
38
Au
214
214
216
214
39
Bu
216
225
216
224
40
Ag
227
227
227
227
5.819e+38
0.5
6.325e+38
0.6
1.214e+39
1.1
41
Bg
232
232
232
232
8.608e+38
0.8
1.376e+39
1.2
2.237e+39
2.0
42
Bu
236
238
236
237
43
Au
241
241
241
241
44
Bg
242
242
242
242
2.956e+39
2.6
4.006e+39
3.5
6.961e+39
6.1
45
Ag
243
243
243
243
1.874e+38
0.2
2.102e+38
0.2
3.976e+38
0.4
46
Ag
243
243
243
243
1.639e+39
1.4
1.838e+39
1.6
3.478e+39
3.1
47
Bg
249
249
249
249
1.814e+38
0.2
3.052e+38
0.3
4.865e+38
0.4
48
Ag
252
252
252
252
5.517e+38
0.5
3.096e+38
0.3
8.613e+38
0.8
49
Au
259
259
262
259
50
Bg
262
262
262
262
5.235e+38
0.5
8.608e+38
0.8
1.384e+39
1.2
51
Bu
266
269
266
267
52
Bu
269
289
269
270
53
Bg
289
290
289
289
9.044e+37
0.1
9.609e+37
0.1
1.865e+38
0.2
54
Bu
293
295
293
293
55
Au
295
297
296
295
56
Ag
297
306
297
297
1.911e+39
1.7
4.163e+38
0.4
2.328e+39
2.0
57
Au
311
311
318
311
58
Bu
318
320
320
320
59
Ag
320
320
321
322
1.340e+39
1.2
1.424e+38
0.1
1.482e+39
1.3
60
Bg
327
327
327
327
5.333e+37
0.0
6.870e+37
0.1
1.220e+38
0.1
61
Bg
337
337
337
337
2.833e+38
0.2
4.775e+38
0.4
7.608e+38
0.7
62
Ag
341
341
341
341
9.585e+37
0.1
1.271e+38
0.1
2.230e+38
0.2
63
Bu
343
344
343
343
64
Au
344
344
350
344
65
Au
353
353
354
353
66
Bu
354
355
357
357
67
Ag
357
357
369
369
2.414e+39
2.1
6.029e+38
0.5
3.017e+39
2.7
68
Bg
369
369
383
397
1.242e+38
0.1
2.002e+38
0.2
3.244e+38
0.3
69
Au
403
403
408
403
70
Ag
414
414
414
414
5.379e+38
0.5
3.148e+38
0.3
8.527e+38
0.8
71
Bu
427
441
427
427
72
Bg
441
445
441
441
3.147e+38
0.3
3.877e+38
0.3
7.024e+38
0.6
73
Bu
557
557
557
558
74
Bg
558
558
558
558
4.315e+38
0.4
6.580e+38
0.6
1.090e+39
1.0
75
Au
582
582
595
582
76
Ag
595
595
602
595
2.298e+39
2.0
2.736e+39
2.4
5.034e+39
4.4
77
Bu
633
635
633
636
78
Bg
641
641
641
641
9.200e+38
0.8
1.479e+39
1.3
2.399e+39
2.1
79
Bu
648
648
648
648
80
Au
650
650
651
650
81
Ag
652
652
652
652
5.079e+38
0.4
4.557e+38
0.4
9.636e+38
0.8
82
Au
664
664
672
664
83
Bg
672
672
675
672
4.853e+38
0.4
6.107e+38
0.5
1.096e+39
1.0
84
Ag
676
676
676
676
1.805e+39
1.6
2.167e+39
1.9
3.972e+39
3.5
85
Ag
682
682
682
682
2.092e+38
0.2
3.825e+37
0.0
2.474e+38
0.2
86
Au
683
683
688
683
87
Bu
688
688
694
690
88
Bg
701
701
701
701
3.263e+38
0.3
3.769e+38
0.3
7.032e+38
0.6
89
Au
717
717
726
717
90
Ag
732
732
732
732
2.291e+38
0.2
2.036e+38
0.2
4.327e+38
0.4
91
Bu
732
733
732
735
92
Bg
737
737
737
737
1.222e+38
0.1
1.632e+38
0.1
2.854e+38
0.3
93
Au
739
739
740
739
94
Bg
740
740
745
740
2.700e+38
0.2
3.026e+38
0.3
5.727e+38
0.5
95
Bu
745
745
747
746
96
Ag
748
748
748
748
4.714e+38
0.4
4.426e+38
0.4
9.140e+38
0.8
97
Ag
776
776
776
776
1.348e+39
1.2
1.075e+39
0.9
2.422e+39
2.1
98
Au
782
782
783
782
99
Ag
788
788
788
788
7.610e+38
0.7
3.985e+38
0.4
1.159e+39
1.0
100
Au
788
788
791
788
101
Bu
791
796
792
798
102
Bg
800
800
800
800
7.221e+38
0.6
1.166e+39
1.0
1.888e+39
1.7
103
Bu
804
804
804
817
104
Bg
826
826
826
826
6.204e+37
0.1
6.592e+37
0.1
1.280e+38
0.1
105
Au
841
841
842
841
106
Bu
843
846
843
845
107
Bg
846
847
846
846
6.525e+37
0.1
7.516e+37
0.1
1.404e+38
0.1
108
Ag
847
847
847
847
2.822e+38
0.2
1.424e+38
0.1
4.245e+38
0.4
109
Au
868
868
871
868
110
Bu
877
881
877
879
111
Ag
882
882
882
882
4.440e+38
0.4
2.755e+38
0.2
7.195e+38
0.6
112
Bg
886
886
886
886
2.315e+38
0.2
3.394e+38
0.3
5.710e+38
0.5
113
Au
909
909
912
909
114
Ag
913
913
913
913
2.902e+39
2.6
4.780e+38
0.4
3.380e+39
3.0
115
Bu
926
927
926
926
116
Bg
936
936
936
936
1.069e+38
0.1
1.791e+38
0.2
2.859e+38
0.3
117
Au
1057
1057
1057
1057
118
Ag
1072
1072
1072
1072
7.728e+38
0.7
2.863e+38
0.3
1.059e+39
0.9
119
Bu
1086
1088
1086
1088
120
Ag
1091
1091
1091
1091
3.678e+40
32.4
1.453e+39
1.3
3.823e+40
33.7
121
Bg
1092
1092
1092
1092
5.243e+37
0.0
5.617e+37
0.0
1.086e+38
0.1
122
Au
1092
1092
1092
1092
123
Bu
1097
1101
1097
1098
124
Bg
1102
1102
1102
1102
1.017e+38
0.1
1.226e+38
0.1
2.242e+38
0.2
125
Bu
1387
1387
1387
1401
126
Bg
1401
1401
1401
1408
1.277e+39
1.1
1.944e+39
1.7
3.221e+39
2.8
127
Ag
1408
1408
1408
1434
6.079e+38
0.5
3.879e+38
0.3
9.957e+38
0.9
128
Au
1441
1441
1483
1441
129
Bu
1505
1506
1505
1512
130
Ag
1512
1512
1512
1514
1.474e+39
1.3
2.286e+38
0.2
1.703e+39
1.5
131
Bg
1514
1514
1514
1525
1.479e+38
0.1
2.132e+38
0.2
3.612e+38
0.3
132
Au
1525
1525
1565
1537
133
Bu
1575
1576
1575
1576
134
Au
1576
1582
1580
1577
135
Ag
1582
1583
1582
1582
8.880e+37
0.1
9.150e+37
0.1
1.803e+38
0.2
136
Bg
1585
1585
1585
1585
3.479e+38
0.3
3.744e+38
0.3
7.223e+38
0.6
137
Au
1617
1617
1620
1617
138
Ag
1622
1622
1622
1622
6.208e+38
0.5
3.768e+38
0.3
9.976e+38
0.9
139
Bu
1632
1637
1632
1633
140
Bg
1637
1641
1637
1637
2.294e+37
0.0
3.431e+37
0.0
5.725e+37
0.1
141
Bg
1652
1652
1652
1652
1.963e+38
0.2
2.233e+38
0.2
4.196e+38
0.4
142
Bu
1652
1658
1652
1654
143
Ag
1663
1663
1663
1663
2.349e+39
2.1
5.493e+38
0.5
2.898e+39
2.6
144
Au
1667
1667
1668
1667
145
Ag
2882
2882
2882
2882
8.927e+40
78.6
3.545e+39
3.1
9.282e+40
81.7
146
Bg
2887
2887
2887
2887
9.405e+39
8.3
1.584e+40
13.9
2.524e+40
22.2
147
Bu
2892
2895
2892
2895
148
Au
2895
2896
2943
2903
149
Bu
2993
2993
2993
2996
150
Ag
2996
2996
2996
3002
2.623e+40
23.1
2.392e+40
21.1
5.014e+40
44.2
151
Au
3002
3002
3007
3011
152
Bg
3011
3011
3011
3027
6.403e+39
5.6
6.902e+39
6.1
1.330e+40
11.7
153
Ag
3091
3091
3091
3091
6.551e+40
57.7
1.949e+40
17.2
8.500e+40
74.8
154
Bg
3098
3098
3098
3098
3.162e+39
2.8
5.290e+39
4.7
8.451e+39
7.4
155
Bu
3105
3106
3105
3106
156
Au
3106
3122
3106
3116
157
Ag
3201
3201
3201
3201
9.820e+40
86.5
1.537e+40
13.5
1.136e+41
100.0
158
Bg
3205
3205
3205
3205
3.054e+39
2.7
3.246e+39
2.9
6.300e+39
5.5
159
Bu
3222
3230
3222
3253
160
Au
3253
3253
3257
3255
161
Bu
3284
3286
3284
3286
162
Ag
3286
3296
3286
3296
2.520e+40
22.2
4.324e+39
3.8
2.952e+40
26.0
163
Au
3296
3296
3296
3296
164
Bg
3296
3301
3297
3302
1.234e+39
1.1
1.588e+39
1.4
2.822e+39
2.5
165
Ag
3374
3374
3374
3374
2.341e+40
20.6
1.608e+40
14.2
3.949e+40
34.8
166
Au
3378
3378
3378
3378
167
Bu
3379
3392
3379
3393
168
Bg
3393
3393
3393
3400
4.376e+38
0.4
4.939e+38
0.4
9.314e+38
0.8
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.