-    LANSFORDITE     -    MgCO35H2O

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:  14  P2_1/c 
Lattice parameters (Å):  7.3640  7.6320  12.4880 
Angles (°):  90  102.67  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  6.9912  7.3864  12.2055 
Angles (°):  90  102.88  90 

Cell contents: 

Number of atoms:  80 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0000  0.0000  0.0000 
Mg:  0.5000  0.0000  0.5000 
C:  0.6663  0.2547  0.1994 
O:  0.4920  0.2247  0.2142 
O:  0.6910  0.3572  0.1209 
O:  0.8126  0.1776  0.2643 
O:  0.2930  0.0341  0.5923 
O:  0.4253  0.2360  0.4119 
O:  0.9885  0.2572  0.0427 
O:  0.0840  0.0931  0.8551 
O:  0.2908  0.9848  0.0725 
H:  0.3649  0.1290  0.6475 
H:  0.7507  0.0625  0.3587 
H:  0.4485  0.2174  0.3335 
H:  0.7049  0.6994  0.6001 
H:  0.0997  0.1543  0.5552 
H:  0.8810  0.1925  0.5762 
H:  0.9824  0.1807  0.8135 
H:  0.8961  0.0064  0.1966 
H:  0.3894  0.8906  0.0653 
H:  0.3622  0.0752  0.1262 
Mg:  0.0000  0.5000  0.5000 
Mg:  0.5000  0.5000  0.0000 
C:  0.3337  0.7547  0.3006 
O:  0.5080  0.7247  0.2858 
O:  0.3090  0.8572  0.3791 
O:  0.1874  0.6776  0.2357 
O:  0.7070  0.5341  0.9077 
O:  0.5747  0.7360  0.0881 
O:  0.0115  0.7572  0.4573 
O:  0.9160  0.5931  0.6449 
O:  0.7092  0.4848  0.4275 
H:  0.6351  0.6290  0.8525 
H:  0.2493  0.5625  0.1413 
H:  0.5515  0.7174  0.1665 
H:  0.2951  0.1994  0.8999 
H:  0.9003  0.6543  0.9448 
H:  0.1190  0.6925  0.9238 
H:  0.0176  0.6807  0.6865 
H:  0.1039  0.5064  0.3034 
H:  0.6106  0.3906  0.4347 
H:  0.6378  0.5752  0.3738 
C:  0.3337  0.7453  0.8006 
O:  0.5080  0.7753  0.7858 
O:  0.3090  0.6428  0.8791 
O:  0.1874  0.8224  0.7357 
O:  0.7070  0.9659  0.4077 
O:  0.5747  0.7640  0.5881 
O:  0.0115  0.7428  0.9573 
O:  0.9160  0.9069  0.1449 
O:  0.7092  0.0152  0.9275 
H:  0.6351  0.8710  0.3525 
H:  0.2493  0.9375  0.6413 
H:  0.5515  0.7826  0.6665 
H:  0.2951  0.3006  0.3999 
H:  0.9003  0.8457  0.4448 
H:  0.1190  0.8075  0.4238 
H:  0.0176  0.8193  0.1865 
H:  0.1039  0.9936  0.8034 
H:  0.6106  0.1094  0.9347 
H:  0.6378  0.9248  0.8738 
C:  0.6663  0.2453  0.6994 
O:  0.4920  0.2753  0.7142 
O:  0.6910  0.1428  0.6209 
O:  0.8126  0.3224  0.7643 
O:  0.2930  0.4659  0.0923 
O:  0.4253  0.2640  0.9119 
O:  0.9885  0.2428  0.5427 
O:  0.0840  0.4069  0.3551 
O:  0.2908  0.5152  0.5725 
H:  0.3649  0.3710  0.1475 
H:  0.7507  0.4375  0.8587 
H:  0.4485  0.2826  0.8335 
H:  0.7049  0.8006  0.1001 
H:  0.0997  0.3457  0.0552 
H:  0.8810  0.3075  0.0762 
H:  0.9824  0.3193  0.3135 
H:  0.8961  0.4936  0.6966 
H:  0.3894  0.6094  0.5653 
H:  0.3622  0.4248  0.6262 
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
Au
75
75
75
75
5
Ag
78
78
78
78
6
Ag
78
78
78
79
1.392e+39
1.3
1.346e+38
0.1
1.526e+39
1.4
7
Bg
86
86
86
86
3.829e+38
0.4
4.259e+38
0.4
8.088e+38
0.7
8
Bu
87
87
87
89
9
Au
94
94
94
94
10
Ag
105
105
105
105
3.935e+38
0.4
3.797e+38
0.3
7.732e+38
0.7
11
Ag
105
105
105
105
1.030e+39
0.9
8.397e+38
0.8
1.869e+39
1.7
12
Au
113
113
113
113
13
Bg
116
116
116
116
2.086e+38
0.2
3.024e+38
0.3
5.110e+38
0.5
14
Bu
116
116
116
116
15
Ag
120
120
120
120
5.706e+38
0.5
3.356e+38
0.3
9.062e+38
0.8
16
Au
123
123
123
123
17
Au
130
130
130
130
18
Bg
132
132
132
132
1.096e+38
0.1
1.287e+38
0.1
2.383e+38
0.2
19
Ag
136
136
136
136
3.769e+38
0.3
1.348e+38
0.1
5.118e+38
0.5
20
Au
138
138
138
138
21
Bg
146
146
146
146
8.981e+37
0.1
1.235e+38
0.1
2.133e+38
0.2
22
Ag
148
148
148
148
1.225e+39
1.1
8.160e+38
0.8
2.041e+39
1.9
23
Bu
149
150
149
149
24
Bu
158
159
158
158
25
Bu
166
167
166
166
26
Au
169
169
169
169
27
Bg
169
169
169
169
1.276e+39
1.2
1.551e+39
1.4
2.827e+39
2.6
28
Ag
176
176
176
176
8.219e+38
0.8
7.581e+38
0.7
1.580e+39
1.5
29
Au
178
178
179
178
30
Ag
179
179
180
179
1.653e+39
1.5
1.796e+39
1.7
3.449e+39
3.2
31
Bu
180
180
180
181
32
Au
188
188
189
188
33
Bg
189
189
197
189
8.040e+38
0.7
1.069e+39
1.0
1.873e+39
1.7
34
Ag
202
202
202
202
3.432e+39
3.2
1.513e+39
1.4
4.945e+39
4.6
35
Ag
202
202
203
202
1.783e+38
0.2
7.813e+37
0.1
2.565e+38
0.2
36
Bg
203
203
203
203
2.979e+38
0.3
4.811e+38
0.4
7.790e+38
0.7
37
Bu
211
212
211
212
38
Ag
216
216
216
216
6.436e+38
0.6
4.286e+38
0.4
1.072e+39
1.0
39
Bu
217
217
217
218
40
Bg
218
218
218
221
9.544e+37
0.1
1.031e+38
0.1
1.986e+38
0.2
41
Au
224
224
224
224
42
Au
224
226
224
228
43
Ag
228
228
228
228
1.835e+38
0.2
1.459e+38
0.1
3.294e+38
0.3
44
Bg
229
229
229
229
45
Bu
230
230
230
238
46
Au
253
253
254
253
47
Ag
255
255
255
255
1.061e+39
1.0
3.509e+38
0.3
1.412e+39
1.3
48
Bu
261
262
261
262
49
Au
262
264
262
264
50
Bg
264
271
264
265
8.717e+37
0.1
1.278e+38
0.1
2.150e+38
0.2
51
Bu
273
275
273
273
52
Au
275
279
276
275
53
Au
284
284
286
284
54
Ag
286
286
288
286
8.203e+38
0.8
8.957e+38
0.8
1.716e+39
1.6
55
Bu
290
291
290
290
56
Bg
291
291
291
291
1.359e+39
1.3
1.531e+39
1.4
2.890e+39
2.7
57
Au
298
298
298
298
58
Ag
298
298
301
298
1.893e+39
1.7
8.343e+38
0.8
2.728e+39
2.5
59
Bu
310
311
310
312
60
Ag
312
312
312
314
4.658e+39
4.3
4.485e+39
4.1
9.143e+39
8.4
61
Bu
314
314
314
315
62
Bg
315
315
315
321
2.057e+38
0.2
2.828e+38
0.3
4.885e+38
0.5
63
Au
321
321
322
322
64
Bg
322
322
322
322
1.044e+39
1.0
1.436e+39
1.3
2.480e+39
2.3
65
Ag
322
322
322
322
2.684e+39
2.5
2.841e+38
0.3
2.968e+39
2.7
66
Au
325
325
327
325
67
Bu
327
330
328
336
68
Bg
337
337
337
337
3.727e+38
0.3
4.804e+38
0.4
8.531e+38
0.8
69
Ag
340
340
340
340
1.395e+39
1.3
1.610e+39
1.5
3.005e+39
2.8
70
Bu
342
346
342
343
71
Au
346
347
346
346
72
Bg
347
355
347
347
6.817e+38
0.6
8.660e+38
0.8
1.548e+39
1.4
73
Au
355
358
360
355
74
Ag
360
360
362
360
8.971e+38
0.8
1.945e+38
0.2
1.092e+39
1.0
75
Bu
362
362
366
364
76
Au
374
374
376
374
77
Bg
376
376
378
376
4.112e+36
0.0
5.653e+36
0.0
9.765e+36
0.0
78
Bg
378
378
380
378
5.042e+38
0.5
5.877e+38
0.5
1.092e+39
1.0
79
Ag
380
380
384
380
1.084e+39
1.0
1.503e+38
0.1
1.235e+39
1.1
80
Bu
384
388
384
393
81
Bg
393
393
393
395
4.985e+38
0.5
5.939e+38
0.5
1.092e+39
1.0
82
Ag
395
395
395
397
1.273e+39
1.2
4.245e+38
0.4
1.698e+39
1.6
83
Ag
400
400
400
400
7.413e+38
0.7
7.455e+38
0.7
1.487e+39
1.4
84
Au
403
403
404
403
85
Bg
405
405
405
405
2.990e+38
0.3
4.241e+38
0.4
7.231e+38
0.7
86
Bu
415
417
415
416
87
Bg
443
443
443
443
1.346e+38
0.1
2.226e+38
0.2
3.573e+38
0.3
88
Ag
446
446
446
446
2.219e+39
2.0
7.927e+37
0.1
2.298e+39
2.1
89
Au
449
449
454
449
90
Bu
454
456
458
455
91
Bu
467
470
467
467
92
Au
470
470
471
470
93
Bu
471
474
471
471
94
Au
474
475
477
474
95
Bu
543
544
543
543
96
Au
544
544
545
544
97
Au
665
665
665
665
98
Bg
670
670
670
670
4.323e+38
0.4
6.977e+38
0.6
1.130e+39
1.0
99
Ag
676
676
676
676
9.327e+38
0.9
1.107e+39
1.0
2.040e+39
1.9
100
Bu
682
683
682
685
101
Ag
686
686
686
686
6.773e+38
0.6
5.618e+38
0.5
1.239e+39
1.1
102
Ag
690
690
690
690
3.412e+38
0.3
2.039e+38
0.2
5.452e+38
0.5
103
Bu
692
693
692
693
104
Au
693
695
693
694
105
Bu
699
701
699
701
106
Bg
701
702
701
702
7.721e+38
0.7
8.210e+38
0.8
1.593e+39
1.5
107
Bg
702
702
702
704
3.656e+37
0.0
3.940e+37
0.0
7.596e+37
0.1
108
Au
706
706
708
706
109
Ag
710
710
710
710
8.370e+38
0.8
1.029e+39
0.9
1.866e+39
1.7
110
Au
711
711
713
711
111
Bu
713
713
717
715
112
Bg
717
717
723
717
3.070e+38
0.3
5.035e+38
0.5
8.105e+38
0.7
113
Bg
742
742
742
742
7.595e+38
0.7
8.322e+38
0.8
1.592e+39
1.5
114
Bu
747
747
747
748
115
Ag
748
748
748
749
1.019e+39
0.9
7.655e+38
0.7
1.784e+39
1.6
116
Au
753
753
757
753
117
Bg
763
763
763
763
6.604e+38
0.6
1.032e+39
1.0
1.692e+39
1.6
118
Ag
769
769
769
769
1.067e+38
0.1
1.025e+38
0.1
2.092e+38
0.2
119
Bu
771
771
771
774
120
Bu
774
775
774
775
121
Bg
775
778
775
778
3.783e+38
0.3
5.872e+38
0.5
9.655e+38
0.9
122
Au
778
778
779
780
123
Ag
782
782
782
782
8.953e+38
0.8
6.856e+38
0.6
1.581e+39
1.5
124
Au
789
789
789
789
125
Au
803
803
803
803
126
Bu
803
803
803
804
127
Ag
809
809
809
809
3.926e+38
0.4
2.917e+38
0.3
6.842e+38
0.6
128
Bg
813
813
813
813
6.637e+37
0.1
7.057e+37
0.1
1.369e+38
0.1
129
Bu
828
828
828
830
130
Ag
830
830
830
833
2.396e+38
0.2
1.423e+38
0.1
3.819e+38
0.4
131
Bg
834
834
834
834
8.091e+37
0.1
1.365e+38
0.1
2.174e+38
0.2
132
Au
835
835
835
835
133
Bu
843
849
843
859
134
Bg
859
859
859
860
2.014e+38
0.2
2.178e+38
0.2
4.193e+38
0.4
135
Ag
860
860
860
860
1.078e+39
1.0
8.195e+37
0.1
1.160e+39
1.1
136
Au
860
860
863
865
137
Bg
865
865
865
865
4.276e+38
0.4
4.598e+38
0.4
8.874e+38
0.8
138
Au
868
868
868
868
139
Au
868
868
868
868
140
Ag
875
875
875
875
1.587e+39
1.5
7.562e+38
0.7
2.343e+39
2.2
141
Au
878
878
892
878
142
Bu
892
893
893
900
143
Ag
907
907
907
907
3.464e+39
3.2
7.833e+38
0.7
4.248e+39
3.9
144
Bg
913
913
913
913
1.824e+38
0.2
1.971e+38
0.2
3.795e+38
0.3
145
Ag
929
929
929
929
5.080e+38
0.5
3.588e+38
0.3
8.668e+38
0.8
146
Bg
931
931
931
931
2.311e+38
0.2
3.060e+38
0.3
5.372e+38
0.5
147
Bu
936
941
936
938
148
Ag
941
945
941
941
6.549e+38
0.6
1.880e+38
0.2
8.430e+38
0.8
149
Au
945
946
947
945
150
Au
952
952
952
952
151
Bu
953
953
953
953
152
Bg
953
976
953
954
2.500e+38
0.2
3.319e+38
0.3
5.819e+38
0.5
153
Au
1032
1032
1034
1032
154
Bu
1038
1043
1038
1043
155
Ag
1045
1045
1045
1045
9.080e+38
0.8
5.420e+38
0.5
1.450e+39
1.3
156
Bg
1060
1060
1060
1060
4.131e+38
0.4
6.200e+38
0.6
1.033e+39
1.0
157
Bu
1075
1075
1075
1075
158
Bg
1076
1076
1076
1076
1.087e+38
0.1
1.786e+38
0.2
2.873e+38
0.3
159
Bu
1078
1078
1078
1078
160
Ag
1078
1078
1078
1078
8.754e+38
0.8
8.682e+36
0.0
8.841e+38
0.8
161
Ag
1078
1081
1080
1078
2.118e+40
19.5
2.101e+38
0.2
2.139e+40
19.7
162
Bg
1087
1087
1087
1087
2.373e+38
0.2
2.550e+38
0.2
4.923e+38
0.5
163
Au
1090
1090
1092
1090
164
Ag
1099
1099
1099
1099
2.457e+39
2.3
4.047e+37
0.0
2.497e+39
2.3
165
Ag
1110
1110
1110
1110
2.464e+39
2.3
1.098e+37
0.0
2.475e+39
2.3
166
Au
1116
1116
1121
1116
167
Bg
1121
1121
1128
1121
2.447e+36
0.0
4.129e+36
0.0
6.577e+36
0.0
168
Bu
1129
1131
1129
1130
169
Au
1190
1190
1191
1190
170
Ag
1192
1192
1192
1192
6.526e+38
0.6
1.530e+38
0.1
8.056e+38
0.7
171
Bu
1194
1196
1194
1194
172
Bg
1196
1198
1196
1196
2.835e+38
0.3
3.017e+38
0.3
5.852e+38
0.5
173
Ag
1388
1388
1388
1388
6.144e+38
0.6
5.709e+38
0.5
1.185e+39
1.1
174
Au
1391
1391
1393
1391
175
Bg
1393
1393
1399
1393
4.547e+37
0.0
6.833e+37
0.1
1.138e+38
0.1
176
Bu
1399
1458
1400
1401
177
Ag
1481
1481
1481
1481
9.775e+38
0.9
6.575e+38
0.6
1.635e+39
1.5
178
Bu
1493
1493
1493
1493
179
Au
1493
1502
1513
1516
180
Bg
1516
1516
1516
1519
1.642e+38
0.2
2.444e+38
0.2
4.087e+38
0.4
181
Ag
1585
1585
1585
1585
3.200e+38
0.3
3.929e+38
0.4
7.129e+38
0.7
182
Au
1587
1587
1587
1587
183
Bu
1588
1588
1588
1588
184
Bg
1591
1591
1591
1591
1.617e+39
1.5
2.099e+39
1.9
3.716e+39
3.4
185
Bu
1595
1595
1595
1596
186
Ag
1596
1596
1596
1597
1.566e+39
1.4
1.589e+39
1.5
3.154e+39
2.9
187
Au
1597
1597
1597
1603
188
Bg
1603
1603
1603
1610
3.842e+37
0.0
4.696e+37
0.0
8.538e+37
0.1
189
Ag
1628
1628
1628
1628
2.205e+38
0.2
2.447e+38
0.2
4.652e+38
0.4
190
Bg
1631
1631
1631
1631
191
Bg
1631
1632
1631
1633
7.710e+37
0.1
1.173e+38
0.1
1.943e+38
0.2
192
Au
1635
1635
1635
1635
193
Ag
1638
1638
1638
1638
5.906e+38
0.5
4.517e+38
0.4
1.042e+39
1.0
194
Bg
1639
1639
1639
1639
2.041e+38
0.2
3.418e+38
0.3
5.459e+38
0.5
195
Au
1642
1642
1643
1642
196
Bu
1643
1643
1644
1643
197
Bu
1649
1654
1649
1653
198
Au
1654
1662
1654
1654
199
Bg
1662
1662
1662
1662
3.128e+38
0.3
4.964e+38
0.5
8.093e+38
0.7
200
Ag
1666
1666
1666
1666
4.391e+38
0.4
1.298e+38
0.1
5.689e+38
0.5
201
Au
2632
2632
2635
2632
202
Ag
2635
2635
2649
2635
2.066e+40
19.0
2.354e+40
21.7
4.420e+40
40.7
203
Bu
2649
2656
2656
2656
204
Bg
2656
2664
2662
2659
2.070e+40
19.1
2.473e+40
22.8
4.543e+40
41.9
205
Bu
2746
2747
2746
2747
206
Ag
2747
2750
2747
2755
1.170e+40
10.8
2.501e+39
2.3
1.420e+40
13.1
207
Au
2755
2755
2761
2761
208
Bg
2761
2761
2773
2766
4.254e+39
3.9
5.750e+39
5.3
1.000e+40
9.2
209
Bg
2825
2825
2825
2825
210
Bg
2825
2826
2825
2825
2.328e+39
2.1
2.653e+39
2.4
4.981e+39
4.6
211
Ag
2826
2829
2826
2826
1.928e+40
17.8
2.056e+40
18.9
3.983e+40
36.7
212
Au
2829
2875
2836
2829
213
Ag
2884
2884
2884
2884
1.051e+41
96.9
3.411e+39
3.1
1.085e+41
100.0
214
Au
2886
2886
2896
2886
215
Bu
2896
2902
2897
2946
216
Bg
2946
2946
2946
2948
8.394e+38
0.8
1.001e+39
0.9
1.840e+39
1.7
217
Ag
2956
2956
2956
2956
4.943e+40
45.6
4.907e+39
4.5
5.434e+40
50.1
218
Au
2962
2962
2991
2962
219
Bu
3005
3017
3005
3024
220
Bg
3024
3024
3024
3026
6.614e+39
6.1
8.524e+39
7.9
1.514e+40
14.0
221
Ag
3026
3026
3026
3035
2.969e+40
27.4
1.156e+40
10.7
4.124e+40
38.0
222
Bg
3035
3035
3035
3035
9.646e+39
8.9
1.176e+40
10.8
2.141e+40
19.7
223
Au
3038
3038
3038
3038
224
Bu
3039
3061
3039
3039
225
Bg
3071
3071
3071
3071
1.235e+40
11.4
1.646e+40
15.2
2.881e+40
26.5
226
Ag
3071
3071
3071
3071
8.906e+39
8.2
3.634e+39
3.3
1.254e+40
11.6
227
Bu
3090
3090
3090
3090
228
Bu
3090
3106
3105
3090
229
Ag
3140
3140
3140
3140
1.543e+40
14.2
5.807e+39
5.4
2.124e+40
19.6
230
Bg
3147
3147
3147
3147
2.580e+39
2.4
4.354e+39
4.0
6.934e+39
6.4
231
Au
3151
3151
3154
3151
232
Bu
3161
3174
3161
3161
233
Bu
3177
3179
3177
3179
234
Au
3179
3184
3184
3179
235
Ag
3184
3189
3189
3184
1.128e+40
10.4
2.360e+39
2.2
1.364e+40
12.6
236
Bg
3189
3227
3199
3189
1.108e+40
10.2
1.475e+40
13.6
2.582e+40
23.8
237
Au
3247
3247
3248
3247
238
Ag
3248
3248
3258
3248
8.527e+40
78.6
3.185e+39
2.9
8.846e+40
81.5
239
Bu
3258
3267
3269
3269
240
Bg
3269
3269
3282
3269
5.893e+39
5.4
6.920e+39
6.4
1.281e+40
11.8
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.