-    LANSFORDITE     -    MgCO35H2O

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:  14  P2_1/c 
Lattice parameters (Å):  7.3640  7.6320  12.4880 
Angles (°):  90  101.75  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  7.1983  7.6871  12.6926 
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:  0.6578  0.2465  0.1920 
O:  0.4870  0.2227  0.2076 
O:  0.6817  0.3394  0.1127 
O:  0.7979  0.1753  0.2559 
O:  0.2958  0.0402  0.5939 
O:  0.4275  0.2235  0.4041 
O:  0.9899  0.2464  0.0489 
O:  0.0790  0.0972  0.8569 
O:  0.2869  0.9851  0.0687 
H:  0.3667  0.1346  0.6445 
H:  0.7390  0.0517  0.3566 
H:  0.4494  0.2105  0.3279 
H:  0.6963  0.7144  0.6039 
H:  0.0940  0.1660  0.5601 
H:  0.8788  0.2064  0.5770 
H:  0.9795  0.1754  0.8145 
H:  0.8953  0.9993  0.1905 
H:  0.3772  0.8888  0.0662 
H:  0.3564  0.0713  0.1205 
Mg:  0.0000  0.5000  0.5000 
Mg:  0.5000  0.5000  0.0000 
C:  0.3422  0.7465  0.3080 
O:  0.5130  0.7227  0.2924 
O:  0.3183  0.8394  0.3873 
O:  0.2021  0.6753  0.2441 
O:  0.7042  0.5402  0.9061 
O:  0.5725  0.7235  0.0959 
O:  0.0101  0.7464  0.4511 
O:  0.9210  0.5972  0.6431 
O:  0.7131  0.4851  0.4313 
H:  0.6333  0.6346  0.8555 
H:  0.2610  0.5517  0.1434 
H:  0.5506  0.7105  0.1721 
H:  0.3037  0.2144  0.8961 
H:  0.9060  0.6660  0.9399 
H:  0.1212  0.7064  0.9230 
H:  0.0205  0.6754  0.6855 
H:  0.1047  0.4993  0.3095 
H:  0.6228  0.3888  0.4338 
H:  0.6436  0.5713  0.3795 
C:  0.3422  0.7535  0.8080 
O:  0.5130  0.7773  0.7924 
O:  0.3183  0.6606  0.8873 
O:  0.2021  0.8247  0.7441 
O:  0.7042  0.9598  0.4061 
O:  0.5725  0.7765  0.5959 
O:  0.0101  0.7536  0.9511 
O:  0.9210  0.9028  0.1431 
O:  0.7131  0.0149  0.9313 
H:  0.6333  0.8654  0.3555 
H:  0.2610  0.9483  0.6434 
H:  0.5506  0.7895  0.6721 
H:  0.3037  0.2856  0.3961 
H:  0.9060  0.8340  0.4399 
H:  0.1212  0.7936  0.4230 
H:  0.0205  0.8246  0.1855 
H:  0.1047  0.0007  0.8095 
H:  0.6228  0.1112  0.9338 
H:  0.6436  0.9287  0.8795 
C:  0.6578  0.2535  0.6920 
O:  0.4870  0.2773  0.7076 
O:  0.6817  0.1606  0.6127 
O:  0.7979  0.3247  0.7559 
O:  0.2958  0.4598  0.0939 
O:  0.4275  0.2765  0.9041 
O:  0.9899  0.2536  0.5489 
O:  0.0790  0.4028  0.3569 
O:  0.2869  0.5149  0.5687 
H:  0.3667  0.3654  0.1445 
H:  0.7390  0.4483  0.8566 
H:  0.4494  0.2895  0.8279 
H:  0.6963  0.7856  0.1039 
H:  0.0940  0.3340  0.0601 
H:  0.8788  0.2936  0.0770 
H:  0.9795  0.3246  0.3145 
H:  0.8953  0.5007  0.6905 
H:  0.3772  0.6112  0.5662 
H:  0.3564  0.4287  0.6205 
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
66
66
67
66
5
Bu
69
70
69
69
6
Ag
78
78
78
78
6.199e+38
0.6
2.244e+38
0.2
8.443e+38
0.9
7
Bg
79
79
79
79
3.955e+38
0.4
4.537e+38
0.5
8.492e+38
0.9
8
Au
87
87
87
87
9
Bu
93
94
93
94
10
Bg
99
99
99
99
9.153e+37
0.1
1.509e+38
0.2
2.424e+38
0.2
11
Ag
101
101
101
101
1.819e+39
1.9
1.857e+39
1.9
3.676e+39
3.8
12
Ag
107
107
107
107
1.205e+38
0.1
9.506e+37
0.1
2.155e+38
0.2
13
Bg
113
113
113
113
14
Bg
113
114
113
113
4.179e+38
0.4
6.274e+38
0.6
1.045e+39
1.1
15
Au
114
114
114
114
16
Bg
121
121
121
121
2.289e+37
0.0
3.147e+37
0.0
5.436e+37
0.1
17
Bg
121
121
121
121
3.418e+38
0.3
4.874e+38
0.5
8.292e+38
0.8
18
Au
126
126
127
126
19
Ag
127
127
127
127
1.402e+39
1.4
8.585e+38
0.9
2.261e+39
2.3
20
Ag
133
133
133
133
4.000e+38
0.4
1.353e+38
0.1
5.352e+38
0.5
21
Au
133
133
135
133
22
Bu
139
139
139
141
23
Bg
141
141
141
141
3.294e+36
0.0
4.529e+36
0.0
7.822e+36
0.0
24
Bu
148
149
148
148
25
Au
151
151
152
151
26
Bu
152
153
155
152
27
Au
155
155
156
155
28
Bu
156
156
156
156
29
Ag
156
156
157
156
1.668e+39
1.7
7.976e+38
0.8
2.466e+39
2.5
30
Bg
157
157
160
157
3.005e+39
3.1
3.793e+39
3.9
6.798e+39
6.9
31
Ag
160
160
161
160
2.464e+39
2.5
3.237e+39
3.3
5.700e+39
5.8
32
Au
162
162
166
162
33
Bg
166
166
171
166
3.241e+38
0.3
3.567e+38
0.4
6.808e+38
0.7
34
Bu
172
174
172
176
35
Bg
177
177
177
177
9.321e+37
0.1
1.538e+38
0.2
2.470e+38
0.3
36
Ag
182
182
182
182
1.875e+39
1.9
1.997e+39
2.0
3.872e+39
4.0
37
Au
185
185
186
185
38
Bu
186
187
186
190
39
Bg
190
190
190
193
6.577e+38
0.7
1.078e+39
1.1
1.736e+39
1.8
40
Ag
193
193
193
194
2.888e+39
3.0
1.547e+39
1.6
4.435e+39
4.5
41
Au
194
194
194
195
42
Ag
195
195
195
196
1.150e+39
1.2
9.058e+38
0.9
2.056e+39
2.1
43
Bu
200
200
200
200
44
Bu
200
200
200
200
45
Bg
200
202
200
201
1.922e+38
0.2
2.095e+38
0.2
4.017e+38
0.4
46
Bu
206
206
206
207
47
Au
209
209
209
209
48
Bu
212
214
212
212
49
Bg
214
216
214
214
2.006e+38
0.2
2.132e+38
0.2
4.138e+38
0.4
50
Ag
216
219
216
216
2.050e+39
2.1
2.227e+39
2.3
4.277e+39
4.4
51
Ag
219
222
219
219
2.160e+39
2.2
2.714e+38
0.3
2.431e+39
2.5
52
Ag
229
229
229
229
2.371e+39
2.4
1.707e+39
1.7
4.077e+39
4.2
53
Bu
230
231
230
231
54
Au
231
231
231
231
55
Bg
231
231
231
232
3.395e+39
3.5
3.781e+39
3.9
7.176e+39
7.3
56
Au
232
232
234
232
57
Bu
236
242
236
236
58
Au
242
242
248
242
59
Bg
248
248
250
248
3.997e+38
0.4
5.496e+38
0.6
9.493e+38
1.0
60
Bu
253
253
253
254
61
Ag
254
254
254
262
2.447e+39
2.5
1.461e+39
1.5
3.909e+39
4.0
62
Bu
263
263
263
264
63
Ag
264
264
264
267
4.823e+38
0.5
3.074e+38
0.3
7.897e+38
0.8
64
Au
267
267
268
268
65
Bg
268
268
270
274
1.020e+39
1.0
1.173e+39
1.2
2.194e+39
2.2
66
Bg
278
278
278
278
4.283e+38
0.4
7.034e+38
0.7
1.132e+39
1.2
67
Au
280
280
283
280
68
Bu
283
283
286
286
69
Ag
286
286
286
288
1.849e+39
1.9
2.390e+39
2.4
4.239e+39
4.3
70
Au
291
291
291
291
71
Bu
291
292
291
292
72
Bg
292
296
292
298
2.815e+38
0.3
4.400e+38
0.4
7.215e+38
0.7
73
Bu
298
301
298
299
74
Bg
301
304
301
301
7.911e+37
0.1
8.407e+37
0.1
1.632e+38
0.2
75
Au
304
312
304
304
76
Ag
315
315
315
315
4.080e+39
4.2
4.403e+37
0.0
4.124e+39
4.2
77
Ag
318
318
318
318
3.911e+38
0.4
2.907e+38
0.3
6.817e+38
0.7
78
Au
325
325
327
325
79
Bg
327
327
338
327
2.356e+38
0.2
3.927e+38
0.4
6.283e+38
0.6
80
Bu
338
339
338
340
81
Ag
340
340
340
343
4.430e+38
0.5
2.082e+38
0.2
6.511e+38
0.7
82
Bg
343
343
343
347
4.917e+38
0.5
5.798e+38
0.6
1.072e+39
1.1
83
Ag
347
347
347
352
3.375e+39
3.4
1.752e+38
0.2
3.551e+39
3.6
84
Au
352
352
357
352
85
Bu
357
357
357
357
86
Bu
357
357
357
358
3.888e+37
0.0
5.644e+37
0.1
9.532e+37
0.1
87
Bu
383
388
383
383
88
Au
388
391
394
388
89
Bg
396
396
396
396
7.460e+37
0.1
1.248e+38
0.1
1.994e+38
0.2
90
Ag
397
397
397
397
1.996e+39
2.0
1.271e+38
0.1
2.123e+39
2.2
91
Au
399
399
399
399
92
Bu
405
405
405
405
93
Bu
411
415
411
411
94
Au
415
416
416
415
95
Bu
504
505
504
504
96
Au
505
505
508
505
97
Au
624
624
625
624
98
Bu
626
626
626
628
99
Ag
641
641
641
641
2.817e+38
0.3
2.618e+38
0.3
5.435e+38
0.6
100
Bg
642
642
642
642
1.592e+38
0.2
1.884e+38
0.2
3.476e+38
0.4
101
Ag
671
671
671
671
4.942e+38
0.5
3.727e+38
0.4
8.669e+38
0.9
102
Au
673
673
673
673
103
Bu
674
674
674
674
104
Bu
674
674
674
678
4.085e+38
0.4
5.989e+38
0.6
1.007e+39
1.0
105
Ag
678
678
678
680
2.476e+38
0.3
2.235e+38
0.2
4.711e+38
0.5
106
Au
680
680
681
680
107
Bu
682
683
682
683
108
Bg
683
688
683
683
2.079e+38
0.2
2.400e+38
0.2
4.479e+38
0.5
109
Ag
688
688
688
688
8.042e+38
0.8
1.030e+39
1.1
1.834e+39
1.9
110
Bg
698
698
698
698
2.328e+38
0.2
3.586e+38
0.4
5.914e+38
0.6
111
Au
699
699
702
699
112
Bu
702
703
703
703
113
Bu
718
720
718
721
114
Au
727
727
727
727
115
Bu
727
728
728
728
116
Bg
728
728
732
733
7.493e+38
0.8
8.121e+38
0.8
1.561e+39
1.6
117
Ag
733
733
733
733
8.293e+38
0.8
5.790e+38
0.6
1.408e+39
1.4
118
Bg
735
735
735
735
4.836e+38
0.5
7.802e+38
0.8
1.264e+39
1.3
119
Au
744
744
744
744
5.578e+37
0.1
8.456e+37
0.1
1.403e+38
0.1
120
Au
744
744
745
744
121
Ag
746
746
746
746
2.009e+38
0.2
1.510e+38
0.2
3.518e+38
0.4
122
Ag
750
750
750
750
7.324e+38
0.7
5.184e+38
0.5
1.251e+39
1.3
123
Bu
753
754
753
761
124
Au
768
768
768
768
125
Au
775
775
775
775
126
Ag
779
779
779
779
5.739e+38
0.6
4.436e+38
0.5
1.017e+39
1.0
127
Bu
786
788
786
787
128
Bg
797
797
797
797
1.095e+38
0.1
1.838e+38
0.2
2.932e+38
0.3
129
Bu
806
806
806
813
130
Bg
813
813
813
815
6.108e+38
0.6
6.491e+38
0.7
1.260e+39
1.3
131
Au
815
815
815
815
132
Ag
815
815
818
818
1.156e+39
1.2
3.895e+38
0.4
1.546e+39
1.6
133
Ag
827
827
827
827
5.002e+38
0.5
3.880e+37
0.0
5.390e+38
0.6
134
Bg
828
828
828
828
2.987e+37
0.0
3.178e+37
0.0
6.166e+37
0.1
135
Bu
843
843
843
843
136
Au
846
846
854
846
137
Bu
854
854
854
854
138
Au
854
854
856
856
139
Bg
856
856
858
858
8.004e+37
0.1
1.195e+38
0.1
1.995e+38
0.2
140
Ag
858
858
860
859
8.603e+38
0.9
6.235e+38
0.6
1.484e+39
1.5
141
Au
860
860
861
860
142
Ag
871
871
871
871
2.223e+38
0.2
1.989e+38
0.2
4.212e+38
0.4
143
Bu
874
874
874
875
144
Bg
875
875
875
881
4.483e+38
0.5
4.837e+38
0.5
9.320e+38
1.0
145
Bu
886
894
886
887
146
Au
894
905
897
894
147
Ag
905
912
905
905
1.122e+39
1.1
2.630e+38
0.3
1.385e+39
1.4
148
Bg
912
915
912
912
1.850e+36
0.0
2.543e+36
0.0
4.393e+36
0.0
149
Bg
915
916
915
915
2.436e+38
0.2
4.024e+38
0.4
6.460e+38
0.7
150
Ag
916
918
916
916
1.852e+39
1.9
3.131e+38
0.3
2.166e+39
2.2
151
Au
931
931
931
931
152
Bu
931
934
932
932
153
Bu
958
958
958
958
154
Au
969
969
969
969
155
Bg
975
975
975
975
8.325e+37
0.1
1.073e+38
0.1
1.906e+38
0.2
156
Ag
980
980
980
980
3.153e+38
0.3
2.747e+38
0.3
5.900e+38
0.6
157
Ag
994
994
994
994
8.696e+38
0.9
4.176e+38
0.4
1.287e+39
1.3
158
Au
997
997
1006
997
159
Bu
1006
1009
1008
1008
160
Bg
1009
1011
1009
1009
5.939e+38
0.6
8.411e+38
0.9
1.435e+39
1.5
161
Bg
1037
1037
1037
1037
1.034e+38
0.1
1.535e+38
0.2
2.569e+38
0.3
162
Ag
1041
1041
1041
1041
8.558e+38
0.9
1.180e+38
0.1
9.738e+38
1.0
163
Bu
1042
1046
1042
1042
164
Au
1047
1047
1053
1047
165
Ag
1063
1063
1063
1063
2.158e+40
22.0
1.541e+38
0.2
2.174e+40
22.2
166
Au
1065
1065
1067
1065
167
Bg
1071
1071
1071
1071
5.672e+37
0.1
9.310e+37
0.1
1.498e+38
0.2
168
Bu
1075
1075
1075
1075
169
Au
1178
1178
1178
1178
170
Ag
1179
1179
1179
1179
3.573e+38
0.4
2.928e+38
0.3
6.501e+38
0.7
171
Bu
1181
1182
1181
1182
172
Bg
1182
1185
1182
1182
2.892e+38
0.3
3.078e+38
0.3
5.970e+38
0.6
173
Ag
1364
1364
1364
1364
5.039e+38
0.5
5.677e+38
0.6
1.072e+39
1.1
174
Bg
1364
1364
1364
1364
2.904e+37
0.0
3.087e+37
0.0
5.991e+37
0.1
175
Au
1371
1371
1373
1371
176
Bu
1373
1439
1373
1373
177
Ag
1448
1448
1448
1448
1.898e+39
1.9
7.377e+38
0.8
2.636e+39
2.7
178
Bu
1457
1458
1457
1458
179
Au
1458
1458
1480
1483
180
Bg
1483
1483
1483
1488
2.755e+38
0.3
4.289e+38
0.4
7.044e+38
0.7
181
Ag
1587
1587
1587
1587
3.297e+38
0.3
3.606e+38
0.4
6.903e+38
0.7
182
Au
1588
1588
1588
1588
183
Bu
1593
1593
1593
1594
184
Bg
1595
1595
1595
1595
9.144e+38
0.9
1.214e+39
1.2
2.129e+39
2.2
185
Au
1604
1604
1604
1604
186
Bu
1604
1604
1604
1604
187
Bu
1604
1604
1604
1608
7.559e+38
0.8
8.061e+38
0.8
1.562e+39
1.6
188
Bg
1608
1608
1608
1612
3.421e+38
0.3
4.538e+38
0.5
7.959e+38
0.8
189
Bg
1623
1623
1623
1623
5.934e+37
0.1
9.215e+37
0.1
1.515e+38
0.2
190
Ag
1623
1623
1623
1623
2.271e+38
0.2
2.561e+38
0.3
4.832e+38
0.5
191
Bu
1625
1626
1625
1627
192
Au
1632
1632
1632
1632
193
Bu
1636
1637
1636
1637
194
Ag
1637
1639
1637
1639
6.445e+38
0.7
4.765e+38
0.5
1.121e+39
1.1
195
Au
1639
1640
1639
1639
196
Bg
1644
1644
1644
1644
1.214e+38
0.1
2.030e+38
0.2
3.244e+38
0.3
197
Au
1650
1650
1651
1650
198
Bu
1652
1657
1652
1654
199
Bg
1657
1657
1657
1657
5.649e+38
0.6
9.290e+38
0.9
1.494e+39
1.5
200
Ag
1661
1661
1661
1661
4.002e+38
0.4
1.595e+38
0.2
5.597e+38
0.6
201
Ag
2564
2564
2564
2564
1.729e+40
17.7
1.575e+40
16.1
3.303e+40
33.7
202
Au
2564
2564
2578
2564
203
Bu
2578
2592
2593
2596
204
Bg
2596
2596
2596
2596
1.282e+40
13.1
1.434e+40
14.6
2.716e+40
27.7
205
Ag
2830
2830
2830
2830
2.497e+40
25.5
1.275e+40
13.0
3.771e+40
38.5
206
Bu
2836
2836
2836
2836
207
Bu
2836
2852
2842
2852
208
Bg
2852
2854
2852
2857
1.144e+39
1.2
1.920e+39
2.0
3.064e+39
3.1
209
Au
2909
2909
2915
2909
210
Ag
2915
2915
2920
2915
1.497e+40
15.3
5.968e+39
6.1
2.094e+40
21.4
211
Bu
2927
2928
2927
2939
212
Bu
2945
2945
2945
2945
213
Bg
2945
2949
2945
2949
8.178e+39
8.4
1.202e+40
12.3
2.020e+40
20.6
214
Ag
2949
2951
2949
2951
4.099e+40
41.9
1.589e+40
16.2
5.688e+40
58.1
215
Bg
2951
2963
2951
2962
7.117e+39
7.3
7.910e+39
8.1
1.503e+40
15.3
216
Au
2963
2970
2970
2963
217
Bu
3059
3070
3059
3070
218
Ag
3070
3071
3070
3071
8.784e+40
89.7
1.006e+40
10.3
9.790e+40
100.0
219
Au
3071
3076
3076
3084
220
Bg
3084
3084
3084
3085
5.179e+39
5.3
7.188e+39
7.3
1.237e+40
12.6
221
Ag
3131
3131
3131
3131
6.414e+40
65.5
6.075e+39
6.2
7.022e+40
71.7
222
Au
3132
3132
3149
3132
223
Bu
3168
3169
3168
3169
224
Bg
3169
3169
3169
3174
1.724e+40
17.6
2.213e+40
22.6
3.937e+40
40.2
225
Ag
3174
3174
3174
3176
8.605e+39
8.8
5.628e+39
5.7
1.423e+40
14.5
226
Bg
3183
3183
3183
3183
3.552e+39
3.6
5.699e+39
5.8
9.251e+39
9.4
227
Bu
3184
3185
3184
3185
228
Au
3185
3192
3192
3185
229
Ag
3192
3192
3195
3192
1.982e+40
20.2
4.051e+39
4.1
2.387e+40
24.4
230
Bg
3195
3195
3196
3195
4.482e+39
4.6
5.621e+39
5.7
1.010e+40
10.3
231
Au
3204
3204
3205
3204
232
Bu
3205
3226
3205
3205
233
Au
3226
3235
3235
3226
234
Ag
3235
3243
3239
3235
4.362e+40
44.6
1.979e+39
2.0
4.560e+40
46.6
235
Bu
3243
3248
3243
3247
236
Bg
3248
3265
3248
3248
7.613e+39
7.8
8.749e+39
8.9
1.636e+40
16.7
237
Au
3302
3302
3303
3302
238
Ag
3303
3303
3304
3303
1.352e+40
13.8
1.119e+39
1.1
1.464e+40
15.0
239
Bu
3304
3305
3305
3305
240
Bg
3305
3313
3331
3305
7.670e+39
7.8
9.958e+39
10.2
1.763e+40
18.0
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.