- 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:	4
Chemical composition:	0

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:

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.

Choose the polarization of the lasers.

I ∥

I ⊥

I Total

Horizontal:

Xmin:
Xmax:

Vertical:

Ymin:
Ymax:

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 ⊥