- Na2Mg(SO4)2(H2O)10 - Na₂Mg(SO₄)₂(H₂O)₁₀

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		P12_1/c1
Lattice parameters (Å):	12.4950	6.4978		9.9943
Angles (°):	90.0	106.3620		90.0

Symmetry (theoretical):

Space group:	14		P12_1/c1
Lattice parameters (Å):	12.6826	6.4376		9.9848
Angles (°):	90.0	107.24		90.0

Cell contents:

Number of atoms:	86
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Mg:	0.5000	0.0000	0.5000
Na:	0.9875	0.2596	0.4061
S:	0.7754	0.4835	0.6617
O:	0.8016	0.2617	0.6944
O:	0.7079	0.5627	0.7502
O:	0.8772	0.6064	0.6936
O:	0.7126	0.5034	0.5103
O:	0.8927	0.5892	0.3937
H:	0.8236	0.5727	0.4181
H:	0.8799	0.6928	0.3174
O:	0.8851	0.0436	0.5146
H:	0.8537	0.1205	0.5799
H:	0.8218	0.9889	0.4409
O:	0.4143	0.8311	0.6218
H:	0.3666	0.9182	0.6630
H:	0.3694	0.7091	0.5769
O:	0.5301	0.7436	0.4024
H:	0.4977	0.7198	0.3005
H:	0.5966	0.6557	0.4391
O:	0.6413	0.9598	0.6614
H:	0.6691	0.8211	0.6992
H:	0.7030	0.0607	0.6806
Mg:	0.5000	0.5000	0.0000
Na:	0.0125	0.7596	0.0939
S:	0.2246	0.9835	0.8383
O:	0.1984	0.7617	0.8056
O:	0.2921	0.0627	0.7498
O:	0.1228	0.1064	0.8064
O:	0.2874	0.0034	0.9897
O:	0.1073	0.0892	0.1063
H:	0.1764	0.0727	0.0819
H:	0.1201	0.1928	0.1826
O:	0.1149	0.5436	0.9854
H:	0.1463	0.6205	0.9201
H:	0.1782	0.4889	0.0591
O:	0.5857	0.3311	0.8782
H:	0.6334	0.4182	0.8370
H:	0.6306	0.2091	0.9231
O:	0.4699	0.2436	0.0976
H:	0.5023	0.2198	0.1995
H:	0.4034	0.1557	0.0609
O:	0.3587	0.4598	0.8386
H:	0.3309	0.3211	0.8008
H:	0.2970	0.5607	0.8194
Na:	0.0125	0.7404	0.5939
S:	0.2246	0.5165	0.3383
O:	0.1984	0.7383	0.3056
O:	0.2921	0.4373	0.2498
O:	0.1228	0.3936	0.3064
O:	0.2874	0.4966	0.4897
O:	0.1073	0.4108	0.6063
H:	0.1764	0.4273	0.5819
H:	0.1201	0.3072	0.6826
O:	0.1149	0.9564	0.4854
H:	0.1463	0.8795	0.4201
H:	0.1782	0.0111	0.5591
O:	0.5857	0.1689	0.3782
H:	0.6334	0.0818	0.3370
H:	0.6306	0.2909	0.4231
O:	0.4699	0.2564	0.5976
H:	0.5023	0.2802	0.6995
H:	0.4034	0.3443	0.5609
O:	0.3587	0.0402	0.3386
H:	0.3309	0.1789	0.3008
H:	0.2970	0.9393	0.3194
Na:	0.9875	0.2404	0.9061
S:	0.7754	0.0165	0.1617
O:	0.8016	0.2383	0.1944
O:	0.7079	0.9373	0.2502
O:	0.8772	0.8936	0.1936
O:	0.7126	0.9966	0.0103
O:	0.8927	0.9108	0.8937
H:	0.8236	0.9273	0.9181
H:	0.8799	0.8072	0.8174
O:	0.8851	0.4564	0.0146
H:	0.8537	0.3795	0.0799
H:	0.8218	0.5111	0.9409
O:	0.4143	0.6689	0.1218
H:	0.3666	0.5818	0.1630
H:	0.3694	0.7909	0.0769
O:	0.5301	0.7564	0.9024
H:	0.4977	0.7802	0.8005
H:	0.5966	0.8443	0.9391
O:	0.6413	0.5402	0.1614
H:	0.6691	0.6789	0.1992
H:	0.7030	0.4393	0.1806

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.

Dielectric Properties

We define:

The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z):

Mg:	2.0353	0.0082	-0.0351
	0.0187	1.9058	-0.0002
	-0.0932	-0.0148	1.9503
Eig. Value:	2.0712	1.9044	1.9159
Na:	1.2574	0.0442	0.0740
	0.0486	1.0337	-0.0064
	0.1162	0.0028	1.0345
Eig. Value:	1.2994	1.0353	0.9908
S:	2.9225	-0.0665	-0.0310
	0.0024	3.4317	0.0258
	-0.0008	0.3691	3.6146
Eig. Value:	2.9205	3.3064	3.7418
O:	-0.9914	0.1811	0.0497
	0.1722	-2.3748	0.0863
	0.0364	-0.0238	-1.0230
Eig. Value:	-0.9422	-2.3975	-1.0496
O:	-1.5981	0.2647	0.5592
	0.2886	-1.3917	-0.0457
	0.6313	-0.1446	-1.5446
Eig. Value:	-2.2505	-1.3461	-0.9378
O:	-1.5832	-0.4807	-0.1586
	-0.5537	-1.4285	-0.3047
	-0.1852	-0.3646	-1.1453
Eig. Value:	-2.1517	-0.8675	-1.1378
O:	-1.1438	-0.0063	-0.3050
	0.0087	-1.1104	0.1115
	-0.3995	0.0330	-2.3190
Eig. Value:	-1.0413	-1.1117	-2.4203
O:	-0.9048	-0.0844	0.1091
	-0.1512	-1.0918	0.1866
	0.1954	0.1673	-1.0863
Eig. Value:	-0.8168	-1.3484	-0.9178
H:	0.5918	0.1586	-0.2509
	0.1758	0.3882	-0.0391
	-0.3515	-0.0649	0.5623
Eig. Value:	0.9253	0.3903	0.2268
H:	0.2766	0.0040	0.0081
	0.1035	0.7982	-0.3830
	-0.0713	-0.3474	0.6923
Eig. Value:	0.2709	1.1187	0.3774
O:	-0.7990	0.0738	0.1247
	0.1652	-1.0384	-0.2056
	0.0608	-0.1895	-1.1726
Eig. Value:	-0.7492	-0.9084	-1.3524
H:	0.5112	-0.2472	-0.2991
	-0.3339	0.6872	0.3621
	-0.2787	0.2586	0.6265
Eig. Value:	0.2677	1.2089	0.3483
H:	0.2399	0.0144	0.0478
	0.0142	0.4014	0.0530
	0.1286	0.0860	0.7572
Eig. Value:	0.2253	0.3883	0.7849
O:	-1.0309	0.0277	0.0637
	-0.0080	-1.1179	-0.1258
	0.0535	-0.2689	-1.3679
Eig. Value:	-1.0374	-0.9958	-1.4835
H:	0.7696	-0.3849	-0.3433
	-0.2853	0.5613	0.1697
	-0.3767	0.2397	0.6037
Eig. Value:	1.2708	0.2868	0.3770
H:	0.3836	0.2441	0.1460
	0.2196	0.7993	0.2999
	0.2321	0.4582	0.6532
Eig. Value:	0.2765	1.2194	0.3403
O:	-1.0713	0.1324	-0.2448
	0.1367	-1.0231	0.0238
	-0.2425	0.0737	-1.2900
Eig. Value:	-0.8604	-1.0468	-1.4772
H:	0.4491	0.0654	0.2514
	0.0645	0.3457	0.0966
	0.1776	0.0916	1.0447
Eig. Value:	0.3960	0.3142	1.1292
H:	0.7402	-0.3029	0.2704
	-0.3213	0.6047	-0.2474
	0.3805	-0.3140	0.5693
Eig. Value:	1.2593	0.3557	0.2992
O:	-0.9339	-0.0325	-0.1121
	-0.1591	-1.5385	0.1076
	-0.0349	0.0708	-0.9611
Eig. Value:	-0.8480	-1.5634	-1.0222
H:	0.3404	-0.2635	0.0494
	-0.2079	1.1674	-0.2330
	-0.0043	-0.1075	0.3920
Eig. Value:	0.2726	1.2631	0.3640
H:	0.5565	0.3454	0.0087
	0.5157	0.9435	0.0642
	-0.0202	0.0059	0.3846
Eig. Value:	0.2728	1.2229	0.3889
Mg:	2.0353	-0.0082	-0.0351
	-0.0187	1.9058	0.0002
	-0.0932	0.0148	1.9503
Eig. Value:	2.0712	1.9044	1.9159
Na:	1.2574	-0.0442	0.0740
	-0.0486	1.0337	0.0064
	0.1162	-0.0028	1.0345
Eig. Value:	1.2994	1.0353	0.9908
S:	2.9225	0.0665	-0.0310
	-0.0024	3.4317	-0.0258
	-0.0008	-0.3691	3.6146
Eig. Value:	2.9205	3.3064	3.7418
O:	-0.9914	-0.1811	0.0497
	-0.1722	-2.3748	-0.0863
	0.0364	0.0238	-1.0230
Eig. Value:	-0.9422	-2.3975	-1.0496
O:	-1.5981	-0.2647	0.5592
	-0.2886	-1.3917	0.0457
	0.6313	0.1446	-1.5446
Eig. Value:	-2.2505	-1.3461	-0.9378
O:	-1.5832	0.4807	-0.1586
	0.5537	-1.4285	0.3047
	-0.1852	0.3646	-1.1453
Eig. Value:	-2.1517	-0.8675	-1.1378
O:	-1.1438	0.0063	-0.3050
	-0.0087	-1.1104	-0.1115
	-0.3995	-0.0330	-2.3190
Eig. Value:	-1.0413	-1.1117	-2.4203
O:	-0.9048	0.0844	0.1091
	0.1512	-1.0918	-0.1866
	0.1954	-0.1673	-1.0863
Eig. Value:	-0.8168	-1.3484	-0.9178
H:	0.5918	-0.1586	-0.2509
	-0.1758	0.3882	0.0391
	-0.3515	0.0649	0.5623
Eig. Value:	0.9253	0.3903	0.2268
H:	0.2766	-0.0040	0.0081
	-0.1035	0.7982	0.3830
	-0.0713	0.3474	0.6923
Eig. Value:	0.2709	1.1187	0.3774
O:	-0.7990	-0.0738	0.1247
	-0.1652	-1.0384	0.2056
	0.0608	0.1895	-1.1726
Eig. Value:	-0.7492	-0.9084	-1.3524
H:	0.5112	0.2472	-0.2991
	0.3339	0.6872	-0.3621
	-0.2787	-0.2586	0.6265
Eig. Value:	0.2677	1.2089	0.3483
H:	0.2399	-0.0144	0.0478
	-0.0142	0.4014	-0.0530
	0.1286	-0.0860	0.7572
Eig. Value:	0.2253	0.3883	0.7849
O:	-1.0309	-0.0277	0.0637
	0.0080	-1.1179	0.1258
	0.0535	0.2689	-1.3679
Eig. Value:	-1.0374	-0.9958	-1.4835
H:	0.7696	0.3849	-0.3433
	0.2853	0.5613	-0.1697
	-0.3767	-0.2397	0.6037
Eig. Value:	1.2708	0.2868	0.3770
H:	0.3836	-0.2441	0.1460
	-0.2196	0.7993	-0.2999
	0.2321	-0.4582	0.6532
Eig. Value:	0.2765	1.2194	0.3403
O:	-1.0713	-0.1324	-0.2448
	-0.1367	-1.0231	-0.0238
	-0.2425	-0.0737	-1.2900
Eig. Value:	-0.8604	-1.0468	-1.4772
H:	0.4491	-0.0654	0.2514
	-0.0645	0.3457	-0.0966
	0.1776	-0.0916	1.0447
Eig. Value:	0.3960	0.3142	1.1292
H:	0.7402	0.3029	0.2704
	0.3213	0.6047	0.2474
	0.3805	0.3140	0.5693
Eig. Value:	1.2593	0.3557	0.2992
O:	-0.9339	0.0325	-0.1121
	0.1591	-1.5385	-0.1076
	-0.0349	-0.0708	-0.9611
Eig. Value:	-0.8480	-1.5634	-1.0222
H:	0.3404	0.2635	0.0494
	0.2079	1.1674	0.2330
	-0.0043	0.1075	0.3920
Eig. Value:	0.2726	1.2631	0.3640
H:	0.5565	-0.3454	0.0087
	-0.5157	0.9435	-0.0642
	-0.0202	-0.0059	0.3846
Eig. Value:	0.2728	1.2229	0.3889
Na:	1.2574	0.0442	0.0740
	0.0486	1.0337	-0.0064
	0.1162	0.0028	1.0345
Eig. Value:	1.2994	1.0353	0.9908
S:	2.9225	-0.0665	-0.0310
	0.0024	3.4317	0.0258
	-0.0008	0.3691	3.6146
Eig. Value:	2.9205	3.3064	3.7418
O:	-0.9914	0.1811	0.0497
	0.1722	-2.3748	0.0863
	0.0364	-0.0238	-1.0230
Eig. Value:	-0.9422	-2.3975	-1.0496
O:	-1.5981	0.2647	0.5592
	0.2886	-1.3917	-0.0457
	0.6313	-0.1446	-1.5446
Eig. Value:	-2.2505	-1.3461	-0.9378
O:	-1.5832	-0.4807	-0.1586
	-0.5537	-1.4285	-0.3047
	-0.1852	-0.3646	-1.1453
Eig. Value:	-2.1517	-0.8675	-1.1378
O:	-1.1438	-0.0063	-0.3050
	0.0087	-1.1104	0.1115
	-0.3995	0.0330	-2.3190
Eig. Value:	-1.0413	-1.1117	-2.4203
O:	-0.9048	-0.0844	0.1091
	-0.1512	-1.0918	0.1866
	0.1954	0.1673	-1.0863
Eig. Value:	-0.8168	-1.3484	-0.9178
H:	0.5918	0.1586	-0.2509
	0.1758	0.3882	-0.0391
	-0.3515	-0.0649	0.5623
Eig. Value:	0.9253	0.3903	0.2268
H:	0.2766	0.0040	0.0081
	0.1035	0.7982	-0.3830
	-0.0713	-0.3474	0.6923
Eig. Value:	0.2709	1.1187	0.3774
O:	-0.7990	0.0738	0.1247
	0.1652	-1.0384	-0.2056
	0.0608	-0.1895	-1.1726
Eig. Value:	-0.7492	-0.9084	-1.3524
H:	0.5112	-0.2472	-0.2991
	-0.3339	0.6872	0.3621
	-0.2787	0.2586	0.6265
Eig. Value:	0.2677	1.2089	0.3483
H:	0.2399	0.0144	0.0478
	0.0142	0.4014	0.0530
	0.1286	0.0860	0.7572
Eig. Value:	0.2253	0.3883	0.7849
O:	-1.0309	0.0277	0.0637
	-0.0080	-1.1179	-0.1258
	0.0535	-0.2689	-1.3679
Eig. Value:	-1.0374	-0.9958	-1.4835
H:	0.7696	-0.3849	-0.3433
	-0.2853	0.5613	0.1697
	-0.3767	0.2397	0.6037
Eig. Value:	1.2708	0.2868	0.3770
H:	0.3836	0.2441	0.1460
	0.2196	0.7993	0.2999
	0.2321	0.4582	0.6532
Eig. Value:	0.2765	1.2194	0.3403
O:	-1.0713	0.1324	-0.2448
	0.1367	-1.0231	0.0238
	-0.2425	0.0737	-1.2900
Eig. Value:	-0.8604	-1.0468	-1.4772
H:	0.4491	0.0654	0.2514
	0.0645	0.3457	0.0966
	0.1776	0.0916	1.0447
Eig. Value:	0.3960	0.3142	1.1292
H:	0.7402	-0.3029	0.2704
	-0.3213	0.6047	-0.2474
	0.3805	-0.3140	0.5693
Eig. Value:	1.2593	0.3557	0.2992
O:	-0.9339	-0.0325	-0.1121
	-0.1591	-1.5385	0.1076
	-0.0349	0.0708	-0.9611
Eig. Value:	-0.8480	-1.5634	-1.0222
H:	0.3404	-0.2635	0.0494
	-0.2079	1.1674	-0.2330
	-0.0043	-0.1075	0.3920
Eig. Value:	0.2726	1.2631	0.3640
H:	0.5565	0.3454	0.0087
	0.5157	0.9435	0.0642
	-0.0202	0.0059	0.3846
Eig. Value:	0.2728	1.2229	0.3889
Na:	1.2574	-0.0442	0.0740
	-0.0486	1.0337	0.0064
	0.1162	-0.0028	1.0345
Eig. Value:	1.2994	1.0353	0.9908
S:	2.9225	0.0665	-0.0310
	-0.0024	3.4317	-0.0258
	-0.0008	-0.3691	3.6146
Eig. Value:	2.9205	3.3064	3.7418
O:	-0.9914	-0.1811	0.0497
	-0.1722	-2.3748	-0.0863
	0.0364	0.0238	-1.0230
Eig. Value:	-0.9422	-2.3975	-1.0496
O:	-1.5981	-0.2647	0.5592
	-0.2886	-1.3917	0.0457
	0.6313	0.1446	-1.5446
Eig. Value:	-2.2505	-1.3461	-0.9378
O:	-1.5832	0.4807	-0.1586
	0.5537	-1.4285	0.3047
	-0.1852	0.3646	-1.1453
Eig. Value:	-2.1517	-0.8675	-1.1378
O:	-1.1438	0.0063	-0.3050
	-0.0087	-1.1104	-0.1115
	-0.3995	-0.0330	-2.3190
Eig. Value:	-1.0413	-1.1117	-2.4203
O:	-0.9048	0.0844	0.1091
	0.1512	-1.0918	-0.1866
	0.1954	-0.1673	-1.0863
Eig. Value:	-0.8168	-1.3484	-0.9178
H:	0.5918	-0.1586	-0.2509
	-0.1758	0.3882	0.0391
	-0.3515	0.0649	0.5623
Eig. Value:	0.9253	0.3903	0.2268
H:	0.2766	-0.0040	0.0081
	-0.1035	0.7982	0.3830
	-0.0713	0.3474	0.6923
Eig. Value:	0.2709	1.1187	0.3774
O:	-0.7990	-0.0738	0.1247
	-0.1652	-1.0384	0.2056
	0.0608	0.1895	-1.1726
Eig. Value:	-0.7492	-0.9084	-1.3524
H:	0.5112	0.2472	-0.2991
	0.3339	0.6872	-0.3621
	-0.2787	-0.2586	0.6265
Eig. Value:	0.2677	1.2089	0.3483
H:	0.2399	-0.0144	0.0478
	-0.0142	0.4014	-0.0530
	0.1286	-0.0860	0.7572
Eig. Value:	0.2253	0.3883	0.7849
O:	-1.0309	-0.0277	0.0637
	0.0080	-1.1179	0.1258
	0.0535	0.2689	-1.3679
Eig. Value:	-1.0374	-0.9958	-1.4835
H:	0.7696	0.3849	-0.3433
	0.2853	0.5613	-0.1697
	-0.3767	-0.2397	0.6037
Eig. Value:	1.2708	0.2868	0.3770
H:	0.3836	-0.2441	0.1460
	-0.2196	0.7993	-0.2999
	0.2321	-0.4582	0.6532
Eig. Value:	0.2765	1.2194	0.3403
O:	-1.0713	-0.1324	-0.2448
	-0.1367	-1.0231	-0.0238
	-0.2425	-0.0737	-1.2900
Eig. Value:	-0.8604	-1.0468	-1.4772
H:	0.4491	-0.0654	0.2514
	-0.0645	0.3457	-0.0966
	0.1776	-0.0916	1.0447
Eig. Value:	0.3960	0.3142	1.1292
H:	0.7402	0.3029	0.2704
	0.3213	0.6047	0.2474
	0.3805	0.3140	0.5693
Eig. Value:	1.2593	0.3557	0.2992
O:	-0.9339	0.0325	-0.1121
	0.1591	-1.5385	-0.1076
	-0.0349	-0.0708	-0.9611
Eig. Value:	-0.8480	-1.5634	-1.0222
H:	0.3404	0.2635	0.0494
	0.2079	1.1674	0.2330
	-0.0043	0.1075	0.3920
Eig. Value:	0.2726	1.2631	0.3640
H:	0.5565	-0.3454	0.0087
	-0.5157	0.9435	-0.0642
	-0.0202	-0.0059	0.3846
Eig. Value:	0.2728	1.2229	0.3889