MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
3	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }
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5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
8	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.4813	0.0226	0.3403	8	M_x,M_y,M_z	-0.1(1)	-0.22(6)	0.50(6)	0.59
Cu2	Cu	0.4858	0.4778	0.1392	8	M_x,M_y,M_z	-0.1(1)	-0.06(6)	0.37(5)	0.42
Cu3	Cu	0.4199	0.7451	0.2055	8	M_x,M_y,M_z	0.0	0.0	-0.44(2)	0.44

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1	K	0.3283	0.7559	0.4415	8
K2	K	0.1981	0.7433	0.1272	8
O1	O	0.5	0.8876	0.25	4
O2	O	0.4506	0.8262	0.4062	8
O3	O	0.5631	0.6792	0.4564	8
O4	O	0.466	0.6446	0.531	8
O5	O	0.5899	0.0557	0.4109	8
O6	O	0.4061	0.4422	0.3233	8
O7	O	0.3378	0.6189	0.2031	8
O8	O	0.2806	0.3953	0.1982	8
O9	O	0.5488	0.8516	0.5703	8
O10	O	0.6201	0.0687	0.2548	8
O11	O	0.3853	0.4109	0.145	8
O12	O	0.5	0.6051	0.25	4
O13	O	0.6587	0.8724	0.3682	8
O14	O	0.7166	0.0973	0.4246	8
S1	S	0.5103	0.7576	0.4879	8
S2	S	0.6479	0.0163	0.3672	8
S3	S	0.3535	0.4633	0.2158	8

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48130	0.02260	0.34030	m_x,m_y,m_z	-0.10000	-0.22000	0.50000
2	0.48130	0.97740	0.84030	-m_x,m_y,-m_z	0.10000	-0.22000	-0.50000
3	0.51870	0.02260	0.15970	m_x,-m_y,m_z	-0.10000	0.22000	0.50000
4	0.51870	0.97740	0.65970	-m_x,-m_y,-m_z	0.10000	0.22000	-0.50000
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5	0.98130	0.52260	0.34030	m_x,m_y,m_z	-0.10000	-0.22000	0.50000
6	0.98130	0.47740	0.84030	-m_x,m_y,-m_z	0.10000	-0.22000	-0.50000
7	0.01870	0.52260	0.15970	m_x,-m_y,m_z	-0.10000	0.22000	0.50000
8	0.01870	0.47740	0.65970	-m_x,-m_y,-m_z	0.10000	0.22000	-0.50000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48580	0.47780	0.13920	m_x,m_y,m_z	-0.10000	-0.06000	0.37000
2	0.48580	0.52220	0.63920	-m_x,m_y,-m_z	0.10000	-0.06000	-0.37000
3	0.51420	0.47780	0.36080	m_x,-m_y,m_z	-0.10000	0.06000	0.37000
4	0.51420	0.52220	0.86080	-m_x,-m_y,-m_z	0.10000	0.06000	-0.37000
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5	0.98580	0.97780	0.13920	m_x,m_y,m_z	-0.10000	-0.06000	0.37000
6	0.98580	0.02220	0.63920	-m_x,m_y,-m_z	0.10000	-0.06000	-0.37000
7	0.01420	0.97780	0.36080	m_x,-m_y,m_z	-0.10000	0.06000	0.37000
8	0.01420	0.02220	0.86080	-m_x,-m_y,-m_z	0.10000	0.06000	-0.37000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.41990	0.74510	0.20550	m_x,m_y,m_z	0.00000	0.00000	-0.44000
2	0.41990	0.25490	0.70550	-m_x,m_y,-m_z	0.00000	0.00000	0.44000
3	0.58010	0.74510	0.29450	m_x,-m_y,m_z	0.00000	0.00000	-0.44000
4	0.58010	0.25490	0.79450	-m_x,-m_y,-m_z	0.00000	0.00000	0.44000
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5	0.91990	0.24510	0.20550	m_x,m_y,m_z	0.00000	0.00000	-0.44000
6	0.91990	0.75490	0.70550	-m_x,m_y,-m_z	0.00000	0.00000	0.44000
7	0.08010	0.24510	0.29450	m_x,-m_y,m_z	0.00000	0.00000	-0.44000
8	0.08010	0.75490	0.79450	-m_x,-m_y,-m_z	0.00000	0.00000	0.44000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom K1:

Atom	x	y	z
1	0.32830	0.75590	0.44150
2	0.32830	0.24410	0.94150
3	0.67170	0.75590	0.05850
4	0.67170	0.24410	0.55850
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5	0.82830	0.25590	0.44150
6	0.82830	0.74410	0.94150
7	0.17170	0.25590	0.05850
8	0.17170	0.74410	0.55850

Set of atoms in the unit cell related by symmetry with the atom K2:

Atom	x	y	z
1	0.19810	0.74330	0.12720
2	0.19810	0.25670	0.62720
3	0.80190	0.74330	0.37280
4	0.80190	0.25670	0.87280
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5	0.69810	0.24330	0.12720
6	0.69810	0.75670	0.62720
7	0.30190	0.24330	0.37280
8	0.30190	0.75670	0.87280

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.50000	0.88760	0.25000
2	0.50000	0.11240	0.75000
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3	0.00000	0.38760	0.25000
4	0.00000	0.61240	0.75000

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.45060	0.82620	0.40620
2	0.45060	0.17380	0.90620
3	0.54940	0.82620	0.09380
4	0.54940	0.17380	0.59380
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5	0.95060	0.32620	0.40620
6	0.95060	0.67380	0.90620
7	0.04940	0.32620	0.09380
8	0.04940	0.67380	0.59380

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.56310	0.67920	0.45640
2	0.56310	0.32080	0.95640
3	0.43690	0.67920	0.04360
4	0.43690	0.32080	0.54360
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5	0.06310	0.17920	0.45640
6	0.06310	0.82080	0.95640
7	0.93690	0.17920	0.04360
8	0.93690	0.82080	0.54360

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.46600	0.64460	0.53100
2	0.46600	0.35540	0.03100
3	0.53400	0.64460	0.96900
4	0.53400	0.35540	0.46900
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5	0.96600	0.14460	0.53100
6	0.96600	0.85540	0.03100
7	0.03400	0.14460	0.96900
8	0.03400	0.85540	0.46900

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.58990	0.05570	0.41090
2	0.58990	0.94430	0.91090
3	0.41010	0.05570	0.08910
4	0.41010	0.94430	0.58910
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5	0.08990	0.55570	0.41090
6	0.08990	0.44430	0.91090
7	0.91010	0.55570	0.08910
8	0.91010	0.44430	0.58910

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.40610	0.44220	0.32330
2	0.40610	0.55780	0.82330
3	0.59390	0.44220	0.17670
4	0.59390	0.55780	0.67670
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5	0.90610	0.94220	0.32330
6	0.90610	0.05780	0.82330
7	0.09390	0.94220	0.17670
8	0.09390	0.05780	0.67670

Set of atoms in the unit cell related by symmetry with the atom O7:

Atom	x	y	z
1	0.33780	0.61890	0.20310
2	0.33780	0.38110	0.70310
3	0.66220	0.61890	0.29690
4	0.66220	0.38110	0.79690
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5	0.83780	0.11890	0.20310
6	0.83780	0.88110	0.70310
7	0.16220	0.11890	0.29690
8	0.16220	0.88110	0.79690

Set of atoms in the unit cell related by symmetry with the atom O8:

Atom	x	y	z
1	0.28060	0.39530	0.19820
2	0.28060	0.60470	0.69820
3	0.71940	0.39530	0.30180
4	0.71940	0.60470	0.80180
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5	0.78060	0.89530	0.19820
6	0.78060	0.10470	0.69820
7	0.21940	0.89530	0.30180
8	0.21940	0.10470	0.80180

Set of atoms in the unit cell related by symmetry with the atom O9:

Atom	x	y	z
1	0.54880	0.85160	0.57030
2	0.54880	0.14840	0.07030
3	0.45120	0.85160	0.92970
4	0.45120	0.14840	0.42970
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5	0.04880	0.35160	0.57030
6	0.04880	0.64840	0.07030
7	0.95120	0.35160	0.92970
8	0.95120	0.64840	0.42970

Set of atoms in the unit cell related by symmetry with the atom O10:

Atom	x	y	z
1	0.62010	0.06870	0.25480
2	0.62010	0.93130	0.75480
3	0.37990	0.06870	0.24520
4	0.37990	0.93130	0.74520
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5	0.12010	0.56870	0.25480
6	0.12010	0.43130	0.75480
7	0.87990	0.56870	0.24520
8	0.87990	0.43130	0.74520

Set of atoms in the unit cell related by symmetry with the atom O11:

Atom	x	y	z
1	0.38530	0.41090	0.14500
2	0.38530	0.58910	0.64500
3	0.61470	0.41090	0.35500
4	0.61470	0.58910	0.85500
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5	0.88530	0.91090	0.14500
6	0.88530	0.08910	0.64500
7	0.11470	0.91090	0.35500
8	0.11470	0.08910	0.85500

Set of atoms in the unit cell related by symmetry with the atom O12:

Atom	x	y	z
1	0.50000	0.60510	0.25000
2	0.50000	0.39490	0.75000
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3	0.00000	0.10510	0.25000
4	0.00000	0.89490	0.75000

Set of atoms in the unit cell related by symmetry with the atom O13:

Atom	x	y	z
1	0.65870	0.87240	0.36820
2	0.65870	0.12760	0.86820
3	0.34130	0.87240	0.13180
4	0.34130	0.12760	0.63180
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5	0.15870	0.37240	0.36820
6	0.15870	0.62760	0.86820
7	0.84130	0.37240	0.13180
8	0.84130	0.62760	0.63180

Set of atoms in the unit cell related by symmetry with the atom O14:

Atom	x	y	z
1	0.71660	0.09730	0.42460
2	0.71660	0.90270	0.92460
3	0.28340	0.09730	0.07540
4	0.28340	0.90270	0.57540
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5	0.21660	0.59730	0.42460
6	0.21660	0.40270	0.92460
7	0.78340	0.59730	0.07540
8	0.78340	0.40270	0.57540

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.51030	0.75760	0.48790
2	0.51030	0.24240	0.98790
3	0.48970	0.75760	0.01210
4	0.48970	0.24240	0.51210
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5	0.01030	0.25760	0.48790
6	0.01030	0.74240	0.98790
7	0.98970	0.25760	0.01210
8	0.98970	0.74240	0.51210

Set of atoms in the unit cell related by symmetry with the atom S2:

Atom	x	y	z
1	0.64790	0.01630	0.36720
2	0.64790	0.98370	0.86720
3	0.35210	0.01630	0.13280
4	0.35210	0.98370	0.63280
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5	0.14790	0.51630	0.36720
6	0.14790	0.48370	0.86720
7	0.85210	0.51630	0.13280
8	0.85210	0.48370	0.63280

Set of atoms in the unit cell related by symmetry with the atom S3:

Atom	x	y	z
1	0.35350	0.46330	0.21580
2	0.35350	0.53670	0.71580
3	0.64650	0.46330	0.28420
4	0.64650	0.53670	0.78420
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5	0.85350	0.96330	0.21580
6	0.85350	0.03670	0.71580
7	0.14650	0.96330	0.28420
8	0.14650	0.03670	0.78420

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.4813	0.0226	0.3403	8	M_x,M_y,M_z	-0.1(1)	-0.22(6)	0.50(6)	0.59
Cu2	Cu	0.4858	0.4778	0.1392	8	M_x,M_y,M_z	-0.1(1)	-0.06(6)	0.37(5)	0.42
Cu3	Cu	0.4199	0.7451	0.2055	8	M_x,M_y,M_z	0.0	0.0	-0.44(2)	0.44

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	9

MAGNDATA: A Collection of magnetic structures with portable cif-type files

K₂Cu₃O(SO₄)₃ (#0.1032)

MAGNDATA: A Collection of magnetic structures with portable cif-type files

K2Cu3O(SO4)3 (#0.1032)

K₂Cu₃O(SO₄)₃ (#0.1032)