MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x-y,-y,z+1/2,+1	{ m₁₂₀ \| 0 0 1/2 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
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5	x+1/3,y+2/3,z,+1	{ 1 \| 1/3 2/3 0 }
6	x-y+1/3,-y+2/3,z+1/2,+1	{ m₁₂₀ \| 1/3 2/3 1/2 }
7	-x+1/3,-y+2/3,z+1/2,-1	{ 2'₀₀₁ \| 1/3 2/3 1/2 }
8	-x+y+1/3,y+2/3,z,-1	{ m'₁₀₀ \| 1/3 2/3 0 }
(2/3,1/3,0) + set click here to show and hide
9	x+2/3,y+1/3,z,+1	{ 1 \| 2/3 1/3 0 }
10	x-y+2/3,-y+1/3,z+1/2,+1	{ m₁₂₀ \| 2/3 1/3 1/2 }
11	-x+2/3,-y+1/3,z+1/2,-1	{ 2'₀₀₁ \| 2/3 1/3 1/2 }
12	-x+y+2/3,y+1/3,z,-1	{ m'₁₀₀ \| 2/3 1/3 0 }

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	0.00000	6	m_x,2m_x,m_z	0.0	0.0	3.36(4)	3.36
Mn1_2	Mn	0.00000	0.33333	0.00000	12	m_x,m_y,m_z	2.54	0.0	-2.2	3.36

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cs1_1	Cs	0.11111	0.22222	0.75000	6
Cs1_2	Cs	0.22222	0.11111	0.25000	12
I1_1	I	0.05550	0.11100	0.25000	6
I1_2	I	0.88900	0.94450	0.25000	12
I1_3	I	0.05550	0.44433	0.25000	12
I1_4	I	0.88900	0.27783	0.25000	12
I1_5	I	0.05550	0.27783	0.25000	12

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 Mn1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,2m_x,m_z	0.00000	0.00000	3.36000
2	0.00000	0.00000	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	-3.36000
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3	0.33333	0.66667	0.00000	m_x,2m_x,m_z	0.00000	0.00000	3.36000
4	0.33333	0.66667	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	-3.36000
(2/3,1/3,0) + set click here to show and hide
5	0.66667	0.33333	0.00000	m_x,2m_x,m_z	0.00000	0.00000	3.36000
6	0.66667	0.33333	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	-3.36000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.00000	m_x,m_y,m_z	2.54000	0.00000	-2.20000
2	0.66667	0.66667	0.50000	-m_x+m_y,m_y,-m_z	-2.54000	0.00000	2.20000
3	0.00000	0.66667	0.50000	m_x,m_y,-m_z	2.54000	0.00000	2.20000
4	0.33333	0.33333	0.00000	-m_x+m_y,m_y,m_z	-2.54000	0.00000	-2.20000
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5	0.33333	0.00000	0.00000	m_x,m_y,m_z	2.54000	0.00000	-2.20000
6	0.00000	0.33334	0.50000	-m_x+m_y,m_y,-m_z	-2.54000	0.00000	2.20000
7	0.33333	0.33334	0.50000	m_x,m_y,-m_z	2.54000	0.00000	2.20000
8	0.66666	0.00000	0.00000	-m_x+m_y,m_y,m_z	-2.54000	0.00000	-2.20000
(2/3,1/3,0) + set click here to show and hide
9	0.66667	0.66666	0.00000	m_x,m_y,m_z	2.54000	0.00000	-2.20000
10	0.33334	0.00000	0.50000	-m_x+m_y,m_y,-m_z	-2.54000	0.00000	2.20000
11	0.66667	0.00000	0.50000	m_x,m_y,-m_z	2.54000	0.00000	2.20000
12	0.00000	0.66666	0.00000	-m_x+m_y,m_y,m_z	-2.54000	0.00000	-2.20000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cs1_1:

Atom	x	y	z
1	0.11111	0.22222	0.75000
2	0.88889	0.77778	0.25000
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3	0.44444	0.88889	0.75000
4	0.22222	0.44445	0.25000
(2/3,1/3,0) + set click here to show and hide
5	0.77778	0.55555	0.75000
6	0.55556	0.11111	0.25000

Set of atoms in the unit cell related by symmetry with the atom Cs1_2:

Atom	x	y	z
1	0.22222	0.11111	0.25000
2	0.11111	0.88889	0.75000
3	0.77778	0.88889	0.75000
4	0.88889	0.11111	0.25000
(1/3,2/3,0) + set click here to show and hide
5	0.55555	0.77778	0.25000
6	0.44444	0.55556	0.75000
7	0.11111	0.55556	0.75000
8	0.22222	0.77778	0.25000
(2/3,1/3,0) + set click here to show and hide
9	0.88889	0.44444	0.25000
10	0.77778	0.22222	0.75000
11	0.44445	0.22222	0.75000
12	0.55556	0.44444	0.25000

Set of atoms in the unit cell related by symmetry with the atom I1_1:

Atom	x	y	z
1	0.05550	0.11100	0.25000
2	0.94450	0.88900	0.75000
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3	0.38883	0.77767	0.25000
4	0.27783	0.55567	0.75000
(2/3,1/3,0) + set click here to show and hide
5	0.72217	0.44433	0.25000
6	0.61117	0.22233	0.75000

Set of atoms in the unit cell related by symmetry with the atom I1_2:

Atom	x	y	z
1	0.88900	0.94450	0.25000
2	0.94450	0.05550	0.75000
3	0.11100	0.05550	0.75000
4	0.05550	0.94450	0.25000
(1/3,2/3,0) + set click here to show and hide
5	0.22233	0.61117	0.25000
6	0.27783	0.72217	0.75000
7	0.44433	0.72217	0.75000
8	0.38883	0.61117	0.25000
(2/3,1/3,0) + set click here to show and hide
9	0.55567	0.27783	0.25000
10	0.61117	0.38883	0.75000
11	0.77767	0.38883	0.75000
12	0.72217	0.27783	0.25000

Set of atoms in the unit cell related by symmetry with the atom I1_3:

Atom	x	y	z
1	0.05550	0.44433	0.25000
2	0.61117	0.55567	0.75000
3	0.94450	0.55567	0.75000
4	0.38883	0.44433	0.25000
(1/3,2/3,0) + set click here to show and hide
5	0.38883	0.11100	0.25000
6	0.94450	0.22234	0.75000
7	0.27783	0.22234	0.75000
8	0.72216	0.11100	0.25000
(2/3,1/3,0) + set click here to show and hide
9	0.72217	0.77766	0.25000
10	0.27784	0.88900	0.75000
11	0.61117	0.88900	0.75000
12	0.05550	0.77766	0.25000

Set of atoms in the unit cell related by symmetry with the atom I1_4:

Atom	x	y	z
1	0.88900	0.27783	0.25000
2	0.61117	0.72217	0.75000
3	0.11100	0.72217	0.75000
4	0.38883	0.27783	0.25000
(1/3,2/3,0) + set click here to show and hide
5	0.22233	0.94450	0.25000
6	0.94450	0.38884	0.75000
7	0.44433	0.38884	0.75000
8	0.72216	0.94450	0.25000
(2/3,1/3,0) + set click here to show and hide
9	0.55567	0.61116	0.25000
10	0.27784	0.05550	0.75000
11	0.77767	0.05550	0.75000
12	0.05550	0.61116	0.25000

Set of atoms in the unit cell related by symmetry with the atom I1_5:

Atom	x	y	z
1	0.05550	0.27783	0.25000
2	0.77767	0.72217	0.75000
3	0.94450	0.72217	0.75000
4	0.22233	0.27783	0.25000
(1/3,2/3,0) + set click here to show and hide
5	0.38883	0.94450	0.25000
6	0.11100	0.38884	0.75000
7	0.27783	0.38884	0.75000
8	0.55566	0.94450	0.25000
(2/3,1/3,0) + set click here to show and hide
9	0.72217	0.61116	0.25000
10	0.44434	0.05550	0.75000
11	0.61117	0.05550	0.75000
12	0.88900	0.61116	0.25000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	0.00000	6	m_x,2m_x,m_z	0.0	0.0	3.36(4)	3.36
Mn1_2	Mn	0.00000	0.33333	0.00000	12	m_x,m_y,m_z	2.54	0.0	-2.2	3.36

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