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	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
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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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn2+	0.30820	0.00000	0.34160	8	m_x,m_y,m_z	1.24(15)	-1.94(8)	2.27(11)	2.58
Mn2	Mn2+	0.38883	0.00000	0.04345	8	m_x,m_y,m_z	0.87(15)	2.28(7)	1.82(10)	2.67
Mn3	Mn2+	0.00000	0.50000	0.25000	4	0,m_y,0	0.0	-4.48(13)	0.0	4.48
Mn4	Mn2+	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	-0.91(16)	1.21(6)	-0.56(11)	1.39

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
As1	As	0.06069	0.00000	0.171585	8
As2	As	0.24682	0.00000	0.08884	8

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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.30820	0.00000	0.34160	m_x,m_y,m_z	1.24000	-1.94000	2.27000
2	0.69180	0.00000	0.15840	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
3	0.69180	0.00000	0.65840	m_x,m_y,m_z	1.24000	-1.94000	2.27000
4	0.30820	0.00000	0.84160	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
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5	0.80820	0.50000	0.34160	m_x,m_y,m_z	1.24000	-1.94000	2.27000
6	0.19180	0.50000	0.15840	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
7	0.19180	0.50000	0.65840	m_x,m_y,m_z	1.24000	-1.94000	2.27000
8	0.80820	0.50000	0.84160	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.38883	0.00000	0.04345	m_x,m_y,m_z	0.87000	2.28000	1.82000
2	0.61117	0.00000	0.45655	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
3	0.61117	0.00000	0.95655	m_x,m_y,m_z	0.87000	2.28000	1.82000
4	0.38883	0.00000	0.54345	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
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5	0.88883	0.50000	0.04345	m_x,m_y,m_z	0.87000	2.28000	1.82000
6	0.11117	0.50000	0.45655	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
7	0.11117	0.50000	0.95655	m_x,m_y,m_z	0.87000	2.28000	1.82000
8	0.88883	0.50000	0.54345	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	0,m_y,0	0.00000	-4.48000	0.00000
2	0.00000	0.50000	0.75000	0,m_y,0	0.00000	-4.48000	0.00000
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3	0.50000	0.00000	0.25000	0,m_y,0	0.00000	-4.48000	0.00000
4	0.50000	0.00000	0.75000	0,m_y,0	0.00000	-4.48000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.91000	1.21000	-0.56000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	0.91000	1.21000	0.56000
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3	0.50000	0.50000	0.00000	m_x,m_y,m_z	-0.91000	1.21000	-0.56000
4	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.91000	1.21000	0.56000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom As1:

Atom	x	y	z
1	0.06069	0.00000	0.17158
2	0.93931	0.00000	0.32842
3	0.93931	0.00000	0.82842
4	0.06069	0.00000	0.67158
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5	0.56069	0.50000	0.17159
6	0.43931	0.50000	0.32842
7	0.43931	0.50000	0.82842
8	0.56069	0.50000	0.67159

Set of atoms in the unit cell related by symmetry with the atom As2:

Atom	x	y	z
1	0.24682	0.00000	0.08884
2	0.75318	0.00000	0.41116
3	0.75318	0.00000	0.91116
4	0.24682	0.00000	0.58884
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5	0.74682	0.50000	0.08884
6	0.25318	0.50000	0.41116
7	0.25318	0.50000	0.91116
8	0.74682	0.50000	0.58884

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn2+	0.30820	0.00000	0.34160	8	m_x,m_y,m_z	1.24(15)	-1.94(8)	2.27(11)	2.58
Mn2	Mn2+	0.38883	0.00000	0.04345	8	m_x,m_y,m_z	0.87(15)	2.28(7)	1.82(10)	2.67
Mn3	Mn2+	0.00000	0.50000	0.25000	4	0,m_y,0	0.0	-4.48(13)	0.0	4.48
Mn4	Mn2+	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	-0.91(16)	1.21(6)	-0.56(11)	1.39

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

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.30820	0.00000	0.34160	m_x,m_y,m_z	1.24000	-1.94000	2.27000
2	0.69180	0.00000	0.15840	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
3	0.69180	0.00000	0.65840	m_x,m_y,m_z	1.24000	-1.94000	2.27000
4	0.30820	0.00000	0.84160	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
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5	0.80820	0.50000	0.34160	m_x,m_y,m_z	1.24000	-1.94000	2.27000
6	0.19180	0.50000	0.15840	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000
7	0.19180	0.50000	0.65840	m_x,m_y,m_z	1.24000	-1.94000	2.27000
8	0.80820	0.50000	0.84160	-m_x,m_y,-m_z	-1.24000	-1.94000	-2.27000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.38883	0.00000	0.04345	m_x,m_y,m_z	0.87000	2.28000	1.82000
2	0.61117	0.00000	0.45655	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
3	0.61117	0.00000	0.95655	m_x,m_y,m_z	0.87000	2.28000	1.82000
4	0.38883	0.00000	0.54345	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
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5	0.88883	0.50000	0.04345	m_x,m_y,m_z	0.87000	2.28000	1.82000
6	0.11117	0.50000	0.45655	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000
7	0.11117	0.50000	0.95655	m_x,m_y,m_z	0.87000	2.28000	1.82000
8	0.88883	0.50000	0.54345	-m_x,m_y,-m_z	-0.87000	2.28000	-1.82000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	0,m_y,0	0.00000	-4.48000	0.00000
2	0.00000	0.50000	0.75000	0,m_y,0	0.00000	-4.48000	0.00000
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3	0.50000	0.00000	0.25000	0,m_y,0	0.00000	-4.48000	0.00000
4	0.50000	0.00000	0.75000	0,m_y,0	0.00000	-4.48000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.91000	1.21000	-0.56000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	0.91000	1.21000	0.56000
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3	0.50000	0.50000	0.00000	m_x,m_y,m_z	-0.91000	1.21000	-0.56000
4	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.91000	1.21000	0.56000

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