MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y,-z,+1	{ -1 \| 0 }
3	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
4	x,-y,z,-1	{ m'₀₁₀ \| 0 }
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5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 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+1/2,-1	{ m'₀₁₀ \| 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\|
Fe1_1	Fe	0.25000	0.25000	0.25000	4	m_x,m_y,m_z	1.65	4.03	0.43	4.30
Fe1_2	Fe	0.75000	0.25000	0.25000	4	m_x,m_y,m_z	-1.65	-4.03	-0.43	4.30
Fe2_1	Fe	0.00000	0.50000	0.00000	2	m_x,0,m_z	4.2	0.0	3.23	3.96
Fe2_2	Fe	0.50000	0.00000	0.00000	2	m_x,0,m_z	-4.2	0.0	-3.23	3.96

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
F1	F	0.00000	0.29920	0.25000	8
F2_1	F	0.17810	0.00000	0.21970	4
F2_2	F	0.67810	0.50000	0.21970	4
F3_1	F	0.13360	0.29620	0.10630	8
F3_2	F	0.63360	0.79620	0.10630	8
O1_1	O	0.24700	0.00000	0.02775	4
O1_2	O	0.74700	0.50000	0.02775	4
H1_1	H	0.20900	0.10020	0.05400	8
H1_2	H	0.70900	0.60020	0.05400	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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	m_x,m_y,m_z	1.65000	4.03000	0.43000
2	0.75000	0.25000	0.75000	m_x,-m_y,m_z	1.65000	-4.03000	0.43000
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3	0.75000	0.75000	0.75000	m_x,m_y,m_z	1.65000	4.03000	0.43000
4	0.25000	0.75000	0.25000	m_x,-m_y,m_z	1.65000	-4.03000	0.43000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.25000	m_x,m_y,m_z	-1.65000	-4.03000	-0.43000
2	0.25000	0.25000	0.75000	m_x,-m_y,m_z	-1.65000	4.03000	-0.43000
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3	0.25000	0.75000	0.75000	m_x,m_y,m_z	-1.65000	-4.03000	-0.43000
4	0.75000	0.75000	0.25000	m_x,-m_y,m_z	-1.65000	4.03000	-0.43000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,0,m_z	4.20000	0.00000	3.23000
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2	0.50000	0.00000	0.50000	m_x,0,m_z	4.20000	0.00000	3.23000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,0,m_z	-4.20000	0.00000	-3.23000
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2	0.00000	0.50000	0.50000	m_x,0,m_z	-4.20000	0.00000	-3.23000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.00000	0.29920	0.25000
2	0.00000	0.70080	0.75000
3	0.00000	0.29920	0.75000
4	0.00000	0.70080	0.25000
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5	0.50000	0.79920	0.75000
6	0.50000	0.20080	0.25000
7	0.50000	0.79920	0.25000
8	0.50000	0.20080	0.75000

Set of atoms in the unit cell related by symmetry with the atom F2_1:

Atom	x	y	z
1	0.17810	0.00000	0.21970
2	0.82190	0.00000	0.78030
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3	0.67810	0.50000	0.71970
4	0.32190	0.50000	0.28030

Set of atoms in the unit cell related by symmetry with the atom F2_2:

Atom	x	y	z
1	0.67810	0.50000	0.21970
2	0.32190	0.50000	0.78030
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3	0.17810	0.00000	0.71970
4	0.82190	0.00000	0.28030

Set of atoms in the unit cell related by symmetry with the atom F3_1:

Atom	x	y	z
1	0.13360	0.29620	0.10630
2	0.86640	0.70380	0.89370
3	0.86640	0.29620	0.89370
4	0.13360	0.70380	0.10630
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5	0.63360	0.79620	0.60630
6	0.36640	0.20380	0.39370
7	0.36640	0.79620	0.39370
8	0.63360	0.20380	0.60630

Set of atoms in the unit cell related by symmetry with the atom F3_2:

Atom	x	y	z
1	0.63360	0.79620	0.10630
2	0.36640	0.20380	0.89370
3	0.36640	0.79620	0.89370
4	0.63360	0.20380	0.10630
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5	0.13360	0.29620	0.60630
6	0.86640	0.70380	0.39370
7	0.86640	0.29620	0.39370
8	0.13360	0.70380	0.60630

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.24700	0.00000	0.02775
2	0.75300	0.00000	0.97225
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3	0.74700	0.50000	0.52775
4	0.25300	0.50000	0.47225

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.74700	0.50000	0.02775
2	0.25300	0.50000	0.97225
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3	0.24700	0.00000	0.52775
4	0.75300	0.00000	0.47225

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.20900	0.10020	0.05400
2	0.79100	0.89980	0.94600
3	0.79100	0.10020	0.94600
4	0.20900	0.89980	0.05400
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5	0.70900	0.60020	0.55400
6	0.29100	0.39980	0.44600
7	0.29100	0.60020	0.44600
8	0.70900	0.39980	0.55400

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.70900	0.60020	0.05400
2	0.29100	0.39980	0.94600
3	0.29100	0.60020	0.94600
4	0.70900	0.39980	0.05400
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5	0.20900	0.10020	0.55400
6	0.79100	0.89980	0.44600
7	0.79100	0.10020	0.44600
8	0.20900	0.89980	0.55400

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.25000	0.25000	0.25000	4	m_x,m_y,m_z	1.65	4.03	0.43	4.30
Fe1_2	Fe	0.75000	0.25000	0.25000	4	m_x,m_y,m_z	-1.65	-4.03	-0.43	4.30
Fe2_1	Fe	0.00000	0.50000	0.00000	2	m_x,0,m_z	4.2	0.0	3.23	3.96
Fe2_2	Fe	0.50000	0.00000	0.00000	2	m_x,0,m_z	-4.2	0.0	-3.23	3.96

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