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+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
5	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	x,y,-z,+1	{ m₀₀₁ \| 0 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
11	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
12	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
13	-x,-y,-z,-1	{ -1' \| 0 }
14	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }
15	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
16	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,y,-z,-1	2'₀₁₀
11	-x,-y,z,-1	2'₀₀₁
12	x,-y,-z,-1	2'₁₀₀
13	-x,-y,-z,-1	-1'
14	x,-y,z,-1	m'₀₁₀
15	x,y,-z,-1	m'₀₀₁
16	-x,y,z,-1	m'₁₀₀

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	0.5	4	0,0,0	0.0	0.00
Fe2	Fe	0.00000	0.50000	0.25000	0.9	4	m_x,m_y,0	2.5	2.50
Fe3	Fe	0.00010	0.27530	0.00000	0.44	8	0,0,m_z	0.0	0.00
Fe4	Fe	0.74110	0.38630	0.25000	0.9	8	m_x,m_y,0	1.8	1.80

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Mn1	Mn	0.00000	0.00000	0.00000	0.5	4
Mn2	Mn	0.00000	0.50000	0.25000	0.1	4
Mn3	Mn	0.00010	0.27530	0.00000	0.56	8
Mn4	Mn	0.74110	0.38630	0.25000	0.1	8
B1	B	0.27100	0.36100	0.25000	1.	8
O1	O	0.84300	0.04320	0.25000	1.	8
O2	O	0.38520	0.07670	0.00000	1.	8
O3	O	0.62560	0.13860	0.25000	1.	8
O4	O	0.11350	0.14100	0.00000	1.	8
O5	O	0.83800	0.23610	0.25000	1.	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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,0	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.00000	0,0,0	0.00000	0.00000	0.00000
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3	0.00000	0.00000	0.50000	0,0,0	0.00000	0.00000	0.00000
4	0.50000	0.50000	0.50000	0,0,0	0.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,0	0.00000	2.50000	0.00000
2	0.50000	0.00000	0.75000	-m_x,m_y,0	0.00000	2.50000	0.00000
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3	0.00000	0.50000	0.75000	-m_x,-m_y,0	0.00000	-2.50000	0.00000
4	0.50000	0.00000	0.25000	m_x,-m_y,0	0.00000	-2.50000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00010	0.27530	0.00000	0,0,m_z	0.00000	0.00000	0.00000
2	0.49990	0.77530	0.00000	0,0,-m_z	0.00000	0.00000	0.00000
3	0.00000	0.72470	0.50000	0,0,m_z	0.00000	0.00000	0.00000
4	0.50010	0.22470	0.50000	0,0,-m_z	0.00000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.00010	0.27530	0.50000	0,0,-m_z	0.00000	0.00000	0.00000
6	0.49990	0.77530	0.50000	0,0,m_z	0.00000	0.00000	0.00000
7	0.00000	0.72470	0.00000	0,0,-m_z	0.00000	0.00000	0.00000
8	0.50010	0.22470	0.00000	0,0,m_z	0.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.74110	0.38630	0.25000	m_x,m_y,0	0.00000	1.80000	0.00000
2	0.75890	0.88630	0.75000	-m_x,m_y,0	0.00000	1.80000	0.00000
3	0.25890	0.61370	0.75000	-m_x,-m_y,0	0.00000	-1.80000	0.00000
4	0.24110	0.11370	0.25000	m_x,-m_y,0	0.00000	-1.80000	0.00000
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5	0.74110	0.38630	0.75000	-m_x,-m_y,0	0.00000	-1.80000	0.00000
6	0.75890	0.88630	0.25000	m_x,-m_y,0	0.00000	-1.80000	0.00000
7	0.25890	0.61370	0.25000	m_x,m_y,0	0.00000	1.80000	0.00000
8	0.24110	0.11370	0.75000	-m_x,m_y,0	0.00000	1.80000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.00000
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3	0.00000	0.00000	0.50000
4	0.50000	0.50000	0.50000

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

Atom	x	y	z
1	0.00000	0.50000	0.25000
2	0.50000	0.00000	0.75000
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3	0.00000	0.50000	0.75000
4	0.50000	0.00000	0.25000

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

Atom	x	y	z
1	0.00010	0.27530	0.00000
2	0.49990	0.77530	0.00000
3	0.00000	0.72470	0.50000
4	0.50010	0.22470	0.50000
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5	0.00010	0.27530	0.50000
6	0.49990	0.77530	0.50000
7	0.00000	0.72470	0.00000
8	0.50010	0.22470	0.00000

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

Atom	x	y	z
1	0.74110	0.38630	0.25000
2	0.75890	0.88630	0.75000
3	0.25890	0.61370	0.75000
4	0.24110	0.11370	0.25000
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5	0.74110	0.38630	0.75000
6	0.75890	0.88630	0.25000
7	0.25890	0.61370	0.25000
8	0.24110	0.11370	0.75000

Set of atoms in the unit cell related by symmetry with the atom B1:

Atom	x	y	z
1	0.27100	0.36100	0.25000
2	0.22900	0.86100	0.75000
3	0.72900	0.63900	0.75000
4	0.77100	0.13900	0.25000
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5	0.27100	0.36100	0.75000
6	0.22900	0.86100	0.25000
7	0.72900	0.63900	0.25000
8	0.77100	0.13900	0.75000

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

Atom	x	y	z
1	0.84300	0.04320	0.25000
2	0.65700	0.54320	0.75000
3	0.15700	0.95680	0.75000
4	0.34300	0.45680	0.25000
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5	0.84300	0.04320	0.75000
6	0.65700	0.54320	0.25000
7	0.15700	0.95680	0.25000
8	0.34300	0.45680	0.75000

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

Atom	x	y	z
1	0.38520	0.07670	0.00000
2	0.11480	0.57670	0.00000
3	0.61480	0.92330	0.50000
4	0.88520	0.42330	0.50000
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5	0.38520	0.07670	0.50000
6	0.11480	0.57670	0.50000
7	0.61480	0.92330	0.00000
8	0.88520	0.42330	0.00000

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

Atom	x	y	z
1	0.62560	0.13860	0.25000
2	0.87440	0.63860	0.75000
3	0.37440	0.86140	0.75000
4	0.12560	0.36140	0.25000
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5	0.62560	0.13860	0.75000
6	0.87440	0.63860	0.25000
7	0.37440	0.86140	0.25000
8	0.12560	0.36140	0.75000

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

Atom	x	y	z
1	0.11350	0.14100	0.00000
2	0.38650	0.64100	0.00000
3	0.88650	0.85900	0.50000
4	0.61350	0.35900	0.50000
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5	0.11350	0.14100	0.50000
6	0.38650	0.64100	0.50000
7	0.88650	0.85900	0.00000
8	0.61350	0.35900	0.00000

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

Atom	x	y	z
1	0.83800	0.23610	0.25000
2	0.66200	0.73610	0.75000
3	0.16200	0.76390	0.75000
4	0.33800	0.26390	0.25000
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5	0.83800	0.23610	0.75000
6	0.66200	0.73610	0.25000
7	0.16200	0.76390	0.25000
8	0.33800	0.26390	0.75000

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	0.5	4	0,0,0	0.0	0.00
Fe2	Fe	0.00000	0.50000	0.25000	0.9	4	m_x,m_y,0	2.5	2.50
Fe3	Fe	0.00010	0.27530	0.00000	0.44	8	0,0,m_z	0.0	0.00
Fe4	Fe	0.74110	0.38630	0.25000	0.9	8	m_x,m_y,0	1.8	1.80

label	dim. small irrep	dim. full irrep	action	number of modes
mZ4-	1	1	primary	5

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