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

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

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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Mn1_1	Mn	0.00000	0.50000	0.50000	2	0,0,m_z	-2.92(2)	2.92
Mn1_2	Mn	0.50000	0.00000	0.50000	2	0,0,m_z	-2.92	2.92
Mn1_3	Mn	0.50000	0.50000	0.00000	2	0,0,m_z	-2.92	2.92

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.00000	0.00000	0.00000	2
Al1	Al	0.25000	0.25000	0.25000	8
O1_1	O	0.00000	0.18080	0.30220	8
O1_2	O	0.30220	0.00000	0.18080	8
O1_3	O	0.18080	0.30220	0.00000	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_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	-2.92000
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2	0.50000	0.00000	0.00000	0,0,-m_z	0.00000	0.00000	2.92000

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	0.50000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	-2.92000
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2	0.00000	0.50000	0.00000	0,0,-m_z	0.00000	0.00000	2.92000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	-2.92000
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2	0.00000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	2.92000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Y1:

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

Set of atoms in the unit cell related by symmetry with the atom Al1:

Atom	x	y	z
1	0.25000	0.25000	0.25000
2	0.75000	0.25000	0.25000
3	0.25000	0.75000	0.25000
4	0.75000	0.75000	0.25000
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5	0.75000	0.75000	0.75000
6	0.25000	0.75000	0.75000
7	0.75000	0.25000	0.75000
8	0.25000	0.25000	0.75000

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

Atom	x	y	z
1	0.00000	0.18080	0.30220
2	0.50000	0.31920	0.19780
3	0.50000	0.68080	0.19780
4	0.00000	0.81920	0.30220
(1/2,1/2,1/2)' + set click here to show and hide
5	0.50000	0.68080	0.80220
6	0.00000	0.81920	0.69780
7	0.00000	0.18080	0.69780
8	0.50000	0.31920	0.80220

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

Atom	x	y	z
1	0.30220	0.00000	0.18080
2	0.80220	0.50000	0.31920
3	0.19780	0.50000	0.31920
4	0.69780	0.00000	0.18080
(1/2,1/2,1/2)' + set click here to show and hide
5	0.80220	0.50000	0.68080
6	0.30220	0.00000	0.81920
7	0.69780	0.00000	0.81920
8	0.19780	0.50000	0.68080

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.18080	0.30220	0.00000
2	0.68080	0.19780	0.50000
3	0.31920	0.80220	0.50000
4	0.81920	0.69780	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.68080	0.80220	0.50000
6	0.18080	0.69780	0.00000
7	0.81920	0.30220	0.00000
8	0.31920	0.19780	0.50000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Mn1_1	Mn	0.00000	0.50000	0.50000	2	0,0,m_z	-2.92(2)	2.92
Mn1_2	Mn	0.50000	0.00000	0.50000	2	0,0,m_z	-2.92	2.92
Mn1_3	Mn	0.50000	0.50000	0.00000	2	0,0,m_z	-2.92	2.92

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mH4+	3	3	special	primary	3

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