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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,0,0	0.9	0.0	0.0	0.90
Fe1	Fe	0.00000	0.27512	0.10784	8	m_x,0,0	-3.2	0.0	0.0	3.20

Non-magnetic atoms:

Label	Atom type	y	z	Multiplicity
Ca1	Ca	0.52404	0.25000	4
O1	O	0.20310	0.25000	4
O2	O	0.64800	0.44861	8
O3	O	0.91185	0.13656	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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	0.90000	0.00000	0.00000
2	0.00000	0.00000	0.50000	-m_x,0,0	-0.90000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,0,0	-0.90000	0.00000	0.00000
4	0.50000	0.50000	0.50000	m_x,0,0	0.90000	0.00000	0.00000

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	0.27512	0.10784	m_x,0,0	-3.20000	0.00000	0.00000
2	0.00000	0.72488	0.60784	-m_x,0,0	3.20000	0.00000	0.00000
3	0.00000	0.72488	0.89216	m_x,0,0	-3.20000	0.00000	0.00000
4	0.00000	0.27512	0.39216	-m_x,0,0	3.20000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.77512	0.10784	-m_x,0,0	3.20000	0.00000	0.00000
6	0.50000	0.22488	0.60784	m_x,0,0	-3.20000	0.00000	0.00000
7	0.50000	0.22488	0.89216	-m_x,0,0	3.20000	0.00000	0.00000
8	0.50000	0.77512	0.39216	m_x,0,0	-3.20000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

Atom	x	y	z
1	0.00000	0.52404	0.25000
2	0.00000	0.47596	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.02404	0.25000
4	0.50000	0.97596	0.75000

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

Atom	x	y	z
1	0.00000	0.20310	0.25000
2	0.00000	0.79690	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.70310	0.25000
4	0.50000	0.29690	0.75000

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

Atom	x	y	z
1	0.00000	0.64800	0.44861
2	0.00000	0.35200	0.94861
3	0.00000	0.35200	0.55139
4	0.00000	0.64800	0.05139
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.14800	0.44861
6	0.50000	0.85200	0.94861
7	0.50000	0.85200	0.55139
8	0.50000	0.14800	0.05139

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

Atom	x	y	z
1	0.00000	0.91185	0.13656
2	0.00000	0.08815	0.63656
3	0.00000	0.08815	0.86344
4	0.00000	0.91185	0.36344
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.41185	0.13656
6	0.50000	0.58815	0.63656
7	0.50000	0.58815	0.86344
8	0.50000	0.41185	0.36344

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,0,0	0.9	0.0	0.0	0.90
Fe1	Fe	0.00000	0.27512	0.10784	8	m_x,0,0	-3.2	0.0	0.0	3.20

label	dim. small irrep	dim. full irrep	action	number of modes
mY1+	1	1	primary	2

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