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	{ 2₁₀₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x,y,z,+1	{ m₁₀₀ \| 0 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x,-y+1/2,z,-1	{ 2'₀₀₁ \| 0 1/2 0 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 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+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
11	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
12	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
13	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
14	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
15	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
16	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.25000	0.25000	0.25000	4	m_x,0,m_z	0.86(14)	0.0	0.44(20)	0.97
Fe1	Fe	0.00000	0.00000	0.50000	4	m_x,0,0	-4.34(12)	0.0	0.0	4.34

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Na1	Na	0.00000	0.00000	0.00000	4
Na2	Na	0.25000	0.25000	0.75000	4
F1	F	0.00000	0.25000	0.14600	4
F2	F	0.00000	0.41600	0.73400	8
F3	F	0.19600	0.37600	0.42800	16

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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	m_x,0,m_z	0.86000	0.00000	0.44000
2	0.25000	0.75000	0.75000	m_x,0,-m_z	0.86000	0.00000	-0.44000
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3	0.75000	0.75000	0.75000	m_x,0,m_z	0.86000	0.00000	0.44000
4	0.75000	0.25000	0.25000	m_x,0,-m_z	0.86000	0.00000	-0.44000

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	0.50000	m_x,0,0	-4.34000	0.00000	0.00000
2	0.00000	0.50000	0.50000	m_x,0,0	-4.34000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,0,0	-4.34000	0.00000	0.00000
4	0.50000	0.00000	0.00000	m_x,0,0	-4.34000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Na1:

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

Set of atoms in the unit cell related by symmetry with the atom Na2:

Atom	x	y	z
1	0.25000	0.25000	0.75000
2	0.25000	0.75000	0.25000
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.75000	0.25000
4	0.75000	0.25000	0.75000

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

Atom	x	y	z
1	0.00000	0.25000	0.14600
2	0.00000	0.75000	0.85400
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.64600
4	0.50000	0.25000	0.35400

Set of atoms in the unit cell related by symmetry with the atom F2:

Atom	x	y	z
1	0.00000	0.41600	0.73400
2	0.00000	0.58400	0.26600
3	0.00000	0.91600	0.26600
4	0.00000	0.08400	0.73400
(1/2,1/2,1/2) + set click here to show and hide
5	0.50000	0.91600	0.23400
6	0.50000	0.08400	0.76600
7	0.50000	0.41600	0.76600
8	0.50000	0.58400	0.23400

Set of atoms in the unit cell related by symmetry with the atom F3:

Atom	x	y	z
1	0.19600	0.37600	0.42800
2	0.19600	0.62400	0.57200
3	0.80400	0.62400	0.57200
4	0.80400	0.37600	0.42800
5	0.80400	0.87600	0.57200
6	0.80400	0.12400	0.42800
7	0.19600	0.12400	0.42800
8	0.19600	0.87600	0.57200
(1/2,1/2,1/2) + set click here to show and hide
9	0.69600	0.87600	0.92800
10	0.69600	0.12400	0.07200
11	0.30400	0.12400	0.07200
12	0.30400	0.87600	0.92800
13	0.30400	0.37600	0.07200
14	0.30400	0.62400	0.92800
15	0.69600	0.62400	0.92800
16	0.69600	0.37600	0.07200

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.25000	0.25000	0.25000	4	m_x,0,m_z	0.86(14)	0.0	0.44(20)	0.97
Fe1	Fe	0.00000	0.00000	0.50000	4	m_x,0,0	-4.34(12)	0.0	0.0	4.34

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	3

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