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+1/4,-z,+1	{ 2₁₀₀ \| 1/2 1/4 0 }
3	-x+1/2,-y+3/4,z+1/2,+1	{ 2₀₀₁ \| 1/2 3/4 1/2 }
4	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
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5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	x+1/2,-y+3/4,-z,-1	{ 2'₁₀₀ \| 1/2 3/4 0 }
7	-x+1/2,-y+1/4,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/4 1/2 }
8	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 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	2₀₀₁
4	-x,y,-z,+1	2₀₁₀
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5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,z,-1	2'₀₀₁
8	-x,y,-z,-1	2'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.00000	0.07280	0.25000	4	m_x,0,m_z	3.84	0.0	0.0	3.84
Fe1_2	Fe	0.00000	0.92720	0.75000	4	m_x,0,m_z	3.84	0.0	0.0	3.84

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1_1	Nb	0.15630	0.16555	0.76860	8
Nb1_2	Nb	0.84370	0.83445	0.23140	8
O1_1	O	0.09110	0.20040	0.41800	8
O1_2	O	0.90890	0.79960	0.58200	8
O2_1	O	0.07010	0.05555	0.91680	8
O2_2	O	0.92990	0.94445	0.08320	8
O3_1	O	0.25960	0.04845	0.57500	8
O3_2	O	0.74040	0.95155	0.42500	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	0.00000	0.07280	0.25000	m_x,0,m_z	3.84000	0.00000	0.00000
2	0.50000	0.17720	0.75000	m_x,0,-m_z	3.84000	0.00000	0.00000
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3	0.00000	0.57280	0.25000	-m_x,0,-m_z	-3.84000	0.00000	0.00000
4	0.50000	0.67720	0.75000	-m_x,0,m_z	-3.84000	0.00000	0.00000

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	0.00000	0.92720	0.75000	m_x,0,m_z	3.84000	0.00000	0.00000
2	0.50000	0.32280	0.25000	m_x,0,-m_z	3.84000	0.00000	0.00000
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3	0.00000	0.42720	0.75000	-m_x,0,-m_z	-3.84000	0.00000	0.00000
4	0.50000	0.82280	0.25000	-m_x,0,m_z	-3.84000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Nb1_1:

Atom	x	y	z
1	0.15630	0.16555	0.76860
2	0.65630	0.08445	0.23140
3	0.34370	0.58445	0.26860
4	0.84370	0.66555	0.73140
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5	0.15630	0.66555	0.76860
6	0.65630	0.58445	0.23140
7	0.34370	0.08445	0.26860
8	0.84370	0.16555	0.73140

Set of atoms in the unit cell related by symmetry with the atom Nb1_2:

Atom	x	y	z
1	0.84370	0.83445	0.23140
2	0.34370	0.41555	0.76860
3	0.65630	0.91555	0.73140
4	0.15630	0.33445	0.26860
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5	0.84370	0.33445	0.23140
6	0.34370	0.91555	0.76860
7	0.65630	0.41555	0.73140
8	0.15630	0.83445	0.26860

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

Atom	x	y	z
1	0.09110	0.20040	0.41800
2	0.59110	0.04960	0.58200
3	0.40890	0.54960	0.91800
4	0.90890	0.70040	0.08200
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5	0.09110	0.70040	0.41800
6	0.59110	0.54960	0.58200
7	0.40890	0.04960	0.91800
8	0.90890	0.20040	0.08200

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

Atom	x	y	z
1	0.90890	0.79960	0.58200
2	0.40890	0.45040	0.41800
3	0.59110	0.95040	0.08200
4	0.09110	0.29960	0.91800
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5	0.90890	0.29960	0.58200
6	0.40890	0.95040	0.41800
7	0.59110	0.45040	0.08200
8	0.09110	0.79960	0.91800

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.07010	0.05555	0.91680
2	0.57010	0.19445	0.08320
3	0.42990	0.69445	0.41680
4	0.92990	0.55555	0.58320
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5	0.07010	0.55555	0.91680
6	0.57010	0.69445	0.08320
7	0.42990	0.19445	0.41680
8	0.92990	0.05555	0.58320

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.92990	0.94445	0.08320
2	0.42990	0.30555	0.91680
3	0.57010	0.80555	0.58320
4	0.07010	0.44445	0.41680
(0,1/2,0)' + set click here to show and hide
5	0.92990	0.44445	0.08320
6	0.42990	0.80555	0.91680
7	0.57010	0.30555	0.58320
8	0.07010	0.94445	0.41680

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.25960	0.04845	0.57500
2	0.75960	0.20155	0.42500
3	0.24040	0.70155	0.07500
4	0.74040	0.54845	0.92500
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5	0.25960	0.54845	0.57500
6	0.75960	0.70155	0.42500
7	0.24040	0.20155	0.07500
8	0.74040	0.04845	0.92500

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.74040	0.95155	0.42500
2	0.24040	0.29845	0.57500
3	0.75960	0.79845	0.92500
4	0.25960	0.45155	0.07500
(0,1/2,0)' + set click here to show and hide
5	0.74040	0.45155	0.42500
6	0.24040	0.79845	0.57500
7	0.75960	0.29845	0.92500
8	0.25960	0.95155	0.07500

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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	0.00000	0.07280	0.25000	4	m_x,0,m_z	3.84	0.0	0.0	3.84
Fe1_2	Fe	0.00000	0.92720	0.75000	4	m_x,0,m_z	3.84	0.0	0.0	3.84

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mY2	2	2	special	primary	2

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