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

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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	Fe	0.1645(8)	0.501(3)	0.0132(5)	8	m_x,m_y,m_z	3.83(4)	0.0	0.0	3.83
Fe2	Fe	0.1722(9)	0.505(2)	0.30660(6)	8	m_x,m_y,m_z	3.83	0.0	0.0	3.83

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	-0.0007(11)	0.000(3)	0.1421(8)	8
O1_1	O	0.1698(16)	0.850(3)	0.084(1)	8
O1_2	O	0.3462(16)	0.3192(19)	0.087(1)	8
O1_3	O	0.4951(17)	0.825(2)	0.085(1)	8
O2_1	O	0.00000	0.720(4)	0.25000	4
O2_2	O	0.1365(12)	0.145(3)	0.25000	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	0.16450	0.50100	0.01320	m_x,m_y,m_z	3.83000	0.00000	0.00000
2	0.83550	0.50100	0.48680	-m_x,m_y,-m_z	-3.83000	0.00000	0.00000
3	0.83550	0.49900	0.98680	-m_x,-m_y,-m_z	-3.83000	0.00000	0.00000
4	0.16450	0.49900	0.51320	m_x,-m_y,m_z	3.83000	0.00000	0.00000
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5	0.66450	0.00100	0.01320	m_x,m_y,m_z	3.83000	0.00000	0.00000
6	0.33550	0.00100	0.48680	-m_x,m_y,-m_z	-3.83000	0.00000	0.00000
7	0.33550	0.99900	0.98680	-m_x,-m_y,-m_z	-3.83000	0.00000	0.00000
8	0.66450	0.99900	0.51320	m_x,-m_y,m_z	3.83000	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	0.17220	0.50500	0.30660	m_x,m_y,m_z	3.83000	0.00000	0.00000
2	0.82780	0.50500	0.19340	-m_x,m_y,-m_z	-3.83000	0.00000	0.00000
3	0.82780	0.49500	0.69340	-m_x,-m_y,-m_z	-3.83000	0.00000	0.00000
4	0.17220	0.49500	0.80660	m_x,-m_y,m_z	3.83000	0.00000	0.00000
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5	0.67220	0.00500	0.30660	m_x,m_y,m_z	3.83000	0.00000	0.00000
6	0.32780	0.00500	0.19340	-m_x,m_y,-m_z	-3.83000	0.00000	0.00000
7	0.32780	0.99500	0.69340	-m_x,-m_y,-m_z	-3.83000	0.00000	0.00000
8	0.67220	0.99500	0.80660	m_x,-m_y,m_z	3.83000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Nb1:

Atom	x	y	z
1	0.99930	0.00000	0.14210
2	0.00070	0.00000	0.35790
3	0.00070	0.00000	0.85790
4	0.99930	0.00000	0.64210
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5	0.49930	0.50000	0.14210
6	0.50070	0.50000	0.35790
7	0.50070	0.50000	0.85790
8	0.49930	0.50000	0.64210

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

Atom	x	y	z
1	0.16980	0.85000	0.08400
2	0.83020	0.85000	0.41600
3	0.83020	0.15000	0.91600
4	0.16980	0.15000	0.58400
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5	0.66980	0.35000	0.08400
6	0.33020	0.35000	0.41600
7	0.33020	0.65000	0.91600
8	0.66980	0.65000	0.58400

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

Atom	x	y	z
1	0.34620	0.31920	0.08700
2	0.65380	0.31920	0.41300
3	0.65380	0.68080	0.91300
4	0.34620	0.68080	0.58700
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5	0.84620	0.81920	0.08700
6	0.15380	0.81920	0.41300
7	0.15380	0.18080	0.91300
8	0.84620	0.18080	0.58700

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

Atom	x	y	z
1	0.49510	0.82500	0.08500
2	0.50490	0.82500	0.41500
3	0.50490	0.17500	0.91500
4	0.49510	0.17500	0.58500
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5	0.99510	0.32500	0.08500
6	0.00490	0.32500	0.41500
7	0.00490	0.67500	0.91500
8	0.99510	0.67500	0.58500

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

Atom	x	y	z
1	0.00000	0.72000	0.25000
2	0.00000	0.28000	0.75000
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3	0.50000	0.22000	0.25000
4	0.50000	0.78000	0.75000

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

Atom	x	y	z
1	0.13650	0.14500	0.25000
2	0.86350	0.14500	0.25000
3	0.86350	0.85500	0.75000
4	0.13650	0.85500	0.75000
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5	0.63650	0.64500	0.25000
6	0.36350	0.64500	0.25000
7	0.36350	0.35500	0.75000
8	0.63650	0.35500	0.75000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.1645(8)	0.501(3)	0.0132(5)	8	m_x,m_y,m_z	3.83(4)	0.0	0.0	3.83
Fe2	Fe	0.1722(9)	0.505(2)	0.30660(6)	8	m_x,m_y,m_z	3.83	0.0	0.0	3.83

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1-	1	1	primary	6

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