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	0.83410(14)	0.4985(4)	0.69111(9)	8	m_x,m_y,m_z	3.651(4)	-0.204(8)	-0.863(11)	3.78
Fe2	Fe	0.83585(12)	0.5044(3)	0.48523(6)	8	m_x,m_y,m_z	4.675(11)	0.484(9)	-2.151(15)	5.21

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00100	0.99960	0.64284	8
O1	O	0.84500	0.82100	0.08630	8
O2	O	0.67200	0.35500	0.08580	8
O3	O	0.98600	0.32800	0.08330	8
O4	O	0.00000	0.72200	0.25000	4
O5	O	0.14100	0.14500	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	0.83410	0.49850	0.69111	m_x,m_y,m_z	3.65100	-0.20400	-0.86300
2	0.16590	0.49850	0.80889	-m_x,m_y,-m_z	-3.65100	-0.20400	0.86300
3	0.16590	0.50150	0.30889	-m_x,-m_y,-m_z	-3.65100	0.20400	0.86300
4	0.83410	0.50150	0.19111	m_x,-m_y,m_z	3.65100	0.20400	-0.86300
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5	0.33410	0.99850	0.69111	m_x,m_y,m_z	3.65100	-0.20400	-0.86300
6	0.66590	0.99850	0.80889	-m_x,m_y,-m_z	-3.65100	-0.20400	0.86300
7	0.66590	0.00150	0.30889	-m_x,-m_y,-m_z	-3.65100	0.20400	0.86300
8	0.33410	0.00150	0.19111	m_x,-m_y,m_z	3.65100	0.20400	-0.86300

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	0.83585	0.50440	0.48523	m_x,m_y,m_z	4.67500	0.48400	-2.15100
2	0.16415	0.50440	0.01477	-m_x,m_y,-m_z	-4.67500	0.48400	2.15100
3	0.16415	0.49560	0.51477	-m_x,-m_y,-m_z	-4.67500	-0.48400	2.15100
4	0.83585	0.49560	0.98523	m_x,-m_y,m_z	4.67500	-0.48400	-2.15100
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5	0.33585	0.00440	0.48523	m_x,m_y,m_z	4.67500	0.48400	-2.15100
6	0.66415	0.00440	0.01477	-m_x,m_y,-m_z	-4.67500	0.48400	2.15100
7	0.66415	0.99560	0.51477	-m_x,-m_y,-m_z	-4.67500	-0.48400	2.15100
8	0.33585	0.99560	0.98523	m_x,-m_y,m_z	4.67500	-0.48400	-2.15100

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00100	0.99960	0.64284
2	0.99900	0.99960	0.85716
3	0.99900	0.00040	0.35716
4	0.00100	0.00040	0.14284
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5	0.50100	0.49960	0.64284
6	0.49900	0.49960	0.85716
7	0.49900	0.50040	0.35716
8	0.50100	0.50040	0.14284

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

Atom	x	y	z
1	0.84500	0.82100	0.08630
2	0.15500	0.82100	0.41370
3	0.15500	0.17900	0.91370
4	0.84500	0.17900	0.58630
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5	0.34500	0.32100	0.08630
6	0.65500	0.32100	0.41370
7	0.65500	0.67900	0.91370
8	0.34500	0.67900	0.58630

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

Atom	x	y	z
1	0.67200	0.35500	0.08580
2	0.32800	0.35500	0.41420
3	0.32800	0.64500	0.91420
4	0.67200	0.64500	0.58580
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5	0.17200	0.85500	0.08580
6	0.82800	0.85500	0.41420
7	0.82800	0.14500	0.91420
8	0.17200	0.14500	0.58580

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

Atom	x	y	z
1	0.98600	0.32800	0.08330
2	0.01400	0.32800	0.41670
3	0.01400	0.67200	0.91670
4	0.98600	0.67200	0.58330
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5	0.48600	0.82800	0.08330
6	0.51400	0.82800	0.41670
7	0.51400	0.17200	0.91670
8	0.48600	0.17200	0.58330

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.00000	0.72200	0.25000
2	0.00000	0.27800	0.75000
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3	0.50000	0.22200	0.25000
4	0.50000	0.77800	0.75000

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.14100	0.14500	0.25000
2	0.85900	0.14500	0.25000
3	0.85900	0.85500	0.75000
4	0.14100	0.85500	0.75000
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5	0.64100	0.64500	0.25000
6	0.35900	0.64500	0.25000
7	0.35900	0.35500	0.75000
8	0.64100	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	0.83410(14)	0.4985(4)	0.69111(9)	8	m_x,m_y,m_z	3.651(4)	-0.204(8)	-0.863(11)	3.78
Fe2	Fe	0.83585(12)	0.5044(3)	0.48523(6)	8	m_x,m_y,m_z	4.675(11)	0.484(9)	-2.151(15)	5.21

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