MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

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

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

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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\|
Fe1	Fe	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	-1.8(3)	3.60(2)	2.5(3)	4.74

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Na1	Na	0.33130	0.47080	0.08450	8
Ba1	Ba	0.00000	0.44418	0.25000	4
V1	V	0.33252	0.47220	0.36802	8
O1	O	0.32380	0.51380	0.25020	8
O2	O	0.38700	0.73430	0.41970	8
O3	O	0.45100	0.24710	0.39680	8
O4	O	0.17050	0.40220	0.41210	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	0.00000	0.50000	0.00000	m_x,m_y,m_z	-1.80000	3.60000	2.50000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-1.80000	-3.60000	2.50000
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3	0.50000	0.00000	0.00000	m_x,m_y,m_z	-1.80000	3.60000	2.50000
4	0.50000	0.00000	0.50000	m_x,-m_y,m_z	-1.80000	-3.60000	2.50000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.33130	0.47080	0.08450
2	0.66870	0.52920	0.91550
3	0.66870	0.47080	0.41550
4	0.33130	0.52920	0.58450
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5	0.83130	0.97080	0.08450
6	0.16870	0.02920	0.91550
7	0.16870	0.97080	0.41550
8	0.83130	0.02920	0.58450

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00000	0.44418	0.25000
2	0.00000	0.55582	0.75000
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3	0.50000	0.94418	0.25000
4	0.50000	0.05582	0.75000

Set of atoms in the unit cell related by symmetry with the atom V1:

Atom	x	y	z
1	0.33252	0.47220	0.36802
2	0.66748	0.52780	0.63198
3	0.66748	0.47220	0.13198
4	0.33252	0.52780	0.86802
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5	0.83252	0.97220	0.36802
6	0.16748	0.02780	0.63198
7	0.16748	0.97220	0.13198
8	0.83252	0.02780	0.86802

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

Atom	x	y	z
1	0.32380	0.51380	0.25020
2	0.67620	0.48620	0.74980
3	0.67620	0.51380	0.24980
4	0.32380	0.48620	0.75020
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5	0.82380	0.01380	0.25020
6	0.17620	0.98620	0.74980
7	0.17620	0.01380	0.24980
8	0.82380	0.98620	0.75020

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

Atom	x	y	z
1	0.38700	0.73430	0.41970
2	0.61300	0.26570	0.58030
3	0.61300	0.73430	0.08030
4	0.38700	0.26570	0.91970
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5	0.88700	0.23430	0.41970
6	0.11300	0.76570	0.58030
7	0.11300	0.23430	0.08030
8	0.88700	0.76570	0.91970

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

Atom	x	y	z
1	0.45100	0.24710	0.39680
2	0.54900	0.75290	0.60320
3	0.54900	0.24710	0.10320
4	0.45100	0.75290	0.89680
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5	0.95100	0.74710	0.39680
6	0.04900	0.25290	0.60320
7	0.04900	0.74710	0.10320
8	0.95100	0.25290	0.89680

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

Atom	x	y	z
1	0.17050	0.40220	0.41210
2	0.82950	0.59780	0.58790
3	0.82950	0.40220	0.08790
4	0.17050	0.59780	0.91210
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5	0.67050	0.90220	0.41210
6	0.32950	0.09780	0.58790
7	0.32950	0.90220	0.08790
8	0.67050	0.09780	0.91210

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	-1.8(3)	3.60(2)	2.5(3)	4.74

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3

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