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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 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:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'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	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	2.64	0.0	-2.15	3.89

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.76954	0.04660	0.16846	8
N1	N	0.00000	0.32934	0.25000	4
O1	O	0.00648	0.82170	0.08952	8
C1	C	0.00000	0.77094	0.25000	4
H1	H	0.00000	0.68600	0.25000	4
H2	H	0.40400	0.87420	0.23100	8
H3	H	0.48800	0.78450	0.13900	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	0.00000	0.00000	m_x,m_y,m_z	2.64000	0.00000	-2.15000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.64000	0.00000	2.15000
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3	0.50000	0.50000	0.00000	-m_x,-m_y,-m_z	-2.64000	0.00000	2.15000
4	0.00000	0.00000	0.50000	m_x,-m_y,m_z	2.64000	0.00000	-2.15000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cl1:

Atom	x	y	z
1	0.76954	0.04660	0.16846
2	0.73046	0.54660	0.33154
3	0.23046	0.95340	0.83154
4	0.26954	0.45340	0.66846
(1/2,1/2,0)' + set click here to show and hide
5	0.26954	0.54660	0.16846
6	0.23046	0.04660	0.33154
7	0.73046	0.45340	0.83154
8	0.76954	0.95340	0.66846

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.00000	0.32934	0.25000
2	0.00000	0.67066	0.75000
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3	0.50000	0.82934	0.25000
4	0.50000	0.17066	0.75000

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

Atom	x	y	z
1	0.00648	0.82170	0.08952
2	0.49352	0.32170	0.41048
3	0.99352	0.17830	0.91048
4	0.50648	0.67830	0.58952
(1/2,1/2,0)' + set click here to show and hide
5	0.50648	0.32170	0.08952
6	0.99352	0.82170	0.41048
7	0.49352	0.67830	0.91048
8	0.00648	0.17830	0.58952

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.00000	0.77094	0.25000
2	0.00000	0.22906	0.75000
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3	0.50000	0.27094	0.25000
4	0.50000	0.72906	0.75000

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.00000	0.68600	0.25000
2	0.00000	0.31400	0.75000
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3	0.50000	0.18600	0.25000
4	0.50000	0.81400	0.75000

Set of atoms in the unit cell related by symmetry with the atom H2:

Atom	x	y	z
1	0.40400	0.87420	0.23100
2	0.09600	0.37420	0.26900
3	0.59600	0.12580	0.76900
4	0.90400	0.62580	0.73100
(1/2,1/2,0)' + set click here to show and hide
5	0.90400	0.37420	0.23100
6	0.59600	0.87420	0.26900
7	0.09600	0.62580	0.76900
8	0.40400	0.12580	0.73100

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.48800	0.78450	0.13900
2	0.01200	0.28450	0.36100
3	0.51200	0.21550	0.86100
4	0.98800	0.71550	0.63900
(1/2,1/2,0)' + set click here to show and hide
5	0.98800	0.28450	0.13900
6	0.51200	0.78450	0.36100
7	0.01200	0.71550	0.86100
8	0.48800	0.21550	0.63900

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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	0.00000	0.00000	4	m_x,m_y,m_z	2.64	0.0	-2.15	3.89

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