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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,y,-z,-1	2'₀₁₀
8	-x,-y,z,-1	2'₀₀₁

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.75000	0.855	4	0,m_y,m_z	0.0	0.0	2.6(3)	2.60

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Fe2	Fe	0.83333	0.50000	0.25000	0.045	4
Nb1	Nb	0.83333	0.50000	0.00000	1.	4
Nb2	Nb	0.00000	0.00000	0.00115	1.	8
S1_1	S	0.99881	0.33643	0.37082	1.	8
S1_2	S	0.83237	0.83001	0.37082	1.	8
S1_3	S	0.66880	0.33357	0.37082	1.	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	0.75000	0,m_y,m_z	0.00000	0.00000	2.60000
2	0.16667	0.50000	0.25000	0,m_y,-m_z	0.00000	0.00000	-2.60000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.75000	0,-m_y,-m_z	0.00000	0.00000	-2.60000
4	0.66667	0.00000	0.25000	0,-m_y,m_z	0.00000	0.00000	2.60000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Fe2:

Atom	x	y	z
1	0.83333	0.50000	0.25000
2	0.33334	0.00000	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.33333	0.00000	0.25000
4	0.83334	0.50000	0.75000

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

Atom	x	y	z
1	0.83333	0.50000	0.00000
2	0.33333	0.00000	0.50000
(1/2,1/2,0)' + set click here to show and hide
3	0.33333	0.00000	0.00000
4	0.83333	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Nb2:

Atom	x	y	z
1	0.00000	0.00000	0.00115
2	0.50000	0.50000	0.49885
3	0.16667	0.50000	0.99885
4	0.66667	0.00000	0.50115
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.00115
6	0.00000	0.00000	0.49885
7	0.66667	0.00000	0.99885
8	0.16667	0.50000	0.50115

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.99881	0.33643	0.37082
2	0.49881	0.16357	0.12918
3	0.16786	0.83643	0.62918
4	0.66786	0.66357	0.87082
(1/2,1/2,0)' + set click here to show and hide
5	0.49881	0.83643	0.37082
6	0.99881	0.66357	0.12918
7	0.66786	0.33643	0.62918
8	0.16786	0.16357	0.87082

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.83237	0.83001	0.37082
2	0.33237	0.66999	0.12918
3	0.33430	0.33001	0.62918
4	0.83430	0.16999	0.87082
(1/2,1/2,0)' + set click here to show and hide
5	0.33237	0.33001	0.37082
6	0.83237	0.16999	0.12918
7	0.83430	0.83001	0.62918
8	0.33430	0.66999	0.87082

Set of atoms in the unit cell related by symmetry with the atom S1_3:

Atom	x	y	z
1	0.66880	0.33357	0.37082
2	0.16880	0.16643	0.12918
3	0.49787	0.83357	0.62918
4	0.99787	0.66643	0.87082
(1/2,1/2,0)' + set click here to show and hide
5	0.16880	0.83357	0.37082
6	0.66880	0.66643	0.12918
7	0.99787	0.33357	0.62918
8	0.49787	0.16643	0.87082

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.75000	0.855	4	0,m_y,m_z	0.0	0.0	2.6(3)	2.60

label	dim. small irrep	dim. full irrep	action	number of modes
mM2	1	3	primary	2

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