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+1/2,-z+1/4,+1	{ 2₁₀₀ \| 0 1/2 1/4 }
3	-x,y+1/2,-z+1/4,+1	{ 2₀₁₀ \| 0 1/2 1/4 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
6	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
7	-y,-x+1/2,z+1/4,+1	{ m₁₁₀ \| 0 1/2 1/4 }
8	y,x+1/2,z+1/4,+1	{ m_1-10 \| 0 1/2 1/4 }
(1/2,1/2,1/2) + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
10	x+1/2,-y,-z+3/4,+1	{ 2₁₀₀ \| 1/2 0 3/4 }
11	-x+1/2,y,-z+3/4,+1	{ 2₀₁₀ \| 1/2 0 3/4 }
12	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
13	y+1/2,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 1/2 1/2 }
14	-y+1/2,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 1/2 1/2 }
15	-y+1/2,-x,z+3/4,+1	{ m₁₁₀ \| 1/2 0 3/4 }
16	y+1/2,x,z+3/4,+1	{ m_1-10 \| 1/2 0 3/4 }

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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	0.00000	0.50000	4	0,0,m_z	0.0	0.0	3.85	3.85

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cu1	Cu	0.00000	0.00000	0.00000	4
S1	S	0.25740	0.25000	0.12500	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	3.85000
2	0.00000	0.50000	0.75000	0,0,-m_z	0.00000	0.00000	-3.85000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.85000
4	0.50000	0.00000	0.25000	0,0,-m_z	0.00000	0.00000	-3.85000

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

Atom	x	y	z
1	0.25740	0.25000	0.12500
2	0.74260	0.75000	0.12500
3	0.25000	0.74260	0.87500
4	0.75000	0.25740	0.87500
(1/2,1/2,1/2) + set click here to show and hide
5	0.75740	0.75000	0.62500
6	0.24260	0.25000	0.62500
7	0.75000	0.24260	0.37500
8	0.25000	0.75740	0.37500

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.50000	4	0,0,m_z	0.0	0.0	3.85	3.85

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	3.85000
2	0.00000	0.50000	0.75000	0,0,-m_z	0.00000	0.00000	-3.85000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.85000
4	0.50000	0.00000	0.25000	0,0,-m_z	0.00000	0.00000	-3.85000

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

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