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	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
4	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
7	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
8	-x,y,z,+1	{ m₁₀₀ \| 0 }
(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,-y,z,-1	{ 2'₀₀₁ \| 0 }
11	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
12	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
13	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
14	x,y,-z,-1	{ m'₀₀₁ \| 0 }
15	x,-y,z,-1	{ m'₀₁₀ \| 0 }
16	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 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:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	-x,y,-z,-1	2'₀₁₀
12	x,-y,-z,-1	2'₁₀₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	x,-y,z,-1	m'₀₁₀
16	-x,y,z,-1	m'₁₀₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.50000	0.50000	2	m_x,0,0	0.96(4)	0.0	0.0	0.96

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.50000	0.00000	0.2869(3)	4
O1	O	0.00000	0.00000	0.3577(1)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,0	0.96000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-m_x,0,0	-0.96000	0.00000	0.00000

Atom	x	y	z
1	0.50000	0.00000	0.28690
2	0.00000	0.50000	0.21310
(1/2,1/2,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.78690
4	0.50000	0.00000	0.71310

Atom	x	y	z
1	0.00000	0.00000	0.35770
2	0.50000	0.50000	0.14230
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.85770
4	0.00000	0.00000	0.64230

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.50000	0.50000	2	m_x,0,0	0.96(4)	0.0	0.0	0.96

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,0	0.96000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-m_x,0,0	-0.96000	0.00000	0.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mX3+	1	1	primary	1

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