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	{ 2₀₀₁ \| 0 }
3	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
4	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
5	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
7	y+1/2,x+1/2,z,+1	{ m_1-10 \| 1/2 1/2 0 }
8	-y+1/2,-x+1/2,z,+1	{ m₁₁₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
9	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
10	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
11	-y+1/2,x+1/2,z,-1	{ 4'⁺₀₀₁ \| 1/2 1/2 0 }
12	y+1/2,-x+1/2,z,-1	{ 4'^-₀₀₁ \| 1/2 1/2 0 }
13	-x,y,z,-1	{ m'₁₀₀ \| 0 }
14	x,-y,z,-1	{ m'₀₁₀ \| 0 }
15	y,x,z,-1	{ m'_1-10 \| 0 }
16	-y,-x,z,-1	{ m'₁₁₀ \| 0 }

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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	-y,x,z,+1	4⁺₀₀₁
4	y,-x,z,+1	4^-₀₀₁
5	-x,y,z,+1	m₁₀₀
6	x,-y,z,+1	m₀₁₀
7	y,x,z,+1	m_1-10
8	-y,-x,z,+1	m₁₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	-y,x,z,-1	4'⁺₀₀₁
12	y,-x,z,-1	4'^-₀₀₁
13	-x,y,z,-1	m'₁₀₀
14	x,-y,z,-1	m'₀₁₀
15	y,x,z,-1	m'_1-10
16	-y,-x,z,-1	m'₁₁₀

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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	0.25000	0.75000	0.50000	1.00000	4	M_x,-M_x,0	-0.12728	0.12728	0.0	0.18

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1	La	0.00000	0.00000	0.14467		2
La2	La	0.00000	0.50000	0.85533	1.00000	2
As1	As	0.00000	0.00000	0.64550	0.55000	2
As2	As	0.00000	0.50000	0.35450	0.55000	2
P1	P	0.00000	0.00000	0.64550	0.45000	2
P2	P	0.00000	0.50000	0.35450	0.45000	2
O1	O	0.25000	0.75000	0.00000	1.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.75000	0.50000	m_x,m_x,0	-0.12728	0.12728	0.00000
2	0.25000	0.25000	0.50000	-m_x,m_x,0	-0.12728	-0.12728	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.25000	0.50000	-m_x,-m_x,0	0.12728	-0.12728	0.00000
4	0.75000	0.75000	0.50000	m_x,-m_x,0	0.12728	0.12728	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.14467
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.50000	0.14467

Atom	x	y	z
1	0.00000	0.50000	0.85533
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.00000	0.85533

Atom	x	y	z
1	0.00000	0.00000	0.64550
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.50000	0.64550

Atom	x	y	z
1	0.00000	0.50000	0.35450
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.00000	0.35450

Atom	x	y	z
1	0.00000	0.00000	0.64550
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.50000	0.64550

Atom	x	y	z
1	0.00000	0.50000	0.35450
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.00000	0.35450

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.25000	0.75000	0.50000	4	M_x,-M_x,0	-0.12728	0.12728	0.0	0.18

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.75000	0.50000	m_x,m_x,0	-0.12728	0.12728	0.00000
2	0.25000	0.25000	0.50000	-m_x,m_x,0	-0.12728	-0.12728	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.25000	0.50000	-m_x,-m_x,0	0.12728	-0.12728	0.00000
4	0.75000	0.75000	0.50000	m_x,-m_x,0	0.12728	0.12728	0.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mM4	1	2	primary	1

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