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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
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+1/2,-x+1/2,z,+1	{ m₁₁₀ \| 1/2 1/2 0 }
8	y+1/2,x+1/2,z,+1	{ m_1-10 \| 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,-y,-z,-1	{ 2'₁₀₀ \| 0 }
11	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
12	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
13	y+1/2,-x+1/2,-z,-1	{ -4'⁺₀₀₁ \| 1/2 1/2 0 }
14	-y+1/2,x+1/2,-z,-1	{ -4'^-₀₀₁ \| 1/2 1/2 0 }
15	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
16	y,x,z,-1	{ m'_1-10 \| 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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	y,-x,-z,+1	-4⁺₀₀₁
6	-y,x,-z,+1	-4^-₀₀₁
7	-y,-x,z,+1	m₁₁₀
8	y,x,z,+1	m_1-10
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	y,-x,-z,-1	-4'⁺₀₀₁
14	-y,x,-z,-1	-4'^-₀₀₁
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

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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	0.25000	0.25000	0.20648(13)	4	m_x,m_x,0	2.575(10)	2.575	0.0	3.64

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.25000	0.75000	0.0924(4)	4
Ca2	Ca	0.25000	0.75000	0.3444(4)	4
O1_1	O	0.00000	0.00000	0.2316(3)	4
O1_2	O	0.00000	0.50000	0.2316(3)	4
O2	O	0.25000	0.25000	0.0681(3)	4
Cl1	Cl	0.25000	0.25000	0.4236(2)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.20648	m_x,m_x,0	2.57500	2.57500	0.00000
2	0.75000	0.25000	0.79352	m_x,-m_x,0	2.57500	-2.57500	0.00000
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3	0.75000	0.75000	0.20648	-m_x,-m_x,0	-2.57500	-2.57500	0.00000
4	0.25000	0.75000	0.79352	-m_x,m_x,0	-2.57500	2.57500	0.00000

Atom	x	y	z
1	0.25000	0.75000	0.09240
2	0.75000	0.75000	0.90760
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3	0.75000	0.25000	0.09240
4	0.25000	0.25000	0.90760

Atom	x	y	z
1	0.25000	0.75000	0.34440
2	0.75000	0.75000	0.65560
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3	0.75000	0.25000	0.34440
4	0.25000	0.25000	0.65560

Atom	x	y	z
1	0.00000	0.00000	0.23160
2	0.50000	0.50000	0.76840
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3	0.50000	0.50000	0.23160
4	0.00000	0.00000	0.76840

Atom	x	y	z
1	0.00000	0.50000	0.23160
2	0.50000	0.00000	0.76840
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3	0.50000	0.00000	0.23160
4	0.00000	0.50000	0.76840

Atom	x	y	z
1	0.25000	0.25000	0.06810
2	0.75000	0.25000	0.93190
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3	0.75000	0.75000	0.06810
4	0.25000	0.75000	0.93190

Atom	x	y	z
1	0.25000	0.25000	0.42360
2	0.75000	0.25000	0.57640
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3	0.75000	0.75000	0.42360
4	0.25000	0.75000	0.57640

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.25000	0.25000	0.20648(13)	4	m_x,m_x,0	2.575(10)	2.575	0.0	3.64

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.20648	m_x,m_x,0	2.57500	2.57500	0.00000
2	0.75000	0.25000	0.79352	m_x,-m_x,0	2.57500	-2.57500	0.00000
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3	0.75000	0.75000	0.20648	-m_x,-m_x,0	-2.57500	-2.57500	0.00000
4	0.25000	0.75000	0.79352	-m_x,m_x,0	-2.57500	2.57500	0.00000

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mM1	2	2	special	primary	1

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