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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.00000	0.00000	0.00000	4	0,0,m_z	0.0	0.0	2.7(3)	2.70

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Al1	Al	0.00000	0.00000	0.25700	8
Pd1	Pd	0.00000	0.00000	0.50000	4
Pd2_1	Pd	0.00000	0.50000	0.14600	8
Pd2_2	Pd	0.25000	0.00000	0.14600	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	2.70000
2	0.25000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	2.70000
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3	0.50000	0.00000	0.00000	0,0,-m_z	0.00000	0.00000	-2.70000
4	0.75000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-2.70000

Atom	x	y	z
1	0.00000	0.00000	0.25700
2	0.50000	0.00000	0.74300
3	0.25000	0.50000	0.75700
4	0.75000	0.50000	0.24300
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5	0.50000	0.00000	0.25700
6	0.00000	0.00000	0.74300
7	0.75000	0.50000	0.75700
8	0.25000	0.50000	0.24300

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.25000	0.50000	0.00000
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3	0.50000	0.00000	0.50000
4	0.75000	0.50000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.14600
2	0.50000	0.50000	0.85400
3	0.25000	0.00000	0.64600
4	0.75000	0.00000	0.35400
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5	0.50000	0.50000	0.14600
6	0.00000	0.50000	0.85400
7	0.75000	0.00000	0.64600
8	0.25000	0.00000	0.35400

Atom	x	y	z
1	0.25000	0.00000	0.14600
2	0.75000	0.00000	0.85400
3	0.00000	0.50000	0.64600
4	0.50000	0.50000	0.35400
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5	0.75000	0.00000	0.14600
6	0.25000	0.00000	0.85400
7	0.50000	0.50000	0.64600
8	0.00000	0.50000	0.35400

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.00000	0.00000	0.00000	4	0,0,m_z	0.0	0.0	2.7(3)	2.70

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	2.70000
2	0.25000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	2.70000
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3	0.50000	0.00000	0.00000	0,0,-m_z	0.00000	0.00000	-2.70000
4	0.75000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-2.70000

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mSM4	4	2	special	primary	1

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