MAGNDATA - Collection of Magnetic Structures

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,-2x+y,-z+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
3	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
4	x+1/2,2x-y,-z,+1	{ 2₁₁₀ \| 1/2 0 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,2x-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
7	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
8	-x+1/2,-2x+y,z,+1	{ m₁₁₀ \| 1/2 0 0 }
(1/2,0,0)' + set click here to show and hide
9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	-x,-2x+y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
11	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
12	x,2x-y,-z,-1	{ 2'₁₁₀ \| 0 }
13	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
14	x,2x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
15	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }
16	-x,-2x+y,z,-1	{ m'₁₁₀ \| 0 }

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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,-2x+y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,2x-y,-z,+1	2₁₁₀
5	-x,-y,-z,+1	-1
6	x,2x-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,-2x+y,z,+1	m₁₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-2x+y,-z,-1	2'₀₁₀
11	-x,-y,z,-1	2'₀₀₁
12	x,2x-y,-z,-1	2'₁₁₀
13	-x,-y,-z,-1	-1'
14	x,2x-y,z,-1	m'₀₁₀
15	x,y,-z,-1	m'₀₀₁
16	-x,-2x+y,z,-1	m'₁₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Nd1	Nd	0.16667	0.66667	0.00000	8	0,m_y,m_z	3.2(1)	3.20
Nd2_1	Nd	0.11565	0.00000	0.25000	8	0,0,m_z	-1.1(1)	1.10
Nd2_2	Nd	0.00000	0.23130	0.25000	4	0,0,m_z	1.8(2)	1.80

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Pb1_1	Pb	0.30107	0.00000	0.25000	8
Pb1_2	Pb	0.00000	0.60214	0.25000	4

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Nd1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.00000	0,m_y,m_z	0.00000	0.00000	3.20000
2	0.33333	0.33333	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.20000
3	0.83333	0.33333	0.00000	0,m_y,m_z	0.00000	0.00000	3.20000
4	0.66667	0.66667	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.20000
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5	0.66667	0.66667	0.00000	0,-m_y,-m_z	0.00000	0.00000	-3.20000
6	0.83333	0.33333	0.50000	0,-m_y,m_z	0.00000	0.00000	3.20000
7	0.33333	0.33333	0.00000	0,-m_y,-m_z	0.00000	0.00000	-3.20000
8	0.16667	0.66667	0.50000	0,-m_y,m_z	0.00000	0.00000	3.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Nd2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11565	0.00000	0.25000	0,0,m_z	0.00000	0.00000	-1.10000
2	0.38435	0.76870	0.25000	0,0,-m_z	0.00000	0.00000	1.10000
3	0.88435	0.00000	0.75000	0,0,m_z	0.00000	0.00000	-1.10000
4	0.61565	0.23130	0.75000	0,0,-m_z	0.00000	0.00000	1.10000
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5	0.61565	0.00000	0.25000	0,0,-m_z	0.00000	0.00000	1.10000
6	0.88435	0.76870	0.25000	0,0,m_z	0.00000	0.00000	-1.10000
7	0.38435	0.00000	0.75000	0,0,-m_z	0.00000	0.00000	1.10000
8	0.11565	0.23130	0.75000	0,0,m_z	0.00000	0.00000	-1.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Nd2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.23130	0.25000	0,0,m_z	0.00000	0.00000	1.80000
2	0.00000	0.76870	0.75000	0,0,m_z	0.00000	0.00000	1.80000
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3	0.50000	0.23130	0.25000	0,0,-m_z	0.00000	0.00000	-1.80000
4	0.50000	0.76870	0.75000	0,0,-m_z	0.00000	0.00000	-1.80000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Pb1_1:

Atom	x	y	z
1	0.30107	0.00000	0.25000
2	0.19893	0.39786	0.25000
3	0.69893	0.00000	0.75000
4	0.80107	0.60214	0.75000
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5	0.80107	0.00000	0.25000
6	0.69893	0.39786	0.25000
7	0.19893	0.00000	0.75000
8	0.30107	0.60214	0.75000

Set of atoms in the unit cell related by symmetry with the atom Pb1_2:

Atom	x	y	z
1	0.00000	0.60214	0.25000
2	0.00000	0.39786	0.75000
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3	0.50000	0.60214	0.25000
4	0.50000	0.39786	0.75000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Nd1	Nd	0.16667	0.66667	0.00000	8	0,m_y,m_z	3.2(1)	3.20
Nd2_1	Nd	0.11565	0.00000	0.25000	8	0,0,m_z	-1.1(1)	1.10
Nd2_2	Nd	0.00000	0.23130	0.25000	4	0,0,m_z	1.8(2)	1.80

label	dim. small irrep	dim. full irrep	action	number of modes
mM2+	1	3	primary	4

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