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,-y,-z+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
3	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
4	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
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5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
7	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
8	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }

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Magnetic atoms:

Label	Atom type	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Ni1_1	Ni	0.00000	0.50000	4	m_x,0,m_z	0.0	-0.6	0.60
Ni1_2	Ni	0.33333	0.50000	4	m_x,0,m_z	0.2	0.35	0.40
Ni1_3	Ni	0.66667	0.50000	4	m_x,0,m_z	-0.2	0.35	0.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cs1_1	Cs	0.66667	0.00000	0.25000	4
Cs1_2	Cs	0.66667	0.33333	0.25000	8
Cl1_1	Cl	0.15346	0.00000	0.25000	4
Cl1_2	Cl	-0.07672	0.07673	0.25000	8
Cl1_3	Cl	0.65346	0.16667	0.25000	8
Cl1_4	Cl	0.42327	0.24340	0.25000	8
Cl1_5	Cl	0.42327	0.08994	0.25000	8

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 Ni1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,0,m_z	0.00000	0.00000	-0.60000
2	0.00000	0.00000	0.00000	m_x,0,-m_z	0.00000	0.00000	0.60000
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3	0.50000	0.50000	0.50000	m_x,0,m_z	0.00000	0.00000	-0.60000
4	0.50000	0.50000	0.00000	m_x,0,-m_z	0.00000	0.00000	0.60000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.50000	m_x,0,m_z	0.20000	0.00000	0.35000
2	0.00000	0.66667	0.00000	m_x,0,-m_z	0.20000	0.00000	-0.35000
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3	0.50000	0.83333	0.50000	m_x,0,m_z	0.20000	0.00000	0.35000
4	0.50000	0.16667	0.00000	m_x,0,-m_z	0.20000	0.00000	-0.35000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.66667	0.50000	m_x,0,m_z	-0.20000	0.00000	0.35000
2	0.00000	0.33333	0.00000	m_x,0,-m_z	-0.20000	0.00000	-0.35000
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3	0.50000	0.16667	0.50000	m_x,0,m_z	-0.20000	0.00000	0.35000
4	0.50000	0.83333	0.00000	m_x,0,-m_z	-0.20000	0.00000	-0.35000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cs1_1:

Atom	x	y	z
1	0.66667	0.00000	0.25000
2	0.33333	0.00000	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.16667	0.50000	0.25000
4	0.83333	0.50000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cs1_2:

Atom	x	y	z
1	0.66667	0.33333	0.25000
2	0.66667	0.66667	0.25000
3	0.33333	0.33333	0.75000
4	0.33333	0.66667	0.75000
(1/2,1/2,0) + set click here to show and hide
5	0.16667	0.83333	0.25000
6	0.16667	0.16667	0.25000
7	0.83333	0.83333	0.75000
8	0.83333	0.16667	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_1:

Atom	x	y	z
1	0.15346	0.00000	0.25000
2	0.84654	0.00000	0.75000
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3	0.65346	0.50000	0.25000
4	0.34654	0.50000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_2:

Atom	x	y	z
1	0.92328	0.07673	0.25000
2	0.92328	0.92327	0.25000
3	0.07672	0.07673	0.75000
4	0.07672	0.92327	0.75000
(1/2,1/2,0) + set click here to show and hide
5	0.42328	0.57673	0.25000
6	0.42328	0.42327	0.25000
7	0.57672	0.57673	0.75000
8	0.57672	0.42327	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_3:

Atom	x	y	z
1	0.65346	0.16667	0.25000
2	0.65346	0.83333	0.25000
3	0.34654	0.16667	0.75000
4	0.34654	0.83333	0.75000
(1/2,1/2,0) + set click here to show and hide
5	0.15346	0.66667	0.25000
6	0.15346	0.33333	0.25000
7	0.84654	0.66667	0.75000
8	0.84654	0.33333	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_4:

Atom	x	y	z
1	0.42327	0.24340	0.25000
2	0.42327	0.75660	0.25000
3	0.57673	0.24340	0.75000
4	0.57673	0.75660	0.75000
(1/2,1/2,0) + set click here to show and hide
5	0.92327	0.74340	0.25000
6	0.92327	0.25660	0.25000
7	0.07673	0.74340	0.75000
8	0.07673	0.25660	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_5:

Atom	x	y	z
1	0.42327	0.08994	0.25000
2	0.42327	0.91006	0.25000
3	0.57673	0.08994	0.75000
4	0.57673	0.91006	0.75000
(1/2,1/2,0) + set click here to show and hide
5	0.92327	0.58994	0.25000
6	0.92327	0.41006	0.25000
7	0.07673	0.58994	0.75000
8	0.07673	0.41006	0.75000

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Label	Atom type	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Ni1_1	Ni	0.00000	0.50000	4	m_x,0,m_z	0.0	-0.6	0.60
Ni1_2	Ni	0.33333	0.50000	4	m_x,0,m_z	0.2	0.35	0.40
Ni1_3	Ni	0.66667	0.50000	4	m_x,0,m_z	-0.2	0.35	0.40

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