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	{ 2₀₀₁ \| 0 0 1/2 }
3	-x+1/2,-2x+y,z+1/2,+1	{ m₁₁₀ \| 1/2 0 1/2 }
4	x+1/2,2x-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x,-2x+y,z+1/2,-1	{ m'₁₁₀ \| 0 0 1/2 }
8	x,2x-y,z,-1	{ m'₀₁₀ \| 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,-y,z,+1	2₀₀₁
3	-x,-2x+y,z,+1	m₁₁₀
4	x,2x-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-2x+y,z,-1	m'₁₁₀
8	x,2x-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\|
Ni1	Ni	0.16667	0.66667	0.97440	4	2m_y,m_y,m_z	-2.40(4)	-1.20(1)	-0.95(4)	2.29
Ni2	Ni	0.16667	0.66667	0.53620	4	2m_y,m_y,m_z	1.24(5)	0.62(1)	-0.16(4)	1.09

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Mo1_1	Mo	0.07340	0.85320	0.27400	8
Mo1_2	Mo	0.85320	0.85320	0.27400	4
O1	O	0.00000	0.00000	0.41640	4
O2	O	0.16667	0.66667	0.17130	4
O3_1	O	0.24275	0.51450	0.39090	8
O3_2	O	0.51450	0.51450	0.39090	4
O4_1	O	0.08390	0.83220	0.65760	8
O4_2	O	0.83220	0.83220	0.65760	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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.97440	2m_y,m_y,m_z	-2.40000	-1.20000	-0.95000
2	0.83333	0.33333	0.47440	-2m_y,-m_y,m_z	2.40000	1.20000	-0.95000
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.97440	-2m_y,-m_y,-m_z	2.40000	1.20000	0.95000
4	0.33333	0.33333	0.47440	2m_y,m_y,-m_z	-2.40000	-1.20000	0.95000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.53620	2m_y,m_y,m_z	1.24000	0.62000	-0.16000
2	0.83333	0.33333	0.03620	-2m_y,-m_y,m_z	-1.24000	-0.62000	-0.16000
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.53620	-2m_y,-m_y,-m_z	-1.24000	-0.62000	0.16000
4	0.33333	0.33333	0.03620	2m_y,m_y,-m_z	1.24000	0.62000	0.16000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Mo1_1:

Atom	x	y	z
1	0.07340	0.85320	0.27400
2	0.92660	0.14680	0.77400
3	0.42660	0.70640	0.77400
4	0.57340	0.29360	0.27400
(1/2,0,0)' + set click here to show and hide
5	0.57340	0.85320	0.27400
6	0.42660	0.14680	0.77400
7	0.92660	0.70640	0.77400
8	0.07340	0.29360	0.27400

Set of atoms in the unit cell related by symmetry with the atom Mo1_2:

Atom	x	y	z
1	0.85320	0.85320	0.27400
2	0.14680	0.14680	0.77400
(1/2,0,0)' + set click here to show and hide
3	0.35320	0.85320	0.27400
4	0.64680	0.14680	0.77400

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00000	0.00000	0.41640
2	0.00000	0.00000	0.91640
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.41640
4	0.50000	0.00000	0.91640

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.16667	0.66667	0.17130
2	0.83333	0.33333	0.67130
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.17130
4	0.33333	0.33333	0.67130

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.24275	0.51450	0.39090
2	0.75725	0.48550	0.89090
3	0.25725	0.02900	0.89090
4	0.74275	0.97100	0.39090
(1/2,0,0)' + set click here to show and hide
5	0.74275	0.51450	0.39090
6	0.25725	0.48550	0.89090
7	0.75725	0.02900	0.89090
8	0.24275	0.97100	0.39090

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.51450	0.51450	0.39090
2	0.48550	0.48550	0.89090
(1/2,0,0)' + set click here to show and hide
3	0.01450	0.51450	0.39090
4	0.98550	0.48550	0.89090

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.08390	0.83220	0.65760
2	0.91610	0.16780	0.15760
3	0.41610	0.66440	0.15760
4	0.58390	0.33560	0.65760
(1/2,0,0)' + set click here to show and hide
5	0.58390	0.83220	0.65760
6	0.41610	0.16780	0.15760
7	0.91610	0.66440	0.15760
8	0.08390	0.33560	0.65760

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.83220	0.83220	0.65760
2	0.16780	0.16780	0.15760
(1/2,0,0)' + set click here to show and hide
3	0.33220	0.83220	0.65760
4	0.66780	0.16780	0.15760

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.16667	0.66667	0.97440	4	2m_y,m_y,m_z	-2.40(4)	-1.20(1)	-0.95(4)	2.29
Ni2	Ni	0.16667	0.66667	0.53620	4	2m_y,m_y,m_z	1.24(5)	0.62(1)	-0.16(4)	1.09

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