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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
(1/3,2/3,2/3) + set click here to show and hide
4	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
5	-y+1/3,x-y+2/3,z+2/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 2/3 }
6	-x+y+1/3,-x+2/3,z+2/3,+1	{ 3^-₀₀₁ \| 1/3 2/3 2/3 }
(2/3,1/3,1/3) + set click here to show and hide
7	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
8	-y+2/3,x-y+1/3,z+1/3,+1	{ 3⁺₀₀₁ \| 2/3 1/3 1/3 }
9	-x+y+2/3,-x+1/3,z+1/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 1/3 }

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Magnetic atoms:

Label	Atom type	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.49490	0.93	3	0,0,m_z	1.1(9)	1.10
Mn1	Mn	0.21750	1.	3	0,0,m_z	1.8(7)	1.80
Mn2	Mn	0.71600	1.	3	0,0,m_z	-1.8(7)	1.80
Mo2	Mo	0.00000	0.93	3	0,0,m_z	-0.3(9)	0.30

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Mo1	Mo	0.00000	0.00000	0.49490	0.07	3
Fe2	Fe	0.00000	0.00000	0.00000	0.07	3
O1	O	0.03760	0.31980	0.09760	1.	9
O2	O	0.04170	0.71640	0.59750	1.	9

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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.49490	0,0,m_z	0.00000	0.00000	1.10000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.16157	0,0,m_z	0.00000	0.00000	1.10000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.82823	0,0,m_z	0.00000	0.00000	1.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.21750	0,0,m_z	0.00000	0.00000	1.80000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.88417	0,0,m_z	0.00000	0.00000	1.80000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.55083	0,0,m_z	0.00000	0.00000	1.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.71600	0,0,m_z	0.00000	0.00000	-1.80000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.38267	0,0,m_z	0.00000	0.00000	-1.80000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.04933	0,0,m_z	0.00000	0.00000	-1.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mo2:

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	-0.30000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	-0.30000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	-0.30000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Mo1:

Atom	x	y	z
1	0.00000	0.00000	0.49490
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.16157
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.82823

Set of atoms in the unit cell related by symmetry with the atom Fe2:

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.66667
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.33333

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

Atom	x	y	z
1	0.03760	0.31980	0.09760
2	0.68020	0.71780	0.09760
3	0.28220	0.96240	0.09760
(1/3,2/3,2/3) + set click here to show and hide
4	0.37093	0.98647	0.76427
5	0.01353	0.38447	0.76427
6	0.61553	0.62907	0.76427
(2/3,1/3,1/3) + set click here to show and hide
7	0.70427	0.65313	0.43093
8	0.34687	0.05113	0.43093
9	0.94887	0.29573	0.43093

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

Atom	x	y	z
1	0.04170	0.71640	0.59750
2	0.28360	0.32530	0.59750
3	0.67470	0.95830	0.59750
(1/3,2/3,2/3) + set click here to show and hide
4	0.37503	0.38307	0.26417
5	0.61693	0.99197	0.26417
6	0.00803	0.62497	0.26417
(2/3,1/3,1/3) + set click here to show and hide
7	0.70837	0.04973	0.93083
8	0.95027	0.65863	0.93083
9	0.34137	0.29163	0.93083

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Label	Atom type	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.49490	0.93	3	0,0,m_z	1.1(9)	1.10
Mn1	Mn	0.21750	1.	3	0,0,m_z	1.8(7)	1.80
Mn2	Mn	0.71600	1.	3	0,0,m_z	-1.8(7)	1.80
Mo2	Mo	0.00000	0.93	3	0,0,m_z	-0.3(9)	0.30

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