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

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe2+	0.00000	0.50000	0.25000	0.069	4	0,0,0	0.0	0.0	0.0	0.00
Fe2	Fe2+	0.29530	0.59100	0.24950	1.0	16	m_x,m_y,m_z	0.0	0.0	2.55(3)	2.55

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
K1	K	0.00000	0.00000	0.00000	0.6	2
K2	K	0.37400	0.81600	0.00000	0.23	8
Se1	Se	0.38670	0.79500	0.64480	1.0	16
Se2	Se	0.00000	0.00000	0.64200	1.0	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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	0,0,0	0.00000	0.00000	0.00000
2	0.50000	0.00000	0.25000	0,0,0	0.00000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.75000	0,0,0	0.00000	0.00000	0.00000
4	0.00000	0.50000	0.75000	0,0,0	0.00000	0.00000	0.00000

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.29530	0.59100	0.24950	m_x,m_y,m_z	0.00000	0.00000	2.55000
2	0.40900	0.29530	0.24950	-m_y,m_x,m_z	0.00000	0.00000	2.55000
3	0.59100	0.70470	0.24950	m_y,-m_x,m_z	0.00000	0.00000	2.55000
4	0.70470	0.40900	0.24950	-m_x,-m_y,m_z	0.00000	0.00000	2.55000
5	0.70470	0.40900	0.75050	-m_x,-m_y,-m_z	0.00000	0.00000	-2.55000
6	0.59100	0.70470	0.75050	m_y,-m_x,-m_z	0.00000	0.00000	-2.55000
7	0.40900	0.29530	0.75050	-m_y,m_x,-m_z	0.00000	0.00000	-2.55000
8	0.29530	0.59100	0.75050	m_x,m_y,-m_z	0.00000	0.00000	-2.55000
(1/2,1/2,1/2) + set click here to show and hide
9	0.79530	0.09100	0.74950	m_x,m_y,m_z	0.00000	0.00000	2.55000
10	0.90900	0.79530	0.74950	-m_y,m_x,m_z	0.00000	0.00000	2.55000
11	0.09100	0.20470	0.74950	m_y,-m_x,m_z	0.00000	0.00000	2.55000
12	0.20470	0.90900	0.74950	-m_x,-m_y,m_z	0.00000	0.00000	2.55000
13	0.20470	0.90900	0.25050	-m_x,-m_y,-m_z	0.00000	0.00000	-2.55000
14	0.09100	0.20470	0.25050	m_y,-m_x,-m_z	0.00000	0.00000	-2.55000
15	0.90900	0.79530	0.25050	-m_y,m_x,-m_z	0.00000	0.00000	-2.55000
16	0.79530	0.09100	0.25050	m_x,m_y,-m_z	0.00000	0.00000	-2.55000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom K1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom K2:

Atom	x	y	z
1	0.37400	0.81600	0.00000
2	0.18400	0.37400	0.00000
3	0.81600	0.62600	0.00000
4	0.62600	0.18400	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.87400	0.31600	0.50000
6	0.68400	0.87400	0.50000
7	0.31600	0.12600	0.50000
8	0.12600	0.68400	0.50000

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.38670	0.79500	0.64480
2	0.20500	0.38670	0.64480
3	0.79500	0.61330	0.64480
4	0.61330	0.20500	0.64480
5	0.61330	0.20500	0.35520
6	0.79500	0.61330	0.35520
7	0.20500	0.38670	0.35520
8	0.38670	0.79500	0.35520
(1/2,1/2,1/2) + set click here to show and hide
9	0.88670	0.29500	0.14480
10	0.70500	0.88670	0.14480
11	0.29500	0.11330	0.14480
12	0.11330	0.70500	0.14480
13	0.11330	0.70500	0.85520
14	0.29500	0.11330	0.85520
15	0.70500	0.88670	0.85520
16	0.88670	0.29500	0.85520

Set of atoms in the unit cell related by symmetry with the atom Se2:

Atom	x	y	z
1	0.00000	0.00000	0.64200
2	0.00000	0.00000	0.35800
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.14200
4	0.50000	0.50000	0.85800

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe2+	0.00000	0.50000	0.25000	0.069	4	0,0,0	0.0	0.0	0.0	0.00
Fe2	Fe2+	0.29530	0.59100	0.24950	1.0	16	m_x,m_y,m_z	0.0	0.0	2.55(3)	2.55

label	dim. small irrep	dim. full irrep	action
mGM1-	1	1	primary

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