MAGNDATA - Collection of Magnetic Structures

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

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.25000	0.069	4	m_x,m_y,0	0.0	0.00
Fe2_1	Fe2+	0.29530	0.59100	0.24950	1.0	8	m_x,m_y,m_z	2.57(3)	2.57
Fe2_2	Fe2+	0.40900	0.29530	0.24950	1.0	8	m_x,m_y,m_z	-2.57	2.57

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
K1	K	0.00000	0.00000	0.00000	0.6	2
K2_1	K	0.37400	0.81600	0.00000	0.23	4
K2_2	K	0.18400	0.37400	0.00000	0.23	4
Se1_1	Se	0.38670	0.79500	0.64480	1.0	8
Se1_2	Se	0.20500	0.38670	0.64480	1.0	8
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	m_x,m_y,0	0.00000	0.00000	0.00000
2	0.00000	0.50000	0.75000	m_x,m_y,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	m_x,m_y,0	0.00000	0.00000	0.00000
4	0.50000	0.00000	0.25000	m_x,m_y,0	0.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2_1:

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	2.57000
2	0.70470	0.40900	0.75050	m_x,m_y,m_z	0.00000	0.00000	2.57000
3	0.70470	0.40900	0.24950	m_x,m_y,-m_z	0.00000	0.00000	-2.57000
4	0.29530	0.59100	0.75050	m_x,m_y,-m_z	0.00000	0.00000	-2.57000
(1/2,1/2,1/2) + set click here to show and hide
5	0.79530	0.09100	0.74950	m_x,m_y,m_z	0.00000	0.00000	2.57000
6	0.20470	0.90900	0.25050	m_x,m_y,m_z	0.00000	0.00000	2.57000
7	0.20470	0.90900	0.74950	m_x,m_y,-m_z	0.00000	0.00000	-2.57000
8	0.79530	0.09100	0.25050	m_x,m_y,-m_z	0.00000	0.00000	-2.57000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.40900	0.29530	0.24950	m_x,m_y,m_z	0.00000	0.00000	-2.57000
2	0.59100	0.70470	0.75050	m_x,m_y,m_z	0.00000	0.00000	-2.57000
3	0.59100	0.70470	0.24950	m_x,m_y,-m_z	0.00000	0.00000	2.57000
4	0.40900	0.29530	0.75050	m_x,m_y,-m_z	0.00000	0.00000	2.57000
(1/2,1/2,1/2) + set click here to show and hide
5	0.90900	0.79530	0.74950	m_x,m_y,m_z	0.00000	0.00000	-2.57000
6	0.09100	0.20470	0.25050	m_x,m_y,m_z	0.00000	0.00000	-2.57000
7	0.09100	0.20470	0.74950	m_x,m_y,-m_z	0.00000	0.00000	2.57000
8	0.90900	0.79530	0.25050	m_x,m_y,-m_z	0.00000	0.00000	2.57000

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_1:

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

Set of atoms in the unit cell related by symmetry with the atom K2_2:

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

Set of atoms in the unit cell related by symmetry with the atom Se1_1:

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

Set of atoms in the unit cell related by symmetry with the atom Se1_2:

Atom	x	y	z
1	0.20500	0.38670	0.64480
2	0.79500	0.61330	0.35520
3	0.79500	0.61330	0.64480
4	0.20500	0.38670	0.35520
(1/2,1/2,1/2) + set click here to show and hide
5	0.70500	0.88670	0.14480
6	0.29500	0.11330	0.85520
7	0.29500	0.11330	0.14480
8	0.70500	0.88670	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_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.25000	0.069	4	m_x,m_y,0	0.0	0.00
Fe2_1	Fe2+	0.29530	0.59100	0.24950	1.0	8	m_x,m_y,m_z	2.57(3)	2.57
Fe2_2	Fe2+	0.40900	0.29530	0.24950	1.0	8	m_x,m_y,m_z	-2.57	2.57

label	dim. full irrep	dim. small irrep	direction	action
mGM3+GM4+	2	2	general	primary

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