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 }
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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	Fe	0.00000	0.50000	0.25000	0.062(8)	4	0,0,0	0.0	0.0	0.0	0.00
Fe2	Fe	0.1979(3)	0.0915(2)	0.24674	1.008(4)	16	m_x,m_y,m_z	0.0	0.0	3.31(2)	3.31

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
K1	K	0.00000	0.00000	0.50000	1.04(4)	2
K2	K	0.404(2)	0.178(2)	0.00000	0.78(2)	8
Se1	Se	0.50000	0.50000	0.1337(5)	1.	4
Se2	Se	0.1147(4)	0.3011(5)	0.1455(1)	1.	16

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
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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	0.19790	0.09150	0.24674	m_x,m_y,m_z	0.00000	0.00000	3.31000
2	0.90850	0.19790	0.24674	-m_y,m_x,m_z	0.00000	0.00000	3.31000
3	0.09150	0.80210	0.24674	m_y,-m_x,m_z	0.00000	0.00000	3.31000
4	0.80210	0.90850	0.24674	-m_x,-m_y,m_z	0.00000	0.00000	3.31000
5	0.80210	0.90850	0.75326	-m_x,-m_y,-m_z	0.00000	0.00000	-3.31000
6	0.09150	0.80210	0.75326	m_y,-m_x,-m_z	0.00000	0.00000	-3.31000
7	0.90850	0.19790	0.75326	-m_y,m_x,-m_z	0.00000	0.00000	-3.31000
8	0.19790	0.09150	0.75326	m_x,m_y,-m_z	0.00000	0.00000	-3.31000
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9	0.69790	0.59150	0.74674	m_x,m_y,m_z	0.00000	0.00000	3.31000
10	0.40850	0.69790	0.74674	-m_y,m_x,m_z	0.00000	0.00000	3.31000
11	0.59150	0.30210	0.74674	m_y,-m_x,m_z	0.00000	0.00000	3.31000
12	0.30210	0.40850	0.74674	-m_x,-m_y,m_z	0.00000	0.00000	3.31000
13	0.30210	0.40850	0.25326	-m_x,-m_y,-m_z	0.00000	0.00000	-3.31000
14	0.59150	0.30210	0.25326	m_y,-m_x,-m_z	0.00000	0.00000	-3.31000
15	0.40850	0.69790	0.25326	-m_y,m_x,-m_z	0.00000	0.00000	-3.31000
16	0.69790	0.59150	0.25326	m_x,m_y,-m_z	0.00000	0.00000	-3.31000

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	0.50000
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2	0.50000	0.50000	0.00000

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

Atom	x	y	z
1	0.40400	0.17800	0.00000
2	0.82200	0.40400	0.00000
3	0.17800	0.59600	0.00000
4	0.59600	0.82200	0.00000
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5	0.90400	0.67800	0.50000
6	0.32200	0.90400	0.50000
7	0.67800	0.09600	0.50000
8	0.09600	0.32200	0.50000

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

Atom	x	y	z
1	0.50000	0.50000	0.13370
2	0.50000	0.50000	0.86630
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3	0.00000	0.00000	0.63370
4	0.00000	0.00000	0.36630

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

Atom	x	y	z
1	0.11470	0.30110	0.14550
2	0.69890	0.11470	0.14550
3	0.30110	0.88530	0.14550
4	0.88530	0.69890	0.14550
5	0.88530	0.69890	0.85450
6	0.30110	0.88530	0.85450
7	0.69890	0.11470	0.85450
8	0.11470	0.30110	0.85450
(1/2,1/2,1/2) + set click here to show and hide
9	0.61470	0.80110	0.64550
10	0.19890	0.61470	0.64550
11	0.80110	0.38530	0.64550
12	0.38530	0.19890	0.64550
13	0.38530	0.19890	0.35450
14	0.80110	0.38530	0.35450
15	0.19890	0.61470	0.35450
16	0.61470	0.80110	0.35450

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.25000	0.062(8)	4	0,0,0	0.0	0.0	0.0	0.00
Fe2	Fe	0.1979(3)	0.0915(2)	0.24674	1.008(4)	16	m_x,m_y,m_z	0.0	0.0	3.31(2)	3.31

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1-	1	1	primary	3

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