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

[Hide]

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ir2_1	Ir	0.25000	0.00000	0.50000	0.95	4	m_x,m_y,m_z	0.4	0.0	-1.27	1.33
Ir2_2	Ir	0.00000	0.25000	0.00000	0.95	4	m_x,m_y,m_z	-0.4	0.0	1.27	1.33

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1_1	Sr	0.49660	0.01835	0.24920	1.	8
Sr1_2	Sr	0.75340	0.26835	0.25080	1.	8
Ca1_1	Ca	0.25000	0.00000	0.00000	0.95	4
Ca1_2	Ca	0.00000	0.25000	0.50000	0.95	4
Ir1_1	Ir	0.25000	0.00000	0.00000	0.05	4
Ir1_2	Ir	0.00000	0.25000	0.50000	0.05	4
Ca2_1	Ca	0.25000	0.00000	0.50000	0.05	4
Ca2_2	Ca	0.00000	0.25000	0.00000	0.05	4
O1_1	O	0.03560	0.23950	0.22990	1.	8
O1_2	O	0.21440	0.48950	0.27010	1.	8
O2_1	O	0.36550	0.15365	0.03800	1.	8
O2_2	O	0.88450	0.40365	0.46200	1.	8
O3_1	O	0.09540	0.11455	0.95890	1.	8
O3_2	O	0.15460	0.36455	0.54110	1.	8

[Show all atoms in unit cell and their moment relations]

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 Ir2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,m_y,m_z	0.40000	0.00000	-1.27000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.50000	m_x,m_y,m_z	0.40000	0.00000	-1.27000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.50000	-m_x,-m_y,-m_z	-0.40000	0.00000	1.27000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.50000	-m_x,-m_y,-m_z	-0.40000	0.00000	1.27000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ir2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.00000	m_x,m_y,m_z	-0.40000	0.00000	1.27000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.00000	m_x,m_y,m_z	-0.40000	0.00000	1.27000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.00000	-m_x,-m_y,-m_z	0.40000	0.00000	-1.27000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.00000	-m_x,-m_y,-m_z	0.40000	0.00000	-1.27000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Sr1_1:

Atom	x	y	z
1	0.49660	0.01835	0.24920
2	0.00340	0.98165	0.75080
(1/2,1/2,0) + set click here to show and hide
3	0.99660	0.51835	0.24920
4	0.50340	0.48165	0.75080
(0,1/2,0)' + set click here to show and hide
5	0.49660	0.51835	0.24920
6	0.00340	0.48165	0.75080
(1/2,0,0)' + set click here to show and hide
7	0.99660	0.01835	0.24920
8	0.50340	0.98165	0.75080

Set of atoms in the unit cell related by symmetry with the atom Sr1_2:

Atom	x	y	z
1	0.75340	0.26835	0.25080
2	0.74660	0.73165	0.74920
(1/2,1/2,0) + set click here to show and hide
3	0.25340	0.76835	0.25080
4	0.24660	0.23165	0.74920
(0,1/2,0)' + set click here to show and hide
5	0.75340	0.76835	0.25080
6	0.74660	0.23165	0.74920
(1/2,0,0)' + set click here to show and hide
7	0.25340	0.26835	0.25080
8	0.24660	0.73165	0.74920

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.25000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.00000	0.25000	0.50000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.50000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.50000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Ir1_1:

Atom	x	y	z
1	0.25000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the atom Ir1_2:

Atom	x	y	z
1	0.00000	0.25000	0.50000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.50000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.50000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Ca2_1:

Atom	x	y	z
1	0.25000	0.00000	0.50000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.50000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.50000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Ca2_2:

Atom	x	y	z
1	0.00000	0.25000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.00000

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.03560	0.23950	0.22990
2	0.46440	0.76050	0.77010
(1/2,1/2,0) + set click here to show and hide
3	0.53560	0.73950	0.22990
4	0.96440	0.26050	0.77010
(0,1/2,0)' + set click here to show and hide
5	0.03560	0.73950	0.22990
6	0.46440	0.26050	0.77010
(1/2,0,0)' + set click here to show and hide
7	0.53560	0.23950	0.22990
8	0.96440	0.76050	0.77010

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.21440	0.48950	0.27010
2	0.28560	0.51050	0.72990
(1/2,1/2,0) + set click here to show and hide
3	0.71440	0.98950	0.27010
4	0.78560	0.01050	0.72990
(0,1/2,0)' + set click here to show and hide
5	0.21440	0.98950	0.27010
6	0.28560	0.01050	0.72990
(1/2,0,0)' + set click here to show and hide
7	0.71440	0.48950	0.27010
8	0.78560	0.51050	0.72990

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.36550	0.15365	0.03800
2	0.13450	0.84635	0.96200
(1/2,1/2,0) + set click here to show and hide
3	0.86550	0.65365	0.03800
4	0.63450	0.34635	0.96200
(0,1/2,0)' + set click here to show and hide
5	0.36550	0.65365	0.03800
6	0.13450	0.34635	0.96200
(1/2,0,0)' + set click here to show and hide
7	0.86550	0.15365	0.03800
8	0.63450	0.84635	0.96200

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.88450	0.40365	0.46200
2	0.61550	0.59635	0.53800
(1/2,1/2,0) + set click here to show and hide
3	0.38450	0.90365	0.46200
4	0.11550	0.09635	0.53800
(0,1/2,0)' + set click here to show and hide
5	0.88450	0.90365	0.46200
6	0.61550	0.09635	0.53800
(1/2,0,0)' + set click here to show and hide
7	0.38450	0.40365	0.46200
8	0.11550	0.59635	0.53800

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

Atom	x	y	z
1	0.09540	0.11455	0.95890
2	0.40460	0.88545	0.04110
(1/2,1/2,0) + set click here to show and hide
3	0.59540	0.61455	0.95890
4	0.90460	0.38545	0.04110
(0,1/2,0)' + set click here to show and hide
5	0.09540	0.61455	0.95890
6	0.40460	0.38545	0.04110
(1/2,0,0)' + set click here to show and hide
7	0.59540	0.11455	0.95890
8	0.90460	0.88545	0.04110

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

Atom	x	y	z
1	0.15460	0.36455	0.54110
2	0.34540	0.63545	0.45890
(1/2,1/2,0) + set click here to show and hide
3	0.65460	0.86455	0.54110
4	0.84540	0.13545	0.45890
(0,1/2,0)' + set click here to show and hide
5	0.15460	0.86455	0.54110
6	0.34540	0.13545	0.45890
(1/2,0,0)' + set click here to show and hide
7	0.65460	0.36455	0.54110
8	0.84540	0.63545	0.45890

[Hide]

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ir2_1	Ir	0.25000	0.00000	0.50000	0.95	4	m_x,m_y,m_z	0.4	0.0	-1.27	1.33
Ir2_2	Ir	0.00000	0.25000	0.00000	0.95	4	m_x,m_y,m_z	-0.4	0.0	1.27	1.33

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mD1-D2-	2	2	general	primary	6

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

Sr₂CaIrO₆ (#1.137)

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

Sr2CaIrO6 (#1.137)

Sr₂CaIrO₆ (#1.137)