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	{ 2₁₀₀ \| 1/2 0 0 }
3	-x+1/4,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/4 1/2 1/2 }
4	-x+3/4,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 3/4 1/2 1/2 }
5	-x+1/4,-y+1/2,-z,+1	{ -1 \| 1/4 1/2 0 }
6	-x+3/4,y+1/2,z,+1	{ m₁₀₀ \| 3/4 1/2 0 }
7	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
(1/2,0,0)' + set click here to show and hide
9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
11	-x+3/4,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 3/4 1/2 1/2 }
12	-x+1/4,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/4 1/2 1/2 }
13	-x+3/4,-y+1/2,-z,-1	{ -1' \| 3/4 1/2 0 }
14	-x+1/4,y+1/2,z,-1	{ m'₁₀₀ \| 1/4 1/2 0 }
15	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
16	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

[Hide]

Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

[Hide]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.26538(5)	0.11094(4)	16	m_x,m_y,m_z	0.0	0.0	-4.124(4)	4.12
Fe2	Fe	0.00000	0.00000	0.00000	8	0,m_y,m_z	0.0	0.0	-3.792(5)	3.79

Non-magnetic atoms:

Label	Atom type	y	z	Multiplicity
Ca1	Ca	0.51854	0.25000	8
O1	O	0.19211	0.25000	8
O2	O	0.64881	0.44729	16
O3	O	0.90108	0.13556	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	0.26538	0.11094	m_x,m_y,m_z	0.00000	0.00000	-4.12400
2	0.50000	0.73462	0.88906	m_x,-m_y,-m_z	0.00000	0.00000	4.12400
3	0.25000	0.76538	0.38906	-m_x,m_y,-m_z	0.00000	0.00000	4.12400
4	0.75000	0.23462	0.61094	-m_x,-m_y,m_z	0.00000	0.00000	-4.12400
5	0.25000	0.23462	0.88906	m_x,m_y,m_z	0.00000	0.00000	-4.12400
6	0.75000	0.76538	0.11094	m_x,-m_y,-m_z	0.00000	0.00000	4.12400
7	0.00000	0.73462	0.61094	-m_x,m_y,-m_z	0.00000	0.00000	4.12400
8	0.50000	0.26538	0.38906	-m_x,-m_y,m_z	0.00000	0.00000	-4.12400
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.26538	0.11094	-m_x,-m_y,-m_z	0.00000	0.00000	4.12400
10	0.00000	0.73462	0.88906	-m_x,m_y,m_z	0.00000	0.00000	-4.12400
11	0.75000	0.76538	0.38906	m_x,-m_y,m_z	0.00000	0.00000	-4.12400
12	0.25000	0.23462	0.61094	m_x,m_y,-m_z	0.00000	0.00000	4.12400
13	0.75000	0.23462	0.88906	-m_x,-m_y,-m_z	0.00000	0.00000	4.12400
14	0.25000	0.76538	0.11094	-m_x,m_y,m_z	0.00000	0.00000	-4.12400
15	0.50000	0.73462	0.61094	m_x,-m_y,m_z	0.00000	0.00000	-4.12400
16	0.00000	0.26538	0.38906	m_x,m_y,-m_z	0.00000	0.00000	4.12400

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	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	0.00000	-3.79200
2	0.25000	0.50000	0.50000	0,m_y,-m_z	0.00000	0.00000	3.79200
3	0.25000	0.50000	0.00000	0,m_y,m_z	0.00000	0.00000	-3.79200
4	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	3.79200
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.00000	0.00000	0,-m_y,-m_z	0.00000	0.00000	3.79200
6	0.75000	0.50000	0.50000	0,-m_y,m_z	0.00000	0.00000	-3.79200
7	0.75000	0.50000	0.00000	0,-m_y,-m_z	0.00000	0.00000	3.79200
8	0.50000	0.00000	0.50000	0,-m_y,m_z	0.00000	0.00000	-3.79200

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

Atom	x	y	z
1	0.00000	0.51854	0.25000
2	0.50000	0.48146	0.75000
3	0.25000	0.01854	0.25000
4	0.75000	0.98146	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.51854	0.25000
6	0.00000	0.48146	0.75000
7	0.75000	0.01854	0.25000
8	0.25000	0.98146	0.75000

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

Atom	x	y	z
1	0.00000	0.19211	0.25000
2	0.50000	0.80789	0.75000
3	0.25000	0.69211	0.25000
4	0.75000	0.30789	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.19211	0.25000
6	0.00000	0.80789	0.75000
7	0.75000	0.69211	0.25000
8	0.25000	0.30789	0.75000

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

Atom	x	y	z
1	0.00000	0.64881	0.44729
2	0.50000	0.35119	0.55271
3	0.25000	0.14881	0.05271
4	0.75000	0.85119	0.94729
5	0.25000	0.85119	0.55271
6	0.75000	0.14881	0.44729
7	0.00000	0.35119	0.94729
8	0.50000	0.64881	0.05271
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.64881	0.44729
10	0.00000	0.35119	0.55271
11	0.75000	0.14881	0.05271
12	0.25000	0.85119	0.94729
13	0.75000	0.85119	0.55271
14	0.25000	0.14881	0.44729
15	0.50000	0.35119	0.94729
16	0.00000	0.64881	0.05271

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.00000	0.90108	0.13556
2	0.50000	0.09892	0.86444
3	0.25000	0.40108	0.36444
4	0.75000	0.59892	0.63556
5	0.25000	0.59892	0.86444
6	0.75000	0.40108	0.13556
7	0.00000	0.09892	0.63556
8	0.50000	0.90108	0.36444
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.90108	0.13556
10	0.00000	0.09892	0.86444
11	0.75000	0.40108	0.36444
12	0.25000	0.59892	0.63556
13	0.75000	0.59892	0.86444
14	0.25000	0.40108	0.13556
15	0.50000	0.09892	0.63556
16	0.00000	0.90108	0.36444

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.26538(5)	0.11094(4)	16	m_x,m_y,m_z	0.0	0.0	-4.124(4)	4.12
Fe2	Fe	0.00000	0.00000	0.00000	8	0,m_y,m_z	0.0	0.0	-3.792(5)	3.79

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mSM3	2	1	special	primary	5

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