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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.2650(2)	0.11038(13)	1.	16	m_x,m_y,m_z	0.0	0.0	4.03(3)	4.03
Fe2	Fe	0.00000	0.00000	0.00000	1.	8	0,m_y,m_z	0.0	0.0	4.03(3)	4.03

Non-magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity
Ca1	Ca	0.5201(5)	0.25000	0.952(8)	8
Fe3	Fe	0.5201(5)	0.25000	0.040(8)	8
O1	O	0.19242(4)	0.25000	1.	8
O2	O	0.6505(3)	0.44840(2)	1.	16
O3	O	0.9034(4)	0.13570(19)	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	0.26500	0.11038	m_x,m_y,m_z	0.00000	0.00000	4.03000
2	0.50000	0.73500	0.88962	m_x,-m_y,-m_z	0.00000	0.00000	-4.03000
3	0.25000	0.76500	0.38962	-m_x,m_y,-m_z	0.00000	0.00000	-4.03000
4	0.75000	0.23500	0.61038	-m_x,-m_y,m_z	0.00000	0.00000	4.03000
5	0.25000	0.23500	0.88962	m_x,m_y,m_z	0.00000	0.00000	4.03000
6	0.75000	0.76500	0.11038	m_x,-m_y,-m_z	0.00000	0.00000	-4.03000
7	0.00000	0.73500	0.61038	-m_x,m_y,-m_z	0.00000	0.00000	-4.03000
8	0.50000	0.26500	0.38962	-m_x,-m_y,m_z	0.00000	0.00000	4.03000
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.26500	0.11038	-m_x,-m_y,-m_z	0.00000	0.00000	-4.03000
10	0.00000	0.73500	0.88962	-m_x,m_y,m_z	0.00000	0.00000	4.03000
11	0.75000	0.76500	0.38962	m_x,-m_y,m_z	0.00000	0.00000	4.03000
12	0.25000	0.23500	0.61038	m_x,m_y,-m_z	0.00000	0.00000	-4.03000
13	0.75000	0.23500	0.88962	-m_x,-m_y,-m_z	0.00000	0.00000	-4.03000
14	0.25000	0.76500	0.11038	-m_x,m_y,m_z	0.00000	0.00000	4.03000
15	0.50000	0.73500	0.61038	m_x,-m_y,m_z	0.00000	0.00000	4.03000
16	0.00000	0.26500	0.38962	m_x,m_y,-m_z	0.00000	0.00000	-4.03000

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	4.03000
2	0.25000	0.50000	0.50000	0,m_y,-m_z	0.00000	0.00000	-4.03000
3	0.25000	0.50000	0.00000	0,m_y,m_z	0.00000	0.00000	4.03000
4	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	-4.03000
(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	-4.03000
6	0.75000	0.50000	0.50000	0,-m_y,m_z	0.00000	0.00000	4.03000
7	0.75000	0.50000	0.00000	0,-m_y,-m_z	0.00000	0.00000	-4.03000
8	0.50000	0.00000	0.50000	0,-m_y,m_z	0.00000	0.00000	4.03000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.52010	0.25000
2	0.50000	0.47990	0.75000
3	0.25000	0.02010	0.25000
4	0.75000	0.97990	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.52010	0.25000
6	0.00000	0.47990	0.75000
7	0.75000	0.02010	0.25000
8	0.25000	0.97990	0.75000

Set of atoms in the unit cell related by symmetry with the atom Fe3:

Atom	x	y	z
1	0.00000	0.52010	0.25000
2	0.50000	0.47990	0.75000
3	0.25000	0.02010	0.25000
4	0.75000	0.97990	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.52010	0.25000
6	0.00000	0.47990	0.75000
7	0.75000	0.02010	0.25000
8	0.25000	0.97990	0.75000

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

Atom	x	y	z
1	0.00000	0.19242	0.25000
2	0.50000	0.80758	0.75000
3	0.25000	0.69242	0.25000
4	0.75000	0.30758	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.19242	0.25000
6	0.00000	0.80758	0.75000
7	0.75000	0.69242	0.25000
8	0.25000	0.30758	0.75000

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

Atom	x	y	z
1	0.00000	0.65050	0.44840
2	0.50000	0.34950	0.55160
3	0.25000	0.15050	0.05160
4	0.75000	0.84950	0.94840
5	0.25000	0.84950	0.55160
6	0.75000	0.15050	0.44840
7	0.00000	0.34950	0.94840
8	0.50000	0.65050	0.05160
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.65050	0.44840
10	0.00000	0.34950	0.55160
11	0.75000	0.15050	0.05160
12	0.25000	0.84950	0.94840
13	0.75000	0.84950	0.55160
14	0.25000	0.15050	0.44840
15	0.50000	0.34950	0.94840
16	0.00000	0.65050	0.05160

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

Atom	x	y	z
1	0.00000	0.90340	0.13570
2	0.50000	0.09660	0.86430
3	0.25000	0.40340	0.36430
4	0.75000	0.59660	0.63570
5	0.25000	0.59660	0.86430
6	0.75000	0.40340	0.13570
7	0.00000	0.09660	0.63570
8	0.50000	0.90340	0.36430
(1/2,0,0)' + set click here to show and hide
9	0.50000	0.90340	0.13570
10	0.00000	0.09660	0.86430
11	0.75000	0.40340	0.36430
12	0.25000	0.59660	0.63570
13	0.75000	0.59660	0.86430
14	0.25000	0.40340	0.13570
15	0.50000	0.09660	0.63570
16	0.00000	0.90340	0.36430

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.2650(2)	0.11038(13)	16	m_x,m_y,m_z	0.0	0.0	4.03(3)	4.03
Fe2	Fe	0.00000	0.00000	0.00000	8	0,m_y,m_z	0.0	0.0	4.03(3)	4.03

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