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,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
4	x+1/2,-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.79356(9)	0.02985(17)	0.528(2)	8	m_x,m_y,m_z	0.0	-3.740(4)	0.0	3.74
Fe2	Fe	-0.04074(9)	0.03894(15)	0.510(2)	8	m_x,m_y,m_z	0.0	3.740(4)	0.0	3.74

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.3821(3)	0.25000	0.000(3)	4
Ba2	Ba	0.8688(3)	0.25000	0.024(3)	4
O1	O	0.79853(13)	0.25000	0.520(3)	4
O2	O	0.8770(2)	-0.0392(3)	0.382(2)	8
O3	O	0.04039(17)	-0.0399(3)	0.355(2)	8
O4	O	-0.03521(15)	0.25	0.416(3)	4
O5	O	0.78818(16)	-0.0275(2)	0.862(2)	8

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	0.79356	0.02985	0.52800	m_x,m_y,m_z	0.00000	-3.74000	0.00000
2	0.20644	0.97015	0.02800	-m_x,-m_y,m_z	0.00000	3.74000	0.00000
3	0.70644	0.02985	0.02800	m_x,-m_y,-m_z	0.00000	3.74000	0.00000
4	0.29356	0.97015	0.52800	-m_x,m_y,-m_z	0.00000	-3.74000	0.00000
(1/2,1/2,0)' + set click here to show and hide
5	0.29356	0.52985	0.52800	-m_x,-m_y,-m_z	0.00000	3.74000	0.00000
6	0.70644	0.47015	0.02800	m_x,m_y,-m_z	0.00000	-3.74000	0.00000
7	0.20644	0.52985	0.02800	-m_x,m_y,m_z	0.00000	-3.74000	0.00000
8	0.79356	0.47015	0.52800	m_x,-m_y,m_z	0.00000	3.74000	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	0.95926	0.03894	0.51000	m_x,m_y,m_z	0.00000	3.74000	0.00000
2	0.04074	0.96106	0.01000	-m_x,-m_y,m_z	0.00000	-3.74000	0.00000
3	0.54074	0.03894	0.01000	m_x,-m_y,-m_z	0.00000	-3.74000	0.00000
4	0.45926	0.96106	0.51000	-m_x,m_y,-m_z	0.00000	3.74000	0.00000
(1/2,1/2,0)' + set click here to show and hide
5	0.45926	0.53894	0.51000	-m_x,-m_y,-m_z	0.00000	-3.74000	0.00000
6	0.54074	0.46106	0.01000	m_x,m_y,-m_z	0.00000	3.74000	0.00000
7	0.04074	0.53894	0.01000	-m_x,m_y,m_z	0.00000	3.74000	0.00000
8	0.95926	0.46106	0.51000	m_x,-m_y,m_z	0.00000	-3.74000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.38210	0.25000	0.00000
2	0.61790	0.75000	0.50000
(1/2,1/2,0)' + set click here to show and hide
3	0.88210	0.75000	0.00000
4	0.11790	0.25000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Ba2:

Atom	x	y	z
1	0.86880	0.25000	0.02400
2	0.13120	0.75000	0.52400
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3	0.36880	0.75000	0.02400
4	0.63120	0.25000	0.52400

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

Atom	x	y	z
1	0.79853	0.25000	0.52000
2	0.20147	0.75000	0.02000
(1/2,1/2,0)' + set click here to show and hide
3	0.29853	0.75000	0.52000
4	0.70147	0.25000	0.02000

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

Atom	x	y	z
1	0.87700	0.96080	0.38200
2	0.12300	0.03920	0.88200
3	0.62300	0.96080	0.88200
4	0.37700	0.03920	0.38200
(1/2,1/2,0)' + set click here to show and hide
5	0.37700	0.46080	0.38200
6	0.62300	0.53920	0.88200
7	0.12300	0.46080	0.88200
8	0.87700	0.53920	0.38200

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

Atom	x	y	z
1	0.04039	0.96010	0.35500
2	0.95961	0.03990	0.85500
3	0.45961	0.96010	0.85500
4	0.54039	0.03990	0.35500
(1/2,1/2,0)' + set click here to show and hide
5	0.54039	0.46010	0.35500
6	0.45961	0.53990	0.85500
7	0.95961	0.46010	0.85500
8	0.04039	0.53990	0.35500

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.96479	0.25000	0.41600
2	0.03521	0.75000	0.91600
(1/2,1/2,0)' + set click here to show and hide
3	0.46479	0.75000	0.41600
4	0.53521	0.25000	0.91600

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.78818	0.97250	0.86200
2	0.21182	0.02750	0.36200
3	0.71182	0.97250	0.36200
4	0.28818	0.02750	0.86200
(1/2,1/2,0)' + set click here to show and hide
5	0.28818	0.47250	0.86200
6	0.71182	0.52750	0.36200
7	0.21182	0.47250	0.36200
8	0.78818	0.52750	0.86200

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.79356(9)	0.02985(17)	0.528(2)	8	m_x,m_y,m_z	0.0	-3.740(4)	0.0	3.74
Fe2	Fe	-0.04074(9)	0.03894(15)	0.510(2)	8	m_x,m_y,m_z	0.0	3.740(4)	0.0	3.74

label	dim. small irrep	dim. full irrep	action	number of modes
mY4	1	1	primary	1

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