MAGNDATA - Collection of Magnetic Structures

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Mn1	Mn	0.25000	0.25000	0.25000	0.892	2	0,0,m_z	3.0(1)	3.00
Ni1	Ni	0.25000	0.25000	0.25000	0.108	2	0,0,m_z	3.	3.00
Mn2	Mn	0.25000	0.25000	0.75000	0.788	2	0,0,m_z	1.2(2)	1.20
Ni2	Ni	0.25000	0.25000	0.75000	0.212	2	0,0,m_z	1.2	1.20
Mn3	Mn	0.00000	0.00000	0.00000	0.366	4	m_x,m_y,m_z	1.2(1)	1.20
Ni3	Ni	0.00000	0.00000	0.00000	0.634	4	m_x,m_y,m_z	1.2	1.20
Re1	Re	0.00000	0.00000	0.50000	1.	4	m_x,m_y,m_z	0.2(1)	0.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ca1	Ca	0.75000	0.25000	0.22100	1.	4
O1	O	0.94500	0.55600	0.23900	1.	8
O2	O	0.76300	0.95100	0.57100	1.	8
O3	O	0.73700	0.06100	0.97020	1.	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	3.00000
2	0.75000	0.75000	0.75000	0,0,m_z	0.00000	0.00000	3.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	3.00000
2	0.75000	0.75000	0.75000	0,0,m_z	0.00000	0.00000	3.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75000	0,0,m_z	0.00000	0.00000	1.20000
2	0.75000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	1.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75000	0,0,m_z	0.00000	0.00000	1.20000
2	0.75000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	1.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn3:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.20000
2	0.00000	0.50000	0.50000	-m_y,m_x,m_z	1.20000
3	0.50000	0.00000	0.50000	m_y,-m_x,m_z	1.20000
4	0.50000	0.50000	0.00000	-m_x,-m_y,m_z	1.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni3:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.20000
2	0.00000	0.50000	0.50000	-m_y,m_x,m_z	1.20000
3	0.50000	0.00000	0.50000	m_y,-m_x,m_z	1.20000
4	0.50000	0.50000	0.00000	-m_x,-m_y,m_z	1.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Re1:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.20000
2	0.00000	0.50000	0.00000	-m_y,m_x,m_z	0.20000
3	0.50000	0.00000	0.00000	m_y,-m_x,m_z	0.20000
4	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	0.20000

Non-magnetic atoms:

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

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

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

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

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Mn1	Mn	0.25000	0.25000	0.25000	0.892	2	0,0,m_z	3.0(1)	3.00
Ni1	Ni	0.25000	0.25000	0.25000	0.108	2	0,0,m_z	3.	3.00
Mn2	Mn	0.25000	0.25000	0.75000	0.788	2	0,0,m_z	1.2(2)	1.20
Ni2	Ni	0.25000	0.25000	0.75000	0.212	2	0,0,m_z	1.2	1.20
Mn3	Mn	0.00000	0.00000	0.00000	0.366	4	m_x,m_y,m_z	1.2(1)	1.20
Ni3	Ni	0.00000	0.00000	0.00000	0.634	4	m_x,m_y,m_z	1.2	1.20
Re1	Re	0.00000	0.00000	0.50000	1.	4	m_x,m_y,m_z	0.2(1)	0.20

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	8

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