MAGNDATA - Collection of Magnetic Structures

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	0.91	2	m_x,m_y,m_z	0.09(8)	-0.44(9)	0.45
Cu2	Cu	0.50000	0.00000	0.50000	0.932	2	m_x,m_y,m_z	0.60(8)	0.97(6)	1.12
Cu3	Cu	0.06380	0.98770	0.27900	0.898	4	m_x,m_y,m_z	-0.23(3)	0.91(5)	0.95
Mn4	Mn	0.57600	0.73240	0.37850	0.877	4	m_x,m_y,m_z	-1.93(2)	-1.91(6)	2.66

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Mn1	Mn	0.00000	0.00000	0.00000	0.09	2
Mn2	Mn	0.50000	0.00000	0.50000	0.068	2
Mn3	Mn	0.06380	0.98770	0.27900	0.102	4
Cu4	Cu	0.57600	0.73240	0.37850	0.123	4
B1	B	0.40570	0.26400	0.36700	1.	4
O1	O	0.00380	0.09530	0.14540	1.	4
O2	O	0.14920	0.87250	0.41180	1.	4
O3	O	0.46610	0.11870	0.36540	1.	4
O4	O	0.60910	0.65970	0.53690	1.	4
O5	O	0.64190	0.83320	0.23370	1.	4

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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.09000	0.00000	-0.44000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.09000	0.00000	-0.44000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.60000	0.00000	0.97000
2	0.50000	0.50000	0.00000	m_x,-m_y,m_z	0.60000	0.00000	0.97000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.06380	0.98770	0.27900	m_x,m_y,m_z	-0.23000	0.91000
2	0.93620	0.01230	0.72100	m_x,m_y,m_z	-0.23000	0.91000
3	0.93620	0.48770	0.22100	m_x,-m_y,m_z	-0.23000	0.91000
4	0.06380	0.51230	0.77900	m_x,-m_y,m_z	-0.23000	0.91000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.57600	0.73240	0.37850	m_x,m_y,m_z	-1.93000	-1.91000
2	0.42400	0.26760	0.62150	m_x,m_y,m_z	-1.93000	-1.91000
3	0.42400	0.23240	0.12150	m_x,-m_y,m_z	-1.93000	-1.91000
4	0.57600	0.76760	0.87850	m_x,-m_y,m_z	-1.93000	-1.91000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Mn1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.50000	0.50000

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

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.50000	0.50000	0.00000

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

Set of atoms in the unit cell related by symmetry with the atom Cu4:

Set of atoms in the unit cell related by symmetry with the atom B1:

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:

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

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

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	0.91	2	m_x,m_y,m_z	0.09(8)	-0.44(9)	0.45
Cu2	Cu	0.50000	0.00000	0.50000	0.932	2	m_x,m_y,m_z	0.60(8)	0.97(6)	1.12
Cu3	Cu	0.06380	0.98770	0.27900	0.898	4	m_x,m_y,m_z	-0.23(3)	0.91(5)	0.95
Mn4	Mn	0.57600	0.73240	0.37850	0.877	4	m_x,m_y,m_z	-1.93(2)	-1.91(6)	2.66

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	12

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