MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
7	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
8	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
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	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	1.	4	m_x,m_y,m_z	1.01(9)	2.80(4)	2.98
Mn1_2	Mn	0.50000	0.00000	1.	4	m_x,m_y,m_z	1.01(9)	2.80(4)	2.98
Mn1_3	Mn	0.25000	0.25000	1.	8	m_x,m_y,m_z	0.0	2.57(2)	2.57

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.00970	0.25000	0.24820	0.5	4
La1_2	La	0.24030	0.75000	0.49820	0.5	4
La1_3	La	0.25970	0.25000	0.00180	0.5	4
La1_4	La	0.50970	0.25000	0.24820	0.5	4
Ca1_1	Ca	0.00970	0.25000	0.24820	0.5	4
Ca1_2	Ca	0.24030	0.75000	0.49820	0.5	4
Ca1_3	Ca	0.25970	0.25000	0.00180	0.5	4
Ca1_4	Ca	0.50970	0.25000	0.24820	0.5	4
O1_1	O	0.24525	0.25000	0.28225	1.	4
O1_2	O	0.00475	0.75000	0.53225	1.	4
O1_3	O	0.49525	0.25000	0.96775	1.	4
O1_4	O	0.74525	0.25000	0.28225	1.	4
O2_1	O	0.13600	0.03370	0.11355	1.	8
O2_2	O	0.11400	0.96630	0.36355	1.	8
O2_3	O	0.38600	0.46630	0.13645	1.	8
O2_4	O	0.63600	0.03370	0.11355	1.	8

[Show all atoms in unit cell and their moment relations]

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_1:

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	1.01000	0.00000	2.80000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-1.01000	0.00000	-2.80000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	-1.01000	0.00000	-2.80000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.01000	0.00000	2.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.01000	0.00000	2.80000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.01000	0.00000	-2.80000
(0,0,1/2)' + set click here to show and hide
3	0.50000	0.00000	0.50000	-m_x,-m_y,-m_z	-1.01000	0.00000	-2.80000
4	0.50000	0.50000	0.50000	m_x,-m_y,m_z	1.01000	0.00000	2.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.25000	m_x,m_y,m_z	0.00000	0.00000	2.57000
2	0.75000	0.50000	0.75000	-m_x,m_y,-m_z	0.00000	0.00000	-2.57000
3	0.75000	0.00000	0.75000	m_x,m_y,m_z	0.00000	0.00000	2.57000
4	0.25000	0.50000	0.25000	-m_x,m_y,-m_z	0.00000	0.00000	-2.57000
(0,0,1/2)' + set click here to show and hide
5	0.25000	0.00000	0.75000	-m_x,-m_y,-m_z	0.00000	0.00000	-2.57000
6	0.75000	0.50000	0.25000	m_x,-m_y,m_z	0.00000	0.00000	2.57000
7	0.75000	0.00000	0.25000	-m_x,-m_y,-m_z	0.00000	0.00000	-2.57000
8	0.25000	0.50000	0.75000	m_x,-m_y,m_z	0.00000	0.00000	2.57000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom La1_1:

Atom	x	y	z
1	0.00970	0.25000	0.24820
2	0.99030	0.75000	0.75180
(0,0,1/2)' + set click here to show and hide
3	0.00970	0.25000	0.74820
4	0.99030	0.75000	0.25180

Set of atoms in the unit cell related by symmetry with the atom La1_2:

Atom	x	y	z
1	0.24030	0.75000	0.49820
2	0.75970	0.25000	0.50180
(0,0,1/2)' + set click here to show and hide
3	0.24030	0.75000	0.99820
4	0.75970	0.25000	0.00180

Set of atoms in the unit cell related by symmetry with the atom La1_3:

Atom	x	y	z
1	0.25970	0.25000	0.00180
2	0.74030	0.75000	0.99820
(0,0,1/2)' + set click here to show and hide
3	0.25970	0.25000	0.50180
4	0.74030	0.75000	0.49820

Set of atoms in the unit cell related by symmetry with the atom La1_4:

Atom	x	y	z
1	0.50970	0.25000	0.24820
2	0.49030	0.75000	0.75180
(0,0,1/2)' + set click here to show and hide
3	0.50970	0.25000	0.74820
4	0.49030	0.75000	0.25180

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.00970	0.25000	0.24820
2	0.99030	0.75000	0.75180
(0,0,1/2)' + set click here to show and hide
3	0.00970	0.25000	0.74820
4	0.99030	0.75000	0.25180

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.24030	0.75000	0.49820
2	0.75970	0.25000	0.50180
(0,0,1/2)' + set click here to show and hide
3	0.24030	0.75000	0.99820
4	0.75970	0.25000	0.00180

Set of atoms in the unit cell related by symmetry with the atom Ca1_3:

Atom	x	y	z
1	0.25970	0.25000	0.00180
2	0.74030	0.75000	0.99820
(0,0,1/2)' + set click here to show and hide
3	0.25970	0.25000	0.50180
4	0.74030	0.75000	0.49820

Set of atoms in the unit cell related by symmetry with the atom Ca1_4:

Atom	x	y	z
1	0.50970	0.25000	0.24820
2	0.49030	0.75000	0.75180
(0,0,1/2)' + set click here to show and hide
3	0.50970	0.25000	0.74820
4	0.49030	0.75000	0.25180

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.24525	0.25000	0.28225
2	0.75475	0.75000	0.71775
(0,0,1/2)' + set click here to show and hide
3	0.24525	0.25000	0.78225
4	0.75475	0.75000	0.21775

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.00475	0.75000	0.53225
2	0.99525	0.25000	0.46775
(0,0,1/2)' + set click here to show and hide
3	0.00475	0.75000	0.03225
4	0.99525	0.25000	0.96775

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.49525	0.25000	0.96775
2	0.50475	0.75000	0.03225
(0,0,1/2)' + set click here to show and hide
3	0.49525	0.25000	0.46775
4	0.50475	0.75000	0.53225

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.74525	0.25000	0.28225
2	0.25475	0.75000	0.71775
(0,0,1/2)' + set click here to show and hide
3	0.74525	0.25000	0.78225
4	0.25475	0.75000	0.21775

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.13600	0.03370	0.11355
2	0.86400	0.53370	0.88645
3	0.86400	0.96630	0.88645
4	0.13600	0.46630	0.11355
(0,0,1/2)' + set click here to show and hide
5	0.13600	0.03370	0.61355
6	0.86400	0.53370	0.38645
7	0.86400	0.96630	0.38645
8	0.13600	0.46630	0.61355

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.11400	0.96630	0.36355
2	0.88600	0.46630	0.63645
3	0.88600	0.03370	0.63645
4	0.11400	0.53370	0.36355
(0,0,1/2)' + set click here to show and hide
5	0.11400	0.96630	0.86355
6	0.88600	0.46630	0.13645
7	0.88600	0.03370	0.13645
8	0.11400	0.53370	0.86355

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.38600	0.46630	0.13645
2	0.61400	0.96630	0.86355
3	0.61400	0.53370	0.86355
4	0.38600	0.03370	0.13645
(0,0,1/2)' + set click here to show and hide
5	0.38600	0.46630	0.63645
6	0.61400	0.96630	0.36355
7	0.61400	0.53370	0.36355
8	0.38600	0.03370	0.63645

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.63600	0.03370	0.11355
2	0.36400	0.53370	0.88645
3	0.36400	0.96630	0.88645
4	0.63600	0.46630	0.11355
(0,0,1/2)' + set click here to show and hide
5	0.63600	0.03370	0.61355
6	0.36400	0.53370	0.38645
7	0.36400	0.96630	0.38645
8	0.63600	0.46630	0.61355

[Hide]

Label	Atom type	x	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	4	m_x,m_y,m_z	1.01(9)	2.80(4)	2.98
Mn1_2	Mn	0.50000	0.00000	4	m_x,m_y,m_z	1.01(9)	2.80(4)	2.98
Mn1_3	Mn	0.25000	0.25000	8	m_x,m_y,m_z	0.0	2.57(2)	2.57

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mZ1	2	2	special	primary	3
mU1+U4+	2	2	general	primary	6

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

La_0.5Ca_0.5MnO₃ (#2.69)

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

La0.5Ca0.5MnO3 (#2.69)

La_0.5Ca_0.5MnO₃ (#2.69)