MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y+1/2,-z+1/4,+1	{ 2₁₀₀ \| 1/2 1/2 1/4 }
3	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
4	x+1/2,y,-z+1/4,+1	{ m₀₀₁ \| 1/2 0 1/4 }
(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+1/2,-y+1/2,-z+3/4,-1	{ 2'₁₀₀ \| 1/2 1/2 3/4 }
7	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
8	x+1/2,y,-z+3/4,-1	{ m'₀₀₁ \| 1/2 0 3/4 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Magnetic atoms:

Label	Atom type	x	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1_1	Mn	0.16540	0.00600	1.	8	m_x,m_y,m_z	-1.88(6)	-1.64(6)	2.49
Mn1_2	Mn	0.33460	0.25600	1.	8	m_x,m_y,m_z	-1.88	1.64	2.49
Mn2	Mn	0.00000	0.25000	1.	8	m_x,m_y,m_z	2.27(8)	0.6(2)	2.35

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.01000	0.25000	0.49975	0.33	4
La1_2	La	0.49000	0.75000	0.74975	0.33	4
Ca1_1	Ca	0.01000	0.25000	0.49975	0.67	4
Ca1_2	Ca	0.49000	0.75000	0.74975	0.67	4
La2_1	La	0.34050	0.25000	0.00765	0.33	4
La2_2	La	0.15950	0.75000	0.25765	0.33	4
Ca2_1	Ca	0.34050	0.25000	0.00765	0.67	4
Ca2_2	Ca	0.15950	0.75000	0.25765	0.67	4
La3_1	La	0.67240	0.25000	0.48800	0.33	4
La3_2	La	0.82760	0.75000	0.73800	0.33	4
Ca3_1	Ca	0.67240	0.25000	0.48800	0.67	4
Ca3_2	Ca	0.82760	0.75000	0.73800	0.67	4
O1_1	O	0.16370	0.25000	0.03950	1.	4
O1_2	O	0.33630	0.75000	0.28950	1.	4
O2_1	O	0.50120	0.25000	0.03100	1.	4
O2_2	O	0.99880	0.75000	0.28100	1.	4
O3_1	O	0.82680	0.25000	0.02350	1.	4
O3_2	O	0.67320	0.75000	0.27350	1.	4
O4_1	O	0.09380	0.02930	0.37205	1.	8
O4_2	O	0.40620	0.97070	0.62205	1.	8
O5_1	O	0.07590	0.96420	0.11635	1.	8
O5_2	O	0.42410	0.03580	0.36635	1.	8
O6_1	O	0.24120	0.96740	0.15165	1.	8
O6_2	O	0.25880	0.03260	0.40165	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	0.16540	0.00000	0.00600	m_x,m_y,m_z	-1.88000	0.00000	-1.64000
2	0.66540	0.50000	0.24400	m_x,-m_y,-m_z	-1.88000	0.00000	1.64000
3	0.16540	0.50000	0.00600	-m_x,m_y,-m_z	1.88000	0.00000	1.64000
4	0.66540	0.00000	0.24400	-m_x,-m_y,m_z	1.88000	0.00000	-1.64000
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5	0.16540	0.00000	0.50600	-m_x,-m_y,-m_z	1.88000	0.00000	1.64000
6	0.66540	0.50000	0.74400	-m_x,m_y,m_z	1.88000	0.00000	-1.64000
7	0.16540	0.50000	0.50600	m_x,-m_y,m_z	-1.88000	0.00000	-1.64000
8	0.66540	0.00000	0.74400	m_x,m_y,-m_z	-1.88000	0.00000	1.64000

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	0.33460	0.00000	0.25600	m_x,m_y,m_z	-1.88000	0.00000	1.64000
2	0.83460	0.50000	0.99400	m_x,-m_y,-m_z	-1.88000	0.00000	-1.64000
3	0.33460	0.50000	0.25600	-m_x,m_y,-m_z	1.88000	0.00000	-1.64000
4	0.83460	0.00000	0.99400	-m_x,-m_y,m_z	1.88000	0.00000	1.64000
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5	0.33460	0.00000	0.75600	-m_x,-m_y,-m_z	1.88000	0.00000	-1.64000
6	0.83460	0.50000	0.49400	-m_x,m_y,m_z	1.88000	0.00000	1.64000
7	0.33460	0.50000	0.75600	m_x,-m_y,m_z	-1.88000	0.00000	1.64000
8	0.83460	0.00000	0.49400	m_x,m_y,-m_z	-1.88000	0.00000	-1.64000

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	0.00000	0.00000	0.25000	m_x,m_y,m_z	2.27000	0.00000	0.60000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	2.27000	0.00000	-0.60000
3	0.00000	0.50000	0.25000	-m_x,m_y,-m_z	-2.27000	0.00000	-0.60000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.27000	0.00000	0.60000
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5	0.00000	0.00000	0.75000	-m_x,-m_y,-m_z	-2.27000	0.00000	-0.60000
6	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-2.27000	0.00000	0.60000
7	0.00000	0.50000	0.75000	m_x,-m_y,m_z	2.27000	0.00000	0.60000
8	0.50000	0.00000	0.50000	m_x,m_y,-m_z	2.27000	0.00000	-0.60000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.01000	0.25000	0.49975
2	0.51000	0.25000	0.75025
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3	0.01000	0.25000	0.99975
4	0.51000	0.25000	0.25025

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

Atom	x	y	z
1	0.49000	0.75000	0.74975
2	0.99000	0.75000	0.50025
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3	0.49000	0.75000	0.24975
4	0.99000	0.75000	0.00025

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

Atom	x	y	z
1	0.01000	0.25000	0.49975
2	0.51000	0.25000	0.75025
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3	0.01000	0.25000	0.99975
4	0.51000	0.25000	0.25025

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

Atom	x	y	z
1	0.49000	0.75000	0.74975
2	0.99000	0.75000	0.50025
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3	0.49000	0.75000	0.24975
4	0.99000	0.75000	0.00025

Set of atoms in the unit cell related by symmetry with the atom La2_1:

Atom	x	y	z
1	0.34050	0.25000	0.00765
2	0.84050	0.25000	0.24235
(0,0,1/2)' + set click here to show and hide
3	0.34050	0.25000	0.50765
4	0.84050	0.25000	0.74235

Set of atoms in the unit cell related by symmetry with the atom La2_2:

Atom	x	y	z
1	0.15950	0.75000	0.25765
2	0.65950	0.75000	0.99235
(0,0,1/2)' + set click here to show and hide
3	0.15950	0.75000	0.75765
4	0.65950	0.75000	0.49235

Set of atoms in the unit cell related by symmetry with the atom Ca2_1:

Atom	x	y	z
1	0.34050	0.25000	0.00765
2	0.84050	0.25000	0.24235
(0,0,1/2)' + set click here to show and hide
3	0.34050	0.25000	0.50765
4	0.84050	0.25000	0.74235

Set of atoms in the unit cell related by symmetry with the atom Ca2_2:

Atom	x	y	z
1	0.15950	0.75000	0.25765
2	0.65950	0.75000	0.99235
(0,0,1/2)' + set click here to show and hide
3	0.15950	0.75000	0.75765
4	0.65950	0.75000	0.49235

Set of atoms in the unit cell related by symmetry with the atom La3_1:

Atom	x	y	z
1	0.67240	0.25000	0.48800
2	0.17240	0.25000	0.76200
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3	0.67240	0.25000	0.98800
4	0.17240	0.25000	0.26200

Set of atoms in the unit cell related by symmetry with the atom La3_2:

Atom	x	y	z
1	0.82760	0.75000	0.73800
2	0.32760	0.75000	0.51200
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3	0.82760	0.75000	0.23800
4	0.32760	0.75000	0.01200

Set of atoms in the unit cell related by symmetry with the atom Ca3_1:

Atom	x	y	z
1	0.67240	0.25000	0.48800
2	0.17240	0.25000	0.76200
(0,0,1/2)' + set click here to show and hide
3	0.67240	0.25000	0.98800
4	0.17240	0.25000	0.26200

Set of atoms in the unit cell related by symmetry with the atom Ca3_2:

Atom	x	y	z
1	0.82760	0.75000	0.73800
2	0.32760	0.75000	0.51200
(0,0,1/2)' + set click here to show and hide
3	0.82760	0.75000	0.23800
4	0.32760	0.75000	0.01200

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

Atom	x	y	z
1	0.16370	0.25000	0.03950
2	0.66370	0.25000	0.21050
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3	0.16370	0.25000	0.53950
4	0.66370	0.25000	0.71050

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

Atom	x	y	z
1	0.33630	0.75000	0.28950
2	0.83630	0.75000	0.96050
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3	0.33630	0.75000	0.78950
4	0.83630	0.75000	0.46050

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

Atom	x	y	z
1	0.50120	0.25000	0.03100
2	0.00120	0.25000	0.21900
(0,0,1/2)' + set click here to show and hide
3	0.50120	0.25000	0.53100
4	0.00120	0.25000	0.71900

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

Atom	x	y	z
1	0.99880	0.75000	0.28100
2	0.49880	0.75000	0.96900
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3	0.99880	0.75000	0.78100
4	0.49880	0.75000	0.46900

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.82680	0.25000	0.02350
2	0.32680	0.25000	0.22650
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3	0.82680	0.25000	0.52350
4	0.32680	0.25000	0.72650

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.67320	0.75000	0.27350
2	0.17320	0.75000	0.97650
(0,0,1/2)' + set click here to show and hide
3	0.67320	0.75000	0.77350
4	0.17320	0.75000	0.47650

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.09380	0.02930	0.37205
2	0.59380	0.47070	0.87795
3	0.09380	0.47070	0.37205
4	0.59380	0.02930	0.87795
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5	0.09380	0.02930	0.87205
6	0.59380	0.47070	0.37795
7	0.09380	0.47070	0.87205
8	0.59380	0.02930	0.37795

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.40620	0.97070	0.62205
2	0.90620	0.52930	0.62795
3	0.40620	0.52930	0.62205
4	0.90620	0.97070	0.62795
(0,0,1/2)' + set click here to show and hide
5	0.40620	0.97070	0.12205
6	0.90620	0.52930	0.12795
7	0.40620	0.52930	0.12205
8	0.90620	0.97070	0.12795

Set of atoms in the unit cell related by symmetry with the atom O5_1:

Atom	x	y	z
1	0.07590	0.96420	0.11635
2	0.57590	0.53580	0.13365
3	0.07590	0.53580	0.11635
4	0.57590	0.96420	0.13365
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5	0.07590	0.96420	0.61635
6	0.57590	0.53580	0.63365
7	0.07590	0.53580	0.61635
8	0.57590	0.96420	0.63365

Set of atoms in the unit cell related by symmetry with the atom O5_2:

Atom	x	y	z
1	0.42410	0.03580	0.36635
2	0.92410	0.46420	0.88365
3	0.42410	0.46420	0.36635
4	0.92410	0.03580	0.88365
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5	0.42410	0.03580	0.86635
6	0.92410	0.46420	0.38365
7	0.42410	0.46420	0.86635
8	0.92410	0.03580	0.38365

Set of atoms in the unit cell related by symmetry with the atom O6_1:

Atom	x	y	z
1	0.24120	0.96740	0.15165
2	0.74120	0.53260	0.09835
3	0.24120	0.53260	0.15165
4	0.74120	0.96740	0.09835
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5	0.24120	0.96740	0.65165
6	0.74120	0.53260	0.59835
7	0.24120	0.53260	0.65165
8	0.74120	0.96740	0.59835

Set of atoms in the unit cell related by symmetry with the atom O6_2:

Atom	x	y	z
1	0.25880	0.03260	0.40165
2	0.75880	0.46740	0.84835
3	0.25880	0.46740	0.40165
4	0.75880	0.03260	0.84835
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5	0.25880	0.03260	0.90165
6	0.75880	0.46740	0.34835
7	0.25880	0.46740	0.90165
8	0.75880	0.03260	0.34835

[Hide]

Label	Atom type	x	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1_1	Mn	0.16540	0.00600	8	m_x,m_y,m_z	-1.88(6)	-1.64(6)	2.49
Mn1_2	Mn	0.33460	0.25600	8	m_x,m_y,m_z	-1.88	1.64	2.49
Mn2	Mn	0.00000	0.25000	8	m_x,m_y,m_z	2.27(8)	0.6(2)	2.35

[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	9

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

La_0.333Ca_0.667MnO₃ (#1.174)

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

La0.333Ca0.667MnO3 (#1.174)

La_0.333Ca_0.667MnO₃ (#1.174)