MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y+1/4,-z,+1	{ 2₁₀₀ \| 1/2 1/4 0 }
3	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/4,z+1/2,+1	{ m₀₁₀ \| 1/2 1/4 1/2 }
(0,1/2,0)' + set click here to show and hide
5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	x+1/2,-y+3/4,-z,-1	{ 2'₁₀₀ \| 1/2 3/4 0 }
7	x,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 0 1/2 1/2 }
8	x+1/2,-y+3/4,z+1/2,-1	{ m'₀₁₀ \| 1/2 3/4 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,y,-z,+1	m₀₀₁
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	2'₁₀₀
7	x,y,-z,-1	m'₀₀₁
8	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	\|M\|
Mn1	Mn	0.50000	0.00000	0.00000	1.	8	m_x,m_y,m_z	2.75	-2.	3.40
Mn2_1	Mn	0.16970	0.49820	0.99980	1.	8	m_x,m_y,m_z	2.32	1.18	2.60
Mn2_2	Mn	0.83030	0.50180	0.49980	1.	8	m_x,m_y,m_z	1.63	2.02	2.60

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.00120	0.00950	0.25000	0.333	4
La1_2	La	0.99880	0.99050	0.75000	0.333	4
Ca1_1	Ca	0.00120	0.00950	0.25000	0.667	4
Ca1_2	Ca	0.99880	0.99050	0.75000	0.667	4
La2_1	La	0.33870	0.00900	0.25000	0.333	4
La2_2	La	0.66130	0.99100	0.75000	0.333	4
Ca2_1	Ca	0.33870	0.00900	0.25000	0.667	4
Ca2_2	Ca	0.66130	0.99100	0.75000	0.667	4
La3_1	La	0.66400	0.01450	0.25000	0.333	4
La3_2	La	0.33600	0.98550	0.75000	0.333	4
Ca3_1	Ca	0.66400	0.01450	0.25000	0.667	4
Ca3_2	Ca	0.33600	0.98550	0.75000	0.667	4
O1_1	O	0.09550	0.13545	0.02710	1.	8
O1_2	O	0.90450	0.86455	0.52710	1.	8
O2_1	O	0.07960	0.38530	0.03150	1.	8
O2_2	O	0.92040	0.61470	0.53150	1.	8
O3_1	O	0.26160	0.10635	0.95950	1.	8
O3_2	O	0.73840	0.89365	0.45950	1.	8
O4_1	O	0.98460	0.24150	0.25000	1.	4
O4_2	O	0.01540	0.75850	0.75000	1.	4
O5_1	O	0.19310	0.49300	0.25000	1.	4
O5_2	O	0.80690	0.50700	0.75000	1.	4
O6_1	O	0.64480	0.25450	0.25000	1.	4
O6_2	O	0.35520	0.74550	0.75000	1.	4

[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:

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	2.75000	-2.00000	0.00000
2	0.00000	0.25000	0.00000	m_x,-m_y,-m_z	2.75000	2.00000	0.00000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.75000	2.00000	0.00000
4	0.00000	0.25000	0.50000	-m_x,m_y,-m_z	-2.75000	-2.00000	0.00000
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5	0.50000	0.50000	0.00000	-m_x,-m_y,-m_z	-2.75000	2.00000	0.00000
6	0.00000	0.75000	0.00000	-m_x,m_y,m_z	-2.75000	-2.00000	0.00000
7	0.50000	0.50000	0.50000	m_x,m_y,-m_z	2.75000	-2.00000	0.00000
8	0.00000	0.75000	0.50000	m_x,-m_y,m_z	2.75000	2.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16970	0.49820	0.99980	m_x,m_y,m_z	2.32000	1.18000	0.00000
2	0.66970	0.75180	0.00020	m_x,-m_y,-m_z	2.32000	-1.18000	0.00000
3	0.16970	0.49820	0.50020	-m_x,-m_y,m_z	-2.32000	-1.18000	0.00000
4	0.66970	0.75180	0.49980	-m_x,m_y,-m_z	-2.32000	1.18000	0.00000
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5	0.16970	0.99820	0.99980	-m_x,-m_y,-m_z	-2.32000	-1.18000	0.00000
6	0.66970	0.25180	0.00020	-m_x,m_y,m_z	-2.32000	1.18000	0.00000
7	0.16970	0.99820	0.50020	m_x,m_y,-m_z	2.32000	1.18000	0.00000
8	0.66970	0.25180	0.49980	m_x,-m_y,m_z	2.32000	-1.18000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83030	0.50180	0.49980	m_x,m_y,m_z	1.63000	2.02000	0.00000
2	0.33030	0.74820	0.50020	m_x,-m_y,-m_z	1.63000	-2.02000	0.00000
3	0.83030	0.50180	0.00020	-m_x,-m_y,m_z	-1.63000	-2.02000	0.00000
4	0.33030	0.74820	0.99980	-m_x,m_y,-m_z	-1.63000	2.02000	0.00000
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5	0.83030	0.00180	0.49980	-m_x,-m_y,-m_z	-1.63000	-2.02000	0.00000
6	0.33030	0.24820	0.50020	-m_x,m_y,m_z	-1.63000	2.02000	0.00000
7	0.83030	0.00180	0.00020	m_x,m_y,-m_z	1.63000	2.02000	0.00000
8	0.33030	0.24820	0.99980	m_x,-m_y,m_z	1.63000	-2.02000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00120	0.00950	0.25000
2	0.50120	0.24050	0.75000
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3	0.00120	0.50950	0.25000
4	0.50120	0.74050	0.75000

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

Atom	x	y	z
1	0.99880	0.99050	0.75000
2	0.49880	0.25950	0.25000
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3	0.99880	0.49050	0.75000
4	0.49880	0.75950	0.25000

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

Atom	x	y	z
1	0.00120	0.00950	0.25000
2	0.50120	0.24050	0.75000
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3	0.00120	0.50950	0.25000
4	0.50120	0.74050	0.75000

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

Atom	x	y	z
1	0.99880	0.99050	0.75000
2	0.49880	0.25950	0.25000
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3	0.99880	0.49050	0.75000
4	0.49880	0.75950	0.25000

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

Atom	x	y	z
1	0.33870	0.00900	0.25000
2	0.83870	0.24100	0.75000
(0,1/2,0)' + set click here to show and hide
3	0.33870	0.50900	0.25000
4	0.83870	0.74100	0.75000

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

Atom	x	y	z
1	0.66130	0.99100	0.75000
2	0.16130	0.25900	0.25000
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3	0.66130	0.49100	0.75000
4	0.16130	0.75900	0.25000

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

Atom	x	y	z
1	0.33870	0.00900	0.25000
2	0.83870	0.24100	0.75000
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3	0.33870	0.50900	0.25000
4	0.83870	0.74100	0.75000

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

Atom	x	y	z
1	0.66130	0.99100	0.75000
2	0.16130	0.25900	0.25000
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3	0.66130	0.49100	0.75000
4	0.16130	0.75900	0.25000

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

Atom	x	y	z
1	0.66400	0.01450	0.25000
2	0.16400	0.23550	0.75000
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3	0.66400	0.51450	0.25000
4	0.16400	0.73550	0.75000

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

Atom	x	y	z
1	0.33600	0.98550	0.75000
2	0.83600	0.26450	0.25000
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3	0.33600	0.48550	0.75000
4	0.83600	0.76450	0.25000

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

Atom	x	y	z
1	0.66400	0.01450	0.25000
2	0.16400	0.23550	0.75000
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3	0.66400	0.51450	0.25000
4	0.16400	0.73550	0.75000

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

Atom	x	y	z
1	0.33600	0.98550	0.75000
2	0.83600	0.26450	0.25000
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3	0.33600	0.48550	0.75000
4	0.83600	0.76450	0.25000

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

Atom	x	y	z
1	0.09550	0.13545	0.02710
2	0.59550	0.11455	0.97290
3	0.09550	0.13545	0.47290
4	0.59550	0.11455	0.52710
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5	0.09550	0.63545	0.02710
6	0.59550	0.61455	0.97290
7	0.09550	0.63545	0.47290
8	0.59550	0.61455	0.52710

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

Atom	x	y	z
1	0.90450	0.86455	0.52710
2	0.40450	0.38545	0.47290
3	0.90450	0.86455	0.97290
4	0.40450	0.38545	0.02710
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5	0.90450	0.36455	0.52710
6	0.40450	0.88545	0.47290
7	0.90450	0.36455	0.97290
8	0.40450	0.88545	0.02710

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

Atom	x	y	z
1	0.07960	0.38530	0.03150
2	0.57960	0.86470	0.96850
3	0.07960	0.38530	0.46850
4	0.57960	0.86470	0.53150
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5	0.07960	0.88530	0.03150
6	0.57960	0.36470	0.96850
7	0.07960	0.88530	0.46850
8	0.57960	0.36470	0.53150

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

Atom	x	y	z
1	0.92040	0.61470	0.53150
2	0.42040	0.63530	0.46850
3	0.92040	0.61470	0.96850
4	0.42040	0.63530	0.03150
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5	0.92040	0.11470	0.53150
6	0.42040	0.13530	0.46850
7	0.92040	0.11470	0.96850
8	0.42040	0.13530	0.03150

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

Atom	x	y	z
1	0.26160	0.10635	0.95950
2	0.76160	0.14365	0.04050
3	0.26160	0.10635	0.54050
4	0.76160	0.14365	0.45950
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5	0.26160	0.60635	0.95950
6	0.76160	0.64365	0.04050
7	0.26160	0.60635	0.54050
8	0.76160	0.64365	0.45950

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

Atom	x	y	z
1	0.73840	0.89365	0.45950
2	0.23840	0.35635	0.54050
3	0.73840	0.89365	0.04050
4	0.23840	0.35635	0.95950
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5	0.73840	0.39365	0.45950
6	0.23840	0.85635	0.54050
7	0.73840	0.39365	0.04050
8	0.23840	0.85635	0.95950

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

Atom	x	y	z
1	0.98460	0.24150	0.25000
2	0.48460	0.00850	0.75000
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3	0.98460	0.74150	0.25000
4	0.48460	0.50850	0.75000

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

Atom	x	y	z
1	0.01540	0.75850	0.75000
2	0.51540	0.49150	0.25000
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3	0.01540	0.25850	0.75000
4	0.51540	0.99150	0.25000

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

Atom	x	y	z
1	0.19310	0.49300	0.25000
2	0.69310	0.75700	0.75000
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3	0.19310	0.99300	0.25000
4	0.69310	0.25700	0.75000

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

Atom	x	y	z
1	0.80690	0.50700	0.75000
2	0.30690	0.74300	0.25000
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3	0.80690	0.00700	0.75000
4	0.30690	0.24300	0.25000

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

Atom	x	y	z
1	0.64480	0.25450	0.25000
2	0.14480	0.99550	0.75000
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3	0.64480	0.75450	0.25000
4	0.14480	0.49550	0.75000

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

Atom	x	y	z
1	0.35520	0.74550	0.75000
2	0.85520	0.50450	0.25000
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3	0.35520	0.24550	0.75000
4	0.85520	0.00450	0.25000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	\|M\|
Mn1	Mn	0.50000	0.00000	0.00000	8	m_x,m_y,m_z	2.75	-2.	3.40
Mn2_1	Mn	0.16970	0.49820	0.99980	8	m_x,m_y,m_z	2.32	1.18	2.60
Mn2_2	Mn	0.83030	0.50180	0.49980	8	m_x,m_y,m_z	1.63	2.02	2.60

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mX1	2	2	special	primary	9

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

La_0.333Ca_0.667MnO₃ (#1.175)

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

La0.333Ca0.667MnO3 (#1.175)

La_0.333Ca_0.667MnO₃ (#1.175)