MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y,-z,+1	{ -1 \| 0 }
(1/4,3/4,0) + set click here to show and hide
3	x+1/4,y+3/4,z,+1	{ 1 \| 1/4 3/4 0 }
4	-x+1/4,-y+3/4,-z,+1	{ -1 \| 1/4 3/4 0 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
(3/4,1/4,0) + set click here to show and hide
7	x+3/4,y+1/4,z,+1	{ 1 \| 3/4 1/4 0 }
8	-x+3/4,-y+1/4,-z,+1	{ -1 \| 3/4 1/4 0 }
(3/4,3/4,0)' + set click here to show and hide
9	x+3/4,y+3/4,z,-1	{ 1' \| 3/4 3/4 0 }
10	-x+3/4,-y+3/4,-z,-1	{ -1' \| 3/4 3/4 0 }
(0,1/2,0)' + set click here to show and hide
11	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
12	-x,-y+1/2,-z,-1	{ -1' \| 0 1/2 0 }
(1/4,1/4,0)' + set click here to show and hide
13	x+1/4,y+1/4,z,-1	{ 1' \| 1/4 1/4 0 }
14	-x+1/4,-y+1/4,-z,-1	{ -1' \| 1/4 1/4 0 }
(1/2,0,0)' + set click here to show and hide
15	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
16	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }

[Hide]

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	8	m_x,m_y,m_z	2.5(2)	0.0	0.0	2.50
Mn2	Mn	0.00000	0.13100	0.00000	16	m_x,m_y,m_z	-2.1(2)	0.0	-0.57(5)	1.98

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.36230	0.00000	0.66350	16
O1_1	O	0.05060	0.11110	0.39350	16
O1_2	O	0.94940	0.11110	0.60650	16
O2	O	0.04770	0.00000	0.89980	16
O3	O	0.30165	0.00000	0.96090	16

[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	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(1/4,3/4,0) + set click here to show and hide
2	0.25000	0.75000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(3/4,1/4,0) + set click here to show and hide
4	0.75000	0.25000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(3/4,3/4,0)' + set click here to show and hide
5	0.75000	0.75000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
6	0.00000	0.50000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(1/4,1/4,0)' + set click here to show and hide
7	0.25000	0.25000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(1/2,0,0)' + set click here to show and hide
8	0.50000	0.00000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000

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	0.00000	0.13100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
2	0.00000	0.86900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(1/4,3/4,0) + set click here to show and hide
3	0.25000	0.88100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
4	0.25000	0.61900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.63100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
6	0.50000	0.36900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(3/4,1/4,0) + set click here to show and hide
7	0.75000	0.38100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
8	0.75000	0.11900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(3/4,3/4,0)' + set click here to show and hide
9	0.75000	0.88100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
10	0.75000	0.61900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(0,1/2,0)' + set click here to show and hide
11	0.00000	0.63100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
12	0.00000	0.36900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(1/4,1/4,0)' + set click here to show and hide
13	0.25000	0.38100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
14	0.25000	0.11900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.13100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
16	0.50000	0.86900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.36230	0.00000	0.66350
2	0.63770	0.00000	0.33650
(1/4,3/4,0) + set click here to show and hide
3	0.61230	0.75000	0.66350
4	0.88770	0.75000	0.33650
(1/2,1/2,0) + set click here to show and hide
5	0.86230	0.50000	0.66350
6	0.13770	0.50000	0.33650
(3/4,1/4,0) + set click here to show and hide
7	0.11230	0.25000	0.66350
8	0.38770	0.25000	0.33650
(3/4,3/4,0)' + set click here to show and hide
9	0.11230	0.75000	0.66350
10	0.38770	0.75000	0.33650
(0,1/2,0)' + set click here to show and hide
11	0.36230	0.50000	0.66350
12	0.63770	0.50000	0.33650
(1/4,1/4,0)' + set click here to show and hide
13	0.61230	0.25000	0.66350
14	0.88770	0.25000	0.33650
(1/2,0,0)' + set click here to show and hide
15	0.86230	0.00000	0.66350
16	0.13770	0.00000	0.33650

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

Atom	x	y	z
1	0.05060	0.11110	0.39350
2	0.94940	0.88890	0.60650
(1/4,3/4,0) + set click here to show and hide
3	0.30060	0.86110	0.39350
4	0.19940	0.63890	0.60650
(1/2,1/2,0) + set click here to show and hide
5	0.55060	0.61110	0.39350
6	0.44940	0.38890	0.60650
(3/4,1/4,0) + set click here to show and hide
7	0.80060	0.36110	0.39350
8	0.69940	0.13890	0.60650
(3/4,3/4,0)' + set click here to show and hide
9	0.80060	0.86110	0.39350
10	0.69940	0.63890	0.60650
(0,1/2,0)' + set click here to show and hide
11	0.05060	0.61110	0.39350
12	0.94940	0.38890	0.60650
(1/4,1/4,0)' + set click here to show and hide
13	0.30060	0.36110	0.39350
14	0.19940	0.13890	0.60650
(1/2,0,0)' + set click here to show and hide
15	0.55060	0.11110	0.39350
16	0.44940	0.88890	0.60650

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

Atom	x	y	z
1	0.94940	0.11110	0.60650
2	0.05060	0.88890	0.39350
(1/4,3/4,0) + set click here to show and hide
3	0.19940	0.86110	0.60650
4	0.30060	0.63890	0.39350
(1/2,1/2,0) + set click here to show and hide
5	0.44940	0.61110	0.60650
6	0.55060	0.38890	0.39350
(3/4,1/4,0) + set click here to show and hide
7	0.69940	0.36110	0.60650
8	0.80060	0.13890	0.39350
(3/4,3/4,0)' + set click here to show and hide
9	0.69940	0.86110	0.60650
10	0.80060	0.63890	0.39350
(0,1/2,0)' + set click here to show and hide
11	0.94940	0.61110	0.60650
12	0.05060	0.38890	0.39350
(1/4,1/4,0)' + set click here to show and hide
13	0.19940	0.36110	0.60650
14	0.30060	0.13890	0.39350
(1/2,0,0)' + set click here to show and hide
15	0.44940	0.11110	0.60650
16	0.55060	0.88890	0.39350

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

Atom	x	y	z
1	0.04770	0.00000	0.89980
2	0.95230	0.00000	0.10020
(1/4,3/4,0) + set click here to show and hide
3	0.29770	0.75000	0.89980
4	0.20230	0.75000	0.10020
(1/2,1/2,0) + set click here to show and hide
5	0.54770	0.50000	0.89980
6	0.45230	0.50000	0.10020
(3/4,1/4,0) + set click here to show and hide
7	0.79770	0.25000	0.89980
8	0.70230	0.25000	0.10020
(3/4,3/4,0)' + set click here to show and hide
9	0.79770	0.75000	0.89980
10	0.70230	0.75000	0.10020
(0,1/2,0)' + set click here to show and hide
11	0.04770	0.50000	0.89980
12	0.95230	0.50000	0.10020
(1/4,1/4,0)' + set click here to show and hide
13	0.29770	0.25000	0.89980
14	0.20230	0.25000	0.10020
(1/2,0,0)' + set click here to show and hide
15	0.54770	0.00000	0.89980
16	0.45230	0.00000	0.10020

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

Atom	x	y	z
1	0.30165	0.00000	0.96090
2	0.69835	0.00000	0.03910
(1/4,3/4,0) + set click here to show and hide
3	0.55165	0.75000	0.96090
4	0.94835	0.75000	0.03910
(1/2,1/2,0) + set click here to show and hide
5	0.80165	0.50000	0.96090
6	0.19835	0.50000	0.03910
(3/4,1/4,0) + set click here to show and hide
7	0.05165	0.25000	0.96090
8	0.44835	0.25000	0.03910
(3/4,3/4,0)' + set click here to show and hide
9	0.05165	0.75000	0.96090
10	0.44835	0.75000	0.03910
(0,1/2,0)' + set click here to show and hide
11	0.30165	0.50000	0.96090
12	0.69835	0.50000	0.03910
(1/4,1/4,0)' + set click here to show and hide
13	0.55165	0.25000	0.96090
14	0.94835	0.25000	0.03910
(1/2,0,0)' + set click here to show and hide
15	0.80165	0.00000	0.96090
16	0.19835	0.00000	0.03910

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	8	m_x,m_y,m_z	2.5(2)	0.0	0.0	2.50
Mn2	Mn	0.00000	0.13100	0.00000	16	m_x,m_y,m_z	-2.1(2)	0.0	-0.57(5)	1.98

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

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	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(1/4,3/4,0) + set click here to show and hide
2	0.25000	0.75000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(3/4,1/4,0) + set click here to show and hide
4	0.75000	0.25000	0.50000	m_x,m_y,m_z	2.50000	0.00000	0.00000
(3/4,3/4,0)' + set click here to show and hide
5	0.75000	0.75000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
6	0.00000	0.50000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(1/4,1/4,0)' + set click here to show and hide
7	0.25000	0.25000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000
(1/2,0,0)' + set click here to show and hide
8	0.50000	0.00000	0.50000	-m_x,-m_y,-m_z	-2.50000	0.00000	0.00000

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	0.00000	0.13100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
2	0.00000	0.86900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(1/4,3/4,0) + set click here to show and hide
3	0.25000	0.88100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
4	0.25000	0.61900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.63100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
6	0.50000	0.36900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(3/4,1/4,0) + set click here to show and hide
7	0.75000	0.38100	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
8	0.75000	0.11900	0.00000	m_x,m_y,m_z	-2.10000	0.00000	-0.57000
(3/4,3/4,0)' + set click here to show and hide
9	0.75000	0.88100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
10	0.75000	0.61900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(0,1/2,0)' + set click here to show and hide
11	0.00000	0.63100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
12	0.00000	0.36900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(1/4,1/4,0)' + set click here to show and hide
13	0.25000	0.38100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
14	0.25000	0.11900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.13100	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000
16	0.50000	0.86900	0.00000	-m_x,-m_y,-m_z	2.10000	0.00000	0.57000

[Hide]

label	dim. small irrep	dim. full irrep	action	number of modes
mV1+	1	2	primary	1

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

Ca₂Mn₃O₈ (#1.431)

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

Ca2Mn3O8 (#1.431)

Ca₂Mn₃O₈ (#1.431)