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

[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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ir1	Ir	0.00000	0.00000	0.00000	1.	6	m_x,m_y,m_z	-0.33(2)	-0.64(2)	0.41(5)	0.69
Ir2	Ir	0.00000	0.00000	0.50000	1.	6	m_x,m_y,m_z	0.32(2)	0.63(2)	-0.34(5)	0.64

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1_1	Sr	0.30320	0.16675	0.08320	0.66	12
Sr1_2	Sr	0.66650	0.98485	0.08320	0.66	12
Sr1_3	Sr	0.03030	0.84840	0.08320	0.66	12
Ca1_1	Ca	0.30320	0.16675	0.08320	0.34	12
Ca1_2	Ca	0.66650	0.98485	0.08320	0.34	12
Ca1_3	Ca	0.03030	0.84840	0.08320	0.34	12
Ca2	Ca	0.00000	0.00000	0.25050	1.	12
O1_1	O	0.84320	0.40805	0.10500	1.	12
O1_2	O	0.18390	0.01355	0.10500	1.	12
O1_3	O	0.97290	0.57840	0.10500	1.	12
O2_1	O	0.36070	0.42515	0.06120	1.	12
O2_2	O	0.14970	0.75520	0.06120	1.	12
O2_3	O	0.48960	0.81965	0.06120	1.	12

[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 Ir1:

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	-0.33000	-0.64000	0.41000
(1/3,1/3,2/3) + set click here to show and hide
2	0.33333	0.33333	0.66667	m_x,m_y,m_z	-0.33000	-0.64000	0.41000
(2/3,2/3,1/3) + set click here to show and hide
3	0.66667	0.66667	0.33333	m_x,m_y,m_z	-0.33000	-0.64000	0.41000
(2/3,1/6,1/3)' + set click here to show and hide
4	0.66667	0.16667	0.33333	-m_x,-m_y,-m_z	0.33000	0.64000	-0.41000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.00000	-m_x,-m_y,-m_z	0.33000	0.64000	-0.41000
(1/3,5/6,2/3)' + set click here to show and hide
6	0.33333	0.83333	0.66667	-m_x,-m_y,-m_z	0.33000	0.64000	-0.41000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ir2:

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	0.32000	0.63000	-0.34000
(1/3,1/3,2/3) + set click here to show and hide
2	0.33333	0.33333	0.16667	m_x,m_y,m_z	0.32000	0.63000	-0.34000
(2/3,2/3,1/3) + set click here to show and hide
3	0.66667	0.66667	0.83333	m_x,m_y,m_z	0.32000	0.63000	-0.34000
(2/3,1/6,1/3)' + set click here to show and hide
4	0.66667	0.16667	0.83333	-m_x,-m_y,-m_z	-0.32000	-0.63000	0.34000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.50000	-m_x,-m_y,-m_z	-0.32000	-0.63000	0.34000
(1/3,5/6,2/3)' + set click here to show and hide
6	0.33333	0.83333	0.16667	-m_x,-m_y,-m_z	-0.32000	-0.63000	0.34000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Sr1_1:

Atom	x	y	z
1	0.30320	0.16675	0.08320
2	0.69680	0.83325	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.63653	0.50008	0.74987
4	0.03013	0.16658	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.96987	0.83342	0.41653
6	0.36347	0.49992	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.96987	0.33342	0.41653
8	0.36347	0.00000	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.30320	0.66675	0.08320
10	0.69680	0.33325	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.63653	0.00000	0.74987
12	0.03013	0.66658	0.58347

Set of atoms in the unit cell related by symmetry with the atom Sr1_2:

Atom	x	y	z
1	0.66650	0.98485	0.08320
2	0.33350	0.01515	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.99983	0.31818	0.74987
4	0.66683	0.34848	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.33317	0.65152	0.41653
6	0.00017	0.68182	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.33317	0.15152	0.41653
8	0.00017	0.18182	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.66650	0.48485	0.08320
10	0.33350	0.51515	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.99983	0.81818	0.74987
12	0.66683	0.84848	0.58347

Set of atoms in the unit cell related by symmetry with the atom Sr1_3:

Atom	x	y	z
1	0.03030	0.84840	0.08320
2	0.96970	0.15160	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.36363	0.18173	0.74987
4	0.30303	0.48493	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.69697	0.51507	0.41653
6	0.63637	0.81827	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.69697	0.01507	0.41653
8	0.63637	0.31827	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.03030	0.34840	0.08320
10	0.96970	0.65160	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.36363	0.68173	0.74987
12	0.30303	0.98493	0.58347

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

Atom	x	y	z
1	0.30320	0.16675	0.08320
2	0.69680	0.83325	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.63653	0.50008	0.74987
4	0.03013	0.16658	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.96987	0.83342	0.41653
6	0.36347	0.49992	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.96987	0.33342	0.41653
8	0.36347	0.00000	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.30320	0.66675	0.08320
10	0.69680	0.33325	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.63653	0.00000	0.74987
12	0.03013	0.66658	0.58347

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

Atom	x	y	z
1	0.66650	0.98485	0.08320
2	0.33350	0.01515	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.99983	0.31818	0.74987
4	0.66683	0.34848	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.33317	0.65152	0.41653
6	0.00017	0.68182	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.33317	0.15152	0.41653
8	0.00017	0.18182	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.66650	0.48485	0.08320
10	0.33350	0.51515	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.99983	0.81818	0.74987
12	0.66683	0.84848	0.58347

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

Atom	x	y	z
1	0.03030	0.84840	0.08320
2	0.96970	0.15160	0.91680
(1/3,1/3,2/3) + set click here to show and hide
3	0.36363	0.18173	0.74987
4	0.30303	0.48493	0.58347
(2/3,2/3,1/3) + set click here to show and hide
5	0.69697	0.51507	0.41653
6	0.63637	0.81827	0.25013
(2/3,1/6,1/3)' + set click here to show and hide
7	0.69697	0.01507	0.41653
8	0.63637	0.31827	0.25013
(0,1/2,0)' + set click here to show and hide
9	0.03030	0.34840	0.08320
10	0.96970	0.65160	0.91680
(1/3,5/6,2/3)' + set click here to show and hide
11	0.36363	0.68173	0.74987
12	0.30303	0.98493	0.58347

Set of atoms in the unit cell related by symmetry with the atom Ca2:

Atom	x	y	z
1	0.00000	0.00000	0.25050
2	0.00000	0.00000	0.74950
(1/3,1/3,2/3) + set click here to show and hide
3	0.33333	0.33333	0.91717
4	0.33333	0.33333	0.41617
(2/3,2/3,1/3) + set click here to show and hide
5	0.66667	0.66667	0.58383
6	0.66667	0.66667	0.08283
(2/3,1/6,1/3)' + set click here to show and hide
7	0.66667	0.16667	0.58383
8	0.66667	0.16667	0.08283
(0,1/2,0)' + set click here to show and hide
9	0.00000	0.50000	0.25050
10	0.00000	0.50000	0.74950
(1/3,5/6,2/3)' + set click here to show and hide
11	0.33333	0.83333	0.91717
12	0.33333	0.83333	0.41617

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

Atom	x	y	z
1	0.84320	0.40805	0.10500
2	0.15680	0.59195	0.89500
(1/3,1/3,2/3) + set click here to show and hide
3	0.17653	0.74138	0.77167
4	0.49013	0.92528	0.56167
(2/3,2/3,1/3) + set click here to show and hide
5	0.50987	0.07472	0.43833
6	0.82347	0.25862	0.22833
(2/3,1/6,1/3)' + set click here to show and hide
7	0.50987	0.57472	0.43833
8	0.82347	0.75862	0.22833
(0,1/2,0)' + set click here to show and hide
9	0.84320	0.90805	0.10500
10	0.15680	0.09195	0.89500
(1/3,5/6,2/3)' + set click here to show and hide
11	0.17653	0.24138	0.77167
12	0.49013	0.42528	0.56167

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

Atom	x	y	z
1	0.18390	0.01355	0.10500
2	0.81610	0.98645	0.89500
(1/3,1/3,2/3) + set click here to show and hide
3	0.51723	0.34688	0.77167
4	0.14943	0.31978	0.56167
(2/3,2/3,1/3) + set click here to show and hide
5	0.85057	0.68022	0.43833
6	0.48277	0.65312	0.22833
(2/3,1/6,1/3)' + set click here to show and hide
7	0.85057	0.18022	0.43833
8	0.48277	0.15312	0.22833
(0,1/2,0)' + set click here to show and hide
9	0.18390	0.51355	0.10500
10	0.81610	0.48645	0.89500
(1/3,5/6,2/3)' + set click here to show and hide
11	0.51723	0.84688	0.77167
12	0.14943	0.81978	0.56167

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

Atom	x	y	z
1	0.97290	0.57840	0.10500
2	0.02710	0.42160	0.89500
(1/3,1/3,2/3) + set click here to show and hide
3	0.30623	0.91173	0.77167
4	0.36043	0.75493	0.56167
(2/3,2/3,1/3) + set click here to show and hide
5	0.63957	0.24507	0.43833
6	0.69377	0.08827	0.22833
(2/3,1/6,1/3)' + set click here to show and hide
7	0.63957	0.74507	0.43833
8	0.69377	0.58827	0.22833
(0,1/2,0)' + set click here to show and hide
9	0.97290	0.07840	0.10500
10	0.02710	0.92160	0.89500
(1/3,5/6,2/3)' + set click here to show and hide
11	0.30623	0.41173	0.77167
12	0.36043	0.25493	0.56167

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

Atom	x	y	z
1	0.36070	0.42515	0.06120
2	0.63930	0.57485	0.93880
(1/3,1/3,2/3) + set click here to show and hide
3	0.69403	0.75848	0.72787
4	0.97263	0.90818	0.60547
(2/3,2/3,1/3) + set click here to show and hide
5	0.02737	0.09182	0.39453
6	0.30597	0.24152	0.27213
(2/3,1/6,1/3)' + set click here to show and hide
7	0.02737	0.59182	0.39453
8	0.30597	0.74152	0.27213
(0,1/2,0)' + set click here to show and hide
9	0.36070	0.92515	0.06120
10	0.63930	0.07485	0.93880
(1/3,5/6,2/3)' + set click here to show and hide
11	0.69403	0.25848	0.72787
12	0.97263	0.40818	0.60547

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

Atom	x	y	z
1	0.14970	0.75520	0.06120
2	0.85030	0.24480	0.93880
(1/3,1/3,2/3) + set click here to show and hide
3	0.48303	0.08853	0.72787
4	0.18363	0.57813	0.60547
(2/3,2/3,1/3) + set click here to show and hide
5	0.81637	0.42187	0.39453
6	0.51697	0.91147	0.27213
(2/3,1/6,1/3)' + set click here to show and hide
7	0.81637	0.92187	0.39453
8	0.51697	0.41147	0.27213
(0,1/2,0)' + set click here to show and hide
9	0.14970	0.25520	0.06120
10	0.85030	0.74480	0.93880
(1/3,5/6,2/3)' + set click here to show and hide
11	0.48303	0.58853	0.72787
12	0.18363	0.07813	0.60547

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

Atom	x	y	z
1	0.48960	0.81965	0.06120
2	0.51040	0.18035	0.93880
(1/3,1/3,2/3) + set click here to show and hide
3	0.82293	0.15298	0.72787
4	0.84373	0.51368	0.60547
(2/3,2/3,1/3) + set click here to show and hide
5	0.15627	0.48632	0.39453
6	0.17707	0.84702	0.27213
(2/3,1/6,1/3)' + set click here to show and hide
7	0.15627	0.98632	0.39453
8	0.17707	0.34702	0.27213
(0,1/2,0)' + set click here to show and hide
9	0.48960	0.31965	0.06120
10	0.51040	0.68035	0.93880
(1/3,5/6,2/3)' + set click here to show and hide
11	0.82293	0.65298	0.72787
12	0.84373	0.01368	0.60547

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ir1	Ir	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	-0.33(2)	-0.64(2)	0.41(5)	0.69
Ir2	Ir	0.00000	0.00000	0.50000	6	m_x,m_y,m_z	0.32(2)	0.63(2)	-0.34(5)	0.64

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

label	dim. small irrep	dim. full irrep	action	number of modes
mF1+	1	3	primary	6

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

Ca₂Sr₂IrO₆ (#1.234)

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

Ca2Sr2IrO6 (#1.234)

Ca₂Sr₂IrO₆ (#1.234)