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	-y+1/2,x+1/2,z+1/2,+1	{ 4⁺₀₀₁ \| 1/2 1/2 1/2 }
3	y+1/2,-x+1/2,z+1/2,+1	{ 4^-₀₀₁ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
5	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
7	y,x,-z,+1	{ 2₁₁₀ \| 0 }
8	-y,-x,-z,+1	{ 2_1-10 \| 0 }
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9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-y+1/2,x+1/2,z,-1	{ 4'⁺₀₀₁ \| 1/2 1/2 0 }
11	y+1/2,-x+1/2,z,-1	{ 4'^-₀₀₁ \| 1/2 1/2 0 }
12	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
13	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
14	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
15	y,x,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
16	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }

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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,y,-z,+1	2₀₁₀
6	-x,-y,z,+1	2₀₀₁
7	y,x,-z,+1	2₁₁₀
8	-y,-x,-z,+1	2_1-10
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9	x,y,z,-1	1'
10	-y,x,z,-1	4'⁺₀₀₁
11	y,-x,z,-1	4'^-₀₀₁
12	x,-y,-z,-1	2'₁₀₀
13	-x,y,-z,-1	2'₀₁₀
14	-x,-y,z,-1	2'₀₀₁
15	y,x,-z,-1	2'₁₁₀
16	-y,-x,-z,-1	2'_1-10

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.26797	0.98806	0.20210	16	m_x,m_y,m_z	0.56(2)	0.03(1)	-0.57(2)	0.80

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.00000	0.00000	0.00000	4
Ti1	Ti	0.00000	0.50000	0.01020	4
P1	P	0.28150	0.19210	0.36990	16
O1	O	0.34930	0.13510	0.27830	16
O2	O	0.12470	0.16210	0.36585	16
O3	O	0.33740	0.11160	0.45480	16
O4	O	0.00000	0.50000	0.39145	4
O5	O	0.31730	0.34730	0.37655	16

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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.26797	0.98806	0.20210	m_x,m_y,m_z	0.56000	0.03000	-0.57000
2	0.51194	0.76797	0.70210	-m_y,m_x,m_z	-0.03000	0.56000	-0.57000
3	0.48806	0.23203	0.70210	m_y,-m_x,m_z	0.03000	-0.56000	-0.57000
4	0.76797	0.51194	0.29790	m_x,-m_y,-m_z	0.56000	-0.03000	0.57000
5	0.23203	0.48806	0.29790	-m_x,m_y,-m_z	-0.56000	0.03000	0.57000
6	0.73203	0.01194	0.20210	-m_x,-m_y,m_z	-0.56000	-0.03000	-0.57000
7	0.98806	0.26797	0.79790	m_y,m_x,-m_z	0.03000	0.56000	0.57000
8	0.01194	0.73203	0.79790	-m_y,-m_x,-m_z	-0.03000	-0.56000	0.57000
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9	0.26797	0.98806	0.70210	-m_x,-m_y,-m_z	-0.56000	-0.03000	0.57000
10	0.51194	0.76797	0.20210	m_y,-m_x,-m_z	0.03000	-0.56000	0.57000
11	0.48806	0.23203	0.20210	-m_y,m_x,-m_z	-0.03000	0.56000	0.57000
12	0.76797	0.51194	0.79790	-m_x,m_y,m_z	-0.56000	0.03000	-0.57000
13	0.23203	0.48806	0.79790	m_x,-m_y,m_z	0.56000	-0.03000	-0.57000
14	0.73203	0.01194	0.70210	m_x,m_y,-m_z	0.56000	0.03000	0.57000
15	0.98806	0.26797	0.29790	-m_y,-m_x,m_z	-0.03000	-0.56000	-0.57000
16	0.01194	0.73203	0.29790	m_y,m_x,m_z	0.03000	0.56000	-0.57000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000
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3	0.00000	0.00000	0.50000
4	0.50000	0.50000	0.00000

Set of atoms in the unit cell related by symmetry with the atom Ti1:

Atom	x	y	z
1	0.00000	0.50000	0.01020
2	0.50000	0.00000	0.48980
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3	0.00000	0.50000	0.51020
4	0.50000	0.00000	0.98980

Set of atoms in the unit cell related by symmetry with the atom P1:

Atom	x	y	z
1	0.28150	0.19210	0.36990
2	0.30790	0.78150	0.86990
3	0.69210	0.21850	0.86990
4	0.78150	0.30790	0.13010
5	0.21850	0.69210	0.13010
6	0.71850	0.80790	0.36990
7	0.19210	0.28150	0.63010
8	0.80790	0.71850	0.63010
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9	0.28150	0.19210	0.86990
10	0.30790	0.78150	0.36990
11	0.69210	0.21850	0.36990
12	0.78150	0.30790	0.63010
13	0.21850	0.69210	0.63010
14	0.71850	0.80790	0.86990
15	0.19210	0.28150	0.13010
16	0.80790	0.71850	0.13010

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.34930	0.13510	0.27830
2	0.36490	0.84930	0.77830
3	0.63510	0.15070	0.77830
4	0.84930	0.36490	0.22170
5	0.15070	0.63510	0.22170
6	0.65070	0.86490	0.27830
7	0.13510	0.34930	0.72170
8	0.86490	0.65070	0.72170
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9	0.34930	0.13510	0.77830
10	0.36490	0.84930	0.27830
11	0.63510	0.15070	0.27830
12	0.84930	0.36490	0.72170
13	0.15070	0.63510	0.72170
14	0.65070	0.86490	0.77830
15	0.13510	0.34930	0.22170
16	0.86490	0.65070	0.22170

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

Atom	x	y	z
1	0.12470	0.16210	0.36585
2	0.33790	0.62470	0.86585
3	0.66210	0.37530	0.86585
4	0.62470	0.33790	0.13415
5	0.37530	0.66210	0.13415
6	0.87530	0.83790	0.36585
7	0.16210	0.12470	0.63415
8	0.83790	0.87530	0.63415
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9	0.12470	0.16210	0.86585
10	0.33790	0.62470	0.36585
11	0.66210	0.37530	0.36585
12	0.62470	0.33790	0.63415
13	0.37530	0.66210	0.63415
14	0.87530	0.83790	0.86585
15	0.16210	0.12470	0.13415
16	0.83790	0.87530	0.13415

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

Atom	x	y	z
1	0.33740	0.11160	0.45480
2	0.38840	0.83740	0.95480
3	0.61160	0.16260	0.95480
4	0.83740	0.38840	0.04520
5	0.16260	0.61160	0.04520
6	0.66260	0.88840	0.45480
7	0.11160	0.33740	0.54520
8	0.88840	0.66260	0.54520
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9	0.33740	0.11160	0.95480
10	0.38840	0.83740	0.45480
11	0.61160	0.16260	0.45480
12	0.83740	0.38840	0.54520
13	0.16260	0.61160	0.54520
14	0.66260	0.88840	0.95480
15	0.11160	0.33740	0.04520
16	0.88840	0.66260	0.04520

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.00000	0.50000	0.39145
2	0.50000	0.00000	0.10855
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3	0.00000	0.50000	0.89145
4	0.50000	0.00000	0.60855

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.31730	0.34730	0.37655
2	0.15270	0.81730	0.87655
3	0.84730	0.18270	0.87655
4	0.81730	0.15270	0.12345
5	0.18270	0.84730	0.12345
6	0.68270	0.65270	0.37655
7	0.34730	0.31730	0.62345
8	0.65270	0.68270	0.62345
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9	0.31730	0.34730	0.87655
10	0.15270	0.81730	0.37655
11	0.84730	0.18270	0.37655
12	0.81730	0.15270	0.62345
13	0.18270	0.84730	0.62345
14	0.68270	0.65270	0.87655
15	0.34730	0.31730	0.12345
16	0.65270	0.68270	0.12345

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.26797	0.98806	0.20210	16	m_x,m_y,m_z	0.56(2)	0.03(1)	-0.57(2)	0.80

label	dim. small irrep	dim. full irrep	action	number of modes
mZ4	1	1	primary	3

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