MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y,-z,+1	{ -1 \| 0 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,-y,z,-1	2'₀₀₁
4	x,y,-z,-1	m'₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.50001	0.25046	0.5	1	4	m_x,m_y,m_z	-0.03	0.12	0.08	0.16
Cu1_2	Cu	-0.25046	0.24955	0.5	1	4	m_x,m_y,m_z	-0.14	-0.17	0.0	0.16
Cu1_3	Cu	-0.24955	-0.50001	0.5	1	4	m_x,m_y,m_z	0.15	0.03	-0.08	0.16
Cu2_1	Cu	0.24982	0.25019	0.49711	1	4	m_x,m_y,m_z	-0.1	-0.26	0.0	0.23
Cu2_2	Cu	-0.25019	-0.00037	0.49711	1	4	m_x,m_y,m_z	0.23	0.14	-0.11	0.23
Cu2_3	Cu	0.00037	-0.24982	0.49711	1	4	m_x,m_y,m_z	-0.14	0.09	0.11	0.23
Cu3_1	Cu	0.37139	0.68572	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu3_2	Cu	-0.68572	-0.31433	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu3_3	Cu	0.31433	-0.37139	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu4_1	Cu	0.31422	0.18552	0.25	0.2396	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu4_2	Cu	-0.18552	0.1287	0.25	0.2396	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu4_3	Cu	-0.1287	-0.31422	0.25	0.2396	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13
Cu5_1	Cu	0.31438	0.12857	0.25	0.4274	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu5_2	Cu	-0.12857	0.18581	0.25	0.4274	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu5_3	Cu	-0.18581	-0.31438	0.25	0.4274	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13
Cu6_1	Cu	0.37143	0.18552	0.25	0.334	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu6_2	Cu	-0.18552	0.18591	0.25	0.334	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu6_3	Cu	-0.18591	-0.37143	0.25	0.334	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Br1_1	Br	0.66668	0.83382	0.25	1	2
Br1_2	Br	-0.83382	-0.16714	0.25	1	2
Br1_3	Br	0.16714	-0.66668	0.25	1	2
Br2	Br	0.666667	0.333333	0.25	1	2
F1_1	F	0.50082	0.50085	0.25	1	2
F1_2	F	-0.50085	-0.00003	0.25	1	2
F1_3	F	0.00003	-0.50082	0.25	1	2
F2	F	0	0	0.25	1	2
O1_1	O	0.60111	0.39932	0.59179	1	4
O1_2	O	-0.39932	0.20179	0.59179	1	4
O1_3	O	-0.20179	-0.60111	0.59179	1	4
O2_1	O	0.3989	0.10113	0.40759	1	4
O2_2	O	-0.10113	0.29777	0.40759	1	4
O2_3	O	-0.29777	-0.3989	0.40759	1	4
O3_1	O	0.39919	0.29845	0.40882	1	4
O3_2	O	-0.29845	0.10074	0.40882	1	4
O3_3	O	-0.10074	-0.39919	0.40882	1	4
O4_1	O	0.20187	0.10024	0.40823	1	4
O4_2	O	-0.10024	0.10163	0.40823	1	4
O4_3	O	-0.10163	-0.20187	0.40823	1	4
H1_1	H	0.5527	0.4272	0.628	1	4
H1_2	H	-0.4272	0.1255	0.628	1	4
H1_3	H	-0.1255	-0.5527	0.628	1	4
H2_1	H	0.4502	0.072	0.377	1	4
H2_2	H	-0.072	0.3782	0.377	1	4
H2_3	H	-0.3782	-0.4502	0.377	1	4
H3_1	H	0.428	0.3754	0.375	1	4
H3_2	H	-0.3754	0.0526	0.375	1	4
H3_3	H	-0.0526	-0.428	0.375	1	4
H4_1	H	0.1243	0.0516	0.37	1	4
H4_2	H	-0.0516	0.0727	0.37	1	4
H4_3	H	-0.0727	-0.1243	0.37	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 Cu1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50001	0.25046	0.50000	m_x,m_y,m_z	-0.03000	0.12000	0.08000
2	0.49999	0.74954	0.50000	m_x,m_y,m_z	-0.03000	0.12000	0.08000
3	0.49999	0.74954	0.00000	m_x,m_y,-m_z	-0.03000	0.12000	-0.08000
4	0.50001	0.25046	0.00000	m_x,m_y,-m_z	-0.03000	0.12000	-0.08000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.74954	0.24955	0.50000	m_x,m_y,m_z	-0.14000	-0.17000
2	0.25046	0.75045	0.50000	m_x,m_y,m_z	-0.14000	-0.17000
3	0.25046	0.75045	0.00000	m_x,m_y,-m_z	-0.14000	-0.17000
4	0.74954	0.24955	0.00000	m_x,m_y,-m_z	-0.14000	-0.17000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75045	0.49999	0.50000	m_x,m_y,m_z	0.15000	0.03000	-0.08000
2	0.24955	0.50001	0.50000	m_x,m_y,m_z	0.15000	0.03000	-0.08000
3	0.24955	0.50001	0.00000	m_x,m_y,-m_z	0.15000	0.03000	0.08000
4	0.75045	0.49999	0.00000	m_x,m_y,-m_z	0.15000	0.03000	0.08000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.24982	0.25019	0.49711	m_x,m_y,m_z	-0.10000	-0.26000
2	0.75018	0.74981	0.50289	m_x,m_y,m_z	-0.10000	-0.26000
3	0.75018	0.74981	0.99711	m_x,m_y,-m_z	-0.10000	-0.26000
4	0.24982	0.25019	0.00289	m_x,m_y,-m_z	-0.10000	-0.26000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.74981	0.99963	0.49711	m_x,m_y,m_z	0.23000	0.14000	-0.11000
2	0.25019	0.00037	0.50289	m_x,m_y,m_z	0.23000	0.14000	-0.11000
3	0.25019	0.00037	0.99711	m_x,m_y,-m_z	0.23000	0.14000	0.11000
4	0.74981	0.99963	0.00289	m_x,m_y,-m_z	0.23000	0.14000	0.11000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00037	0.75018	0.49711	m_x,m_y,m_z	-0.14000	0.09000	0.11000
2	0.99963	0.24982	0.50289	m_x,m_y,m_z	-0.14000	0.09000	0.11000
3	0.99963	0.24982	0.99711	m_x,m_y,-m_z	-0.14000	0.09000	-0.11000
4	0.00037	0.75018	0.00289	m_x,m_y,-m_z	-0.14000	0.09000	-0.11000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.37139	0.68572	0.25000	m_x,m_y,0	-0.14000	-0.12000	0.00000
2	0.62861	0.31428	0.75000	m_x,m_y,0	-0.14000	-0.12000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31428	0.68567	0.25000	m_x,m_y,0	-0.14000	-0.12000	0.00000
2	0.68572	0.31433	0.75000	m_x,m_y,0	-0.14000	-0.12000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31433	0.62861	0.25000	m_x,m_y,0	-0.14000	-0.12000	0.00000
2	0.68567	0.37139	0.75000	m_x,m_y,0	-0.14000	-0.12000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu4_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31422	0.18552	0.25000	m_x,m_y,0	0.15000	0.07500	0.00000
2	0.68578	0.81448	0.75000	m_x,m_y,0	0.15000	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu4_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81448	0.12870	0.25000	m_x,m_y,0	-0.07500	0.07500	0.00000
2	0.18552	0.87130	0.75000	m_x,m_y,0	-0.07500	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu4_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87130	0.68578	0.25000	m_x,m_y,0	-0.07500	-0.15000	0.00000
2	0.12870	0.31422	0.75000	m_x,m_y,0	-0.07500	-0.15000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu5_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31438	0.12857	0.25000	m_x,m_y,0	0.15000	0.07500	0.00000
2	0.68562	0.87143	0.75000	m_x,m_y,0	0.15000	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu5_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87143	0.18581	0.25000	m_x,m_y,0	-0.07500	0.07500	0.00000
2	0.12857	0.81419	0.75000	m_x,m_y,0	-0.07500	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu5_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81419	0.68562	0.25000	m_x,m_y,0	-0.07500	-0.15000	0.00000
2	0.18581	0.31438	0.75000	m_x,m_y,0	-0.07500	-0.15000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu6_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.37143	0.18552	0.25000	m_x,m_y,0	0.15000	0.07500	0.00000
2	0.62857	0.81448	0.75000	m_x,m_y,0	0.15000	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu6_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81448	0.18591	0.25000	m_x,m_y,0	-0.07500	0.07500	0.00000
2	0.18552	0.81409	0.75000	m_x,m_y,0	-0.07500	0.07500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu6_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81409	0.62857	0.25000	m_x,m_y,0	-0.07500	-0.15000	0.00000
2	0.18591	0.37143	0.75000	m_x,m_y,0	-0.07500	-0.15000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Br1_1:

Atom	x	y	z
1	0.66668	0.83382	0.25000
2	0.33332	0.16618	0.75000

Set of atoms in the unit cell related by symmetry with the atom Br1_2:

Atom	x	y	z
1	0.16618	0.83286	0.25000
2	0.83382	0.16714	0.75000

Set of atoms in the unit cell related by symmetry with the atom Br1_3:

Atom	x	y	z
1	0.16714	0.33332	0.25000
2	0.83286	0.66668	0.75000

Set of atoms in the unit cell related by symmetry with the atom Br2:

Atom	x	y	z
1	0.66667	0.33333	0.25000
2	0.33333	0.66667	0.75000

Set of atoms in the unit cell related by symmetry with the atom F1_1:

Atom	x	y	z
1	0.50082	0.50085	0.25000
2	0.49918	0.49915	0.75000

Set of atoms in the unit cell related by symmetry with the atom F1_2:

Atom	x	y	z
1	0.49915	0.00000	0.25000
2	0.50085	0.00000	0.75000

Set of atoms in the unit cell related by symmetry with the atom F1_3:

Atom	x	y	z
1	0.00000	0.49918	0.25000
2	0.00000	0.50082	0.75000

Set of atoms in the unit cell related by symmetry with the atom F2:

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000

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

Atom	x	y	z
1	0.60111	0.39932	0.59179
2	0.39889	0.60068	0.40821
3	0.39889	0.60068	0.09179
4	0.60111	0.39932	0.90821

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

Atom	x	y	z
1	0.60068	0.20179	0.59179
2	0.39932	0.79821	0.40821
3	0.39932	0.79821	0.09179
4	0.60068	0.20179	0.90821

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

Atom	x	y	z
1	0.79821	0.39889	0.59179
2	0.20179	0.60111	0.40821
3	0.20179	0.60111	0.09179
4	0.79821	0.39889	0.90821

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

Atom	x	y	z
1	0.39890	0.10113	0.40759
2	0.60110	0.89887	0.59241
3	0.60110	0.89887	0.90759
4	0.39890	0.10113	0.09241

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

Atom	x	y	z
1	0.89887	0.29777	0.40759
2	0.10113	0.70223	0.59241
3	0.10113	0.70223	0.90759
4	0.89887	0.29777	0.09241

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

Atom	x	y	z
1	0.70223	0.60110	0.40759
2	0.29777	0.39890	0.59241
3	0.29777	0.39890	0.90759
4	0.70223	0.60110	0.09241

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

Atom	x	y	z
1	0.39919	0.29845	0.40882
2	0.60081	0.70155	0.59118
3	0.60081	0.70155	0.90882
4	0.39919	0.29845	0.09118

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

Atom	x	y	z
1	0.70155	0.10074	0.40882
2	0.29845	0.89926	0.59118
3	0.29845	0.89926	0.90882
4	0.70155	0.10074	0.09118

Set of atoms in the unit cell related by symmetry with the atom O3_3:

Atom	x	y	z
1	0.89926	0.60081	0.40882
2	0.10074	0.39919	0.59118
3	0.10074	0.39919	0.90882
4	0.89926	0.60081	0.09118

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

Atom	x	y	z
1	0.20187	0.10024	0.40823
2	0.79813	0.89976	0.59177
3	0.79813	0.89976	0.90823
4	0.20187	0.10024	0.09177

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

Atom	x	y	z
1	0.89976	0.10163	0.40823
2	0.10024	0.89837	0.59177
3	0.10024	0.89837	0.90823
4	0.89976	0.10163	0.09177

Set of atoms in the unit cell related by symmetry with the atom O4_3:

Atom	x	y	z
1	0.89837	0.79813	0.40823
2	0.10163	0.20187	0.59177
3	0.10163	0.20187	0.90823
4	0.89837	0.79813	0.09177

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.55270	0.42720	0.62800
2	0.44730	0.57280	0.37200
3	0.44730	0.57280	0.12800
4	0.55270	0.42720	0.87200

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.57280	0.12550	0.62800
2	0.42720	0.87450	0.37200
3	0.42720	0.87450	0.12800
4	0.57280	0.12550	0.87200

Set of atoms in the unit cell related by symmetry with the atom H1_3:

Atom	x	y	z
1	0.87450	0.44730	0.62800
2	0.12550	0.55270	0.37200
3	0.12550	0.55270	0.12800
4	0.87450	0.44730	0.87200

Set of atoms in the unit cell related by symmetry with the atom H2_1:

Atom	x	y	z
1	0.45020	0.07200	0.37700
2	0.54980	0.92800	0.62300
3	0.54980	0.92800	0.87700
4	0.45020	0.07200	0.12300

Set of atoms in the unit cell related by symmetry with the atom H2_2:

Atom	x	y	z
1	0.92800	0.37820	0.37700
2	0.07200	0.62180	0.62300
3	0.07200	0.62180	0.87700
4	0.92800	0.37820	0.12300

Set of atoms in the unit cell related by symmetry with the atom H2_3:

Atom	x	y	z
1	0.62180	0.54980	0.37700
2	0.37820	0.45020	0.62300
3	0.37820	0.45020	0.87700
4	0.62180	0.54980	0.12300

Set of atoms in the unit cell related by symmetry with the atom H3_1:

Atom	x	y	z
1	0.42800	0.37540	0.37500
2	0.57200	0.62460	0.62500
3	0.57200	0.62460	0.87500
4	0.42800	0.37540	0.12500

Set of atoms in the unit cell related by symmetry with the atom H3_2:

Atom	x	y	z
1	0.62460	0.05260	0.37500
2	0.37540	0.94740	0.62500
3	0.37540	0.94740	0.87500
4	0.62460	0.05260	0.12500

Set of atoms in the unit cell related by symmetry with the atom H3_3:

Atom	x	y	z
1	0.94740	0.57200	0.37500
2	0.05260	0.42800	0.62500
3	0.05260	0.42800	0.87500
4	0.94740	0.57200	0.12500

Set of atoms in the unit cell related by symmetry with the atom H4_1:

Atom	x	y	z
1	0.12430	0.05160	0.37000
2	0.87570	0.94840	0.63000
3	0.87570	0.94840	0.87000
4	0.12430	0.05160	0.13000

Set of atoms in the unit cell related by symmetry with the atom H4_2:

Atom	x	y	z
1	0.94840	0.07270	0.37000
2	0.05160	0.92730	0.63000
3	0.05160	0.92730	0.87000
4	0.94840	0.07270	0.13000

Set of atoms in the unit cell related by symmetry with the atom H4_3:

Atom	x	y	z
1	0.92730	0.87570	0.37000
2	0.07270	0.12430	0.63000
3	0.07270	0.12430	0.87000
4	0.92730	0.87570	0.13000

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.50001	0.25046	0.5	1	4	m_x,m_y,m_z	-0.03	0.12	0.08	0.16
Cu1_2	Cu	-0.25046	0.24955	0.5	1	4	m_x,m_y,m_z	-0.14	-0.17	0.0	0.16
Cu1_3	Cu	-0.24955	-0.50001	0.5	1	4	m_x,m_y,m_z	0.15	0.03	-0.08	0.16
Cu2_1	Cu	0.24982	0.25019	0.49711	1	4	m_x,m_y,m_z	-0.1	-0.26	0.0	0.23
Cu2_2	Cu	-0.25019	-0.00037	0.49711	1	4	m_x,m_y,m_z	0.23	0.14	-0.11	0.23
Cu2_3	Cu	0.00037	-0.24982	0.49711	1	4	m_x,m_y,m_z	-0.14	0.09	0.11	0.23
Cu3_1	Cu	0.37139	0.68572	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu3_2	Cu	-0.68572	-0.31433	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu3_3	Cu	0.31433	-0.37139	0.25	0.3333	2	m_x,m_y,0	-0.14	-0.12	0.0	0.13
Cu4_1	Cu	0.31422	0.18552	0.25	0.2396	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu4_2	Cu	-0.18552	0.1287	0.25	0.2396	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu4_3	Cu	-0.1287	-0.31422	0.25	0.2396	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13
Cu5_1	Cu	0.31438	0.12857	0.25	0.4274	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu5_2	Cu	-0.12857	0.18581	0.25	0.4274	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu5_3	Cu	-0.18581	-0.31438	0.25	0.4274	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13
Cu6_1	Cu	0.37143	0.18552	0.25	0.334	2	m_x,m_y,0	0.15	0.075	0.0	0.13
Cu6_2	Cu	-0.18552	0.18591	0.25	0.334	2	m_x,m_y,0	-0.075	0.075	0.0	0.13
Cu6_3	Cu	-0.18591	-0.37143	0.25	0.334	2	m_x,m_y,0	-0.075	-0.15	0.0	0.13

[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: