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,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
(0,0,1/2)' + set click here to show and hide
4	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
5	-y,x-y,z+1/2,-1	{ 3'⁺₀₀₁ \| 0 0 1/2 }
6	-x+y,-x,z+1/2,-1	{ 3'^-₀₀₁ \| 0 0 1/2 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
1' + set click here to show and hide
4	x,y,z,-1	1'
5	-y,x-y,z,-1	3'⁺₀₀₁
6	-x+y,-x,z,-1	3'^-₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.33333	0.00000	0.12500	6	m_x,m_y,m_z	2.	0.0	0.0	2.00
Fe1_2	Fe	0.33333	0.00000	0.37500	6	m_x,m_y,m_z	1.1547	2.3094	0.0	2.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1_1	K	0.33333	0.00000	0.25000	6
K1_2	K	0.33333	0.00000	0.50000	6
P1_1	P	0.33333	0.33333	0.17710	6
P1_2	P	0.66666	0.33333	0.07290	2
P1_3	P	0.33333	0.33333	0.42710	6
P1_4	P	0.66666	0.33333	0.32290	2
P1_5	P	0.33333	0.66666	0.07290	2
P1_6	P	0.33333	0.66666	0.32290	2
P1_7	P	0.00000	0.00000	0.07290	2
P1_8	P	0.00000	0.00000	0.32290	2
F1_1	F	0.33333	0.33333	0.23258	6
F1_2	F	0.66666	0.33333	0.01743	2
F1_3	F	0.33333	0.33333	0.48257	6
F1_4	F	0.66666	0.33333	0.26742	2
F1_5	F	0.33333	0.66666	0.01743	2
F1_6	F	0.33333	0.66666	0.26742	2
F1_7	F	0.00000	0.00000	0.01743	2
F1_8	F	0.00000	0.00000	0.26742	2
O1_1	O	0.15666	0.29067	0.16962	6
O1_2	O	0.04266	0.53266	0.16962	6
O1_3	O	0.80067	0.17667	0.16962	6
O1_4	O	0.51000	0.70933	0.08037	6
O1_5	O	0.62400	0.46734	0.08037	6
O1_6	O	0.86599	0.82333	0.08037	6
O1_7	O	0.15666	0.29067	0.41963	6
O1_8	O	0.04266	0.53266	0.41963	6
O1_9	O	0.80067	0.17667	0.41963	6
O1_10	O	0.51000	0.70933	0.33038	6
O1_11	O	0.62400	0.46734	0.33038	6
O1_12	O	0.86599	0.82333	0.33038	6

[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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.12500	m_x,m_y,m_z	2.00000	0.00000	0.00000
2	0.00000	0.33333	0.12500	-m_y,m_x-m_y,m_z	0.00000	2.00000	0.00000
3	0.66667	0.66667	0.12500	-m_x+m_y,-m_x,m_z	-2.00000	-2.00000	0.00000
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.00000	0.62500	-m_x,-m_y,-m_z	-2.00000	0.00000	0.00000
5	0.00000	0.33333	0.62500	m_y,-m_x+m_y,-m_z	0.00000	-2.00000	0.00000
6	0.66667	0.66667	0.62500	m_x-m_y,m_x,-m_z	2.00000	2.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.37500	m_x,m_y,m_z	1.15470	2.30940	0.00000
2	0.00000	0.33333	0.37500	-m_y,m_x-m_y,m_z	-2.30940	-1.15470	0.00000
3	0.66667	0.66667	0.37500	-m_x+m_y,-m_x,m_z	1.15470	-1.15470	0.00000
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.00000	0.87500	-m_x,-m_y,-m_z	-1.15470	-2.30940	0.00000
5	0.00000	0.33333	0.87500	m_y,-m_x+m_y,-m_z	2.30940	1.15470	0.00000
6	0.66667	0.66667	0.87500	m_x-m_y,m_x,-m_z	-1.15470	1.15470	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom K1_1:

Atom	x	y	z
1	0.33333	0.00000	0.25000
2	0.00000	0.33333	0.25000
3	0.66667	0.66667	0.25000
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.00000	0.75000
5	0.00000	0.33333	0.75000
6	0.66667	0.66667	0.75000

Set of atoms in the unit cell related by symmetry with the atom K1_2:

Atom	x	y	z
1	0.33333	0.00000	0.50000
2	0.00000	0.33333	0.50000
3	0.66667	0.66667	0.50000
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.00000	0.00000
5	0.00000	0.33333	0.00000
6	0.66667	0.66667	0.00000

Set of atoms in the unit cell related by symmetry with the atom P1_1:

Atom	x	y	z
1	0.33333	0.33333	0.17710
2	0.66667	0.00000	0.17710
3	0.00000	0.66667	0.17710
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.33333	0.67710
5	0.66667	0.00000	0.67710
6	0.00000	0.66667	0.67710

Set of atoms in the unit cell related by symmetry with the atom P1_2:

Atom	x	y	z
1	0.66666	0.33333	0.07290
(0,0,1/2)' + set click here to show and hide
2	0.66666	0.33333	0.57290

Set of atoms in the unit cell related by symmetry with the atom P1_3:

Atom	x	y	z
1	0.33333	0.33333	0.42710
2	0.66667	0.00000	0.42710
3	0.00000	0.66667	0.42710
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.33333	0.92710
5	0.66667	0.00000	0.92710
6	0.00000	0.66667	0.92710

Set of atoms in the unit cell related by symmetry with the atom P1_4:

Atom	x	y	z
1	0.66666	0.33333	0.32290
(0,0,1/2)' + set click here to show and hide
2	0.66666	0.33333	0.82290

Set of atoms in the unit cell related by symmetry with the atom P1_5:

Atom	x	y	z
1	0.33333	0.66666	0.07290
(0,0,1/2)' + set click here to show and hide
2	0.33333	0.66666	0.57290

Set of atoms in the unit cell related by symmetry with the atom P1_6:

Atom	x	y	z
1	0.33333	0.66666	0.32290
(0,0,1/2)' + set click here to show and hide
2	0.33333	0.66666	0.82290

Set of atoms in the unit cell related by symmetry with the atom P1_7:

Atom	x	y	z
1	0.00000	0.00000	0.07290
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.57290

Set of atoms in the unit cell related by symmetry with the atom P1_8:

Atom	x	y	z
1	0.00000	0.00000	0.32290
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.82290

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

Atom	x	y	z
1	0.33333	0.33333	0.23258
2	0.66667	0.00000	0.23258
3	0.00000	0.66667	0.23258
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.33333	0.73258
5	0.66667	0.00000	0.73258
6	0.00000	0.66667	0.73258

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

Atom	x	y	z
1	0.66666	0.33333	0.01743
(0,0,1/2)' + set click here to show and hide
2	0.66666	0.33333	0.51743

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

Atom	x	y	z
1	0.33333	0.33333	0.48257
2	0.66667	0.00000	0.48257
3	0.00000	0.66667	0.48257
(0,0,1/2)' + set click here to show and hide
4	0.33333	0.33333	0.98257
5	0.66667	0.00000	0.98257
6	0.00000	0.66667	0.98257

Set of atoms in the unit cell related by symmetry with the atom F1_4:

Atom	x	y	z
1	0.66666	0.33333	0.26742
(0,0,1/2)' + set click here to show and hide
2	0.66666	0.33333	0.76742

Set of atoms in the unit cell related by symmetry with the atom F1_5:

Atom	x	y	z
1	0.33333	0.66666	0.01743
(0,0,1/2)' + set click here to show and hide
2	0.33333	0.66666	0.51743

Set of atoms in the unit cell related by symmetry with the atom F1_6:

Atom	x	y	z
1	0.33333	0.66666	0.26742
(0,0,1/2)' + set click here to show and hide
2	0.33333	0.66666	0.76742

Set of atoms in the unit cell related by symmetry with the atom F1_7:

Atom	x	y	z
1	0.00000	0.00000	0.01743
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.51743

Set of atoms in the unit cell related by symmetry with the atom F1_8:

Atom	x	y	z
1	0.00000	0.00000	0.26742
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.76742

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

Atom	x	y	z
1	0.15666	0.29067	0.16962
2	0.70933	0.86599	0.16962
3	0.13401	0.84334	0.16962
(0,0,1/2)' + set click here to show and hide
4	0.15666	0.29067	0.66962
5	0.70933	0.86599	0.66962
6	0.13401	0.84334	0.66962

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

Atom	x	y	z
1	0.04266	0.53266	0.16962
2	0.46734	0.51000	0.16962
3	0.49000	0.95734	0.16962
(0,0,1/2)' + set click here to show and hide
4	0.04266	0.53266	0.66962
5	0.46734	0.51000	0.66962
6	0.49000	0.95734	0.66962

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

Atom	x	y	z
1	0.80067	0.17667	0.16962
2	0.82333	0.62400	0.16962
3	0.37600	0.19933	0.16962
(0,0,1/2)' + set click here to show and hide
4	0.80067	0.17667	0.66962
5	0.82333	0.62400	0.66962
6	0.37600	0.19933	0.66962

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.51000	0.70933	0.08037
2	0.29067	0.80067	0.08037
3	0.19933	0.49000	0.08037
(0,0,1/2)' + set click here to show and hide
4	0.51000	0.70933	0.58037
5	0.29067	0.80067	0.58037
6	0.19933	0.49000	0.58037

Set of atoms in the unit cell related by symmetry with the atom O1_5:

Atom	x	y	z
1	0.62400	0.46734	0.08037
2	0.53266	0.15666	0.08037
3	0.84334	0.37600	0.08037
(0,0,1/2)' + set click here to show and hide
4	0.62400	0.46734	0.58037
5	0.53266	0.15666	0.58037
6	0.84334	0.37600	0.58037

Set of atoms in the unit cell related by symmetry with the atom O1_6:

Atom	x	y	z
1	0.86599	0.82333	0.08037
2	0.17667	0.04266	0.08037
3	0.95734	0.13401	0.08037
(0,0,1/2)' + set click here to show and hide
4	0.86599	0.82333	0.58037
5	0.17667	0.04266	0.58037
6	0.95734	0.13401	0.58037

Set of atoms in the unit cell related by symmetry with the atom O1_7:

Atom	x	y	z
1	0.15666	0.29067	0.41963
2	0.70933	0.86599	0.41963
3	0.13401	0.84334	0.41963
(0,0,1/2)' + set click here to show and hide
4	0.15666	0.29067	0.91963
5	0.70933	0.86599	0.91963
6	0.13401	0.84334	0.91963

Set of atoms in the unit cell related by symmetry with the atom O1_8:

Atom	x	y	z
1	0.04266	0.53266	0.41963
2	0.46734	0.51000	0.41963
3	0.49000	0.95734	0.41963
(0,0,1/2)' + set click here to show and hide
4	0.04266	0.53266	0.91963
5	0.46734	0.51000	0.91963
6	0.49000	0.95734	0.91963

Set of atoms in the unit cell related by symmetry with the atom O1_9:

Atom	x	y	z
1	0.80067	0.17667	0.41963
2	0.82333	0.62400	0.41963
3	0.37600	0.19933	0.41963
(0,0,1/2)' + set click here to show and hide
4	0.80067	0.17667	0.91963
5	0.82333	0.62400	0.91963
6	0.37600	0.19933	0.91963

Set of atoms in the unit cell related by symmetry with the atom O1_10:

Atom	x	y	z
1	0.51000	0.70933	0.33038
2	0.29067	0.80067	0.33038
3	0.19933	0.49000	0.33038
(0,0,1/2)' + set click here to show and hide
4	0.51000	0.70933	0.83038
5	0.29067	0.80067	0.83038
6	0.19933	0.49000	0.83038

Set of atoms in the unit cell related by symmetry with the atom O1_11:

Atom	x	y	z
1	0.62400	0.46734	0.33038
2	0.53266	0.15666	0.33038
3	0.84334	0.37600	0.33038
(0,0,1/2)' + set click here to show and hide
4	0.62400	0.46734	0.83038
5	0.53266	0.15666	0.83038
6	0.84334	0.37600	0.83038

Set of atoms in the unit cell related by symmetry with the atom O1_12:

Atom	x	y	z
1	0.86599	0.82333	0.33038
2	0.17667	0.04266	0.33038
3	0.95734	0.13401	0.33038
(0,0,1/2)' + set click here to show and hide
4	0.86599	0.82333	0.83038
5	0.17667	0.04266	0.83038
6	0.95734	0.13401	0.83038

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.33333	0.00000	0.12500	6	m_x,m_y,m_z	2.	0.0	0.0	2.00
Fe1_2	Fe	0.33333	0.00000	0.37500	6	m_x,m_y,m_z	1.1547	2.3094	0.0	2.00

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mP2P3	4	2	special	primary	2
mDT1(3k1)	2	1	general	secondary	2	no
mP2P3(5k1)	4	2	special	secondary	2	no

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

KFe(PO₃F)₂ (#1.669)

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

KFe(PO3F)2 (#1.669)

KFe(PO₃F)₂ (#1.669)