MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

a	b	c
1	0	0	a_p
0	2	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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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+1/2,-y+1/4,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/4 1/2 }
3	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
4	x,-y+3/4,z,+1	{ m₀₁₀ \| 0 3/4 0 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

a_s	b_s	c_s
0	0	1	a
1	0	0	b
0	1	0	c

origin shift
0	a
-1/8	b
-1/4	c

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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	x,-y,-z,+1	2₁₀₀
3	x,y,-z,+1	m₀₀₁
4	x,-y,z,+1	m₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.000000	0.000000	0.000000	4	m_x,m_y,m_z	1.72	4.21	0.0	4.55
Fe1_2	Fe	0.000000	0.500000	0.000000	4	m_x,m_y,m_z	-0.83	-0.01	0.0	0.83
Fe2_1	Fe	0.231000	0.125000	0.512600	4	m_x,m_y,m_z	-2.51	-4.15	-1.14	4.98
Fe2_2	Fe	0.769000	0.375000	0.487400	2	0,m_y,0	0.0	-4.12	0.0	4.12
Fe2_3	Fe	0.769000	0.875000	0.487400	2	0,m_y,0	0.0	-4.18	0.0	4.18

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Si1_1	Si	0.407400	0.125000	0.073400	4
Si1_2	Si	0.092600	0.375000	0.573400	2
Si1_3	Si	0.092600	0.875000	0.573400	2
Se1_1	Se	0.408200	0.125000	0.723900	4
Se1_2	Se	0.091800	0.375000	0.223900	2
Se1_3	Se	0.091800	0.875000	0.223900	2
Se2_1	Se	0.571400	0.125000	0.239900	4
Se2_2	Se	0.928600	0.375000	0.739900	2
Se2_3	Se	0.928600	0.875000	0.739900	2
Se3_1	Se	0.333200	0.008000	0.248100	4
Se3_2	Se	0.333200	0.508000	0.248100	4
Se3_3	Se	0.166800	0.492000	0.748100	4
Se3_4	Se	0.166800	0.992000	0.748100	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.72000	4.21000
2	0.50000	0.25000	0.50000	m_x,-m_y,-m_z	1.72000	-4.21000
3	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-1.72000	-4.21000
4	0.00000	0.75000	0.00000	-m_x,m_y,-m_z	-1.72000	4.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-0.83000	-0.01000
2	0.50000	0.75000	0.50000	m_x,-m_y,-m_z	-0.83000	0.01000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	0.83000	0.01000
4	0.00000	0.25000	0.00000	-m_x,m_y,-m_z	0.83000	-0.01000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.23100	0.12500	0.51260	m_x,m_y,m_z	-2.51000	-4.15000	-1.14000
2	0.73100	0.12500	0.98740	m_x,-m_y,-m_z	-2.51000	4.15000	1.14000
3	0.73100	0.62500	0.98740	-m_x,-m_y,m_z	2.51000	4.15000	-1.14000
4	0.23100	0.62500	0.51260	-m_x,m_y,-m_z	2.51000	-4.15000	1.14000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.76900	0.37500	0.48740	0,m_y,0	0.00000	-4.12000	0.00000
2	0.26900	0.87500	0.01260	0,-m_y,0	0.00000	4.12000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.76900	0.87500	0.48740	0,m_y,0	0.00000	-4.18000	0.00000
2	0.26900	0.37500	0.01260	0,-m_y,0	0.00000	4.18000	0.00000

Atom	x	y	z
1	0.40740	0.12500	0.07340
2	0.90740	0.12500	0.42660
3	0.90740	0.62500	0.42660
4	0.40740	0.62500	0.07340

Atom	x	y	z
1	0.09260	0.37500	0.57340
2	0.59260	0.87500	0.92660

Atom	x	y	z
1	0.09260	0.87500	0.57340
2	0.59260	0.37500	0.92660

Atom	x	y	z
1	0.40820	0.12500	0.72390
2	0.90820	0.12500	0.77610
3	0.90820	0.62500	0.77610
4	0.40820	0.62500	0.72390

Atom	x	y	z
1	0.09180	0.37500	0.22390
2	0.59180	0.87500	0.27610

Atom	x	y	z
1	0.09180	0.87500	0.22390
2	0.59180	0.37500	0.27610

Atom	x	y	z
1	0.57140	0.12500	0.23990
2	0.07140	0.12500	0.26010
3	0.07140	0.62500	0.26010
4	0.57140	0.62500	0.23990

Atom	x	y	z
1	0.92860	0.37500	0.73990
2	0.42860	0.87500	0.76010

Atom	x	y	z
1	0.92860	0.87500	0.73990
2	0.42860	0.37500	0.76010

Atom	x	y	z
1	0.33320	0.00800	0.24810
2	0.83320	0.24200	0.25190
3	0.83320	0.50800	0.25190
4	0.33320	0.74200	0.24810

Atom	x	y	z
1	0.33320	0.50800	0.24810
2	0.83320	0.74200	0.25190
3	0.83320	0.00800	0.25190
4	0.33320	0.24200	0.24810

Atom	x	y	z
1	0.16680	0.49200	0.74810
2	0.66680	0.75800	0.75190
3	0.66680	0.99200	0.75190
4	0.16680	0.25800	0.74810

Atom	x	y	z
1	0.16680	0.99200	0.74810
2	0.66680	0.25800	0.75190
3	0.66680	0.49200	0.75190
4	0.16680	0.75800	0.74810

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.000000	0.000000	0.000000	4	m_x,m_y,m_z	1.72	4.21	0.0	4.55
Fe1_2	Fe	0.000000	0.500000	0.000000	4	m_x,m_y,m_z	-0.83	-0.01	0.0	0.83
Fe2_1	Fe	0.231000	0.125000	0.512600	4	m_x,m_y,m_z	-2.51	-4.15	-1.14	4.98
Fe2_2	Fe	0.769000	0.375000	0.487400	2	0,m_y,0	0.0	-4.12	0.0	4.12
Fe2_3	Fe	0.769000	0.875000	0.487400	2	0,m_y,0	0.0	-4.18	0.0	4.18

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.72000	4.21000
2	0.50000	0.25000	0.50000	m_x,-m_y,-m_z	1.72000	-4.21000
3	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-1.72000	-4.21000
4	0.00000	0.75000	0.00000	-m_x,m_y,-m_z	-1.72000	4.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-0.83000	-0.01000
2	0.50000	0.75000	0.50000	m_x,-m_y,-m_z	-0.83000	0.01000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	0.83000	0.01000
4	0.00000	0.25000	0.00000	-m_x,m_y,-m_z	0.83000	-0.01000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.23100	0.12500	0.51260	m_x,m_y,m_z	-2.51000	-4.15000	-1.14000
2	0.73100	0.12500	0.98740	m_x,-m_y,-m_z	-2.51000	4.15000	1.14000
3	0.73100	0.62500	0.98740	-m_x,-m_y,m_z	2.51000	4.15000	-1.14000
4	0.23100	0.62500	0.51260	-m_x,m_y,-m_z	2.51000	-4.15000	1.14000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.76900	0.37500	0.48740	0,m_y,0	0.00000	-4.12000	0.00000
2	0.26900	0.87500	0.01260	0,-m_y,0	0.00000	4.12000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.76900	0.87500	0.48740	0,m_y,0	0.00000	-4.18000	0.00000
2	0.26900	0.37500	0.01260	0,-m_y,0	0.00000	4.18000	0.00000

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM1+	1	1		primary	3
mY1	2	2	special	primary	5
mGM3-	1	1		secondary	3	no

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

Fe₂SiSe₄ (#2.119)

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

Fe2SiSe4 (#2.119)

Fe₂SiSe₄ (#2.119)