Brahim 2015

Sr2CoTeO6

RT
Tesis
014
5.6437 5.6096 7.9271 90.00  90.059  90.00
6
Te    1    2a    0.0000   0.0000   0.0000
Co    1    2b    0.0000   0.0000   0.5000
Sr    1    4e    0.4999   0.0066   0.2493
O     1    4e    0.9499   0.0028   0.7376
O     2    4e    0.2751   0.2452   0.9721
O     3    4e    0.7536   0.2727   0.0224


RT
# no standard
14
5.6434   5.6091   7.9271   90.000   89.950   90.000
6
Te  1    2a     0.00000     0.00000     0.00000
Co  1    2b     0.00000     0.00000     0.50000
Sr  1    4e    -0.00003     0.50030     0.24920
O   1    4e    -0.74600     0.22850    -0.02380
O   2    4e    -0.45030     0.50080    -0.26040
O   3    4e    -0.22940     0.25180     0.02670


P 1 21/n 1 [cell choice 2] -> P 1 21/c 1 [cell choice 1]

# standard
14
7.9271 5.6091 9.7289 90.00 144.62 90.00
6
Te	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
Sr	1	4e	0.249230	0.500300	0.000030
O	1	4e	0.722200	0.228500	0.746000
O	2	4e	0.189900	0.500800	0.450300
O	3	4e	0.256100	0.251800	0.229400



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% AMPLIMODES   #1

- parent phase: from the previous example
- RT phase, from the paper



Symmetry mode analysis
High symmetry structure
Setting used: FM-3M
Transformation Matrix: a,b,c
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Te	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.254100	0.000000	0.000000
Low symmetry structure
Setting used: P 1 21/n 1
Transformation Matrix: c,b,-a-c
14
5.6334   5.6091   7.9271   90.000   89.950   90.000
6
Sr	1	4e	-0.000030	0.500300	0.249200
Co	1	2b	0.000000	0.000000	0.500000
Te	1	2a	0.000000	0.000000	0.000000
O	1	4e	-0.746000	0.228500	-0.023800
O	2	4e	-0.450300	0.500800	-0.260400
O	3	4e	-0.229400	0.251800	0.026700
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
8.087500 5.718726 9.905124 90.000000 144.735626 90.000000
6
Te	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
Sr	1	4e	0.250000	0.500000	0.000000
O	11	4e	0.745900	0.254100	0.745900
O	11_2	4e	0.254100	0.500000	0.500000
O	11_3	4e	0.254100	0.254100	0.254100
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Te1	(0.000000,0.000000,0.000000)	Te1	(0.000000,0.000000,0.000000)
2b	(1/2,0,0)	Co1	(0.000000,0.000000,0.500000)	Co1	(0.000000,0.000000,0.500000)
4e	(x,y,z)	Sr1	(0.000000,0.500000,0.250000)	Sr1	(0.000000,0.500300,0.249230)
4e	(x,y,z)	O11	(-0.745900,0.254100,0.000000)	O1	(-0.746000,0.228500,-0.023800)
4e	(x,y,z)	O11_2	(-0.500000,0.500000,-0.245900)	O2	(-0.450300,0.500800,-0.260400)
4e	(x,y,z)	O11_3	(-0.254100,0.254100,0.000000)	O3	(-0.229400,0.251800,0.026700)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Te1	0.0000	0.0000	0.0000	0.0000
2b	(1/2,0,0)	Co1	0.0000	0.0000	0.0000	0.0000
4e	(x,y,z)	Sr1	0.0000	0.0003	-0.0008	0.0065
4e	(x,y,z)	O11	-0.0001	-0.0256	-0.0238	0.2418
4e	(x,y,z)	O11_2	0.0497	0.0008	-0.0145	0.3075
4e	(x,y,z)	O11_3	0.0247	-0.0023	0.0267	0.2584

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.3075 Å
Total distortion amplitude: 0.9377 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2) X2+(1) X3+(1) X5+(2)
Sr1	8c	GM5+(2) X5+(1)

Summary of Amplitudes
Warning: Amplitudes are given for modes normalized within the primitive unit cell of the distorted structure. Under this normalization, mode amplitudes in distorted structures with different multiplication of their primitive unit cell are not directly comparable.

K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.3815
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0175
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	0.8104
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.0226
(0,1,0)	X2+	(0,a,0)	P4_2/mnm (136)	1	0.0074
(0,1,0)	X3+	(0,a,0)	P4/mnc (128)	1	0.2739
(0,1,0)	X5+	(a,a,0,0,a,-a)	Pnnm (58)	3	0.0346

Global distortion: 0.9377 Å





%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% AMPLIMODES   #2

- parent phase: from the paper
- RT phase, from the paper


225
7.9209 7.9209 7.9209 90.00000 90.00000 90.00000
4
Te	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.247100	0.000000	0.000000



Symmetry mode analysis
High symmetry structure
Setting used: FM-3M
Transformation Matrix: a,b,c
225
7.9209 7.9209 7.9209 90.00000 90.00000 90.00000
4
Te	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.247100	0.000000	0.000000
Low symmetry structure
Setting used: P 1 21/n 1
Transformation Matrix: c,b,-a-c
14
5.6434   5.6091   7.9271   90.000   89.950   90.000
6
Sr	1	4e	-0.000030	0.500300	0.249200
Co	1	2b	0.000000	0.000000	0.500000
Te	1	2a	0.000000	0.000000	0.000000
O	1	4e	-0.746000	0.228500	-0.023800
O	2	4e	-0.450300	0.500800	-0.260400
O	3	4e	-0.229400	0.251800	0.026700
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
7.920900 5.600922 9.701081 90.000000 144.735611 90.000000
6
Te	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
Sr	1	4e	0.250000	0.500000	0.000000
O	11	4e	0.752900	0.247100	0.752900
O	11_2	4e	0.247100	0.500000	0.500000
O	11_3	4e	0.247100	0.247100	0.247100
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Te1	(0.000000,0.000000,0.000000)	Te1	(0.000000,0.000000,0.000000)
2b	(1/2,0,0)	Co1	(0.000000,0.000000,0.500000)	Co1	(0.000000,0.000000,0.500000)
4e	(x,y,z)	Sr1	(0.000000,0.500000,0.250000)	Sr1	(0.000000,0.500300,0.249230)
4e	(x,y,z)	O11	(-0.752900,0.247100,0.000000)	O1	(-0.746000,0.228500,-0.023800)
4e	(x,y,z)	O11_2	(-0.500000,0.500000,-0.252900)	O2	(-0.450300,0.500800,-0.260400)
4e	(x,y,z)	O11_3	(-0.247100,0.247100,0.000000)	O3	(-0.229400,0.251800,0.026700)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Te1	0.0000	0.0000	0.0000	0.0000
2b	(1/2,0,0)	Co1	0.0000	0.0000	0.0000	0.0000
4e	(x,y,z)	Sr1	0.0000	0.0003	-0.0008	0.0063
4e	(x,y,z)	O11	0.0069	-0.0186	-0.0238	0.2188
4e	(x,y,z)	O11_2	0.0497	0.0008	-0.0075	0.2847
4e	(x,y,z)	O11_3	0.0177	0.0047	0.0267	0.2350

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.2847 Å
Total distortion amplitude: 0.8584 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2) X2+(1) X3+(1) X5+(2)
Sr1	8c	GM5+(2) X5+(1)

Summary of Amplitudes
Warning: Amplitudes are given for modes normalized within the primitive unit cell of the distorted structure. Under this normalization, mode amplitudes in distorted structures with different multiplication of their primitive unit cell are not directly comparable.

K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.1816
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0171
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	0.7937
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.0221
(0,1,0)	X2+	(0,a,0)	P4_2/mnm (136)	1	0.0073
(0,1,0)	X3+	(0,a,0)	P4/mnc (128)	1	0.2683
(0,1,0)	X5+	(a,a,0,0,a,-a)	Pnnm (58)	3	0.0339

Global distortion: 0.8584 Å

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Ejercicio #1

Faik 2008

Sr2ScSbO6


430 K
# no standard
12
5.7021   5.6861   8.0293   90.000   90.040   90.000
5
Sb  1    2d     0.00000     0.00000     0.50000
Sc  1    2a     0.00000     0.00000     0.00000
Sr  1    4i     0.49930     0.00000     0.25210
O   1    4i    -0.04840     0.00000     0.24390
O   2    8j     0.24290     0.24410     0.02530


EQUIVSTRU to take the Sb to the origin

12
5.7021 5.6861 8.0293 90.00 90.04 90.00
5
Sb	1	2a	0.000000	0.000000	 0.000000
Sc	1	2c	0.000000	0.000000	-0.500000
Sr	1	4i	0.499300	0.000000	-0.247900
O	1	4i	-0.048400	0.000000	-0.256100
O	2	8j	0.242900	0.244100	-0.474700


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Symmetry mode analysis
High symmetry structure
Setting used: FM-3M
Transformation Matrix: a,b,c
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sb	1	4a	0.000000	0.000000	0.000000
Sc	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.254100	0.000000	0.000000
Low symmetry structure
Setting used: I 1 2/m 1
Transformation Matrix: -a-c,b,a
12
5.7021 5.6861 8.0293 90.00 90.04 90.00
5
Sb	1	2a	0.000000	0.000000	0.000000
Sc	1	2c	0.000000	0.000000	-0.500000
Sr	1	4i	0.499300	0.000000	-0.247900
O	1	4i	-0.048400	0.000000	-0.256100
O	2	8j	0.242900	0.244100	-0.474700
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
012
9.905124 5.718726 5.718726 90.000000 125.264389 90.000000
5
Sb	1	2a	0.000000	0.000000	0.000000
Sc	1	2d	0.500000	0.000000	0.500000
Sr	1	4i	0.750000	0.500000	0.750000
O	11	8j	0.000000	0.254100	0.254100
O	11_2	4i	0.745900	0.000000	0.745900
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Sb1	(0.000000,0.000000,0.000000)	Sb1	(0.000000,0.000000,0.000000)
2d	(0,1/2,1/2)	Sc1	(0.000000,0.000000,-0.500000)	Sc1	(0.000000,0.000000,-0.500000)
4i	(x,0,z)	Sr1	(0.000000,0.500000,-0.750000)	Sr1	(-0.000700,0.500000,-0.747900)
8j	(x,y,z)	O11	(0.254100,0.254100,0.000000)	O2	(0.257100,0.255900,-0.025300)
4i	(x,0,z)	O11_2	(0.000000,0.000000,-0.745900)	O1	(0.048400,0.000000,-0.743900)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Sb1	0.0000	0.0000	0.0000	0.0000
2d	(0,1/2,1/2)	Sc1	0.0000	0.0000	0.0000	0.0000
4i	(x,0,z)	Sr1	-0.0007	0.0000	0.0021	0.0174
8j	(x,y,z)	O11	0.0030	0.0018	-0.0253	0.2056
4i	(x,0,z)	O11_2	0.0484	0.0000	0.0020	0.2773

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.2773 Å
Total distortion amplitude: 0.5688 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2)
Sr1	8c	GM5+(2)
Note: The primary mode is written in bold letters

Summary of Amplitudes
K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.0449
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0037
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	0.5662
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.0294

Global distortion: 0.5687 Å


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




615 K
# standard
87
5.6929   5.6929   8.0641   90.000   90.000   90.000
5
Sb  1    2a     0.00000     0.00000     0.50000
Sc  1    2b     0.00000     0.00000     0.00000
Sr  1    4d     0.00000     0.50000     0.25000
O   1    4e     0.00000     0.00000     0.24550
O   2    8h     0.27700     0.21250     0.00000


Take the Sb to the origin

87
5.6929 5.6929 8.0641 90.00 90.00 90.00
5
Sb	1	2a	0.000000	0.000000	0.000000
Sc	1	2b	0.000000	0.000000	0.500000
Sr	1	4d	-0.500000	0.000000	0.250000
O	1	4e	0.000000	0.000000	0.254500
O	2	8h	-0.212500	-0.277000	0.500000



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Symmetry mode analysis
High symmetry structure
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sb	1	4a	0.000000	0.000000	0.000000
Sc	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.254100	0.000000	0.000000
Low symmetry structure
87
5.6929 5.6929 8.0641 90.00 90.00 90.00
5
Sr	1	4d	-0.500000	0.000000	0.250000
Sb	1	2a	0.000000	0.000000	0.000000
Sc	1	2b	0.000000	0.000000	0.500000
O	1	4e	0.000000	0.000000	0.254500
O	2	8h	-0.212500	-0.277000	0.500000
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
087
5.718712 5.718712 8.087481 90.000000 90.000000 90.000000
5
Sb	1	2a	0.000000	0.000000	0.000000
Sc	1	2b	0.000000	0.000000	0.500000
Sr	1	4d	0.000000	0.500000	0.250000
O	11	8h	0.254100	0.254100	0.000000
O	11_2	4e	0.000000	0.000000	0.254100
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Sb1	(0.000000,0.000000,0.000000)	Sb1	(0.000000,0.000000,0.000000)
2b	(0,0,1/2)	Sc1	(0.000000,0.000000,0.500000)	Sc1	(0.000000,0.000000,0.500000)
4d	(0,1/2,1/4)	Sr1	(0.000000,0.500000,0.250000)	Sr1	(0.000000,0.500000,0.250000)
8h	(x,y,0)	O11	(0.254100,0.254100,0.000000)	O2	(0.287500,0.223000,0.000000)
4e	(0,0,z)	O11_2	(0.000000,0.000000,0.254100)	O1	(0.000000,0.000000,0.254500)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Sb1	0.0000	0.0000	0.0000	0.0000
2b	(0,0,1/2)	Sc1	0.0000	0.0000	0.0000	0.0000
4d	(0,1/2,1/4)	Sr1	0.0000	0.0000	0.0000	0.0000
8h	(x,y,0)	O11	0.0334	-0.0311	0.0000	0.2610
4e	(0,0,z)	O11_2	0.0000	0.0000	0.0004	0.0032

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.2610 Å
Total distortion amplitude: 0.5220 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1)
Note: The primary mode is written in bold letters

Summary of Amplitudes
K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.0178
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0070
(0,0,0)	GM4+	(0,0,a)	I4/m (87)	1	0.5216

Global distortion: 0.5220 Å





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Ejercicio #2

Brahim 2015

La2CoMnO6


RT
# no standard
014
5.5251   5.4875   7.7786   90.000   89.940   90.000
6
Mn  1    2a     0.00000     0.00000     0.00000
Co  1    2b     0.00000     0.00000     0.50000
La  1    4e    -0.00660     0.46450     0.74990
O   1    4e    -0.27710     0.21680    -0.03620
O   2    4e    -0.79820     0.29420     0.04000
O   3    4e     0.07530     0.01280     0.75800


P 1 21/n 1 [ cell choice 2 ]	P=-a-c,b,a		P-1=c,b,-a-c  ->  P 1 21/c 1 [ cell choice 1 ]	a,b,c	a,b,c

014
7.7786 5.4875 9.5459 90.00 144.63 90.00
6
Mn	1	2a	0.000000	0.000000	 0.000000
Co	1	2b	0.500000	0.000000	 0.000000
La	1	4e	0.756500	0.464500	 0.006600
O	1	4e	0.240900	0.216800	 0.277100
O	2	4e	0.838200	0.294200	 0.798200
O	3	4e	0.682700	0.012800	-0.075300


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Symmetry mode analysis
High symmetry structure
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Mn	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
La	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.254100	0.000000	0.000000
Low symmetry structure
014
7.7786 5.4875 9.5459 90.00 144.63 90.00
6
Mn	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
La	1	4e	0.756500	0.464500	0.006600
O	1	4e	0.240900	0.216800	0.277100
O	2	4e	0.838200	0.294200	0.798200
O	3	4e	0.682700	0.012800	-0.075300
Transformation matrix
[     0   1/2  -1/2 ] [      0]
[     0   1/2   1/2 ] [      0]
[     1     0    -1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
8.087481 5.718712 9.905100 90.000000 144.735611 90.000000
6
Mn	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
La	1	4e	0.250000	0.500000	0.000000
O	11	4e	0.745900	0.254100	0.745900
O	11_2	4e	0.254100	0.500000	0.500000
O	11_3	4e	0.254100	0.254100	0.254100
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Mn1	(0.000000,0.000000,0.000000)	Mn1	(0.000000,0.000000,0.000000)
2b	(1/2,0,0)	Co1	(0.500000,0.000000,0.000000)	Co1	(0.500000,0.000000,0.000000)
4e	(x,y,z)	La1	(0.250000,0.500000,0.000000)	La1	(0.243500,0.535500,0.993400)
4e	(x,y,z)	O11	(0.745900,0.254100,0.745900)	O2	(0.838200,0.294200,0.798200)
4e	(x,y,z)	O11_2	(0.254100,0.500000,0.500000)	O3	(0.317300,0.512800,0.575300)
4e	(x,y,z)	O11_3	(0.254100,0.254100,0.254100)	O1	(0.240900,0.216800,0.277100)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Mn1	0.0000	0.0000	0.0000	0.0000
2b	(1/2,0,0)	Co1	0.0000	0.0000	0.0000	0.0000
4e	(x,y,z)	La1	-0.0065	0.0355	-0.0066	0.2065
4e	(x,y,z)	O11	0.0923	0.0401	0.0523	0.4967
4e	(x,y,z)	O11_2	0.0632	0.0128	0.0753	0.4476
4e	(x,y,z)	O11_3	-0.0132	-0.0373	0.0230	0.3854

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.4967 Å
Total distortion amplitude: 1.5978 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2) X2+(1) X3+(1) X5+(2)
La1	8c	GM5+(2) X5+(1)

Summary of Amplitudes
Warning: Amplitudes are given for modes normalized within the primitive unit cell of the distorted structure. Under this normalization, mode amplitudes in distorted structures with different multiplication of their primitive unit cell are not directly comparable.

K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.2367
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0723
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	1.2253
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.1986
(0,1,0)	X2+	(0,a,0)	P4_2/mnm (136)	1	0.0120
(0,1,0)	X3+	(0,a,0)	P4/mnc (128)	1	0.8732
(0,1,0)	X5+	(a,a,0,0,a,-a)	Pnnm (58)	3	0.4338

Global distortion: 1.5978 Å


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The same thing, but with the data from the paper, and non-standard

225
7.9200 7.9200 7.9200 90.00000 90.00000 90.00000
4
Mn	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
La	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.257100	0.000000	0.000000



014
5.5251   5.4875   7.7786   90.000   89.940   90.000
6
Mn  1    2a     0.00000     0.00000     0.00000
Co  1    2b     0.00000     0.00000     0.50000
La  1    4e    -0.00660     0.46450     0.74990
O   1    4e    -0.27710     0.21680    -0.03620
O   2    4e    -0.79820     0.29420     0.04000
O   3    4e     0.07530     0.01280     0.75800



Symmetry mode analysis
High symmetry structure
Setting used: FM-3M
Transformation Matrix: a,b,c
225
7.9200 7.9200 7.9200 90.00000 90.00000 90.00000
4
Mn	1	4a	0.000000	0.000000	0.000000
Co	1	4b	0.500000	0.500000	0.500000
La	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.257100	0.000000	0.000000
Low symmetry structure
Setting used: P 1 21/n 1
Transformation Matrix: c,b,-a-c
014
5.5251   5.4875   7.7786   90.000   89.940   90.000
6
Mn	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.000000	0.000000	0.500000
La	1	4e	-0.006600	0.464500	0.749900
O	1	4e	-0.277100	0.216800	-0.036200
O	2	4e	-0.798200	0.294200	0.040000
O	3	4e	0.075300	0.012800	0.758000
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
7.920000 5.600286 9.699980 90.000000 144.735611 90.000000
6
Mn	1	2a	0.000000	0.000000	0.000000
Co	1	2b	0.500000	0.000000	0.000000
La	1	4e	0.250000	0.500000	0.000000
O	11	4e	0.742900	0.257100	0.742900
O	11_2	4e	0.257100	0.500000	0.500000
O	11_3	4e	0.257100	0.257100	0.257100
Atom pairings and distances
Atom Mappings
WP	Atom	Reference Struc.	Atom	Low Sym Struc.
2a	(0,0,0)	Mn1	(0.000000,0.000000,0.000000)	Mn1	(0.000000,0.000000,0.000000)
2b	(1/2,0,0)	Co1	(0.000000,0.000000,0.500000)	Co1	(0.000000,0.000000,0.500000)
4e	(x,y,z)	La1	(0.000000,0.500000,0.250000)	La1	(-0.993400,0.535500,-0.749900)
4e	(x,y,z)	O11	(-0.742900,0.257100,0.000000)	O2	(-0.798200,0.294200,0.040000)
4e	(x,y,z)	O11_2	(-0.500000,0.500000,-0.242900)	O3	(-0.575300,0.512800,-0.258000)
4e	(x,y,z)	O11_3	(-0.257100,0.257100,0.000000)	O1	(-0.277100,0.216800,-0.036200)


WP	Atom	Atomic Displacements
ux	uy	uz	|u|
2a	(0,0,0)	Mn1	0.0000	0.0000	0.0000	0.0000
2b	(1/2,0,0)	Co1	0.0000	0.0000	0.0000	0.0000
4e	(x,y,z)	La1	0.0066	0.0355	0.0001	0.2022
4e	(x,y,z)	O11	-0.0553	0.0371	0.0400	0.4893
4e	(x,y,z)	O11_2	-0.0753	0.0128	-0.0151	0.4442
4e	(x,y,z)	O11_3	-0.0200	-0.0403	-0.0362	0.3817

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, Δ: 0.4893 Å
Total distortion amplitude: 1.5790 Å
Symmetry Modes Summary
Atoms	WP	Modes
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2) X2+(1) X3+(1) X5+(2)
La1	8c	GM5+(2) X5+(1)

Summary of Amplitudes
Warning: Amplitudes are given for modes normalized within the primitive unit cell of the distorted structure. Under this normalization, mode amplitudes in distorted structures with different multiplication of their primitive unit cell are not directly comparable.

K-vector	Irrep	Direction	Isotropy
Subgroup	Dimension	Amplitude (Å)
(0,0,0)	GM1+	(a)	Fm-3m (225)	1	0.3141
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0708
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	1.1999
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.1945
(0,1,0)	X2+	(0,a,0)	P4_2/mnm (136)	1	0.0118
(0,1,0)	X3+	(0,a,0)	P4/mnc (128)	1	0.8552
(0,1,0)	X5+	(a,a,0,0,a,-a)	Pnnm (58)	3	0.4248

Global distortion: 1.5790 Å




%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




