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0_4_co_te_data_012.txt
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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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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
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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
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