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Copy path0_3_TetragonalToCubicTrans2.txt
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0_3_TetragonalToCubicTrans2.txt
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Used data for the modes calculation in the Sr2ScSbO6
Cubic phase structure (Fm-3m) from Carlo X-ray data
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc 1 4b 0.00000 0.00000 0.00000
Sb 1 4a 0.50000 0.50000 0.50000
Sr 1 8c 0.25000 0.25000 0.25000
O 11 24e 0.25410 0.00000 0.00000
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Tetragonal phase structure (I4/m) from ILL2008 D2b neutron data at 600K
87
5.69291 5.69291 8.0641 90.000000 90.000000 90.000000
5
Sb 1 - 0.00000 0.00000 0.50000
Sc 1 - 0.00000 0.00000 0.00000
Sr 1 - 0.00000 0.50000 0.25000
O 1 - 0.00000 0.00000 0.25623
O 2 - 0.28709 0.22501 0.00000
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Transfomration matrix:
0.5 0.5 0 0
-0.5 0.5 0 0
0 0 1 0
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
AMPLIMODES results
Symmetry mode analysis
Symmetry mode analysis
High symmetry structure
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc 1 4a 0.000000 0.000000 0.000000
Sb 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
5.69291 5.69291 8.0641 90.000000 90.000000 90.000000
5
Sb 1 2b 0.000000 0.000000 0.500000
Sc 1 2a 0.000000 0.000000 0.000000
Sr 1 4d 0.000000 0.500000 0.250000
O 1 4e 0.000000 0.000000 0.256230
O 2 8h 0.287090 0.225010 0.000000
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
Sc 1 2a 0.000000 0.000000 0.000000
Sb 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) Sc1 (0.000000,0.000000,0.000000) Sc1 (0.000000,0.000000,0.000000)
2b (0,0,1/2) Sb1 (0.000000,0.000000,0.500000) Sb1 (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 (0.287090,0.225010,0.000000)
4e (0,0,z) O11_2 (0.000000,0.000000,0.254100) O1 (0.000000,0.000000,0.256230)
WP Atom Atomic Displacements
ux uy uz |u|
2a (0,0,0) Sc1 0.0000 0.0000 0.0000 0.0000
2b (0,0,1/2) Sb1 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 0.0330 -0.0291 0.0000 0.2515
4e (0,0,z) O11_2 0.0000 0.0000 0.0021 0.0172
NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, ?: 0.2515 Å
Total distortion amplitude: 0.5036 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 0.0398
(0,0,0) GM3+ (a,0) I4/mmm (139) 1 0.0017
(0,0,0) GM4+ (0,0,a) I4/m (87) 1 0.5021
Global distortion: 0.5036 Å