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0_1_P21nToCubicTransData.txt
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Structure from the structural refinement with co-ordinates: srsclrrt.new file
014
5.694378 5.680159 8.026189 90.000000 90.051140 90.000000
6
Sb 1 - 0.00000 0.50000 0.00000
Sc 1 - 0.50000 0.00000 0.00000
Sr 1 - 0.00023 0.00977 0.25025
O 1 - 0.25933 0.27162 0.02536
O 2 - 0.27538 0.26338 0.47468
O 3 - 0.94813 0.49532 0.24404
The same, but with the Sb to the origin
14
5.6944 5.6802 8.0262 90.00 90.05 90.00
6
Sb 1 - 0.000000 0.000000 0.000000
Sc 1 - 0.500000 -0.500000 0.000000
Sr 1 - 0.000230 -0.490230 0.250250
O 1 - 0.259330 -0.228380 0.025360
O 2 - 0.275380 -0.236620 0.474680
O 3 - 0.948130 -0.004680 0.244040
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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
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
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Monoclinic phase structure (P21/n; non-standard) from Carlo X-ray data at 300K
P 1 21/n 1
14
5.6915 5.6778 8.0244 90.000000 90.03 90.000000
6
Sb 1 - 0.000000 0.500000 0.000000
Sc 1 - 0.500000 0.000000 0.000000
Sr 1 - 0.002100 0.009900 0.248700
O 1 - 0.261500 0.268000 0.028000
O 2 - 0.274000 0.262000 0.477000
O 3 - 0.949300 0.494400 0.245600
Transformation matrix (P, p): c,b,-a-c; 0,0,0
Matrix form:
(P, p) =
[ 0 0 -1 ] [ 0]
[ 0 1 0 ] [ 0]
[ 1 0 -1 ] [ 0]
P 1 21/c 1
14
8.0244 5.6778 9.8355 90.00 144.64 90.00
6
Sb 1 2c 0.000000 0.500000 0.000000
Sc 1 2d -0.500000 0.000000 -0.500000
Sr 1 4e 0.246600 0.009900 -0.002100
O 1 4e -0.233500 0.268000 -0.261500
O 2 4e 0.203000 0.262000 -0.274000
O 3 4e -0.703700 0.494400 -0.949300
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Initial Setting: P121/n1 [ cell choice 2 ] (No. 14)
14
5.6915 5.6778 8.0244 90.00 90.03 90.00
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Sb 1 - 0.000000 0.000000 0.000000
Sc 1 - 0.500000 -0.500000 0.000000
Sr 1 - 0.002100 -0.490100 0.248700
O 1 - 0.261500 -0.232000 0.028000
O 2 - 0.274000 -0.238000 0.477000
O 3 - 0.949300 -0.005600 0.245600
Final Setting: P121/c1 [ cell choice 1 ] (No. 14)
14
8.0244 5.6778 9.8355 90.00 144.64 90.00
6
Sb 1 2a 0.000000 0.000000 0.000000
Sc 1 2b -0.500000 -0.500000 -0.500000
Sr 1 4e 0.246600 -0.490100 -0.002100
O 1 4e -0.233500 -0.232000 -0.261500
O 2 4e 0.203000 -0.238000 -0.274000
O 3 4e -0.703700 -0.005600 -0.949300
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& this is another way to do it
Transformed to an equivalent description via EQUIVSTRU using transformation x,y+1/2,z
14
8.0242 5.6776 9.8355 90.00 144.64 90.00
6
Sb 1 2a 0 0 0
Sc 1 2b -0.5 -0.5 -0.5
Sr 1 4e 0.24602 -0.49008 -0.00252
O 1 4e -0.23708 -0.23098 -0.26412
O 2 4e 0.20302 -0.23498 -0.27302
O 3 4e -0.70871 -0.00539 -0.95115
Transformation matrix from Fm-3m to 14: c,0.5a+0.5b,-0.5a+0.5b-c
0 1/2 -1/2 0
0 1/2 1/2 0
1 0 -1 0
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& AMPLIMODES non-standard setting
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: P 1 21/n 1
Transformation Matrix: c,b,-a-c
14
5.6915 5.6778 8.0244 90.00 90.03 90.00
6
Sb 1 - 0.000000 0.000000 0.000000
Sc 1 - 0.500000 -0.500000 0.000000
Sr 1 - 0.002100 -0.490100 0.248700
O 1 - 0.261500 -0.232000 0.028000
O 2 - 0.274000 -0.238000 0.477000
O 3 - 0.949300 -0.005600 0.245600
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
Sb 1 2a 0.000000 0.000000 0.000000
Sc 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) Sb1 (0.000000,0.000000,0.000000) Sb1 (0.000000,0.000000,0.000000)
2b (1/2,0,0) Sc1 (0.000000,0.000000,0.500000) Sc1 (0.000000,0.000000,0.500000)
4e (x,y,z) Sr1 (0.000000,0.500000,0.250000) Sr1 (-0.997900,0.509900,-0.751300)
4e (x,y,z) O11 (-0.745900,0.254100,0.000000) O2 (-0.774000,0.262000,0.023000)
4e (x,y,z) O11_2 (-0.500000,0.500000,-0.245900) O3 (-0.550700,0.505600,-0.254400)
4e (x,y,z) O11_3 (-0.254100,0.254100,0.000000) O1 (-0.261500,0.232000,-0.028000)
WP Atom Atomic Displacements
ux uy uz |u|
2a (0,0,0) Sb1 0.0000 0.0000 0.0000 0.0000
2b (1/2,0,0) Sc1 0.0000 0.0000 0.0000 0.0000
4e (x,y,z) Sr1 0.0021 0.0099 -0.0013 0.0588
4e (x,y,z) O11 -0.0281 0.0079 0.0230 0.2499
4e (x,y,z) O11_2 -0.0507 0.0056 -0.0085 0.2997
4e (x,y,z) O11_3 -0.0074 -0.0221 -0.0280 0.2628
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: 0.2997 Å
Total distortion amplitude: 0.9482 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 0.2423
(0,0,0) GM3+ (a,0) I4/mmm (139) 1 0.0030
(0,0,0) GM4+ (a,a,0) C2/m (12) 1 0.8225
(0,0,0) GM5+ (-b,a,-a) C2/m (12) 4 0.0491
(0,1,0) X2+ (0,a,0) P4_2/mnm (136) 1 0.0315
(0,1,0) X3+ (0,a,0) P4/mnc (128) 1 0.3746
(0,1,0) X5+ (a,a,0,0,a,-a) Pnnm (58) 3 0.1421
Global distortion: 0.9482 Å
∞∞∞∞∞∞∞∞∞∞∞∞∞∞%%%%%%%%%%%%%%%%%%%%%∞∞∞∞∞∞∞∞∞∞∞∞∞∞ Intermediate step
The Transformation Matrix between Fm-3m and P21/c it is not easy
There are at least three ways:
- calculate it by hand
- use PSEUDO to get it in the final step
- in AMPLIMODES:
If you do not know the transformation matrix relating the two structures,
you can proceed to STRUCTURE RELATIONS to calculate possible transformation matrices.
you find it, and plug
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& AMPLIMODES standard setting
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
14
8.0244 5.6778 9.8355 90.00 144.64 90.00
6
Sb 1 2a 0.000000 0.000000 0.000000
Sc 1 2b -0.500000 -0.500000 -0.500000
Sr 1 4e 0.246600 -0.490100 -0.002100
O 1 4e -0.233500 -0.232000 -0.261500
O 2 4e 0.203000 -0.238000 -0.274000
O 3 4e -0.703700 -0.005600 -0.949300
Transformation matrix
[ 0 1/2 -1/2 ] [ 0]
[ 1 0 -1 ] [ 0]
[ 0 -1/2 -1/2 ] [ 0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
8.087481 5.718712 9.905101 90.000000 144.735611 90.000000
6
Sb 1 2a 0.000000 0.000000 0.000000
Sc 1 2b 0.500000 0.000000 0.000000
Sr 1 4e 0.750000 0.000000 0.500000
O 11 4e 0.745900 0.254100 0.745900
O 11_2 4e 0.254100 0.500000 0.500000
O 11_3 4e 0.745900 0.754100 0.245900
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 (1/2,0,0) Sc1 (0.500000,0.000000,0.000000) Sc1 (0.500000,0.000000,0.000000)
4e (x,y,z) Sr1 (0.750000,0.000000,0.500000) Sr1 (0.753400,0.009900,0.502100)
4e (x,y,z) O11 (0.745900,0.254100,0.745900) O2 (0.797000,0.262000,0.774000)
4e (x,y,z) O11_2 (0.254100,0.500000,0.500000) O3 (0.296300,0.505600,0.550700)
4e (x,y,z) O11_3 (0.745900,0.754100,0.245900) O1 (0.766500,0.732000,0.238500)
WP Atom Atomic Displacements
ux uy uz |u|
2a (0,0,0) Sb1 0.0000 0.0000 0.0000 0.0000
2b (1/2,0,0) Sc1 0.0000 0.0000 0.0000 0.0000
4e (x,y,z) Sr1 0.0034 0.0099 0.0021 0.0588
4e (x,y,z) O11 0.0511 0.0079 0.0281 0.2499
4e (x,y,z) O11_2 0.0422 0.0056 0.0507 0.2997
4e (x,y,z) O11_3 0.0206 -0.0221 -0.0074 0.2628
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: 0.2997 Å
Total distortion amplitude: 0.9482 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 0.2423
(0,0,0) GM3+ (-0.500a,0.866a) I4/mmm (139) 1 0.0030
(0,0,0) GM4+ (a,0,-a) C2/m (12) 1 0.8225
(0,0,0) GM5+ (a,a,b) C2/m (12) 4 0.0491
(0,1,0) X2+ (a,0,0) P4_2/mnm (136) 1 0.0315
(0,1,0) X3+ (a,0,0) P4/mnc (128) 1 0.3746
(0,1,0) X5+ (0,0,a,-a,-a,-a) Pnnm (58) 3 0.1421
Global distortion: 0.9482 Å
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% AMPLIMODES for FullProf
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
Transformation matrix
[ 0 1/2 -1/2 ] [ 0]
[ 1 0 -1 ] [ 0]
[ 0 -1/2 -1/2 ] [ 0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
014
8.087481 5.718712 9.905101 90.000000 144.735611 90.000000
6
Sb 1 2a 0.000000 0.000000 0.000000
Sc 1 2b 0.500000 0.000000 0.000000
Sr 1 4e 0.750000 0.000000 0.500000
O 11 4e 0.745900 0.254100 0.745900
O 11_2 4e 0.254100 0.500000 0.500000
O 11_3 4e 0.745900 0.754100 0.245900
Symmetry Modes Summary
Atoms WP Modes Show 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 0.2423
(0,0,0) GM3+ (-0.500a,0.866a) I4/mmm (139) 1 0.0030
(0,0,0) GM4+ (a,0,-a) C2/m (12) 1 0.8225
(0,0,0) GM5+ (a,a,b) C2/m (12) 4 0.0491
(0,1,0) X2+ (a,0,0) P4_2/mnm (136) 1 0.0315
(0,1,0) X3+ (a,0,0) P4/mnc (128) 1 0.3746
(0,1,0) X5+ (0,0,a,-a,-a,-a) Pnnm (58) 3 0.1421
Global distortion: 0.9482 Å
For values of the mode amplitudes using a normalization within
the primitive unit cell of the high-symmetry structure click here...
You can copy and paste the following text on your .pcr file
014 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sb1 SB 0.000000 0.000000 0.000000 0.500000 0.500000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Sc1 SC 0.500000 0.000000 0.000000 0.500000 0.500000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Sr1 SR 0.750000 0.000000 0.500000 0.500000 1.000000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11 O 0.745900 0.254100 0.745900 0.500000 1.000000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11_2 O 0.254100 0.500000 0.500000 0.500000 1.000000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11_3 O 0.745900 0.754100 0.245900 0.500000 1.000000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
! Polarisation Vectors of Symmetry Modes for each atom
V_MODES 30
! Nm Atm Irrep Vx Vy Vz Coeff
1 O11 GM1+ -0.035694 0.035694 -0.035694 1.00
1 O11_2 GM1+ 0.035694 0.000000 0.000000 1.00
1 O11_3 GM1+ -0.035694 0.035694 -0.035694 1.00
2 O11 GM3+ -0.025240 0.025240 -0.025240 1.00
2 O11_2 GM3+ -0.050479 0.000000 0.000000 1.00
2 O11_3 GM3+ -0.025240 0.025240 -0.025240 1.00
3 O11 GM4+ -0.030912 0.000000 0.000000 1.00
3 O11_2 GM4+ -0.061824 0.000000 -0.061824 1.00
3 O11_3 GM4+ -0.030912 0.000000 0.000000 1.00
4 Sr1 GM5+ 0.061824 0.000000 0.000000 1.00
5 Sr1 GM5+ -0.087432 0.000000 -0.087432 1.00
6 O11 GM5+ 0.030912 0.000000 0.000000 1.00
6 O11_2 GM5+ -0.061824 0.000000 -0.061824 1.00
6 O11_3 GM5+ 0.030912 0.000000 0.000000 1.00
7 O11 GM5+ -0.043716 -0.043716 -0.043716 1.00
7 O11_2 GM5+ 0.000000 0.000000 0.000000 1.00
7 O11_3 GM5+ -0.043716 -0.043716 -0.043716 1.00
8 O11 X2+ -0.043716 0.043716 -0.043716 1.00
8 O11_2 X2+ 0.000000 0.000000 0.000000 1.00
8 O11_3 X2+ 0.043716 -0.043716 0.043716 1.00
9 O11 X3+ 0.043716 0.043716 0.043716 1.00
9 O11_2 X3+ 0.000000 0.000000 0.000000 1.00
9 O11_3 X3+ -0.043716 -0.043716 -0.043716 1.00
10 Sr1 X5+ 0.000000 -0.087432 0.000000 1.00
11 O11 X5+ -0.043716 0.000000 0.000000 1.00
11 O11_2 X5+ 0.000000 0.000000 0.000000 1.00
11 O11_3 X5+ 0.043716 0.000000 0.000000 1.00
12 O11 X5+ 0.000000 0.000000 0.000000 1.00
12 O11_2 X5+ 0.000000 0.087432 0.000000 1.00
12 O11_3 X5+ 0.000000 0.000000 0.000000 1.00
!Amplitudes of Symmetry Modes
A_MODES 12 2
A1_GM1+ -0.242338 1.00
A2_GM3+ -0.002972 1.00
A3_GM4+ -0.822497 1.00
A4_GM5+ 0.021028 1.00
A5_GM5+ -0.024019 1.00
A6_GM5+ 0.002426 1.00
A7_GM5+ -0.037172 1.00
A8_X2+ -0.031453 1.00
A9_X3+ 0.374577 1.00
A10_X5+ -0.113230 1.00
A11_X5+ 0.057188 1.00
A12_X5+ 0.064050 1.00
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Comparison
- structure.pcr (.new)
- modes.pcr (.new)
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
6 0 0 1.0 0.0 0.0 0 0 0 0 0 875.885 0 7 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains
0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0 0 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.2000 3.2000 BVS
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions
3 1 0.00
SR+2 SC+3 SB+5
O-2
!
!
P 1 21/N 1 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sb SB 0.00000 0.50000 0.00000 0.14020 0.50000 0 0 0 1
0.00 0.00 0.00 271.00 0.00
Sc SC 0.50000 0.00000 0.00000 0.14020 0.50000 0 0 0 2
0.00 0.00 0.00 271.00 0.00
Sr SR 0.00023 0.00977 0.25025 0.32583 1.00000 0 0 0 3
131.00 141.00 151.00 261.00 0.00
O1 O 0.25933 0.27162 0.02536 0.49182 1.00000 0 0 0 4
161.00 171.00 181.00 251.00 0.00
O2 O 0.27538 0.26338 0.47468 0.49182 1.00000 0 0 0 4
191.00 201.00 211.00 251.00 0.00
O3 O 0.94813 0.49532 0.24404 0.49182 1.00000 0 0 0 4
221.00 231.00 241.00 251.00 0.00
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
6 0 0 1.0 0.0 0.0 6 0 0 0 12 875.885 0 7 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains
0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0 0 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.2000 3.2000 BVS
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions
3 1 0.00
SR+2 SC+3 SB+5
O-2
!
!
P 1 21/n 1 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sb1 SB 0.00000 0.00000 0.00000 0.50000 0.50000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Sc1 SC 0.00000 0.00000 0.50000 0.50000 0.50000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Sr1 SR 0.00000 0.50000 0.25000 0.50000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11 O -0.74590 0.25410 0.00000 0.50000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11_2 O -0.50000 0.50000 -0.24590 0.50000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
O11_3 O -0.25410 0.25410 0.00000 0.50000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
! Polarisation Vectors of Symmetry Modes for each atom
V_MODES 30
! Nm Atm Irrep Vx Vy Vz Coeff
1 O11 GM1+ 0.035694 0.035694 0.000000 1.000000
1 O11_2 GM1+ 0.000000 0.000000 0.035694 1.000000
1 O11_3 GM1+ -0.035694 0.035694 0.000000 1.000000
2 O11 GM3+ 0.025239 0.025239 0.000000 1.000000
2 O11_2 GM3+ 0.000000 0.000000 -0.050479 1.000000
2 O11_3 GM3+ -0.025239 0.025239 0.000000 1.000000
3 O11 GM4+ 0.000000 0.000000 -0.030912 1.000000
3 O11_2 GM4+ 0.061824 0.000000 0.000000 1.000000
3 O11_3 GM4+ 0.000000 0.000000 0.030912 1.000000
4 Sr1 GM5+ 0.087432 0.000000 0.000000 1.000000
5 Sr1 GM5+ 0.000000 0.000000 -0.061824 1.000000
6 O11 GM5+ 0.043716 -0.043716 0.000000 1.000000
6 O11_2 GM5+ 0.000000 0.000000 0.000000 1.000000
6 O11_3 GM5+ -0.043716 -0.043716 0.000000 1.000000
7 O11 GM5+ 0.000000 0.000000 -0.030912 1.000000
7 O11_2 GM5+ -0.061824 0.000000 0.000000 1.000000
7 O11_3 GM5+ 0.000000 0.000000 0.030912 1.000000
8 O11 X2+ -0.043716 -0.043716 0.000000 1.000000
8 O11_2 X2+ 0.000000 0.000000 0.000000 1.000000
8 O11_3 X2+ -0.043716 0.043716 0.000000 1.000000
9 O11 X3+ -0.043716 0.043716 0.000000 1.000000
9 O11_2 X3+ 0.000000 0.000000 0.000000 1.000000
9 O11_3 X3+ -0.043716 -0.043716 0.000000 1.000000
10 Sr1 X5+ 0.000000 0.087432 0.000000 1.000000
11 O11 X5+ 0.000000 0.000000 0.000000 1.000000
11 O11_2 X5+ 0.000000 -0.087432 0.000000 1.000000
11 O11_3 X5+ 0.000000 0.000000 0.000000 1.000000
12 O11 X5+ 0.000000 0.000000 0.043716 1.000000
12 O11_2 X5+ 0.000000 0.000000 0.000000 1.000000
12 O11_3 X5+ 0.000000 0.000000 0.043716 1.000000
! Amplitudes of Symmetry Modes
A_MODES 12 2
Max_Amplitude 2.00
A1_GM1+ -0.242300 0.000000
A2_GM3+ -0.003000 0.000000
A3_GM4+ -0.822500 0.000000
A4_GM5+ 0.489600 0.000000
A5_GM5+ 0.428600 0.000000
A6_GM5+ -0.757700 0.000000
A7_GM5+ -0.049500 0.000000
A8_X2+ 0.031500 0.000000
A9_X3+ 0.374600 0.000000
A10_X5+ 0.796800 0.000000
A11_X5+ -0.450700 0.000000
A12_X5+ -0.402400 0.000000