Bilbao Crystallographic Server arrow Structure Relations Help

Structure Relations
special implementation for Serpil Albay's MS Thesis

Structure IDs: [80]→[64]

1st structure

15
10.4928 6.0693 15.2921 90 90.087 90
8
W     1   8f    0.162900 0.479530 0.139740              
K     1   8f    0.171400 0.475900 0.415170              
K     2   4e    0.000000 0.944900 0.250000              
Na    1   4a    0.000000 0.000000 0.000000              
O     1   8f    0.172000 0.555000 0.251600              
O     2   8f    0.082000 0.693000 0.080600              
O     3   8f    0.079000 0.231000 0.120900              
O     4   8f    0.315200 0.455000 0.093300

2nd structure

15
9.0637 5.0281 13.8581 90. 91.434 90.
8
Fe 1 4a 0.000000 0.000000 0.000000
P 1 8f 0.167800 0.519400 0.386300
Na 1 4e 0.000000 0.048100 0.250000
Na 2 8f 0.333100 0.039200 0.366600
O 1 8f 0.110700 0.327000 0.459900
O 2 8f 0.330800 0.594000 0.415100
O 3 8f 0.077600 0.781900 0.383400
O 4 8f 0.166900 0.387000 0.286400
Index: 1

Transformation MatrixMatrix FormSdmax (Å)davg (Å)ΔTotal Distortion
Amplitude (Å)
-a,b,-c ; 0,0,-1/2
(
  -1   0   0    0
   0   1   0    0
   0   0  -1   -1/2
)
 0.1020 1.7022 0.8906 0.176 5.4742
Details of the the transformation with: -a,b,-c ; 0,0,-1/2

Group-Subgroup Transformation Matrix: a,b,c ; 0,0,0   [1]
Element of the Affine Normalizers: -x,y,-z   [2]
Lattice Compatible Transformation Matrix: -a,b,-c ; 0,0,0   [3] ( = [1] x [2] )
Element of the Euclidean Normalizers: x,y,z+1/2   [4]
Overall Transformation Matrix: -a,b,-c ; 0,0,-1/2   [5] ( = [1] x [2] x [4])

Description of the 1st Structure in the most similar configuration to the 2nd Structure

015
10.492800 6.069300 15.292100 90 90.086998 90
8
W 8 0.337100 0.979530 0.360260
K 8 0.171400 0.475900 0.415170
K 1 4e 0.000000 0.944900 0.250000
Na 1 4a 0.000000 0.000000 0.000000
O 1 8f 0.172000 0.555000 0.251600
O 2 8f 0.082000 0.307000 0.580600
O 3 8f 0.421000 0.731000 0.379100
O 4 8f 0.184800 0.955000 0.406700

Atom pairings and distances

Atom Mappings
WPAtomCoordinates in S1AtomCoordinates in S2
4a(0,0,0)Na1(0.000000,0.000000,0.000000)Fe1(0.000000,0.000000,0.000000)
8f(x,y,z)K1(0.171400,0.475900,0.415170)P1(0.167800,0.519400,0.386300)
4e(0,y,1/4)K2(0.000000,0.944900,0.250000)Na1(0.000000,0.048100,0.250000)
8f(x,y,z)W1(0.337100,0.979530,0.360260)Na2(0.333100,0.039200,0.366600)
8f(x,y,z)O2(0.082000,0.307000,0.580600)O1(0.110700,0.327000,0.459900)
8f(x,y,z)O3(0.421000,0.731000,0.379100)O2(0.330800,0.594000,0.415100)
8f(x,y,z)O4(0.184800,0.955000,0.406700)O3(0.077600,0.781900,0.383400)
8f(x,y,z)O1(0.172000,0.555000,0.251600)O4(0.166900,0.387000,0.286400)


WPAtomAtomic Displacements
uxuyuz|u|
4a(0,0,0)Na1 0.0000 0.0000 0.0000 0.0000
8f(x,y,z)K1 0.0036 -0.0435 0.0289 0.4564
4e(0,y,1/4)K2 0.0000 -0.1032 0.0000 0.5189
8f(x,y,z)W1 0.0040 -0.0597 -0.0063 0.3150
8f(x,y,z)O2 -0.0287 -0.0200 0.1207 1.7022
8f(x,y,z)O3 0.0902 0.1370 -0.0360 1.1884
8f(x,y,z)O4 0.1072 0.1731 0.0233 1.3380
8f(x,y,z)O1 0.0051 0.1680 -0.0348 0.9744

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å


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