./final.sci output for 592: Bi2WO6_1_opt
Status:
finished
#MD System 2.0
@Title Bi2WO6_1.cif
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Occupancy double 1.0
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
83 {} {0.0242195487994 0.0157135312885 0.0763749570274} Bi0 1.0 1 0.0 1
83 {} {0.975780451201 0.515713531289 0.923625042973} Bi1 1.0 2 0.0 1
83 {} {0.475780451201 0.515713531289 0.0763749570274} Bi2 1.0 3 0.0 1
83 {} {0.524219548799 0.0157135312885 0.923625042973} Bi3 1.0 4 0.0 1
83 {} {0.975471602051 0.0291614781233 0.423548687567} Bi4 1.0 5 0.0 1
83 {} {0.0245283979494 0.529161478123 0.576451312433} Bi5 1.0 6 0.0 1
83 {} {0.524528397949 0.529161478123 0.423548687567} Bi6 1.0 7 0.0 1
83 {} {0.475471602051 0.0291614781233 0.576451312433} Bi7 1.0 8 0.0 1
74 {} {0.495667838045 0.991780059545 0.249822323324} W8 1.0 9 0.0 1
74 {} {0.504332161955 0.491780059545 0.750177676676} W9 1.0 10 0.0 1
74 {} {0.00433216195516 0.491780059545 0.249822323324} W10 1.0 11 0.0 1
74 {} {0.995667838045 0.991780059545 0.750177676676} W11 1.0 12 0.0 1
8 {} {0.918199066625 0.425355728657 0.356924152498} O12 1.0 13 0.0 1
8 {} {0.0818009333749 0.925355728657 0.643075847502} O13 1.0 14 0.0 1
8 {} {0.581800933375 0.925355728657 0.356924152498} O14 1.0 15 0.0 1
8 {} {0.418199066625 0.425355728657 0.643075847502} O15 1.0 16 0.0 1
8 {} {0.272912637227 0.672388947648 0.270825658807} O16 1.0 17 0.0 1
8 {} {0.727087362773 0.172388947648 0.729174341193} O17 1.0 18 0.0 1
8 {} {0.227087362773 0.172388947648 0.270825658807} O18 1.0 19 0.0 1
8 {} {0.772912637227 0.672388947648 0.729174341193} O19 1.0 20 0.0 1
8 {} {0.788297653662 0.731308946953 0.229121214422} O20 1.0 21 0.0 1
8 {} {0.211702346338 0.231308946953 0.770878785578} O21 1.0 22 0.0 1
8 {} {0.711702346338 0.231308946953 0.229121214422} O22 1.0 23 0.0 1
8 {} {0.288297653662 0.731308946953 0.770878785578} O23 1.0 24 0.0 1
8 {} {0.924219440262 0.910883289172 0.857603329535} O24 1.0 25 0.0 1
8 {} {0.075780559738 0.410883289172 0.142396670465} O25 1.0 26 0.0 1
8 {} {0.575780559738 0.410883289172 0.857603329535} O26 1.0 27 0.0 1
8 {} {0.424219440262 0.910883289172 0.142396670465} O27 1.0 28 0.0 1
8 {} {0.741022205452 0.738979494593 0.00205425390013} O28 1.0 29 0.0 1
8 {} {0.258977794548 0.238979494593 0.9979457461} O29 1.0 30 0.0 1
8 {} {0.758977794548 0.238979494593 0.00205425390013} O30 1.0 31 0.0 1
8 {} {0.241022205452 0.738979494593 0.9979457461} O31 1.0 32 0.0 1
8 {} {0.759156173773 0.752928534021 0.501979673438} O32 1.0 33 0.0 1
8 {} {0.240843826227 0.252928534021 0.498020326562} O33 1.0 34 0.0 1
8 {} {0.740843826227 0.252928534021 0.501979673438} O34 1.0 35 0.0 1
8 {} {0.259156173773 0.752928534021 0.498020326562} O35 1.0 36 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {5.51616525167 5.5206586762 16.6890935049 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.51616525167 0 0} {0 5.5206586762 0} {0 0 16.6890935049}} {{0.181285359371 0 0} {0 0.181137805949 0} {0 0 0.0599193718764}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
17 11 0 2
27 8 0 2
2 1 0 0
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12 10 0 2
34 5 0 0
2 0 0 0
32 5 0 0
34 4 0 0
1 0 0 0
30 3 0 0
3 2 0 0
28 3 0 0
33 7 0 0
29 1 0 0
3 1 0 0
3 0 0 0
34 7 0 0
23 9 0 2
35 6 0 0
18 8 0 2
5 4 0 0
28 1 0 0
30 0 0 0
29 0 0 0
6 4 0 0
7 6 0 0
6 5 0 0
28 2 0 0
30 2 0 0
7 5 0 0
29 2 0 0
31 2 0 0
21 11 0 2
31 3 0 0
24 11 0 2
16 10 0 2
20 10 0 2
30 1 0 0
32 6 0 0
35 4 0 0
33 6 0 0
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32 7 0 0
15 9 0 2
35 7 0 0
33 4 0 0
25 10 0 2
26 9 0 2
7 4 0 0
31 1 0 0
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33 5 0 0
28 0 0 0
22 8 0 2
35 5 0 0
14 8 0 2
13 11 0 2
31 0 0 0
29 3 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 17 11 {0 -1 0} 0
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2 2 1 {0 0 -1} 0
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6 0 2 {0 0 0} 0
7 32 5 {1 0 0} 0
8 4 34 {0 0 0} 0
9 1 0 {1 0 1} 0
10 30 3 {0 0 -1} 0
11 3 2 {0 -1 1} 0
12 3 28 {0 -1 1} 0
13 33 7 {0 0 0} 0
14 1 29 {1 0 0} 0
15 1 3 {0 1 0} 0
16 3 0 {1 0 1} 0
17 34 7 {0 0 0} 0
18 9 23 {0 0 0} 0
19 6 35 {0 0 0} 0
11 3 2 {0 0 1} 0
20 18 8 {0 -1 0} 0
21 5 4 {-1 0 0} 0
22 28 1 {0 0 -1} 0
23 0 30 {-1 0 0} 0
24 0 29 {0 0 -1} 0
25 4 6 {0 0 0} 0
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27 5 6 {0 0 0} 0
28 28 2 {0 0 0} 0
29 30 2 {0 0 0} 0
26 7 6 {0 0 0} 0
30 5 7 {0 1 0} 0
31 29 2 {0 0 1} 0
32 31 2 {0 0 1} 0
33 11 21 {1 1 0} 0
34 31 3 {0 1 0} 0
35 24 11 {0 0 0} 0
36 10 16 {0 0 0} 0
37 10 20 {-1 0 0} 0
38 30 1 {0 0 -1} 0
39 32 6 {0 0 0} 0
40 4 35 {1 -1 0} 0
41 33 6 {0 0 0} 0
9 1 0 {1 1 1} 0
15 3 1 {0 0 0} 0
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44 15 9 {0 0 0} 0
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46 33 4 {-1 0 0} 0
47 10 25 {0 0 0} 0
21 5 4 {-1 1 0} 0
48 9 26 {0 0 0} 0
49 7 4 {-1 0 0} 0
50 31 1 {-1 0 0} 0
51 19 9 {0 0 0} 0
52 5 33 {0 0 0} 0
53 28 0 {1 1 0} 0
30 7 5 {0 0 0} 0
54 8 22 {0 1 0} 0
2 2 1 {-1 0 -1} 0
16 0 3 {0 0 -1} 0
55 35 5 {0 0 0} 0
56 14 8 {0 0 0} 0
57 11 13 {1 0 0} 0
6 0 2 {0 -1 0} 0
58 0 31 {0 -1 -1} 0
49 7 4 {0 0 0} 0
25 4 6 {0 -1 0} 0
59 3 29 {0 0 0} 0
27 5 6 {-1 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end