./Stage_1/initial.sci output for 596: Bi2WO6_1_hb
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 {} {0.02421955 0.01571353 0.07637496} Bi0 1.0 1 0.0 1
83 {} {0.97578045 0.51571353 0.92362504} Bi1 1.0 2 0.0 1
83 {} {0.47578045 0.51571353 0.07637496} Bi2 1.0 3 0.0 1
83 {} {0.52421955 0.01571353 0.92362504} Bi3 1.0 4 0.0 1
83 {} {0.9754716 0.02916148 0.42354869} Bi4 1.0 5 0.0 1
83 {} {0.0245284 0.52916148 0.57645131} Bi5 1.0 6 0.0 1
83 {} {0.5245284 0.52916148 0.42354869} Bi6 1.0 7 0.0 1
83 {} {0.4754716 0.02916148 0.57645131} Bi7 1.0 8 0.0 1
74 {} {0.49566784 0.99178006 0.24982232} W8 1.0 9 0.0 1
74 {} {0.50433216 0.49178006 0.75017768} W9 1.0 10 0.0 1
74 {} {0.00433216 0.49178006 0.24982232} W10 1.0 11 0.0 1
74 {} {0.99566784 0.99178006 0.75017768} W11 1.0 12 0.0 1
8 {} {0.91819907 0.42535573 0.35692415} O12 1.0 13 0.0 1
8 {} {0.08180093 0.92535573 0.64307585} O13 1.0 14 0.0 1
8 {} {0.58180093 0.92535573 0.35692415} O14 1.0 15 0.0 1
8 {} {0.41819907 0.42535573 0.64307585} O15 1.0 16 0.0 1
8 {} {0.27291264 0.67238895 0.27082566} O16 1.0 17 0.0 1
8 {} {0.72708736 0.17238895 0.72917434} O17 1.0 18 0.0 1
8 {} {0.22708736 0.17238895 0.27082566} O18 1.0 19 0.0 1
8 {} {0.77291264 0.67238895 0.72917434} O19 1.0 20 0.0 1
8 {} {0.78829765 0.73130895 0.22912121} O20 1.0 21 0.0 1
8 {} {0.21170235 0.23130895 0.77087879} O21 1.0 22 0.0 1
8 {} {0.71170235 0.23130895 0.22912121} O22 1.0 23 0.0 1
8 {} {0.28829765 0.73130895 0.77087879} O23 1.0 24 0.0 1
8 {} {0.92421944 0.91088329 0.85760333} O24 1.0 25 0.0 1
8 {} {0.07578056 0.41088329 0.14239667} O25 1.0 26 0.0 1
8 {} {0.57578056 0.41088329 0.85760333} O26 1.0 27 0.0 1
8 {} {0.42421944 0.91088329 0.14239667} O27 1.0 28 0.0 1
8 {} {0.74102221 0.73897949 0.00205425} O28 1.0 29 0.0 1
8 {} {0.25897779 0.23897949 0.99794575} O29 1.0 30 0.0 1
8 {} {0.75897779 0.23897949 0.00205425} O30 1.0 31 0.0 1
8 {} {0.24102221 0.73897949 0.99794575} O31 1.0 32 0.0 1
8 {} {0.75915617 0.75292853 0.50197967} O32 1.0 33 0.0 1
8 {} {0.24084383 0.25292853 0.49802033} O33 1.0 34 0.0 1
8 {} {0.74084383 0.25292853 0.50197967} O34 1.0 35 0.0 1
8 {} {0.25915617 0.75292853 0.49802033} 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} {5.51616525 5.52065868 16.6890935 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.51616525 0 0} {0 5.52065868 0} {0 0 16.6890935}} {{0.181285359426 0 0} {0 0.181137805824 0} {0 0 0.059919371894}}
@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
32 4 0 0
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
34 6 0 0
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
19 9 0 2
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
1 8 27 {0 0 0} 0
2 2 1 {0 0 -1} 0
3 32 4 {0 1 0} 0
4 10 12 {-1 0 0} 0
5 5 34 {-1 0 0} 0
6 0 2 {0 -1 0} 0
7 32 5 {1 0 0} 0
8 4 34 {0 0 0} 0
9 1 0 {1 1 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 {0 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 -1 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
26 7 6 {0 0 0} 0
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 0 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 -1 0} 0
42 34 6 {0 0 0} 0
43 32 7 {0 1 0} 0
44 15 9 {0 0 0} 0
45 35 7 {0 1 0} 0
46 33 4 {-1 0 0} 0
47 10 25 {0 0 0} 0
21 5 4 {-1 0 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 0 0} 0
59 3 29 {0 0 0} 0
27 5 6 {0 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