Stage_1/initial.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
WyckoffPosition int -1
@end
@data
83 {} {0.02245232 0.01488243 0.07673227} Bi0 1.0 1 1
83 {} {0.97754768 0.51488243 0.92326773} Bi1 1.0 2 1
83 {} {0.47754768 0.51488243 0.07673227} Bi2 1.0 3 1
83 {} {0.52245232 0.01488243 0.92326773} Bi3 1.0 4 1
83 {} {0.97696386 0.02835772 0.42318393} Bi4 1.0 5 1
83 {} {0.02303614 0.52835772 0.57681607} Bi5 1.0 6 1
83 {} {0.52303614 0.52835772 0.42318393} Bi6 1.0 7 1
83 {} {0.47696386 0.02835772 0.57681607} Bi7 1.0 8 1
74 {} {0.49588165 0.9913662 0.24960895} W8 1.0 9 1
74 {} {0.50411835 0.4913662 0.75039105} W9 1.0 10 1
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74 {} {0.99588165 0.9913662 0.75039105} W11 1.0 12 1
8 {} {0.92124813 0.42808824 0.35747707} O12 1.0 13 1
8 {} {0.07875187 0.92808824 0.64252293} O13 1.0 14 1
8 {} {0.57875187 0.92808824 0.35747707} O14 1.0 15 1
8 {} {0.42124813 0.42808824 0.64252293} O15 1.0 16 1
8 {} {0.27396554 0.67402815 0.26969535} O16 1.0 17 1
8 {} {0.72603446 0.17402815 0.73030465} O17 1.0 18 1
8 {} {0.22603446 0.17402815 0.26969535} O18 1.0 19 1
8 {} {0.77396554 0.67402815 0.73030465} O19 1.0 20 1
8 {} {0.78539865 0.73107683 0.22954223} O20 1.0 21 1
8 {} {0.21460135 0.23107683 0.77045777} O21 1.0 22 1
8 {} {0.71460135 0.23107683 0.22954223} O22 1.0 23 1
8 {} {0.28539865 0.73107683 0.77045777} O23 1.0 24 1
8 {} {0.92606126 0.91446651 0.85843823} O24 1.0 25 1
8 {} {0.07393874 0.41446651 0.14156177} O25 1.0 26 1
8 {} {0.57393874 0.41446651 0.85843823} O26 1.0 27 1
8 {} {0.42606126 0.91446651 0.14156177} O27 1.0 28 1
8 {} {0.73840207 0.73625633 0.00064912} O28 1.0 29 1
8 {} {0.26159793 0.23625633 0.99935088} O29 1.0 30 1
8 {} {0.76159793 0.23625633 0.00064912} O30 1.0 31 1
8 {} {0.23840207 0.73625633 0.99935088} O31 1.0 32 1
8 {} {0.76168038 0.7499776 0.50055732} O32 1.0 33 1
8 {} {0.23831962 0.2499776 0.49944268} O33 1.0 34 1
8 {} {0.73831962 0.2499776 0.50055732} O34 1.0 35 1
8 {} {0.26168038 0.7499776 0.49944268} O35 1.0 36 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} {5.46815076 5.47499376 16.573484 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.46815076 0 0} {0 5.47499376 0} {0 0 16.573484}} {{0.182877181682 0 0} {0 0.182648609996 0} {0 0 0.060337343675}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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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
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6 0 2 {0 0 0} 0
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9 1 0 {1 1 1} 0
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21 5 4 {-1 1 0} 0
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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
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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