./Stage_1/initial.sci output for 1002: Bi2WO6_1_001_sp
Status:
finished
#MD System 2.0
@Title Bi2WO6_1_001.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
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83 {} {0.238924057759 0.474942470203 0.291482538249} Bi2 1.0 2 0.0 1
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8 {} {0.0881082148776 0.481752828861 0.111718234878} O7 1.0 7 0.0 1
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83 {} {0.0110646943646 0.724936981987 0.291467810617} Bi55 1.0 55 0.0 1
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83 {} {0.761390771318 0.57375342143 0.0424176720571} Bi58 1.0 58 0.0 1
74 {} {0.764198520917 0.769109509445 0.167963217598} W59 1.0 59 0.0 1
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8 {} {0.588109249072 0.981748724521 0.11169978971} O61 1.0 61 0.0 1
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8 {} {0.944753296671 0.917646517571 0.225452456751} O67 1.0 67 0.0 1
8 {} {0.805258600911 0.667631424449 0.225438546013} O68 1.0 68 0.0 1
8 {} {0.565251024224 0.544640508191 0.315880871575} O69 1.0 69 0.0 1
8 {} {0.684764594409 0.79465703773 0.315875750969} O70 1.0 70 0.0 1
8 {} {0.810452352591 0.891449681772 0.020274240824} O71 1.0 71 0.0 1
8 {} {0.939547999442 0.641455069214 0.020275833548} O72 1.0 72 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} {10.7972 10.745 24.0614 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.7972 0 0} {0 10.745 0} {0 0 24.0614}} {{0.0926166043048 0 0} {0 0.0930665425779 0} {0 0 0.0415603414598}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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62 59 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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@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