./final.sci output for 780: TiO2_Rut
Status:
finished
#MD System 2.0
@Title TiO2_Rut.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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22 {} {0.75 0.75 0} Ti19 1.0 19 0.0 1
22 {} {0.5 0.5 0.166664840311} Ti20 1.0 20 0.0 1
8 {} {0.84748622532 0.84748622532 0.166666657229} O21 1.0 21 0.0 1
8 {} {0.597486922737 0.902513077263 0} O22 1.0 22 0.0 1
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22 {} {0.75 0.75 0.333335159689} Ti43 1.0 43 0.0 1
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8 {} {0.652513077263 0.652513077263 0.5} O48 1.0 48 0.0 1
22 {} {0.25 0.25 0.666664840311} Ti49 1.0 49 0.0 1
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8 {} {0.15251377468 0.15251377468 0.833333342771} O54 1.0 54 0.0 1
22 {} {0.75 0.25 0.666664840311} Ti55 1.0 55 0.0 1
22 {} {0.5 0 0.833335159689} Ti56 1.0 56 0.0 1
8 {} {0.84748622532 0.34748622532 0.833333342771} O57 1.0 57 0.0 1
8 {} {0.59748622532 0.40251377468 0.666666657229} O58 1.0 58 0.0 1
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8 {} {0.65251377468 0.15251377468 0.833333342771} O60 1.0 60 0.0 1
22 {} {0.25 0.75 0.666664840311} Ti61 1.0 61 0.0 1
22 {} {0 0.5 0.833335159689} Ti62 1.0 62 0.0 1
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22 {} {0.75 0.75 0.666664840311} Ti67 1.0 67 0.0 1
22 {} {0.5 0.5 0.833335159689} Ti68 1.0 68 0.0 1
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8 {} {0.65251377468 0.65251377468 0.833333342771} O72 1.0 72 0.0 1
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Constraints string {a b c A B G}
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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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
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@data
@end