./initial.sci output for 779: TiO2_Ana
Status:
finished
#MD System 2.0
@Title TiO2_Ana.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
22 {} {0.25 0.25 0.5} Ti1 1.0 1 1
22 {} {0.25 0 0.75} Ti2 1.0 2 1
22 {} {0 0 0} Ti3 1.0 3 1
22 {} {0 0.25 0.25} Ti4 1.0 4 1
8 {} {0 0.25 0.45715} O5 1.0 5 1
8 {} {0.25 0.25 0.70715} O6 1.0 6 1
8 {} {0.25 0 0.54285} O7 1.0 7 1
8 {} {0 0 0.79285} O8 1.0 8 1
8 {} {0.25 0 0.95715} O9 1.0 9 1
8 {} {0 0 0.20715} O10 1.0 10 1
8 {} {0 0.25 0.04285} O11 1.0 11 1
8 {} {0.25 0.25 0.29285} O12 1.0 12 1
22 {} {0.75 0.25 0.5} Ti13 1.0 13 1
22 {} {0.75 0 0.75} Ti14 1.0 14 1
22 {} {0.5 0 0} Ti15 1.0 15 1
22 {} {0.5 0.25 0.25} Ti16 1.0 16 1
8 {} {0.5 0.25 0.45715} O17 1.0 17 1
8 {} {0.75 0.25 0.70715} O18 1.0 18 1
8 {} {0.75 0 0.54285} O19 1.0 19 1
8 {} {0.5 0 0.79285} O20 1.0 20 1
8 {} {0.75 0 0.95715} O21 1.0 21 1
8 {} {0.5 0 0.20715} O22 1.0 22 1
8 {} {0.5 0.25 0.04285} O23 1.0 23 1
8 {} {0.75 0.25 0.29285} O24 1.0 24 1
22 {} {0.25 0.75 0.5} Ti25 1.0 25 1
22 {} {0.25 0.5 0.75} Ti26 1.0 26 1
22 {} {0 0.5 0} Ti27 1.0 27 1
22 {} {0 0.75 0.25} Ti28 1.0 28 1
8 {} {0 0.75 0.45715} O29 1.0 29 1
8 {} {0.25 0.75 0.70715} O30 1.0 30 1
8 {} {0.25 0.5 0.54285} O31 1.0 31 1
8 {} {0 0.5 0.79285} O32 1.0 32 1
8 {} {0.25 0.5 0.95715} O33 1.0 33 1
8 {} {0 0.5 0.20715} O34 1.0 34 1
8 {} {0 0.75 0.04285} O35 1.0 35 1
8 {} {0.25 0.75 0.29285} O36 1.0 36 1
22 {} {0.75 0.75 0.5} Ti37 1.0 37 1
22 {} {0.75 0.5 0.75} Ti38 1.0 38 1
22 {} {0.5 0.5 0} Ti39 1.0 39 1
22 {} {0.5 0.75 0.25} Ti40 1.0 40 1
8 {} {0.5 0.75 0.45715} O41 1.0 41 1
8 {} {0.75 0.75 0.70715} O42 1.0 42 1
8 {} {0.75 0.5 0.54285} O43 1.0 43 1
8 {} {0.5 0.5 0.79285} O44 1.0 44 1
8 {} {0.75 0.5 0.95715} O45 1.0 45 1
8 {} {0.5 0.5 0.20715} O46 1.0 46 1
8 {} {0.5 0.75 0.04285} O47 1.0 47 1
8 {} {0.75 0.75 0.29285} O48 1.0 48 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} {7.5651 7.5651 9.615 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.5651 0 0} {0 7.5651 0} {0 0 9.615}} {{0.132185959207 0 0} {0 0.132185959207 0} {0 0 0.104004160166}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
16 12 0 0
44 26 0 0
31 25 0 0
45 38 0 0
38 22 0 0
21 14 0 0
35 27 0 0
37 31 0 0
8 2 0 0
30 24 0 0
29 24 0 0
6 1 0 0
23 3 0 0
29 1 0 0
36 18 0 0
16 0 0 0
47 39 0 0
28 24 0 0
37 17 0 0
23 15 0 0
6 0 0 0
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30 0 0 0
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10 2 0 0
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11 0 0 0
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46 14 0 0
40 36 0 0
34 27 0 0
44 37 0 0
9 3 0 0
19 13 0 0
20 13 0 0
36 28 0 0
47 27 0 0
41 37 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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13 1 29 {0 -1 0} 0
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15 16 0 {0 0 0} 0
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57 34 2 {0 1 0} 0
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61 20 2 {1 0 1} 0
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81 1 5 {0 0 0} 0
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93 28 36 {-1 0 0} 0
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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