Stage_1/initial.sci output for 1026: XXXOptical_6FDABAPP_6_geofrom1020
Status:
finished
#MD System 2.0
@Title amorphous(poly(Untitled))
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
FFAtomType string {{}}
FFCharge double 0.0
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
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6 {} C 0.0 {0.074789930455 0.62821988286 0.0534189410339} Untitled_6::C43 480 1
1 {} H 0.0 {0.385004361092 0.230705551562 0.467575617472} H_head 481 1
1 {} H 0.0 {0.338991012523 0.128706844924 0.631700725768} H_tail 482 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} {17.17283473 17.17283473 17.17283473 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.17283473 0 0} {0 17.17283473 0} {0 0 17.17283473}} {{0.0582315043336 0 0} {0 0.0582315043336 0} {0 0 0.0582315043336}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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