./Stage_1/initial.sci output for 1023: Optical_BPADAODA_6_geofrom953_RPA_true
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 {0.477891284229 0.739186705272 0.911958845112} Untitled_6::C42 478 1
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6 {} C 0.0 {0.441114401664 0.666009430899 0.90442921468} Untitled_6::C43 480 1
1 {} H 0.0 {0.805904446335 0.201152811184 0.838378606695} H_head 481 1
1 {} H 0.0 {0.928011409626 0.977952315576 0.183040985713} 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} {17.56232992 17.56232992 17.56232992 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.56232992 0 0} {0 17.56232992 0} {0 0 17.56232992}} {{0.0569400532022 0 0} {0 0.0569400532022 0} {0 0 0.0569400532022}}
@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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