./iterations/neb0_image04_iter7.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image04

@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
78 {} {0.659783878686 0.662037405669 0.00194416777481} Pt1 1.0 1 1
78 {} {0.409781781992 0.912050453366 0.0019352676201} Pt2 1.0 2 1
78 {} {0.40980922984 0.662021967128 0.00195958990142} Pt3 1.0 3 1
78 {} {0.159792872074 0.912059915302 0.00195150647412} Pt4 1.0 4 1
78 {} {0.909779828774 0.412013642373 0.00194938706005} Pt5 1.0 5 1
78 {} {0.909788262483 0.162035926113 0.00193797788358} Pt6 1.0 6 1
78 {} {0.659813720013 0.412026286389 0.00193900389449} Pt7 1.0 7 1
78 {} {0.159778709625 0.162015513908 0.00193100837674} Pt8 1.0 8 1
78 {} {0.909776966612 0.91205588762 0.00195856926935} Pt9 1.0 9 1
78 {} {0.909770347474 0.662034382782 0.00195338760099} Pt10 1.0 10 1
78 {} {0.6597666388 0.912034464489 0.001953660453} Pt11 1.0 11 1
78 {} {0.15978900644 0.662030701317 0.00194375006557} Pt12 1.0 12 1
78 {} {0.659810008431 0.162020011209 0.0019403553394} Pt13 1.0 13 1
78 {} {0.40981473838 0.41201724364 0.00196150273157} Pt14 1.0 14 1
78 {} {0.409793216844 0.162021044324 0.00195391181534} Pt15 1.0 15 1
78 {} {0.159787701167 0.412011206644 0.00195433738074} Pt16 1.0 16 1
78 {} {0.743134500658 0.745329084776 0.0801629569552} Pt17 1.0 17 1
78 {} {0.743132289232 0.495329828899 0.0801648396992} Pt18 1.0 18 1
78 {} {0.493106509153 0.745385586813 0.0801695135933} Pt19 1.0 19 1
78 {} {-0.00677780388453 0.4953651405 0.0801910141139} Pt20 1.0 20 1
78 {} {0.49311666586 -0.00468115969609 0.0801710672929} Pt21 1.0 21 1
78 {} {0.243139222544 0.245381396128 0.0801799516093} Pt22 1.0 22 1
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78 {} {-0.00680593092071 0.245373929842 0.0801682952526} Pt24 1.0 24 1
78 {} {0.493012209338 0.495403882206 0.0802008447674} Pt25 1.0 25 1
78 {} {0.243106517163 0.745250973078 0.0802004570218} Pt26 1.0 26 1
78 {} {0.243067386221 0.495389530491 0.0802455870895} Pt27 1.0 27 1
78 {} {-0.00675112220259 0.745193332227 0.0802082473029} Pt28 1.0 28 1
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78 {} {0.743142016631 -0.00469075673258 0.0801679260729} Pt30 1.0 30 1
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78 {} {0.0770951471608 0.577956190019 0.158246345545} Pt34 1.0 34 1
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78 {} {0.66034301627 0.660405983572 0.237135510591} Pt64 1.0 64 1
1 {} {0.592400699785 0.340710620744 0.318333363594} H1 1.0 65 1
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1 {} {0.131881211709 0.660643084869 0.324512059286} H4 1.0 68 1
8 {} {0.445010788147 0.557825007219 0.341058261452} O1 1.0 69 1
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8 {} {0.622271273916 0.362085162637 0.365575719165} O3 1.0 71 1
8 {} {0.316939978465 0.482169605407 0.369049229909} O4 1.0 72 1
16 {} {0.475249528903 0.453815543321 0.385558972098} S 1.0 73 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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