iterations/neb0_image02_iter56.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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
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78 {} {0.411286537549 0.913209123387 0.000405965837151} Pt2 1.0 2 1
78 {} {0.411380367126 0.663340558516 0.000641047923364} Pt3 1.0 3 1
78 {} {0.161115091659 0.913349285921 0.000621149832925} Pt4 1.0 4 1
78 {} {0.911281295937 0.413097236584 0.000754022560352} Pt5 1.0 5 1
78 {} {0.911584102528 0.162977820955 0.000976011881491} Pt6 1.0 6 1
78 {} {0.66144392373 0.413113274621 0.000707775103235} Pt7 1.0 7 1
78 {} {0.161504179543 0.163354311282 0.000857872212006} Pt8 1.0 8 1
78 {} {0.911102822486 0.913212290948 0.000721236061201} Pt9 1.0 9 1
78 {} {0.910907295569 0.663230335319 0.000531401846911} Pt10 1.0 10 1
78 {} {0.661228840781 0.913037423175 0.000622833474461} Pt11 1.0 11 1
78 {} {0.161072195617 0.663316502817 0.000446003394292} Pt12 1.0 12 1
78 {} {0.661458435357 0.162753556905 0.000832692124597} Pt13 1.0 13 1
78 {} {0.411497980501 0.412912269428 0.000542045236544} Pt14 1.0 14 1
78 {} {0.411242820661 0.163017867763 0.00096195108269} Pt15 1.0 15 1
78 {} {0.161331278943 0.412888587409 0.000807638851519} Pt16 1.0 16 1
78 {} {0.744741740963 0.746137859235 0.0797140111059} Pt17 1.0 17 1
78 {} {0.745109525623 0.496060443216 0.0796699808523} Pt18 1.0 18 1
78 {} {0.495021053954 0.746386884812 0.0796207364808} Pt19 1.0 19 1
78 {} {-0.00507034730896 0.496083819521 0.0796348938058} Pt20 1.0 20 1
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78 {} {0.245045415083 -0.00323890311147 0.0795120598085} Pt23 1.0 23 1
78 {} {-0.00423170207533 0.246349433378 0.0799924849077} Pt24 1.0 24 1
78 {} {0.495327770742 0.495790626043 0.0793840310569} Pt25 1.0 25 1
78 {} {0.244755737759 0.746318300925 0.0791979748096} Pt26 1.0 26 1
78 {} {0.245208310486 0.495906568093 0.0793435117038} Pt27 1.0 27 1
78 {} {-0.00535369009773 0.746063786414 0.07937741001} Pt28 1.0 28 1
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1 {} {0.540564000387 0.399005354166 0.318635486863} H1 1.0 65 1
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1 {} {0.106108075048 0.62403655612 0.322263527642} H4 1.0 68 1
8 {} {0.444643647976 0.467254498387 0.311563429936} O1 1.0 69 1
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16 {} {0.465662971113 0.406478627223 0.405597962634} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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