./iterations/neb0_image04_iter59.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.660465305773 0.66293916255 0.000800252948457} Pt1 1.0 1 1
78 {} {0.410700256248 0.913040559685 0.000635522395492} Pt2 1.0 2 1
78 {} {0.4106948725 0.66309999288 0.00100943939926} Pt3 1.0 3 1
78 {} {0.160620968587 0.912941937871 0.00126987836319} Pt4 1.0 4 1
78 {} {0.910323589482 0.412865431278 0.000815819806797} Pt5 1.0 5 1
78 {} {0.91081821884 0.162616198702 0.0011473159956} Pt6 1.0 6 1
78 {} {0.660709648072 0.412936328765 0.00102110009432} Pt7 1.0 7 1
78 {} {0.160705765583 0.162731662941 0.000600583200292} Pt8 1.0 8 1
78 {} {0.910648916095 0.912985399093 0.00142418734055} Pt9 1.0 9 1
78 {} {0.910272868068 0.663216791663 0.00073796883565} Pt10 1.0 10 1
78 {} {0.660400356603 0.913013237529 0.000892961744602} Pt11 1.0 11 1
78 {} {0.160646524399 0.663079909684 0.00092124445276} Pt12 1.0 12 1
78 {} {0.660729725695 0.162784216365 0.00103385675585} Pt13 1.0 13 1
78 {} {0.410960502419 0.412808402678 0.000990554797675} Pt14 1.0 14 1
78 {} {0.410816240202 0.162686471212 0.000851947285898} Pt15 1.0 15 1
78 {} {0.160653664718 0.412834692368 0.000579200718193} Pt16 1.0 16 1
78 {} {0.744027277525 0.745727117639 0.0798389591449} Pt17 1.0 17 1
78 {} {0.744258392112 0.495256490073 0.0800373283901} Pt18 1.0 18 1
78 {} {0.494133324257 0.745977871479 0.079864042868} Pt19 1.0 19 1
78 {} {-0.00608677963671 0.495521343577 0.0793223821978} Pt20 1.0 20 1
78 {} {0.494241299376 -0.00438695423879 0.0800399817308} Pt21 1.0 21 1
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78 {} {0.244449230397 -0.0042596797128 0.0798446913968} Pt23 1.0 23 1
78 {} {-0.0055653208975 0.244811942314 0.079873341936} Pt24 1.0 24 1
78 {} {0.494281367487 0.495633970298 0.0800077073168} Pt25 1.0 25 1
78 {} {0.244083629623 0.745436654062 0.0801835498657} Pt26 1.0 26 1
78 {} {0.244265206289 0.495286602402 0.0795455618288} Pt27 1.0 27 1
78 {} {-0.00556398970082 0.745408161168 0.080117000632} Pt28 1.0 28 1
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1 {} {0.584236868439 0.351380198149 0.327739242291} H1 1.0 65 1
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1 {} {0.104534053534 0.654304981429 0.332410334683} H4 1.0 68 1
8 {} {0.43082956068 0.586688547016 0.339815990555} O1 1.0 69 1
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16 {} {0.460288931288 0.480719321395 0.383745150046} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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