./iterations/neb0_image02_iter50.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
78 {} {0.661146810961 0.663281929026 0.000690262798682} Pt1 1.0 1 1
78 {} {0.4112889626 0.913269266917 0.000410484632324} Pt2 1.0 2 1
78 {} {0.41143124783 0.663404666018 0.000719720129909} Pt3 1.0 3 1
78 {} {0.161188035569 0.913360130021 0.000661040103376} Pt4 1.0 4 1
78 {} {0.911337098656 0.413127329395 0.000778232707842} Pt5 1.0 5 1
78 {} {0.911623930491 0.163033663727 0.00100783219757} Pt6 1.0 6 1
78 {} {0.661467147893 0.413193102747 0.000755680200518} Pt7 1.0 7 1
78 {} {0.161548276981 0.163407939217 0.000845003009457} Pt8 1.0 8 1
78 {} {0.911172645505 0.913264194429 0.000760170320722} Pt9 1.0 9 1
78 {} {0.910955263968 0.663255365457 0.000573076834015} Pt10 1.0 10 1
78 {} {0.661272204804 0.913086069163 0.000637023326796} Pt11 1.0 11 1
78 {} {0.161155591976 0.663386133908 0.000537373892232} Pt12 1.0 12 1
78 {} {0.661513532645 0.162839149505 0.000861010551838} Pt13 1.0 13 1
78 {} {0.411548354546 0.412973868214 0.000579314784016} Pt14 1.0 14 1
78 {} {0.41123009302 0.163043959211 0.00094318669328} Pt15 1.0 15 1
78 {} {0.161362846697 0.412918986316 0.000830360626236} Pt16 1.0 16 1
78 {} {0.744737869636 0.746155416014 0.0797086320976} Pt17 1.0 17 1
78 {} {0.744962903299 0.496159550847 0.0797381231809} Pt18 1.0 18 1
78 {} {0.495066224946 0.746380015428 0.0796954181197} Pt19 1.0 19 1
78 {} {-0.00502469316406 0.496075350573 0.0796865219995} Pt20 1.0 20 1
78 {} {0.495046328031 -0.00390079628893 0.0797879094629} Pt21 1.0 21 1
78 {} {0.245667935443 0.24668885683 0.0804445022105} Pt22 1.0 22 1
78 {} {0.245169279637 -0.00340773772135 0.0795601258888} Pt23 1.0 23 1
78 {} {-0.00424598922418 0.246352228985 0.0799894366908} Pt24 1.0 24 1
78 {} {0.495413080785 0.49578931814 0.0794853101695} Pt25 1.0 25 1
78 {} {0.244877737554 0.746314435373 0.0792950466195} Pt26 1.0 26 1
78 {} {0.245282436985 0.495933626279 0.0793946806681} Pt27 1.0 27 1
78 {} {-0.00529983359784 0.746085946622 0.0794186565207} Pt28 1.0 28 1
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78 {} {0.744571314 -0.0036617207626 0.0799090988864} Pt30 1.0 30 1
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78 {} {0.662410244711 0.662709977561 0.237068139819} Pt64 1.0 64 1
1 {} {0.540939616517 0.39696107744 0.318629965512} H1 1.0 65 1
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1 {} {0.106620186543 0.623579835958 0.322250497211} H4 1.0 68 1
8 {} {0.443713989766 0.466052299386 0.311742326933} O1 1.0 69 1
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8 {} {0.590110970915 0.403789821282 0.386586452783} O3 1.0 71 1
8 {} {0.328124036732 0.533831674056 0.403835722049} O4 1.0 72 1
16 {} {0.464571353048 0.410160834835 0.404278919335} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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