./iterations/neb0_image03_iter54.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.660663740453 0.662980371376 0.000814670252497} Pt1 1.0 1 1
78 {} {0.411032527737 0.912890950018 0.00066586693594} Pt2 1.0 2 1
78 {} {0.410958959357 0.663073419894 0.000876500461942} Pt3 1.0 3 1
78 {} {0.160738163338 0.91293458552 0.00100364750034} Pt4 1.0 4 1
78 {} {0.910648850277 0.412983235355 0.000907504050137} Pt5 1.0 5 1
78 {} {0.911056496751 0.162712352448 0.00125130900167} Pt6 1.0 6 1
78 {} {0.660895258093 0.412926602667 0.00096634563973} Pt7 1.0 7 1
78 {} {0.160948050942 0.163030875724 0.000906084555604} Pt8 1.0 8 1
78 {} {0.910751193594 0.912985499243 0.00114483550617} Pt9 1.0 9 1
78 {} {0.910483131981 0.663113149487 0.000691974940273} Pt10 1.0 10 1
78 {} {0.66069732878 0.912948709397 0.000836191669773} Pt11 1.0 11 1
78 {} {0.160865430966 0.663007511331 0.000706892613222} Pt12 1.0 12 1
78 {} {0.660873359719 0.162771962816 0.00106315949689} Pt13 1.0 13 1
78 {} {0.411164466184 0.412709183574 0.000888956317574} Pt14 1.0 14 1
78 {} {0.410951191502 0.162728008928 0.000940486209331} Pt15 1.0 15 1
78 {} {0.16088820094 0.412741509207 0.000699351930229} Pt16 1.0 16 1
78 {} {0.744242350755 0.745919090795 0.0798346769683} Pt17 1.0 17 1
78 {} {0.744596221917 0.495605411851 0.0798772323567} Pt18 1.0 18 1
78 {} {0.494626276427 0.74598876406 0.079798502045} Pt19 1.0 19 1
78 {} {-0.00578303197165 0.495780778515 0.0795321708753} Pt20 1.0 20 1
78 {} {0.494629095167 -0.00426840616991 0.0800062355466} Pt21 1.0 21 1
78 {} {0.244775177586 0.245774751675 0.0799080977609} Pt22 1.0 22 1
78 {} {0.244550863952 -0.00379986467492 0.0796553176125} Pt23 1.0 23 1
78 {} {-0.00529898527432 0.245658788658 0.0800544160164} Pt24 1.0 24 1
78 {} {0.494803012387 0.495491000924 0.0796976223385} Pt25 1.0 25 1
78 {} {0.244313753793 0.745848743801 0.0796610386749} Pt26 1.0 26 1
78 {} {0.244408761294 0.495554779407 0.0792970425017} Pt27 1.0 27 1
78 {} {-0.00571037170509 0.745796750624 0.0797368820059} Pt28 1.0 28 1
78 {} {0.744703587332 0.245455356021 0.0800510576057} Pt29 1.0 29 1
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78 {} {0.161179726402 0.160957118407 0.237106044589} Pt57 1.0 57 1
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1 {} {0.535341668855 0.421713019075 0.330012391099} H1 1.0 65 1
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1 {} {0.248453245753 0.502119793886 0.32860486639} H3 1.0 67 1
1 {} {0.106817210992 0.641861763735 0.327444010291} H4 1.0 68 1
8 {} {0.444285039846 0.505562354872 0.319489630537} O1 1.0 69 1
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8 {} {0.589441059719 0.340111878373 0.375883918601} O3 1.0 71 1
8 {} {0.348138547509 0.456977310511 0.401771029811} O4 1.0 72 1
16 {} {0.469883643943 0.469392725026 0.39368533029} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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