./iterations/neb0_image04_iter50.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
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78 {} {0.410524366316 0.912991567576 0.000687553291997} Pt2 1.0 2 1
78 {} {0.41057194396 0.663028580084 0.00111449949771} Pt3 1.0 3 1
78 {} {0.160503921459 0.912845671194 0.00131994183637} Pt4 1.0 4 1
78 {} {0.910229528557 0.412780517943 0.000939945872021} Pt5 1.0 5 1
78 {} {0.910793863824 0.162531186094 0.00120408797386} Pt6 1.0 6 1
78 {} {0.660574650509 0.412903625426 0.00109200446197} Pt7 1.0 7 1
78 {} {0.160604121782 0.162648912414 0.000656741681486} Pt8 1.0 8 1
78 {} {0.910589372511 0.912907449002 0.00148923584185} Pt9 1.0 9 1
78 {} {0.910173958456 0.663117885248 0.000856984562582} Pt10 1.0 10 1
78 {} {0.66032245882 0.912923667882 0.000963279717504} Pt11 1.0 11 1
78 {} {0.160605023745 0.662961442788 0.00107321492247} Pt12 1.0 12 1
78 {} {0.660590290845 0.162740141613 0.00108993889289} Pt13 1.0 13 1
78 {} {0.41086258198 0.412729970609 0.00114776763082} Pt14 1.0 14 1
78 {} {0.410658178829 0.162601343374 0.000956173596978} Pt15 1.0 15 1
78 {} {0.160592890292 0.412717437131 0.000778315214791} Pt16 1.0 16 1
78 {} {0.743846818154 0.745767709035 0.0798867368989} Pt17 1.0 17 1
78 {} {0.743810724112 0.495416718836 0.0801430115174} Pt18 1.0 18 1
78 {} {0.493931342254 0.746022421443 0.0799535814686} Pt19 1.0 19 1
78 {} {-0.00624831541174 0.495669614518 0.0794492291772} Pt20 1.0 20 1
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78 {} {0.244214679229 0.245291503502 0.0796479824886} Pt22 1.0 22 1
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78 {} {0.494190874995 0.495694720231 0.0801551674876} Pt25 1.0 25 1
78 {} {0.244037451092 0.745416482968 0.0803341652949} Pt26 1.0 26 1
78 {} {0.244230114307 0.495439997626 0.0797287606882} Pt27 1.0 27 1
78 {} {-0.00566313013284 0.745447045141 0.0802017458726} Pt28 1.0 28 1
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1 {} {0.584713286905 0.35172299697 0.328199922676} H1 1.0 65 1
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1 {} {0.108086286328 0.654362035579 0.331361911354} H4 1.0 68 1
8 {} {0.430761953269 0.585347175041 0.339699596104} O1 1.0 69 1
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8 {} {0.603281614444 0.342273532609 0.361176997117} O3 1.0 71 1
8 {} {0.340838896761 0.454207363745 0.382192491107} O4 1.0 72 1
16 {} {0.461467743245 0.476986776748 0.381889112347} 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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