./iterations/neb1_max2_image04_iter3.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_max2_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 {} {0.410916322417 0.663151679193 0.000808018184632} Pt3 1.0 3 1
78 {} {0.160753588788 0.91309063288 0.0010140260564} Pt4 1.0 4 1
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78 {} {0.660973633846 0.412945495707 0.0008739937556} Pt7 1.0 7 1
78 {} {0.160973045628 0.162930579909 0.00069164314131} Pt8 1.0 8 1
78 {} {0.910770566979 0.913045430409 0.00114877822535} Pt9 1.0 9 1
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78 {} {0.660676560194 0.912998937674 0.000785452955351} Pt11 1.0 11 1
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78 {} {0.660973002976 0.162720661104 0.000948232777016} Pt13 1.0 13 1
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78 {} {0.410990673967 0.162792707756 0.000889756005088} Pt15 1.0 15 1
78 {} {0.160874902659 0.412844275649 0.000605736252911} Pt16 1.0 16 1
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78 {} {-0.00506956908522 0.245327599785 0.0799011629496} Pt24 1.0 24 1
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16 {} {0.468273322866 0.45410213527 0.392323968199} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
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@end
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