./iterations/neb0_image03_iter41.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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
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78 {} {0.41111297155 0.663117859314 0.00103454478556} Pt3 1.0 3 1
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78 {} {0.911220149734 0.16287643688 0.00116490286716} Pt6 1.0 6 1
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78 {} {0.910843286473 0.663075974514 0.000942728114159} Pt10 1.0 10 1
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78 {} {0.661079433281 0.162914050682 0.00105690787303} Pt13 1.0 13 1
78 {} {0.411192328097 0.412923641495 0.0010696263459} Pt14 1.0 14 1
78 {} {0.411020768154 0.162888955788 0.00102563678318} Pt15 1.0 15 1
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78 {} {-0.00539189202012 0.495951526681 0.0798615191354} Pt20 1.0 20 1
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78 {} {-0.00538130488777 0.745823130951 0.0798922636263} Pt28 1.0 28 1
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1 {} {0.541710323956 0.39881901144 0.331271327983} H1 1.0 65 1
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1 {} {0.110473647852 0.63548686466 0.324829720073} H4 1.0 68 1
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16 {} {0.457718880685 0.486531021029 0.386968434698} 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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@end
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