./iterations/neb0_image02_iter15.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
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78 {} {0.412386180308 0.913754345146 0.000662560380381} Pt2 1.0 2 1
78 {} {0.412409779246 0.663839083948 0.000768456023652} Pt3 1.0 3 1
78 {} {0.162379648585 0.913885870765 0.000658210693856} Pt4 1.0 4 1
78 {} {0.912399787816 0.413721798709 0.000757023965559} Pt5 1.0 5 1
78 {} {0.912370909233 0.163807085242 0.000696162667581} Pt6 1.0 6 1
78 {} {0.662407730071 0.413797683802 0.000674156753247} Pt7 1.0 7 1
78 {} {0.162304389626 0.16383854844 0.000730512352913} Pt8 1.0 8 1
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78 {} {0.912303682977 0.663878113525 0.000743837105647} Pt10 1.0 10 1
78 {} {0.662350058903 0.913804016183 0.000706073304021} Pt11 1.0 11 1
78 {} {0.162369027208 0.663846701757 0.00077020499967} Pt12 1.0 12 1
78 {} {0.66247353698 0.163728470952 0.000705776094846} Pt13 1.0 13 1
78 {} {0.412449818543 0.41378775595 0.000771868082122} Pt14 1.0 14 1
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78 {} {0.162384556172 0.413787384449 0.000718875632509} Pt16 1.0 16 1
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1 {} {0.523990912309 0.373615501795 0.321247592424} H1 1.0 65 1
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1 {} {0.108214566999 0.604774737332 0.322410780396} H4 1.0 68 1
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8 {} {0.304099229937 0.549457221239 0.399025700431} O4 1.0 72 1
16 {} {0.448292866794 0.440663472314 0.396840151052} 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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	CellOffset2	int	{{0 0 0}}
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@end
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