./neb1_max1_image02.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_max1_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 {} {0.415825644912 0.915987513858 -0.000663237780434} Pt2 1.0 2 1
78 {} {0.415801598462 0.666197175593 -0.000666288259972} Pt3 1.0 3 1
78 {} {0.165702442407 0.916184502157 -0.000834509366369} Pt4 1.0 4 1
78 {} {0.915740349988 0.416036036365 -0.000473555825641} Pt5 1.0 5 1
78 {} {0.915606487692 0.166093855969 -0.00074373142823} Pt6 1.0 6 1
78 {} {0.665827962146 0.416006835528 -0.000784574517472} Pt7 1.0 7 1
78 {} {0.165697871633 0.166152323806 -0.000461301943278} Pt8 1.0 8 1
78 {} {0.91555553362 0.91636582799 -0.000798730815783} Pt9 1.0 9 1
78 {} {0.915601596017 0.666222211006 -0.000576961794344} Pt10 1.0 10 1
78 {} {0.66574605264 0.916112159429 -0.000769698143923} Pt11 1.0 11 1
78 {} {0.165685698356 0.666232020519 -0.000650785331431} Pt12 1.0 12 1
78 {} {0.666005753347 0.165968017019 -0.000761308409884} Pt13 1.0 13 1
78 {} {0.415876680531 0.416020461546 -0.000636643770556} Pt14 1.0 14 1
78 {} {0.415860097145 0.165972941791 -0.000517427428823} Pt15 1.0 15 1
78 {} {0.165709701252 0.416047538871 -0.000564061360968} Pt16 1.0 16 1
78 {} {0.749258525398 0.749064589951 0.0787044524829} Pt17 1.0 17 1
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78 {} {0.499266899694 0.749273927479 0.0788679144924} Pt19 1.0 19 1
78 {} {-9.5431677007e-05 0.498895756434 0.0792818261163} Pt20 1.0 20 1
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78 {} {0.248732871948 0.249959228101 0.0792791437572} Pt22 1.0 22 1
78 {} {0.249394680992 -0.000540379430453 0.0786303553145} Pt23 1.0 23 1
78 {} {-5.07860807642e-05 0.2499856778 0.0790865149393} Pt24 1.0 24 1
78 {} {0.499225540366 0.499476712833 0.078523793839} Pt25 1.0 25 1
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78 {} {0.24885427893 0.499054379415 0.0789328984961} Pt27 1.0 27 1
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78 {} {0.749181472198 -0.000430198350994 0.0786358028373} Pt30 1.0 30 1
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1 {} {0.489727563264 0.356017655708 0.325777798768} H1 1.0 65 1
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1 {} {0.0871214943214 0.528828691347 0.320194808988} H4 1.0 68 1
8 {} {0.397931707414 0.440364655401 0.330411352306} O1 1.0 69 1
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16 {} {0.416404601916 0.458198604583 0.416053758292} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}}
@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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