./iterations/neb0_image03_iter62.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.411069760714 0.912786358708 0.000646734010534} Pt2 1.0 2 1
78 {} {0.410876276112 0.662984710744 0.000730785169882} Pt3 1.0 3 1
78 {} {0.160563336157 0.912899340094 0.000976104129348} Pt4 1.0 4 1
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78 {} {0.910932721321 0.162598573684 0.00121836549023} Pt6 1.0 6 1
78 {} {0.66088021675 0.412812686843 0.000875957589463} Pt7 1.0 7 1
78 {} {0.160809991225 0.162960935263 0.000871182295389} Pt8 1.0 8 1
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78 {} {0.910371044596 0.663125041513 0.000563051790559} Pt10 1.0 10 1
78 {} {0.660634549798 0.912871089982 0.000785479942543} Pt11 1.0 11 1
78 {} {0.160652113567 0.662979808487 0.000507423197976} Pt12 1.0 12 1
78 {} {0.660831299744 0.16259438928 0.00100685940397} Pt13 1.0 13 1
78 {} {0.411061930691 0.412612930138 0.000701918949477} Pt14 1.0 14 1
78 {} {0.410982793654 0.162652011886 0.000879967601505} Pt15 1.0 15 1
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78 {} {0.744782019459 0.495470066246 0.0797869214993} Pt18 1.0 18 1
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78 {} {-0.00591718767451 0.49575087067 0.0793710497783} Pt20 1.0 20 1
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1 {} {0.534440952031 0.428088987994 0.324775542084} H1 1.0 65 1
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1 {} {0.106180264508 0.644671646 0.328996610977} H4 1.0 68 1
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16 {} {0.474166027024 0.456765530127 0.397611356586} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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