iterations/neb0_image07_iter127.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
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@end
@data
8 {} {0.469646830773 0.226611831928 0.491230309151} O1 1 1
14 {} {0.330173748741 0.222391659765 0.578102635578} Si1 2 1
14 {} {0.605227744853 0.309219614543 0.447770081016} Si2 3 1
8 {} {0.573265812638 0.465315930401 0.408142482126} O2 4 1
8 {} {0.321565279687 0.352097353406 0.679257007017} O3 5 1
14 {} {0.297057181833 0.515155697251 0.670237601979} Si3 6 1
14 {} {0.503311066293 0.608488061488 0.448807921981} Si4 7 1
1 {} {0.329996016022 0.09934718139 0.661245913064} H1 8 1
1 {} {0.214489980241 0.223721419131 0.483820585847} H2 9 1
1 {} {0.658116827539 0.242471929237 0.325801756494} H3 10 1
1 {} {0.703050343599 0.312085998704 0.561145212125} H4 11 1
1 {} {0.151123557456 0.542159316178 0.663061696533} H5 12 1
1 {} {0.359862392539 0.576187068013 0.790636271458} H6 13 1
1 {} {0.348127741139 0.839028588342 0.442201688151} H7 14 1
1 {} {0.47126646467 0.677577193107 0.321930286233} H8 15 1
1 {} {0.594470365325 0.691820244987 0.533896318926} H10 16 1
8 {} {0.364756086834 0.576877567328 0.532703645962} O 17 1
1 {} {0.314578650196 0.791961248227 0.491066518497} H14 18 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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14 6 0 0
16 5 0 2
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4 1 0 0
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7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end