iterations/neb0_image06_iter82.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.469348304297 0.223520459426 0.48866488137} O1 1 1
14 {} {0.331014930567 0.224725851677 0.577805391524} Si1 2 1
14 {} {0.594151185208 0.319673796201 0.444001351373} Si2 3 1
8 {} {0.54303762228 0.469257201293 0.408729780126} O2 4 1
8 {} {0.325888332871 0.354184960881 0.679011115009} O3 5 1
14 {} {0.295591960289 0.515834606512 0.679130201764} Si3 6 1
14 {} {0.498874531049 0.620854615818 0.448203477138} Si4 7 1
1 {} {0.327219556169 0.103542997478 0.662867455729} H1 8 1
1 {} {0.216242090534 0.231358939481 0.484089970932} H2 9 1
1 {} {0.655254034617 0.269541951664 0.318892319929} H3 10 1
1 {} {0.688487434371 0.33231821362 0.557441677206} H4 11 1
1 {} {0.148097304928 0.539899157637 0.673130639043} H5 12 1
1 {} {0.351210705872 0.570011873821 0.806650916418} H6 13 1
1 {} {0.367831927434 0.789399236256 0.42900230179} H7 14 1
1 {} {0.505367387549 0.679830867026 0.310035151986} H8 15 1
1 {} {0.597762463175 0.693888577383 0.533164320564} H10 16 1
8 {} {0.365310335377 0.586514941985 0.547416126389} O 17 1
1 {} {0.329396000413 0.748159721576 0.482820911087} 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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3 16 5 {0 0 0} 0
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5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
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
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end