iterations/neb0_image03_iter285.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

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	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.457722108653 0.261856487252 0.482122303494} O1 1 1
14 {} {0.324285780104 0.241003393635 0.57520726797} Si1 2 1
14 {} {0.589687612326 0.345090903009 0.431919741912} Si2 3 1
8 {} {0.544855224119 0.49152866944 0.372719158009} O2 4 1
8 {} {0.305339459703 0.363368496109 0.681778487042} O3 5 1
14 {} {0.250742550237 0.509988866413 0.7321234982} Si3 6 1
14 {} {0.563887535445 0.655630992035 0.372100506106} Si4 7 1
1 {} {0.341621600204 0.114896868221 0.651345631187} H1 8 1
1 {} {0.207973473553 0.235874643939 0.48336679231} H2 9 1
1 {} {0.651840304467 0.268556134807 0.320459177072} H3 10 1
1 {} {0.684460207704 0.363380048029 0.545906473493} H4 11 1
1 {} {0.103921521849 0.499758461056 0.75092715948} H5 12 1
1 {} {0.319686032164 0.547554200684 0.857170338671} H6 13 1
1 {} {0.428620059844 0.716958779839 0.363584482594} H7 14 1
1 {} {0.643735715618 0.695983161819 0.250425782692} H8 15 1
1 {} {0.63336979769 0.700252104725 0.497605765924} H10 16 1
8 {} {0.293533298371 0.630395222388 0.627446605885} O 17 1
1 {} {0.264803791983 0.630440561603 0.534848411956} 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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2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
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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2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
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