iterations/neb0_image04_iter227.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.465221560655 0.258318629225 0.488844377367} O1 1 1
14 {} {0.325752984717 0.229394279055 0.56947346546} Si1 2 1
14 {} {0.594480546655 0.348282819951 0.445792268012} Si2 3 1
8 {} {0.550736057751 0.50332376303 0.422203057611} O2 4 1
8 {} {0.28970494093 0.348453001754 0.676697093495} O3 5 1
14 {} {0.247418039852 0.504681561151 0.703548238128} Si3 6 1
14 {} {0.572281414753 0.664451371536 0.400201264345} Si4 7 1
1 {} {0.342333126514 0.103679591815 0.647566339329} H1 8 1
1 {} {0.216747991645 0.215915835177 0.468260001767} H2 9 1
1 {} {0.64718177173 0.290718588929 0.320551726941} H3 10 1
1 {} {0.697222013445 0.344164266949 0.552281737007} H4 11 1
1 {} {0.105775648729 0.514873540839 0.751129810949} H5 12 1
1 {} {0.344241734215 0.558044907907 0.803717206561} H6 13 1
1 {} {0.444071208496 0.734176078316 0.427682820481} H7 14 1
1 {} {0.613342905691 0.691359910835 0.259074721057} H8 15 1
1 {} {0.680843070959 0.714528238937 0.490005322627} H10 16 1
8 {} {0.261616723858 0.583218890694 0.558790910173} O 17 1
1 {} {0.211114253701 0.664932573291 0.545237812359} 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
1 0 0 0
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
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
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