iterations/neb0_image09_iter245.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472504147094 0.21488599895 0.494187718232} O1 1 1
14 {} {0.333388736152 0.215050268513 0.581705981007} Si1 2 1
14 {} {0.606566995168 0.295794942523 0.445587445841} Si2 3 1
8 {} {0.57022354833 0.451044051908 0.405331321616} O2 4 1
8 {} {0.322538506379 0.349776826397 0.675501052986} O3 5 1
14 {} {0.300543156941 0.51288291952 0.672505459246} Si3 6 1
14 {} {0.51184816863 0.59700779827 0.452375909543} Si4 7 1
1 {} {0.334139699719 0.0971317132604 0.671883464895} H1 8 1
1 {} {0.219041387258 0.21063220192 0.486262043601} H2 9 1
1 {} {0.658943034782 0.228399057719 0.324352049589} H3 10 1
1 {} {0.705897621506 0.295667010067 0.556549408926} H4 11 1
1 {} {0.155824908026 0.543653947793 0.659576890711} H5 12 1
1 {} {0.358323413449 0.567033588011 0.79822618405} H6 13 1
1 {} {0.315367577721 0.915413038863 0.433417966171} H7 14 1
1 {} {0.475233752337 0.672885258319 0.330372904706} H8 15 1
1 {} {0.614797267152 0.666845795676 0.534064229353} H10 16 1
8 {} {0.375388647539 0.57981666839 0.542565830888} O 17 1
1 {} {0.279515567271 0.858596858762 0.466591774974} 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
12 5 0 0
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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