iterations/neb0_image02_iter65.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468312279181 0.23629784494 0.475674455001} O1 1 1
14 {} {0.329651303612 0.244042345513 0.56353646987} Si1 2 1
14 {} {0.595777575524 0.330679562684 0.431766854485} Si2 3 1
8 {} {0.543623104795 0.474673170872 0.374374707055} O2 4 1
8 {} {0.331805083733 0.375984175838 0.661531781283} O3 5 1
14 {} {0.266823646681 0.517288455877 0.714731819761} Si3 6 1
14 {} {0.528830234556 0.638327918307 0.380294609971} Si4 7 1
1 {} {0.323080394418 0.122668044045 0.649357630238} H1 8 1
1 {} {0.213044174819 0.252071685139 0.470975127213} H2 9 1
1 {} {0.666361553174 0.260284329485 0.321857061019} H3 10 1
1 {} {0.682763146013 0.354625500203 0.550410924663} H4 11 1
1 {} {0.121249547785 0.497039801438 0.737163632495} H5 12 1
1 {} {0.340372977216 0.556059878607 0.838574100236} H6 13 1
1 {} {0.387031222901 0.677249469625 0.357417090333} H7 14 1
1 {} {0.614913944438 0.697997090921 0.274493358359} H8 15 1
1 {} {0.576624760676 0.691109928193 0.51249426557} H10 16 1
8 {} {0.280666490446 0.634708002993 0.600303618484} O 17 1
1 {} {0.339154686738 0.711410759078 0.616100478076} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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