iterations/neb0_image02_iter199.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 {} {0.461831136347 0.25713672929 0.491221078986} O1 1 1
14 {} {0.327932726522 0.239770486124 0.584080794485} Si1 2 1
14 {} {0.584326061522 0.346435040529 0.429415880242} Si2 3 1
8 {} {0.528813848444 0.488147158764 0.368619271611} O2 4 1
8 {} {0.316285258713 0.359207733364 0.695343213611} O3 5 1
14 {} {0.248285008776 0.506025109483 0.728131319352} Si3 6 1
14 {} {0.555823484022 0.650679292079 0.359817938028} Si4 7 1
1 {} {0.3404392698 0.11016782298 0.656026192165} H1 8 1
1 {} {0.208982192836 0.240999018999 0.494743899531} H2 9 1
1 {} {0.643968895298 0.267922887357 0.318800753447} H3 10 1
1 {} {0.683616797731 0.375471926076 0.53663404369} H4 11 1
1 {} {0.101882110384 0.489868952339 0.74367318024} H5 12 1
1 {} {0.314987474403 0.555236534543 0.851553449895} H6 13 1
1 {} {0.429777249172 0.716486691265 0.315479872427} H7 14 1
1 {} {0.665041773734 0.680963053046 0.262627053795} H8 15 1
1 {} {0.592307476545 0.703917778353 0.495115485505} H10 16 1
8 {} {0.265603219733 0.611930102781 0.602240200687} O 17 1
1 {} {0.340182172662 0.672151663103 0.597534459856} 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