iterations/neb0_image03_iter68.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 {} {0.468269854589 0.232502319141 0.480775327137} O1 1 1
14 {} {0.330543078574 0.237448545341 0.569951755512} Si1 2 1
14 {} {0.59054916637 0.332047481552 0.433909247632} Si2 3 1
8 {} {0.530207700718 0.475976463958 0.387379279393} O2 4 1
8 {} {0.328112654347 0.369628221962 0.66712423377} O3 5 1
14 {} {0.272347939704 0.518363000502 0.708578529936} Si3 6 1
14 {} {0.528070794537 0.641141886998 0.388932041774} Si4 7 1
1 {} {0.327997506617 0.119028215028 0.659706192431} H1 8 1
1 {} {0.213222303465 0.240039718064 0.47831019184} H2 9 1
1 {} {0.657799043939 0.268227460224 0.318255849061} H3 10 1
1 {} {0.682523843321 0.352715209646 0.548746826053} H4 11 1
1 {} {0.123656719086 0.514257425632 0.720908857792} H5 12 1
1 {} {0.33782224851 0.560648611021 0.835823832039} H6 13 1
1 {} {0.391315763984 0.695519186893 0.370312476838} H7 14 1
1 {} {0.609935108302 0.689332564995 0.273551191232} H8 15 1
1 {} {0.593441581745 0.692593800154 0.514043465102} H10 16 1
8 {} {0.315952047092 0.618019889639 0.584380407729} O 17 1
1 {} {0.308318758117 0.715027953082 0.590368300431} 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