iterations/neb0_image06_iter23.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.46951706739 0.226392962138 0.481766325639} O1 1 1
14 {} {0.331351780421 0.232716309762 0.573642737264} Si1 2 1
14 {} {0.599559326687 0.316364094712 0.438630593993} Si2 3 1
8 {} {0.548573775847 0.469457943139 0.391361301049} O2 4 1
8 {} {0.331834555904 0.366738357627 0.668258273252} O3 5 1
14 {} {0.287336590985 0.523519668636 0.687417876224} Si3 6 1
14 {} {0.502702544477 0.620842466445 0.43373173686} Si4 7 1
1 {} {0.330100826086 0.111326947235 0.66122852484} H1 8 1
1 {} {0.215187892991 0.234237944797 0.478374404181} H2 9 1
1 {} {0.666976722809 0.240115368568 0.32703281721} H3 10 1
1 {} {0.694688258198 0.329212235466 0.554724422126} H4 11 1
1 {} {0.135678410842 0.515323047062 0.705282932128} H5 12 1
1 {} {0.340263407701 0.554525391786 0.824913194739} H6 13 1
1 {} {0.347993872476 0.791149485237 0.425241408762} H7 14 1
1 {} {0.533568482186 0.685320793592 0.296750168695} H8 15 1
1 {} {0.590552999082 0.680161045486 0.532992191071} H10 16 1
8 {} {0.349919234494 0.613138414916 0.561760356618} O 17 1
1 {} {0.334280396746 0.761975478224 0.487948727759} 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