iterations/neb0_image03_iter55.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 {} {0.468234928307 0.230171377109 0.47971557267} O1 1 1
14 {} {0.330151285869 0.238907015523 0.56893961547} Si1 2 1
14 {} {0.590917199523 0.331358563945 0.434551808583} Si2 3 1
8 {} {0.531334413564 0.47584089177 0.386167726245} O2 4 1
8 {} {0.331400757768 0.373012912474 0.663820286676} O3 5 1
14 {} {0.272827708572 0.519488100068 0.707196103055} Si3 6 1
14 {} {0.527381009331 0.641294952038 0.390132046711} Si4 7 1
1 {} {0.328420873422 0.120629221128 0.659288124401} H1 8 1
1 {} {0.212676413641 0.240246679013 0.476420627864} H2 9 1
1 {} {0.659266780542 0.264720185365 0.31998300981} H3 10 1
1 {} {0.685110784124 0.350377375749 0.549910296107} H4 11 1
1 {} {0.124433181684 0.515051839183 0.720025844264} H5 12 1
1 {} {0.33884634914 0.560491407206 0.833875339934} H6 13 1
1 {} {0.389460351483 0.693773206089 0.375431418688} H7 14 1
1 {} {0.604026779149 0.690968453193 0.273544377906} H8 15 1
1 {} {0.589468923665 0.690343244762 0.516357234825} H10 16 1
8 {} {0.314768310227 0.618870482423 0.584753532472} O 17 1
1 {} {0.311360061976 0.716972055559 0.590945023356} 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