iterations/neb0_image05_iter97.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.471126985962 0.226111601232 0.490189430108} O1 1 1
14 {} {0.331813889025 0.223273916926 0.575116462432} Si1 2 1
14 {} {0.590782978382 0.332653810137 0.446799737014} Si2 3 1
8 {} {0.531763820532 0.482211757101 0.419985154753} O2 4 1
8 {} {0.326189685849 0.356708195829 0.673841774344} O3 5 1
14 {} {0.287526348961 0.514309660267 0.681291638304} Si3 6 1
14 {} {0.501391037173 0.649246639413 0.427937599932} Si4 7 1
1 {} {0.326710520554 0.101369346183 0.659881430923} H1 8 1
1 {} {0.214944249711 0.23049110527 0.483915755951} H2 9 1
1 {} {0.64952387859 0.279179767938 0.321292863935} H3 10 1
1 {} {0.6897747624 0.330334233223 0.558426356295} H4 11 1
1 {} {0.141698300635 0.539565635684 0.674743755062} H5 12 1
1 {} {0.358002186064 0.574714192231 0.796759948176} H6 13 1
1 {} {0.40577333945 0.77513899978 0.434935033769} H7 14 1
1 {} {0.529726150383 0.674903068992 0.284778139596} H8 15 1
1 {} {0.600396600869 0.696824090466 0.529005636131} H10 16 1
8 {} {0.339660761521 0.595174722821 0.543161227173} O 17 1
1 {} {0.313280600908 0.69030718851 0.528996054275} 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