iterations/neb0_image02_iter31.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 {} {0.468492326218 0.23846668134 0.474678884791} O1 1 1
14 {} {0.330080908496 0.245962827028 0.561794337749} Si1 2 1
14 {} {0.596949347055 0.331385346617 0.431982187215} Si2 3 1
8 {} {0.543893506425 0.475976836899 0.37413927289} O2 4 1
8 {} {0.333395810553 0.378346010959 0.660040061795} O3 5 1
14 {} {0.270418063342 0.518374692049 0.717046567444} Si3 6 1
14 {} {0.529237170274 0.640527298062 0.378345073508} Si4 7 1
1 {} {0.321377273651 0.122633630647 0.645172131014} H1 8 1
1 {} {0.214575118591 0.253640639239 0.468092792819} H2 9 1
1 {} {0.669283152764 0.252897863371 0.329214910796} H3 10 1
1 {} {0.685145512934 0.347117548613 0.550699114005} H4 11 1
1 {} {0.125111135993 0.498312221571 0.736582254618} H5 12 1
1 {} {0.34121734753 0.543672813602 0.846420023282} H6 13 1
1 {} {0.388305117146 0.682060965659 0.357502672472} H7 14 1
1 {} {0.609783769169 0.702573630822 0.26841216534} H8 15 1
1 {} {0.566224637724 0.686676191089 0.515576135354} H10 16 1
8 {} {0.280893802533 0.636219795779 0.604402798043} O 17 1
1 {} {0.335702146985 0.717672970576 0.610956605113} 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