iterations/neb0_image03_iter50.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 {} {0.468200572509 0.230249708665 0.479729830267} O1 1 1
14 {} {0.330179977943 0.23926333599 0.568697562491} Si1 2 1
14 {} {0.59089365611 0.331114958492 0.434760926421} Si2 3 1
8 {} {0.531353828141 0.475730570181 0.385980157658} O2 4 1
8 {} {0.332270515659 0.373525028083 0.66262985551} O3 5 1
14 {} {0.272765832405 0.519320617609 0.707672292275} Si3 6 1
14 {} {0.526923321314 0.641094152369 0.390328997696} Si4 7 1
1 {} {0.328446096456 0.121025791887 0.658759122807} H1 8 1
1 {} {0.2130703976 0.240289348512 0.47633306089} H2 9 1
1 {} {0.659704710241 0.263439279779 0.321074910751} H3 10 1
1 {} {0.685691425756 0.349185382425 0.549889487965} H4 11 1
1 {} {0.124775467732 0.515054223415 0.719822268653} H5 12 1
1 {} {0.339057249538 0.560083919693 0.83358590837} H6 13 1
1 {} {0.389299643136 0.693867732919 0.376777956097} H7 14 1
1 {} {0.602769960782 0.691968164641 0.272278496625} H8 15 1
1 {} {0.587904700267 0.689729807389 0.51770302375} H10 16 1
8 {} {0.314882406198 0.621402624515 0.583916627025} O 17 1
1 {} {0.31189634999 0.71617331964 0.591117503131} 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