iterations/neb0_image07_iter178.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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 {} {0.471468500585 0.239825237065 0.494022756517} O1 1 1
14 {} {0.332552464585 0.221930680371 0.579081839655} Si1 2 1
14 {} {0.61655229187 0.303537714959 0.451217734133} Si2 3 1
8 {} {0.599418859142 0.464226474263 0.419442034502} O2 4 1
8 {} {0.304159295458 0.34829948269 0.682235327599} O3 5 1
14 {} {0.290723263349 0.509840002972 0.654748569013} Si3 6 1
14 {} {0.495132541181 0.590394845228 0.437315117349} Si4 7 1
1 {} {0.345541337861 0.10032180972 0.662777739448} H1 8 1
1 {} {0.222041235656 0.212657744213 0.478986156206} H2 9 1
1 {} {0.664844502687 0.236406414669 0.327816212297} H3 10 1
1 {} {0.712650436736 0.28300428313 0.563263876281} H4 11 1
1 {} {0.147485302143 0.549033130533 0.656708777865} H5 12 1
1 {} {0.368906389291 0.584091024943 0.757143410388} H6 13 1
1 {} {0.347067991371 0.904099322399 0.4975816065} H7 14 1
1 {} {0.461072940291 0.645923146318 0.303854485329} H8 15 1
1 {} {0.559573035045 0.691297309622 0.526160789255} H10 16 1
8 {} {0.353350707196 0.543146824745 0.50514918048} O 17 1
1 {} {0.317544875549 0.844482364663 0.533552208085} 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