iterations/neb0_image03_iter136.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 {} {0.464125626783 0.246674648726 0.488775952393} O1 1 1
14 {} {0.327263754102 0.234930428832 0.578509661168} Si1 2 1
14 {} {0.584958201169 0.343254170923 0.43226424534} Si2 3 1
8 {} {0.525697169164 0.486853008375 0.382362739511} O2 4 1
8 {} {0.316521864866 0.35547649845 0.689371161773} O3 5 1
14 {} {0.267679900654 0.50953217779 0.718908531658} Si3 6 1
14 {} {0.545151511439 0.650269114547 0.375629409164} Si4 7 1
1 {} {0.332813066628 0.10618205322 0.652770145356} H1 8 1
1 {} {0.209186279709 0.239748051672 0.487876968839} H2 9 1
1 {} {0.64716151372 0.271164588938 0.317458717422} H3 10 1
1 {} {0.682206807388 0.367729117929 0.542534848406} H4 11 1
1 {} {0.118647188687 0.516552907881 0.724090490848} H5 12 1
1 {} {0.327790654649 0.548979879807 0.849090375039} H6 13 1
1 {} {0.41454669613 0.712674954245 0.343522609282} H7 14 1
1 {} {0.641702587503 0.679736513703 0.266095090556} H8 15 1
1 {} {0.600547519235 0.705436211639 0.501704992119} H10 16 1
8 {} {0.32452042816 0.605693793695 0.596522443926} O 17 1
1 {} {0.279565389692 0.691629894173 0.583569504554} 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