iterations/neb0_image09_iter168.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471807031331 0.216949964739 0.493955036311} O1 1 1
14 {} {0.334003837492 0.215501667904 0.582611159908} Si1 2 1
14 {} {0.605662226461 0.298708721437 0.444509171324} Si2 3 1
8 {} {0.567195364076 0.452211020936 0.400547409004} O2 4 1
8 {} {0.323340197695 0.349693767416 0.678247625724} O3 5 1
14 {} {0.299190806045 0.512124412848 0.672749078539} Si3 6 1
14 {} {0.510068180105 0.597861147117 0.451750904185} Si4 7 1
1 {} {0.33592082371 0.096813912626 0.67192557123} H1 8 1
1 {} {0.218377346112 0.212987395396 0.488617259008} H2 9 1
1 {} {0.659432417972 0.229143297803 0.325066051834} H3 10 1
1 {} {0.704449186985 0.302478364982 0.556225638361} H4 11 1
1 {} {0.153789800157 0.540425632442 0.658728148271} H5 12 1
1 {} {0.355088118176 0.568519746834 0.79868358259} H6 13 1
1 {} {0.319272777689 0.902180167781 0.424651596834} H7 14 1
1 {} {0.473871770251 0.677258623043 0.331693432241} H8 15 1
1 {} {0.614595521413 0.665089060217 0.533875910462} H10 16 1
8 {} {0.373978777396 0.578579777885 0.542573196097} O 17 1
1 {} {0.290041924669 0.855991236646 0.474646961641} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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