iterations/neb0_image05_iter78.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.469730473212 0.223730006531 0.486899435725} O1 1 1
14 {} {0.332071629792 0.224936153964 0.575048257287} Si1 2 1
14 {} {0.589345032061 0.33031651523 0.443645887534} Si2 3 1
8 {} {0.5282395433 0.478730732273 0.418681376316} O2 4 1
8 {} {0.32792919346 0.357601132339 0.674746358574} O3 5 1
14 {} {0.288916369521 0.515942231979 0.683262402722} Si3 6 1
14 {} {0.503581646278 0.645835192509 0.428261512131} Si4 7 1
1 {} {0.32702986031 0.104905182576 0.662401633922} H1 8 1
1 {} {0.215340279884 0.232673803032 0.483225363236} H2 9 1
1 {} {0.652331971902 0.277971808158 0.319133875312} H3 10 1
1 {} {0.686190663445 0.33701017278 0.556173771102} H4 11 1
1 {} {0.141757633562 0.540577033818 0.675930454766} H5 12 1
1 {} {0.353032039889 0.573000410797 0.805717561116} H6 13 1
1 {} {0.395076090551 0.768323807737 0.433494540632} H7 14 1
1 {} {0.533622703775 0.675850963228 0.286286263467} H8 15 1
1 {} {0.598449342434 0.695928323936 0.531112730858} H10 16 1
8 {} {0.346449455025 0.596900961026 0.547240992124} O 17 1
1 {} {0.320992174075 0.692283511123 0.519795568545} 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