iterations/neb0_image01_iter116.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467219762259 0.244144774219 0.473653846025} O1 1 1
14 {} {0.328103353734 0.249858717692 0.560950689328} Si1 2 1
14 {} {0.598579820845 0.332663383132 0.429904808552} Si2 3 1
8 {} {0.553265465388 0.475783894203 0.363982210233} O2 4 1
8 {} {0.330548075723 0.379646347508 0.661320195287} O3 5 1
14 {} {0.262270431394 0.515013203519 0.725512343268} Si3 6 1
14 {} {0.532216098446 0.638830171426 0.371001578145} Si4 7 1
1 {} {0.320644587052 0.125962668339 0.642977062677} H1 8 1
1 {} {0.213201241013 0.259341075241 0.466613223529} H2 9 1
1 {} {0.670292380002 0.25428211684 0.326349617458} H3 10 1
1 {} {0.683729113673 0.357705362002 0.549796412831} H4 11 1
1 {} {0.117711899395 0.491201471477 0.748008359145} H5 12 1
1 {} {0.33672032301 0.543613513203 0.851354896846} H6 13 1
1 {} {0.390658868859 0.673160179288 0.33916880046} H7 14 1
1 {} {0.623089579508 0.704777781943 0.273125302717} H8 15 1
1 {} {0.563496843567 0.688758253922 0.509024276865} H10 16 1
8 {} {0.267455778144 0.643795264456 0.622502577141} O 17 1
1 {} {0.350882495468 0.69397978492 0.615811790481} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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