iterations/neb0_image02_iter251.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.458238571029 0.264705597259 0.490078581857} O1 1 1
14 {} {0.326839472914 0.239890513979 0.584653855299} Si1 2 1
14 {} {0.583670735591 0.34918902138 0.427855055361} Si2 3 1
8 {} {0.531677024618 0.491960343528 0.366175028582} O2 4 1
8 {} {0.311969537114 0.355719912906 0.699906984241} O3 5 1
14 {} {0.244025489279 0.502785758024 0.731856627821} Si3 6 1
14 {} {0.561128744484 0.653970484769 0.356727898584} Si4 7 1
1 {} {0.344598515666 0.110078389493 0.654388154327} H1 8 1
1 {} {0.205767478807 0.239528026555 0.497524432128} H2 9 1
1 {} {0.641981577282 0.268311218137 0.317771447439} H3 10 1
1 {} {0.682271691178 0.377423054534 0.535991022998} H4 11 1
1 {} {0.0974404492042 0.486751540445 0.748232569334} H5 12 1
1 {} {0.311326566295 0.55425889369 0.854204156815} H6 13 1
1 {} {0.436114171656 0.720407181731 0.310989306986} H7 14 1
1 {} {0.67319060154 0.681191253491 0.262065554176} H8 15 1
1 {} {0.600410714076 0.707883107393 0.491335966441} H10 16 1
8 {} {0.258911989401 0.608810988204 0.606316604888} O 17 1
1 {} {0.340522975699 0.659652837219 0.594984674081} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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