iterations/neb0_image04_iter246.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.46529886195 0.261191215744 0.491432674304} O1 1 1
14 {} {0.324665237888 0.22933211383 0.568998743718} Si1 2 1
14 {} {0.596671454904 0.348202142842 0.44729329586} Si2 3 1
8 {} {0.554452187751 0.504808785979 0.425657868154} O2 4 1
8 {} {0.286422124547 0.347160648602 0.67626019153} O3 5 1
14 {} {0.244139989793 0.503239595604 0.701529622739} Si3 6 1
14 {} {0.577940266894 0.665594529967 0.399745618999} Si4 7 1
1 {} {0.343238156426 0.104249052684 0.645953734262} H1 8 1
1 {} {0.217607060806 0.21457368065 0.467122960981} H2 9 1
1 {} {0.647853840227 0.290023894896 0.319124606203} H3 10 1
1 {} {0.700781984656 0.341212912537 0.555161427054} H4 11 1
1 {} {0.106423830051 0.51121932001 0.757403925438} H5 12 1
1 {} {0.344287058582 0.559936809464 0.795836186769} H6 13 1
1 {} {0.45175007899 0.738699172343 0.434090740215} H7 14 1
1 {} {0.614823711708 0.690513734586 0.2571108762} H8 15 1
1 {} {0.690035700119 0.716178733207 0.485546139841} H10 16 1
8 {} {0.245599170511 0.581072034501 0.555029037973} O 17 1
1 {} {0.198095248691 0.665309450971 0.547760577124} 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