iterations/neb0_image05_iter44.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 {} {0.469266452108 0.225943476499 0.483182152653} O1 1 1
14 {} {0.333000715775 0.230599911168 0.56990627253} Si1 2 1
14 {} {0.590782143106 0.329097877989 0.440590923727} Si2 3 1
8 {} {0.528348717222 0.475624696781 0.408413267966} O2 4 1
8 {} {0.33480092832 0.367115478597 0.661055959025} O3 5 1
14 {} {0.285617882318 0.520400146085 0.689826627715} Si3 6 1
14 {} {0.501525500287 0.640331462787 0.429083151688} Si4 7 1
1 {} {0.330781641784 0.117956272855 0.66375457269} H1 8 1
1 {} {0.214490629282 0.232850845828 0.481868813934} H2 9 1
1 {} {0.656671293648 0.26026181852 0.327336166845} H3 10 1
1 {} {0.689714735655 0.335810590111 0.550701289105} H4 11 1
1 {} {0.134260482312 0.531532662633 0.693873999823} H5 12 1
1 {} {0.342795460162 0.567802099295 0.821311767167} H6 13 1
1 {} {0.389051348529 0.761362993799 0.423524400676} H7 14 1
1 {} {0.533678500215 0.683832672406 0.289522221645} H8 15 1
1 {} {0.595375809898 0.688920295942 0.533575938365} H10 16 1
8 {} {0.349868691323 0.607259526753 0.562715493041} O 17 1
1 {} {0.330055189443 0.695815128112 0.500814955401} 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