iterations/neb0_image08_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_image08

@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 {} {0.471134716581 0.221212752648 0.489568895672} O1 1 1
14 {} {0.332046732238 0.220759917118 0.577146233097} Si1 2 1
14 {} {0.604547889035 0.306131498272 0.445306910715} Si2 3 1
8 {} {0.565081503743 0.459432463867 0.402839311832} O2 4 1
8 {} {0.326083688718 0.35084487191 0.677917504913} O3 5 1
14 {} {0.299713108333 0.512959215321 0.676122500842} Si3 6 1
14 {} {0.50691250614 0.604035651824 0.453749801596} Si4 7 1
1 {} {0.328538593717 0.0982000248565 0.661248143548} H1 8 1
1 {} {0.21674701529 0.227540282884 0.482960734888} H2 9 1
1 {} {0.662670844633 0.240128223373 0.326221456323} H3 10 1
1 {} {0.699519184449 0.313359944697 0.559505477941} H4 11 1
1 {} {0.154108936561 0.539494747461 0.665943278559} H5 12 1
1 {} {0.356623986461 0.568898537597 0.801252761979} H6 13 1
1 {} {0.33241785946 0.857459281749 0.424049767993} H7 14 1
1 {} {0.474022551809 0.680521841255 0.331045538794} H8 15 1
1 {} {0.609235941576 0.675063327865 0.535688834826} H10 16 1
8 {} {0.372723945067 0.580247492398 0.544679544214} O 17 1
1 {} {0.297957168058 0.816227906499 0.475811241424} 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