iterations/neb0_image09_iter4.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472254133462 0.215186777524 0.496407800774} O1 1 1
14 {} {0.336201259537 0.217334785741 0.589413570282} Si1 2 1
14 {} {0.604176577519 0.296173757953 0.444937764749} Si2 3 1
8 {} {0.564461368397 0.449969264576 0.397487824431} O2 4 1
8 {} {0.326678863128 0.354342417379 0.674756381609} O3 5 1
14 {} {0.291173283519 0.515887881872 0.674189728396} Si3 6 1
14 {} {0.507012316787 0.596251926172 0.446092515915} Si4 7 1
1 {} {0.343779536942 0.105846354863 0.686714449798} H1 8 1
1 {} {0.21858068597 0.204916525923 0.499311648549} H2 9 1
1 {} {0.65778943654 0.225576974867 0.326268935931} H3 10 1
1 {} {0.703898825794 0.304513784285 0.554950580808} H4 11 1
1 {} {0.144814706713 0.531449662019 0.661165484812} H5 12 1
1 {} {0.34602417254 0.572051354276 0.799115762698} H6 13 1
1 {} {0.320897805475 0.892960441358 0.412084561217} H7 14 1
1 {} {0.495774655738 0.676115413713 0.317853433967} H8 15 1
1 {} {0.607467958386 0.663859780397 0.530506303717} H10 16 1
8 {} {0.36564754724 0.589697914472 0.540309120346} O 17 1
1 {} {0.303453011347 0.860382944756 0.479492127745} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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