iterations/neb0_image09_iter109.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 {} {0.471958955392 0.214408404005 0.494313276395} O1 1 1
14 {} {0.335414263307 0.216149827367 0.585650082942} Si1 2 1
14 {} {0.603325770723 0.299443338038 0.444743032326} Si2 3 1
8 {} {0.5614761502 0.452150294225 0.401183781731} O2 4 1
8 {} {0.327381050834 0.353568124432 0.676106312088} O3 5 1
14 {} {0.29694133287 0.515027114277 0.670319905659} Si3 6 1
14 {} {0.507348463365 0.598887818142 0.451188261823} Si4 7 1
1 {} {0.339096954787 0.101223353342 0.679597694567} H1 8 1
1 {} {0.218089405639 0.210357079781 0.494125327435} H2 9 1
1 {} {0.658952272435 0.231915931048 0.324995421531} H3 10 1
1 {} {0.702035346775 0.306824511745 0.55613756076} H4 11 1
1 {} {0.150641131059 0.538231227589 0.656938648718} H5 12 1
1 {} {0.351403046421 0.574988610171 0.795041024139} H6 13 1
1 {} {0.3229416019 0.881768997852 0.414916581253} H7 14 1
1 {} {0.476475760505 0.678344649918 0.329844009554} H8 15 1
1 {} {0.611822569605 0.664015723839 0.53498128505} H10 16 1
8 {} {0.369937573482 0.582899273243 0.539498748481} O 17 1
1 {} {0.30484451416 0.852313696146 0.48147701196} 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