iterations/neb0_image05_iter221.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 {} {0.474132581639 0.248138324728 0.48982243711} O1 1 1
14 {} {0.32610423236 0.228883839194 0.560902808626} Si1 2 1
14 {} {0.604071356879 0.345574016746 0.468484598525} Si2 3 1
8 {} {0.565004948007 0.500714261965 0.503105560296} O2 4 1
8 {} {0.277345425337 0.365316748368 0.634770670432} O3 5 1
14 {} {0.240647651794 0.52286164821 0.663146226952} Si3 6 1
14 {} {0.5671582049 0.655242549008 0.446399218708} Si4 7 1
1 {} {0.338377796451 0.120848603206 0.662155882612} H1 8 1
1 {} {0.228417242112 0.187925612391 0.456591623586} H2 9 1
1 {} {0.646994651857 0.334434443941 0.326325720241} H3 10 1
1 {} {0.711050571259 0.301263465366 0.560613542174} H4 11 1
1 {} {0.135917835767 0.524006658791 0.76770887139} H5 12 1
1 {} {0.364091111562 0.593669663259 0.699671785752} H6 13 1
1 {} {0.487286217095 0.73731468834 0.542130251142} H7 14 1
1 {} {0.501722461745 0.659796363143 0.312754030669} H8 15 1
1 {} {0.706890533406 0.706215461478 0.435357405733} H10 16 1
8 {} {0.18286036376 0.600980152805 0.52875279818} O 17 1
1 {} {0.252012824653 0.639331517119 0.472364744733} 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