iterations/neb0_image02_iter231.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.459229077672 0.262031578135 0.491202525796} O1 1 1
14 {} {0.326786734533 0.238991072557 0.585653956621} Si1 2 1
14 {} {0.583116340439 0.348379491175 0.428594480138} Si2 3 1
8 {} {0.529550829198 0.491144786941 0.366806162635} O2 4 1
8 {} {0.313201799996 0.356531149967 0.700229475679} O3 5 1
14 {} {0.245361896181 0.503761905782 0.730549176713} Si3 6 1
14 {} {0.559968711423 0.65287995087 0.357227159398} Si4 7 1
1 {} {0.343663707536 0.108758330976 0.656109875481} H1 8 1
1 {} {0.207025379121 0.240321353534 0.496806634715} H2 9 1
1 {} {0.642077296529 0.268657592658 0.317860361413} H3 10 1
1 {} {0.683298429514 0.378111539717 0.535335593859} H4 11 1
1 {} {0.098482030602 0.487946851684 0.746288451173} H5 12 1
1 {} {0.311905377834 0.554283032072 0.853997926838} H6 13 1
1 {} {0.435598887719 0.719990818529 0.311282027474} H7 14 1
1 {} {0.671571438496 0.680456490971 0.262073555339} H8 15 1
1 {} {0.59697814058 0.706815908335 0.491942195901} H10 16 1
8 {} {0.261670831943 0.608436665282 0.604040998993} O 17 1
1 {} {0.340599327045 0.665019545227 0.595057443962} 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