iterations/neb0_image05_iter8.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 {} {0.469575180479 0.229604844902 0.483459649867} O1 1 1
14 {} {0.331397511392 0.229459248274 0.570281596584} Si1 2 1
14 {} {0.603286859137 0.31007354083 0.439561208157} Si2 3 1
8 {} {0.560714219926 0.462174242504 0.381769136869} O2 4 1
8 {} {0.331769637904 0.365307924524 0.66848553777} O3 5 1
14 {} {0.277250040887 0.51792752879 0.70256820144} Si3 6 1
14 {} {0.513571814915 0.619287609462 0.413427180622} Si4 7 1
1 {} {0.330344691821 0.11533442682 0.662410707482} H1 8 1
1 {} {0.215702770096 0.234827086752 0.479417487291} H2 9 1
1 {} {0.66705547053 0.237360030789 0.327341216087} H3 10 1
1 {} {0.694941312823 0.32806966316 0.555186377047} H4 11 1
1 {} {0.127453405432 0.508750960352 0.707230681089} H5 12 1
1 {} {0.344285350026 0.551611971118 0.832036266068} H6 13 1
1 {} {0.353774207185 0.790362390173 0.380925784319} H7 14 1
1 {} {0.553801732992 0.692862200574 0.285343243645} H8 15 1
1 {} {0.586128281793 0.678643725561 0.52552123005} H10 16 1
8 {} {0.32584938048 0.631347163784 0.575681595481} O 17 1
1 {} {0.323184277802 0.769513395803 0.540410898501} 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