iterations/neb0_image01_iter282.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.461152583324 0.260365104682 0.480625238084} O1 1 1
14 {} {0.326971457634 0.247343617853 0.574353822996} Si1 2 1
14 {} {0.593541308881 0.339888330977 0.426988779043} Si2 3 1
8 {} {0.551542728754 0.479396895882 0.351091109904} O2 4 1
8 {} {0.322795834466 0.366823313578 0.68764222753} O3 5 1
14 {} {0.254032024464 0.510237794072 0.730935295043} Si3 6 1
14 {} {0.541078595496 0.643460679744 0.358646464343} Si4 7 1
1 {} {0.334381741118 0.116431211768 0.644763603848} H1 8 1
1 {} {0.207071107268 0.255846916764 0.486048227124} H2 9 1
1 {} {0.660367731257 0.252158507911 0.327338269264} H3 10 1
1 {} {0.682625235557 0.372237423308 0.542336703556} H4 11 1
1 {} {0.106635861626 0.493166776617 0.742922408655} H5 12 1
1 {} {0.318739490351 0.550404829386 0.858876727891} H6 13 1
1 {} {0.410334488829 0.685702105714 0.301716614168} H7 14 1
1 {} {0.653301157051 0.704710403566 0.281435598193} H8 15 1
1 {} {0.550410030257 0.689591320636 0.501425769744} H10 16 1
8 {} {0.275843518141 0.627287725417 0.616132602757} O 17 1
1 {} {0.359261021422 0.677464647549 0.617778422286} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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