iterations/neb0_image04_iter133.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.466204242599 0.239980145083 0.488373290162} O1 1 1
14 {} {0.327575383805 0.228274120518 0.575005011127} Si1 2 1
14 {} {0.586682828212 0.341694683425 0.44082534631} Si2 3 1
8 {} {0.525577710418 0.490850559066 0.407804494466} O2 4 1
8 {} {0.314755252995 0.353810572093 0.680877670378} O3 5 1
14 {} {0.275101693525 0.511602655605 0.701105837389} Si3 6 1
14 {} {0.535420569099 0.655057231345 0.402127368884} Si4 7 1
1 {} {0.331417176445 0.102513305129 0.655477657349} H1 8 1
1 {} {0.209784647196 0.22928243095 0.482807267014} H2 9 1
1 {} {0.644913939611 0.280189559167 0.318802246847} H3 10 1
1 {} {0.686304267426 0.354025796837 0.550593705495} H4 11 1
1 {} {0.127441082493 0.527421802176 0.703473263491} H5 12 1
1 {} {0.340549757748 0.557308518815 0.826090295382} H6 13 1
1 {} {0.408849979969 0.735378498329 0.397925541296} H7 14 1
1 {} {0.595257719187 0.685653091854 0.270259752614} H8 15 1
1 {} {0.619712237453 0.703692952063 0.514065128174} H10 16 1
8 {} {0.333134565616 0.601301241817 0.575500439093} O 17 1
1 {} {0.281403011756 0.674480754222 0.539943690454} 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