iterations/neb0_image04_iter135.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 {} {0.466196787425 0.240510620681 0.487781957124} O1 1 1
14 {} {0.327293726094 0.228417167188 0.574937369068} Si1 2 1
14 {} {0.586628153643 0.342356430899 0.440705225979} Si2 3 1
8 {} {0.52607906805 0.491405882639 0.408381668759} O2 4 1
8 {} {0.314182256402 0.353271852901 0.680659528841} O3 5 1
14 {} {0.274109490901 0.51152186417 0.70129329152} Si3 6 1
14 {} {0.536457553849 0.655250620145 0.402348404022} Si4 7 1
1 {} {0.331532338889 0.102865522823 0.655699756573} H1 8 1
1 {} {0.210385744321 0.228890730281 0.482219345034} H2 9 1
1 {} {0.645396028736 0.280530577571 0.318704880242} H3 10 1
1 {} {0.686480544291 0.353691918415 0.550392558831} H4 11 1
1 {} {0.126316775558 0.527020367913 0.705500434099} H5 12 1
1 {} {0.340559439256 0.557137713665 0.825938026952} H6 13 1
1 {} {0.409316430083 0.734940183669 0.398430842607} H7 14 1
1 {} {0.595810903564 0.685899418022 0.270478991654} H8 15 1
1 {} {0.621731093653 0.70391103562 0.513046876699} H10 16 1
8 {} {0.331365778281 0.600597753653 0.575391707387} O 17 1
1 {} {0.280243953884 0.674298254725 0.53914714117} 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