iterations/neb0_image04_iter118.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 {} {0.466488474602 0.237285968714 0.490703042094} O1 1 1
14 {} {0.327243519343 0.228021635842 0.576552320513} Si1 2 1
14 {} {0.58459013543 0.341245686558 0.441633947511} Si2 3 1
8 {} {0.522754676217 0.488377278463 0.405031786783} O2 4 1
8 {} {0.318059729971 0.354804902248 0.68071870256} O3 5 1
14 {} {0.277931295696 0.511948741584 0.700918612671} Si3 6 1
14 {} {0.532180283211 0.653437367463 0.400844000205} Si4 7 1
1 {} {0.33097785439 0.101848142271 0.654150844049} H1 8 1
1 {} {0.209980287446 0.230861238533 0.485446467227} H2 9 1
1 {} {0.643815710427 0.280864395107 0.319047208812} H3 10 1
1 {} {0.685736182958 0.3535103704 0.55147696402} H4 11 1
1 {} {0.130257472747 0.529753542382 0.69596570786} H5 12 1
1 {} {0.341517784573 0.558472469185 0.826413929824} H6 13 1
1 {} {0.407649614685 0.736540690504 0.396552435433} H7 14 1
1 {} {0.594225991069 0.684231644607 0.269055896993} H8 15 1
1 {} {0.611182276567 0.702991570241 0.517351593753} H10 16 1
8 {} {0.339620570542 0.60240847623 0.5769063087} O 17 1
1 {} {0.2858742134 0.67591380308 0.542288230351} 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