iterations/neb0_image04_iter147.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 {} {0.464094442277 0.246096745466 0.485656904066} O1 1 1
14 {} {0.326857970215 0.228576303089 0.572563710354} Si1 2 1
14 {} {0.586785581241 0.344991435733 0.441713489836} Si2 3 1
8 {} {0.532520201407 0.49626334999 0.41203798036} O2 4 1
8 {} {0.307518357833 0.352735286787 0.678270741699} O3 5 1
14 {} {0.262897887793 0.509693737522 0.705134280714} Si3 6 1
14 {} {0.54586133597 0.660834296049 0.40251137743} Si4 7 1
1 {} {0.334460616437 0.104760460564 0.653663756648} H1 8 1
1 {} {0.214330773888 0.222965484256 0.476062070113} H2 9 1
1 {} {0.647851126587 0.283796555431 0.320426352468} H3 10 1
1 {} {0.69109092165 0.348995477284 0.549298493339} H4 11 1
1 {} {0.115258387766 0.522732059998 0.723961083565} H5 12 1
1 {} {0.342444695456 0.554818547948 0.822032534256} H6 13 1
1 {} {0.418732040056 0.732815104759 0.409008825884} H7 14 1
1 {} {0.602101675929 0.689982360381 0.265731422784} H8 15 1
1 {} {0.641322563847 0.70844110205 0.506869575188} H10 16 1
8 {} {0.311608948209 0.594766220277 0.573081048856} O 17 1
1 {} {0.264348530963 0.669253346585 0.53303438569} 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