iterations/neb0_image04_iter216.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 {} {0.465337387614 0.256032463729 0.488273356361} O1 1 1
14 {} {0.325934528297 0.229563083551 0.570008933969} Si1 2 1
14 {} {0.593735329117 0.347723653249 0.444726806714} Si2 3 1
8 {} {0.548074171556 0.502107440591 0.419998252537} O2 4 1
8 {} {0.291788967315 0.349424612652 0.676186000203} O3 5 1
14 {} {0.250202699717 0.50556940292 0.703848354966} Si3 6 1
14 {} {0.568047453726 0.663952361566 0.400122888369} Si4 7 1
1 {} {0.341412881058 0.10421030098 0.648966736363} H1 8 1
1 {} {0.216188834061 0.217198452094 0.46955312648} H2 9 1
1 {} {0.647513095682 0.289664254959 0.319575796867} H3 10 1
1 {} {0.695838557803 0.344773460455 0.552472019744} H4 11 1
1 {} {0.107475401967 0.515931578225 0.747623180024} H5 12 1
1 {} {0.343114110508 0.557513382343 0.807778804802} H6 13 1
1 {} {0.439620468847 0.733028757447 0.424685221606} H7 14 1
1 {} {0.611101897739 0.691262521064 0.259902840679} H8 15 1
1 {} {0.673768733209 0.71297041143 0.493642946733} H10 16 1
8 {} {0.27123387362 0.58590093422 0.560603930195} O 17 1
1 {} {0.219697616503 0.665690788491 0.543088951426} 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