iterations/neb0_image01_iter267.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.462156891417 0.259875137587 0.48003416558} O1 1 1
14 {} {0.327262127226 0.248745801748 0.572541847471} Si1 2 1
14 {} {0.594914707833 0.339160676675 0.426373898471} Si2 3 1
8 {} {0.553990395715 0.478294174876 0.349671293743} O2 4 1
8 {} {0.32163446019 0.368385661529 0.684940788832} O3 5 1
14 {} {0.253958359372 0.511047194267 0.732317487122} Si3 6 1
14 {} {0.540590770184 0.642135668739 0.358658417167} Si4 7 1
1 {} {0.3327349579 0.118667668898 0.64394258241} H1 8 1
1 {} {0.208021204294 0.257472670659 0.483845527774} H2 9 1
1 {} {0.661806323294 0.251738525608 0.326876789617} H3 10 1
1 {} {0.682739900411 0.372203598474 0.542373585563} H4 11 1
1 {} {0.107143750451 0.493825805886 0.745513706057} H5 12 1
1 {} {0.320412828499 0.548024511228 0.8604357385} H6 13 1
1 {} {0.408194131198 0.682404697263 0.304120343547} H7 14 1
1 {} {0.651014869662 0.705304636347 0.281287770381} H8 15 1
1 {} {0.5518186655 0.688007705818 0.501126349901} H10 16 1
8 {} {0.272958745126 0.630989635508 0.620115843426} O 17 1
1 {} {0.358732818414 0.676233902424 0.616881761466} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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