iterations/neb0_image01_iter252.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 {} {0.462713736567 0.259528019 0.479640089291} O1 1 1
14 {} {0.327286283714 0.2492804143 0.571407350575} Si1 2 1
14 {} {0.595684232694 0.338533572125 0.426136038551} Si2 3 1
8 {} {0.55501495272 0.477812839755 0.34960621978} O2 4 1
8 {} {0.321750104048 0.369922020061 0.682620263751} O3 5 1
14 {} {0.253913009424 0.511390487523 0.732906338534} Si3 6 1
14 {} {0.54020751587 0.641417869164 0.358787668748} Si4 7 1
1 {} {0.331723888143 0.119856179279 0.644212341965} H1 8 1
1 {} {0.208593394924 0.258457743922 0.481964790742} H2 9 1
1 {} {0.662963176038 0.251336628419 0.326861037023} H3 10 1
1 {} {0.68274561847 0.371603935684 0.54235827689} H4 11 1
1 {} {0.107113270345 0.494173835118 0.747251441192} H5 12 1
1 {} {0.321354493488 0.546641533641 0.860860477663} H6 13 1
1 {} {0.406764500761 0.680839832612 0.306418128299} H7 14 1
1 {} {0.649349917587 0.706032057342 0.280440470554} H8 15 1
1 {} {0.552691877891 0.686840448868 0.501328914392} H10 16 1
8 {} {0.271599924675 0.633210114351 0.622920874988} O 17 1
1 {} {0.358616003134 0.675640188787 0.61533716468} 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