iterations/neb0_image01_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_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 {} {0.465692147923 0.250253325554 0.476392479015} O1 1 1
14 {} {0.327374086748 0.25093458572 0.564917486471} Si1 2 1
14 {} {0.597910215725 0.334622492189 0.427752413392} Si2 3 1
8 {} {0.555299958365 0.47620937656 0.356298536403} O2 4 1
8 {} {0.327015335818 0.3784864452 0.668067048031} O3 5 1
14 {} {0.257550889325 0.51409166999 0.730618804222} Si3 6 1
14 {} {0.536236825584 0.63954764666 0.365875497231} Si4 7 1
1 {} {0.324428827401 0.124412839828 0.643869268554} H1 8 1
1 {} {0.211114739218 0.260116638947 0.471418121943} H2 9 1
1 {} {0.668397719783 0.252508327124 0.326316907172} H3 10 1
1 {} {0.683596441379 0.364802949386 0.545887065025} H4 11 1
1 {} {0.111448268405 0.492417643165 0.750335642326} H5 12 1
1 {} {0.331120928616 0.539778071827 0.857043927691} H6 13 1
1 {} {0.396631427706 0.672731880823 0.327594585297} H7 14 1
1 {} {0.633930309094 0.706905211917 0.275053908023} H8 15 1
1 {} {0.560264774991 0.687670438765 0.506537432808} H10 16 1
8 {} {0.267452705162 0.643329575062 0.628061416406} O 17 1
1 {} {0.354620394382 0.683698787751 0.609017404902} 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