iterations/neb0_image05_iter198.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.47425169704 0.243982018958 0.489047887192} O1 1 1
14 {} {0.326772002568 0.226626098574 0.562687372989} Si1 2 1
14 {} {0.602018630702 0.342793866437 0.467564043033} Si2 3 1
8 {} {0.558622719866 0.498406298552 0.497609059777} O2 4 1
8 {} {0.280824162284 0.362332590257 0.640428836673} O3 5 1
14 {} {0.244297852394 0.522199539336 0.663120239011} Si3 6 1
14 {} {0.563034240557 0.654286051641 0.442837599321} Si4 7 1
1 {} {0.338355788596 0.11613080641 0.661020942919} H1 8 1
1 {} {0.225596940546 0.192562958526 0.459428666846} H2 9 1
1 {} {0.644540180258 0.336765653311 0.325223452065} H3 10 1
1 {} {0.710371824189 0.307293959036 0.564253915086} H4 11 1
1 {} {0.13311137781 0.521902507986 0.7636902173} H5 12 1
1 {} {0.370073563001 0.597269580484 0.705621442552} H6 13 1
1 {} {0.475943802341 0.731774277646 0.538299798044} H7 14 1
1 {} {0.510593639603 0.665002437824 0.301390144272} H8 15 1
1 {} {0.703543377508 0.705831275727 0.441690272595} H10 16 1
8 {} {0.188808393275 0.595894755712 0.524405076465} O 17 1
1 {} {0.259325820572 0.651463309202 0.482739204409} 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