iterations/neb0_image03_iter73.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.46799265392 0.233043156224 0.481475721493} O1 1 1
14 {} {0.330334686965 0.237403424972 0.571018502593} Si1 2 1
14 {} {0.589977294405 0.332876833221 0.433696652018} Si2 3 1
8 {} {0.528859355424 0.477102103653 0.387527558116} O2 4 1
8 {} {0.326911981913 0.369107000643 0.668600530725} O3 5 1
14 {} {0.272171315384 0.517803502779 0.709051298645} Si3 6 1
14 {} {0.529631656112 0.642090791653 0.388065191491} Si4 7 1
1 {} {0.327966450151 0.117892458328 0.659352594186} H1 8 1
1 {} {0.213676168247 0.239761954204 0.479043785183} H2 9 1
1 {} {0.657602046794 0.268674027617 0.317840624927} H3 10 1
1 {} {0.682334184385 0.352925320551 0.548680385423} H4 11 1
1 {} {0.12376067093 0.513909353873 0.721275900377} H5 12 1
1 {} {0.337207666486 0.560069491192 0.83640277652} H6 13 1
1 {} {0.392613110916 0.696605598953 0.368366482689} H7 14 1
1 {} {0.612069852112 0.688748032832 0.272703078625} H8 15 1
1 {} {0.593625320757 0.693028277671 0.513245319828} H10 16 1
8 {} {0.316377766775 0.617832535653 0.58454799912} O 17 1
1 {} {0.306973929879 0.713644089907 0.590163604943} 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