iterations/neb0_image02_iter25.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468930509497 0.238527787911 0.474436681148} O1 1 1
14 {} {0.329766186576 0.245983791203 0.561547249575} Si1 2 1
14 {} {0.598042028259 0.331078459075 0.431739736251} Si2 3 1
8 {} {0.547135083465 0.476053457374 0.373275955683} O2 4 1
8 {} {0.333048345526 0.377169708186 0.660052157069} O3 5 1
14 {} {0.270344727535 0.518374572044 0.718817988984} Si3 6 1
14 {} {0.528456494615 0.6401391694 0.378628357711} Si4 7 1
1 {} {0.320918823566 0.122341403501 0.645159845927} H1 8 1
1 {} {0.214155604492 0.254377407666 0.467186366372} H2 9 1
1 {} {0.670681744994 0.249920869186 0.32959811738} H3 10 1
1 {} {0.686277307589 0.345510802381 0.552273265266} H4 11 1
1 {} {0.124912664726 0.496910655722 0.736503961682} H5 12 1
1 {} {0.341799160906 0.541043950368 0.848440905227} H6 13 1
1 {} {0.387075167553 0.688584216625 0.355038972647} H7 14 1
1 {} {0.606485296105 0.702233863798 0.269927394336} H8 15 1
1 {} {0.56488369969 0.68562617229 0.514034955493} H10 16 1
8 {} {0.283421301462 0.640232658544 0.606131743543} O 17 1
1 {} {0.333751999132 0.718409020085 0.608264335451} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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