iterations/neb0_image04_iter41.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.470121228015 0.230245055228 0.482743793203} O1 1 1
14 {} {0.333300056888 0.234574960396 0.570568554824} Si1 2 1
14 {} {0.589845622559 0.331466647274 0.437618826376} Si2 3 1
8 {} {0.524453060194 0.476745459416 0.399461385626} O2 4 1
8 {} {0.333453645119 0.373557631684 0.659274130682} O3 5 1
14 {} {0.27901241028 0.521497097006 0.697416614413} Si3 6 1
14 {} {0.520575349584 0.641914736654 0.402854995912} Si4 7 1
1 {} {0.330946807329 0.120061542945 0.663398104469} H1 8 1
1 {} {0.214999934725 0.233221407018 0.481999547949} H2 9 1
1 {} {0.656563488618 0.259606824443 0.328005189954} H3 10 1
1 {} {0.687373555844 0.338043611357 0.547780343158} H4 11 1
1 {} {0.128033836538 0.524749239403 0.703964917351} H5 12 1
1 {} {0.340427773996 0.563943611473 0.828615177524} H6 13 1
1 {} {0.393247817328 0.726698324837 0.403395990471} H7 14 1
1 {} {0.57088263803 0.687619765333 0.2722881075} H8 15 1
1 {} {0.590167804824 0.687025192041 0.526947815356} H10 16 1
8 {} {0.334202974757 0.615739519825 0.577584171618} O 17 1
1 {} {0.312478124968 0.705807338163 0.547140347438} 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