iterations/neb0_image01_iter261.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 {} {0.462553598669 0.259210230478 0.479572283163} O1 1 1
14 {} {0.327338883028 0.249432277977 0.57146118868} Si1 2 1
14 {} {0.595642201517 0.338645875624 0.426267269369} Si2 3 1
8 {} {0.554823090644 0.47788254317 0.349853809317} O2 4 1
8 {} {0.321865284834 0.369802450745 0.682582599141} O3 5 1
14 {} {0.254164049199 0.511430018187 0.732863995508} Si3 6 1
14 {} {0.540290360264 0.641472068108 0.359057425099} Si4 7 1
1 {} {0.331676591392 0.119947184473 0.643963129448} H1 8 1
1 {} {0.208696352383 0.258196824346 0.482130742617} H2 9 1
1 {} {0.662827642454 0.251315317883 0.327080488086} H3 10 1
1 {} {0.682868333861 0.371381221881 0.542455040896} H4 11 1
1 {} {0.107612526676 0.494224014484 0.746948085445} H5 12 1
1 {} {0.321311376534 0.546310751664 0.860898499457} H6 13 1
1 {} {0.406792262919 0.68121186928 0.306482542469} H7 14 1
1 {} {0.648959238218 0.705910379635 0.280367300216} H8 15 1
1 {} {0.552611275787 0.687004374205 0.501490034085} H10 16 1
8 {} {0.271625206243 0.633003631935 0.622292982719} O 17 1
1 {} {0.358427627852 0.676136680745 0.615290475986} 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