iterations/neb0_image02_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_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 {} {0.458048676828 0.264806979995 0.489644528904} O1 1 1
14 {} {0.326753587097 0.240284592678 0.584192612014} Si1 2 1
14 {} {0.583856291866 0.349141271547 0.427976040275} Si2 3 1
8 {} {0.532122315355 0.492006487064 0.366147420944} O2 4 1
8 {} {0.311810233298 0.356368448529 0.699025383404} O3 5 1
14 {} {0.243873356793 0.502973606397 0.732137377925} Si3 6 1
14 {} {0.561722093396 0.654032149444 0.35709982122} Si4 7 1
1 {} {0.344618196336 0.110339184981 0.65374818054} H1 8 1
1 {} {0.205991199011 0.239452054741 0.497525406139} H2 9 1
1 {} {0.64206686706 0.268225378621 0.31815562919} H3 10 1
1 {} {0.682237682301 0.376756761112 0.536305269402} H4 11 1
1 {} {0.0977487803379 0.486541149815 0.748623385475} H5 12 1
1 {} {0.311510149573 0.553768474539 0.854524016859} H6 13 1
1 {} {0.435982938615 0.720284245784 0.311584832999} H7 14 1
1 {} {0.672675586827 0.681691209909 0.261484338018} H8 15 1
1 {} {0.600267604528 0.707631099382 0.491504970762} H10 16 1
8 {} {0.258272107353 0.60932394227 0.606491268117} O 17 1
1 {} {0.340528647737 0.658891092049 0.594887418937} 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