iterations/neb0_image04_iter138.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 {} {0.46581419384 0.243049392722 0.487027593831} O1 1 1
14 {} {0.326224581495 0.22828864432 0.574702961219} Si1 2 1
14 {} {0.58651013254 0.345351791265 0.440630447001} Si2 3 1
8 {} {0.528857350991 0.493921339858 0.410929217595} O2 4 1
8 {} {0.310892090005 0.35164449143 0.68055988344} O3 5 1
14 {} {0.270749560346 0.509744659174 0.702601111533} Si3 6 1
14 {} {0.54068966322 0.657787876153 0.401997414522} Si4 7 1
1 {} {0.33245296571 0.102435187948 0.654728920229} H1 8 1
1 {} {0.210748463468 0.226683279692 0.480553375936} H2 9 1
1 {} {0.645478519435 0.280969169148 0.318921848328} H3 10 1
1 {} {0.688114703547 0.353586785668 0.550011719811} H4 11 1
1 {} {0.123141548901 0.525693980209 0.711144348532} H5 12 1
1 {} {0.340832021717 0.556104707584 0.824774375618} H6 13 1
1 {} {0.413043014057 0.734591506965 0.40173431316} H7 14 1
1 {} {0.59785857159 0.687165096742 0.27004178834} H8 15 1
1 {} {0.629525928139 0.705879580874 0.510377932667} H10 16 1
8 {} {0.326072104707 0.598398047587 0.57376935299} O 17 1
1 {} {0.273080643361 0.671222363013 0.536551410114} 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