iterations/neb0_image02_iter36.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 {} {0.46800443287 0.238185570379 0.475000559554} O1 1 1
14 {} {0.329839701626 0.246418459015 0.56268321138} Si1 2 1
14 {} {0.596222941837 0.33113120257 0.432267877454} Si2 3 1
8 {} {0.543299676771 0.47520265881 0.374508416153} O2 4 1
8 {} {0.334042637849 0.377248558433 0.659111253777} O3 5 1
14 {} {0.269598139841 0.517244410144 0.717059372739} Si3 6 1
14 {} {0.528679387236 0.63982053796 0.378452620231} Si4 7 1
1 {} {0.321881603048 0.123098254383 0.645421685618} H1 8 1
1 {} {0.214793384359 0.253175179606 0.468827366677} H2 9 1
1 {} {0.668407190272 0.255055173898 0.328119282267} H3 10 1
1 {} {0.684554914746 0.348783931505 0.550069887248} H4 11 1
1 {} {0.124621191078 0.499064793329 0.736676568754} H5 12 1
1 {} {0.340884048671 0.546132655104 0.844287510855} H6 13 1
1 {} {0.388263643014 0.67940593394 0.358497316487} H7 14 1
1 {} {0.611617281316 0.702362414737 0.268572640192} H8 15 1
1 {} {0.568232854358 0.687858354315 0.516281535959} H10 16 1
8 {} {0.281062748256 0.636563875286 0.602384092514} O 17 1
1 {} {0.336080372693 0.715765997068 0.612836791022} 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