iterations/neb0_image03_iter64.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.468394326481 0.23163646939 0.480231180447} O1 1 1
14 {} {0.330558554291 0.237833372088 0.569362544836} Si1 2 1
14 {} {0.590813127237 0.331523116976 0.434182978865} Si2 3 1
8 {} {0.530610822861 0.476114896914 0.386998029776} O2 4 1
8 {} {0.329275745516 0.370989319271 0.665963913349} O3 5 1
14 {} {0.272471880135 0.518436303484 0.70814008144} Si3 6 1
14 {} {0.527992897378 0.640793708988 0.389438642535} Si4 7 1
1 {} {0.32814784236 0.11976727163 0.659808415863} H1 8 1
1 {} {0.21278547092 0.24013930759 0.477523941645} H2 9 1
1 {} {0.658118670012 0.267412083415 0.318749023997} H3 10 1
1 {} {0.683210555315 0.352218590857 0.549037610841} H4 11 1
1 {} {0.123836484907 0.514721434756 0.720564164062} H5 12 1
1 {} {0.338235597137 0.560961155414 0.835025698449} H6 13 1
1 {} {0.390410802458 0.694302535023 0.372315517701} H7 14 1
1 {} {0.607770698499 0.689743811695 0.274074755552} H8 15 1
1 {} {0.592411554409 0.691914213092 0.514664126254} H10 16 1
8 {} {0.315534226359 0.618687423132 0.584326506478} O 17 1
1 {} {0.309506856826 0.715322940565 0.590650866857} 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