iterations/neb0_image01_iter271.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 {} {0.461808460714 0.260286134453 0.480328808774} O1 1 1
14 {} {0.327072663186 0.248196185305 0.573296271794} Si1 2 1
14 {} {0.594560963648 0.339518641579 0.426405018214} Si2 3 1
8 {} {0.552958083442 0.478842600059 0.349746725162} O2 4 1
8 {} {0.322057466726 0.368004718915 0.686381845482} O3 5 1
14 {} {0.253739700352 0.51081093522 0.731841703889} Si3 6 1
14 {} {0.540972702179 0.642791281582 0.35848033456} Si4 7 1
1 {} {0.333456338674 0.117672167426 0.64430418694} H1 8 1
1 {} {0.207430582575 0.256803363672 0.484449732328} H2 9 1
1 {} {0.661327091543 0.251689150156 0.326958175762} H3 10 1
1 {} {0.682852650552 0.372373783883 0.542424814874} H4 11 1
1 {} {0.106451057027 0.493466018559 0.744838163507} H5 12 1
1 {} {0.319790378845 0.549085542015 0.860228900928} H6 13 1
1 {} {0.409144331958 0.683429564224 0.302975863044} H7 14 1
1 {} {0.652226720785 0.705189273639 0.28119027504} H8 15 1
1 {} {0.551149234724 0.688448043949 0.501348448606} H10 16 1
8 {} {0.273850541582 0.629775207648 0.618518174871} O 17 1
1 {} {0.359236941612 0.676135032914 0.617340452556} 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