iterations/neb0_image03_iter27.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 {} {0.470027449117 0.232458477214 0.479676522942} O1 1 1
14 {} {0.331828454703 0.24078164834 0.567979008055} Si1 2 1
14 {} {0.594203614788 0.330831818481 0.433611591652} Si2 3 1
8 {} {0.536969845651 0.477872511361 0.384414460801} O2 4 1
8 {} {0.332785174482 0.376151535441 0.659298146316} O3 5 1
14 {} {0.273879014505 0.522086036425 0.7093785077} Si3 6 1
14 {} {0.521892664521 0.643185759785 0.38955099804} Si4 7 1
1 {} {0.326435972957 0.11927744089 0.655250058456} H1 8 1
1 {} {0.215126808246 0.242027203084 0.475336724224} H2 9 1
1 {} {0.665587422682 0.248754293983 0.329165453427} H3 10 1
1 {} {0.68885516378 0.337569821769 0.551050029081} H4 11 1
1 {} {0.128088686329 0.509498355526 0.719237356956} H5 12 1
1 {} {0.340966660772 0.552049955344 0.836677254241} H6 13 1
1 {} {0.389683377318 0.707156766387 0.37750617795} H7 14 1
1 {} {0.590607054272 0.696475613556 0.269114523251} H8 15 1
1 {} {0.574676841937 0.68194326137 0.520628153052} H10 16 1
8 {} {0.311424953011 0.631176089439 0.585417562219} O 17 1
1 {} {0.317046967351 0.723221380685 0.587765461133} 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