iterations/neb0_image01_iter33.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 {} {0.467752947061 0.241578720935 0.472083209322} O1 1 1
14 {} {0.328448221219 0.249609608412 0.558644897581} Si1 2 1
14 {} {0.598951776081 0.331627381505 0.431097117756} Si2 3 1
8 {} {0.551721986602 0.475746640332 0.368522407391} O2 4 1
8 {} {0.333581458037 0.379591774823 0.65870188231} O3 5 1
14 {} {0.267210748372 0.515099168033 0.723827178273} Si3 6 1
14 {} {0.529857902363 0.639083968075 0.372977126875} Si4 7 1
1 {} {0.318355542723 0.125028855782 0.63949492524} H1 8 1
1 {} {0.214270706075 0.260663899286 0.463793570369} H2 9 1
1 {} {0.672573540032 0.252787227287 0.329149106326} H3 10 1
1 {} {0.684004656433 0.351377615244 0.551810785468} H4 11 1
1 {} {0.122779672725 0.492116211776 0.745347141484} H5 12 1
1 {} {0.341296145552 0.537823873413 0.851184708876} H6 13 1
1 {} {0.388285172146 0.674821521317 0.344453780301} H7 14 1
1 {} {0.616301061757 0.704812468894 0.26985376533} H8 15 1
1 {} {0.561380662789 0.688726589707 0.51121665653} H10 16 1
8 {} {0.269513070544 0.644136334622 0.621297053971} O 17 1
1 {} {0.343800866952 0.707886085849 0.617602674194} 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