iterations/neb0_image04_iter217.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.465327465729 0.256369708979 0.488332008977} O1 1 1
14 {} {0.325892372455 0.229512398972 0.569912133349} Si1 2 1
14 {} {0.593822058855 0.347794671645 0.444879436338} Si2 3 1
8 {} {0.548586292921 0.502243730254 0.420243917037} O2 4 1
8 {} {0.291438202664 0.349296915867 0.676305163846} O3 5 1
14 {} {0.249738781014 0.505484506191 0.703882275923} Si3 6 1
14 {} {0.56864961306 0.664028577897 0.400122222671} Si4 7 1
1 {} {0.341559038511 0.104128887674 0.648728425217} H1 8 1
1 {} {0.21626923433 0.217000819984 0.469315177892} H2 9 1
1 {} {0.647491969667 0.289842338918 0.319705846379} H3 10 1
1 {} {0.696052566965 0.344685529417 0.55246261151} H4 11 1
1 {} {0.107172221483 0.515711515534 0.748221126759} H5 12 1
1 {} {0.343296599167 0.557498848368 0.807253705819} H6 13 1
1 {} {0.440255739285 0.733248582762 0.425026761901} H7 14 1
1 {} {0.611479707325 0.691322865022 0.2598077815} H8 15 1
1 {} {0.674790946089 0.713211131633 0.493068934105} H10 16 1
8 {} {0.269781042018 0.585487691493 0.56041253973} O 17 1
1 {} {0.218482154714 0.665649137374 0.5433780822} 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