iterations/neb0_image02_iter137.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.466878661175 0.243489741816 0.484408467251} O1 1 1
14 {} {0.329116723033 0.241444254226 0.57379742267} Si1 2 1
14 {} {0.590612711975 0.337088119154 0.430539870548} Si2 3 1
8 {} {0.533693266306 0.479902476893 0.373128909474} O2 4 1
8 {} {0.325130549557 0.368753529595 0.677071855564} O3 5 1
14 {} {0.257859731211 0.512785456086 0.720000218607} Si3 6 1
14 {} {0.540946747545 0.644486346095 0.370941035608} Si4 7 1
1 {} {0.330621576703 0.116263552915 0.654567509052} H1 8 1
1 {} {0.211441418421 0.246030934128 0.482400036289} H2 9 1
1 {} {0.656993183167 0.263162438192 0.319704364262} H3 10 1
1 {} {0.683685114248 0.364896808114 0.543593052422} H4 11 1
1 {} {0.111612411599 0.493678397999 0.740268463488} H5 12 1
1 {} {0.328883368482 0.55663778018 0.843106292142} H6 13 1
1 {} {0.405695212788 0.696386283341 0.33851539556} H7 14 1
1 {} {0.639441531134 0.688749812101 0.267857030207} H8 15 1
1 {} {0.58362868555 0.697575770758 0.504456903062} H10 16 1
8 {} {0.27330258604 0.626314476334 0.600440649547} O 17 1
1 {} {0.340542620663 0.694871792578 0.606260592786} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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