iterations/neb0_image01_iter233.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 {} {0.463171078599 0.258451813957 0.478749428991} O1 1 1
14 {} {0.326895842299 0.249703950215 0.570328098916} Si1 2 1
14 {} {0.5962254305 0.337992581898 0.426069686595} Si2 3 1
8 {} {0.555454123165 0.477618034021 0.349559598295} O2 4 1
8 {} {0.322313649466 0.372124781814 0.6804905351} O3 5 1
14 {} {0.253984663206 0.512009808707 0.733410596189} Si3 6 1
14 {} {0.540343724183 0.641269249865 0.359402258702} Si4 7 1
1 {} {0.330639342473 0.120720940778 0.644669812272} H1 8 1
1 {} {0.209067527141 0.259284566537 0.479269065802} H2 9 1
1 {} {0.664566842633 0.25038765282 0.327057074447} H3 10 1
1 {} {0.683561077118 0.370349298005 0.543051354508} H4 11 1
1 {} {0.107070022998 0.493864022039 0.74915684519} H5 12 1
1 {} {0.322588722279 0.544510026967 0.861910463616} H6 13 1
1 {} {0.405234466588 0.679871058258 0.309115108578} H7 14 1
1 {} {0.646915361343 0.706913320811 0.278686084042} H8 15 1
1 {} {0.553213839261 0.685805475005 0.502255130366} H10 16 1
8 {} {0.270272675163 0.636160736502 0.624644868056} O 17 1
1 {} {0.358567520469 0.675480443668 0.613231872396} 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