iterations/neb0_image01_iter69.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 {} {0.467932488469 0.240650657434 0.472590801922} O1 1 1
14 {} {0.328383735606 0.248909625757 0.559278698724} Si1 2 1
14 {} {0.598537414508 0.331228803204 0.430606928092} Si2 3 1
8 {} {0.551727492336 0.475185192129 0.367772155541} O2 4 1
8 {} {0.332073887546 0.379604383734 0.658642934592} O3 5 1
14 {} {0.26425379631 0.515137036064 0.722619488074} Si3 6 1
14 {} {0.530034780321 0.637998551594 0.374286078598} Si4 7 1
1 {} {0.31943186283 0.125753949843 0.642217367689} H1 8 1
1 {} {0.213133178502 0.260131120104 0.465568620297} H2 9 1
1 {} {0.67121863101 0.256874589806 0.324542491607} H3 10 1
1 {} {0.682442598598 0.356297815927 0.551421886955} H4 11 1
1 {} {0.119981894417 0.489872986976 0.746286743835} H5 12 1
1 {} {0.34067077802 0.545983327411 0.846708237288} H6 13 1
1 {} {0.387358902326 0.670039600455 0.345137152154} H7 14 1
1 {} {0.619146392471 0.702709975014 0.274180188691} H8 15 1
1 {} {0.566286879664 0.690877599122 0.510033462459} H10 16 1
8 {} {0.269631561071 0.644812630616 0.619109194788} O 17 1
1 {} {0.347839872391 0.700450101041 0.620055563524} 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