iterations/neb0_image01_iter175.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 {} {0.4649453762 0.254126415711 0.476868775249} O1 1 1
14 {} {0.327107921284 0.250991663168 0.566267270621} Si1 2 1
14 {} {0.597956861059 0.335954444486 0.427059375716} Si2 3 1
8 {} {0.556704757944 0.476570195026 0.35300523329} O2 4 1
8 {} {0.325272119496 0.377215371324 0.671938607914} O3 5 1
14 {} {0.256254217512 0.513394915723 0.732649801112} Si3 6 1
14 {} {0.537724779582 0.6397418902 0.362825343994} Si4 7 1
1 {} {0.326448006257 0.124329697681 0.644212471884} H1 8 1
1 {} {0.210446174299 0.259736911113 0.473917257855} H2 9 1
1 {} {0.667081840023 0.250561366388 0.327123141568} H3 10 1
1 {} {0.68423266345 0.366884971624 0.544887690326} H4 11 1
1 {} {0.109881111377 0.493778987006 0.750968093691} H5 12 1
1 {} {0.327222056282 0.540591309493 0.860977336282} H6 13 1
1 {} {0.399567905143 0.67662305273 0.319936334064} H7 14 1
1 {} {0.638289166679 0.707289967239 0.276184513614} H8 15 1
1 {} {0.557541344786 0.685544666986 0.504480197179} H10 16 1
8 {} {0.267878251558 0.641235012086 0.6288089791} O 17 1
1 {} {0.355531387817 0.677947012875 0.60894748321} 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