./iterations/neb0_image01_iter230.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 {} {0.463169732534 0.257948770877 0.478501312675} O1 1 1
14 {} {0.327057417925 0.250341635648 0.569838115254} Si1 2 1
14 {} {0.596498402603 0.337624099892 0.426183363586} Si2 3 1
8 {} {0.555903377228 0.477344779216 0.349826827589} O2 4 1
8 {} {0.322573319903 0.372771584402 0.679131373618} O3 5 1
14 {} {0.254131442612 0.512477034475 0.733517088746} Si3 6 1
14 {} {0.539740579143 0.640851748975 0.359685228235} Si4 7 1
1 {} {0.330097978515 0.12167772761 0.644455950333} H1 8 1
1 {} {0.209576933485 0.259437813013 0.478572700719} H2 9 1
1 {} {0.664898494745 0.250430012302 0.327470618029} H3 10 1
1 {} {0.683582626324 0.369861315003 0.542888569768} H4 11 1
1 {} {0.107494680678 0.493990857601 0.749906129355} H5 12 1
1 {} {0.322860605264 0.543491373661 0.86191386622} H6 13 1
1 {} {0.404974803597 0.679393673858 0.310393487427} H7 14 1
1 {} {0.64572867689 0.707190208331 0.278157676187} H8 15 1
1 {} {0.553646880243 0.685462566465 0.502598986073} H10 16 1
8 {} {0.269925009291 0.636727507749 0.625704855612} O 17 1
1 {} {0.358224942878 0.675495067949 0.612311726303} 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