iterations/neb0_image03_iter218.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.456923093959 0.267008337912 0.490645362434} O1 1 1
14 {} {0.32391741298 0.238185050589 0.58228729543} Si1 2 1
14 {} {0.582740952517 0.351302695997 0.429907888593} Si2 3 1
8 {} {0.533316859464 0.4948771284 0.368680640916} O2 4 1
8 {} {0.304840314047 0.350453037813 0.700129313015} O3 5 1
14 {} {0.256724273303 0.503540989596 0.738404906601} Si3 6 1
14 {} {0.564205619337 0.656449092148 0.361630821769} Si4 7 1
1 {} {0.340610427808 0.10597229485 0.649149834097} H1 8 1
1 {} {0.206191768879 0.239938415912 0.49020156125} H2 9 1
1 {} {0.641248759405 0.270177457174 0.320840312187} H3 10 1
1 {} {0.682816542829 0.376410963326 0.537095837893} H4 11 1
1 {} {0.10815354823 0.510407050187 0.736675483968} H5 12 1
1 {} {0.316766633727 0.53603002183 0.869292582017} H6 13 1
1 {} {0.436771408662 0.72473367329 0.325546026007} H7 14 1
1 {} {0.665247274063 0.683454470797 0.255511912007} H8 15 1
1 {} {0.614563618435 0.708636768791 0.491188153209} H10 16 1
8 {} {0.31675020332 0.617697735471 0.630329848672} O 17 1
1 {} {0.258297488001 0.63724287727 0.553539911859} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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