iterations/neb0_image03_iter75.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 {} {0.467933470596 0.233048077408 0.481580136182} O1 1 1
14 {} {0.330283530454 0.237393012064 0.571197966569} Si1 2 1
14 {} {0.589830404802 0.333063000001 0.43366860274} Si2 3 1
8 {} {0.528606054427 0.477303444112 0.387535992957} O2 4 1
8 {} {0.326774971305 0.369130023566 0.668877138216} O3 5 1
14 {} {0.272185415269 0.517911315024 0.708901694749} Si3 6 1
14 {} {0.529911379398 0.642329242465 0.387875165872} Si4 7 1
1 {} {0.327994083703 0.117698727199 0.659306211755} H1 8 1
1 {} {0.213690223549 0.239698501686 0.479111182152} H2 9 1
1 {} {0.657554639634 0.268758042462 0.31775576301} H3 10 1
1 {} {0.682374381007 0.352981431245 0.548711657312} H4 11 1
1 {} {0.123773032998 0.513914253289 0.721315929069} H5 12 1
1 {} {0.337108874599 0.559993598045 0.836444364953} H6 13 1
1 {} {0.39287277048 0.69670088102 0.368124763544} H7 14 1
1 {} {0.612389450363 0.68860831255 0.272598251669} H8 15 1
1 {} {0.593646591787 0.693103113711 0.513125131443} H10 16 1
8 {} {0.316372617734 0.617019495794 0.584802849002} O 17 1
1 {} {0.306784219354 0.71386348263 0.59012520535} 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