iterations/neb0_image05_iter199.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.47452332145 0.244410890279 0.489422200343} O1 1 1
14 {} {0.326816834467 0.226703924282 0.562564537918} Si1 2 1
14 {} {0.601935379152 0.34313889058 0.467664496797} Si2 3 1
8 {} {0.55920547059 0.498702522601 0.498126230657} O2 4 1
8 {} {0.280449634258 0.362267876798 0.640270524971} O3 5 1
14 {} {0.244062827091 0.522221433884 0.662665068716} Si3 6 1
14 {} {0.563628633996 0.654645718743 0.443090807256} Si4 7 1
1 {} {0.338228489894 0.116176121329 0.660814931617} H1 8 1
1 {} {0.22568283266 0.192134263022 0.459477968177} H2 9 1
1 {} {0.64444325389 0.336963400342 0.325500510641} H3 10 1
1 {} {0.710438238231 0.306644983214 0.564137657396} H4 11 1
1 {} {0.133407667262 0.522097275413 0.763781277179} H5 12 1
1 {} {0.36993799465 0.597265737043 0.704474984919} H6 13 1
1 {} {0.477003425243 0.732286113577 0.538982762518} H7 14 1
1 {} {0.509858192848 0.664641884952 0.301992443658} H8 15 1
1 {} {0.703485648029 0.705823694856 0.440995404573} H10 16 1
8 {} {0.188047781387 0.596480692759 0.524590417173} O 17 1
1 {} {0.258930386282 0.649912563915 0.482505947227} 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