iterations/neb0_image03_iter98.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 {} {0.467004367475 0.236017525124 0.484399222951} O1 1 1
14 {} {0.3294025622 0.236385728292 0.573771716289} Si1 2 1
14 {} {0.587805312387 0.335861579607 0.434473574157} Si2 3 1
8 {} {0.526519541189 0.479671120829 0.38605076358} O2 4 1
8 {} {0.325878272337 0.365465891573 0.674653802698} O3 5 1
14 {} {0.270501552044 0.515445082749 0.711738326145} Si3 6 1
14 {} {0.53450320925 0.644516329157 0.383182059375} Si4 7 1
1 {} {0.32922892056 0.113247735912 0.657419318487} H1 8 1
1 {} {0.212737949311 0.239008508506 0.480811397242} H2 9 1
1 {} {0.653889862256 0.271174356432 0.318916833157} H3 10 1
1 {} {0.682877536695 0.354982001846 0.547265348325} H4 11 1
1 {} {0.121423536896 0.51436839645 0.72288226062} H5 12 1
1 {} {0.335097024372 0.557401726824 0.839311682261} H6 13 1
1 {} {0.399693971695 0.704032204611 0.360157888747} H7 14 1
1 {} {0.621540825728 0.685773575874 0.2686273022} H8 15 1
1 {} {0.593099606184 0.696398410972 0.510419334349} H10 16 1
8 {} {0.318529170911 0.613241000913 0.58742135186} O 17 1
1 {} {0.30035289746 0.709526786433 0.589555811953} 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