iterations/neb0_image03_iter267.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 {} {0.457485244422 0.266573054441 0.486264328931} O1 1 1
14 {} {0.324229989969 0.240766647084 0.578019156016} Si1 2 1
14 {} {0.587046160769 0.349380193054 0.429861719342} Si2 3 1
8 {} {0.540039250793 0.493666235186 0.369302232972} O2 4 1
8 {} {0.303502159842 0.357300152218 0.691523093529} O3 5 1
14 {} {0.252146219272 0.50686456864 0.736381778224} Si3 6 1
14 {} {0.565273265439 0.656470439447 0.365161267024} Si4 7 1
1 {} {0.341727107422 0.11183051891 0.649722169427} H1 8 1
1 {} {0.205477981878 0.238276382847 0.487316061966} H2 9 1
1 {} {0.64614690694 0.269076303455 0.319524942555} H3 10 1
1 {} {0.682746639692 0.371357784506 0.542066328654} H4 11 1
1 {} {0.102876853047 0.501656125544 0.747980438609} H5 12 1
1 {} {0.317534324363 0.541572669813 0.865026513814} H6 13 1
1 {} {0.432787999387 0.720530884405 0.341804768212} H7 14 1
1 {} {0.657232161281 0.689878322292 0.253691824152} H8 15 1
1 {} {0.625656711353 0.704088839869 0.492472789782} H10 16 1
8 {} {0.303199128483 0.624488119206 0.631747891758} O 17 1
1 {} {0.264978027484 0.628740804975 0.543190280693} 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