iterations/neb0_image04_iter62.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467862741664 0.227462499913 0.48255715296} O1 1 1
14 {} {0.330481259353 0.233295355474 0.573332448557} Si1 2 1
14 {} {0.586557749008 0.333262351564 0.438144239085} Si2 3 1
8 {} {0.520793163199 0.478631369096 0.401581833912} O2 4 1
8 {} {0.328698595827 0.366402593282 0.670105854984} O3 5 1
14 {} {0.277834129514 0.518369555829 0.701299139099} Si3 6 1
14 {} {0.523036144225 0.64474661837 0.404563026359} Si4 7 1
1 {} {0.330889354149 0.117105129863 0.665081821932} H1 8 1
1 {} {0.212809265336 0.233638365537 0.481261484254} H2 9 1
1 {} {0.6530678713 0.273609753393 0.318314643061} H3 10 1
1 {} {0.685044797849 0.348927884148 0.550767082138} H4 11 1
1 {} {0.129321109216 0.527850236091 0.702265149908} H5 12 1
1 {} {0.338381796181 0.563393350603 0.829006117695} H6 13 1
1 {} {0.395937200158 0.725239430067 0.395149818284} H7 14 1
1 {} {0.58123081015 0.683900229053 0.276060009444} H8 15 1
1 {} {0.601973555255 0.692951225396 0.521117545283} H10 16 1
8 {} {0.338555209094 0.60929487296 0.576959848561} O 17 1
1 {} {0.307611375753 0.694437145815 0.543490785036} 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