iterations/neb0_image05_iter105.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 {} {0.470507091229 0.227395530306 0.491145256459} O1 1 1
14 {} {0.330984916889 0.22326014227 0.574355012199} Si1 2 1
14 {} {0.591429324942 0.332364580041 0.448804443385} Si2 3 1
8 {} {0.532108915477 0.482026630266 0.42276191312} O2 4 1
8 {} {0.324928505647 0.356258808746 0.672568986414} O3 5 1
14 {} {0.287016949195 0.513299801258 0.67968769295} Si3 6 1
14 {} {0.505366221417 0.65072840682 0.428199180005} Si4 7 1
1 {} {0.327632909512 0.102187533808 0.658570099725} H1 8 1
1 {} {0.214547736897 0.228398430346 0.48327723529} H2 9 1
1 {} {0.648718564582 0.279116672106 0.321802438987} H3 10 1
1 {} {0.693273341476 0.328418853736 0.559695490656} H4 11 1
1 {} {0.140620755403 0.537910689409 0.677980207643} H5 12 1
1 {} {0.359466645246 0.57595673305 0.792765633209} H6 13 1
1 {} {0.41013515989 0.777245986144 0.437074661804} H7 14 1
1 {} {0.525948749095 0.675284029306 0.282946356522} H8 15 1
1 {} {0.603916227834 0.698040399296 0.528857079534} H10 16 1
8 {} {0.336300812456 0.595224176626 0.538108221091} O 17 1
1 {} {0.307183257054 0.689400520977 0.532458094037} 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