iterations/neb0_image09_iter239.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472647273915 0.214948431552 0.494197517093} O1 1 1
14 {} {0.333236314799 0.214941875555 0.581584073502} Si1 2 1
14 {} {0.606606856166 0.295596621285 0.445651693256} Si2 3 1
8 {} {0.570616412231 0.451189043783 0.405303704651} O2 4 1
8 {} {0.32244667898 0.349502613838 0.67552285459} O3 5 1
14 {} {0.300722205771 0.512812535823 0.672538132318} Si3 6 1
14 {} {0.511905571999 0.596802365783 0.452545810903} Si4 7 1
1 {} {0.333923811128 0.0968097119284 0.671515767777} H1 8 1
1 {} {0.219077302846 0.210769668106 0.485895436502} H2 9 1
1 {} {0.65901432262 0.228495324451 0.324303379303} H3 10 1
1 {} {0.70594640307 0.295290621603 0.556590885278} H4 11 1
1 {} {0.155954109961 0.543928491214 0.659414354486} H5 12 1
1 {} {0.358779284233 0.566915940855 0.798271804673} H6 13 1
1 {} {0.315174785246 0.916353515251 0.433912436446} H7 14 1
1 {} {0.47470309198 0.673028405521 0.330557457699} H8 15 1
1 {} {0.615067698954 0.666831443886 0.534077649874} H10 16 1
8 {} {0.37549349183 0.579564465586 0.542906770443} O 17 1
1 {} {0.278770516153 0.858736866129 0.466267891184} 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
12 5 0 0
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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