iterations/neb0_image01_iter107.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.46715521126 0.243309546264 0.473452261659} O1 1 1
14 {} {0.328051230231 0.249622478966 0.560584431633} Si1 2 1
14 {} {0.59838355236 0.332307666742 0.430148415746} Si2 3 1
8 {} {0.552836844821 0.475684773752 0.364741494502} O2 4 1
8 {} {0.331175621134 0.379936497838 0.660635002274} O3 5 1
14 {} {0.262461830048 0.515070861346 0.724817901008} Si3 6 1
14 {} {0.531633715419 0.638793267247 0.371563556003} Si4 7 1
1 {} {0.320386047176 0.125975758993 0.642936392247} H1 8 1
1 {} {0.213352066572 0.259302114001 0.465970192534} H2 9 1
1 {} {0.670646646189 0.254983732918 0.32615285926} H3 10 1
1 {} {0.683690555671 0.357036235623 0.550160539535} H4 11 1
1 {} {0.117739003738 0.490441598389 0.747931694561} H5 12 1
1 {} {0.337622018912 0.544865529192 0.850040884276} H6 13 1
1 {} {0.39015673477 0.672650003887 0.340740690917} H7 14 1
1 {} {0.622224853501 0.70445784857 0.272925181865} H8 15 1
1 {} {0.563976084703 0.689125245858 0.509388540939} H10 16 1
8 {} {0.267534376593 0.643722422899 0.621839684661} O 17 1
1 {} {0.351059735558 0.695232375049 0.617028272448} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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