iterations/neb0_image04_iter53.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 {} {0.468426068992 0.226782518098 0.481682036006} O1 1 1
14 {} {0.330961802754 0.234808529838 0.57196300243} Si1 2 1
14 {} {0.588054054594 0.331596181724 0.43869051357} Si2 3 1
8 {} {0.521530984545 0.477100653109 0.399703024857} O2 4 1
8 {} {0.331548805456 0.370543012326 0.665400641328} O3 5 1
14 {} {0.277508695092 0.520051901843 0.700627933837} Si3 6 1
14 {} {0.521087467679 0.643540845975 0.405336989379} Si4 7 1
1 {} {0.331528781504 0.119096475037 0.66501104921} H1 8 1
1 {} {0.212899559687 0.233090642565 0.480599321649} H2 9 1
1 {} {0.654399810973 0.268358740296 0.321226074019} H3 10 1
1 {} {0.687219015606 0.345545784896 0.550331785141} H4 11 1
1 {} {0.128768900642 0.52690953839 0.703085525497} H5 12 1
1 {} {0.339139871109 0.563966497659 0.828101975135} H6 13 1
1 {} {0.395841349986 0.723971762901 0.398588075815} H7 14 1
1 {} {0.576995084093 0.685863196237 0.273241920794} H8 15 1
1 {} {0.598069256456 0.69148828533 0.524375088712} H10 16 1
8 {} {0.336048565319 0.611501890394 0.577825521275} O 17 1
1 {} {0.310058054569 0.698301511632 0.545267530625} 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