iterations/neb0_image04_iter28.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	{{}}
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	WyckoffPosition	int	-1
@end
@data
8 {} {0.469472958072 0.227764687036 0.483466619404} O1 1 1
14 {} {0.33301268261 0.236602971524 0.572353439243} Si1 2 1
14 {} {0.593361293742 0.328380058 0.436293735049} Si2 3 1
8 {} {0.53379846526 0.479192830204 0.39413594253} O2 4 1
8 {} {0.332533759888 0.377154048988 0.658748525605} O3 5 1
14 {} {0.277434191511 0.523716401318 0.700504213922} Si3 6 1
14 {} {0.509462590079 0.647405989967 0.404399605139} Si4 7 1
1 {} {0.330181213514 0.116675412641 0.662047581731} H1 8 1
1 {} {0.215936248594 0.233814081637 0.480848584995} H2 9 1
1 {} {0.663285348448 0.246302781169 0.328522048889} H3 10 1
1 {} {0.691762266667 0.331189584149 0.551498270481} H4 11 1
1 {} {0.132395638193 0.518851952189 0.705568393649} H5 12 1
1 {} {0.340060916627 0.558721954907 0.82620536156} H6 13 1
1 {} {0.389126554029 0.736409897547 0.399234279332} H7 14 1
1 {} {0.567692631121 0.688963701565 0.272111449159} H8 15 1
1 {} {0.584282632416 0.679814305274 0.526556632329} H10 16 1
8 {} {0.330894557198 0.622574457071 0.578727118105} O 17 1
1 {} {0.315392184017 0.718982847501 0.549836208704} 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
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14 6 0 0
16 5 0 2
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7 1 0 0
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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
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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
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end