iterations/neb0_image06_iter29.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.468728564686 0.226409666437 0.481601507467} O1 1 1
14 {} {0.331906708604 0.232814634618 0.572316606527} Si1 2 1
14 {} {0.5973120657 0.319767397352 0.438477536095} Si2 3 1
8 {} {0.544001763845 0.46939780778 0.395899254713} O2 4 1
8 {} {0.33232346777 0.36704074444 0.666846337076} O3 5 1
14 {} {0.289779264407 0.523534708217 0.685668242292} Si3 6 1
14 {} {0.497778698127 0.621419523347 0.442722111752} Si4 7 1
1 {} {0.329401791559 0.111853434225 0.659203165885} H1 8 1
1 {} {0.21584978942 0.23534606143 0.478546911606} H2 9 1
1 {} {0.666003628173 0.244092739807 0.327775511333} H3 10 1
1 {} {0.693180424431 0.331042886126 0.553418561194} H4 11 1
1 {} {0.140718231459 0.519056550913 0.703495954971} H5 12 1
1 {} {0.339307782567 0.556529324615 0.821042287395} H6 13 1
1 {} {0.351959538489 0.793691839075 0.420449876533} H7 14 1
1 {} {0.525874755359 0.683767043195 0.301809001714} H8 15 1
1 {} {0.59184985822 0.682055021215 0.535544021478} H10 16 1
8 {} {0.359345643836 0.604645022648 0.557739999772} O 17 1
1 {} {0.334764165712 0.750053545352 0.488501100702} 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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4 1 0 0
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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
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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