iterations/neb0_image04_iter36.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 {} {0.470508898892 0.22982264824 0.483093397008} O1 1 1
14 {} {0.33298276988 0.235889660257 0.571800958152} Si1 2 1
14 {} {0.590580879376 0.331334672488 0.436808078362} Si2 3 1
8 {} {0.528193478765 0.477943242497 0.39777060365} O2 4 1
8 {} {0.33374482828 0.37317032404 0.657340066023} O3 5 1
14 {} {0.278497640593 0.523909580089 0.697834964387} Si3 6 1
14 {} {0.515816721417 0.643861132859 0.403306511985} Si4 7 1
1 {} {0.3305717197 0.119083800122 0.662557870025} H1 8 1
1 {} {0.215888886897 0.233486567142 0.482023332754} H2 9 1
1 {} {0.659483705413 0.253430409906 0.328879721648} H3 10 1
1 {} {0.689098871666 0.334453128072 0.548956950737} H4 11 1
1 {} {0.129564088043 0.522420810984 0.704638371} H5 12 1
1 {} {0.340419853377 0.562119662002 0.827921984706} H6 13 1
1 {} {0.392167368206 0.730015086297 0.402807606276} H7 14 1
1 {} {0.568963496826 0.688219138846 0.272092729329} H8 15 1
1 {} {0.586931287027 0.683706963178 0.526947618717} H10 16 1
8 {} {0.332301756955 0.620448741426 0.577340300861} O 17 1
1 {} {0.314369877938 0.709202393396 0.54893694732} 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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2 0 0 0
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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3 16 5 {0 0 0} 0
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5 4 1 {0 0 0} 0
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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
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end