iterations/neb0_image03_iter268.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457319651528 0.266377773241 0.486199753808} O1 1 1
14 {} {0.324231401982 0.240743046498 0.578158984939} Si1 2 1
14 {} {0.586830140552 0.349229296392 0.429874581442} Si2 3 1
8 {} {0.539809567003 0.493728544057 0.369434608126} O2 4 1
8 {} {0.303489818256 0.357452441256 0.691346968486} O3 5 1
14 {} {0.252162130493 0.506944677093 0.736204459256} Si3 6 1
14 {} {0.565412167789 0.656478567374 0.365241545696} Si4 7 1
1 {} {0.341686481705 0.111871155199 0.649733977146} H1 8 1
1 {} {0.205746899066 0.238207799568 0.487243211807} H2 9 1
1 {} {0.646417846308 0.269170180523 0.319469531387} H3 10 1
1 {} {0.682821548403 0.371193689883 0.542125855073} H4 11 1
1 {} {0.102988530436 0.50166386077 0.747995392857} H5 12 1
1 {} {0.317579609801 0.541777404574 0.864793731587} H6 13 1
1 {} {0.432571619811 0.720176140338 0.342301671974} H7 14 1
1 {} {0.657082521399 0.690027604384 0.253564348343} H8 15 1
1 {} {0.625932180324 0.704113918742 0.492729973408} H10 16 1
8 {} {0.302914900093 0.624505815988 0.631414817403} O 17 1
1 {} {0.26508911562 0.628856129072 0.543224173207} 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
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
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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
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end