iterations/neb0_image01_iter160.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.465118403709 0.252558998612 0.476676466817} O1 1 1
14 {} {0.327318074563 0.251015048071 0.5658319347} Si1 2 1
14 {} {0.597510759775 0.335463150161 0.427455162563} Si2 3 1
8 {} {0.556083380987 0.476532940166 0.354264961664} O2 4 1
8 {} {0.325326353697 0.377633267609 0.670125682929} O3 5 1
14 {} {0.256942932059 0.513944885792 0.731648018486} Si3 6 1
14 {} {0.537286050491 0.639458907093 0.363894329941} Si4 7 1
1 {} {0.325594029778 0.124790031902 0.643828876599} H1 8 1
1 {} {0.211315586878 0.259842102681 0.473495153926} H2 9 1
1 {} {0.66739090975 0.251884200515 0.327086335114} H3 10 1
1 {} {0.68393864616 0.366170492919 0.544694570076} H4 11 1
1 {} {0.111268041876 0.493260682189 0.750530280924} H5 12 1
1 {} {0.328537995019 0.540298436064 0.859415410209} H6 13 1
1 {} {0.398834866741 0.674365834173 0.323574492848} H7 14 1
1 {} {0.636713972685 0.70722376823 0.275854748089} H8 15 1
1 {} {0.558642754987 0.686369218646 0.505083846834} H10 16 1
8 {} {0.267255041397 0.642651728292 0.628725849308} O 17 1
1 {} {0.355008165957 0.679054172313 0.608871800042} 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
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4 1 0 0
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11 5 0 0
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
0 12 5 {0 0 0} 0
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5 3 2 {0 0 0} 0
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7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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