iterations/neb0_image01_iter152.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 {} {0.465717836745 0.250901501318 0.476318904139} O1 1 1
14 {} {0.327277138106 0.250848529726 0.565388621124} Si1 2 1
14 {} {0.597503309858 0.33488602385 0.427678190031} Si2 3 1
8 {} {0.55540328565 0.476585005302 0.355544828884} O2 4 1
8 {} {0.326186378389 0.378187177673 0.668796451863} O3 5 1
14 {} {0.25725585071 0.514150144615 0.730642161399} Si3 6 1
14 {} {0.537083400977 0.639271160743 0.365383803412} Si4 7 1
1 {} {0.324873462226 0.124692793402 0.64394297859} H1 8 1
1 {} {0.211281222609 0.259909159814 0.472385168728} H2 9 1
1 {} {0.667869873017 0.252615699169 0.326407556236} H3 10 1
1 {} {0.683728033096 0.365520987514 0.545420415344} H4 11 1
1 {} {0.111569696696 0.492708317032 0.750326442812} H5 12 1
1 {} {0.330199466191 0.540451107178 0.857778932967} H6 13 1
1 {} {0.39716736375 0.672943615031 0.326420439848} H7 14 1
1 {} {0.634918238329 0.706853519806 0.275653056418} H8 15 1
1 {} {0.559950919731 0.687263587939 0.505872744001} H10 16 1
8 {} {0.267380981373 0.643408783732 0.627921096659} O 17 1
1 {} {0.354719530173 0.681320778228 0.609176148877} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
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
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end