iterations/neb0_image04_iter96.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 {} {0.467467347714 0.23336742665 0.488733632293} O1 1 1
14 {} {0.32921011766 0.228859878481 0.577523843227} Si1 2 1
14 {} {0.583488368315 0.339934410804 0.44024879193} Si2 3 1
8 {} {0.517413229185 0.484790930694 0.402874485911} O2 4 1
8 {} {0.322849656793 0.357323587843 0.68082026601} O3 5 1
14 {} {0.279053300582 0.513891402834 0.700834090037} Si3 6 1
14 {} {0.526464906909 0.650359857987 0.401348413616} Si4 7 1
1 {} {0.329342895083 0.104042500324 0.658669202691} H1 8 1
1 {} {0.212621359062 0.233533249628 0.485199059838} H2 9 1
1 {} {0.646470463391 0.283226048268 0.31837354917} H3 10 1
1 {} {0.682808772082 0.350516735089 0.551245192358} H4 11 1
1 {} {0.13076407861 0.531782882444 0.69386933218} H5 12 1
1 {} {0.341236916265 0.560550493663 0.827439020505} H6 13 1
1 {} {0.403017046647 0.733259004963 0.39322372904} H7 14 1
1 {} {0.593347889955 0.682044173415 0.270871817023} H8 15 1
1 {} {0.60501590949 0.699686379313 0.518886951161} H10 16 1
8 {} {0.342791484582 0.603934177064 0.578396904693} O 17 1
1 {} {0.296722360489 0.681414806873 0.542499702861} 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
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
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
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
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
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end