iterations/neb0_image01_iter205.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 {} {0.463833513424 0.256574189365 0.477821001306} O1 1 1
14 {} {0.327320582216 0.251017199325 0.568405500849} Si1 2 1
14 {} {0.596987723666 0.336924430789 0.426516872669} Si2 3 1
8 {} {0.556447583111 0.476914700548 0.351003848391} O2 4 1
8 {} {0.323561393094 0.374558508001 0.676226609964} O3 5 1
14 {} {0.254922053451 0.512820800358 0.733393639101} Si3 6 1
14 {} {0.539053727129 0.640272674951 0.360856145671} Si4 7 1
1 {} {0.328652519056 0.123304508892 0.644142268736} H1 8 1
1 {} {0.210216607577 0.25945341587 0.476854048007} H2 9 1
1 {} {0.665680741507 0.250330608677 0.327806341805} H3 10 1
1 {} {0.683787175717 0.368538210774 0.543334720177} H4 11 1
1 {} {0.108604460222 0.49426398009 0.75073322355} H5 12 1
1 {} {0.324183788325 0.541853842181 0.861775910358} H6 13 1
1 {} {0.403071276117 0.678617777285 0.31386441135} H7 14 1
1 {} {0.64250507806 0.707343393261 0.277255463174} H8 15 1
1 {} {0.554985917181 0.685049930766 0.503370666917} H10 16 1
8 {} {0.269118831734 0.638400874334 0.627096984689} O 17 1
1 {} {0.357152933779 0.676278765295 0.61060022665} 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