iterations/neb0_image01_iter75.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 {} {0.467837521622 0.240924517746 0.472855478845} O1 1 1
14 {} {0.328370348994 0.249033514936 0.55949288253} Si1 2 1
14 {} {0.598520251578 0.331519003386 0.430372388646} Si2 3 1
8 {} {0.551604710373 0.475229239035 0.367582585132} O2 4 1
8 {} {0.331644255061 0.379543932661 0.658805906473} O3 5 1
14 {} {0.26400005592 0.515401010802 0.72248030033} Si3 6 1
14 {} {0.530384307152 0.638152564901 0.374123885246} Si4 7 1
1 {} {0.31952016987 0.125926840007 0.642406920515} H1 8 1
1 {} {0.213259220421 0.259968068077 0.4657308568} H2 9 1
1 {} {0.671306070488 0.256766362173 0.324561734805} H3 10 1
1 {} {0.682364296578 0.35629502363 0.551220834033} H4 11 1
1 {} {0.11990967496 0.489500424556 0.746501223627} H5 12 1
1 {} {0.34027853204 0.5464102586 0.846685143282} H6 13 1
1 {} {0.387627925067 0.670107247014 0.344904608666} H7 14 1
1 {} {0.61949885044 0.702827429554 0.274012586893} H8 15 1
1 {} {0.566145448479 0.690708827464 0.509988029344} H10 16 1
8 {} {0.268643792006 0.644181822281 0.619322240238} O 17 1
1 {} {0.349170714022 0.700021853908 0.620010391082} 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