iterations/neb0_image02_iter191.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.463237340344 0.255393291667 0.490957254626} O1 1 1
14 {} {0.328274630118 0.239739769424 0.582783478782} Si1 2 1
14 {} {0.585406038583 0.345279083077 0.429701259849} Si2 3 1
8 {} {0.528837427721 0.487333226392 0.36924614237} O2 4 1
8 {} {0.317779318823 0.360587177942 0.693397371671} O3 5 1
14 {} {0.24991369184 0.506618005003 0.727201505971} Si3 6 1
14 {} {0.553285546116 0.650023383893 0.360964968844} Si4 7 1
1 {} {0.33890841593 0.110888502282 0.655899011559} H1 8 1
1 {} {0.209214787453 0.241363078364 0.493321923143} H2 9 1
1 {} {0.645327498199 0.266842596103 0.318785072057} H3 10 1
1 {} {0.683992120118 0.374152499692 0.537919083119} H4 11 1
1 {} {0.10317780493 0.490839393035 0.742586147919} H5 12 1
1 {} {0.316624198234 0.555719120244 0.850930318005} H6 13 1
1 {} {0.426714904493 0.715168432646 0.317246879761} H7 14 1
1 {} {0.6618556351 0.681016649727 0.263525959275} H8 15 1
1 {} {0.590744961755 0.702518302424 0.496150775426} H10 16 1
8 {} {0.266566973775 0.61344377162 0.601996306033} O 17 1
1 {} {0.340224834067 0.675591656691 0.598444673534} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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