iterations/neb0_image02_iter212.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 {} {0.460759264534 0.259327463138 0.49114092378} O1 1 1
14 {} {0.327567083989 0.239206666558 0.584550267646} Si1 2 1
14 {} {0.583753206185 0.346789119435 0.429298455191} Si2 3 1
8 {} {0.529227416173 0.48949718605 0.367821350432} O2 4 1
8 {} {0.314943815187 0.358440596874 0.697434503632} O3 5 1
14 {} {0.247217675179 0.50492276177 0.729111693963} Si3 6 1
14 {} {0.557307787762 0.651233832423 0.358693743922} Si4 7 1
1 {} {0.341783903615 0.109675234283 0.656045421569} H1 8 1
1 {} {0.20818204949 0.24098189805 0.495630258799} H2 9 1
1 {} {0.643083163402 0.268508117956 0.318464072627} H3 10 1
1 {} {0.683289750174 0.376898020043 0.535785698513} H4 11 1
1 {} {0.100385603484 0.489137341272 0.74488206347} H5 12 1
1 {} {0.313674747717 0.554497876352 0.852549408409} H6 13 1
1 {} {0.432328382112 0.717514182304 0.313812874461} H7 14 1
1 {} {0.667967137098 0.680878880677 0.262282290823} H8 15 1
1 {} {0.594199428669 0.705388917108 0.494006633614} H10 16 1
8 {} {0.264055350641 0.610281033498 0.603012655599} O 17 1
1 {} {0.340360427156 0.669338887344 0.596535733727} 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