iterations/neb0_image01_iter70.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 {} {0.467929037539 0.240684463217 0.472618716672} O1 1 1
14 {} {0.328385018576 0.248913134502 0.559296073107} Si1 2 1
14 {} {0.59853613348 0.331246959629 0.430584790428} Si2 3 1
8 {} {0.551714085177 0.475189952037 0.367751005444} O2 4 1
8 {} {0.33201607654 0.379595682878 0.658664496818} O3 5 1
14 {} {0.264240752167 0.515190637724 0.722593502183} Si3 6 1
14 {} {0.530045623695 0.638022846063 0.374265391493} Si4 7 1
1 {} {0.319439517681 0.125776290581 0.642238344461} H1 8 1
1 {} {0.213149238803 0.260113226558 0.4655915625} H2 9 1
1 {} {0.671230056841 0.256858451905 0.324544596028} H3 10 1
1 {} {0.682433435999 0.356292436564 0.55140256135} H4 11 1
1 {} {0.119981912797 0.489829114377 0.746304795851} H5 12 1
1 {} {0.340625907032 0.546024200327 0.846709768857} H6 13 1
1 {} {0.387395486225 0.670053099393 0.345115872252} H7 14 1
1 {} {0.619187970034 0.702725788266 0.274152979611} H8 15 1
1 {} {0.566276289366 0.6908609313 0.510038492494} H10 16 1
8 {} {0.269463979732 0.644699922592 0.61912216963} O 17 1
1 {} {0.348035624609 0.700440807545 0.620062875839} 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