iterations/neb0_image02_iter114.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 {} {0.467860922581 0.239043589921 0.479833516122} O1 1 1
14 {} {0.329587339056 0.242753585847 0.56873307066} Si1 2 1
14 {} {0.593375052569 0.33370029462 0.43192184373} Si2 3 1
8 {} {0.538548801604 0.476857184701 0.374170972209} O2 4 1
8 {} {0.32902855456 0.373360325924 0.668048176635} O3 5 1
14 {} {0.263174597696 0.51571715504 0.716748578469} Si3 6 1
14 {} {0.534443005395 0.641532291481 0.375633998165} Si4 7 1
1 {} {0.326465205299 0.119399849652 0.652189167015} H1 8 1
1 {} {0.212940575129 0.24775747001 0.476120728227} H2 9 1
1 {} {0.661395977967 0.261180148611 0.321805354787} H3 10 1
1 {} {0.684333086228 0.357455006485 0.547906073382} H4 11 1
1 {} {0.117982140625 0.495981229496 0.737893359858} H5 12 1
1 {} {0.334955292946 0.55737584015 0.840416317513} H6 13 1
1 {} {0.395499105857 0.688753632682 0.349630510374} H7 14 1
1 {} {0.625284105596 0.694052303432 0.270013535735} H8 15 1
1 {} {0.5792719531 0.692521898575 0.509005040942} H10 16 1
8 {} {0.276160174413 0.63140645123 0.599343449162} O 17 1
1 {} {0.339780219976 0.703669727687 0.611644322852} 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