iterations/neb0_image03_iter236.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.456092229568 0.266974103225 0.489813823169} O1 1 1
14 {} {0.323513554664 0.238861944884 0.582030656362} Si1 2 1
14 {} {0.583356248313 0.350708752786 0.429915731938} Si2 3 1
8 {} {0.534184492647 0.494624958593 0.368440080085} O2 4 1
8 {} {0.30415497752 0.352113679804 0.69861001066} O3 5 1
14 {} {0.256102051671 0.50433938435 0.737993664991} Si3 6 1
14 {} {0.563997884024 0.657079960401 0.361638054171} Si4 7 1
1 {} {0.34079664351 0.107276196676 0.648806404238} H1 8 1
1 {} {0.206761876768 0.239763472605 0.489787340772} H2 9 1
1 {} {0.642828487402 0.269355791657 0.320211587711} H3 10 1
1 {} {0.683191006662 0.375640019754 0.538145497818} H4 11 1
1 {} {0.107503913045 0.508310860019 0.738953860416} H5 12 1
1 {} {0.316998709708 0.536869254047 0.869003591057} H6 13 1
1 {} {0.43568038299 0.724175803109 0.32798653271} H7 14 1
1 {} {0.664774052105 0.684729259339 0.255174154279} H8 15 1
1 {} {0.616798060618 0.707930595572 0.491337347602} H10 16 1
8 {} {0.312267619539 0.61823475782 0.631375892453} O 17 1
1 {} {0.261083994339 0.63552927177 0.551833430176} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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