iterations/neb0_image01_iter85.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 {} {0.467725432895 0.241794204113 0.473254880378} O1 1 1
14 {} {0.328311889204 0.249232300589 0.55987104015} Si1 2 1
14 {} {0.598306468424 0.331754431214 0.43014746029} Si2 3 1
8 {} {0.551642919575 0.475398092979 0.36697239526} O2 4 1
8 {} {0.331462138758 0.379764306207 0.659208305689} O3 5 1
14 {} {0.26321460404 0.515476580848 0.722921441076} Si3 6 1
14 {} {0.530706287431 0.638421673986 0.373352478936} Si4 7 1
1 {} {0.319774705415 0.126040492356 0.642763958331} H1 8 1
1 {} {0.213363821159 0.259639716008 0.465689259801} H2 9 1
1 {} {0.671304489192 0.256541004783 0.325032093983} H3 10 1
1 {} {0.682443053561 0.356291680027 0.550651767942} H4 11 1
1 {} {0.119091128318 0.489097235748 0.747150589864} H5 12 1
1 {} {0.339418837864 0.546910206534 0.84674591801} H6 13 1
1 {} {0.38867219529 0.67049121611 0.344164852207} H7 14 1
1 {} {0.620341546142 0.703273677688 0.273549799756} H8 15 1
1 {} {0.565574774713 0.690246555792 0.509893286071} H10 16 1
8 {} {0.268289022188 0.643858986221 0.620169654601} O 17 1
1 {} {0.350442829244 0.698285574697 0.619518814516} 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