./iterations/neb0_image01_iter259.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 {} {0.462615564917 0.259181909811 0.479537805005} O1 1 1
14 {} {0.327309269309 0.249416425879 0.571436124655} Si1 2 1
14 {} {0.595625618306 0.338584242855 0.426278583965} Si2 3 1
8 {} {0.554860632831 0.477871656323 0.34986334389} O2 4 1
8 {} {0.321770561197 0.369919042075 0.682549663528} O3 5 1
14 {} {0.254144582695 0.511233918218 0.732901786465} Si3 6 1
14 {} {0.540269239756 0.641361110408 0.359073268397} Si4 7 1
1 {} {0.331662029155 0.119979403664 0.643968735785} H1 8 1
1 {} {0.208728276883 0.258265318006 0.482128984251} H2 9 1
1 {} {0.662845462109 0.251456146165 0.326990866831} H3 10 1
1 {} {0.682787204953 0.371440132719 0.542413371234} H4 11 1
1 {} {0.107627933781 0.494184650917 0.746976225804} H5 12 1
1 {} {0.321364583025 0.546485781321 0.860704273699} H6 13 1
1 {} {0.406713147938 0.681006799478 0.306587379032} H7 14 1
1 {} {0.6489599405 0.705866741075 0.280473757814} H8 15 1
1 {} {0.552716998992 0.687033784765 0.501431629781} H10 16 1
8 {} {0.271604800817 0.63309832256 0.622323893585} O 17 1
1 {} {0.358480055799 0.676132329093 0.615418197742} 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