iterations/neb0_image03_iter298.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 {} {0.45978286993 0.258395249564 0.479259470574} O1 1 1
14 {} {0.326188647902 0.241043445537 0.572524281969} Si1 2 1
14 {} {0.592421181286 0.342930471808 0.432160778334} Si2 3 1
8 {} {0.548278044307 0.49057218969 0.377095721972} O2 4 1
8 {} {0.307511527218 0.366832616826 0.676060089052} O3 5 1
14 {} {0.251465196565 0.513826449169 0.727176590146} Si3 6 1
14 {} {0.56308010442 0.654426156075 0.377375108768} Si4 7 1
1 {} {0.340610262508 0.116316915874 0.653228040163} H1 8 1
1 {} {0.208547010534 0.233214475677 0.479787610981} H2 9 1
1 {} {0.655943871216 0.2666822618 0.321956837186} H3 10 1
1 {} {0.68479307638 0.356827449801 0.548318228508} H4 11 1
1 {} {0.10412332731 0.499539919569 0.749933585712} H5 12 1
1 {} {0.323199545018 0.551026067644 0.852051467268} H6 13 1
1 {} {0.426268342625 0.71572937132 0.38047365569} H7 14 1
1 {} {0.631195611505 0.69881491883 0.253090584535} H8 15 1
1 {} {0.638437593104 0.697719043717 0.498135338044} H10 16 1
8 {} {0.287063471656 0.635824908365 0.622623502328} O 17 1
1 {} {0.261176343728 0.632796052628 0.529806715296} 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