iterations/neb0_image03_iter188.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 {} {0.459402597266 0.262890764408 0.493457648352} O1 1 1
14 {} {0.324741441851 0.236574875608 0.582104974776} Si1 2 1
14 {} {0.58317454654 0.349842470056 0.431514947912} Si2 3 1
8 {} {0.530049339444 0.49357506777 0.371877580687} O2 4 1
8 {} {0.307109415558 0.35020693904 0.699865796232} O3 5 1
14 {} {0.261213443913 0.503488473026 0.732968784991} Si3 6 1
14 {} {0.559390507297 0.655810218196 0.363346370998} Si4 7 1
1 {} {0.338838075419 0.104785318369 0.648590198217} H1 8 1
1 {} {0.206040014519 0.239506482743 0.49224347071} H2 9 1
1 {} {0.639847201505 0.270407576997 0.31916853386} H3 10 1
1 {} {0.683555261348 0.375397891147 0.53932415663} H4 11 1
1 {} {0.11276921557 0.514608630582 0.73017312234} H5 12 1
1 {} {0.318160202667 0.536374030936 0.865219023154} H6 13 1
1 {} {0.43311953059 0.725845139052 0.325607518556} H7 14 1
1 {} {0.661873772199 0.681404092401 0.256859067824} H8 15 1
1 {} {0.6088032118 0.707876559571 0.494400514842} H10 16 1
8 {} {0.323439779692 0.611032012764 0.621292830498} O 17 1
1 {} {0.258558650232 0.652891512919 0.563043249991} 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