iterations/neb0_image03_iter138.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 {} {0.46354457091 0.248529783417 0.489610794596} O1 1 1
14 {} {0.327071443054 0.234704172281 0.579401550474} Si1 2 1
14 {} {0.584366716627 0.344524959506 0.43195332327} Si2 3 1
8 {} {0.525124577714 0.488610817384 0.381602883453} O2 4 1
8 {} {0.315155194175 0.353941809213 0.691947390761} O3 5 1
14 {} {0.266975007436 0.508315686495 0.720441156813} Si3 6 1
14 {} {0.547314073843 0.651309816852 0.374343136742} Si4 7 1
1 {} {0.333521667113 0.104830562899 0.65207220891} H1 8 1
1 {} {0.208543748517 0.239735148992 0.488857605181} H2 9 1
1 {} {0.645946815626 0.271445292282 0.317573528798} H3 10 1
1 {} {0.682084234092 0.369582557926 0.541477494386} H4 11 1
1 {} {0.118052805534 0.517109928699 0.724254017369} H5 12 1
1 {} {0.326549350657 0.547572202776 0.850649860562} H6 13 1
1 {} {0.417426350868 0.713571551492 0.341026512214} H7 14 1
1 {} {0.645113535354 0.678947004321 0.265524955609} H8 15 1
1 {} {0.601793023502 0.706754438381 0.500115788963} H10 16 1
8 {} {0.325568494727 0.605244617212 0.597904390576} O 17 1
1 {} {0.275934557797 0.687787670319 0.5823012699} 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