iterations/neb0_image01_iter202.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 {} {0.464091056756 0.255998639691 0.477570978894} O1 1 1
14 {} {0.327343011594 0.251173256317 0.568122329867} Si1 2 1
14 {} {0.597042375766 0.336760357723 0.426665550839} Si2 3 1
8 {} {0.556300508051 0.476867685648 0.351605630523} O2 4 1
8 {} {0.323846589938 0.374848687523 0.675302633629} O3 5 1
14 {} {0.255181273025 0.512921703843 0.733167503451} Si3 6 1
14 {} {0.53885087844 0.640210248842 0.361321091113} Si4 7 1
1 {} {0.328197704581 0.123659114705 0.644139273658} H1 8 1
1 {} {0.210497910039 0.259308758538 0.476284406891} H2 9 1
1 {} {0.665924176377 0.250478553003 0.327870974101} H3 10 1
1 {} {0.6838275418 0.367879135462 0.543563222716} H4 11 1
1 {} {0.109140856426 0.494062705563 0.750768064856} H5 12 1
1 {} {0.324639465392 0.542036643071 0.861283720067} H6 13 1
1 {} {0.402477129101 0.67842654693 0.315200312039} H7 14 1
1 {} {0.641453633551 0.707297174334 0.276893993287} H8 15 1
1 {} {0.555390978457 0.685060598661 0.503682658041} H10 16 1
8 {} {0.268902675678 0.63892545282 0.626895515644} O 17 1
1 {} {0.356978152095 0.67660255807 0.610720029045} 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