iterations/neb0_image01_iter125.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 {} {0.467140195727 0.244914335362 0.474147303191} O1 1 1
14 {} {0.328103631118 0.249912526986 0.561159776315} Si1 2 1
14 {} {0.598682657783 0.332713766234 0.42956982159} Si2 3 1
8 {} {0.553753764403 0.475727176667 0.363456529524} O2 4 1
8 {} {0.330156453009 0.379344450896 0.661786459589} O3 5 1
14 {} {0.261898075761 0.514452035502 0.726089277508} Si3 6 1
14 {} {0.532304484172 0.63873604396 0.370645444834} Si4 7 1
1 {} {0.320941776928 0.125968434843 0.642938327944} H1 8 1
1 {} {0.212912363628 0.259686854977 0.467273217925} H2 9 1
1 {} {0.670190496827 0.254033249289 0.326061171124} H3 10 1
1 {} {0.683384110849 0.358655405037 0.549479317875} H4 11 1
1 {} {0.117060752974 0.491409458747 0.748216272759} H5 12 1
1 {} {0.336294878493 0.542835142346 0.851805101105} H6 13 1
1 {} {0.391136851089 0.673002297439 0.337915496128} H7 14 1
1 {} {0.623945914419 0.704810979414 0.273732106201} H8 15 1
1 {} {0.563430123282 0.688848222835 0.508610372108} H10 16 1
8 {} {0.267889411255 0.643896959548 0.623307492108} O 17 1
1 {} {0.350860161083 0.693570621188 0.614864492623} 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