iterations/neb0_image04_iter162.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.465066141292 0.248117940952 0.487200040745} O1 1 1
14 {} {0.325785170198 0.230290013918 0.571977288987} Si1 2 1
14 {} {0.58898550987 0.345384606433 0.442759286606} Si2 3 1
8 {} {0.537121010171 0.497366755259 0.412208258415} O2 4 1
8 {} {0.300926353232 0.353607916617 0.677546021215} O3 5 1
14 {} {0.257753641522 0.509550047703 0.706363332585} Si3 6 1
14 {} {0.555572612206 0.660074893428 0.398611143173} Si4 7 1
1 {} {0.337659041234 0.105693967697 0.651922782452} H1 8 1
1 {} {0.215524533951 0.219948994578 0.472671172145} H2 9 1
1 {} {0.648252883719 0.289936598696 0.318032253733} H3 10 1
1 {} {0.691780151287 0.345338676706 0.551907143959} H4 11 1
1 {} {0.111818921576 0.519287053878 0.734683846482} H5 12 1
1 {} {0.342338402418 0.554280930327 0.820045505851} H6 13 1
1 {} {0.425534277663 0.733560491158 0.416165902601} H7 14 1
1 {} {0.606717993249 0.691163280037 0.262688926209} H8 15 1
1 {} {0.648808008116 0.710859346692 0.503159185168} H10 16 1
8 {} {0.29910237583 0.591589967667 0.570682569946} O 17 1
1 {} {0.251339022457 0.666466376074 0.532433400198} 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