iterations/neb0_image04_iter252.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 {} {0.465966635259 0.262002178686 0.491811716154} O1 1 1
14 {} {0.325091314227 0.229599183243 0.568629465253} Si1 2 1
14 {} {0.597801633242 0.348558324118 0.447431356681} Si2 3 1
8 {} {0.555558297454 0.505422618586 0.427580218431} O2 4 1
8 {} {0.284352557582 0.347159899084 0.674841243176} O3 5 1
14 {} {0.242004818453 0.503384615765 0.700256539188} Si3 6 1
14 {} {0.581004867379 0.666384668081 0.400525771454} Si4 7 1
1 {} {0.343673872534 0.105235016033 0.646961169207} H1 8 1
1 {} {0.217749688394 0.214318508519 0.466203144867} H2 9 1
1 {} {0.648011200894 0.29103392248 0.317901953616} H3 10 1
1 {} {0.701451630265 0.340087507806 0.556374916626} H4 11 1
1 {} {0.106733972829 0.50914212424 0.762276643512} H5 12 1
1 {} {0.343236530838 0.561977920067 0.792074944694} H6 13 1
1 {} {0.456542122826 0.738481030936 0.437198782722} H7 14 1
1 {} {0.61454077531 0.689331963453 0.256759390495} H8 15 1
1 {} {0.694697643453 0.716420756583 0.483679005101} H10 16 1
8 {} {0.239271798389 0.57954213745 0.552702561971} O 17 1
1 {} {0.192396595192 0.664435442822 0.54784943045} 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