iterations/neb0_image01_iter178.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 {} {0.464777030462 0.254437621671 0.47704950573} O1 1 1
14 {} {0.327183809678 0.251154777248 0.566594492675} Si1 2 1
14 {} {0.59793352328 0.336047073974 0.426958578222} Si2 3 1
8 {} {0.556591348933 0.476749996539 0.352697200633} O2 4 1
8 {} {0.325372743971 0.376706450503 0.672254303036} O3 5 1
14 {} {0.255955149754 0.513427868459 0.732895306518} Si3 6 1
14 {} {0.53793057919 0.639854367657 0.362589922683} Si4 7 1
1 {} {0.326736872286 0.124170557563 0.644276452736} H1 8 1
1 {} {0.210270293881 0.259648115517 0.474171265615} H2 9 1
1 {} {0.666940325981 0.250371815654 0.32714507551} H3 10 1
1 {} {0.684222467572 0.367118671852 0.544781509501} H4 11 1
1 {} {0.109511939813 0.493987680344 0.751018471125} H5 12 1
1 {} {0.326888453186 0.540692386354 0.861178957982} H6 13 1
1 {} {0.399917237578 0.676853991954 0.319212972629} H7 14 1
1 {} {0.638792655095 0.707305220951 0.276269973712} H8 15 1
1 {} {0.55726739583 0.685365767472 0.504418966272} H10 16 1
8 {} {0.267992157844 0.640814633344 0.628657347493} O 17 1
1 {} {0.355801945629 0.677810847711 0.60888760015} 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