iterations/neb0_image04_iter101.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 {} {0.467294265469 0.233755083055 0.489373091223} O1 1 1
14 {} {0.329301943182 0.228617469956 0.57732601976} Si1 2 1
14 {} {0.583426379778 0.340531807119 0.440621181341} Si2 3 1
8 {} {0.517953202876 0.485700045599 0.403107786513} O2 4 1
8 {} {0.322214812761 0.356833548209 0.681341522353} O3 5 1
14 {} {0.278485652011 0.513227637226 0.701656078544} Si3 6 1
14 {} {0.527588786489 0.65042225788 0.400870003815} Si4 7 1
1 {} {0.329652577484 0.103173115734 0.657781249353} H1 8 1
1 {} {0.211615818618 0.233071577744 0.485168202727} H2 9 1
1 {} {0.645285487396 0.28387576143 0.318821853589} H3 10 1
1 {} {0.683065460213 0.351285800986 0.551098137597} H4 11 1
1 {} {0.130750607232 0.531966051684 0.69333192269} H5 12 1
1 {} {0.341575767613 0.560353677948 0.827093962482} H6 13 1
1 {} {0.40459478262 0.733588105584 0.393854294808} H7 14 1
1 {} {0.593802587831 0.682162616263 0.270542637708} H8 15 1
1 {} {0.60572735035 0.700739235224 0.518645657833} H10 16 1
8 {} {0.343068199669 0.603589852897 0.577905153947} O 17 1
1 {} {0.294682419227 0.6796243011 0.542519231912} 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