iterations/neb0_image04_iter94.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 {} {0.467294354181 0.233238647896 0.488536763693} O1 1 1
14 {} {0.329428933438 0.228927530363 0.577513660579} Si1 2 1
14 {} {0.583483289205 0.339528153786 0.439985306195} Si2 3 1
8 {} {0.516890729966 0.484802479012 0.403145536009} O2 4 1
8 {} {0.322868079387 0.357457341713 0.680633763041} O3 5 1
14 {} {0.27919525867 0.514147954394 0.70069847843} Si3 6 1
14 {} {0.526893158943 0.650345468775 0.40152404036} Si4 7 1
1 {} {0.329181725285 0.104565790397 0.659209042233} H1 8 1
1 {} {0.213077631826 0.23372624512 0.485263962718} H2 9 1
1 {} {0.646998341494 0.283180943238 0.317911050641} H3 10 1
1 {} {0.682505063003 0.350502825049 0.551277748391} H4 11 1
1 {} {0.131039500616 0.531703287211 0.694270152737} H5 12 1
1 {} {0.340791122708 0.560651466442 0.827490181912} H6 13 1
1 {} {0.40199914382 0.732991479841 0.39297900937} H7 14 1
1 {} {0.593033417799 0.681810398063 0.271587964699} H8 15 1
1 {} {0.604969825387 0.699134438225 0.518594239547} H10 16 1
8 {} {0.342933739613 0.604020391312 0.578154200696} O 17 1
1 {} {0.297502790507 0.681783106506 0.542282880404} 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