iterations/neb0_image05_iter113.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.471381712639 0.227571022968 0.489777538482} O1 1 1
14 {} {0.330609588321 0.223843640584 0.573090988368} Si1 2 1
14 {} {0.592543021576 0.332518304593 0.448982929333} Si2 3 1
8 {} {0.53259003445 0.482825146088 0.427086277937} O2 4 1
8 {} {0.323747322693 0.357335511658 0.671588546033} O3 5 1
14 {} {0.286265487203 0.515320931348 0.67757758162} Si3 6 1
14 {} {0.507179567699 0.650777000008 0.42819969652} Si4 7 1
1 {} {0.328603877058 0.102923504592 0.659532039998} H1 8 1
1 {} {0.213107948366 0.226641300085 0.480989021556} H2 9 1
1 {} {0.648995679297 0.278246374528 0.322845350877} H3 10 1
1 {} {0.694574877009 0.32841934728 0.558772839355} H4 11 1
1 {} {0.139341803871 0.535873845183 0.683272611571} H5 12 1
1 {} {0.359517903134 0.576701072275 0.790919423934} H6 13 1
1 {} {0.412362135967 0.77616860464 0.440884264799} H7 14 1
1 {} {0.524221435568 0.675167334551 0.281222425049} H8 15 1
1 {} {0.60872160288 0.698161978488 0.528858843528} H10 16 1
8 {} {0.333276804288 0.594796349507 0.536358339285} O 17 1
1 {} {0.303045273417 0.689226650152 0.53109928365} 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