iterations/neb0_image04_iter243.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 {} {0.464880847873 0.261068756877 0.491303898861} O1 1 1
14 {} {0.324516801621 0.229000572697 0.569156161416} Si1 2 1
14 {} {0.59618741559 0.348530754413 0.447172091248} Si2 3 1
8 {} {0.553840468151 0.505506157529 0.425811621259} O2 4 1
8 {} {0.286047564153 0.346816736186 0.676761210151} O3 5 1
14 {} {0.244087342388 0.503323452184 0.70149494984} Si3 6 1
14 {} {0.578195961987 0.66638605026 0.399747198196} Si4 7 1
1 {} {0.343234309405 0.10413958567 0.646100941711} H1 8 1
1 {} {0.217956025018 0.214501543581 0.467139796572} H2 9 1
1 {} {0.647931386797 0.290846149098 0.3184391988} H3 10 1
1 {} {0.700777386961 0.341497901976 0.555351565696} H4 11 1
1 {} {0.105896983296 0.511515458355 0.757738244414} H5 12 1
1 {} {0.344159185302 0.559766336582 0.796232659713} H6 13 1
1 {} {0.451798841483 0.738074203318 0.433925860179} H7 14 1
1 {} {0.615505414587 0.69035514139 0.257293823877} H8 15 1
1 {} {0.690810075021 0.716379941994 0.485308094316} H10 16 1
8 {} {0.24630893719 0.580528556512 0.555090635478} O 17 1
1 {} {0.197951019761 0.664280530889 0.546990271506} 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