./iterations/neb0_image04_iter34.sci output for 564: 4940072_SO2_t_3990147

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	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.660172147949 0.662531699548 0.0011258668393} Pt1 1.0 1 1
78 {} {0.41032092351 0.912628807063 0.00098426052224} Pt2 1.0 2 1
78 {} {0.410393644207 0.66258658028 0.00128489447307} Pt3 1.0 3 1
78 {} {0.160248997987 0.912562178467 0.00131884665258} Pt4 1.0 4 1
78 {} {0.910244537331 0.412441394937 0.00120560199573} Pt5 1.0 5 1
78 {} {0.910449597593 0.162439973139 0.00120128895464} Pt6 1.0 6 1
78 {} {0.660329429809 0.41259077623 0.00116621382514} Pt7 1.0 7 1
78 {} {0.16017762315 0.162581462501 0.000930394849568} Pt8 1.0 8 1
78 {} {0.910357827213 0.912573519866 0.00144957945647} Pt9 1.0 9 1
78 {} {0.910104142479 0.662630157828 0.00116661043409} Pt10 1.0 10 1
78 {} {0.660122763835 0.912601202703 0.00119007587686} Pt11 1.0 11 1
78 {} {0.160396575476 0.662488682448 0.0012248626839} Pt12 1.0 12 1
78 {} {0.660300296579 0.16249649005 0.00116884866798} Pt13 1.0 13 1
78 {} {0.410422997862 0.412512202357 0.00137425572992} Pt14 1.0 14 1
78 {} {0.410337168128 0.162428590541 0.00122017329746} Pt15 1.0 15 1
78 {} {0.160360610716 0.412410974935 0.00120497748966} Pt16 1.0 16 1
78 {} {0.743666787192 0.745569903523 0.0801099349382} Pt17 1.0 17 1
78 {} {0.743561085829 0.495486924942 0.0802497066418} Pt18 1.0 18 1
78 {} {0.493484796455 0.745822076592 0.0801935207902} Pt19 1.0 19 1
78 {} {-0.00624063586042 0.495587180803 0.0799702097646} Pt20 1.0 20 1
78 {} {0.493726133643 -0.00447705857909 0.0802218445016} Pt21 1.0 21 1
78 {} {0.243841137719 0.245474273975 0.0800769479762} Pt22 1.0 22 1
78 {} {0.243877013255 -0.00438152223436 0.0799852697661} Pt23 1.0 23 1
78 {} {-0.00599146184542 0.245314444013 0.0802102569331} Pt24 1.0 24 1
78 {} {0.493475720909 0.495810803347 0.0803954716478} Pt25 1.0 25 1
78 {} {0.24363005971 0.745376926639 0.0804650154625} Pt26 1.0 26 1
78 {} {0.243785349871 0.495569718531 0.0802636891533} Pt27 1.0 27 1
78 {} {-0.00583371468433 0.745292748549 0.0803714511622} Pt28 1.0 28 1
78 {} {0.743998679284 0.245410572633 0.0801559579651} Pt29 1.0 29 1
78 {} {0.743721303803 -0.00448096985497 0.0802652997408} Pt30 1.0 30 1
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78 {} {0.161017959605 0.159625922815 0.236924975523} Pt57 1.0 57 1
78 {} {0.909941275424 0.410553801402 0.237032609843} Pt58 1.0 58 1
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78 {} {0.660549931122 0.660564986814 0.237027902782} Pt64 1.0 64 1
1 {} {0.603952367182 0.337766612514 0.325831296798} H1 1.0 65 1
1 {} {0.45219967053 0.560670860872 0.308963450329} H2 1.0 66 1
1 {} {0.243585422458 0.504060562472 0.328121167028} H3 1.0 67 1
1 {} {0.115342235326 0.656833211825 0.327539888416} H4 1.0 68 1
8 {} {0.426106523918 0.598090824295 0.340366162117} O1 1.0 69 1
8 {} {0.156032813671 0.567667946843 0.311109421954} O2 1.0 70 1
8 {} {0.593196707788 0.343567534029 0.360191895733} O3 1.0 71 1
8 {} {0.347585961694 0.445953508285 0.380579673556} O4 1.0 72 1
16 {} {0.459103004401 0.481971362043 0.382301616537} S 1.0 73 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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