iterations/neb0_image01_iter23.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.664204761655 0.665286891282 -9.46632657057e-05} Pt1 1.0 1 1
78 {} {0.414429665615 0.915031760747 -0.0001562496764} Pt2 1.0 2 1
78 {} {0.414393520659 0.665278079055 -5.50132552477e-05} Pt3 1.0 3 1
78 {} {0.164331920057 0.915238109539 -0.000243398304637} Pt4 1.0 4 1
78 {} {0.914420648206 0.415051268444 4.14974152912e-06} Pt5 1.0 5 1
78 {} {0.914306263588 0.165184675297 -0.000181310690287} Pt6 1.0 6 1
78 {} {0.664425728702 0.415097395016 -0.000207742435999} Pt7 1.0 7 1
78 {} {0.164253576559 0.165280754642 -1.62405964257e-05} Pt8 1.0 8 1
78 {} {0.914256624392 0.915330247363 -0.000141983384412} Pt9 1.0 9 1
78 {} {0.914220937625 0.665277077297 -4.1088402255e-05} Pt10 1.0 10 1
78 {} {0.664344274242 0.915175784437 -0.000183484713608} Pt11 1.0 11 1
78 {} {0.164357419206 0.665264994827 -9.8746872377e-06} Pt12 1.0 12 1
78 {} {0.664531578467 0.165066669118 -0.000166407149039} Pt13 1.0 13 1
78 {} {0.414439374598 0.415138048203 -1.82918675445e-05} Pt14 1.0 14 1
78 {} {0.4144275561 0.165072116893 -2.08625322108e-05} Pt15 1.0 15 1
78 {} {0.16432026641 0.415144220678 -9.76477979171e-05} Pt16 1.0 16 1
78 {} {0.747855402787 0.748131822838 0.0790098263769} Pt17 1.0 17 1
78 {} {0.747952252168 0.498353700329 0.078955698298} Pt18 1.0 18 1
78 {} {0.497824809798 0.748308898948 0.0791906107726} Pt19 1.0 19 1
78 {} {-0.00166110776823 0.498033943538 0.0793697045839} Pt20 1.0 20 1
78 {} {0.49763375761 -0.00165138164405 0.0789932460599} Pt21 1.0 21 1
78 {} {0.247521286961 0.248905153725 0.0794032949459} Pt22 1.0 22 1
78 {} {0.247884667203 -0.00145569641959 0.0788865898795} Pt23 1.0 23 1
78 {} {-0.00149293937997 0.248971605865 0.0793829893704} Pt24 1.0 24 1
78 {} {0.497701463985 0.49843884743 0.078984275006} Pt25 1.0 25 1
78 {} {0.247895484786 0.748321929902 0.0790425168795} Pt26 1.0 26 1
78 {} {0.247624917291 0.498163008555 0.0792096379218} Pt27 1.0 27 1
78 {} {-0.00195313054698 0.7477903965 0.0789850689476} Pt28 1.0 28 1
78 {} {0.747980655225 0.248345858186 0.0790196120658} Pt29 1.0 29 1
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78 {} {0.497050062291 0.248673151609 0.0790584442368} Pt31 1.0 31 1
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78 {} {0.913045562091 0.665646273691 0.235043169758} Pt55 1.0 55 1
78 {} {0.665245490234 0.913851386761 0.235565930605} Pt56 1.0 56 1
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1 {} {0.500634681801 0.369629868085 0.324496606328} H1 1.0 65 1
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1 {} {0.25654103991 0.45532054422 0.322312872835} H3 1.0 67 1
1 {} {0.093719620038 0.562259233272 0.32071008079} H4 1.0 68 1
8 {} {0.404456208131 0.445920434531 0.324352803139} O1 1.0 69 1
8 {} {0.162118930241 0.462625295984 0.316691860937} O2 1.0 70 1
8 {} {0.562130632262 0.451804577145 0.399091890175} O3 1.0 71 1
8 {} {0.305873490472 0.574769314252 0.410771104588} O4 1.0 72 1
16 {} {0.429128227242 0.441712600984 0.41101765437} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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