iterations/neb0_image01_iter4.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 {} {0.664592411949 0.665273859385 0.000590420541867} Pt1 1.0 1 1
78 {} {0.414595725458 0.915266516777 0.000588318255988} Pt2 1.0 2 1
78 {} {0.414598894226 0.665270694253 0.000591300292701} Pt3 1.0 3 1
78 {} {0.1645957045 0.91527597728 0.00058280298689} Pt4 1.0 4 1
78 {} {0.914593972185 0.415262253462 0.000589657227016} Pt5 1.0 5 1
78 {} {0.91459168508 0.165265625743 0.000582806289276} Pt6 1.0 6 1
78 {} {0.664597261704 0.41526801344 0.000584388993239} Pt7 1.0 7 1
78 {} {0.164590641774 0.165266417735 0.000589114590052} Pt8 1.0 8 1
78 {} {0.91458860648 0.915282451693 0.000587224008858} Pt9 1.0 9 1
78 {} {0.914588914472 0.665279055739 0.000590224292915} Pt10 1.0 10 1
78 {} {0.664595229029 0.91526989066 0.000585561523726} Pt11 1.0 11 1
78 {} {0.164592562137 0.665275043251 0.000591258467942} Pt12 1.0 12 1
78 {} {0.664608696782 0.165260862156 0.000585252090852} Pt13 1.0 13 1
78 {} {0.414604274569 0.41526728264 0.00059090352646} Pt14 1.0 14 1
78 {} {0.414603584011 0.165263830323 0.00059076299704} Pt15 1.0 15 1
78 {} {0.164596487151 0.415268554662 0.000586668966301} Pt16 1.0 16 1
78 {} {0.747932525004 0.748581790011 0.0785792536811} Pt17 1.0 17 1
78 {} {0.747932824668 0.498602539116 0.0785756469657} Pt18 1.0 18 1
78 {} {0.497934226665 0.748589826863 0.0785867201082} Pt19 1.0 19 1
78 {} {-0.00203121853313 0.498582479093 0.0785997646096} Pt20 1.0 20 1
78 {} {0.497922897889 -0.00140974211799 0.0785771591288} Pt21 1.0 21 1
78 {} {0.247907817464 0.248631647566 0.078595321497} Pt22 1.0 22 1
78 {} {0.247940270299 -0.00140292380264 0.0785746685886} Pt23 1.0 23 1
78 {} {-0.00203956612857 0.248627915698 0.0785953128652} Pt24 1.0 24 1
78 {} {0.497917578595 0.498609737701 0.0785778400894} Pt25 1.0 25 1
78 {} {0.247932800709 0.748594620302 0.078578275387} Pt26 1.0 26 1
78 {} {0.247908974357 0.498584363806 0.0785981699223} Pt27 1.0 27 1
78 {} {-0.00204736036506 0.748550740344 0.0785841544755} Pt28 1.0 28 1
78 {} {0.747946842979 0.248582492259 0.0785755084531} Pt29 1.0 29 1
78 {} {0.747931292492 -0.00139841943762 0.0785781906815} Pt30 1.0 30 1
78 {} {0.497885031121 0.248615236829 0.0785856936528} Pt31 1.0 31 1
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78 {} {0.665138222309 0.664029433825 0.235665271558} Pt64 1.0 64 1
1 {} {0.507752708461 0.351159845029 0.326857997687} H1 1.0 65 1
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1 {} {0.251209998577 0.456947961781 0.323637963367} H3 1.0 67 1
1 {} {0.0989171676233 0.555505312922 0.321733495931} H4 1.0 68 1
8 {} {0.408194972078 0.465752461665 0.339599092704} O1 1.0 69 1
8 {} {0.165964649047 0.463763144605 0.314084198589} O2 1.0 70 1
8 {} {0.556292610569 0.440311804403 0.3931093202} O3 1.0 71 1
8 {} {0.294859285049 0.571188575737 0.412680865496} O4 1.0 72 1
16 {} {0.424671332903 0.459650991126 0.399611500826} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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