./iterations/neb0_image02_iter52.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.661170103617 0.663295901806 0.000691540730188} Pt1 1.0 1 1
78 {} {0.411315745439 0.913270705069 0.000420273262465} Pt2 1.0 2 1
78 {} {0.411445741309 0.663407556633 0.000715703010658} Pt3 1.0 3 1
78 {} {0.161207537561 0.913368508121 0.000659318852251} Pt4 1.0 4 1
78 {} {0.911361244583 0.413135075346 0.000779602423636} Pt5 1.0 5 1
78 {} {0.911637070767 0.163045289145 0.00100020677} Pt6 1.0 6 1
78 {} {0.661485471254 0.413197743588 0.000751125229304} Pt7 1.0 7 1
78 {} {0.161556082165 0.163416101444 0.000846746594453} Pt8 1.0 8 1
78 {} {0.911194096473 0.913271106639 0.000759776773687} Pt9 1.0 9 1
78 {} {0.910982444606 0.66326555192 0.000577712918684} Pt10 1.0 10 1
78 {} {0.661292783489 0.913096358213 0.000641716816403} Pt11 1.0 11 1
78 {} {0.161176804211 0.663386512753 0.000538163785023} Pt12 1.0 12 1
78 {} {0.661527928787 0.162850677294 0.000857955865771} Pt13 1.0 13 1
78 {} {0.4115596506 0.412987839714 0.000585447749917} Pt14 1.0 14 1
78 {} {0.411259866637 0.163057797924 0.000945368149821} Pt15 1.0 15 1
78 {} {0.161381030678 0.412938003276 0.000829415555728} Pt16 1.0 16 1
78 {} {0.744763562482 0.746171803157 0.0797007138483} Pt17 1.0 17 1
78 {} {0.745005048344 0.496164255206 0.0797174425498} Pt18 1.0 18 1
78 {} {0.495074155229 0.74639574063 0.0796803954759} Pt19 1.0 19 1
78 {} {-0.00500492395424 0.496095460606 0.0796743666716} Pt20 1.0 20 1
78 {} {0.495062441951 -0.00388397148776 0.0797796087401} Pt21 1.0 21 1
78 {} {0.245661628174 0.246703206236 0.0804196440597} Pt22 1.0 22 1
78 {} {0.245162630278 -0.00336716699422 0.0795434439017} Pt23 1.0 23 1
78 {} {-0.0042361018183 0.246377070321 0.0799816700615} Pt24 1.0 24 1
78 {} {0.495404237368 0.495821585173 0.0794724471651} Pt25 1.0 25 1
78 {} {0.24489118911 0.746327383653 0.0792897058014} Pt26 1.0 26 1
78 {} {0.24528387979 0.495954866789 0.0793880688423} Pt27 1.0 27 1
78 {} {-0.00527964688944 0.746100074134 0.0794121529097} Pt28 1.0 28 1
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78 {} {0.744595743003 -0.00365524938922 0.0798963248806} Pt30 1.0 30 1
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1 {} {0.540850747922 0.396357588152 0.318591491164} H1 1.0 65 1
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1 {} {0.106711809423 0.623050588168 0.322249381805} H4 1.0 68 1
8 {} {0.443185379379 0.467061664015 0.31199599894} O1 1.0 69 1
8 {} {0.154861062013 0.52129680094 0.322589973664} O2 1.0 70 1
8 {} {0.589650349358 0.404325049397 0.386695078165} O3 1.0 71 1
8 {} {0.327719061194 0.53452304937 0.403682737313} O4 1.0 72 1
16 {} {0.464987027942 0.409794527233 0.404305695397} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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