iterations/neb0_image04_iter10.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 {} {0.659854119162 0.662108530845 0.0017957073295} Pt1 1.0 1 1
78 {} {0.409856010053 0.912127736599 0.00177805947173} Pt2 1.0 2 1
78 {} {0.409905480406 0.662088414972 0.00182502681085} Pt3 1.0 3 1
78 {} {0.159879706515 0.912145854337 0.00181187845735} Pt4 1.0 4 1
78 {} {0.909852906918 0.412069717174 0.00180850199833} Pt5 1.0 5 1
78 {} {0.9098590273 0.162111773992 0.00178273028078} Pt6 1.0 6 1
78 {} {0.659918446082 0.412086491395 0.00178641043816} Pt7 1.0 7 1
78 {} {0.159848213307 0.162072076357 0.00177148207786} Pt8 1.0 8 1
78 {} {0.90984751786 0.912139720258 0.00182628019892} Pt9 1.0 9 1
78 {} {0.909834313963 0.662106979856 0.00181202777389} Pt10 1.0 10 1
78 {} {0.659833114759 0.912102503732 0.00181436330355} Pt11 1.0 11 1
78 {} {0.15987590987 0.662092003867 0.00179710365561} Pt12 1.0 12 1
78 {} {0.659903787965 0.162084860121 0.00178899252929} Pt13 1.0 13 1
78 {} {0.409909296035 0.412074589284 0.00183127758685} Pt14 1.0 14 1
78 {} {0.40988084464 0.16208242467 0.00181723916667} Pt15 1.0 15 1
78 {} {0.1598698324 0.412066915062 0.00181597269031} Pt16 1.0 16 1
78 {} {0.743217369381 0.745374201259 0.0802279253404} Pt17 1.0 17 1
78 {} {0.743219717794 0.495378649816 0.0802367498236} Pt18 1.0 18 1
78 {} {0.493157915918 0.745483984402 0.0802393551085} Pt19 1.0 19 1
78 {} {-0.00662542069089 0.495420190387 0.0802702122938} Pt20 1.0 20 1
78 {} {0.493189524091 -0.00464698269829 0.0802442597758} Pt21 1.0 21 1
78 {} {0.243236739679 0.245451062421 0.0802579807978} Pt22 1.0 22 1
78 {} {0.243285437485 -0.00463093037263 0.0801963153219} Pt23 1.0 23 1
78 {} {-0.00665245972399 0.245432601018 0.0802435413463} Pt24 1.0 24 1
78 {} {0.493002175774 0.495518449999 0.0802914136153} Pt25 1.0 25 1
78 {} {0.243178546704 0.745238091941 0.0802975094135} Pt26 1.0 26 1
78 {} {0.243122912702 0.495460790287 0.0803697165791} Pt27 1.0 27 1
78 {} {-0.00657324109024 0.745135377154 0.0803068842247} Pt28 1.0 28 1
78 {} {0.743213032676 0.245399939235 0.0802203738552} Pt29 1.0 29 1
78 {} {0.743231940424 -0.00467341525372 0.080240007095} Pt30 1.0 30 1
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78 {} {-0.00660931732879 -0.00492466716114 0.0803023264859} Pt32 1.0 32 1
78 {} {0.32687702902 0.328325696108 0.158176937391} Pt33 1.0 33 1
78 {} {0.0770894006874 0.577957455457 0.158135085664} Pt34 1.0 34 1
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78 {} {0.826842957727 0.577702595379 0.1576455782} Pt36 1.0 36 1
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78 {} {0.3267567831 0.0779897666395 0.157689459415} Pt39 1.0 39 1
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78 {} {0.160611545188 0.15967709404 0.236870377256} Pt57 1.0 57 1
78 {} {0.909903923666 0.410258151397 0.236920747126} Pt58 1.0 58 1
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78 {} {0.660409684547 0.660454858289 0.237086763275} Pt64 1.0 64 1
1 {} {0.593079813594 0.341564723442 0.319790165575} H1 1.0 65 1
1 {} {0.450057277362 0.571384750644 0.307446529686} H2 1.0 66 1
1 {} {0.251876173604 0.509900244865 0.325151832818} H3 1.0 67 1
1 {} {0.130513378633 0.657142227803 0.324333964297} H4 1.0 68 1
8 {} {0.442323984316 0.5616204439 0.34417687451} O1 1.0 69 1
8 {} {0.1489925966 0.56797863346 0.312972372536} O2 1.0 70 1
8 {} {0.624128067787 0.355239578592 0.364691385637} O3 1.0 71 1
8 {} {0.323894992363 0.476615664821 0.372615590977} O4 1.0 72 1
16 {} {0.463873905017 0.461875075226 0.382774995408} 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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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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