./iterations/neb0_image01_iter45.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
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78 {} {0.414141587728 0.914875847811 -0.000215840490976} Pt2 1.0 2 1
78 {} {0.414146325672 0.66519731207 -4.56901177712e-05} Pt3 1.0 3 1
78 {} {0.164048594429 0.915106195982 -0.000311726042392} Pt4 1.0 4 1
78 {} {0.914187139729 0.41490496184 0.000123005423823} Pt5 1.0 5 1
78 {} {0.914009383421 0.165131999215 -0.000120424521933} Pt6 1.0 6 1
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78 {} {0.164041842541 0.165237113442 0.000148512938328} Pt8 1.0 8 1
78 {} {0.913899953668 0.915224819833 -0.000248399994049} Pt9 1.0 9 1
78 {} {0.913895576709 0.665030108264 -2.20997995047e-05} Pt10 1.0 10 1
78 {} {0.664077054355 0.914989196251 -0.00023005262417} Pt11 1.0 11 1
78 {} {0.16404144281 0.665153857346 -5.30838745682e-05} Pt12 1.0 12 1
78 {} {0.664310468464 0.164880964882 -0.000149331126283} Pt13 1.0 13 1
78 {} {0.414153587061 0.414922668297 -9.92468348009e-05} Pt14 1.0 14 1
78 {} {0.414030689405 0.164875801234 7.22528709561e-05} Pt15 1.0 15 1
78 {} {0.163980839848 0.414906163494 5.425590105e-05} Pt16 1.0 16 1
78 {} {0.747585941973 0.747918644235 0.0789004461862} Pt17 1.0 17 1
78 {} {0.747697184333 0.498153378034 0.0789135613424} Pt18 1.0 18 1
78 {} {0.497695123927 0.748096118079 0.079100340006} Pt19 1.0 19 1
78 {} {-0.00189170603165 0.49779254461 0.0794175231842} Pt20 1.0 20 1
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78 {} {0.247796666785 -0.00169678361516 0.0788044650254} Pt23 1.0 23 1
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78 {} {0.247674171638 0.748250677575 0.0787923163099} Pt26 1.0 26 1
78 {} {0.247526102972 0.497949406203 0.078983797272} Pt27 1.0 27 1
78 {} {-0.00238717545762 0.747808478984 0.0787497006439} Pt28 1.0 28 1
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1 {} {0.509848284063 0.366567514346 0.320778463801} H1 1.0 65 1
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1 {} {0.252126012659 0.456940451543 0.320954605878} H3 1.0 67 1
1 {} {0.0932329423309 0.564977796007 0.319543526827} H4 1.0 68 1
8 {} {0.414301441281 0.445934474251 0.322202471085} O1 1.0 69 1
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8 {} {0.5635285923 0.446999600304 0.401738999528} O3 1.0 71 1
8 {} {0.305475018484 0.57440096933 0.41183098414} O4 1.0 72 1
16 {} {0.436561162641 0.446070497162 0.412255482063} 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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	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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