iterations/neb0_image05_iter21.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.40806796202 0.911042179993 0.00184058134571} Pt2 1.0 2 1
78 {} {0.408173096883 0.660950042188 0.00203756406051} Pt3 1.0 3 1
78 {} {0.158084464847 0.91102489891 0.00203820560675} Pt4 1.0 4 1
78 {} {0.907997061481 0.410858456844 0.00184898051686} Pt5 1.0 5 1
78 {} {0.908013813357 0.161093754432 0.0018190204697} Pt6 1.0 6 1
78 {} {0.658245334599 0.410898101801 0.00188193022549} Pt7 1.0 7 1
78 {} {0.157969289418 0.161004352747 0.00174818555629} Pt8 1.0 8 1
78 {} {0.908045239047 0.91103290337 0.00204722502491} Pt9 1.0 9 1
78 {} {0.907949010359 0.660958950448 0.00197011211512} Pt10 1.0 10 1
78 {} {0.65797254072 0.910953234298 0.00196301785192} Pt11 1.0 11 1
78 {} {0.158120514161 0.660950911941 0.00194823829537} Pt12 1.0 12 1
78 {} {0.658149944078 0.160979411457 0.00187166021979} Pt13 1.0 13 1
78 {} {0.408194702922 0.410906949408 0.00206299400033} Pt14 1.0 14 1
78 {} {0.408053877252 0.160900322277 0.00198099084744} Pt15 1.0 15 1
78 {} {0.158090776912 0.410795745134 0.00198046399894} Pt16 1.0 16 1
78 {} {0.741448598806 0.744134900081 0.080943341083} Pt17 1.0 17 1
78 {} {0.741482640361 0.494005391064 0.0809515961589} Pt18 1.0 18 1
78 {} {0.4911649802 0.744448079962 0.0809200367778} Pt19 1.0 19 1
78 {} {-0.00827225455267 0.494205797556 0.080876689968} Pt20 1.0 20 1
78 {} {0.491417730451 -0.00590824602386 0.0810161154301} Pt21 1.0 21 1
78 {} {0.241659970213 0.244190412154 0.0809712372533} Pt22 1.0 22 1
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78 {} {-0.00836410681517 0.243965363776 0.0808534045445} Pt24 1.0 24 1
78 {} {0.490781388464 0.494440904293 0.0812087185176} Pt25 1.0 25 1
78 {} {0.241251164904 0.743667253955 0.0813596882832} Pt26 1.0 26 1
78 {} {0.241326761549 0.494289265772 0.0812811139462} Pt27 1.0 27 1
78 {} {-0.00801077556523 0.743733020688 0.0812296332492} Pt28 1.0 28 1
78 {} {0.741381226471 0.244143294339 0.0809637066247} Pt29 1.0 29 1
78 {} {0.741440408561 -0.00609339024153 0.0809619740003} Pt30 1.0 30 1
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78 {} {0.657956046226 0.909581225385 0.237484103159} Pt56 1.0 56 1
78 {} {0.158708232238 0.158830829567 0.237469965633} Pt57 1.0 57 1
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78 {} {0.658543709891 0.658976327568 0.237599631923} Pt64 1.0 64 1
1 {} {0.624691051224 0.336615590033 0.317150649524} H1 1.0 65 1
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1 {} {0.240872248419 0.534866273734 0.324343941565} H3 1.0 67 1
1 {} {0.141088427631 0.697268709946 0.32614137585} H4 1.0 68 1
8 {} {0.457088026631 0.598350349451 0.345929286472} O1 1.0 69 1
8 {} {0.148623344891 0.613279084682 0.312849696562} O2 1.0 70 1
8 {} {0.625702863393 0.340128698769 0.353258845457} O3 1.0 71 1
8 {} {0.370503105126 0.426515405933 0.353851751107} O4 1.0 72 1
16 {} {0.477819491559 0.458125015002 0.372151864305} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@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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