./iterations/neb0_image05_iter9.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 {} {0.407811748004 0.910736216771 0.00244589323625} Pt2 1.0 2 1
78 {} {0.407855003564 0.660706063423 0.00248734400635} Pt3 1.0 3 1
78 {} {0.157824496094 0.910750686181 0.00248576224746} Pt4 1.0 4 1
78 {} {0.907791647972 0.410673029035 0.00244484539026} Pt5 1.0 5 1
78 {} {0.907801699389 0.160755494456 0.00243213663937} Pt6 1.0 6 1
78 {} {0.657888896474 0.410683434162 0.0024495920354} Pt7 1.0 7 1
78 {} {0.157793768838 0.160704372329 0.00242834103159} Pt8 1.0 8 1
78 {} {0.907791445237 0.910746743301 0.00248317671289} Pt9 1.0 9 1
78 {} {0.907778198361 0.660699560498 0.00247879065159} Pt10 1.0 10 1
78 {} {0.657791786192 0.910700757717 0.00247715361407} Pt11 1.0 11 1
78 {} {0.1578247191 0.660717750327 0.00245659966436} Pt12 1.0 12 1
78 {} {0.6578493257 0.160705275341 0.00244736109327} Pt13 1.0 13 1
78 {} {0.407870402831 0.410678371344 0.00248984945034} Pt14 1.0 14 1
78 {} {0.407808498735 0.160687934813 0.00248147470929} Pt15 1.0 15 1
78 {} {0.157809526166 0.410652673641 0.00247990969384} Pt16 1.0 16 1
78 {} {0.741151795747 0.744019507251 0.0808346947804} Pt17 1.0 17 1
78 {} {0.741181859502 0.493965227976 0.0808331506213} Pt18 1.0 18 1
78 {} {0.491076728134 0.744131343141 0.0808138167319} Pt19 1.0 19 1
78 {} {-0.00869424139814 0.494057566004 0.0808419773648} Pt20 1.0 20 1
78 {} {0.491150559508 -0.00601669703891 0.0808513250426} Pt21 1.0 21 1
78 {} {0.241255791964 0.244052405851 0.0808556437204} Pt22 1.0 22 1
78 {} {0.241210720834 -0.00600200889228 0.0807921321158} Pt23 1.0 23 1
78 {} {-0.00877646051344 0.243975541468 0.080798257545} Pt24 1.0 24 1
78 {} {0.490903643058 0.494099447998 0.0809144513573} Pt25 1.0 25 1
78 {} {0.24111458198 0.74379318052 0.080947837114} Pt26 1.0 26 1
78 {} {0.241095106405 0.494080843235 0.0809642481716} Pt27 1.0 27 1
78 {} {-0.00862859016883 0.743810346215 0.0809206799682} Pt28 1.0 28 1
78 {} {0.741111993427 0.244028138661 0.0808452231388} Pt29 1.0 29 1
78 {} {0.741146805744 -0.00607123590553 0.080834322998} Pt30 1.0 30 1
78 {} {0.491026707041 0.244049218276 0.0808642716352} Pt31 1.0 31 1
78 {} {-0.00869255600589 -0.00626392813018 0.0808908322872} Pt32 1.0 32 1
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78 {} {0.574857789546 0.076802273084 0.158358125154} Pt37 1.0 37 1
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78 {} {0.906411721165 0.910854234 0.237303539581} Pt54 1.0 54 1
78 {} {0.905762729915 0.65955394843 0.2370874281} Pt55 1.0 55 1
78 {} {0.657724250254 0.909201412324 0.237620594023} Pt56 1.0 56 1
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78 {} {0.908062611668 0.408646500754 0.237569473974} Pt58 1.0 58 1
78 {} {0.908544742137 0.158991276078 0.237742807949} Pt59 1.0 59 1
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78 {} {0.658385870613 0.658887947812 0.237734984844} Pt64 1.0 64 1
1 {} {0.624982940318 0.337430892106 0.316639903239} H1 1.0 65 1
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1 {} {0.148267498058 0.695021155898 0.324806722442} H4 1.0 68 1
8 {} {0.46060503801 0.582995896736 0.347195048781} O1 1.0 69 1
8 {} {0.146679614948 0.614257270571 0.314433188371} O2 1.0 70 1
8 {} {0.632178433563 0.346234234203 0.352813444762} O3 1.0 71 1
8 {} {0.366607023402 0.443420642502 0.349843240989} O4 1.0 72 1
16 {} {0.476821433046 0.452696910989 0.371437528213} 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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