iterations/neb0_image05_iter20.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
78 {} {0.658046075162 0.660878103287 0.00189163178687} Pt1 1.0 1 1
78 {} {0.408051269905 0.911016975774 0.0018858908119} Pt2 1.0 2 1
78 {} {0.408153143055 0.660931606176 0.00206303094281} Pt3 1.0 3 1
78 {} {0.158068986823 0.911008601256 0.00206263223738} Pt4 1.0 4 1
78 {} {0.907984991301 0.410843537119 0.00189257278671} Pt5 1.0 5 1
78 {} {0.908001306716 0.161068705556 0.00186204407144} Pt6 1.0 6 1
78 {} {0.658225447452 0.410879459686 0.00192006690624} Pt7 1.0 7 1
78 {} {0.157959789568 0.160978192158 0.00180205243911} Pt8 1.0 8 1
78 {} {0.908023823814 0.911013797138 0.0020695516998} Pt9 1.0 9 1
78 {} {0.907939906672 0.660935889331 0.00200446521903} Pt10 1.0 10 1
78 {} {0.657964217997 0.910931694707 0.00199789323518} Pt11 1.0 11 1
78 {} {0.158098872847 0.660935132167 0.00197749814962} Pt12 1.0 12 1
78 {} {0.658132129237 0.160956504849 0.00191113867783} Pt13 1.0 13 1
78 {} {0.408175376811 0.410885199964 0.00208540640149} Pt14 1.0 14 1
78 {} {0.408036924274 0.160884388458 0.00201486910527} Pt15 1.0 15 1
78 {} {0.158068862822 0.410783408392 0.00201366538737} Pt16 1.0 16 1
78 {} {0.741426506147 0.744133896186 0.0809530576863} Pt17 1.0 17 1
78 {} {0.741466168943 0.49400763307 0.0809582019085} Pt18 1.0 18 1
78 {} {0.491162340398 0.744432550495 0.0809273986145} Pt19 1.0 19 1
78 {} {-0.00828750533148 0.494204860588 0.0808999001216} Pt20 1.0 20 1
78 {} {0.491398410192 -0.00591146719835 0.0810196680882} Pt21 1.0 21 1
78 {} {0.24163688472 0.244191170641 0.080984170705} Pt22 1.0 22 1
78 {} {0.24150949408 -0.00582599322097 0.0808156220767} Pt23 1.0 23 1
78 {} {-0.00838918708124 0.243978450432 0.0808669376042} Pt24 1.0 24 1
78 {} {0.490784726535 0.49441548634 0.0812006717318} Pt25 1.0 25 1
78 {} {0.241246080849 0.743668333306 0.081336883575} Pt26 1.0 26 1
78 {} {0.2413027844 0.494281946326 0.0812787694902} Pt27 1.0 27 1
78 {} {-0.00804807968207 0.74372725506 0.0812200130583} Pt28 1.0 28 1
78 {} {0.741353238077 0.244146325149 0.0809722689038} Pt29 1.0 29 1
78 {} {0.741417920164 -0.00608848771048 0.080967459665} Pt30 1.0 30 1
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78 {} {0.325362945538 0.326878384835 0.158754839536} Pt33 1.0 33 1
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78 {} {0.824951861857 0.576258655351 0.158278732538} Pt36 1.0 36 1
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78 {} {0.905867410453 0.659635908317 0.236768361977} Pt55 1.0 55 1
78 {} {0.65794960333 0.909543543421 0.237489885417} Pt56 1.0 56 1
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78 {} {0.90825226192 0.408825600107 0.237528783315} Pt58 1.0 58 1
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78 {} {0.658549896051 0.658976349567 0.237603969508} Pt64 1.0 64 1
1 {} {0.624543976672 0.336925704668 0.317414935511} H1 1.0 65 1
1 {} {0.460155092808 0.583297117475 0.312345348289} H2 1.0 66 1
1 {} {0.241021719745 0.535320267975 0.324319531696} H3 1.0 67 1
1 {} {0.141723465683 0.696928116799 0.325981725079} H4 1.0 68 1
8 {} {0.457400692155 0.597792731917 0.346172591692} O1 1.0 69 1
8 {} {0.148726461193 0.612796437299 0.3129996505} O2 1.0 70 1
8 {} {0.626629282701 0.340114061245 0.353018002402} O3 1.0 71 1
8 {} {0.36948276022 0.427490002075 0.353604515152} O4 1.0 72 1
16 {} {0.47779156159 0.458120064745 0.371894392665} 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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@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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