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Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since 2700983 was d445e4, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Atoms.

All atom-related stuff from Simple_configuration has been moved over to new subfolder Atoms.

Property mode set to 100644

File size: 24.3 KB

Line
1	1016
2	Created by molecuilder on Mon Aug 9 19:15:41 2010
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447	H 12.1872 11.4286 6.72285
448	H 12.1872 11.4286 5.71429
449	H 12.1872 11.4286 9.58
450	H 12.1872 11.4286 8.57143
451	H 12.1872 11.4286 12.4371
452	H 12.1872 11.4286 11.4286
453	H 12.1872 11.4286 15.2943
454	H 12.1872 11.4286 14.2857
455	H 12.1872 11.4286 18.1514
456	H 12.1872 11.4286 17.1429
457	H 12.1872 14.2857 1.00857
458	H 12.1872 14.2857 0
459	H 12.1872 14.2857 3.86571
460	H 12.1872 14.2857 2.85714
461	H 12.1872 14.2857 6.72285
462	H 12.1872 14.2857 5.71429
463	H 12.1872 14.2857 9.58
464	H 12.1872 14.2857 8.57143
465	H 12.1872 14.2857 12.4371
466	H 12.1872 14.2857 11.4286
467	H 12.1872 14.2857 15.2943
468	H 12.1872 14.2857 14.2857
469	H 12.1872 14.2857 18.1514
470	H 12.1872 14.2857 17.1429
471	H 12.1872 17.1429 1.00857
472	H 12.1872 17.1429 0
473	H 12.1872 17.1429 3.86571
474	H 12.1872 17.1429 2.85714
475	H 12.1872 17.1429 6.72285
476	H 12.1872 17.1429 5.71429
477	H 12.1872 17.1429 9.58
478	H 12.1872 17.1429 8.57143
479	H 12.1872 17.1429 12.4371
480	H 12.1872 17.1429 11.4286
481	H 12.1872 17.1429 15.2943
482	H 12.1872 17.1429 14.2857
483	H 12.1872 17.1429 18.1514
484	H 12.1872 17.1429 17.1429
485	H 15.0443 0 1.00857
486	H 15.0443 0 0
487	H 15.0443 0 3.86571
488	H 15.0443 0 2.85714
489	H 15.0443 0 6.72285
490	H 15.0443 0 5.71429
491	H 15.0443 0 9.58
492	H 15.0443 0 8.57143
493	H 15.0443 0 12.4371
494	H 15.0443 0 11.4286
495	H 15.0443 0 15.2943
496	H 15.0443 0 14.2857
497	H 15.0443 0 18.1514
498	H 15.0443 0 17.1429
499	H 15.0443 2.85714 1.00857
500	H 15.0443 2.85714 0
501	H 15.0443 2.85714 3.86571
502	H 15.0443 2.85714 2.85714
503	H 15.0443 2.85714 6.72285
504	H 15.0443 2.85714 5.71429
505	H 15.0443 2.85714 9.58
506	H 15.0443 2.85714 8.57143
507	H 15.0443 2.85714 12.4371
508	H 15.0443 2.85714 11.4286
509	H 15.0443 2.85714 15.2943
510	H 15.0443 2.85714 14.2857
511	H 15.0443 2.85714 18.1514
512	H 15.0443 2.85714 17.1429
513	H 15.0443 5.71429 1.00857
514	H 15.0443 5.71429 0
515	H 15.0443 5.71429 3.86571
516	H 15.0443 5.71429 2.85714
517	H 15.0443 5.71429 6.72285
518	H 15.0443 5.71429 5.71429
519	H 15.0443 5.71429 9.58
520	H 15.0443 5.71429 8.57143
521	H 15.0443 5.71429 12.4371
522	H 15.0443 5.71429 11.4286
523	H 15.0443 5.71429 15.2943
524	H 15.0443 5.71429 14.2857
525	H 15.0443 5.71429 18.1514
526	H 15.0443 5.71429 17.1429
527	H 15.0443 8.57143 1.00857
528	H 15.0443 8.57143 0
529	H 15.0443 8.57143 3.86571
530	H 15.0443 8.57143 2.85714
531	H 15.0443 8.57143 6.72285
532	H 15.0443 8.57143 5.71429
533	H 15.0443 8.57143 9.58
534	H 15.0443 8.57143 8.57143
535	H 15.0443 8.57143 12.4371
536	H 15.0443 8.57143 11.4286
537	H 15.0443 8.57143 15.2943
538	H 15.0443 8.57143 14.2857
539	H 15.0443 8.57143 18.1514
540	H 15.0443 8.57143 17.1429
541	H 15.0443 11.4286 1.00857
542	H 15.0443 11.4286 0
543	H 15.0443 11.4286 3.86571
544	H 15.0443 11.4286 2.85714
545	H 15.0443 11.4286 6.72285
546	H 15.0443 11.4286 5.71429
547	H 15.0443 11.4286 9.58
548	H 15.0443 11.4286 8.57143
549	H 15.0443 11.4286 12.4371
550	H 15.0443 11.4286 11.4286
551	H 15.0443 11.4286 15.2943
552	H 15.0443 11.4286 14.2857
553	H 15.0443 11.4286 18.1514
554	H 15.0443 11.4286 17.1429
555	H 15.0443 14.2857 1.00857
556	H 15.0443 14.2857 0
557	H 15.0443 14.2857 3.86571
558	H 15.0443 14.2857 2.85714
559	H 15.0443 14.2857 6.72285
560	H 15.0443 14.2857 5.71429
561	H 15.0443 14.2857 9.58
562	H 15.0443 14.2857 8.57143
563	H 15.0443 14.2857 12.4371
564	H 15.0443 14.2857 11.4286
565	H 15.0443 14.2857 15.2943
566	H 15.0443 14.2857 14.2857
567	H 15.0443 14.2857 18.1514
568	H 15.0443 14.2857 17.1429
569	H 15.0443 17.1429 1.00857
570	H 15.0443 17.1429 0
571	H 15.0443 17.1429 3.86571
572	H 15.0443 17.1429 2.85714
573	H 15.0443 17.1429 6.72285
574	H 15.0443 17.1429 5.71429
575	H 15.0443 17.1429 9.58
576	H 15.0443 17.1429 8.57143
577	H 15.0443 17.1429 12.4371
578	H 15.0443 17.1429 11.4286
579	H 15.0443 17.1429 15.2943
580	H 15.0443 17.1429 14.2857
581	H 15.0443 17.1429 18.1514
582	H 15.0443 17.1429 17.1429
583	H 17.9015 0 1.00857
584	H 17.9015 0 0
585	H 17.9015 0 3.86571
586	H 17.9015 0 2.85714
587	H 17.9015 0 6.72285
588	H 17.9015 0 5.71429
589	H 17.9015 0 9.58
590	H 17.9015 0 8.57143
591	H 17.9015 0 12.4371
592	H 17.9015 0 11.4286
593	H 17.9015 0 15.2943
594	H 17.9015 0 14.2857
595	H 17.9015 0 18.1514
596	H 17.9015 0 17.1429
597	H 17.9015 2.85714 1.00857
598	H 17.9015 2.85714 0
599	H 17.9015 2.85714 3.86571
600	H 17.9015 2.85714 2.85714
601	H 17.9015 2.85714 6.72285
602	H 17.9015 2.85714 5.71429
603	H 17.9015 2.85714 9.58
604	H 17.9015 2.85714 8.57143
605	H 17.9015 2.85714 12.4371
606	H 17.9015 2.85714 11.4286
607	H 17.9015 2.85714 15.2943
608	H 17.9015 2.85714 14.2857
609	H 17.9015 2.85714 18.1514
610	H 17.9015 2.85714 17.1429
611	H 17.9015 5.71429 1.00857
612	H 17.9015 5.71429 0
613	H 17.9015 5.71429 3.86571
614	H 17.9015 5.71429 2.85714
615	H 17.9015 5.71429 6.72285
616	H 17.9015 5.71429 5.71429
617	H 17.9015 5.71429 9.58
618	H 17.9015 5.71429 8.57143
619	H 17.9015 5.71429 12.4371
620	H 17.9015 5.71429 11.4286
621	H 17.9015 5.71429 15.2943
622	H 17.9015 5.71429 14.2857
623	H 17.9015 5.71429 18.1514
624	H 17.9015 5.71429 17.1429
625	H 17.9015 8.57143 1.00857
626	H 17.9015 8.57143 0
627	H 17.9015 8.57143 3.86571
628	H 17.9015 8.57143 2.85714
629	H 17.9015 8.57143 6.72285
630	H 17.9015 8.57143 5.71429
631	H 17.9015 8.57143 9.58
632	H 17.9015 8.57143 8.57143
633	H 17.9015 8.57143 12.4371
634	H 17.9015 8.57143 11.4286
635	H 17.9015 8.57143 15.2943
636	H 17.9015 8.57143 14.2857
637	H 17.9015 8.57143 18.1514
638	H 17.9015 8.57143 17.1429
639	H 17.9015 11.4286 1.00857
640	H 17.9015 11.4286 0
641	H 17.9015 11.4286 3.86571
642	H 17.9015 11.4286 2.85714
643	H 17.9015 11.4286 6.72285
644	H 17.9015 11.4286 5.71429
645	H 17.9015 11.4286 9.58
646	H 17.9015 11.4286 8.57143
647	H 17.9015 11.4286 12.4371
648	H 17.9015 11.4286 11.4286
649	H 17.9015 11.4286 15.2943
650	H 17.9015 11.4286 14.2857
651	H 17.9015 11.4286 18.1514
652	H 17.9015 11.4286 17.1429
653	H 17.9015 14.2857 1.00857
654	H 17.9015 14.2857 0
655	H 17.9015 14.2857 3.86571
656	H 17.9015 14.2857 2.85714
657	H 17.9015 14.2857 6.72285
658	H 17.9015 14.2857 5.71429
659	H 17.9015 14.2857 9.58
660	H 17.9015 14.2857 8.57143
661	H 17.9015 14.2857 12.4371
662	H 17.9015 14.2857 11.4286
663	H 17.9015 14.2857 15.2943
664	H 17.9015 14.2857 14.2857
665	H 17.9015 14.2857 18.1514
666	H 17.9015 14.2857 17.1429
667	H 17.9015 17.1429 1.00857
668	H 17.9015 17.1429 0
669	H 17.9015 17.1429 3.86571
670	H 17.9015 17.1429 2.85714
671	H 17.9015 17.1429 6.72285
672	H 17.9015 17.1429 5.71429
673	H 17.9015 17.1429 9.58
674	H 17.9015 17.1429 8.57143
675	H 17.9015 17.1429 12.4371
676	H 17.9015 17.1429 11.4286
677	H 17.9015 17.1429 15.2943
678	H 17.9015 17.1429 14.2857
679	H 17.9015 17.1429 18.1514
680	H 17.9015 17.1429 17.1429
681	C 9.78209 3.27519 3.53589
682	C 8.53279 4.15859 3.53589
683	C 7.28359 3.27519 3.53589
684	O 0 0 0.504284
685	O 0 0 3.36143
686	O 0 0 6.21857
687	O 0 0 9.07571
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690	O 0 0 17.6471
691	O 0 2.85714 0.504284
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711	O 0 8.57143 17.6471
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721	O 0 14.2857 6.21857
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723	O 0 14.2857 11.9329
724	O 0 14.2857 14.79
725	O 0 14.2857 17.6471
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732	O 0 17.1429 17.6471
733	O 2.85714 0 0.504284
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740	O 2.85714 2.85714 0.504284
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746	O 2.85714 2.85714 17.6471
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761	O 2.85714 11.4286 0.504284
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763	O 2.85714 11.4286 6.21857
764	O 2.85714 11.4286 9.07571
765	O 2.85714 11.4286 11.9329
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767	O 2.85714 11.4286 17.6471
768	O 2.85714 14.2857 0.504284
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811	O 5.71429 11.4286 9.07571
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814	O 5.71429 11.4286 17.6471
815	O 5.71429 14.2857 0.504284
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821	O 5.71429 14.2857 17.6471
822	O 5.71429 17.1429 0.504284
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829	O 8.57143 0 0.504284
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832	O 8.57143 0 9.07571
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836	O 8.57143 2.85714 0.504284
837	O 8.57143 2.85714 9.07571
838	O 8.57143 2.85714 11.9329
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840	O 8.57143 2.85714 17.6471
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843	O 8.57143 5.71429 11.9329
844	O 8.57143 5.71429 14.79
845	O 8.57143 5.71429 17.6471
846	O 8.57143 8.57143 0.504284
847	O 8.57143 8.57143 3.36143
848	O 8.57143 8.57143 6.21857
849	O 8.57143 8.57143 9.07571
850	O 8.57143 8.57143 11.9329
851	O 8.57143 8.57143 14.79
852	O 8.57143 8.57143 17.6471
853	O 8.57143 11.4286 0.504284
854	O 8.57143 11.4286 3.36143
855	O 8.57143 11.4286 6.21857
856	O 8.57143 11.4286 9.07571
857	O 8.57143 11.4286 11.9329
858	O 8.57143 11.4286 14.79
859	O 8.57143 11.4286 17.6471
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863	O 8.57143 14.2857 9.07571
864	O 8.57143 14.2857 11.9329
865	O 8.57143 14.2857 14.79
866	O 8.57143 14.2857 17.6471
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871	O 8.57143 17.1429 11.9329
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873	O 8.57143 17.1429 17.6471
874	O 11.4286 0 0.504284
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883	O 11.4286 2.85714 9.07571
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890	O 11.4286 5.71429 11.9329
891	O 11.4286 5.71429 14.79
892	O 11.4286 5.71429 17.6471
893	O 11.4286 8.57143 0.504284
894	O 11.4286 8.57143 3.36143
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896	O 11.4286 8.57143 9.07571
897	O 11.4286 8.57143 11.9329
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899	O 11.4286 8.57143 17.6471
900	O 11.4286 11.4286 0.504284
901	O 11.4286 11.4286 3.36143
902	O 11.4286 11.4286 6.21857
903	O 11.4286 11.4286 9.07571
904	O 11.4286 11.4286 11.9329
905	O 11.4286 11.4286 14.79
906	O 11.4286 11.4286 17.6471
907	O 11.4286 14.2857 0.504284
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909	O 11.4286 14.2857 6.21857
910	O 11.4286 14.2857 9.07571
911	O 11.4286 14.2857 11.9329
912	O 11.4286 14.2857 14.79
913	O 11.4286 14.2857 17.6471
914	O 11.4286 17.1429 0.504284
915	O 11.4286 17.1429 3.36143
916	O 11.4286 17.1429 6.21857
917	O 11.4286 17.1429 9.07571
918	O 11.4286 17.1429 11.9329
919	O 11.4286 17.1429 14.79
920	O 11.4286 17.1429 17.6471
921	O 14.2857 0 0.504284
922	O 14.2857 0 3.36143
923	O 14.2857 0 6.21857
924	O 14.2857 0 9.07571
925	O 14.2857 0 11.9329
926	O 14.2857 0 14.79
927	O 14.2857 0 17.6471
928	O 14.2857 2.85714 0.504284
929	O 14.2857 2.85714 3.36143
930	O 14.2857 2.85714 6.21857
931	O 14.2857 2.85714 9.07571
932	O 14.2857 2.85714 11.9329
933	O 14.2857 2.85714 14.79
934	O 14.2857 2.85714 17.6471
935	O 14.2857 5.71429 0.504284
936	O 14.2857 5.71429 3.36143
937	O 14.2857 5.71429 6.21857
938	O 14.2857 5.71429 9.07571
939	O 14.2857 5.71429 11.9329
940	O 14.2857 5.71429 14.79
941	O 14.2857 5.71429 17.6471
942	O 14.2857 8.57143 0.504284
943	O 14.2857 8.57143 3.36143
944	O 14.2857 8.57143 6.21857
945	O 14.2857 8.57143 9.07571
946	O 14.2857 8.57143 11.9329
947	O 14.2857 8.57143 14.79
948	O 14.2857 8.57143 17.6471
949	O 14.2857 11.4286 0.504284
950	O 14.2857 11.4286 3.36143
951	O 14.2857 11.4286 6.21857
952	O 14.2857 11.4286 9.07571
953	O 14.2857 11.4286 11.9329
954	O 14.2857 11.4286 14.79
955	O 14.2857 11.4286 17.6471
956	O 14.2857 14.2857 0.504284
957	O 14.2857 14.2857 3.36143
958	O 14.2857 14.2857 6.21857
959	O 14.2857 14.2857 9.07571
960	O 14.2857 14.2857 11.9329
961	O 14.2857 14.2857 14.79
962	O 14.2857 14.2857 17.6471
963	O 14.2857 17.1429 0.504284
964	O 14.2857 17.1429 3.36143
965	O 14.2857 17.1429 6.21857
966	O 14.2857 17.1429 9.07571
967	O 14.2857 17.1429 11.9329
968	O 14.2857 17.1429 14.79
969	O 14.2857 17.1429 17.6471
970	O 17.1429 0 0.504284
971	O 17.1429 0 3.36143
972	O 17.1429 0 6.21857
973	O 17.1429 0 9.07571
974	O 17.1429 0 11.9329
975	O 17.1429 0 14.79
976	O 17.1429 0 17.6471
977	O 17.1429 2.85714 0.504284
978	O 17.1429 2.85714 3.36143
979	O 17.1429 2.85714 6.21857
980	O 17.1429 2.85714 9.07571
981	O 17.1429 2.85714 11.9329
982	O 17.1429 2.85714 14.79
983	O 17.1429 2.85714 17.6471
984	O 17.1429 5.71429 0.504284
985	O 17.1429 5.71429 3.36143
986	O 17.1429 5.71429 6.21857
987	O 17.1429 5.71429 9.07571
988	O 17.1429 5.71429 11.9329
989	O 17.1429 5.71429 14.79
990	O 17.1429 5.71429 17.6471
991	O 17.1429 8.57143 0.504284
992	O 17.1429 8.57143 3.36143
993	O 17.1429 8.57143 6.21857
994	O 17.1429 8.57143 9.07571
995	O 17.1429 8.57143 11.9329
996	O 17.1429 8.57143 14.79
997	O 17.1429 8.57143 17.6471
998	O 17.1429 11.4286 0.504284
999	O 17.1429 11.4286 3.36143
1000	O 17.1429 11.4286 6.21857
1001	O 17.1429 11.4286 9.07571
1002	O 17.1429 11.4286 11.9329
1003	O 17.1429 11.4286 14.79
1004	O 17.1429 11.4286 17.6471
1005	O 17.1429 14.2857 0.504284
1006	O 17.1429 14.2857 3.36143
1007	O 17.1429 14.2857 6.21857
1008	O 17.1429 14.2857 9.07571
1009	O 17.1429 14.2857 11.9329
1010	O 17.1429 14.2857 14.79
1011	O 17.1429 14.2857 17.6471
1012	O 17.1429 17.1429 0.504284
1013	O 17.1429 17.1429 3.36143
1014	O 17.1429 17.1429 6.21857
1015	O 17.1429 17.1429 9.07571
1016	O 17.1429 17.1429 11.9329
1017	O 17.1429 17.1429 14.79
1018	O 17.1429 17.1429 17.6471

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source: tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz@ 2700983

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