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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 eee966 was eee966, checked in by Frederik Heber <heber@…>, 15 years ago

New Action FillVoidWithMoleculeAction.

in contrast to FillWithMoleculeAction we fill all empty space, not just outside of surfaces.
TEST: new tests in Filling/3 that fill with butane and a tenside micelle.
new function FillVoidWithMolecule().

Property mode set to 100644

File size: 24.1 KB

Line
1	1004
2	Created by molecuilder on Sat Aug 28 07:59:41 2010
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251	O 2.85714 11.4286 11.9329
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452	O 8.57143 0 11.9329
453	H 9.33003 0 12.4371
454	H 9.33003 0 11.4286
455	O 8.57143 0 14.79
456	H 9.33003 0 15.2943
457	H 9.33003 0 14.2857
458	O 8.57143 0 17.6471
459	H 9.33003 0 18.1514
460	H 9.33003 0 17.1429
461	O 8.57143 2.85714 0.504284
462	H 9.33003 2.85714 1.00857
463	H 9.33003 2.85714 0
464	O 8.57143 2.85714 9.07571
465	H 9.33003 2.85714 9.58
466	H 9.33003 2.85714 8.57143
467	O 8.57143 2.85714 11.9329
468	H 9.33003 2.85714 12.4371
469	H 9.33003 2.85714 11.4286
470	O 8.57143 2.85714 14.79
471	H 9.33003 2.85714 15.2943
472	H 9.33003 2.85714 14.2857
473	O 8.57143 2.85714 17.6471
474	H 9.33003 2.85714 18.1514
475	H 9.33003 2.85714 17.1429
476	O 8.57143 5.71429 0.504284
477	H 9.33003 5.71429 1.00857
478	H 9.33003 5.71429 0
479	O 8.57143 5.71429 9.07571
480	H 9.33003 5.71429 9.58
481	H 9.33003 5.71429 8.57143
482	O 8.57143 5.71429 11.9329
483	H 9.33003 5.71429 12.4371
484	H 9.33003 5.71429 11.4286
485	O 8.57143 5.71429 14.79
486	H 9.33003 5.71429 15.2943
487	H 9.33003 5.71429 14.2857
488	O 8.57143 5.71429 17.6471
489	H 9.33003 5.71429 18.1514
490	H 9.33003 5.71429 17.1429
491	O 8.57143 8.57143 0.504284
492	H 9.33003 8.57143 1.00857
493	H 9.33003 8.57143 0
494	O 8.57143 8.57143 3.36143
495	H 9.33003 8.57143 3.86571
496	H 9.33003 8.57143 2.85714
497	O 8.57143 8.57143 6.21857
498	H 9.33003 8.57143 6.72285
499	H 9.33003 8.57143 5.71429
500	O 8.57143 8.57143 9.07571
501	H 9.33003 8.57143 9.58
502	H 9.33003 8.57143 8.57143
503	O 8.57143 8.57143 11.9329
504	H 9.33003 8.57143 12.4371
505	H 9.33003 8.57143 11.4286
506	O 8.57143 8.57143 14.79
507	H 9.33003 8.57143 15.2943
508	H 9.33003 8.57143 14.2857
509	O 8.57143 8.57143 17.6471
510	H 9.33003 8.57143 18.1514
511	H 9.33003 8.57143 17.1429
512	O 8.57143 11.4286 0.504284
513	H 9.33003 11.4286 1.00857
514	H 9.33003 11.4286 0
515	O 8.57143 11.4286 3.36143
516	H 9.33003 11.4286 3.86571
517	H 9.33003 11.4286 2.85714
518	O 8.57143 11.4286 6.21857
519	H 9.33003 11.4286 6.72285
520	H 9.33003 11.4286 5.71429
521	O 8.57143 11.4286 9.07571
522	H 9.33003 11.4286 9.58
523	H 9.33003 11.4286 8.57143
524	O 8.57143 11.4286 11.9329
525	H 9.33003 11.4286 12.4371
526	H 9.33003 11.4286 11.4286
527	O 8.57143 11.4286 14.79
528	H 9.33003 11.4286 15.2943
529	H 9.33003 11.4286 14.2857
530	O 8.57143 11.4286 17.6471
531	H 9.33003 11.4286 18.1514
532	H 9.33003 11.4286 17.1429
533	O 8.57143 14.2857 0.504284
534	H 9.33003 14.2857 1.00857
535	H 9.33003 14.2857 0
536	O 8.57143 14.2857 3.36143
537	H 9.33003 14.2857 3.86571
538	H 9.33003 14.2857 2.85714
539	O 8.57143 14.2857 6.21857
540	H 9.33003 14.2857 6.72285
541	H 9.33003 14.2857 5.71429
542	O 8.57143 14.2857 9.07571
543	H 9.33003 14.2857 9.58
544	H 9.33003 14.2857 8.57143
545	O 8.57143 14.2857 11.9329
546	H 9.33003 14.2857 12.4371
547	H 9.33003 14.2857 11.4286
548	O 8.57143 14.2857 14.79
549	H 9.33003 14.2857 15.2943
550	H 9.33003 14.2857 14.2857
551	O 8.57143 14.2857 17.6471
552	H 9.33003 14.2857 18.1514
553	H 9.33003 14.2857 17.1429
554	O 8.57143 17.1429 0.504284
555	H 9.33003 17.1429 1.00857
556	H 9.33003 17.1429 0
557	O 8.57143 17.1429 3.36143
558	H 9.33003 17.1429 3.86571
559	H 9.33003 17.1429 2.85714
560	O 8.57143 17.1429 6.21857
561	H 9.33003 17.1429 6.72285
562	H 9.33003 17.1429 5.71429
563	O 8.57143 17.1429 9.07571
564	H 9.33003 17.1429 9.58
565	H 9.33003 17.1429 8.57143
566	O 8.57143 17.1429 11.9329
567	H 9.33003 17.1429 12.4371
568	H 9.33003 17.1429 11.4286
569	O 8.57143 17.1429 14.79
570	H 9.33003 17.1429 15.2943
571	H 9.33003 17.1429 14.2857
572	O 8.57143 17.1429 17.6471
573	H 9.33003 17.1429 18.1514
574	H 9.33003 17.1429 17.1429
575	O 11.4286 0 0.504284
576	H 12.1872 0 1.00857
577	H 12.1872 0 0
578	O 11.4286 0 3.36143
579	H 12.1872 0 3.86571
580	H 12.1872 0 2.85714
581	O 11.4286 0 6.21857
582	H 12.1872 0 6.72285
583	H 12.1872 0 5.71429
584	O 11.4286 0 9.07571
585	H 12.1872 0 9.58
586	H 12.1872 0 8.57143
587	O 11.4286 0 11.9329
588	H 12.1872 0 12.4371
589	H 12.1872 0 11.4286
590	O 11.4286 0 14.79
591	H 12.1872 0 15.2943
592	H 12.1872 0 14.2857
593	O 11.4286 0 17.6471
594	H 12.1872 0 18.1514
595	H 12.1872 0 17.1429
596	O 11.4286 2.85714 0.504284
597	H 12.1872 2.85714 1.00857
598	H 12.1872 2.85714 0
599	O 11.4286 2.85714 6.21857
600	H 12.1872 2.85714 6.72285
601	H 12.1872 2.85714 5.71429
602	O 11.4286 2.85714 9.07571
603	H 12.1872 2.85714 9.58
604	H 12.1872 2.85714 8.57143
605	O 11.4286 2.85714 11.9329
606	H 12.1872 2.85714 12.4371
607	H 12.1872 2.85714 11.4286
608	O 11.4286 2.85714 14.79
609	H 12.1872 2.85714 15.2943
610	H 12.1872 2.85714 14.2857
611	O 11.4286 2.85714 17.6471
612	H 12.1872 2.85714 18.1514
613	H 12.1872 2.85714 17.1429
614	O 11.4286 5.71429 0.504284
615	H 12.1872 5.71429 1.00857
616	H 12.1872 5.71429 0
617	O 11.4286 5.71429 6.21857
618	H 12.1872 5.71429 6.72285
619	H 12.1872 5.71429 5.71429
620	O 11.4286 5.71429 9.07571
621	H 12.1872 5.71429 9.58
622	H 12.1872 5.71429 8.57143
623	O 11.4286 5.71429 11.9329
624	H 12.1872 5.71429 12.4371
625	H 12.1872 5.71429 11.4286
626	O 11.4286 5.71429 14.79
627	H 12.1872 5.71429 15.2943
628	H 12.1872 5.71429 14.2857
629	O 11.4286 5.71429 17.6471
630	H 12.1872 5.71429 18.1514
631	H 12.1872 5.71429 17.1429
632	O 11.4286 8.57143 0.504284
633	H 12.1872 8.57143 1.00857
634	H 12.1872 8.57143 0
635	O 11.4286 8.57143 3.36143
636	H 12.1872 8.57143 3.86571
637	H 12.1872 8.57143 2.85714
638	O 11.4286 8.57143 6.21857
639	H 12.1872 8.57143 6.72285
640	H 12.1872 8.57143 5.71429
641	O 11.4286 8.57143 9.07571
642	H 12.1872 8.57143 9.58
643	H 12.1872 8.57143 8.57143
644	O 11.4286 8.57143 11.9329
645	H 12.1872 8.57143 12.4371
646	H 12.1872 8.57143 11.4286
647	O 11.4286 8.57143 14.79
648	H 12.1872 8.57143 15.2943
649	H 12.1872 8.57143 14.2857
650	O 11.4286 8.57143 17.6471
651	H 12.1872 8.57143 18.1514
652	H 12.1872 8.57143 17.1429
653	O 11.4286 11.4286 0.504284
654	H 12.1872 11.4286 1.00857
655	H 12.1872 11.4286 0
656	O 11.4286 11.4286 3.36143
657	H 12.1872 11.4286 3.86571
658	H 12.1872 11.4286 2.85714
659	O 11.4286 11.4286 6.21857
660	H 12.1872 11.4286 6.72285
661	H 12.1872 11.4286 5.71429
662	O 11.4286 11.4286 9.07571
663	H 12.1872 11.4286 9.58
664	H 12.1872 11.4286 8.57143
665	O 11.4286 11.4286 11.9329
666	H 12.1872 11.4286 12.4371
667	H 12.1872 11.4286 11.4286
668	O 11.4286 11.4286 14.79
669	H 12.1872 11.4286 15.2943
670	H 12.1872 11.4286 14.2857
671	O 11.4286 11.4286 17.6471
672	H 12.1872 11.4286 18.1514
673	H 12.1872 11.4286 17.1429
674	O 11.4286 14.2857 0.504284
675	H 12.1872 14.2857 1.00857
676	H 12.1872 14.2857 0
677	O 11.4286 14.2857 3.36143
678	H 12.1872 14.2857 3.86571
679	H 12.1872 14.2857 2.85714
680	O 11.4286 14.2857 6.21857
681	H 12.1872 14.2857 6.72285
682	H 12.1872 14.2857 5.71429
683	O 11.4286 14.2857 9.07571
684	H 12.1872 14.2857 9.58
685	H 12.1872 14.2857 8.57143
686	O 11.4286 14.2857 11.9329
687	H 12.1872 14.2857 12.4371
688	H 12.1872 14.2857 11.4286
689	O 11.4286 14.2857 14.79
690	H 12.1872 14.2857 15.2943
691	H 12.1872 14.2857 14.2857
692	O 11.4286 14.2857 17.6471
693	H 12.1872 14.2857 18.1514
694	H 12.1872 14.2857 17.1429
695	O 11.4286 17.1429 0.504284
696	H 12.1872 17.1429 1.00857
697	H 12.1872 17.1429 0
698	O 11.4286 17.1429 3.36143
699	H 12.1872 17.1429 3.86571
700	H 12.1872 17.1429 2.85714
701	O 11.4286 17.1429 6.21857
702	H 12.1872 17.1429 6.72285
703	H 12.1872 17.1429 5.71429
704	O 11.4286 17.1429 9.07571
705	H 12.1872 17.1429 9.58
706	H 12.1872 17.1429 8.57143
707	O 11.4286 17.1429 11.9329
708	H 12.1872 17.1429 12.4371
709	H 12.1872 17.1429 11.4286
710	O 11.4286 17.1429 14.79
711	H 12.1872 17.1429 15.2943
712	H 12.1872 17.1429 14.2857
713	O 11.4286 17.1429 17.6471
714	H 12.1872 17.1429 18.1514
715	H 12.1872 17.1429 17.1429
716	O 14.2857 0 0.504284
717	H 15.0443 0 1.00857
718	H 15.0443 0 0
719	O 14.2857 0 3.36143
720	H 15.0443 0 3.86571
721	H 15.0443 0 2.85714
722	O 14.2857 0 6.21857
723	H 15.0443 0 6.72285
724	H 15.0443 0 5.71429
725	O 14.2857 0 9.07571
726	H 15.0443 0 9.58
727	H 15.0443 0 8.57143
728	O 14.2857 0 11.9329
729	H 15.0443 0 12.4371
730	H 15.0443 0 11.4286
731	O 14.2857 0 14.79
732	H 15.0443 0 15.2943
733	H 15.0443 0 14.2857
734	O 14.2857 0 17.6471
735	H 15.0443 0 18.1514
736	H 15.0443 0 17.1429
737	O 14.2857 2.85714 0.504284
738	H 15.0443 2.85714 1.00857
739	H 15.0443 2.85714 0
740	O 14.2857 2.85714 3.36143
741	H 15.0443 2.85714 3.86571
742	H 15.0443 2.85714 2.85714
743	O 14.2857 2.85714 6.21857
744	H 15.0443 2.85714 6.72285
745	H 15.0443 2.85714 5.71429
746	O 14.2857 2.85714 9.07571
747	H 15.0443 2.85714 9.58
748	H 15.0443 2.85714 8.57143
749	O 14.2857 2.85714 11.9329
750	H 15.0443 2.85714 12.4371
751	H 15.0443 2.85714 11.4286
752	O 14.2857 2.85714 14.79
753	H 15.0443 2.85714 15.2943
754	H 15.0443 2.85714 14.2857
755	O 14.2857 2.85714 17.6471
756	H 15.0443 2.85714 18.1514
757	H 15.0443 2.85714 17.1429
758	O 14.2857 5.71429 0.504284
759	H 15.0443 5.71429 1.00857
760	H 15.0443 5.71429 0
761	O 14.2857 5.71429 3.36143
762	H 15.0443 5.71429 3.86571
763	H 15.0443 5.71429 2.85714
764	O 14.2857 5.71429 6.21857
765	H 15.0443 5.71429 6.72285
766	H 15.0443 5.71429 5.71429
767	O 14.2857 5.71429 9.07571
768	H 15.0443 5.71429 9.58
769	H 15.0443 5.71429 8.57143
770	O 14.2857 5.71429 11.9329
771	H 15.0443 5.71429 12.4371
772	H 15.0443 5.71429 11.4286
773	O 14.2857 5.71429 14.79
774	H 15.0443 5.71429 15.2943
775	H 15.0443 5.71429 14.2857
776	O 14.2857 5.71429 17.6471
777	H 15.0443 5.71429 18.1514
778	H 15.0443 5.71429 17.1429
779	O 14.2857 8.57143 0.504284
780	H 15.0443 8.57143 1.00857
781	H 15.0443 8.57143 0
782	O 14.2857 8.57143 3.36143
783	H 15.0443 8.57143 3.86571
784	H 15.0443 8.57143 2.85714
785	O 14.2857 8.57143 6.21857
786	H 15.0443 8.57143 6.72285
787	H 15.0443 8.57143 5.71429
788	O 14.2857 8.57143 9.07571
789	H 15.0443 8.57143 9.58
790	H 15.0443 8.57143 8.57143
791	O 14.2857 8.57143 11.9329
792	H 15.0443 8.57143 12.4371
793	H 15.0443 8.57143 11.4286
794	O 14.2857 8.57143 14.79
795	H 15.0443 8.57143 15.2943
796	H 15.0443 8.57143 14.2857
797	O 14.2857 8.57143 17.6471
798	H 15.0443 8.57143 18.1514
799	H 15.0443 8.57143 17.1429
800	O 14.2857 11.4286 0.504284
801	H 15.0443 11.4286 1.00857
802	H 15.0443 11.4286 0
803	O 14.2857 11.4286 3.36143
804	H 15.0443 11.4286 3.86571
805	H 15.0443 11.4286 2.85714
806	O 14.2857 11.4286 6.21857
807	H 15.0443 11.4286 6.72285
808	H 15.0443 11.4286 5.71429
809	O 14.2857 11.4286 9.07571
810	H 15.0443 11.4286 9.58
811	H 15.0443 11.4286 8.57143
812	O 14.2857 11.4286 11.9329
813	H 15.0443 11.4286 12.4371
814	H 15.0443 11.4286 11.4286
815	O 14.2857 11.4286 14.79
816	H 15.0443 11.4286 15.2943
817	H 15.0443 11.4286 14.2857
818	O 14.2857 11.4286 17.6471
819	H 15.0443 11.4286 18.1514
820	H 15.0443 11.4286 17.1429
821	O 14.2857 14.2857 0.504284
822	H 15.0443 14.2857 1.00857
823	H 15.0443 14.2857 0
824	O 14.2857 14.2857 3.36143
825	H 15.0443 14.2857 3.86571
826	H 15.0443 14.2857 2.85714
827	O 14.2857 14.2857 6.21857
828	H 15.0443 14.2857 6.72285
829	H 15.0443 14.2857 5.71429
830	O 14.2857 14.2857 9.07571
831	H 15.0443 14.2857 9.58
832	H 15.0443 14.2857 8.57143
833	O 14.2857 14.2857 11.9329
834	H 15.0443 14.2857 12.4371
835	H 15.0443 14.2857 11.4286
836	O 14.2857 14.2857 14.79
837	H 15.0443 14.2857 15.2943
838	H 15.0443 14.2857 14.2857
839	O 14.2857 14.2857 17.6471
840	H 15.0443 14.2857 18.1514
841	H 15.0443 14.2857 17.1429
842	O 14.2857 17.1429 0.504284
843	H 15.0443 17.1429 1.00857
844	H 15.0443 17.1429 0
845	O 14.2857 17.1429 3.36143
846	H 15.0443 17.1429 3.86571
847	H 15.0443 17.1429 2.85714
848	O 14.2857 17.1429 6.21857
849	H 15.0443 17.1429 6.72285
850	H 15.0443 17.1429 5.71429
851	O 14.2857 17.1429 9.07571
852	H 15.0443 17.1429 9.58
853	H 15.0443 17.1429 8.57143
854	O 14.2857 17.1429 11.9329
855	H 15.0443 17.1429 12.4371
856	H 15.0443 17.1429 11.4286
857	O 14.2857 17.1429 14.79
858	H 15.0443 17.1429 15.2943
859	H 15.0443 17.1429 14.2857
860	O 14.2857 17.1429 17.6471
861	H 15.0443 17.1429 18.1514
862	H 15.0443 17.1429 17.1429
863	O 17.1429 0 0.504284
864	H 17.9015 0 1.00857
865	H 17.9015 0 0
866	O 17.1429 0 3.36143
867	H 17.9015 0 3.86571
868	H 17.9015 0 2.85714
869	O 17.1429 0 6.21857
870	H 17.9015 0 6.72285
871	H 17.9015 0 5.71429
872	O 17.1429 0 9.07571
873	H 17.9015 0 9.58
874	H 17.9015 0 8.57143
875	O 17.1429 0 11.9329
876	H 17.9015 0 12.4371
877	H 17.9015 0 11.4286
878	O 17.1429 0 14.79
879	H 17.9015 0 15.2943
880	H 17.9015 0 14.2857
881	O 17.1429 0 17.6471
882	H 17.9015 0 18.1514
883	H 17.9015 0 17.1429
884	O 17.1429 2.85714 0.504284
885	H 17.9015 2.85714 1.00857
886	H 17.9015 2.85714 0
887	O 17.1429 2.85714 3.36143
888	H 17.9015 2.85714 3.86571
889	H 17.9015 2.85714 2.85714
890	O 17.1429 2.85714 6.21857
891	H 17.9015 2.85714 6.72285
892	H 17.9015 2.85714 5.71429
893	O 17.1429 2.85714 9.07571
894	H 17.9015 2.85714 9.58
895	H 17.9015 2.85714 8.57143
896	O 17.1429 2.85714 11.9329
897	H 17.9015 2.85714 12.4371
898	H 17.9015 2.85714 11.4286
899	O 17.1429 2.85714 14.79
900	H 17.9015 2.85714 15.2943
901	H 17.9015 2.85714 14.2857
902	O 17.1429 2.85714 17.6471
903	H 17.9015 2.85714 18.1514
904	H 17.9015 2.85714 17.1429
905	O 17.1429 5.71429 0.504284
906	H 17.9015 5.71429 1.00857
907	H 17.9015 5.71429 0
908	O 17.1429 5.71429 3.36143
909	H 17.9015 5.71429 3.86571
910	H 17.9015 5.71429 2.85714
911	O 17.1429 5.71429 6.21857
912	H 17.9015 5.71429 6.72285
913	H 17.9015 5.71429 5.71429
914	O 17.1429 5.71429 9.07571
915	H 17.9015 5.71429 9.58
916	H 17.9015 5.71429 8.57143
917	O 17.1429 5.71429 11.9329
918	H 17.9015 5.71429 12.4371
919	H 17.9015 5.71429 11.4286
920	O 17.1429 5.71429 14.79
921	H 17.9015 5.71429 15.2943
922	H 17.9015 5.71429 14.2857
923	O 17.1429 5.71429 17.6471
924	H 17.9015 5.71429 18.1514
925	H 17.9015 5.71429 17.1429
926	O 17.1429 8.57143 0.504284
927	H 17.9015 8.57143 1.00857
928	H 17.9015 8.57143 0
929	O 17.1429 8.57143 3.36143
930	H 17.9015 8.57143 3.86571
931	H 17.9015 8.57143 2.85714
932	O 17.1429 8.57143 6.21857
933	H 17.9015 8.57143 6.72285
934	H 17.9015 8.57143 5.71429
935	O 17.1429 8.57143 9.07571
936	H 17.9015 8.57143 9.58
937	H 17.9015 8.57143 8.57143
938	O 17.1429 8.57143 11.9329
939	H 17.9015 8.57143 12.4371
940	H 17.9015 8.57143 11.4286
941	O 17.1429 8.57143 14.79
942	H 17.9015 8.57143 15.2943
943	H 17.9015 8.57143 14.2857
944	O 17.1429 8.57143 17.6471
945	H 17.9015 8.57143 18.1514
946	H 17.9015 8.57143 17.1429
947	O 17.1429 11.4286 0.504284
948	H 17.9015 11.4286 1.00857
949	H 17.9015 11.4286 0
950	O 17.1429 11.4286 3.36143
951	H 17.9015 11.4286 3.86571
952	H 17.9015 11.4286 2.85714
953	O 17.1429 11.4286 6.21857
954	H 17.9015 11.4286 6.72285
955	H 17.9015 11.4286 5.71429
956	O 17.1429 11.4286 9.07571
957	H 17.9015 11.4286 9.58
958	H 17.9015 11.4286 8.57143
959	O 17.1429 11.4286 11.9329
960	H 17.9015 11.4286 12.4371
961	H 17.9015 11.4286 11.4286
962	O 17.1429 11.4286 14.79
963	H 17.9015 11.4286 15.2943
964	H 17.9015 11.4286 14.2857
965	O 17.1429 11.4286 17.6471
966	H 17.9015 11.4286 18.1514
967	H 17.9015 11.4286 17.1429
968	O 17.1429 14.2857 0.504284
969	H 17.9015 14.2857 1.00857
970	H 17.9015 14.2857 0
971	O 17.1429 14.2857 3.36143
972	H 17.9015 14.2857 3.86571
973	H 17.9015 14.2857 2.85714
974	O 17.1429 14.2857 6.21857
975	H 17.9015 14.2857 6.72285
976	H 17.9015 14.2857 5.71429
977	O 17.1429 14.2857 9.07571
978	H 17.9015 14.2857 9.58
979	H 17.9015 14.2857 8.57143
980	O 17.1429 14.2857 11.9329
981	H 17.9015 14.2857 12.4371
982	H 17.9015 14.2857 11.4286
983	O 17.1429 14.2857 14.79
984	H 17.9015 14.2857 15.2943
985	H 17.9015 14.2857 14.2857
986	O 17.1429 14.2857 17.6471
987	H 17.9015 14.2857 18.1514
988	H 17.9015 14.2857 17.1429
989	O 17.1429 17.1429 0.504284
990	H 17.9015 17.1429 1.00857
991	H 17.9015 17.1429 0
992	O 17.1429 17.1429 3.36143
993	H 17.9015 17.1429 3.86571
994	H 17.9015 17.1429 2.85714
995	O 17.1429 17.1429 6.21857
996	H 17.9015 17.1429 6.72285
997	H 17.9015 17.1429 5.71429
998	O 17.1429 17.1429 9.07571
999	H 17.9015 17.1429 9.58
1000	H 17.9015 17.1429 8.57143
1001	O 17.1429 17.1429 11.9329
1002	H 17.9015 17.1429 12.4371
1003	H 17.9015 17.1429 11.4286
1004	O 17.1429 17.1429 14.79
1005	H 17.9015 17.1429 15.2943
1006	H 17.9015 17.1429 14.2857

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source: tests/regression/Filling/3/post/test.xyz@ eee966

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