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update a few reference data files for current LAMMPS

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This commit is contained in:
Axel Kohlmeyer
2024-09-06 07:32:19 -04:00
parent 513fc95f81
commit f179f2a80d
4 changed files with 3071 additions and 3071 deletions
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708
tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
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@ -1,4 +1,4 @@
LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff
LAMMPS data file. msi2lmp v3.9.10 / 10 Mar 2023 / CGCMM for PyAC_bulk-clayff
1280 atoms
128 bonds
@ -11,7 +11,7 @@ LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff
-10.320000000 10.320000000 xlo xhi
-17.931646038 17.931646038 ylo yhi
-9.196614681 9.196614681 zlo zhi
-9.189871922 9.189871922 zlo zhi
0.225338675 -3.393877748 -0.363656523 xy xz yz
Masses
@ -676,27 +676,27 @@ Atoms # full
638 1 3 -1.050000 -0.590722660 -5.885450799 -3.293650032 1 1 0 # ob
639 1 3 -1.050000 0.277898824 -8.390728187 -3.055632561 1 1 0 # ob
640 1 5 0.425000 -4.694842406 -6.184112754 -1.194847627 1 1 0 # ho
641 1 1 1.575000 0.889889112 1.315464043 9.189872068 0 0 0 # ao
642 1 2 2.100000 5.101961261 9.067732250 -6.523590700 0 0 1 # st
643 1 2 2.100000 5.138292081 3.048848378 -6.517157818 0 0 1 # st
644 1 3 -1.050000 4.852463935 0.176965538 -8.141927041 0 0 1 # ob
645 1 3 -1.050000 5.291802919 2.921349398 -8.139170101 0 0 1 # ob
646 1 4 -0.950000 2.692063605 1.889886595 -8.209932150 0 0 1 # oh
647 1 3 -1.050000 1.366795516 3.605171499 -5.905112111 0 0 1 # ob
648 1 3 -1.050000 4.839493963 1.584366125 -5.909707262 0 0 1 # ob
649 1 3 -1.050000 3.970872479 4.089643514 -6.147724732 0 0 1 # ob
650 1 5 0.425000 3.783613862 1.883028080 -8.008509666 0 0 1 # ho
651 1 1 1.575000 3.498056417 5.798375353 9.189872068 0 0 0 # ao
652 1 2 2.100000 2.493793956 4.584820940 -6.523590700 0 0 1 # st
653 1 2 2.100000 2.586459538 7.531759689 -6.517157818 0 0 1 # st
654 1 3 -1.050000 2.300631392 4.659876849 -8.141927041 0 0 1 # ob
655 1 3 -1.050000 2.739970376 7.404260709 -8.139170101 0 0 1 # ob
656 1 4 -0.950000 5.300230909 6.372797905 -8.209932150 0 0 1 # oh
657 1 3 -1.050000 3.974962821 8.088082810 -5.905112111 0 0 1 # ob
658 1 3 -1.050000 2.287661420 6.067277436 -5.909707262 0 0 1 # ob
659 1 3 -1.050000 1.419039936 8.572554825 -6.147724732 0 0 1 # ob
660 1 5 0.425000 6.391781167 6.365939391 -8.008509666 0 0 1 # ho
661 1 1 1.575000 0.932567998 7.286701985 9.189872068 0 0 0 # ao
641 1 1 1.575000 4.283766860 1.679120566 -9.189871776 0 0 1 # ao
642 1 2 2.100000 5.101961261 9.067732250 -6.510105182 0 0 1 # st
643 1 2 2.100000 5.138292081 3.048848378 -6.503672300 0 0 1 # st
644 1 3 -1.050000 4.852463935 0.176965538 -8.128441523 0 0 1 # ob
645 1 3 -1.050000 5.291802919 2.921349398 -8.125684583 0 0 1 # ob
646 1 4 -0.950000 2.692063605 1.889886595 -8.196446632 0 0 1 # oh
647 1 3 -1.050000 1.366795516 3.605171499 -5.891626593 0 0 1 # ob
648 1 3 -1.050000 4.839493963 1.584366125 -5.896221744 0 0 1 # ob
649 1 3 -1.050000 3.970872479 4.089643514 -6.134239214 0 0 1 # ob
650 1 5 0.425000 3.783613862 1.883028080 -7.995024148 0 0 1 # ho
651 1 1 1.575000 6.891934165 6.162031876 -9.189871776 0 0 1 # ao
652 1 2 2.100000 2.493793956 4.584820940 -6.510105182 0 0 1 # st
653 1 2 2.100000 2.586459538 7.531759689 -6.503672300 0 0 1 # st
654 1 3 -1.050000 2.300631392 4.659876849 -8.128441523 0 0 1 # ob
655 1 3 -1.050000 2.739970376 7.404260709 -8.125684583 0 0 1 # ob
656 1 4 -0.950000 5.300230909 6.372797905 -8.196446632 0 0 1 # oh
657 1 3 -1.050000 3.974962821 8.088082810 -5.891626593 0 0 1 # ob
658 1 3 -1.050000 2.287661420 6.067277436 -5.896221744 0 0 1 # ob
659 1 3 -1.050000 1.419039936 8.572554825 -6.134239214 0 0 1 # ob
660 1 5 0.425000 6.391781167 6.365939391 -7.995024148 0 0 1 # ho
661 1 1 1.575000 4.326445746 7.650358508 -9.189871776 0 0 1 # ao
662 1 2 2.100000 0.114373597 -0.101909699 6.510105475 0 0 0 # st
663 1 2 2.100000 0.078042778 5.916974173 6.503672592 0 0 0 # st
664 1 3 -1.050000 0.363870923 8.788857013 8.128441816 0 0 0 # ob
@ -706,7 +706,7 @@ Atoms # full
668 1 3 -1.050000 0.376840895 7.381456426 5.896222036 0 0 0 # ob
669 1 3 -1.050000 1.245462379 4.876179037 6.134239507 0 0 0 # ob
670 1 5 0.425000 1.432720996 7.082794471 7.995024441 0 0 0 # ho
671 1 1 1.575000 -1.675599307 2.803790675 9.189872068 0 0 0 # ao
671 1 1 1.575000 1.718278441 3.167447198 -9.189871776 0 0 1 # ao
672 1 2 2.100000 2.722540902 4.381001611 6.510105475 0 0 0 # st
673 1 2 2.100000 2.629875320 1.434062862 6.503672592 0 0 0 # st
674 1 3 -1.050000 2.915703466 4.305945702 8.128441816 0 0 0 # ob
@ -716,27 +716,27 @@ Atoms # full
678 1 3 -1.050000 2.928673438 2.898545115 5.896222036 0 0 0 # ob
679 1 3 -1.050000 3.797294922 0.393267726 6.134239507 0 0 0 # ob
680 1 5 0.425000 -1.175446309 2.599883160 7.995024441 0 0 0 # ho
681 1 1 1.575000 6.049888960 1.315464043 9.189872068 0 0 0 # ao
682 1 2 2.100000 -10.378038892 9.067732250 -6.523590700 1 0 1 # st
683 1 2 2.100000 -10.341708072 3.048848378 -6.517157818 1 0 1 # st
684 1 3 -1.050000 10.012463782 0.176965538 -8.141927041 0 0 1 # ob
685 1 3 -1.050000 -10.188197233 2.921349398 -8.139170101 1 0 1 # ob
686 1 4 -0.950000 7.852063452 1.889886595 -8.209932150 0 0 1 # oh
687 1 3 -1.050000 6.526795364 3.605171499 -5.905112111 0 0 1 # ob
688 1 3 -1.050000 -10.640506189 1.584366125 -5.909707262 1 0 1 # ob
689 1 3 -1.050000 9.130872326 4.089643514 -6.147724732 0 0 1 # ob
690 1 5 0.425000 8.943613710 1.883028080 -8.008509666 0 0 1 # ho
691 1 1 1.575000 -11.981943736 5.798375353 9.189872068 1 0 0 # ao
692 1 2 2.100000 7.653793804 4.584820940 -6.523590700 0 0 1 # st
693 1 2 2.100000 7.746459385 7.531759689 -6.517157818 0 0 1 # st
694 1 3 -1.050000 7.460631240 4.659876849 -8.141927041 0 0 1 # ob
695 1 3 -1.050000 7.899970224 7.404260709 -8.139170101 0 0 1 # ob
696 1 4 -0.950000 -10.179769243 6.372797905 -8.209932150 1 0 1 # oh
697 1 3 -1.050000 9.134962668 8.088082810 -5.905112111 0 0 1 # ob
698 1 3 -1.050000 7.447661268 6.067277436 -5.909707262 0 0 1 # ob
699 1 3 -1.050000 6.579039784 8.572554825 -6.147724732 0 0 1 # ob
700 1 5 0.425000 -9.088218986 6.365939391 -8.008509666 1 0 1 # ho
701 1 1 1.575000 6.092567845 7.286701985 9.189872068 0 0 0 # ao
681 1 1 1.575000 9.443766708 1.679120566 -9.189871776 0 0 1 # ao
682 1 2 2.100000 -10.378038892 9.067732250 -6.510105182 1 0 1 # st
683 1 2 2.100000 -10.341708072 3.048848378 -6.503672300 1 0 1 # st
684 1 3 -1.050000 10.012463782 0.176965538 -8.128441523 0 0 1 # ob
685 1 3 -1.050000 -10.188197233 2.921349398 -8.125684583 1 0 1 # ob
686 1 4 -0.950000 7.852063452 1.889886595 -8.196446632 0 0 1 # oh
687 1 3 -1.050000 6.526795364 3.605171499 -5.891626593 0 0 1 # ob
688 1 3 -1.050000 -10.640506189 1.584366125 -5.896221744 1 0 1 # ob
689 1 3 -1.050000 9.130872326 4.089643514 -6.134239214 0 0 1 # ob
690 1 5 0.425000 8.943613710 1.883028080 -7.995024148 0 0 1 # ho
691 1 1 1.575000 -8.588065988 6.162031876 -9.189871776 1 0 1 # ao
692 1 2 2.100000 7.653793804 4.584820940 -6.510105182 0 0 1 # st
693 1 2 2.100000 7.746459385 7.531759689 -6.503672300 0 0 1 # st
694 1 3 -1.050000 7.460631240 4.659876849 -8.128441523 0 0 1 # ob
695 1 3 -1.050000 7.899970224 7.404260709 -8.125684583 0 0 1 # ob
696 1 4 -0.950000 -10.179769243 6.372797905 -8.196446632 1 0 1 # oh
697 1 3 -1.050000 9.134962668 8.088082810 -5.891626593 0 0 1 # ob
698 1 3 -1.050000 7.447661268 6.067277436 -5.896221744 0 0 1 # ob
699 1 3 -1.050000 6.579039784 8.572554825 -6.134239214 0 0 1 # ob
700 1 5 0.425000 -9.088218986 6.365939391 -7.995024148 1 0 1 # ho
701 1 1 1.575000 9.486445593 7.650358508 -9.189871776 0 0 1 # ao
702 1 2 2.100000 5.274373445 -0.101909699 6.510105475 0 0 0 # st
703 1 2 2.100000 5.238042625 5.916974173 6.503672592 0 0 0 # st
704 1 3 -1.050000 5.523870771 8.788857013 8.128441816 0 0 0 # ob
@ -746,7 +746,7 @@ Atoms # full
708 1 3 -1.050000 5.536840742 7.381456426 5.896222036 0 0 0 # ob
709 1 3 -1.050000 6.405462227 4.876179037 6.134239507 0 0 0 # ob
710 1 5 0.425000 6.592720843 7.082794471 7.995024441 0 0 0 # ho
711 1 1 1.575000 3.484400541 2.803790675 9.189872068 0 0 0 # ao
711 1 1 1.575000 6.878278289 3.167447198 -9.189871776 0 0 1 # ao
712 1 2 2.100000 -12.757459251 4.381001611 6.510105475 1 0 0 # st
713 1 2 2.100000 -12.850124832 1.434062862 6.503672592 1 0 0 # st
714 1 3 -1.050000 -12.564296687 4.305945702 8.128441816 1 0 0 # ob
@ -756,27 +756,27 @@ Atoms # full
718 1 3 -1.050000 -12.551326715 2.898545115 5.896222036 1 0 0 # ob
719 1 3 -1.050000 -11.682705231 0.393267726 6.134239507 1 0 0 # ob
720 1 5 0.425000 3.984553539 2.599883160 7.995024441 0 0 0 # ho
721 1 1 1.575000 -9.430111193 1.315464043 9.189872068 1 0 0 # ao
722 1 2 2.100000 -5.218039044 9.067732250 -6.523590700 1 0 1 # st
723 1 2 2.100000 -5.181708225 3.048848378 -6.517157818 1 0 1 # st
724 1 3 -1.050000 -5.467536370 0.176965538 -8.141927041 1 0 1 # ob
725 1 3 -1.050000 -5.028197386 2.921349398 -8.139170101 1 0 1 # ob
726 1 4 -0.950000 -7.627936701 1.889886595 -8.209932150 1 0 1 # oh
727 1 3 -1.050000 -8.953204789 3.605171499 -5.905112111 1 0 1 # ob
728 1 3 -1.050000 -5.480506342 1.584366125 -5.909707262 1 0 1 # ob
729 1 3 -1.050000 -6.349127826 4.089643514 -6.147724732 1 0 1 # ob
730 1 5 0.425000 -6.536386443 1.883028080 -8.008509666 1 0 1 # ho
731 1 1 1.575000 -6.821943888 5.798375353 9.189872068 1 0 0 # ao
732 1 2 2.100000 -7.826206349 4.584820940 -6.523590700 1 0 1 # st
733 1 2 2.100000 -7.733540767 7.531759689 -6.517157818 1 0 1 # st
734 1 3 -1.050000 -8.019368913 4.659876849 -8.141927041 1 0 1 # ob
735 1 3 -1.050000 -7.580029929 7.404260709 -8.139170101 1 0 1 # ob
736 1 4 -0.950000 -5.019769396 6.372797905 -8.209932150 1 0 1 # oh
737 1 3 -1.050000 -6.345037484 8.088082810 -5.905112111 1 0 1 # ob
738 1 3 -1.050000 -8.032338885 6.067277436 -5.909707262 1 0 1 # ob
739 1 3 -1.050000 -8.900960369 8.572554825 -6.147724732 1 0 1 # ob
740 1 5 0.425000 -3.928219138 6.365939391 -8.008509666 1 0 1 # ho
741 1 1 1.575000 -9.387432307 7.286701985 9.189872068 1 0 0 # ao
721 1 1 1.575000 -6.036233445 1.679120566 -9.189871776 1 0 1 # ao
722 1 2 2.100000 -5.218039044 9.067732250 -6.510105182 1 0 1 # st
723 1 2 2.100000 -5.181708225 3.048848378 -6.503672300 1 0 1 # st
724 1 3 -1.050000 -5.467536370 0.176965538 -8.128441523 1 0 1 # ob
725 1 3 -1.050000 -5.028197386 2.921349398 -8.125684583 1 0 1 # ob
726 1 4 -0.950000 -7.627936701 1.889886595 -8.196446632 1 0 1 # oh
727 1 3 -1.050000 -8.953204789 3.605171499 -5.891626593 1 0 1 # ob
728 1 3 -1.050000 -5.480506342 1.584366125 -5.896221744 1 0 1 # ob
729 1 3 -1.050000 -6.349127826 4.089643514 -6.134239214 1 0 1 # ob
730 1 5 0.425000 -6.536386443 1.883028080 -7.995024148 1 0 1 # ho
731 1 1 1.575000 -3.428066140 6.162031876 -9.189871776 1 0 1 # ao
732 1 2 2.100000 -7.826206349 4.584820940 -6.510105182 1 0 1 # st
733 1 2 2.100000 -7.733540767 7.531759689 -6.503672300 1 0 1 # st
734 1 3 -1.050000 -8.019368913 4.659876849 -8.128441523 1 0 1 # ob
735 1 3 -1.050000 -7.580029929 7.404260709 -8.125684583 1 0 1 # ob
736 1 4 -0.950000 -5.019769396 6.372797905 -8.196446632 1 0 1 # oh
737 1 3 -1.050000 -6.345037484 8.088082810 -5.891626593 1 0 1 # ob
738 1 3 -1.050000 -8.032338885 6.067277436 -5.896221744 1 0 1 # ob
739 1 3 -1.050000 -8.900960369 8.572554825 -6.134239214 1 0 1 # ob
740 1 5 0.425000 -3.928219138 6.365939391 -7.995024148 1 0 1 # ho
741 1 1 1.575000 -5.993554559 7.650358508 -9.189871776 1 0 1 # ao
742 1 2 2.100000 -10.205626708 -0.101909699 6.510105475 1 0 0 # st
743 1 2 2.100000 -10.241957528 5.916974173 6.503672592 1 0 0 # st
744 1 3 -1.050000 -9.956129382 8.788857013 8.128441816 1 0 0 # ob
@ -786,7 +786,7 @@ Atoms # full
748 1 3 -1.050000 -9.943159410 7.381456426 5.896222036 1 0 0 # ob
749 1 3 -1.050000 -9.074537926 4.876179037 6.134239507 1 0 0 # ob
750 1 5 0.425000 -8.887279309 7.082794471 7.995024441 1 0 0 # ho
751 1 1 1.575000 -11.995599612 2.803790675 9.189872068 1 0 0 # ao
751 1 1 1.575000 -8.601721864 3.167447198 -9.189871776 1 0 1 # ao
752 1 2 2.100000 -7.597459403 4.381001611 6.510105475 1 0 0 # st
753 1 2 2.100000 -7.690124985 1.434062862 6.503672592 1 0 0 # st
754 1 3 -1.050000 -7.404296839 4.305945702 8.128441816 1 0 0 # ob
@ -796,27 +796,27 @@ Atoms # full
758 1 3 -1.050000 -7.391326867 2.898545115 5.896222036 1 0 0 # ob
759 1 3 -1.050000 -6.522705383 0.393267726 6.134239507 1 0 0 # ob
760 1 5 0.425000 -11.495446614 2.599883160 7.995024441 1 0 0 # ho
761 1 1 1.575000 -4.270111345 1.315464043 9.189872068 1 0 0 # ao
762 1 2 2.100000 -0.058039197 9.067732250 -6.523590700 1 0 1 # st
763 1 2 2.100000 -0.021708377 3.048848378 -6.517157818 1 0 1 # st
764 1 3 -1.050000 -0.307536523 0.176965538 -8.141927041 1 0 1 # ob
765 1 3 -1.050000 0.131802461 2.921349398 -8.139170101 1 0 1 # ob
766 1 4 -0.950000 -2.467936853 1.889886595 -8.209932150 1 0 1 # oh
767 1 3 -1.050000 -3.793204941 3.605171499 -5.905112111 1 0 1 # ob
768 1 3 -1.050000 -0.320506495 1.584366125 -5.909707262 1 0 1 # ob
769 1 3 -1.050000 -1.189127979 4.089643514 -6.147724732 1 0 1 # ob
770 1 5 0.425000 -1.376386596 1.883028080 -8.008509666 1 0 1 # ho
771 1 1 1.575000 -1.661944041 5.798375353 9.189872068 1 0 0 # ao
772 1 2 2.100000 -2.666206502 4.584820940 -6.523590700 1 0 1 # st
773 1 2 2.100000 -2.573540920 7.531759689 -6.517157818 1 0 1 # st
774 1 3 -1.050000 -2.859369065 4.659876849 -8.141927041 1 0 1 # ob
775 1 3 -1.050000 -2.420030081 7.404260709 -8.139170101 1 0 1 # ob
776 1 4 -0.950000 0.140230451 6.372797905 -8.209932150 1 0 1 # oh
777 1 3 -1.050000 -1.185037637 8.088082810 -5.905112111 1 0 1 # ob
778 1 3 -1.050000 -2.872339037 6.067277436 -5.909707262 1 0 1 # ob
779 1 3 -1.050000 -3.740960522 8.572554825 -6.147724732 1 0 1 # ob
780 1 5 0.425000 1.231780709 6.365939391 -8.008509666 1 0 1 # ho
781 1 1 1.575000 -4.227432460 7.286701985 9.189872068 1 0 0 # ao
761 1 1 1.575000 -0.876233597 1.679120566 -9.189871776 1 0 1 # ao
762 1 2 2.100000 -0.058039197 9.067732250 -6.510105182 1 0 1 # st
763 1 2 2.100000 -0.021708377 3.048848378 -6.503672300 1 0 1 # st
764 1 3 -1.050000 -0.307536523 0.176965538 -8.128441523 1 0 1 # ob
765 1 3 -1.050000 0.131802461 2.921349398 -8.125684583 1 0 1 # ob
766 1 4 -0.950000 -2.467936853 1.889886595 -8.196446632 1 0 1 # oh
767 1 3 -1.050000 -3.793204941 3.605171499 -5.891626593 1 0 1 # ob
768 1 3 -1.050000 -0.320506495 1.584366125 -5.896221744 1 0 1 # ob
769 1 3 -1.050000 -1.189127979 4.089643514 -6.134239214 1 0 1 # ob
770 1 5 0.425000 -1.376386596 1.883028080 -7.995024148 1 0 1 # ho
771 1 1 1.575000 1.731933707 6.162031876 -9.189871776 1 0 1 # ao
772 1 2 2.100000 -2.666206502 4.584820940 -6.510105182 1 0 1 # st
773 1 2 2.100000 -2.573540920 7.531759689 -6.503672300 1 0 1 # st
774 1 3 -1.050000 -2.859369065 4.659876849 -8.128441523 1 0 1 # ob
775 1 3 -1.050000 -2.420030081 7.404260709 -8.125684583 1 0 1 # ob
776 1 4 -0.950000 0.140230451 6.372797905 -8.196446632 1 0 1 # oh
777 1 3 -1.050000 -1.185037637 8.088082810 -5.891626593 1 0 1 # ob
778 1 3 -1.050000 -2.872339037 6.067277436 -5.896221744 1 0 1 # ob
779 1 3 -1.050000 -3.740960522 8.572554825 -6.134239214 1 0 1 # ob
780 1 5 0.425000 1.231780709 6.365939391 -7.995024148 1 0 1 # ho
781 1 1 1.575000 -0.833554712 7.650358508 -9.189871776 1 0 1 # ao
782 1 2 2.100000 -5.045626860 -0.101909699 6.510105475 1 0 0 # st
783 1 2 2.100000 -5.081957680 5.916974173 6.503672592 1 0 0 # st
784 1 3 -1.050000 -4.796129535 8.788857013 8.128441816 1 0 0 # ob
@ -826,7 +826,7 @@ Atoms # full
788 1 3 -1.050000 -4.783159563 7.381456426 5.896222036 1 0 0 # ob
789 1 3 -1.050000 -3.914538079 4.876179037 6.134239507 1 0 0 # ob
790 1 5 0.425000 -3.727279462 7.082794471 7.995024441 1 0 0 # ho
791 1 1 1.575000 -6.835599765 2.803790675 9.189872068 1 0 0 # ao
791 1 1 1.575000 -3.441722017 3.167447198 -9.189871776 1 0 1 # ao
792 1 2 2.100000 -2.437459556 4.381001611 6.510105475 1 0 0 # st
793 1 2 2.100000 -2.530125137 1.434062862 6.503672592 1 0 0 # st
794 1 3 -1.050000 -2.244296992 4.305945702 8.128441816 1 0 0 # ob
@ -836,27 +836,27 @@ Atoms # full
798 1 3 -1.050000 -2.231327020 2.898545115 5.896222036 1 0 0 # ob
799 1 3 -1.050000 -1.362705536 0.393267726 6.134239507 1 0 0 # ob
800 1 5 0.425000 -6.335446766 2.599883160 7.995024441 1 0 0 # ho
801 1 1 1.575000 0.946223874 10.281286664 9.189872068 0 0 0 # ao
802 1 2 2.100000 4.932957348 -17.829737203 -6.523590700 0 1 1 # st
803 1 2 2.100000 5.194626842 12.014671000 -6.517157818 0 0 1 # st
804 1 3 -1.050000 4.908798697 9.142788159 -8.141927041 0 0 1 # ob
805 1 3 -1.050000 5.348137681 11.887172019 -8.139170101 0 0 1 # ob
806 1 4 -0.950000 2.748398366 10.855709216 -8.209932150 0 0 1 # oh
807 1 3 -1.050000 1.423130278 12.570994121 -5.905112111 0 0 1 # ob
808 1 3 -1.050000 4.895828725 10.550188747 -5.909707262 0 0 1 # ob
809 1 3 -1.050000 4.027207241 13.055466135 -6.147724732 0 0 1 # ob
810 1 5 0.425000 3.839948624 10.848850702 -8.008509666 0 0 1 # ho
811 1 1 1.575000 3.554391179 14.764197975 9.189872068 0 0 0 # ao
812 1 2 2.100000 2.550128718 13.550643561 -6.523590700 0 0 1 # st
813 1 2 2.100000 2.642794300 16.497582311 -6.517157818 0 0 1 # st
814 1 3 -1.050000 2.356966154 13.625699470 -8.141927041 0 0 1 # ob
815 1 3 -1.050000 2.796305138 16.370083330 -8.139170101 0 0 1 # ob
816 1 4 -0.950000 5.356565671 15.338620527 -8.209932150 0 0 1 # oh
817 1 3 -1.050000 4.031297583 17.053905432 -5.905112111 0 0 1 # ob
818 1 3 -1.050000 2.343996182 15.033100058 -5.909707262 0 0 1 # ob
819 1 3 -1.050000 1.475374698 17.538377446 -6.147724732 0 0 1 # ob
820 1 5 0.425000 6.448115929 15.331762013 -8.008509666 0 0 1 # ho
821 1 1 1.575000 0.988902760 16.252524607 9.189872068 0 0 0 # ao
801 1 1 1.575000 4.340101622 10.644943187 -9.189871776 0 0 1 # ao
802 1 2 2.100000 4.932957348 -17.829737203 -6.510105182 0 1 1 # st
803 1 2 2.100000 5.194626842 12.014671000 -6.503672300 0 0 1 # st
804 1 3 -1.050000 4.908798697 9.142788159 -8.128441523 0 0 1 # ob
805 1 3 -1.050000 5.348137681 11.887172019 -8.125684583 0 0 1 # ob
806 1 4 -0.950000 2.748398366 10.855709216 -8.196446632 0 0 1 # oh
807 1 3 -1.050000 1.423130278 12.570994121 -5.891626593 0 0 1 # ob
808 1 3 -1.050000 4.895828725 10.550188747 -5.896221744 0 0 1 # ob
809 1 3 -1.050000 4.027207241 13.055466135 -6.134239214 0 0 1 # ob
810 1 5 0.425000 3.839948624 10.848850702 -7.995024148 0 0 1 # ho
811 1 1 1.575000 6.948268927 15.127854498 -9.189871776 0 0 1 # ao
812 1 2 2.100000 2.550128718 13.550643561 -6.510105182 0 0 1 # st
813 1 2 2.100000 2.642794300 16.497582311 -6.503672300 0 0 1 # st
814 1 3 -1.050000 2.356966154 13.625699470 -8.128441523 0 0 1 # ob
815 1 3 -1.050000 2.796305138 16.370083330 -8.125684583 0 0 1 # ob
816 1 4 -0.950000 5.356565671 15.338620527 -8.196446632 0 0 1 # oh
817 1 3 -1.050000 4.031297583 17.053905432 -5.891626593 0 0 1 # ob
818 1 3 -1.050000 2.343996182 15.033100058 -5.896221744 0 0 1 # ob
819 1 3 -1.050000 1.475374698 17.538377446 -6.134239214 0 0 1 # ob
820 1 5 0.425000 6.448115929 15.331762013 -7.995024148 0 0 1 # ho
821 1 1 1.575000 4.382780508 16.616181130 -9.189871776 0 0 1 # ao
822 1 2 2.100000 0.170708359 8.863912922 6.510105475 0 0 0 # st
823 1 2 2.100000 0.134377539 14.882796794 6.503672592 0 0 0 # st
824 1 3 -1.050000 0.194867010 -18.108612440 8.128441816 0 1 0 # ob
@ -866,7 +866,7 @@ Atoms # full
828 1 3 -1.050000 0.433175657 16.347279047 5.896222036 0 0 0 # ob
829 1 3 -1.050000 1.301797141 13.842001659 6.134239507 0 0 0 # ob
830 1 5 0.425000 1.489055758 16.048617092 7.995024441 0 0 0 # ho
831 1 1 1.575000 -1.619264545 11.769613296 9.189872068 0 0 0 # ao
831 1 1 1.575000 1.774613203 12.133269819 -9.189871776 0 0 1 # ao
832 1 2 2.100000 2.778875664 13.346824233 6.510105475 0 0 0 # st
833 1 2 2.100000 2.686210082 10.399885483 6.503672592 0 0 0 # st
834 1 3 -1.050000 2.972038228 13.271768324 8.128441816 0 0 0 # ob
@ -876,27 +876,27 @@ Atoms # full
838 1 3 -1.050000 2.985008200 11.864367737 5.896222036 0 0 0 # ob
839 1 3 -1.050000 3.853629684 9.359090348 6.134239507 0 0 0 # ob
840 1 5 0.425000 -1.119111547 11.565705782 7.995024441 0 0 0 # ho
841 1 1 1.575000 6.106223722 10.281286664 9.189872068 0 0 0 # ao
842 1 2 2.100000 -10.547042805 -17.829737203 -6.523590700 1 1 1 # st
843 1 2 2.100000 -10.285373310 12.014671000 -6.517157818 1 0 1 # st
844 1 3 -1.050000 10.068798544 9.142788159 -8.141927041 0 0 1 # ob
845 1 3 -1.050000 -10.131862472 11.887172019 -8.139170101 1 0 1 # ob
846 1 4 -0.950000 7.908398214 10.855709216 -8.209932150 0 0 1 # oh
847 1 3 -1.050000 6.583130126 12.570994121 -5.905112111 0 0 1 # ob
848 1 3 -1.050000 -10.584171428 10.550188747 -5.909707262 1 0 1 # ob
849 1 3 -1.050000 9.187207088 13.055466135 -6.147724732 0 0 1 # ob
850 1 5 0.425000 8.999948471 10.848850702 -8.008509666 0 0 1 # ho
851 1 1 1.575000 -11.925608974 14.764197975 9.189872068 1 0 0 # ao
852 1 2 2.100000 7.710128565 13.550643561 -6.523590700 0 0 1 # st
853 1 2 2.100000 7.802794147 16.497582311 -6.517157818 0 0 1 # st
854 1 3 -1.050000 7.516966002 13.625699470 -8.141927041 0 0 1 # ob
855 1 3 -1.050000 7.956304986 16.370083330 -8.139170101 0 0 1 # ob
856 1 4 -0.950000 -10.123434482 15.338620527 -8.209932150 1 0 1 # oh
857 1 3 -1.050000 9.191297430 17.053905432 -5.905112111 0 0 1 # ob
858 1 3 -1.050000 7.503996030 15.033100058 -5.909707262 0 0 1 # ob
859 1 3 -1.050000 6.635374545 17.538377446 -6.147724732 0 0 1 # ob
860 1 5 0.425000 -9.031884224 15.331762013 -8.008509666 1 0 1 # ho
861 1 1 1.575000 6.148902607 16.252524607 9.189872068 0 0 0 # ao
841 1 1 1.575000 9.500101470 10.644943187 -9.189871776 0 0 1 # ao
842 1 2 2.100000 -10.547042805 -17.829737203 -6.510105182 1 1 1 # st
843 1 2 2.100000 -10.285373310 12.014671000 -6.503672300 1 0 1 # st
844 1 3 -1.050000 10.068798544 9.142788159 -8.128441523 0 0 1 # ob
845 1 3 -1.050000 -10.131862472 11.887172019 -8.125684583 1 0 1 # ob
846 1 4 -0.950000 7.908398214 10.855709216 -8.196446632 0 0 1 # oh
847 1 3 -1.050000 6.583130126 12.570994121 -5.891626593 0 0 1 # ob
848 1 3 -1.050000 -10.584171428 10.550188747 -5.896221744 1 0 1 # ob
849 1 3 -1.050000 9.187207088 13.055466135 -6.134239214 0 0 1 # ob
850 1 5 0.425000 8.999948471 10.848850702 -7.995024148 0 0 1 # ho
851 1 1 1.575000 -8.531731226 15.127854498 -9.189871776 1 0 1 # ao
852 1 2 2.100000 7.710128565 13.550643561 -6.510105182 0 0 1 # st
853 1 2 2.100000 7.802794147 16.497582311 -6.503672300 0 0 1 # st
854 1 3 -1.050000 7.516966002 13.625699470 -8.128441523 0 0 1 # ob
855 1 3 -1.050000 7.956304986 16.370083330 -8.125684583 0 0 1 # ob
856 1 4 -0.950000 -10.123434482 15.338620527 -8.196446632 1 0 1 # oh
857 1 3 -1.050000 9.191297430 17.053905432 -5.891626593 0 0 1 # ob
858 1 3 -1.050000 7.503996030 15.033100058 -5.896221744 0 0 1 # ob
859 1 3 -1.050000 6.635374545 17.538377446 -6.134239214 0 0 1 # ob
860 1 5 0.425000 -9.031884224 15.331762013 -7.995024148 1 0 1 # ho
861 1 1 1.575000 9.542780355 16.616181130 -9.189871776 0 0 1 # ao
862 1 2 2.100000 5.330708207 8.863912922 6.510105475 0 0 0 # st
863 1 2 2.100000 5.294377387 14.882796794 6.503672592 0 0 0 # st
864 1 3 -1.050000 5.354866857 -18.108612440 8.128441816 0 1 0 # ob
@ -906,7 +906,7 @@ Atoms # full
868 1 3 -1.050000 5.593175504 16.347279047 5.896222036 0 0 0 # ob
869 1 3 -1.050000 6.461796988 13.842001659 6.134239507 0 0 0 # ob
870 1 5 0.425000 6.649055605 16.048617092 7.995024441 0 0 0 # ho
871 1 1 1.575000 3.540735302 11.769613296 9.189872068 0 0 0 # ao
871 1 1 1.575000 6.934613050 12.133269819 -9.189871776 0 0 1 # ao
872 1 2 2.100000 -12.701124489 13.346824233 6.510105475 1 0 0 # st
873 1 2 2.100000 -12.793790070 10.399885483 6.503672592 1 0 0 # st
874 1 3 -1.050000 -12.507961925 13.271768324 8.128441816 1 0 0 # ob
@ -916,27 +916,27 @@ Atoms # full
878 1 3 -1.050000 -12.494991953 11.864367737 5.896222036 1 0 0 # ob
879 1 3 -1.050000 -11.626370469 9.359090348 6.134239507 1 0 0 # ob
880 1 5 0.425000 4.040888301 11.565705782 7.995024441 0 0 0 # ho
881 1 1 1.575000 -9.373776431 10.281286664 9.189872068 1 0 0 # ao
882 1 2 2.100000 -5.387042958 -17.829737203 -6.523590700 1 1 1 # st
883 1 2 2.100000 -5.125373463 12.014671000 -6.517157818 1 0 1 # st
884 1 3 -1.050000 -5.411201608 9.142788159 -8.141927041 1 0 1 # ob
885 1 3 -1.050000 -4.971862624 11.887172019 -8.139170101 1 0 1 # ob
886 1 4 -0.950000 -7.571601939 10.855709216 -8.209932150 1 0 1 # oh
887 1 3 -1.050000 -8.896870027 12.570994121 -5.905112111 1 0 1 # ob
888 1 3 -1.050000 -5.424171580 10.550188747 -5.909707262 1 0 1 # ob
889 1 3 -1.050000 -6.292793064 13.055466135 -6.147724732 1 0 1 # ob
890 1 5 0.425000 -6.480051681 10.848850702 -8.008509666 1 0 1 # ho
891 1 1 1.575000 -6.765609126 14.764197975 9.189872068 1 0 0 # ao
892 1 2 2.100000 -7.769871587 13.550643561 -6.523590700 1 0 1 # st
893 1 2 2.100000 -7.677206006 16.497582311 -6.517157818 1 0 1 # st
894 1 3 -1.050000 -7.963034151 13.625699470 -8.141927041 1 0 1 # ob
895 1 3 -1.050000 -7.523695167 16.370083330 -8.139170101 1 0 1 # ob
896 1 4 -0.950000 -4.963434634 15.338620527 -8.209932150 1 0 1 # oh
897 1 3 -1.050000 -6.288702722 17.053905432 -5.905112111 1 0 1 # ob
898 1 3 -1.050000 -7.976004123 15.033100058 -5.909707262 1 0 1 # ob
899 1 3 -1.050000 -8.844625607 17.538377446 -6.147724732 1 0 1 # ob
900 1 5 0.425000 -3.871884377 15.331762013 -8.008509666 1 0 1 # ho
901 1 1 1.575000 -9.331097546 16.252524607 9.189872068 1 0 0 # ao
881 1 1 1.575000 -5.979898683 10.644943187 -9.189871776 1 0 1 # ao
882 1 2 2.100000 -5.387042958 -17.829737203 -6.510105182 1 1 1 # st
883 1 2 2.100000 -5.125373463 12.014671000 -6.503672300 1 0 1 # st
884 1 3 -1.050000 -5.411201608 9.142788159 -8.128441523 1 0 1 # ob
885 1 3 -1.050000 -4.971862624 11.887172019 -8.125684583 1 0 1 # ob
886 1 4 -0.950000 -7.571601939 10.855709216 -8.196446632 1 0 1 # oh
887 1 3 -1.050000 -8.896870027 12.570994121 -5.891626593 1 0 1 # ob
888 1 3 -1.050000 -5.424171580 10.550188747 -5.896221744 1 0 1 # ob
889 1 3 -1.050000 -6.292793064 13.055466135 -6.134239214 1 0 1 # ob
890 1 5 0.425000 -6.480051681 10.848850702 -7.995024148 1 0 1 # ho
891 1 1 1.575000 -3.371731378 15.127854498 -9.189871776 1 0 1 # ao
892 1 2 2.100000 -7.769871587 13.550643561 -6.510105182 1 0 1 # st
893 1 2 2.100000 -7.677206006 16.497582311 -6.503672300 1 0 1 # st
894 1 3 -1.050000 -7.963034151 13.625699470 -8.128441523 1 0 1 # ob
895 1 3 -1.050000 -7.523695167 16.370083330 -8.125684583 1 0 1 # ob
896 1 4 -0.950000 -4.963434634 15.338620527 -8.196446632 1 0 1 # oh
897 1 3 -1.050000 -6.288702722 17.053905432 -5.891626593 1 0 1 # ob
898 1 3 -1.050000 -7.976004123 15.033100058 -5.896221744 1 0 1 # ob
899 1 3 -1.050000 -8.844625607 17.538377446 -6.134239214 1 0 1 # ob
900 1 5 0.425000 -3.871884377 15.331762013 -7.995024148 1 0 1 # ho
901 1 1 1.575000 -5.937219798 16.616181130 -9.189871776 1 0 1 # ao
902 1 2 2.100000 -10.149291946 8.863912922 6.510105475 1 0 0 # st
903 1 2 2.100000 -10.185622766 14.882796794 6.503672592 1 0 0 # st
904 1 3 -1.050000 -10.125133295 -18.108612440 8.128441816 1 1 0 # ob
@ -946,7 +946,7 @@ Atoms # full
908 1 3 -1.050000 -9.886824648 16.347279047 5.896222036 1 0 0 # ob
909 1 3 -1.050000 -9.018203164 13.842001659 6.134239507 1 0 0 # ob
910 1 5 0.425000 -8.830944547 16.048617092 7.995024441 1 0 0 # ho
911 1 1 1.575000 -11.939264850 11.769613296 9.189872068 1 0 0 # ao
911 1 1 1.575000 -8.545387102 12.133269819 -9.189871776 1 0 1 # ao
912 1 2 2.100000 -7.541124641 13.346824233 6.510105475 1 0 0 # st
913 1 2 2.100000 -7.633790223 10.399885483 6.503672592 1 0 0 # st
914 1 3 -1.050000 -7.347962077 13.271768324 8.128441816 1 0 0 # ob
@ -956,27 +956,27 @@ Atoms # full
918 1 3 -1.050000 -7.334992106 11.864367737 5.896222036 1 0 0 # ob
919 1 3 -1.050000 -6.466370621 9.359090348 6.134239507 1 0 0 # ob
920 1 5 0.425000 -11.439111852 11.565705782 7.995024441 1 0 0 # ho
921 1 1 1.575000 -4.213776583 10.281286664 9.189872068 1 0 0 # ao
922 1 2 2.100000 -0.227043110 -17.829737203 -6.523590700 1 1 1 # st
923 1 2 2.100000 0.034626385 12.014671000 -6.517157818 1 0 1 # st
924 1 3 -1.050000 -0.251201761 9.142788159 -8.141927041 1 0 1 # ob
925 1 3 -1.050000 0.188137223 11.887172019 -8.139170101 1 0 1 # ob
926 1 4 -0.950000 -2.411602091 10.855709216 -8.209932150 1 0 1 # oh
927 1 3 -1.050000 -3.736870180 12.570994121 -5.905112111 1 0 1 # ob
928 1 3 -1.050000 -0.264171733 10.550188747 -5.909707262 1 0 1 # ob
929 1 3 -1.050000 -1.132793217 13.055466135 -6.147724732 1 0 1 # ob
930 1 5 0.425000 -1.320051834 10.848850702 -8.008509666 1 0 1 # ho
931 1 1 1.575000 -1.605609279 14.764197975 9.189872068 1 0 0 # ao
932 1 2 2.100000 -2.609871740 13.550643561 -6.523590700 1 0 1 # st
933 1 2 2.100000 -2.517206158 16.497582311 -6.517157818 1 0 1 # st
934 1 3 -1.050000 -2.803034304 13.625699470 -8.141927041 1 0 1 # ob
935 1 3 -1.050000 -2.363695320 16.370083330 -8.139170101 1 0 1 # ob
936 1 4 -0.950000 0.196565213 15.338620527 -8.209932150 1 0 1 # oh
937 1 3 -1.050000 -1.128702875 17.053905432 -5.905112111 1 0 1 # ob
938 1 3 -1.050000 -2.816004275 15.033100058 -5.909707262 1 0 1 # ob
939 1 3 -1.050000 -3.684625760 17.538377446 -6.147724732 1 0 1 # ob
940 1 5 0.425000 1.288115471 15.331762013 -8.008509666 1 0 1 # ho
941 1 1 1.575000 -4.171097698 16.252524607 9.189872068 1 0 0 # ao
921 1 1 1.575000 -0.819898835 10.644943187 -9.189871776 1 0 1 # ao
922 1 2 2.100000 -0.227043110 -17.829737203 -6.510105182 1 1 1 # st
923 1 2 2.100000 0.034626385 12.014671000 -6.503672300 1 0 1 # st
924 1 3 -1.050000 -0.251201761 9.142788159 -8.128441523 1 0 1 # ob
925 1 3 -1.050000 0.188137223 11.887172019 -8.125684583 1 0 1 # ob
926 1 4 -0.950000 -2.411602091 10.855709216 -8.196446632 1 0 1 # oh
927 1 3 -1.050000 -3.736870180 12.570994121 -5.891626593 1 0 1 # ob
928 1 3 -1.050000 -0.264171733 10.550188747 -5.896221744 1 0 1 # ob
929 1 3 -1.050000 -1.132793217 13.055466135 -6.134239214 1 0 1 # ob
930 1 5 0.425000 -1.320051834 10.848850702 -7.995024148 1 0 1 # ho
931 1 1 1.575000 1.788268469 15.127854498 -9.189871776 1 0 1 # ao
932 1 2 2.100000 -2.609871740 13.550643561 -6.510105182 1 0 1 # st
933 1 2 2.100000 -2.517206158 16.497582311 -6.503672300 1 0 1 # st
934 1 3 -1.050000 -2.803034304 13.625699470 -8.128441523 1 0 1 # ob
935 1 3 -1.050000 -2.363695320 16.370083330 -8.125684583 1 0 1 # ob
936 1 4 -0.950000 0.196565213 15.338620527 -8.196446632 1 0 1 # oh
937 1 3 -1.050000 -1.128702875 17.053905432 -5.891626593 1 0 1 # ob
938 1 3 -1.050000 -2.816004275 15.033100058 -5.896221744 1 0 1 # ob
939 1 3 -1.050000 -3.684625760 17.538377446 -6.134239214 1 0 1 # ob
940 1 5 0.425000 1.288115471 15.331762013 -7.995024148 1 0 1 # ho
941 1 1 1.575000 -0.777219950 16.616181130 -9.189871776 1 0 1 # ao
942 1 2 2.100000 -4.989292099 8.863912922 6.510105475 1 0 0 # st
943 1 2 2.100000 -5.025622918 14.882796794 6.503672592 1 0 0 # st
944 1 3 -1.050000 -4.965133448 -18.108612440 8.128441816 1 1 0 # ob
@ -986,7 +986,7 @@ Atoms # full
948 1 3 -1.050000 -4.726824801 16.347279047 5.896222036 1 0 0 # ob
949 1 3 -1.050000 -3.858203317 13.842001659 6.134239507 1 0 0 # ob
950 1 5 0.425000 -3.670944700 16.048617092 7.995024441 1 0 0 # ho
951 1 1 1.575000 -6.779265003 11.769613296 9.189872068 1 0 0 # ao
951 1 1 1.575000 -3.385387255 12.133269819 -9.189871776 1 0 1 # ao
952 1 2 2.100000 -2.381124794 13.346824233 6.510105475 1 0 0 # st
953 1 2 2.100000 -2.473790376 10.399885483 6.503672592 1 0 0 # st
954 1 3 -1.050000 -2.187962230 13.271768324 8.128441816 1 0 0 # ob
@ -996,27 +996,27 @@ Atoms # full
958 1 3 -1.050000 -2.174992258 11.864367737 5.896222036 1 0 0 # ob
959 1 3 -1.050000 -1.306370774 9.359090348 6.134239507 1 0 0 # ob
960 1 5 0.425000 -6.279112005 11.565705782 7.995024441 1 0 0 # ho
961 1 1 1.575000 0.777219961 -16.616182789 9.189872068 0 1 0 # ao
962 1 2 2.100000 4.989292109 -8.863914582 -6.523590700 0 1 1 # st
963 1 2 2.100000 5.025622929 -14.882798454 -6.517157818 0 1 1 # st
964 1 3 -1.050000 4.739794784 -17.754681294 -8.141927041 0 1 1 # ob
965 1 3 -1.050000 5.179133768 -15.010297434 -8.139170101 0 1 1 # ob
966 1 4 -0.950000 2.579394453 -16.041760237 -8.209932150 0 1 1 # oh
967 1 3 -1.050000 1.254126365 -14.326475333 -5.905112111 0 1 1 # ob
968 1 3 -1.050000 4.726824812 -16.347280707 -5.909707262 0 1 1 # ob
969 1 3 -1.050000 3.858203328 -13.842003318 -6.147724732 0 1 1 # ob
970 1 5 0.425000 3.670944711 -16.048618752 -8.008509666 0 1 1 # ho
971 1 1 1.575000 3.385387266 -12.133271479 9.189872068 0 1 0 # ao
972 1 2 2.100000 2.381124805 -13.346825892 -6.523590700 0 1 1 # st
973 1 2 2.100000 2.473790386 -10.399887143 -6.517157818 0 1 1 # st
974 1 3 -1.050000 2.187962241 -13.271769983 -8.141927041 0 1 1 # ob
975 1 3 -1.050000 2.627301225 -10.527386123 -8.139170101 0 1 1 # ob
976 1 4 -0.950000 5.187561758 -11.558848927 -8.209932150 0 1 1 # oh
977 1 3 -1.050000 3.862293670 -9.843564022 -5.905112111 0 1 1 # ob
978 1 3 -1.050000 2.174992269 -11.864369396 -5.909707262 0 1 1 # ob
979 1 3 -1.050000 1.306370785 -9.359092007 -6.147724732 0 1 1 # ob
980 1 5 0.425000 6.279112015 -11.565707441 -8.008509666 0 1 1 # ho
981 1 1 1.575000 0.819898846 -10.644944847 9.189872068 0 1 0 # ao
961 1 1 1.575000 4.171097709 -16.252526266 -9.189871776 0 1 1 # ao
962 1 2 2.100000 4.989292109 -8.863914582 -6.510105182 0 1 1 # st
963 1 2 2.100000 5.025622929 -14.882798454 -6.503672300 0 1 1 # st
964 1 3 -1.050000 4.739794784 -17.754681294 -8.128441523 0 1 1 # ob
965 1 3 -1.050000 5.179133768 -15.010297434 -8.125684583 0 1 1 # ob
966 1 4 -0.950000 2.579394453 -16.041760237 -8.196446632 0 1 1 # oh
967 1 3 -1.050000 1.254126365 -14.326475333 -5.891626593 0 1 1 # ob
968 1 3 -1.050000 4.726824812 -16.347280707 -5.896221744 0 1 1 # ob
969 1 3 -1.050000 3.858203328 -13.842003318 -6.134239214 0 1 1 # ob
970 1 5 0.425000 3.670944711 -16.048618752 -7.995024148 0 1 1 # ho
971 1 1 1.575000 6.779265014 -11.769614956 -9.189871776 0 1 1 # ao
972 1 2 2.100000 2.381124805 -13.346825892 -6.510105182 0 1 1 # st
973 1 2 2.100000 2.473790386 -10.399887143 -6.503672300 0 1 1 # st
974 1 3 -1.050000 2.187962241 -13.271769983 -8.128441523 0 1 1 # ob
975 1 3 -1.050000 2.627301225 -10.527386123 -8.125684583 0 1 1 # ob
976 1 4 -0.950000 5.187561758 -11.558848927 -8.196446632 0 1 1 # oh
977 1 3 -1.050000 3.862293670 -9.843564022 -5.891626593 0 1 1 # ob
978 1 3 -1.050000 2.174992269 -11.864369396 -5.896221744 0 1 1 # ob
979 1 3 -1.050000 1.306370785 -9.359092007 -6.134239214 0 1 1 # ob
980 1 5 0.425000 6.279112015 -11.565707441 -7.995024148 0 1 1 # ho
981 1 1 1.575000 4.213776594 -10.281288324 -9.189871776 0 1 1 # ao
982 1 2 2.100000 0.001704446 -18.033556531 6.510105475 0 1 0 # st
983 1 2 2.100000 -0.034626374 -12.014672659 6.503672592 0 1 0 # st
984 1 3 -1.050000 0.251201772 -9.142789819 8.128441816 0 1 0 # ob
@ -1026,7 +1026,7 @@ Atoms # full
988 1 3 -1.050000 0.264171744 -10.550190406 5.896222036 0 1 0 # ob
989 1 3 -1.050000 1.132793228 -13.055467795 6.134239507 0 1 0 # ob
990 1 5 0.425000 1.320051845 -10.848852361 7.995024441 0 1 0 # ho
991 1 1 1.575000 -1.788268458 -15.127856157 9.189872068 0 1 0 # ao
991 1 1 1.575000 1.605609290 -14.764199634 -9.189871776 0 1 1 # ao
992 1 2 2.100000 2.609871751 -13.550645221 6.510105475 0 1 0 # st
993 1 2 2.100000 2.517206169 -16.497583970 6.503672592 0 1 0 # st
994 1 3 -1.050000 2.803034315 -13.625701130 8.128441816 0 1 0 # ob
@ -1036,27 +1036,27 @@ Atoms # full
998 1 3 -1.050000 2.816004286 -15.033101717 5.896222036 0 1 0 # ob
999 1 3 -1.050000 3.684625771 -17.538379106 6.134239507 0 1 0 # ob
1000 1 5 0.425000 -1.288115460 -15.331763672 7.995024441 0 1 0 # ho
1001 1 1 1.575000 5.937219808 -16.616182789 9.189872068 0 1 0 # ao
1002 1 2 2.100000 -10.490708043 -8.863914582 -6.523590700 1 1 1 # st
1003 1 2 2.100000 -10.454377223 -14.882798454 -6.517157818 1 1 1 # st
1004 1 3 -1.050000 9.899794631 -17.754681294 -8.141927041 0 1 1 # ob
1005 1 3 -1.050000 -10.300866385 -15.010297434 -8.139170101 1 1 1 # ob
1006 1 4 -0.950000 7.739394301 -16.041760237 -8.209932150 0 1 1 # oh
1007 1 3 -1.050000 6.414126212 -14.326475333 -5.905112111 0 1 1 # ob
1008 1 3 -1.050000 -10.753175341 -16.347280707 -5.909707262 1 1 1 # ob
1009 1 3 -1.050000 9.018203175 -13.842003318 -6.147724732 0 1 1 # ob
1010 1 5 0.425000 8.830944558 -16.048618752 -8.008509666 0 1 1 # ho
1011 1 1 1.575000 -12.094612887 -12.133271479 9.189872068 1 1 0 # ao
1012 1 2 2.100000 7.541124652 -13.346825892 -6.523590700 0 1 1 # st
1013 1 2 2.100000 7.633790234 -10.399887143 -6.517157818 0 1 1 # st
1014 1 3 -1.050000 7.347962088 -13.271769983 -8.141927041 0 1 1 # ob
1015 1 3 -1.050000 7.787301072 -10.527386123 -8.139170101 0 1 1 # ob
1016 1 4 -0.950000 -10.292438395 -11.558848927 -8.209932150 1 1 1 # oh
1017 1 3 -1.050000 9.022293517 -9.843564022 -5.905112111 0 1 1 # ob
1018 1 3 -1.050000 7.334992116 -11.864369396 -5.909707262 0 1 1 # ob
1019 1 3 -1.050000 6.466370632 -9.359092007 -6.147724732 0 1 1 # ob
1020 1 5 0.425000 -9.200888137 -11.565707441 -8.008509666 1 1 1 # ho
1021 1 1 1.575000 5.979898694 -10.644944847 9.189872068 0 1 0 # ao
1001 1 1 1.575000 9.331097556 -16.252526266 -9.189871776 0 1 1 # ao
1002 1 2 2.100000 -10.490708043 -8.863914582 -6.510105182 1 1 1 # st
1003 1 2 2.100000 -10.454377223 -14.882798454 -6.503672300 1 1 1 # st
1004 1 3 -1.050000 9.899794631 -17.754681294 -8.128441523 0 1 1 # ob
1005 1 3 -1.050000 -10.300866385 -15.010297434 -8.125684583 1 1 1 # ob
1006 1 4 -0.950000 7.739394301 -16.041760237 -8.196446632 0 1 1 # oh
1007 1 3 -1.050000 6.414126212 -14.326475333 -5.891626593 0 1 1 # ob
1008 1 3 -1.050000 -10.753175341 -16.347280707 -5.896221744 1 1 1 # ob
1009 1 3 -1.050000 9.018203175 -13.842003318 -6.134239214 0 1 1 # ob
1010 1 5 0.425000 8.830944558 -16.048618752 -7.995024148 0 1 1 # ho
1011 1 1 1.575000 -8.700735139 -11.769614956 -9.189871776 1 1 1 # ao
1012 1 2 2.100000 7.541124652 -13.346825892 -6.510105182 0 1 1 # st
1013 1 2 2.100000 7.633790234 -10.399887143 -6.503672300 0 1 1 # st
1014 1 3 -1.050000 7.347962088 -13.271769983 -8.128441523 0 1 1 # ob
1015 1 3 -1.050000 7.787301072 -10.527386123 -8.125684583 0 1 1 # ob
1016 1 4 -0.950000 -10.292438395 -11.558848927 -8.196446632 1 1 1 # oh
1017 1 3 -1.050000 9.022293517 -9.843564022 -5.891626593 0 1 1 # ob
1018 1 3 -1.050000 7.334992116 -11.864369396 -5.896221744 0 1 1 # ob
1019 1 3 -1.050000 6.466370632 -9.359092007 -6.134239214 0 1 1 # ob
1020 1 5 0.425000 -9.200888137 -11.565707441 -7.995024148 1 1 1 # ho
1021 1 1 1.575000 9.373776442 -10.281288324 -9.189871776 0 1 1 # ao
1022 1 2 2.100000 5.161704293 -18.033556531 6.510105475 0 1 0 # st
1023 1 2 2.100000 5.125373474 -12.014672659 6.503672592 0 1 0 # st
1024 1 3 -1.050000 5.411201619 -9.142789819 8.128441816 0 1 0 # ob
@ -1066,7 +1066,7 @@ Atoms # full
1028 1 3 -1.050000 5.424171591 -10.550190406 5.896222036 0 1 0 # ob
1029 1 3 -1.050000 6.292793075 -13.055467795 6.134239507 0 1 0 # ob
1030 1 5 0.425000 6.480051692 -10.848852361 7.995024441 0 1 0 # ho
1031 1 1 1.575000 3.371731389 -15.127856157 9.189872068 0 1 0 # ao
1031 1 1 1.575000 6.765609137 -14.764199634 -9.189871776 0 1 1 # ao
1032 1 2 2.100000 -12.870128402 -13.550645221 6.510105475 1 1 0 # st
1033 1 2 2.100000 -12.962793984 -16.497583970 6.503672592 1 1 0 # st
1034 1 3 -1.050000 -12.676965838 -13.625701130 8.128441816 1 1 0 # ob
@ -1076,27 +1076,27 @@ Atoms # full
1038 1 3 -1.050000 -12.663995866 -15.033101717 5.896222036 1 1 0 # ob
1039 1 3 -1.050000 -11.795374382 -17.538379106 6.134239507 1 1 0 # ob
1040 1 5 0.425000 3.871884387 -15.331763672 7.995024441 0 1 0 # ho
1041 1 1 1.575000 -9.542780344 -16.616182789 9.189872068 1 1 0 # ao
1042 1 2 2.100000 -5.330708196 -8.863914582 -6.523590700 1 1 1 # st
1043 1 2 2.100000 -5.294377376 -14.882798454 -6.517157818 1 1 1 # st
1044 1 3 -1.050000 -5.580205521 -17.754681294 -8.141927041 1 1 1 # ob
1045 1 3 -1.050000 -5.140866537 -15.010297434 -8.139170101 1 1 1 # ob
1046 1 4 -0.950000 -7.740605852 -16.041760237 -8.209932150 1 1 1 # oh
1047 1 3 -1.050000 -9.065873940 -14.326475333 -5.905112111 1 1 1 # ob
1048 1 3 -1.050000 -5.593175493 -16.347280707 -5.909707262 1 1 1 # ob
1049 1 3 -1.050000 -6.461796978 -13.842003318 -6.147724732 1 1 1 # ob
1050 1 5 0.425000 -6.649055594 -16.048618752 -8.008509666 1 1 1 # ho
1051 1 1 1.575000 -6.934613039 -12.133271479 9.189872068 1 1 0 # ao
1052 1 2 2.100000 -7.938875500 -13.346825892 -6.523590700 1 1 1 # st
1053 1 2 2.100000 -7.846209919 -10.399887143 -6.517157818 1 1 1 # st
1054 1 3 -1.050000 -8.132038064 -13.271769983 -8.141927041 1 1 1 # ob
1055 1 3 -1.050000 -7.692699080 -10.527386123 -8.139170101 1 1 1 # ob
1056 1 4 -0.950000 -5.132438547 -11.558848927 -8.209932150 1 1 1 # oh
1057 1 3 -1.050000 -6.457706636 -9.843564022 -5.905112111 1 1 1 # ob
1058 1 3 -1.050000 -8.145008036 -11.864369396 -5.909707262 1 1 1 # ob
1059 1 3 -1.050000 -9.013629520 -9.359092007 -6.147724732 1 1 1 # ob
1060 1 5 0.425000 -4.040888290 -11.565707441 -8.008509666 1 1 1 # ho
1061 1 1 1.575000 -9.500101459 -10.644944847 9.189872068 1 1 0 # ao
1041 1 1 1.575000 -6.148902596 -16.252526266 -9.189871776 1 1 1 # ao
1042 1 2 2.100000 -5.330708196 -8.863914582 -6.510105182 1 1 1 # st
1043 1 2 2.100000 -5.294377376 -14.882798454 -6.503672300 1 1 1 # st
1044 1 3 -1.050000 -5.580205521 -17.754681294 -8.128441523 1 1 1 # ob
1045 1 3 -1.050000 -5.140866537 -15.010297434 -8.125684583 1 1 1 # ob
1046 1 4 -0.950000 -7.740605852 -16.041760237 -8.196446632 1 1 1 # oh
1047 1 3 -1.050000 -9.065873940 -14.326475333 -5.891626593 1 1 1 # ob
1048 1 3 -1.050000 -5.593175493 -16.347280707 -5.896221744 1 1 1 # ob
1049 1 3 -1.050000 -6.461796978 -13.842003318 -6.134239214 1 1 1 # ob
1050 1 5 0.425000 -6.649055594 -16.048618752 -7.995024148 1 1 1 # ho
1051 1 1 1.575000 -3.540735291 -11.769614956 -9.189871776 1 1 1 # ao
1052 1 2 2.100000 -7.938875500 -13.346825892 -6.510105182 1 1 1 # st
1053 1 2 2.100000 -7.846209919 -10.399887143 -6.503672300 1 1 1 # st
1054 1 3 -1.050000 -8.132038064 -13.271769983 -8.128441523 1 1 1 # ob
1055 1 3 -1.050000 -7.692699080 -10.527386123 -8.125684583 1 1 1 # ob
1056 1 4 -0.950000 -5.132438547 -11.558848927 -8.196446632 1 1 1 # oh
1057 1 3 -1.050000 -6.457706636 -9.843564022 -5.891626593 1 1 1 # ob
1058 1 3 -1.050000 -8.145008036 -11.864369396 -5.896221744 1 1 1 # ob
1059 1 3 -1.050000 -9.013629520 -9.359092007 -6.134239214 1 1 1 # ob
1060 1 5 0.425000 -4.040888290 -11.565707441 -7.995024148 1 1 1 # ho
1061 1 1 1.575000 -6.106223711 -10.281288324 -9.189871776 1 1 1 # ao
1062 1 2 2.100000 -10.318295859 -18.033556531 6.510105475 1 1 0 # st
1063 1 2 2.100000 -10.354626679 -12.014672659 6.503672592 1 1 0 # st
1064 1 3 -1.050000 -10.068798533 -9.142789819 8.128441816 1 1 0 # ob
@ -1106,7 +1106,7 @@ Atoms # full
1068 1 3 -1.050000 -10.055828562 -10.550190406 5.896222036 1 1 0 # ob
1069 1 3 -1.050000 -9.187207077 -13.055467795 6.134239507 1 1 0 # ob
1070 1 5 0.425000 -8.999948461 -10.848852361 7.995024441 1 1 0 # ho
1071 1 1 1.575000 -12.108268763 -15.127856157 9.189872068 1 1 0 # ao
1071 1 1 1.575000 -8.714391015 -14.764199634 -9.189871776 1 1 1 # ao
1072 1 2 2.100000 -7.710128554 -13.550645221 6.510105475 1 1 0 # st
1073 1 2 2.100000 -7.802794136 -16.497583970 6.503672592 1 1 0 # st
1074 1 3 -1.050000 -7.516965991 -13.625701130 8.128441816 1 1 0 # ob
@ -1116,27 +1116,27 @@ Atoms # full
1078 1 3 -1.050000 -7.503996019 -15.033101717 5.896222036 1 1 0 # ob
1079 1 3 -1.050000 -6.635374534 -17.538379106 6.134239507 1 1 0 # ob
1080 1 5 0.425000 -11.608115765 -15.331763672 7.995024441 1 1 0 # ho
1081 1 1 1.575000 -4.382780497 -16.616182789 9.189872068 1 1 0 # ao
1082 1 2 2.100000 -0.170708348 -8.863914582 -6.523590700 1 1 1 # st
1083 1 2 2.100000 -0.134377529 -14.882798454 -6.517157818 1 1 1 # st
1084 1 3 -1.050000 -0.420205674 -17.754681294 -8.141927041 1 1 1 # ob
1085 1 3 -1.050000 0.019133310 -15.010297434 -8.139170101 1 1 1 # ob
1086 1 4 -0.950000 -2.580606005 -16.041760237 -8.209932150 1 1 1 # oh
1087 1 3 -1.050000 -3.905874093 -14.326475333 -5.905112111 1 1 1 # ob
1088 1 3 -1.050000 -0.433175646 -16.347280707 -5.909707262 1 1 1 # ob
1089 1 3 -1.050000 -1.301797130 -13.842003318 -6.147724732 1 1 1 # ob
1090 1 5 0.425000 -1.489055747 -16.048618752 -8.008509666 1 1 1 # ho
1091 1 1 1.575000 -1.774613192 -12.133271479 9.189872068 1 1 0 # ao
1092 1 2 2.100000 -2.778875653 -13.346825892 -6.523590700 1 1 1 # st
1093 1 2 2.100000 -2.686210071 -10.399887143 -6.517157818 1 1 1 # st
1094 1 3 -1.050000 -2.972038217 -13.271769983 -8.141927041 1 1 1 # ob
1095 1 3 -1.050000 -2.532699233 -10.527386123 -8.139170101 1 1 1 # ob
1096 1 4 -0.950000 0.027561300 -11.558848927 -8.209932150 1 1 1 # oh
1097 1 3 -1.050000 -1.297706788 -9.843564022 -5.905112111 1 1 1 # ob
1098 1 3 -1.050000 -2.985008189 -11.864369396 -5.909707262 1 1 1 # ob
1099 1 3 -1.050000 -3.853629673 -9.359092007 -6.147724732 1 1 1 # ob
1100 1 5 0.425000 1.119111558 -11.565707441 -8.008509666 1 1 1 # ho
1101 1 1 1.575000 -4.340101611 -10.644944847 9.189872068 1 1 0 # ao
1081 1 1 1.575000 -0.988902749 -16.252526266 -9.189871776 1 1 1 # ao
1082 1 2 2.100000 -0.170708348 -8.863914582 -6.510105182 1 1 1 # st
1083 1 2 2.100000 -0.134377529 -14.882798454 -6.503672300 1 1 1 # st
1084 1 3 -1.050000 -0.420205674 -17.754681294 -8.128441523 1 1 1 # ob
1085 1 3 -1.050000 0.019133310 -15.010297434 -8.125684583 1 1 1 # ob
1086 1 4 -0.950000 -2.580606005 -16.041760237 -8.196446632 1 1 1 # oh
1087 1 3 -1.050000 -3.905874093 -14.326475333 -5.891626593 1 1 1 # ob
1088 1 3 -1.050000 -0.433175646 -16.347280707 -5.896221744 1 1 1 # ob
1089 1 3 -1.050000 -1.301797130 -13.842003318 -6.134239214 1 1 1 # ob
1090 1 5 0.425000 -1.489055747 -16.048618752 -7.995024148 1 1 1 # ho
1091 1 1 1.575000 1.619264556 -11.769614956 -9.189871776 1 1 1 # ao
1092 1 2 2.100000 -2.778875653 -13.346825892 -6.510105182 1 1 1 # st
1093 1 2 2.100000 -2.686210071 -10.399887143 -6.503672300 1 1 1 # st
1094 1 3 -1.050000 -2.972038217 -13.271769983 -8.128441523 1 1 1 # ob
1095 1 3 -1.050000 -2.532699233 -10.527386123 -8.125684583 1 1 1 # ob
1096 1 4 -0.950000 0.027561300 -11.558848927 -8.196446632 1 1 1 # oh
1097 1 3 -1.050000 -1.297706788 -9.843564022 -5.891626593 1 1 1 # ob
1098 1 3 -1.050000 -2.985008189 -11.864369396 -5.896221744 1 1 1 # ob
1099 1 3 -1.050000 -3.853629673 -9.359092007 -6.134239214 1 1 1 # ob
1100 1 5 0.425000 1.119111558 -11.565707441 -7.995024148 1 1 1 # ho
1101 1 1 1.575000 -0.946223863 -10.281288324 -9.189871776 1 1 1 # ao
1102 1 2 2.100000 -5.158296012 -18.033556531 6.510105475 1 1 0 # st
1103 1 2 2.100000 -5.194626832 -12.014672659 6.503672592 1 1 0 # st
1104 1 3 -1.050000 -4.908798686 -9.142789819 8.128441816 1 1 0 # ob
@ -1146,7 +1146,7 @@ Atoms # full
1108 1 3 -1.050000 -4.895828714 -10.550190406 5.896222036 1 1 0 # ob
1109 1 3 -1.050000 -4.027207230 -13.055467795 6.134239507 1 1 0 # ob
1110 1 5 0.425000 -3.839948613 -10.848852361 7.995024441 1 1 0 # ho
1111 1 1 1.575000 -6.948268916 -15.127856157 9.189872068 1 1 0 # ao
1111 1 1 1.575000 -3.554391168 -14.764199634 -9.189871776 1 1 1 # ao
1112 1 2 2.100000 -2.550128707 -13.550645221 6.510105475 1 1 0 # st
1113 1 2 2.100000 -2.642794289 -16.497583970 6.503672592 1 1 0 # st
1114 1 3 -1.050000 -2.356966143 -13.625701130 8.128441816 1 1 0 # ob
@ -1156,27 +1156,27 @@ Atoms # full
1118 1 3 -1.050000 -2.343996171 -15.033101717 5.896222036 1 1 0 # ob
1119 1 3 -1.050000 -1.475374687 -17.538379106 6.134239507 1 1 0 # ob
1120 1 5 0.425000 -6.448115918 -15.331763672 7.995024441 1 1 0 # ho
1121 1 1 1.575000 0.833554723 -7.650360168 9.189872068 0 1 0 # ao
1122 1 2 2.100000 5.045626871 0.101908040 -6.523590700 0 1 1 # st
1123 1 2 2.100000 5.081957691 -5.916975832 -6.517157818 0 1 1 # st
1124 1 3 -1.050000 4.796129546 -8.788858673 -8.141927041 0 1 1 # ob
1125 1 3 -1.050000 5.235468530 -6.044474812 -8.139170101 0 1 1 # ob
1126 1 4 -0.950000 2.635729215 -7.075937616 -8.209932150 0 1 1 # oh
1127 1 3 -1.050000 1.310461127 -5.360652711 -5.905112111 0 1 1 # ob
1128 1 3 -1.050000 4.783159574 -7.381458085 -5.909707262 0 1 1 # ob
1129 1 3 -1.050000 3.914538089 -4.876180697 -6.147724732 0 1 1 # ob
1130 1 5 0.425000 3.727279473 -7.082796130 -8.008509666 0 1 1 # ho
1131 1 1 1.575000 3.441722028 -3.167448857 9.189872068 0 1 0 # ao
1132 1 2 2.100000 2.437459567 -4.381003271 -6.523590700 0 1 1 # st
1133 1 2 2.100000 2.530125148 -1.434064521 -6.517157818 0 1 1 # st
1134 1 3 -1.050000 2.244297003 -4.305947362 -8.141927041 0 1 1 # ob
1135 1 3 -1.050000 2.683635987 -1.561563502 -8.139170101 0 1 1 # ob
1136 1 4 -0.950000 5.243896520 -2.593026305 -8.209932150 0 1 1 # oh
1137 1 3 -1.050000 3.918628431 -0.877741400 -5.905112111 0 1 1 # ob
1138 1 3 -1.050000 2.231327031 -2.898546774 -5.909707262 0 1 1 # ob
1139 1 3 -1.050000 1.362705547 -0.393269386 -6.147724732 0 1 1 # ob
1140 1 5 0.425000 6.335446777 -2.599884819 -8.008509666 0 1 1 # ho
1141 1 1 1.575000 0.876233608 -1.679122225 9.189872068 0 1 0 # ao
1121 1 1 1.575000 4.227432471 -7.286703645 -9.189871776 0 1 1 # ao
1122 1 2 2.100000 5.045626871 0.101908040 -6.510105182 0 1 1 # st
1123 1 2 2.100000 5.081957691 -5.916975832 -6.503672300 0 1 1 # st
1124 1 3 -1.050000 4.796129546 -8.788858673 -8.128441523 0 1 1 # ob
1125 1 3 -1.050000 5.235468530 -6.044474812 -8.125684583 0 1 1 # ob
1126 1 4 -0.950000 2.635729215 -7.075937616 -8.196446632 0 1 1 # oh
1127 1 3 -1.050000 1.310461127 -5.360652711 -5.891626593 0 1 1 # ob
1128 1 3 -1.050000 4.783159574 -7.381458085 -5.896221744 0 1 1 # ob
1129 1 3 -1.050000 3.914538089 -4.876180697 -6.134239214 0 1 1 # ob
1130 1 5 0.425000 3.727279473 -7.082796130 -7.995024148 0 1 1 # ho
1131 1 1 1.575000 6.835599776 -2.803792334 -9.189871776 0 1 1 # ao
1132 1 2 2.100000 2.437459567 -4.381003271 -6.510105182 0 1 1 # st
1133 1 2 2.100000 2.530125148 -1.434064521 -6.503672300 0 1 1 # st
1134 1 3 -1.050000 2.244297003 -4.305947362 -8.128441523 0 1 1 # ob
1135 1 3 -1.050000 2.683635987 -1.561563502 -8.125684583 0 1 1 # ob
1136 1 4 -0.950000 5.243896520 -2.593026305 -8.196446632 0 1 1 # oh
1137 1 3 -1.050000 3.918628431 -0.877741400 -5.891626593 0 1 1 # ob
1138 1 3 -1.050000 2.231327031 -2.898546774 -5.896221744 0 1 1 # ob
1139 1 3 -1.050000 1.362705547 -0.393269386 -6.134239214 0 1 1 # ob
1140 1 5 0.425000 6.335446777 -2.599884819 -7.995024148 0 1 1 # ho
1141 1 1 1.575000 4.270111356 -1.315465702 -9.189871776 0 1 1 # ao
1142 1 2 2.100000 0.058039208 -9.067733910 6.510105475 0 1 0 # st
1143 1 2 2.100000 0.021708388 -3.048850038 6.503672592 0 1 0 # st
1144 1 3 -1.050000 0.307536534 -0.176967197 8.128441816 0 1 0 # ob
@ -1186,7 +1186,7 @@ Atoms # full
1148 1 3 -1.050000 0.320506505 -1.584367785 5.896222036 0 1 0 # ob
1149 1 3 -1.050000 1.189127990 -4.089645173 6.134239507 0 1 0 # ob
1150 1 5 0.425000 1.376386606 -1.883029740 7.995024441 0 1 0 # ho
1151 1 1 1.575000 -1.731933696 -6.162033536 9.189872068 0 1 0 # ao
1151 1 1 1.575000 1.661944052 -5.798377013 -9.189871776 0 1 1 # ao
1152 1 2 2.100000 2.666206512 -4.584822599 6.510105475 0 1 0 # st
1153 1 2 2.100000 2.573540931 -7.531761349 6.503672592 0 1 0 # st
1154 1 3 -1.050000 2.859369076 -4.659878508 8.128441816 0 1 0 # ob
@ -1196,27 +1196,27 @@ Atoms # full
1158 1 3 -1.050000 2.872339048 -6.067279095 5.896222036 0 1 0 # ob
1159 1 3 -1.050000 3.740960532 -8.572556484 6.134239507 0 1 0 # ob
1160 1 5 0.425000 -1.231780698 -6.365941050 7.995024441 0 1 0 # ho
1161 1 1 1.575000 5.993554570 -7.650360168 9.189872068 0 1 0 # ao
1162 1 2 2.100000 -10.434373281 0.101908040 -6.523590700 1 1 1 # st
1163 1 2 2.100000 -10.398042462 -5.916975832 -6.517157818 1 1 1 # st
1164 1 3 -1.050000 9.956129393 -8.788858673 -8.141927041 0 1 1 # ob
1165 1 3 -1.050000 -10.244531623 -6.044474812 -8.139170101 1 1 1 # ob
1166 1 4 -0.950000 7.795729062 -7.075937616 -8.209932150 0 1 1 # oh
1167 1 3 -1.050000 6.470460974 -5.360652711 -5.905112111 0 1 1 # ob
1168 1 3 -1.050000 -10.696840579 -7.381458085 -5.909707262 1 1 1 # ob
1169 1 3 -1.050000 9.074537937 -4.876180697 -6.147724732 0 1 1 # ob
1170 1 5 0.425000 8.887279320 -7.082796130 -8.008509666 0 1 1 # ho
1171 1 1 1.575000 -12.038278125 -3.167448857 9.189872068 1 1 0 # ao
1172 1 2 2.100000 7.597459414 -4.381003271 -6.523590700 0 1 1 # st
1173 1 2 2.100000 7.690124996 -1.434064521 -6.517157818 0 1 1 # st
1174 1 3 -1.050000 7.404296850 -4.305947362 -8.141927041 0 1 1 # ob
1175 1 3 -1.050000 7.843635834 -1.561563502 -8.139170101 0 1 1 # ob
1176 1 4 -0.950000 -10.236103633 -2.593026305 -8.209932150 1 1 1 # oh
1177 1 3 -1.050000 9.078628279 -0.877741400 -5.905112111 0 1 1 # ob
1178 1 3 -1.050000 7.391326878 -2.898546774 -5.909707262 0 1 1 # ob
1179 1 3 -1.050000 6.522705394 -0.393269386 -6.147724732 0 1 1 # ob
1180 1 5 0.425000 -9.144553375 -2.599884819 -8.008509666 1 1 1 # ho
1181 1 1 1.575000 6.036233456 -1.679122225 9.189872068 0 1 0 # ao
1161 1 1 1.575000 9.387432318 -7.286703645 -9.189871776 0 1 1 # ao
1162 1 2 2.100000 -10.434373281 0.101908040 -6.510105182 1 1 1 # st
1163 1 2 2.100000 -10.398042462 -5.916975832 -6.503672300 1 1 1 # st
1164 1 3 -1.050000 9.956129393 -8.788858673 -8.128441523 0 1 1 # ob
1165 1 3 -1.050000 -10.244531623 -6.044474812 -8.125684583 1 1 1 # ob
1166 1 4 -0.950000 7.795729062 -7.075937616 -8.196446632 0 1 1 # oh
1167 1 3 -1.050000 6.470460974 -5.360652711 -5.891626593 0 1 1 # ob
1168 1 3 -1.050000 -10.696840579 -7.381458085 -5.896221744 1 1 1 # ob
1169 1 3 -1.050000 9.074537937 -4.876180697 -6.134239214 0 1 1 # ob
1170 1 5 0.425000 8.887279320 -7.082796130 -7.995024148 0 1 1 # ho
1171 1 1 1.575000 -8.644400377 -2.803792334 -9.189871776 1 1 1 # ao
1172 1 2 2.100000 7.597459414 -4.381003271 -6.510105182 0 1 1 # st
1173 1 2 2.100000 7.690124996 -1.434064521 -6.503672300 0 1 1 # st
1174 1 3 -1.050000 7.404296850 -4.305947362 -8.128441523 0 1 1 # ob
1175 1 3 -1.050000 7.843635834 -1.561563502 -8.125684583 0 1 1 # ob
1176 1 4 -0.950000 -10.236103633 -2.593026305 -8.196446632 1 1 1 # oh
1177 1 3 -1.050000 9.078628279 -0.877741400 -5.891626593 0 1 1 # ob
1178 1 3 -1.050000 7.391326878 -2.898546774 -5.896221744 0 1 1 # ob
1179 1 3 -1.050000 6.522705394 -0.393269386 -6.134239214 0 1 1 # ob
1180 1 5 0.425000 -9.144553375 -2.599884819 -7.995024148 1 1 1 # ho
1181 1 1 1.575000 9.430111204 -1.315465702 -9.189871776 0 1 1 # ao
1182 1 2 2.100000 5.218039055 -9.067733910 6.510105475 0 1 0 # st
1183 1 2 2.100000 5.181708235 -3.048850038 6.503672592 0 1 0 # st
1184 1 3 -1.050000 5.467536381 -0.176967197 8.128441816 0 1 0 # ob
@ -1226,7 +1226,7 @@ Atoms # full
1188 1 3 -1.050000 5.480506353 -1.584367785 5.896222036 0 1 0 # ob
1189 1 3 -1.050000 6.349127837 -4.089645173 6.134239507 0 1 0 # ob
1190 1 5 0.425000 6.536386454 -1.883029740 7.995024441 0 1 0 # ho
1191 1 1 1.575000 3.428066151 -6.162033536 9.189872068 0 1 0 # ao
1191 1 1 1.575000 6.821943899 -5.798377013 -9.189871776 0 1 1 # ao
1192 1 2 2.100000 -12.813793640 -4.584822599 6.510105475 1 1 0 # st
1193 1 2 2.100000 -12.906459222 -7.531761349 6.503672592 1 1 0 # st
1194 1 3 -1.050000 -12.620631076 -4.659878508 8.128441816 1 1 0 # ob
@ -1236,27 +1236,27 @@ Atoms # full
1198 1 3 -1.050000 -12.607661104 -6.067279095 5.896222036 1 1 0 # ob
1199 1 3 -1.050000 -11.739039620 -8.572556484 6.134239507 1 1 0 # ob
1200 1 5 0.425000 3.928219149 -6.365941050 7.995024441 0 1 0 # ho
1201 1 1 1.575000 -9.486445582 -7.650360168 9.189872068 1 1 0 # ao
1202 1 2 2.100000 -5.274373434 0.101908040 -6.523590700 1 1 1 # st
1203 1 2 2.100000 -5.238042614 -5.916975832 -6.517157818 1 1 1 # st
1204 1 3 -1.050000 -5.523870760 -8.788858673 -8.141927041 1 1 1 # ob
1205 1 3 -1.050000 -5.084531776 -6.044474812 -8.139170101 1 1 1 # ob
1206 1 4 -0.950000 -7.684271090 -7.075937616 -8.209932150 1 1 1 # oh
1207 1 3 -1.050000 -9.009539178 -5.360652711 -5.905112111 1 1 1 # ob
1208 1 3 -1.050000 -5.536840731 -7.381458085 -5.909707262 1 1 1 # ob
1209 1 3 -1.050000 -6.405462216 -4.876180697 -6.147724732 1 1 1 # ob
1210 1 5 0.425000 -6.592720833 -7.082796130 -8.008509666 1 1 1 # ho
1211 1 1 1.575000 -6.878278278 -3.167448857 9.189872068 1 1 0 # ao
1212 1 2 2.100000 -7.882540739 -4.381003271 -6.523590700 1 1 1 # st
1213 1 2 2.100000 -7.789875157 -1.434064521 -6.517157818 1 1 1 # st
1214 1 3 -1.050000 -8.075703302 -4.305947362 -8.141927041 1 1 1 # ob
1215 1 3 -1.050000 -7.636364318 -1.561563502 -8.139170101 1 1 1 # ob
1216 1 4 -0.950000 -5.076103786 -2.593026305 -8.209932150 1 1 1 # oh
1217 1 3 -1.050000 -6.401371874 -0.877741400 -5.905112111 1 1 1 # ob
1218 1 3 -1.050000 -8.088673274 -2.898546774 -5.909707262 1 1 1 # ob
1219 1 3 -1.050000 -8.957294759 -0.393269386 -6.147724732 1 1 1 # ob
1220 1 5 0.425000 -3.984553528 -2.599884819 -8.008509666 1 1 1 # ho
1221 1 1 1.575000 -9.443766697 -1.679122225 9.189872068 1 1 0 # ao
1201 1 1 1.575000 -6.092567834 -7.286703645 -9.189871776 1 1 1 # ao
1202 1 2 2.100000 -5.274373434 0.101908040 -6.510105182 1 1 1 # st
1203 1 2 2.100000 -5.238042614 -5.916975832 -6.503672300 1 1 1 # st
1204 1 3 -1.050000 -5.523870760 -8.788858673 -8.128441523 1 1 1 # ob
1205 1 3 -1.050000 -5.084531776 -6.044474812 -8.125684583 1 1 1 # ob
1206 1 4 -0.950000 -7.684271090 -7.075937616 -8.196446632 1 1 1 # oh
1207 1 3 -1.050000 -9.009539178 -5.360652711 -5.891626593 1 1 1 # ob
1208 1 3 -1.050000 -5.536840731 -7.381458085 -5.896221744 1 1 1 # ob
1209 1 3 -1.050000 -6.405462216 -4.876180697 -6.134239214 1 1 1 # ob
1210 1 5 0.425000 -6.592720833 -7.082796130 -7.995024148 1 1 1 # ho
1211 1 1 1.575000 -3.484400530 -2.803792334 -9.189871776 1 1 1 # ao
1212 1 2 2.100000 -7.882540739 -4.381003271 -6.510105182 1 1 1 # st
1213 1 2 2.100000 -7.789875157 -1.434064521 -6.503672300 1 1 1 # st
1214 1 3 -1.050000 -8.075703302 -4.305947362 -8.128441523 1 1 1 # ob
1215 1 3 -1.050000 -7.636364318 -1.561563502 -8.125684583 1 1 1 # ob
1216 1 4 -0.950000 -5.076103786 -2.593026305 -8.196446632 1 1 1 # oh
1217 1 3 -1.050000 -6.401371874 -0.877741400 -5.891626593 1 1 1 # ob
1218 1 3 -1.050000 -8.088673274 -2.898546774 -5.896221744 1 1 1 # ob
1219 1 3 -1.050000 -8.957294759 -0.393269386 -6.134239214 1 1 1 # ob
1220 1 5 0.425000 -3.984553528 -2.599884819 -7.995024148 1 1 1 # ho
1221 1 1 1.575000 -6.049888949 -1.315465702 -9.189871776 1 1 1 # ao
1222 1 2 2.100000 -10.261961097 -9.067733910 6.510105475 1 1 0 # st
1223 1 2 2.100000 -10.298291917 -3.048850038 6.503672592 1 1 0 # st
1224 1 3 -1.050000 -10.012463772 -0.176967197 8.128441816 1 1 0 # ob
@ -1266,7 +1266,7 @@ Atoms # full
1228 1 3 -1.050000 -9.999493800 -1.584367785 5.896222036 1 1 0 # ob
1229 1 3 -1.050000 -9.130872315 -4.089645173 6.134239507 1 1 0 # ob
1230 1 5 0.425000 -8.943613699 -1.883029740 7.995024441 1 1 0 # ho
1231 1 1 1.575000 -12.051934002 -6.162033536 9.189872068 1 1 0 # ao
1231 1 1 1.575000 -8.658056254 -5.798377013 -9.189871776 1 1 1 # ao
1232 1 2 2.100000 -7.653793793 -4.584822599 6.510105475 1 1 0 # st
1233 1 2 2.100000 -7.746459374 -7.531761349 6.503672592 1 1 0 # st
1234 1 3 -1.050000 -7.460631229 -4.659878508 8.128441816 1 1 0 # ob
@ -1276,27 +1276,27 @@ Atoms # full
1238 1 3 -1.050000 -7.447661257 -6.067279095 5.896222036 1 1 0 # ob
1239 1 3 -1.050000 -6.579039773 -8.572556484 6.134239507 1 1 0 # ob
1240 1 5 0.425000 -11.551781003 -6.365941050 7.995024441 1 1 0 # ho
1241 1 1 1.575000 -4.326445735 -7.650360168 9.189872068 1 1 0 # ao
1242 1 2 2.100000 -0.114373587 0.101908040 -6.523590700 1 1 1 # st
1243 1 2 2.100000 -0.078042767 -5.916975832 -6.517157818 1 1 1 # st
1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.141927041 1 1 1 # ob
1245 1 3 -1.050000 0.075468072 -6.044474812 -8.139170101 1 1 1 # ob
1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.209932150 1 1 1 # oh
1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.905112111 1 1 1 # ob
1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.909707262 1 1 1 # ob
1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.147724732 1 1 1 # ob
1250 1 5 0.425000 -1.432720985 -7.082796130 -8.008509666 1 1 1 # ho
1251 1 1 1.575000 -1.718278430 -3.167448857 9.189872068 1 1 0 # ao
1252 1 2 2.100000 -2.722540891 -4.381003271 -6.523590700 1 1 1 # st
1253 1 2 2.100000 -2.629875310 -1.434064521 -6.517157818 1 1 1 # st
1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.141927041 1 1 1 # ob
1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.139170101 1 1 1 # ob
1256 1 4 -0.950000 0.083896062 -2.593026305 -8.209932150 1 1 1 # oh
1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.905112111 1 1 1 # ob
1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.909707262 1 1 1 # ob
1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.147724732 1 1 1 # ob
1260 1 5 0.425000 1.175446320 -2.599884819 -8.008509666 1 1 1 # ho
1261 1 1 1.575000 -4.283766850 -1.679122225 9.189872068 1 1 0 # ao
1241 1 1 1.575000 -0.932567987 -7.286703645 -9.189871776 1 1 1 # ao
1242 1 2 2.100000 -0.114373587 0.101908040 -6.510105182 1 1 1 # st
1243 1 2 2.100000 -0.078042767 -5.916975832 -6.503672300 1 1 1 # st
1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.128441523 1 1 1 # ob
1245 1 3 -1.050000 0.075468072 -6.044474812 -8.125684583 1 1 1 # ob
1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.196446632 1 1 1 # oh
1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.891626593 1 1 1 # ob
1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.896221744 1 1 1 # ob
1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.134239214 1 1 1 # ob
1250 1 5 0.425000 -1.432720985 -7.082796130 -7.995024148 1 1 1 # ho
1251 1 1 1.575000 1.675599318 -2.803792334 -9.189871776 1 1 1 # ao
1252 1 2 2.100000 -2.722540891 -4.381003271 -6.510105182 1 1 1 # st
1253 1 2 2.100000 -2.629875310 -1.434064521 -6.503672300 1 1 1 # st
1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.128441523 1 1 1 # ob
1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.125684583 1 1 1 # ob
1256 1 4 -0.950000 0.083896062 -2.593026305 -8.196446632 1 1 1 # oh
1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.891626593 1 1 1 # ob
1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.896221744 1 1 1 # ob
1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.134239214 1 1 1 # ob
1260 1 5 0.425000 1.175446320 -2.599884819 -7.995024148 1 1 1 # ho
1261 1 1 1.575000 -0.889889102 -1.315465702 -9.189871776 1 1 1 # ao
1262 1 2 2.100000 -5.101961250 -9.067733910 6.510105475 1 1 0 # st
1263 1 2 2.100000 -5.138292070 -3.048850038 6.503672592 1 1 0 # st
1264 1 3 -1.050000 -4.852463924 -0.176967197 8.128441816 1 1 0 # ob
@ -1306,7 +1306,7 @@ Atoms # full
1268 1 3 -1.050000 -4.839493952 -1.584367785 5.896222036 1 1 0 # ob
1269 1 3 -1.050000 -3.970872468 -4.089645173 6.134239507 1 1 0 # ob
1270 1 5 0.425000 -3.783613851 -1.883029740 7.995024441 1 1 0 # ho
1271 1 1 1.575000 -6.891934154 -6.162033536 9.189872068 1 1 0 # ao
1271 1 1 1.575000 -3.498056406 -5.798377013 -9.189871776 1 1 1 # ao
1272 1 2 2.100000 -2.493793945 -4.584822599 6.510105475 1 1 0 # st
1273 1 2 2.100000 -2.586459527 -7.531761349 6.503672592 1 1 0 # st
1274 1 3 -1.050000 -2.300631381 -4.659878508 8.128441816 1 1 0 # ob

5388
tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
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42
tools/msi2lmp/test/reference/ethane-oplsaa.data2
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@ -1,4 +1,4 @@
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60
LAMMPS data file via write_data, version 29 Aug 2024, timestep = 64, units = real
8 atoms
2 atom types
@ -9,13 +9,13 @@ LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60
9 dihedrals
1 dihedral types
-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi
-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi
-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi
-5 5 xlo xhi
-5 5 ylo yhi
-5 5 zlo zhi
Masses
1 12.0112
1 12.01115
2 1.00797
Pair Coeffs # lj/cut/coul/cut
@ -39,25 +39,25 @@ Dihedral Coeffs # opls
Atoms # full
1 1 1 -1.7999999999999999e-01 4.4520961794662339e+00 -4.8331316055118139e+00 4.9921953697666774e+00 0 1 -1
2 1 1 -1.7999999999999999e-01 -4.0208267456132498e+00 -4.9408970766661060e+00 -4.9962668603193716e+00 1 1 0
3 1 2 5.9999999999999998e-02 4.1241637410618237e+00 -3.9187715229527775e+00 4.4953501727331462e+00 0 1 -1
4 1 2 5.9999999999999998e-02 3.9927847754165149e+00 4.3246628372301563e+00 4.4708516600772406e+00 0 0 -1
5 1 2 5.9999999999999998e-02 4.0591846610420355e+00 -4.8176278098672096e+00 -3.9904372631272924e+00 0 1 0
6 1 2 5.9999999999999998e-02 -3.5762405194770461e+00 -4.0716394256255244e+00 -4.5137080084717223e+00 1 1 0
7 1 2 5.9999999999999998e-02 -3.6936651570105905e+00 4.1740778258698201e+00 -4.4511582014826949e+00 1 0 0
8 1 2 5.9999999999999998e-02 -3.6211369348857190e+00 4.9967667775234554e+00 3.9920131308240276e+00 1 0 -1
1 1 1 -0.18 4.450690671089314 -4.83133647736812 4.992428212375868 0 1 -1
2 1 1 -0.18 -4.022291647324266 -4.942324611094984 -4.995836359730008 1 1 0
3 1 2 0.06 4.1294147504666165 -3.9160894986014068 4.495489435092607 0 1 -1
4 1 2 0.06 3.9961668185396193 4.3269540139496785 4.470098784261843 0 0 -1
5 1 2 0.06 4.059021520856406 -4.816007407764785 -3.990885907539094 0 1 0
6 1 2 0.06 -3.5752328984263166 -4.071671221696795 -4.5159098704661425 1 1 0
7 1 2 0.06 -3.6980390300174055 4.172581688097945 -4.448408184535642 1 0 0
8 1 2 0.06 -3.6233701851839633 4.991333514478468 3.9918638905405723 1 0 -1
Velocities
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0
5 0 0 0
6 0 0 0
7 0 0 0
8 0 0 0
Bonds

4
tools/msi2lmp/test/runtests.sh
View File

@ -2,8 +2,8 @@
MSI2LMP_LIBRARY=../frc_files
VALGRIND='valgrind -v --track-origins=yes --show-reachable=yes --leak-check=full'
MSI2LMP=../src/msi2lmp.exe
LAMMPS=../../../src/lmp_serial
MSI2LMP=../../../build-test/msi2lmp
LAMMPS=../../../build-test/lmp
CHECKDATA=./data-compare.pl
if [ ! -x $MSI2LMP ]