| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "gb.md" |
| 4 |
#include "lj.md" |
| 5 |
|
| 6 |
component{ |
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type = "linear"; |
| 8 |
nMol = 1; |
| 9 |
} |
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component{ |
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type = "Ar"; |
| 12 |
nMol =862; |
| 13 |
} |
| 14 |
|
| 15 |
|
| 16 |
|
| 17 |
ensemble = NVE; |
| 18 |
forceField = "DUFF"; |
| 19 |
cutoffPolicy = "max"; |
| 20 |
|
| 21 |
dt = 1; |
| 22 |
runTime = 1e4; |
| 23 |
useInitialTime = "false"; |
| 24 |
useInitialExtendedSystemState = "false"; |
| 25 |
|
| 26 |
sampleTime = 100; |
| 27 |
statusTime = 1; |
| 28 |
</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 10000 |
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Hmat: {{ 33.9578, 0, 0 }, { 0, 33.9578, 0 }, { 0, 0, 33.9578 }} |
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Thermostat: 3.3946e-05 , -0.513697 |
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Barostat: {{ 6.90229e-06, 0, 0 }, { 0, 6.90229e-06, 0 }, { 0, 0, 6.90229e-06 }} |
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</FrameData> |
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| 692 |
655 pv -12.366435 -20.872552 -15.808963 1.965000e-03 6.100000e-05 1.719000e-03 |
| 693 |
656 pv -1.430718 5.524519 -1.725421 3.094000e-03 7.780000e-04 -1.990000e-04 |
| 694 |
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| 695 |
658 pv -4.725968 -6.206008 10.815365 -1.125000e-03 9.090000e-04 1.198000e-03 |
| 696 |
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| 697 |
660 pv -10.612243 2.410747 -18.626874 -1.169000e-03 8.190000e-04 -9.250000e-04 |
| 698 |
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| 699 |
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| 700 |
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| 701 |
664 pv -21.082363 9.309093 -12.743801 -3.430000e-04 -9.610000e-04 -1.079000e-03 |
| 702 |
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| 703 |
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| 704 |
667 pv 5.072328 8.44439 -2.624131 -7.330000e-04 -7.520000e-04 -1.584000e-03 |
| 705 |
668 pv 14.731419 0.343399 22.826865 1.436000e-03 2.460000e-04 1.789000e-03 |
| 706 |
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| 707 |
670 pv -6.086971 -2.497671 0.105227 -2.345000e-03 7.060000e-04 5.100000e-05 |
| 708 |
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| 709 |
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| 710 |
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| 711 |
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| 712 |
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| 713 |
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| 714 |
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| 715 |
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| 716 |
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| 717 |
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| 718 |
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| 719 |
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| 720 |
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| 721 |
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| 722 |
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| 723 |
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| 724 |
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| 725 |
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| 726 |
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| 727 |
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| 728 |
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| 729 |
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| 730 |
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| 731 |
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| 732 |
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| 733 |
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| 734 |
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| 735 |
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| 736 |
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| 737 |
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| 738 |
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| 739 |
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| 740 |
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| 741 |
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| 742 |
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| 743 |
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| 744 |
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| 745 |
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| 746 |
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| 747 |
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| 748 |
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| 749 |
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| 750 |
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| 751 |
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| 752 |
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| 753 |
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| 754 |
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| 758 |
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| 763 |
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| 765 |
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| 766 |
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| 767 |
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| 768 |
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| 769 |
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| 770 |
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| 771 |
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| 772 |
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| 773 |
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| 775 |
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| 776 |
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| 777 |
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| 778 |
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| 779 |
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| 780 |
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| 781 |
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| 782 |
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| 783 |
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| 784 |
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| 785 |
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| 786 |
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| 787 |
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| 788 |
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| 789 |
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| 790 |
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| 791 |
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| 792 |
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| 793 |
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| 794 |
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| 795 |
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| 796 |
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| 797 |
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| 798 |
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| 799 |
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| 800 |
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| 801 |
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| 802 |
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| 803 |
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| 804 |
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| 805 |
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| 806 |
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| 807 |
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| 808 |
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| 809 |
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| 810 |
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| 811 |
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| 812 |
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| 813 |
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| 814 |
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| 815 |
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| 816 |
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| 817 |
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| 818 |
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| 819 |
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| 820 |
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| 821 |
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| 822 |
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| 823 |
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| 824 |
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| 825 |
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| 826 |
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| 827 |
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| 828 |
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| 829 |
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| 830 |
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| 831 |
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| 832 |
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| 833 |
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| 834 |
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| 835 |
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| 836 |
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| 837 |
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| 838 |
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| 839 |
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| 840 |
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| 841 |
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| 842 |
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| 843 |
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| 844 |
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| 845 |
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| 846 |
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| 847 |
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| 848 |
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| 849 |
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| 850 |
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| 851 |
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| 852 |
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| 853 |
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| 854 |
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| 855 |
818 pv 8.48885 6.798285 12.652198 2.278000e-03 -1.540000e-04 7.230000e-04 |
| 856 |
819 pv 12.998215 -19.960785 4.015549 -2.386000e-03 -5.670000e-04 -5.190000e-04 |
| 857 |
820 pv -13.983368 -5.082821 -0.268878 -2.979000e-03 -1.396000e-03 1.744000e-03 |
| 858 |
821 pv 10.513268 2.682974 16.460953 -1.655000e-03 -2.900000e-05 2.093000e-03 |
| 859 |
822 pv -7.750242 -5.652947 -13.021694 2.024000e-03 -4.240000e-04 1.914000e-03 |
| 860 |
823 pv -10.821838 -12.350869 11.440384 -5.390000e-04 -4.920000e-04 -6.380000e-04 |
| 861 |
824 pv -13.278688 -11.073302 3.8711 -8.560000e-04 4.440000e-04 -1.040000e-04 |
| 862 |
825 pv -10.872255 5.986913 -10.615846 -4.170000e-04 2.010000e-04 6.050000e-04 |
| 863 |
826 pv 8.776516 -15.476447 -5.144523 -9.840000e-04 1.800000e-04 -1.188000e-03 |
| 864 |
827 pv -16.496416 12.223376 10.076837 -2.927000e-03 1.299000e-03 1.058000e-03 |
| 865 |
828 pv 2.672044 -17.1781 19.989725 -5.300000e-05 1.754000e-03 7.600000e-05 |
| 866 |
829 pv -19.45959 13.254314 -7.263079 -4.440000e-04 -8.810000e-04 1.151000e-03 |
| 867 |
830 pv 0.613635 3.984484 17.991283 1.492000e-03 -1.947000e-03 -4.700000e-05 |
| 868 |
831 pv 6.475576 -5.333142 -6.596077 -7.900000e-05 -3.497000e-03 -2.600000e-04 |
| 869 |
832 pv -12.250023 12.044025 1.099685 -3.480000e-04 5.050000e-04 -1.607000e-03 |
| 870 |
833 pv -3.868362 10.306849 -9.102958 -8.490000e-04 4.960000e-04 1.471000e-03 |
| 871 |
834 pv -16.623292 -10.794511 9.829279 -8.400000e-04 -3.130000e-04 -2.587000e-03 |
| 872 |
835 pv 2.925794 15.832696 -24.29747 -1.160000e-04 -7.540000e-04 1.340000e-03 |
| 873 |
836 pv -2.816568 -17.882854 12.339621 2.800000e-04 -6.630000e-04 -2.539000e-03 |
| 874 |
837 pv -2.168987 8.438205 -6.554047 -1.409000e-03 2.220000e-03 3.760000e-04 |
| 875 |
838 pv -3.818045 4.985367 8.0523 2.266000e-03 -3.280000e-04 -8.670000e-04 |
| 876 |
839 pv 11.192414 -0.37616 4.483323 -3.990000e-04 3.470000e-04 -1.007000e-03 |
| 877 |
840 pv -14.197869 2.315614 15.130652 4.400000e-05 -1.350000e-04 -2.100000e-04 |
| 878 |
841 pv 4.934325 0.768432 -16.331066 2.497000e-03 3.240000e-04 2.440000e-03 |
| 879 |
842 pv 0.934066 10.462916 -7.074671 1.040000e-03 -3.100000e-04 8.650000e-04 |
| 880 |
843 pv 11.420726 -12.195086 -17.493163 1.305000e-03 5.220000e-04 -2.440000e-04 |
| 881 |
844 pv -8.23127 -14.146571 -6.174599 4.670000e-04 3.790000e-04 1.960000e-04 |
| 882 |
845 pv 1.458401 10.642244 1.06487 3.121000e-03 -2.735000e-03 -1.364000e-03 |
| 883 |
846 pv -16.772291 -2.53233 17.020988 -2.084000e-03 9.240000e-04 2.220000e-04 |
| 884 |
847 pv 1.481829 -2.383556 -10.657692 -2.768000e-03 -6.320000e-04 6.800000e-05 |
| 885 |
848 pv 8.97983 6.249566 2.01129 8.660000e-04 -1.475000e-03 -1.052000e-03 |
| 886 |
849 pv 1.175568 11.557796 -10.362238 7.610000e-04 2.099000e-03 7.810000e-04 |
| 887 |
850 pv -8.284534 9.101068 -5.078098 1.153000e-03 -1.072000e-03 6.730000e-04 |
| 888 |
851 pv -11.237429 -4.43324 8.030915 -2.475000e-03 -7.550000e-04 1.725000e-03 |
| 889 |
852 pv -5.866682 -11.581213 6.882553 5.760000e-04 -3.002000e-03 -5.920000e-04 |
| 890 |
853 pv -3.949043 -11.677384 -12.280333 -6.350000e-04 -5.350000e-04 7.400000e-05 |
| 891 |
854 pv 14.759757 -11.399201 -15.783583 -4.050000e-04 -6.410000e-04 -2.609000e-03 |
| 892 |
855 pv 1.55796 0.576615 -6.216409 -4.640000e-04 -1.055000e-03 -1.750000e-04 |
| 893 |
856 pv 21.489704 21.10743 0.897442 -3.820000e-04 8.880000e-04 3.230000e-04 |
| 894 |
857 pv -1.524245 13.381615 -8.485592 -7.630000e-04 1.105000e-03 4.760000e-04 |
| 895 |
858 pv 1.187894 17.677876 0.209666 1.150000e-03 7.140000e-04 -1.694000e-03 |
| 896 |
859 pv -4.258971 20.653458 -8.857239 -1.168000e-03 1.670000e-04 1.470000e-04 |
| 897 |
860 pv -11.670228 17.74562 -3.061975 1.342000e-03 -9.740000e-04 6.520000e-04 |
| 898 |
861 pv -13.553652 10.056693 -7.546221 3.370000e-04 -2.168000e-03 -9.730000e-04 |
| 899 |
862 pv 13.796415 -7.992617 -5.900957 6.740000e-04 1.722000e-03 -1.896000e-03 |
| 900 |
</StuntDoubles> |
| 901 |
</Snapshot> |
| 902 |
</OOPSE> |
