| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
687 |
#include "lj.md" |
| 4 |
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| 5 |
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component{ |
| 6 |
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type = "Kr"; |
| 7 |
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nMol = 9; |
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} |
| 9 |
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component{ |
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type = "He"; |
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nMol = 855; |
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} |
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| 14 |
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cutoffPolicy = "max"; |
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| 16 |
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forceField = "LJ"; |
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| 18 |
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ensemble = "NVE"; |
| 19 |
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dt = 1; |
| 20 |
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runTime = 1e3; |
| 21 |
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| 22 |
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sampleTime = 10; |
| 23 |
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statusTime = 1; |
| 24 |
chrisfen |
1028 |
</MetaData> |
| 25 |
|
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<Snapshot> |
| 26 |
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<FrameData> |
| 27 |
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Time: 1000000 |
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Hmat: {{ 22.4243, 0, 0 }, { 0, 22.4243, 0 }, { 0, 0, 22.4243 }} |
| 29 |
|
|
Thermostat: -8.64749e-06 , -0.34902 |
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|
|
Barostat: {{ 2.2669e-05, 0, 0 }, { 0, 2.2669e-05, 0 }, { 0, 0, 2.2669e-05 }} |
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</FrameData> |
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583 pv 10.031951 -44.806355 -19.632968 1.783000e-03 -9.420000e-04 -1.880000e-04 |
| 617 |
|
|
584 pv -28.603652 -22.069104 -41.873299 -1.666000e-03 2.910000e-04 1.514000e-03 |
| 618 |
|
|
585 pv 21.395625 9.609714 -5.538438 4.080000e-04 7.280000e-04 1.410000e-04 |
| 619 |
|
|
586 pv 31.425104 -27.883998 -14.947564 -1.030000e-04 2.570000e-04 -2.000000e-06 |
| 620 |
|
|
587 pv -11.309033 -2.24524 -41.883383 1.130000e-04 -6.520000e-04 7.550000e-04 |
| 621 |
|
|
588 pv 2.930073 -12.38646 -69.544641 4.890000e-04 9.000000e-06 -2.380000e-04 |
| 622 |
|
|
589 pv 11.323036 -24.362698 -7.291764 9.270000e-04 5.360000e-04 1.863000e-03 |
| 623 |
|
|
590 pv -21.802759 -53.799123 3.112102 -1.898000e-03 -1.440000e-04 1.366000e-03 |
| 624 |
|
|
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| 625 |
|
|
592 pv -9.504686 -0.262528 2.500189 -8.630000e-04 2.660000e-04 1.910000e-03 |
| 626 |
|
|
593 pv -2.584923 13.657634 15.096575 -7.790000e-04 2.560000e-04 -2.360000e-04 |
| 627 |
|
|
594 pv 0.063055 38.028515 -1.518397 3.930000e-04 9.790000e-04 2.067000e-03 |
| 628 |
|
|
595 pv -4.525952 -47.338427 54.321196 -8.770000e-04 -9.290000e-04 1.740000e-04 |
| 629 |
|
|
596 pv -1.471722 -34.773897 10.358073 5.500000e-04 -3.600000e-05 -9.070000e-04 |
| 630 |
|
|
597 pv 0.918007 -13.519462 -7.176116 -4.540000e-04 -1.959000e-03 1.484000e-03 |
| 631 |
|
|
598 pv -13.428917 -66.707391 -37.134056 -3.620000e-04 4.440000e-04 5.750000e-04 |
| 632 |
|
|
599 pv 17.109583 -5.460921 5.350577 -1.660000e-03 8.570000e-04 2.081000e-03 |
| 633 |
|
|
600 pv -21.349206 -27.464894 -10.421214 -1.737000e-03 -6.330000e-04 -1.900000e-05 |
| 634 |
|
|
601 pv 8.184824 8.687932 10.974782 -3.060000e-04 -9.250000e-04 3.410000e-04 |
| 635 |
|
|
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|
|
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| 637 |
|
|
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|
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| 639 |
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|
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|
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| 642 |
|
|
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| 643 |
|
|
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|
|
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| 645 |
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|
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| 646 |
|
|
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|
|
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| 648 |
|
|
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|
|
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|
|
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|
|
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|
|
619 pv 10.221301 14.434097 0.018592 8.460000e-04 -8.800000e-04 6.400000e-05 |
| 653 |
|
|
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|
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|
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|
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|
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|
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|
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|
|
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|
|
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|
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| 665 |
|
|
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| 666 |
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|
633 pv 5.47636 6.76165 -0.561795 -1.232000e-03 -6.600000e-04 -6.740000e-04 |
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|
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|
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|
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| 672 |
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|
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|
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|
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|
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| 676 |
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|
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| 679 |
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|
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| 682 |
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| 683 |
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| 685 |
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|
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|
|
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| 687 |
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|
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| 693 |
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|
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|
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|
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|
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| 699 |
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|
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|
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|
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| 702 |
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|
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| 703 |
|
|
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| 704 |
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|
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| 705 |
|
|
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|
|
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|
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| 708 |
|
|
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| 709 |
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|
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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 |
|
|
681 pv -36.257045 56.533603 45.330427 7.600000e-04 1.130000e-04 -5.000000e-06 |
| 715 |
|
|
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| 716 |
|
|
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| 717 |
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|
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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 |
|
|
695 pv 17.460883 -6.278114 47.853249 1.227000e-03 2.940000e-04 1.492000e-03 |
| 729 |
|
|
696 pv 23.305861 10.622704 2.427967 -4.040000e-04 -5.700000e-05 -1.350000e-04 |
| 730 |
|
|
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| 731 |
|
|
698 pv -34.854431 23.902373 18.061955 7.620000e-04 1.440000e-03 1.621000e-03 |
| 732 |
|
|
699 pv -21.881983 8.091318 -22.871378 3.730000e-04 -1.369000e-03 1.730000e-04 |
| 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 |
|
|
712 pv -7.052739 -10.862332 52.800255 -2.350000e-04 1.488000e-03 3.290000e-04 |
| 746 |
|
|
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| 747 |
|
|
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| 748 |
|
|
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| 749 |
|
|
716 pv -31.669428 -2.777752 16.940806 -2.860000e-04 1.890000e-04 -2.090000e-04 |
| 750 |
|
|
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| 751 |
|
|
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| 752 |
|
|
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| 753 |
|
|
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| 754 |
|
|
721 pv -7.319623 -14.647597 -24.888897 6.610000e-04 3.990000e-04 -5.210000e-04 |
| 755 |
|
|
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| 756 |
|
|
723 pv -15.518853 30.176574 1.586421 7.620000e-04 3.090000e-04 1.410000e-04 |
| 757 |
|
|
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| 758 |
|
|
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| 759 |
|
|
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| 760 |
|
|
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| 761 |
|
|
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| 762 |
|
|
729 pv -1.787788 14.677356 39.725266 7.620000e-04 -1.930000e-04 1.904000e-03 |
| 763 |
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| 823 |
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| 826 |
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793 pv -16.046081 9.628365 12.280346 1.900000e-04 6.460000e-04 -4.950000e-04 |
| 827 |
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| 828 |
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795 pv 26.312962 5.508943 -6.909948 1.910000e-04 4.370000e-04 8.030000e-04 |
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| 830 |
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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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809 pv 0.427346 -26.670623 -17.872704 -8.600000e-05 9.130000e-04 1.100000e-05 |
| 843 |
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| 844 |
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811 pv 3.408859 -27.620418 19.463114 4.150000e-04 2.770000e-04 5.270000e-04 |
| 845 |
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812 pv -8.171455 4.643073 -8.902721 6.280000e-04 -6.640000e-04 -5.320000e-04 |
| 846 |
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| 847 |
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814 pv -19.821125 -4.954442 36.295784 -1.066000e-03 -1.224000e-03 1.413000e-03 |
| 848 |
|
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| 849 |
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| 850 |
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817 pv -41.989307 -23.158869 18.297689 3.300000e-04 -2.510000e-04 2.940000e-04 |
| 851 |
|
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818 pv -13.235096 8.959896 31.326882 -8.850000e-04 1.040000e-04 -2.690000e-04 |
| 852 |
|
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819 pv 83.304375 13.693318 2.428635 1.708000e-03 1.617000e-03 3.340000e-04 |
| 853 |
|
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820 pv 0.216969 -11.376157 -7.619367 -3.030000e-04 -1.683000e-03 1.106000e-03 |
| 854 |
|
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821 pv 11.180068 -51.055937 16.50755 -4.450000e-04 7.570000e-04 6.290000e-04 |
| 855 |
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822 pv 34.362773 -29.030831 -3.63602 7.640000e-04 1.572000e-03 3.570000e-04 |
| 856 |
|
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823 pv 14.674024 -4.324668 14.189753 -1.365000e-03 3.300000e-04 5.590000e-04 |
| 857 |
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| 858 |
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825 pv -16.353903 -53.400698 70.546104 -1.115000e-03 -1.760000e-04 -4.800000e-05 |
| 859 |
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826 pv -32.476867 19.90503 12.70741 4.800000e-05 6.100000e-04 -5.510000e-04 |
| 860 |
|
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827 pv -1.896216 -8.834138 24.431571 6.490000e-04 1.670000e-03 1.460000e-03 |
| 861 |
|
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828 pv -15.41933 -29.686154 -14.255488 6.270000e-04 6.880000e-04 4.590000e-04 |
| 862 |
|
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829 pv -0.760659 2.238074 37.356865 -3.640000e-04 1.648000e-03 3.600000e-05 |
| 863 |
|
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830 pv -26.138907 22.360392 6.421281 -1.780000e-03 1.870000e-04 -1.700000e-05 |
| 864 |
|
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831 pv 27.769233 -22.794111 73.727089 1.214000e-03 -4.700000e-05 1.420000e-04 |
| 865 |
|
|
832 pv 31.423255 -3.794565 -19.083666 -4.080000e-04 8.760000e-04 9.710000e-04 |
| 866 |
|
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833 pv 24.69175 23.789096 17.193185 -5.630000e-04 -6.800000e-05 1.183000e-03 |
| 867 |
|
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834 pv -23.823295 54.090803 -30.430397 -8.620000e-04 -5.050000e-04 9.490000e-04 |
| 868 |
|
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835 pv 6.7858 -14.106077 -5.388297 -8.820000e-04 -1.300000e-03 1.403000e-03 |
| 869 |
|
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836 pv -11.216664 -24.958323 10.392755 -3.710000e-04 -4.100000e-04 -7.160000e-04 |
| 870 |
|
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837 pv 27.082097 -12.75521 -5.854917 -1.161000e-03 7.730000e-04 8.700000e-05 |
| 871 |
|
|
838 pv 23.198113 15.032225 13.064877 1.188000e-03 9.280000e-04 -6.900000e-04 |
| 872 |
|
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839 pv 23.277451 53.017722 -15.768679 2.540000e-04 1.404000e-03 -8.060000e-04 |
| 873 |
|
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840 pv -7.630046 10.711459 -7.357818 8.530000e-04 5.410000e-04 -5.890000e-04 |
| 874 |
|
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841 pv -26.29519 6.980731 -0.074149 -3.350000e-04 -1.800000e-05 -8.490000e-04 |
| 875 |
|
|
842 pv -13.874425 -12.951939 2.267204 2.237000e-03 3.170000e-04 -1.175000e-03 |
| 876 |
|
|
843 pv 29.916158 -24.572005 -25.177744 5.660000e-04 -1.952000e-03 -3.760000e-04 |
| 877 |
|
|
844 pv -41.162514 -6.224403 5.834838 -1.471000e-03 -4.890000e-04 -3.740000e-04 |
| 878 |
|
|
845 pv 7.100643 33.2901 -28.14844 8.110000e-04 1.946000e-03 4.720000e-04 |
| 879 |
|
|
846 pv -10.745596 -19.950286 19.665493 -1.131000e-03 -1.089000e-03 7.590000e-04 |
| 880 |
|
|
847 pv 4.924897 7.618603 -7.061544 -1.570000e-04 2.841000e-03 8.850000e-04 |
| 881 |
|
|
848 pv 25.585888 -0.585397 15.819739 -7.200000e-05 2.283000e-03 -5.520000e-04 |
| 882 |
|
|
849 pv -10.102898 22.2258 13.751334 -1.340000e-04 -6.600000e-04 -1.380000e-04 |
| 883 |
|
|
850 pv -18.656026 20.405363 -30.891105 9.230000e-04 -1.740000e-04 -1.634000e-03 |
| 884 |
|
|
851 pv -58.878819 24.048046 -20.453224 -1.194000e-03 -3.220000e-04 1.810000e-04 |
| 885 |
|
|
852 pv -9.976565 37.787517 68.045316 -2.688000e-03 1.280000e-04 1.073000e-03 |
| 886 |
|
|
853 pv -13.342382 28.114738 36.046911 -6.000000e-04 4.910000e-04 1.200000e-05 |
| 887 |
|
|
854 pv 21.78072 -9.913331 11.018066 -3.510000e-04 6.220000e-04 -8.980000e-04 |
| 888 |
|
|
855 pv 1.642518 -2.936708 13.172829 -1.156000e-03 -7.200000e-05 1.148000e-03 |
| 889 |
|
|
856 pv -10.554639 -0.489448 27.068415 1.179000e-03 1.007000e-03 -1.584000e-03 |
| 890 |
|
|
857 pv -33.863871 62.337742 24.852382 -4.540000e-04 1.345000e-03 -1.696000e-03 |
| 891 |
|
|
858 pv 25.353965 21.58097 9.606278 -7.050000e-04 1.068000e-03 -6.920000e-04 |
| 892 |
|
|
859 pv -14.95923 18.078054 19.0746 -2.800000e-05 1.900000e-05 -1.225000e-03 |
| 893 |
|
|
860 pv -15.881823 -24.604507 1.811814 1.037000e-03 -1.750000e-04 9.090000e-04 |
| 894 |
|
|
861 pv -27.593264 -17.322829 -21.510371 1.351000e-03 -5.380000e-04 3.850000e-04 |
| 895 |
|
|
862 pv -25.222115 6.498717 20.242904 -1.979000e-03 2.022000e-03 1.270000e-04 |
| 896 |
|
|
863 pv 3.293249 -8.781485 -12.88307 -9.150000e-04 5.330000e-04 -2.000000e-06 |
| 897 |
|
|
</StuntDoubles> |
| 898 |
|
|
</Snapshot> |
| 899 |
gezelter |
1390 |
</OpenMD> |
