| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
gezelter |
1315 |
<MetaData> |
| 3 |
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| 4 |
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molecule{ |
| 5 |
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name = "SPC"; |
| 6 |
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| 7 |
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atom[0]{ |
| 8 |
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type = "o*"; |
| 9 |
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position( 0.0, 0.0, -0.06461 ); |
| 10 |
|
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} |
| 11 |
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atom[1]{ |
| 12 |
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type = "h*"; |
| 13 |
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position( 0.0, 0.81649, 0.51275 ); |
| 14 |
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} |
| 15 |
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atom[2]{ |
| 16 |
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type = "h*"; |
| 17 |
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position( 0.0, -0.81649, 0.51275 ); |
| 18 |
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} |
| 19 |
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| 20 |
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rigidBody[0]{ |
| 21 |
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members(0, 1, 2); |
| 22 |
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} |
| 23 |
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} |
| 24 |
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|
| 25 |
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molecule { |
| 26 |
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name = "Obridge"; |
| 27 |
|
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atom[0] { type = "ob"; } |
| 28 |
|
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} |
| 29 |
|
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molecule { |
| 30 |
|
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name = "SiTet"; |
| 31 |
|
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atom[0] { type = "st"; } |
| 32 |
|
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} |
| 33 |
|
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component{ |
| 34 |
|
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type = Obridge; |
| 35 |
|
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nMol = 384; |
| 36 |
|
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} |
| 37 |
|
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component{ |
| 38 |
|
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type = SiTet; |
| 39 |
|
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nMol = 192; |
| 40 |
|
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} |
| 41 |
|
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component{ |
| 42 |
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type = SPC; |
| 43 |
|
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nMol = 36; |
| 44 |
|
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} |
| 45 |
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|
| 46 |
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forceField = "CLAY"; |
| 47 |
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targetTemp = 300; |
| 48 |
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targetPressure = 1; |
| 49 |
|
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ensemble="NVE"; |
| 50 |
|
|
tauThermostat = 1000; |
| 51 |
|
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tauBarostat = 5e4; |
| 52 |
|
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dt = 2.0; |
| 53 |
|
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runTime = 3e5; |
| 54 |
|
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statusTime = 10.0; |
| 55 |
|
|
sampleTime = 500; |
| 56 |
gezelter |
1725 |
cutoffMethod = "shifted_force"; |
| 57 |
gezelter |
1315 |
electrostaticScreeningMethod = "damped"; |
| 58 |
|
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dampingAlpha = 0.185; |
| 59 |
|
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cutoffRadius = 10.0; |
| 60 |
|
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</MetaData> |
| 61 |
|
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<Snapshot> |
| 62 |
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<FrameData> |
| 63 |
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Time: 100000 |
| 64 |
|
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Hmat: {{ 22.90095047, 0, 0 }, { 0, 22.7409478, 0 }, { 0, 0, 30.27135815 }} |
| 65 |
|
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Thermostat: 0.0, 0.0 |
| 66 |
|
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 67 |
|
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</FrameData> |
| 68 |
|
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| 182 |
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| 319 |
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| 321 |
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| 322 |
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| 452 |
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|
|
519 pv 5.630633125 4.897879445 0.5748154061 3.589091e-03 -1.721906e-03 -3.386318e-03 |
| 589 |
|
|
520 pv -5.719925675 4.872106554 9.192115179 1.821183e-03 1.308510e-03 -1.593468e-03 |
| 590 |
|
|
521 pv 5.79412985 8.312302505 -14.79523913 6.141529e-04 -1.520384e-03 9.288189e-05 |
| 591 |
|
|
522 pv 4.517948565 -6.555512146 8.163479544 1.592202e-03 1.251062e-03 -4.011566e-03 |
| 592 |
|
|
523 pv -6.888187894 -3.02097139 1.696372235 -1.794158e-03 3.929145e-03 -3.190824e-03 |
| 593 |
|
|
524 pv 4.324806304 -3.083274536 8.102265941 6.926140e-04 -4.205010e-04 -3.154815e-03 |
| 594 |
|
|
525 pv -6.828779626 -6.513830162 1.561090558 3.312905e-03 -1.327606e-03 -3.899615e-04 |
| 595 |
|
|
526 pv -5.515970672 8.387605792 9.290922888 3.701455e-03 -3.182015e-03 -2.451155e-03 |
| 596 |
|
|
527 pv 5.767455776 4.98531 -14.65092262 8.343308e-04 1.937237e-03 1.627709e-03 |
| 597 |
|
|
528 pv -9.370490715 5.066928634 -5.936131846 2.296159e-03 1.609270e-03 2.800380e-03 |
| 598 |
|
|
529 pv 2.200773917 8.356367303 0.5967437675 1.574203e-03 3.232019e-04 6.498220e-04 |
| 599 |
|
|
530 pv 8.17038704 -6.521232392 -6.861450044 1.017220e-03 -1.868024e-03 1.078396e-03 |
| 600 |
|
|
531 pv -3.49000076 -2.866788174 -13.50919141 3.283967e-03 9.915502e-04 -7.962903e-04 |
| 601 |
|
|
532 pv 8.156500349 -2.90346037 -6.918394724 2.010471e-03 -1.297402e-03 -8.761051e-04 |
| 602 |
|
|
533 pv -3.425631278 -6.301482985 -13.51127637 7.475753e-04 5.459724e-03 1.514469e-03 |
| 603 |
|
|
534 pv -9.28523751 8.392404606 -6.206506347 -1.036634e-03 -2.979053e-04 1.161883e-03 |
| 604 |
|
|
535 pv 2.120355434 4.949689021 0.5679982841 9.221556e-04 5.320611e-03 -3.429104e-03 |
| 605 |
|
|
536 pv -9.212952641 4.824419433 9.188393162 8.691212e-04 5.268450e-04 3.929356e-03 |
| 606 |
|
|
537 pv 2.20121664 8.458124983 -14.49271214 -2.867987e-04 9.158038e-04 2.437211e-04 |
| 607 |
|
|
538 pv 8.00221277 -6.408059503 8.179668517 -4.146041e-03 2.340304e-03 3.737529e-04 |
| 608 |
|
|
539 pv -3.350092756 -2.917308274 1.65367756 1.550802e-03 3.408465e-03 6.831127e-04 |
| 609 |
|
|
540 pv 7.980941073 -2.955629377 8.129921915 2.320813e-03 1.146506e-03 -6.455210e-03 |
| 610 |
|
|
541 pv -3.250659768 -6.42067752 1.566898618 9.985039e-04 -2.695367e-03 3.454338e-03 |
| 611 |
|
|
542 pv -9.071919192 8.449987321 9.320646046 -6.126281e-03 -1.489475e-03 2.718293e-03 |
| 612 |
|
|
543 pv 2.136960654 4.998824788 -14.53832221 -4.743243e-04 -4.384877e-03 1.069400e-04 |
| 613 |
|
|
544 pv -10.39546948 3.801309606 -9.063182047 -5.861102e-03 1.746885e-03 9.052021e-04 |
| 614 |
|
|
545 pv 1.041484396 9.396778756 -11.25045231 -2.896682e-03 1.331735e-03 4.973182e-04 |
| 615 |
|
|
546 pv 9.309272337 -7.736577405 -3.63176272 4.742352e-03 3.326084e-03 -3.936225e-03 |
| 616 |
|
|
547 pv -2.290815264 -2.004637861 -1.656581414 -3.225821e-04 -2.272348e-03 -1.353336e-03 |
| 617 |
|
|
548 pv 9.10916861 -1.95344618 -3.600084976 4.783086e-04 -4.253156e-04 -1.946751e-03 |
| 618 |
|
|
549 pv -2.154826556 -7.418080881 -1.722728315 2.462213e-03 -8.307903e-04 3.167687e-03 |
| 619 |
|
|
550 pv -10.56824156 9.327167375 -9.310463209 1.753549e-03 1.925471e-03 -5.300341e-03 |
| 620 |
|
|
551 pv 1.088763904 3.847219014 -11.23947073 -5.552550e-03 -6.451515e-04 1.136579e-03 |
| 621 |
|
|
552 pv -10.45856568 3.895725649 6.00031325 -8.285285e-04 -4.412520e-03 2.496575e-03 |
| 622 |
|
|
553 pv 1.028537615 9.274989958 3.850485624 2.029991e-03 -1.562196e-03 3.483064e-04 |
| 623 |
|
|
554 pv 9.145458706 -7.38535903 11.34539536 -2.836185e-04 3.785252e-03 1.124425e-03 |
| 624 |
|
|
555 pv -2.210754796 -1.949298842 13.57760088 4.243219e-03 -1.790094e-03 -6.108338e-05 |
| 625 |
|
|
556 pv 9.159512918 -1.921987978 11.34312577 3.171691e-04 -3.735165e-03 3.438561e-03 |
| 626 |
|
|
557 pv -2.16384377 -7.380738814 13.58251913 1.982977e-03 -1.310492e-03 1.009975e-03 |
| 627 |
|
|
558 pv -10.32165617 9.416850174 6.024355921 2.257295e-04 7.059317e-04 5.334792e-04 |
| 628 |
|
|
559 pv 1.045052404 3.870464005 3.880691237 2.307809e-03 -9.396615e-05 -2.503336e-04 |
| 629 |
|
|
560 pv -7.693975608 4.946499495 -11.08855349 -2.542808e-03 2.736179e-03 -1.939133e-03 |
| 630 |
|
|
561 pv 3.803043543 8.295809117 -9.385715137 4.416275e-03 5.124406e-04 -1.502176e-03 |
| 631 |
|
|
562 pv 6.579173527 -6.647876177 -1.761476273 -6.942743e-03 5.076955e-03 -1.852204e-04 |
| 632 |
|
|
563 pv -5.041931551 -3.054712997 -3.681695306 -2.783349e-03 -2.755165e-03 -4.149344e-03 |
| 633 |
|
|
564 pv 6.383680005 -3.152344916 -1.611870462 -1.662895e-03 -2.297774e-03 -2.797776e-03 |
| 634 |
|
|
565 pv -4.986411807 -6.502851026 -3.704823954 2.173709e-03 -2.407037e-03 -1.558752e-03 |
| 635 |
|
|
566 pv -7.695576322 8.519824361 -11.27373452 -1.655875e-03 -7.758352e-04 6.703372e-04 |
| 636 |
|
|
567 pv 3.831320575 4.861591173 -9.234622669 -6.356909e-03 1.200348e-03 1.357212e-03 |
| 637 |
|
|
568 pv -7.745883802 4.776347687 3.956938954 4.274764e-03 -1.864626e-03 -4.452255e-04 |
| 638 |
|
|
569 pv 3.792915337 8.348468945 5.717114323 4.109859e-03 1.148063e-03 -4.083927e-03 |
| 639 |
|
|
570 pv 6.426665419 -6.628265411 13.42193261 -4.977364e-04 -2.839685e-03 4.323201e-03 |
| 640 |
|
|
571 pv -4.942647175 -2.859824738 11.54133814 4.248331e-04 2.054858e-03 -3.084341e-03 |
| 641 |
|
|
572 pv 6.443966606 -3.116242912 13.31022389 2.578259e-03 -2.198054e-04 4.555021e-03 |
| 642 |
|
|
573 pv -4.78841358 -6.332191406 11.57220064 2.761050e-03 -4.443560e-03 1.721662e-05 |
| 643 |
|
|
574 pv -7.635245616 8.309829501 4.053031499 9.433452e-04 6.883661e-03 2.767461e-04 |
| 644 |
|
|
575 pv 3.750119175 4.846372479 5.874337244 -2.047535e-03 -3.980254e-03 1.000789e-03 |
| 645 |
|
|
576 pvqj 25.89016485 6.664807344 -5.039616256 -6.219422e-03 -1.489533e-02 1.657444e-03 2.648078e-01 5.974037e-01 5.913482e-01 4.725388e-01 2.329672e-02 -3.841731e-03 4.481371e-03 |
| 646 |
|
|
577 pvqj -0.2587096717 6.159598738 -4.176745793 -8.847520e-04 2.461319e-03 -2.347707e-03 3.438323e-01 -7.245852e-01 5.953619e-01 4.795666e-02 1.589132e-02 2.941807e-03 -1.308974e-02 |
| 647 |
|
|
578 pvqj -10.41080643 -13.97739278 14.65499863 -2.096324e-03 3.255968e-03 -8.336167e-03 8.274164e-02 7.526596e-01 -4.732284e-01 -4.502359e-01 -7.921181e-03 -2.029728e-02 1.374176e-02 |
| 648 |
|
|
579 pvqj 20.51638613 -4.706454657 -6.318068172 1.349235e-03 -8.137592e-03 -5.424739e-04 2.209587e-01 7.601576e-01 4.005012e-01 4.614503e-01 5.302134e-03 -5.694967e-03 -2.162600e-02 |
| 649 |
|
|
580 pvqj 0.6869330598 7.405432009 -7.454956145 3.276950e-03 -3.100709e-03 1.634860e-03 6.087829e-01 -4.344762e-01 -2.456819e-01 6.166476e-01 3.073725e-02 6.283528e-03 -2.673321e-02 |
| 650 |
|
|
581 pvqj 5.751032419 -38.29658829 -3.78469388 -2.351620e-03 -1.550205e-03 -3.710526e-04 2.448205e-01 -7.139625e-01 -2.359034e-01 -6.121030e-01 3.813405e-02 -8.841037e-03 -5.079859e-03 |
| 651 |
|
|
582 pvqj 0.5800041968 -7.009660564 22.19147876 3.330749e-03 -4.891809e-03 6.312783e-03 7.370859e-01 4.625317e-01 5.883508e-02 4.891903e-01 5.706352e-03 5.271417e-04 2.041470e-02 |
| 652 |
|
|
583 pvqj 10.22122469 6.536262327 -2.466739648 2.078068e-03 3.513678e-03 -1.885706e-03 1.858671e-01 -1.371117e-01 7.308149e-01 -6.423110e-01 -1.499328e-03 8.478624e-03 -3.562602e-02 |
| 653 |
|
|
584 pvqj -0.658968054 -9.269506364 10.23546066 3.357351e-03 -1.984795e-03 3.905490e-03 2.887385e-01 -6.286163e-01 7.124389e-01 -1.179083e-01 1.041052e-02 4.049385e-04 1.063030e-02 |
| 654 |
|
|
585 pvqj -3.015001834 5.649709352 -2.220400079 -2.270953e-03 4.529239e-03 -4.833237e-03 1.641741e-01 9.036861e-01 -2.108709e-01 3.345621e-01 7.433578e-02 3.677602e-02 1.126140e-03 |
| 655 |
|
|
586 pvqj 10.10637855 -15.71926243 -16.50050042 -4.283226e-03 -6.958558e-03 1.038676e-02 3.395587e-01 -5.390632e-01 -4.593619e-01 6.189486e-01 -3.390183e-02 -6.024797e-03 -3.657138e-02 |
| 656 |
|
|
587 pvqj 0.911710772 -5.420499321 -11.30607752 1.979610e-04 -1.093000e-03 5.086574e-03 8.175629e-01 5.164469e-01 -2.096948e-01 1.445735e-01 -2.600100e-02 -5.611692e-04 6.978551e-03 |
| 657 |
|
|
588 pvqj -7.93616538 6.730643781 -17.54869924 2.035119e-03 1.552472e-03 -3.838527e-03 9.566201e-01 6.425351e-02 -1.060046e-02 2.839666e-01 -2.723209e-02 2.317799e-02 -2.759916e-02 |
| 658 |
|
|
589 pvqj 9.450063101 -5.767187705 18.80398813 1.016119e-02 4.226567e-04 2.191562e-03 8.601040e-01 9.077533e-04 -3.778342e-01 3.427267e-01 5.901256e-03 6.671534e-03 -1.129898e-02 |
| 659 |
|
|
590 pvqj 9.59552545 7.635604195 -13.37100768 2.016851e-03 1.741447e-03 4.146197e-04 7.376938e-01 1.861746e-01 -7.673011e-02 6.444062e-01 -2.450037e-02 -2.114081e-03 -1.607447e-02 |
| 660 |
|
|
591 pvqj -11.23822333 -18.00039822 14.93633444 -7.343966e-03 2.500196e-03 6.159166e-03 3.538832e-01 -5.040725e-01 7.268737e-01 3.038621e-01 -2.276349e-02 -6.131484e-03 -2.843920e-02 |
| 661 |
|
|
592 pvqj 20.77748021 8.603264923 -4.79443943 -7.395055e-04 4.055130e-04 1.195955e-02 6.290330e-01 -5.495208e-01 2.330955e-01 4.980069e-01 -3.268805e-03 2.373056e-03 -2.009539e-03 |
| 662 |
|
|
593 pvqj 8.657021763 -16.00881782 -19.82288653 1.481788e-03 -4.185182e-03 1.051839e-03 3.137937e-02 3.936081e-01 9.005044e-01 1.821534e-01 -3.760692e-02 7.534548e-03 4.853238e-03 |
| 663 |
|
|
594 pvqj -3.617360709 -17.23713105 15.31282536 1.737962e-04 4.965569e-03 2.265575e-03 7.220180e-01 -3.620804e-01 5.164881e-01 -2.843024e-01 -3.008917e-02 -4.326479e-03 3.187323e-02 |
| 664 |
|
|
595 pvqj -1.285347797 -15.36912707 13.879691 1.255356e-03 -2.940046e-04 3.060847e-03 8.356227e-01 -1.457152e-01 4.828639e-01 2.175872e-01 -1.416845e-02 1.499907e-02 -1.643046e-02 |
| 665 |
|
|
596 pvqj 4.01799899 -4.378616889 -12.62788922 -6.929710e-03 -7.903641e-03 3.572198e-03 3.453740e-01 5.472738e-01 -6.951530e-01 -3.130025e-01 3.261361e-03 -1.275502e-02 2.343399e-02 |
| 666 |
|
|
597 pvqj -0.6534335922 3.418269306 9.406594467 5.682397e-03 -6.236175e-03 1.593127e-03 8.553744e-01 -3.613002e-01 6.394936e-02 3.656600e-01 -6.993889e-04 3.617336e-03 -4.643335e-03 |
| 667 |
|
|
598 pvqj 11.88103248 -8.867080147 -0.3153434015 6.241734e-03 3.794414e-03 -4.662380e-03 8.344073e-02 2.661596e-01 4.869946e-01 8.276672e-01 1.511428e-02 9.325225e-03 -2.317689e-02 |
| 668 |
|
|
599 pvqj -1.380869699 -15.66896823 7.933570621 3.918269e-03 3.302066e-03 -1.300298e-03 8.086412e-01 -5.541238e-01 1.409966e-01 -1.384418e-01 1.172648e-02 1.057085e-02 5.822049e-03 |
| 669 |
|
|
600 pvqj -9.267189835 -15.88461537 -0.4661962508 -3.806646e-04 -2.296741e-03 -2.795620e-03 1.373193e-01 -3.338072e-01 -4.444946e-01 -8.198419e-01 -1.161548e-02 -1.483905e-02 1.010183e-02 |
| 670 |
|
|
601 pvqj -11.60315988 -17.93739402 1.050747621 2.469932e-03 1.193016e-03 -6.346390e-03 6.258254e-01 -5.967719e-01 -8.421636e-02 -4.950893e-01 -3.408870e-02 -1.345213e-02 3.578239e-03 |
| 671 |
|
|
602 pvqj -11.45492716 17.34603157 16.13082502 -6.357913e-04 5.230184e-03 -5.498172e-03 7.934819e-01 -1.084955e-01 1.569503e-02 5.986391e-01 -1.063836e-03 3.815290e-03 1.047018e-02 |
| 672 |
|
|
603 pvqj -16.47769656 17.87611931 -10.19284192 -1.411467e-03 8.445953e-04 -7.628575e-03 5.513073e-01 -1.608769e-01 -8.092593e-01 -1.236056e-01 -1.853969e-02 3.654649e-03 1.030923e-02 |
| 673 |
|
|
604 pvqj 22.57669168 27.01099485 -6.90130711 1.708785e-03 -1.834090e-03 -3.682508e-03 2.919044e-01 2.164929e-01 2.215918e-01 9.048866e-01 1.379207e-02 3.950316e-03 1.144335e-02 |
| 674 |
|
|
605 pvqj 9.598159082 10.2310849 0.4728029516 6.299434e-03 6.314454e-03 -2.362538e-03 2.330724e-01 -8.736942e-01 4.030991e-01 -1.408786e-01 -8.971788e-03 -9.114314e-04 -7.524699e-02 |
| 675 |
|
|
606 pvqj -1.286950364 -13.3509921 10.47439607 -6.288517e-03 8.616907e-04 -1.534971e-03 7.455711e-01 -2.574152e-01 -5.278623e-01 -3.149961e-01 -3.902157e-04 1.466963e-02 -1.555946e-02 |
| 676 |
|
|
607 pvqj -2.094172415 42.40005489 -9.264231857 7.056250e-04 3.085367e-03 -4.803028e-03 1.029903e-01 5.290265e-01 -8.367871e-01 -9.649515e-02 -9.127352e-03 8.702148e-03 -2.850236e-02 |
| 677 |
|
|
608 pvqj -12.16534999 7.455413712 2.618431448 3.462066e-03 2.726400e-03 -5.794023e-04 1.480020e-01 -1.292524e-02 -6.433075e-01 -7.510552e-01 6.700069e-03 -3.052733e-02 2.189146e-02 |
| 678 |
|
|
609 pvqj -27.47860744 6.358342032 0.3808414971 -2.824553e-03 -4.421473e-03 -6.381796e-04 1.782117e-01 -4.008817e-01 8.931707e-01 -9.889673e-02 -3.528287e-02 1.388821e-02 4.512657e-02 |
| 679 |
|
|
610 pvqj 25.24878045 6.597080337 11.57400178 -8.277521e-04 -3.800464e-03 -2.264278e-03 2.528979e-02 3.108968e-01 -9.469867e-01 -7.694004e-02 -6.227616e-03 -1.457788e-03 9.697609e-03 |
| 680 |
|
|
611 pvqj 5.609849363 7.266479174 11.22882353 9.720195e-04 -1.323554e-03 -5.607156e-04 6.429278e-01 3.561058e-01 -1.574207e-03 6.781077e-01 1.254474e-02 -5.915196e-03 1.628829e-02 |
| 681 |
|
|
</StuntDoubles> |
| 682 |
|
|
</Snapshot> |
| 683 |
gezelter |
1390 |
</OpenMD> |
