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chuckv |
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<OOPSE version=4> |
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<MetaData> |
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#include "metals.md" |
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component{ |
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type = "Ni"; |
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nMol = 600; |
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} |
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targetTemp = 10.0; |
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targetPressure = 1.0; |
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forceField = "SC"; |
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forceFieldFileName = "SuttonChen.QSC.frc"; |
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//forceFieldVariant="QSC"; |
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ensemble = "NVT"; |
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dt = 4.0; |
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runTime = 1e4; |
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thermalTime = 400.0; |
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sampleTime = 1000.0; |
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seed = 985456376; |
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tempSet="true"; |
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useInitialExtendedSystemState="false"; |
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useInitialTime="false"; |
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tauThermostat = 1E3; |
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tauBarostat = 1E4; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 0 |
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Hmat: {{ 21.33205625, 0, 0 }, { 0, 24.64660468, 0 }, { 0, 0, 7766.558376 }} |
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Thermostat: -1.825283251e-05 , -1.418181788 |
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Barostat: {{ 4.567435764e-06, 2.515401977e-06, 3.369925687e-06 }, { 2.515401977e-06, 1.147714037e-06, -3.290536577e-06 }, { 3.369925687e-06, -3.290536577e-06, -7.352678128e-06 }} |
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</FrameData> |
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<StuntDoubles> |
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534 pv -5.850520695 -7.470841103 46.30173973 6.356768e-05 5.675558e-04 -4.436698e-05 |
| 575 |
|
|
535 pv -7.992986414 -8.725553725 46.29918909 2.178773e-04 3.701836e-04 -1.157197e-04 |
| 576 |
|
|
536 pv -5.883229553 -9.947944714 46.2948508 9.672366e-06 -1.817002e-06 -1.075859e-04 |
| 577 |
|
|
537 pv -11.58049233 7.273240002 38.15976937 -2.249998e-04 3.889772e-04 5.078994e-04 |
| 578 |
|
|
538 pv -11.55277561 4.829020347 38.16060257 -6.198754e-04 6.715302e-04 2.172031e-04 |
| 579 |
|
|
539 pv -10.14084909 4.807833585 40.20896723 -1.867405e-04 3.567372e-04 3.012356e-04 |
| 580 |
|
|
540 pv -10.15420724 2.348227163 40.20406871 -8.221080e-05 -2.147420e-04 4.953559e-04 |
| 581 |
|
|
541 pv -10.87055163 3.60290018 42.23345068 -5.145563e-05 2.389239e-04 -5.526922e-04 |
| 582 |
|
|
542 pv -8.738390341 2.370233233 42.26105737 1.052179e-04 -6.576833e-04 7.115714e-04 |
| 583 |
|
|
543 pv -10.85728892 1.136241484 42.24750749 3.967394e-04 2.067054e-04 -3.229068e-04 |
| 584 |
|
|
544 pv -8.726216398 -0.08463802301 42.23105397 -3.971801e-04 5.461668e-06 -2.397130e-04 |
| 585 |
|
|
545 pv -9.434845189 1.138363708 44.29767937 3.964135e-05 1.329293e-03 2.009672e-04 |
| 586 |
|
|
546 pv -7.288471564 -0.09205288796 44.27082915 2.236887e-04 -2.842422e-04 -8.824176e-05 |
| 587 |
|
|
547 pv -9.410382524 -1.322975984 44.27753221 6.031559e-04 -1.136320e-04 5.382052e-05 |
| 588 |
|
|
548 pv -7.288884263 -2.557194663 44.28472273 -5.600176e-04 2.249687e-05 3.767964e-04 |
| 589 |
|
|
549 pv -8.000728945 -1.329061941 46.31882877 1.557907e-04 -1.624748e-04 -3.444697e-04 |
| 590 |
|
|
550 pv -5.861184487 -2.549062721 46.31563629 1.782175e-04 -2.815743e-04 -1.049442e-04 |
| 591 |
|
|
551 pv -8.014739268 -3.767441077 46.30313884 -1.473280e-04 5.512038e-04 2.930319e-04 |
| 592 |
|
|
552 pv -5.872253924 -5.002343918 46.27845317 -3.180021e-04 3.898038e-04 -1.138212e-04 |
| 593 |
|
|
553 pv -11.56548685 9.754443287 38.17726486 -9.101718e-06 3.721141e-04 -6.220590e-04 |
| 594 |
|
|
554 pv -10.11900264 9.751200255 40.201063 -3.065910e-04 2.901640e-04 8.483556e-06 |
| 595 |
|
|
555 pv -10.15506997 7.27790767 40.20843342 5.212905e-05 3.723427e-04 4.430598e-04 |
| 596 |
|
|
556 pv -10.86654292 8.524698744 42.23756694 -4.823642e-04 -1.216621e-05 -8.370112e-05 |
| 597 |
|
|
557 pv -8.7113018 7.302589027 42.25158119 5.314621e-05 -1.606203e-04 -1.233292e-04 |
| 598 |
|
|
558 pv -10.84548738 6.077499492 42.22221158 4.706889e-04 -3.131490e-04 -5.941398e-05 |
| 599 |
|
|
559 pv -8.719126737 4.824449102 42.26381645 7.308423e-04 -1.688922e-04 2.392428e-04 |
| 600 |
|
|
560 pv -9.449920668 6.066894949 44.27953229 4.392223e-04 -4.728215e-04 -3.231046e-04 |
| 601 |
|
|
561 pv -7.285538438 4.839773744 44.28789295 -3.472736e-05 -1.182888e-04 -6.006979e-04 |
| 602 |
|
|
562 pv -9.427125147 3.59254698 44.28126062 -8.359844e-05 7.767218e-04 -2.026103e-04 |
| 603 |
|
|
563 pv -7.305142226 2.353850819 44.2874362 1.452333e-05 6.331672e-05 1.816620e-06 |
| 604 |
|
|
564 pv -8.031060253 3.595539938 46.29963317 -7.866768e-06 -1.655349e-04 3.371568e-04 |
| 605 |
|
|
565 pv -5.883766256 2.382036278 46.30809438 -1.060332e-04 8.646877e-05 -2.651655e-04 |
| 606 |
|
|
566 pv -8.01078376 1.12286025 46.29546965 2.212810e-04 4.033920e-04 -6.885906e-04 |
| 607 |
|
|
567 pv -5.862174412 -0.09482687569 46.30658778 6.330959e-04 1.400811e-04 7.499618e-06 |
| 608 |
|
|
568 pv -10.8655233 10.97952887 42.23374931 9.893036e-05 -7.349060e-04 1.274553e-04 |
| 609 |
|
|
569 pv -8.718819774 9.744482207 42.22811882 6.415539e-04 3.954500e-04 -9.604806e-05 |
| 610 |
|
|
570 pv -9.443001705 10.9801265 44.26058573 -3.056046e-04 9.842222e-04 -6.636405e-04 |
| 611 |
|
|
571 pv -7.300772439 9.759500089 44.27032097 -9.762118e-05 4.788385e-05 -6.671458e-06 |
| 612 |
|
|
572 pv -9.42212384 8.540434201 44.28386065 1.251783e-04 3.261344e-04 3.555633e-04 |
| 613 |
|
|
573 pv -7.298297131 7.28676174 44.29672726 2.031880e-04 -2.030271e-04 -1.205009e-04 |
| 614 |
|
|
574 pv -8.027457871 8.551985732 46.29922202 -3.430187e-04 2.416607e-05 -7.952109e-05 |
| 615 |
|
|
575 pv -5.877333508 7.313100117 46.31521985 1.242457e-04 -5.066704e-04 -1.808437e-04 |
| 616 |
|
|
576 pv -8.031886623 6.075641547 46.28843946 4.515509e-04 -7.389596e-04 -3.167981e-04 |
| 617 |
|
|
577 pv -5.914633205 4.837988478 46.30546102 -3.410103e-04 3.208444e-04 -8.674529e-05 |
| 618 |
|
|
578 pv -8.024273341 11.00297982 46.27361636 -5.577190e-04 1.781553e-04 -5.735848e-04 |
| 619 |
|
|
579 pv -5.876592716 9.764456007 46.29678454 -3.799212e-04 3.827385e-04 1.906004e-04 |
| 620 |
|
|
580 pv -11.57354722 -12.43801389 44.2573609 4.307340e-04 5.328768e-05 -6.013855e-04 |
| 621 |
|
|
581 pv -11.54110254 -7.515673918 44.24363936 7.618458e-04 1.061829e-04 -3.412498e-04 |
| 622 |
|
|
582 pv -11.5502465 -9.933879408 44.28434758 1.288269e-04 1.180966e-03 3.697901e-04 |
| 623 |
|
|
583 pv -10.14734952 -9.960648577 46.32457525 2.465353e-04 3.740437e-04 1.525215e-04 |
| 624 |
|
|
584 pv -10.15320679 -12.4204624 46.2771458 3.874394e-04 2.446298e-04 -2.294300e-04 |
| 625 |
|
|
585 pv -11.54867621 -2.586883912 44.26917853 -8.493080e-05 -1.172622e-04 3.683597e-05 |
| 626 |
|
|
586 pv -11.56409387 -5.037272826 44.25737029 1.720218e-04 1.435867e-05 -1.696472e-06 |
| 627 |
|
|
587 pv -10.13008945 -5.045687253 46.30469952 4.255881e-04 4.146728e-04 1.654224e-04 |
| 628 |
|
|
588 pv -10.11899798 -7.490904607 46.29465322 -2.497467e-04 1.387618e-04 -5.530159e-04 |
| 629 |
|
|
589 pv -11.56240877 2.375410005 44.27368402 -7.206769e-04 -1.042186e-04 -1.144993e-03 |
| 630 |
|
|
590 pv -11.53744977 -0.1052526594 44.28478302 -6.240203e-06 -1.348869e-04 -2.335043e-05 |
| 631 |
|
|
591 pv -10.14884326 -0.106262417 46.3155471 -9.577147e-05 -3.558216e-04 -4.789050e-04 |
| 632 |
|
|
592 pv -10.12084212 -2.561456027 46.28602479 8.915307e-04 6.436455e-04 -1.286903e-04 |
| 633 |
|
|
593 pv -11.56720514 7.292580026 44.27757893 -6.426365e-05 -3.645619e-04 -1.404740e-04 |
| 634 |
|
|
594 pv -11.57141468 4.8465193 44.26599957 -2.836825e-04 3.385730e-05 5.088805e-05 |
| 635 |
|
|
595 pv -10.16422601 4.834140211 46.28910685 9.943978e-05 -3.619350e-04 3.755393e-04 |
| 636 |
|
|
596 pv -10.13810782 2.371024702 46.28791089 1.722968e-04 2.325486e-04 3.318048e-05 |
| 637 |
|
|
597 pv -11.56251186 9.749010277 44.26261432 -5.917147e-04 -6.021109e-04 4.602315e-04 |
| 638 |
|
|
598 pv -10.15189621 9.78926688 46.26972452 -2.240137e-04 1.496475e-04 4.983930e-04 |
| 639 |
|
|
599 pv -10.16299209 7.308038169 46.30578102 -2.523435e-05 -1.394179e-04 5.084761e-04 |
| 640 |
|
|
</StuntDoubles> |
| 641 |
|
|
</Snapshot> |
| 642 |
|
|
</OOPSE> |
