ITEM: TIMESTEP 50000 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0443285 24.8787 -0.0443285 24.8787 -0.0443285 24.8787 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4796 23.3182 20.818 -0.00486771 -0.00170367 0.00139728 5.33796 -0.0764805 -0.383092 2 2 H 18.2471 23.2535 20.1803 -0.0136265 0.00399603 -0.00986222 1.63989 -4.59995 3.45033 3 2 H 17.806 23.1594 21.7498 0.00839003 -0.00813376 -0.00425323 -4.20509 -0.694553 0.432289 4 1 O 2.43719 19.1077 19.4902 -0.00669469 -0.00630453 0.00224862 -8.29308 14.9862 -6.38954 5 2 H 2.45027 19.4489 18.5503 0.0151672 -0.0053856 0.00281564 0.53154 1.80219 1.5191 6 2 H 2.2891 19.8705 20.1197 0.0182067 -0.00127618 0.00215027 -2.26399 -4.00519 2.16106 7 1 O 4.17662 3.07024 0.853731 0.00107001 0.002567 -0.00182541 2.47128 4.30983 5.97979 8 2 H 3.40376 2.58807 1.26629 0.00677255 0.00367205 0.0103502 1.59225 -4.48266 -4.40058 9 2 H 3.84193 3.69239 0.145978 -0.00924297 0.00368094 0.00392356 0.698994 -2.65605 -1.48487 10 1 O 6.66033 23.3511 24.8158 0.00305058 -0.00606502 0.00359299 -3.60139 1.26116 -0.763201 11 2 H 6.53311 22.3633 -0.0167082 0.0071969 -0.00774778 -0.0080288 1.78323 1.01892 5.04853 12 2 H 7.49106 23.5333 24.2898 0.017213 0.0039103 0.0292636 -2.72124 -1.89572 0.378158 13 1 O 7.65038 2.65024 4.49211 -0.000357327 -0.00551498 -0.00227451 2.13535 4.86781 -6.63802 14 2 H 8.36251 2.13726 4.01281 0.0131005 0.00251396 0.00901264 1.95661 1.4321 3.68503 15 2 H 7.22617 2.06523 5.18336 -0.00251772 -0.00933028 -0.00671971 1.80775 2.10561 1.49404 16 1 O 17.5611 14.8422 22.9191 -0.00239203 0.00558968 -0.00283817 0.797803 0.899029 6.8254 17 2 H 18.4393 14.6497 23.3569 -0.00496884 0.0130424 0.00577846 -0.976801 -1.88694 0.0998082 18 2 H 17.4028 14.182 22.1849 -0.0026048 -0.0131598 0.0139631 -1.62052 2.25599 1.36252 19 1 O 14.372 22.796 23.1434 0.00430111 0.000232957 0.00141721 -4.3792 0.708437 4.46253 20 2 H 14.7423 22.0388 23.6815 0.000394199 0.000359097 0.00442253 0.442892 -1.61656 -3.30814 21 2 H 13.5704 22.4825 22.6345 -0.00171991 0.00426443 0.00826252 2.2125 1.14071 -3.15896 22 1 O 17.0033 1.4633 22.1297 0.000229336 0.00432268 0.00526386 -51.2313 -1.92347 8.95375 23 2 H 16.6565 1.27245 21.2114 -0.00293322 0.00166961 0.00692999 -3.62022 2.65473 0.564242 24 2 H 17.9578 1.17195 22.1927 0.00270854 0.0112639 0.000599782 -0.235079 10.4524 -4.47761 25 1 O 1.46294 3.54492 0.170792 -0.00992917 -0.00216219 -0.00720382 -4.06566 7.67831 9.66132 26 2 H 0.708002 3.16236 24.5612 -0.0169821 0.00917197 -0.00552362 6.80511 -3.62093 -4.96595 27 2 H 1.6119 4.49652 24.825 -0.0140934 0.00393513 0.0117598 1.15204 -1.76264 -1.56252 28 1 O 6.39989 14.104 3.89197 -0.0059887 -0.00289986 0.0050905 9.00636 0.464462 3.47863 29 2 H 6.80585 14.3237 3.00487 0.0115317 -0.00140414 0.0133892 -0.507269 -7.42732 -0.696509 30 2 H 5.77985 14.8392 4.16601 0.00145329 0.00465101 0.00193789 -2.25568 -0.690961 -6.59242 31 1 O 8.69232 1.60695 21.4244 -0.00359904 -0.00790893 0.00196144 0.245913 -4.29003 3.08715 32 2 H 9.10753 1.56837 20.5155 0.0111889 0.00578534 0.00802759 -4.96332 -3.92785 -0.366416 33 2 H 7.70872 1.44324 21.3487 -0.00686706 0.0212495 -0.0196752 2.19648 4.75214 7.97377 34 1 O 8.0769 8.50847 6.3102 -0.00264565 0.0039989 -0.00231616 9.22902 8.69782 -1.71947 35 2 H 8.87812 9.1061 6.3398 0.00995881 -0.0140998 0.0255345 -4.67771 2.06374 -2.85079 36 2 H 7.25406 9.06055 6.17549 0.0123715 0.0245306 -0.0105899 -0.0335386 -4.16318 -0.284329 37 1 O 7.23505 8.92743 23.7407 0.00221437 0.0090666 1.70464e-05 -11.0281 5.85725 -1.27117 38 2 H 6.76191 8.61082 24.5628 0.00887726 -0.0165759 -0.00596088 1.6194 -2.26907 -2.34807 39 2 H 8.16441 9.20959 23.9788 -0.000724689 0.0158485 0.00382057 1.96304 -8.91636 -1.64107 40 1 O 17.3141 0.695384 15.5531 0.00125875 -0.00347382 -0.00543377 -5.33299 -5.39649 -0.430616 41 2 H 17.4005 0.285768 14.645 0.00860887 -0.00409407 -0.00452615 4.1532 1.06585 0.295598 42 2 H 18.2208 0.941674 15.8953 -0.000133961 -0.0166054 0.007912 -3.64542 2.64494 3.09352 43 1 O 19.7725 1.74142 3.00254 -0.000977479 -0.000317311 -0.00283622 -1.86464 4.60438 -5.06042 44 2 H 18.9755 1.99227 2.45315 0.00149443 -0.00709544 -0.00964699 -0.0944922 -0.661729 0.274182 45 2 H 19.8766 0.746849 3.0041 -0.000363871 -0.000303529 0.0090842 -0.330431 0.962042 0.906489 46 1 O 23.8465 1.66752 6.21566 -0.00113336 -0.010729 -0.00288501 0.0956686 -5.41725 1.89423 47 2 H 23.8638 1.04758 5.4312 0.0228142 -0.000432406 -0.0105644 2.07313 3.09998 0.155683 48 2 H 22.9495 2.1054 6.27477 -0.00488904 -0.0158015 -0.0211134 1.23207 -0.596524 -0.399131 49 1 O 22.4616 8.81525 12.4187 -0.000548611 -0.00195406 0.000789704 -7.19442 -0.309598 -12.4766 50 2 H 22.5809 7.88386 12.0747 -0.00548216 -0.00877405 0.0173983 -5.3924 -0.861889 3.22207 51 2 H 21.4868 9.03618 12.4512 -9.43282e-06 -0.000385662 0.00811591 0.943573 2.84698 6.6242 52 1 O 2.60079 3.84352 22.2384 -0.0057288 0.00448701 -0.00629668 8.91577 3.22474 1.89086 53 2 H 2.46543 2.89354 22.5198 0.00106494 0.0050237 -0.000955831 -1.48595 1.25245 0.805148 54 2 H 2.85385 3.87181 21.2713 -0.00921357 0.00109947 -0.00737942 -1.43147 -1.1691 -0.0230866 55 1 O 4.99919 9.30401 4.37428 0.00105623 -0.00148185 0.00101714 0.2471 4.42112 -8.21525 56 2 H 5.56643 9.88316 3.78876 0.0105832 -0.0135278 -0.0017788 2.77488 -1.05974 2.42799 57 2 H 4.48792 8.65717 3.80841 -0.00221202 -0.00232819 0.00480433 3.63869 -0.486466 -2.19312 58 1 O 11.354 10.7902 8.74818 -0.00173039 -0.00484507 0.00547322 -5.26313 -5.74557 -7.65127 59 2 H 11.564 9.98699 9.30567 0.00695297 -0.0138299 -0.0105955 -1.56977 1.78683 0.668579 60 2 H 10.6786 10.5457 8.05241 0.0111338 -0.00160378 -0.00825178 0.707469 1.01601 -0.216057 61 1 O 6.41835 13.8441 20.3589 -0.00211585 -0.000824876 -0.00326187 0.670766 7.61995 1.96242 62 2 H 6.42528 14.1973 21.2944 -0.00808745 0.00301938 -0.00458806 0.332393 -3.70854 1.19688 63 2 H 7.13177 13.1505 20.2592 0.00940645 0.0104927 -0.000403125 -3.36338 -1.28183 -2.00277 64 1 O 20.2949 24.0821 3.2989 -0.00320254 -0.0042961 0.00194276 -10.2763 -4.42087 4.5533 65 2 H 20.4132 24.1756 4.28747 -0.0106236 -0.00322428 0.00280011 -2.01082 -0.873839 0.0180291 66 2 H 19.4945 23.5128 3.11133 -0.00194971 -0.00439568 -0.00348012 -3.33767 4.69096 -1.05674 67 1 O 20.9199 8.38058 24.7084 -0.00511586 -0.00195852 0.00201676 -1.5173 10.5648 9.91661 68 2 H 21.2384 8.71311 0.673074 0.006919 -3.80616e-05 -0.00293526 -1.30502 -0.419544 0.606089 69 2 H 19.9303 8.50702 24.6406 -0.00578525 -7.16206e-05 0.0142656 -0.102002 -4.37109 1.93105 70 1 O 4.43805 5.12374 2.69664 0.00101174 0.002534 -0.00547169 -2.91773 -3.09346 2.26312 71 2 H 3.62971 5.63877 2.41144 -0.0122888 -0.010256 0.00886136 2.11705 1.14037 1.85908 72 2 H 4.55778 4.33245 2.09703 -0.00716816 -0.00541649 0.00326164 0.248012 1.14934 -0.139309 73 1 O 24.018 8.7512 2.35391 -0.00321185 0.00295332 0.00129213 -4.01353 0.780015 0.680468 74 2 H 24.0864 7.8925 2.86179 -0.0156468 0.00451846 0.00577455 2.68486 -0.343203 -2.54017 75 2 H 24.2316 9.51593 2.96181 -0.0059481 0.0040708 0.000966415 -0.433577 -1.01614 0.842643 76 1 O 10.0862 14.5122 13.7493 0.00364073 -0.00407349 0.00206269 -2.64372 0.254139 -5.99355 77 2 H 9.46494 14.7128 12.9919 -0.0215121 -0.0177698 0.0189597 2.70593 -0.182181 1.18743 78 2 H 9.94579 15.179 14.4812 0.00459722 -0.0108307 0.00849587 0.220066 -1.68387 0.483016 79 1 O 17.312 9.56349 6.38795 -0.00195501 0.00607673 0.000845875 -2.87171 24.8807 -4.83611 80 2 H 17.7097 10.0449 7.16905 0.000110346 0.0113505 -0.00334447 -9.62681 -3.14208 6.79057 81 2 H 17.7333 8.66053 6.30326 0.00228563 0.00785727 0.00207501 -3.74857 0.0312821 3.07667 82 1 O 9.53058 14.2438 23.7576 0.00445704 -0.00391242 0.00448526 4.19409 -0.666133 -4.13543 83 2 H 9.60057 14.5789 22.818 -0.0116425 -0.00416515 0.00311856 0.389319 1.69334 1.40554 84 2 H 9.33231 15.0087 24.3704 0.0155521 -0.00358403 0.00777994 0.656026 -1.46368 0.549378 85 1 O 9.90183 10.7098 6.00766 -0.00263026 0.00141549 -0.00394026 4.26458 4.05591 4.02608 86 2 H 10.7408 10.2988 5.65091 -0.00499883 0.00646384 -0.0154919 -4.10025 -2.14884 -5.15566 87 2 H 9.60426 11.4436 5.39687 -0.0215056 -0.00757879 -0.00564292 -2.87941 -1.30328 2.21875 88 1 O 17.4206 2.63349 1.37092 0.00212646 -0.0050168 0.00314739 0.276877 -6.26008 -1.5014 89 2 H 16.6512 3.26805 1.4441 0.0171983 0.0120948 0.0141856 1.60756 -1.48254 0.221058 90 2 H 17.0839 1.69353 1.42678 -0.015312 0.00284858 0.0312803 3.91067 1.87643 5.40477 91 1 O 21.3368 9.34749 2.51769 0.00431027 0.00360831 0.00260881 1.56474 -1.77402 -8.75784 92 2 H 22.3349 9.3247 2.45917 0.00368826 -0.0158456 -0.00142645 -1.08725 -4.04609 2.97838 93 2 H 21.0075 8.49706 2.92795 -0.00976958 0.0155835 0.0162233 -3.17338 4.94071 3.34485 94 1 O 7.6523 11.2727 19.3867 0.000912724 0.0031036 0.00288271 -1.40041 3.71111 3.55799 95 2 H 7.20839 10.9973 20.2394 -0.00359924 0.00590335 0.00152258 -0.741592 -1.92081 -1.30256 96 2 H 6.95919 11.4081 18.6787 0.00433979 0.00353941 -0.000488266 1.18277 -1.32949 -0.75118 97 1 O 0.736949 17.1131 20.371 0.00627677 -0.00067761 0.00323601 0.773982 -4.5339 2.28095 98 2 H 24.6899 17.2526 20.1721 0.00249038 -0.00253772 0.020009 1.46242 -0.00601028 -1.19258 99 2 H 1.26256 17.8924 20.0299 0.000545778 -0.00621423 -0.0184675 -0.791579 -1.21809 1.50759 100 1 O 9.72168 15.9323 16.2744 -0.00507962 0.0043405 0.00156643 0.722274 -2.78728 -1.29891 101 2 H 10.7073 16.088 16.2088 -0.00303987 0.000112602 0.0209713 -1.52859 0.748829 -1.62868 102 2 H 9.55238 15.0319 16.6751 -0.0168601 0.00491718 -0.00192405 1.87155 0.477193 0.383407 103 1 O 1.51994 10.5781 17.9343 -0.00409031 -0.00579137 0.00514119 -5.44808 -2.03771 -11.5316 104 2 H 2.32114 11.1498 17.7575 0.0101035 -0.0295627 -0.00795158 -1.37059 -0.410644 8.48279 105 2 H 0.691432 11.1331 17.8594 0.00927316 0.0119281 -0.0125441 1.48168 -0.92292 3.73616 106 1 O 3.21713 16.8287 23.1896 0.0043773 0.00312537 -0.000727621 -6.16127 -11.5468 14.9475 107 2 H 2.4466 17.036 23.7923 0.010572 -0.0133324 0.0130056 -1.72044 0.63099 -3.79801 108 2 H 2.98851 16.0432 22.6145 0.00595397 0.00633319 -0.00584763 -1.51679 3.821 -4.04775 109 1 O 19.4672 9.82242 10.4816 0.00178426 0.000975807 -0.0013817 7.49186 6.28071 7.28378 110 2 H 18.8467 9.62332 11.2401 0.0101971 -0.0115674 0.00230369 1.02728 0.684266 -0.233864 111 2 H 19.637 8.98545 9.96138 0.0139607 0.00477204 -0.00366659 -3.3964 2.32959 -2.4689 112 1 O 13.4643 13.4979 16.8936 -0.00184173 0.00660011 0.00427331 -5.88085 0.69612 -0.285485 113 2 H 13.4106 12.6522 17.4245 0.00515981 5.49176e-05 -0.00531723 6.60503 1.68288 1.80279 114 2 H 13.194 14.2702 17.4686 0.00970258 0.000141131 0.0184841 3.43217 -0.132926 -0.176146 115 1 O 17.0066 9.43071 3.75251 0.000754084 0.000201284 -0.0015935 1.22609 7.30088 -11.3454 116 2 H 17.6226 9.76448 3.03895 0.00305215 -0.0308815 -0.0143061 -0.703795 4.36087 4.75332 117 2 H 17.1678 9.94085 4.59736 0.0282759 0.00740396 -0.0110814 0.360132 -10.5305 2.87699 118 1 O 21.3957 10.5739 23.1415 -0.00163555 0.00673845 -0.00164825 6.50654 4.37957 -7.89347 119 2 H 21.37 9.66367 23.5548 -0.00801446 0.012422 0.0105977 -3.46393 3.46234 4.1336 120 2 H 21.0753 10.5197 22.1958 0.0180442 -0.00730473 -0.00757414 0.502871 -4.10728 1.66839 121 1 O 22.9482 14.7795 4.38201 0.00173373 0.0117407 -0.00212679 1.95844 2.88883 4.05418 122 2 H 23.273 14.2989 5.19658 -0.00566277 -0.0133581 -0.0139066 -0.551043 0.218536 -2.31379 123 2 H 23.6026 14.6521 3.63669 0.00490478 0.0285174 -0.00230257 0.441957 1.12195 1.78095 124 1 O 17.431 10.2406 22.7656 0.002508 0.000294921 0.00138866 8.72297 5.5235 -11.1324 125 2 H 16.7323 10.9471 22.878 -0.00236949 -0.00522285 0.00620525 -6.33184 -7.87332 3.34102 126 2 H 17.2974 9.77598 21.8902 0.00898074 0.0089808 -0.00430452 -1.39266 -2.66163 2.00195 127 1 O 2.53717 13.9725 24.3391 0.0040995 0.00458368 -0.00266061 -0.206061 -1.81593 -3.49903 128 2 H 2.49814 14.6276 0.170576 -0.00611772 0.00888622 -0.00682832 -0.43668 -1.67292 0.204423 129 2 H 2.18436 14.4009 23.5072 -0.00083064 -0.00564185 -0.00592151 -0.783173 -0.00830892 0.980522 130 1 O 8.50771 17.0122 23.912 -0.00274485 0.00298089 0.00661118 1.13947 -3.49526 6.51632 131 2 H 9.28201 17.337 24.4551 -0.00785989 -0.0243249 0.0304122 -2.31667 1.14525 -3.5766 132 2 H 8.84583 16.5607 23.0863 0.00622357 0.00928732 0.00675789 -1.18507 7.69268 -3.65181 133 1 O 16.1824 6.59505 21.3126 0.00128368 0.000340755 0.00417258 -14.0392 8.0005 -2.59599 134 2 H 15.2627 6.96434 21.4461 -0.0118869 -0.0245438 -0.0173182 1.18977 -3.01126 -1.38394 135 2 H 16.3388 5.84829 21.959 0.00480383 0.00151248 0.00478859 -1.52071 -3.3766 -5.08491 136 1 O 13.2046 5.52081 17.186 0.00109266 -0.000744104 0.0082906 -1.73055 -4.9 -6.61104 137 2 H 12.8077 6.18037 17.8244 0.0219465 0.00539667 0.0149835 5.59693 0.452938 -0.155102 138 2 H 12.4852 5.15248 16.5972 -0.0147975 0.00896515 0.0215559 -3.17942 0.835001 5.35167 139 1 O 18.0799 18.5202 1.66302 0.0026389 0.00175439 -0.000332127 13.7429 3.70928 1.92175 140 2 H 17.2475 18.3741 1.12853 0.00526916 0.0106232 -0.00699151 0.0535083 0.855254 2.4485 141 2 H 18.6415 17.6931 1.63811 -0.00791653 -0.00574731 0.0076192 0.694232 1.32086 -3.59585 142 1 O 16.0191 4.52172 22.9254 0.00219899 0.00725996 0.000362141 4.38494 -1.42451 9.27621 143 2 H 16.2433 3.54937 22.9909 0.00509184 0.00870686 0.0132249 -2.55576 -0.201033 -3.15767 144 2 H 15.1328 4.68923 23.3572 0.00126637 0.0102144 -0.0025381 -1.15896 -0.187365 -3.22854 145 1 O 23.2064 15.4699 17.873 -0.000853183 -0.00773266 -0.00292308 7.70072 -8.35583 -7.67637 146 2 H 24.1678 15.5281 17.6042 0.0022251 -0.0188583 0.00545532 0.61881 -3.71074 2.41991 147 2 H 23.0253 16.1244 18.6071 -0.000495091 -0.00320344 -0.00677386 1.26322 -1.37806 -0.11871 148 1 O 24.158 5.32655 6.1198 0.00357012 -0.00189599 -0.00329193 -7.39863 -0.924274 -4.35105 149 2 H 23.9336 5.55789 7.06644 0.00640439 -0.0175315 0.00127421 5.70048 0.397836 0.0117414 150 2 H 0.13751 5.69208 5.8923 0.0109945 -0.0143276 0.00586926 -1.31354 -4.67232 -6.39677 151 1 O 14.2137 17.5799 2.85292 -0.00181343 0.00404814 0.0038006 -0.591683 2.71278 -4.09994 152 2 H 13.4616 17.9895 2.33662 0.000762203 0.0124745 0.00660217 1.2683 1.70888 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0.321304 15.2322 -0.0198448 -0.00924717 0.0105396 2.63964 1.1376 -3.52049 1390 1 O 18.992 12.6216 21.7263 0.00168302 0.000391813 -0.00174476 1.8017 -7.75233 -0.880742 1391 2 H 18.4035 11.8237 21.8567 0.0146809 -0.00949749 -0.00303763 0.823354 0.526443 1.74648 1392 2 H 19.6327 12.6917 22.491 0.01892 -0.00619542 -0.0154859 -0.544272 3.62841 -2.0041 1393 1 O 6.01348 1.38049 22.0723 0.00448302 0.00377167 -0.00994164 -0.158677 -4.87125 -2.79444 1394 2 H 6.12382 1.95057 22.8864 0.00200507 -0.00823601 -0.00109849 0.293278 1.47921 -2.5696 1395 2 H 5.63949 0.491382 22.3362 -0.00534672 0.0032259 -0.0254113 0.00958896 1.69009 2.19939 1396 1 O 3.83773 14.5518 19.7113 -0.00724757 -0.00295235 0.00196594 4.91829 4.76316 -5.69754 1397 2 H 3.82079 15.3613 19.1244 0.023848 -0.00116481 0.003429 1.53271 1.34039 5.62572 1398 2 H 4.78597 14.2875 19.8873 -0.0171452 -0.031562 0.0127259 -2.66533 2.36265 2.66804 1399 1 O 15.2856 2.23504 14.2975 0.000858213 -0.000477613 -0.00526906 -5.81544 -0.583285 5.13396 1400 2 H 14.829 3.04849 14.6578 -0.00232393 -0.00312173 -0.00313901 0.565019 -1.84813 4.4838 1401 2 H 15.7971 1.78755 15.0311 0.0151784 0.0081705 -0.00987265 -1.17739 -3.69203 -2.80361 1402 1 O 15.1224 3.97553 1.4984 -0.0065488 -6.20989e-05 -0.000826757 2.45982 3.03945 -3.65585 1403 2 H 14.7987 3.45655 0.707256 0.00601862 0.00869457 -0.0118077 0.592513 -0.317068 1.44228 1404 2 H 14.3568 4.47257 1.90686 -0.0159161 -0.0160026 0.00121303 1.07181 2.1154 -3.74379 1405 1 O 11.6334 12.6465 0.294865 -0.00339386 0.000350736 -0.00130838 -8.1332 4.92705 3.48334 1406 2 H 11.228 13.2231 24.5086 -0.0247774 -0.0178263 -0.00395801 0.0905904 -1.6898 1.43557 1407 2 H 11.3558 12.9811 1.1954 0.00998419 0.0133132 -0.00191996 -1.82187 1.17907 -1.82052 1408 1 O 1.89088 13.0632 15.9918 -0.000580161 0.00537146 -0.00952459 10.5681 6.76642 4.85361 1409 2 H 1.18962 12.6159 15.4367 -0.000459811 -0.00513638 -0.00136199 -2.74779 6.57633 1.06204 1410 2 H 2.71377 13.2021 15.4408 -0.00487851 0.00684793 -0.0157092 1.61478 -7.89285 0.523662 1411 1 O 15.8032 7.09818 3.48438 -0.00126983 -0.00212724 0.000791949 -13.2776 0.645243 4.85378 1412 2 H 16.487 6.40961 3.24307 -0.000219343 -0.00413071 0.00919277 0.393448 1.72337 1.17756 1413 2 H 16.2606 7.9611 3.69934 -0.00110684 -0.0046659 0.010992 -3.72299 1.32731 -1.56777 1414 1 O 21.482 24.3576 22.9363 0.0103975 0.00071059 0.00643988 -0.56445 -5.1467 -1.08792 1415 2 H 22.0941 24.0188 23.6509 0.0122781 0.00637822 0.00761246 -1.66837 2.04 1.84099 1416 2 H 20.9867 23.5897 22.5302 0.0264323 -0.00519155 -0.00208268 5.04389 -1.05836 -1.85551 1417 1 O 9.59068 21.125 20.4049 -0.00788883 0.00429691 -0.00102854 -5.93821 1.37617 -3.03684 1418 2 H 10.5635 21.3543 20.437 -0.0093234 0.0103882 0.0011622 -0.507641 -2.12997 5.50256 1419 2 H 9.48312 20.1633 20.1526 -0.00101885 0.000679495 0.00953354 -1.05101 1.18931 -1.09618 1420 1 O 23.5239 0.850809 21.5311 0.00110288 -0.00404743 0.00165209 4.27284 -10.3761 7.32363 1421 2 H 23.3456 1.04917 20.5673 -0.00739237 0.00455895 0.00493914 -1.57823 6.32709 2.99735 1422 2 H 22.7163 0.424687 21.9387 0.000586221 0.00275983 0.00791794 0.369146 0.362134 0.365949 1423 1 O 4.12857 19.0719 22.3175 0.00109427 0.000850273 0.00655888 -4.75678 10.6282 0.958757 1424 2 H 3.44575 19.6394 21.8574 0.0148044 0.0127768 0.000722902 -3.83644 0.149174 7.33925 1425 2 H 3.68461 18.2631 22.7033 -0.0130285 -0.00142301 -0.014279 5.9551 -2.47486 -4.23407 1426 1 O 12.7962 10.4555 24.4625 -0.00525957 -0.00745362 -0.00660951 10.2733 -8.41173 -2.3548 1427 2 H 12.277 11.211 24.8621 -0.0119537 -0.0104876 -0.00937854 4.24786 2.41821 -2.28539 1428 2 H 13.1108 9.8458 0.26703 0.020539 0.0109019 -0.00229608 -0.519433 3.45088 -0.165734 1429 1 O 5.2515 21.7374 14.8846 0.000455227 0.00437313 0.00722425 6.72578 -9.85895 -8.47895 1430 2 H 5.01572 22.7005 15.015 0.0120287 0.00935158 -0.00797148 -0.0831574 -2.46975 2.34819 1431 2 H 4.89366 21.4228 14.0055 0.0114482 -0.000525088 0.00440663 -4.64822 -0.919567 2.45282 1432 1 O 12.6031 15.1841 11.3809 -0.00046832 0.00308836 0.00350447 -4.89102 0.537545 5.62183 1433 2 H 11.6913 15.0358 11.7638 -0.00829174 0.0257747 -0.00611824 2.52006 -1.42873 1.41208 1434 2 H 13.2941 14.923 12.0549 -0.0140159 -0.0435363 -0.000513367 -4.16514 4.87648 -2.81684 1435 1 O 6.0168 15.3774 23.9146 0.00377092 -0.00323704 0.00620875 -1.00748 -0.0719288 9.37492 1436 2 H 6.68524 16.0487 24.2349 -0.00537649 0.00322265 0.0120219 1.63441 1.3299 -8.05164 1437 2 H 5.12032 15.8128 23.8324 9.8296e-05 -0.0119746 -0.000865009 1.58376 1.15582 -2.90035 1438 1 O 3.41073 12.457 18.1391 0.00154214 -0.00510655 0.00235814 10.5624 -2.99108 -2.28137 1439 2 H 2.87364 12.9832 17.4797 -0.00638473 -0.0133772 0.00212666 -1.31176 -5.97528 -2.14051 1440 2 H 3.73337 13.0635 18.8658 0.00137472 0.00205779 -0.00345499 -7.65998 3.11982 0.0225535 1441 1 O 24.5698 21.4474 23.5197 0.00244358 0.00615333 -0.00278748 -9.73631 2.63417 -9.74631 1442 2 H 0.59127 21.7757 23.5312 -0.00424717 0.0254045 0.00439983 -0.739093 -4.08767 2.97506 1443 2 H 23.9677 22.1511 23.8971 -0.0129309 -0.0119303 0.00655199 3.25478 -3.16904 6.68376 1444 1 O 2.90093 15.4381 1.76084 -0.0061629 0.00569795 -0.00590148 9.76502 5.01398 -18.0393 1445 2 H 2.77872 16.3192 1.30393 -0.0075215 0.0197909 0.0216126 -1.03434 2.02882 8.43349 1446 2 H 3.79892 15.4122 2.20008 -0.00342693 -0.0091669 -0.0121807 -2.91107 1.75562 3.89337 1447 1 O 6.13362 19.0891 24.3128 -0.00388638 0.00143721 -0.000429859 2.33972 -15.4298 1.60475 1448 2 H 5.61264 18.782 23.5164 -0.0247067 -0.00384813 0.0151312 -0.841396 7.75843 -0.0472297 1449 2 H 7.10906 18.9399 24.1508 -0.00999375 -0.0241257 -0.0142674 -1.92941 6.96129 -4.40412 1450 1 O 9.65532 17.7967 11.6527 -0.000871917 -0.00227206 -0.00330834 -4.19148 -8.09674 3.41698 1451 2 H 8.9034 17.5369 12.2586 -0.00228361 0.00622089 -0.00131122 -0.47419 3.21568 0.668551 1452 2 H 9.33832 18.4916 11.0072 0.00710575 0.00621696 0.00179889 2.14688 -2.12597 -1.56679 1453 1 O 6.42919 8.34036 1.53925 0.00586733 0.00262651 0.00143218 3.29646 9.25324 6.62223 1454 2 H 6.65563 7.73292 2.30066 -0.00524881 0.00794677 0.00907231 -4.03586 -2.22797 -1.68621 1455 2 H 7.09548 9.08488 1.49731 -0.00261918 0.0111162 0.0156196 1.58134 -2.0862 2.96196 1456 1 O 16.5515 13.9498 20.3182 0.00446447 0.001651 0.00556268 0.926083 0.901799 -12.427 1457 2 H 17.0399 13.1527 19.9634 0.0103262 0.0025395 0.0114323 -2.95628 -2.43472 2.11804 1458 2 H 15.5683 13.8246 20.1854 0.00600938 -0.00172845 -0.0033259 -0.285808 -0.298753 6.42546 1459 1 O 20.7751 14.2373 16.9423 -0.00187942 0.00222145 -0.00197796 9.30141 -3.20172 0.215997 1460 2 H 20.1976 14.2382 17.7587 -0.00423863 -0.0316163 -0.00357308 0.145507 -5.96592 -4.12257 1461 2 H 21.7248 14.4073 17.2056 0.000865469 -0.031177 0.0102951 -3.26884 10.3222 -5.90062 1462 1 O 14.0517 8.7362 1.33776 -0.00315739 -0.00635973 0.0109962 -0.397712 -2.08547 -5.42956 1463 2 H 14.3911 9.22473 2.14161 -0.00157543 -0.0242077 0.0212845 -2.01038 2.60291 -2.87683 1464 2 H 14.8077 8.25006 0.899413 -0.00197977 0.0117858 -0.00729152 0.682585 0.830989 4.2595 1465 1 O 23.2867 8.7802 20.0657 0.0033726 -0.000866805 0.00235141 -1.15729 18.1875 -0.580886 1466 2 H 22.4007 8.90777 20.5115 0.00681109 -0.00196699 0.00967396 -1.97954 -3.75636 -3.56817 1467 2 H 23.796 8.05977 20.5364 0.00869783 0.000605775 -0.00100099 -4.14922 -6.00028 -7.53885 1468 1 O 3.31605 0.400732 1.96815 0.00355316 0.000244986 0.00434523 2.89702 -0.429899 3.21305 1469 2 H 3.00522 0.626208 2.89148 -0.00863926 -0.0218426 0.00570173 -3.25662 -0.416632 -2.90223 1470 2 H 4.30338 0.242339 1.97821 0.00387067 0.00237414 0.0131224 -0.270942 0.818253 3.94363 1471 1 O 21.7424 23.1901 12.776 -0.00541832 -0.00197594 0.00304192 -6.32963 1.64855 3.69232 1472 2 H 22.3748 23.5841 12.1091 -0.00894594 -0.00600005 -0.00278488 -0.966526 -1.60472 -0.570912 1473 2 H 22.1946 23.1235 13.6654 -0.00310865 0.0104506 0.00287987 0.684485 -0.583917 -1.1915 1474 1 O 11.1384 17.2586 4.60959 -0.00420378 0.00105484 -0.00107014 -4.34049 3.80281 -3.75486 1475 2 H 11.4151 16.3819 5.00308 0.00622616 0.00112196 -0.00805837 -1.08114 1.98811 2.38176 1476 2 H 10.1688 17.2241 4.36737 -0.00338869 -0.00917855 -0.00316064 0.86159 -0.31703 -2.18236 1477 1 O 9.41922 16.0234 21.4595 0.00376332 0.00829005 0.00196675 -7.56076 -3.80022 4.96673 1478 2 H 10.2635 16.1203 20.9325 0.0049233 0.00342676 0.00279503 0.729447 0.470778 3.14951 1479 2 H 8.63417 16.2079 20.8682 0.00472847 -0.0021012 -0.00267179 1.47366 -1.30995 -1.49335 1480 1 O 11.7727 9.31654 22.2038 -0.00284615 0.00640536 -0.00452511 2.12962 2.73878 -3.12045 1481 2 H 11.1627 9.7095 21.5157 -0.0202902 0.0112447 0.0136684 -4.96856 0.861617 7.54211 1482 2 H 12.196 10.052 22.7329 -0.0179765 0.00138301 0.0146246 -2.30375 -5.46381 6.09281 1483 1 O 9.81664 9.0682 24.5034 0.00881791 -0.0072191 -0.000910326 5.75896 4.07362 -1.44428 1484 2 H 10.3564 8.83836 0.39024 0.0117716 -0.00152062 -0.00116897 -0.344053 -2.10059 -0.839368 1485 2 H 10.426 9.18658 23.7194 0.00778975 0.00612496 0.000208333 -0.477542 -1.40723 3.34155e-05 1486 1 O 20.7917 21.9843 21.488 -0.00251076 -0.00106013 0.00126551 -0.0264777 6.05448 0.97112 1487 2 H 20.0577 21.4173 21.8617 0.00389914 -0.013183 -0.00435639 4.69672 -1.0251 4.80426 1488 2 H 20.5045 22.3645 20.6088 0.00320174 -0.0167565 -0.00745335 -2.66434 -4.96627 -0.0134953 1489 1 O 4.28396 21.6481 18.9537 -0.00385196 -0.0059633 0.00311584 -0.41455 13.8415 1.14542 1490 2 H 5.26741 21.7549 18.8073 -0.00526126 -0.0153116 -0.0135363 -1.2535 -3.21692 -2.7463 1491 2 H 4.12426 20.939 19.6404 0.00108529 -0.00269441 0.00775108 -0.628619 -1.14445 -2.85346 1492 1 O 1.59601 24.5845 0.0164652 0.00490141 0.0061151 0.00728734 -0.675747 -0.207793 -4.34632 1493 2 H 2.16167 24.8147 0.808329 0.000621625 -0.0157635 0.0168095 0.0422248 1.39609 -2.96837 1494 2 H 0.704696 0.106586 0.102876 0.0160596 0.0303927 -0.00141874 0.292346 -5.42525 4.98114 1495 1 O 12.4245 16.3488 15.6438 -0.000555428 -0.00105846 0.00396114 -1.2437 6.58225 -3.94127 1496 2 H 12.2087 16.7046 14.7345 -0.0075969 -0.00370457 0.00452219 -2.95193 2.11896 1.63269 1497 2 H 12.8982 17.0526 16.1733 0.013205 -0.00312793 -0.00546462 -0.198974 -0.753077 -0.526282 1498 1 O 3.63652 17.0862 18.252 0.00282159 0.000669681 0.00311507 -5.08184 -14.5315 -6.12483 1499 2 H 3.04124 17.8107 18.5994 0.0137648 0.00529522 0.012343 6.28725 0.0859006 6.25621 1500 2 H 4.21691 17.4519 17.5244 0.0227271 0.00613678 0.0216721 1.74645 -2.62451 3.43242 1501 1 O 10.9214 4.39102 16.0545 -0.000305649 0.00243491 -0.00160455 -0.131851 -5.8024 -2.12327 1502 2 H 10.1417 4.07631 16.5958 -0.000137057 -0.00524571 -0.00569721 0.306493 -0.72304 -0.864056 1503 2 H 10.5949 4.95622 15.2969 -0.00130192 0.00573908 0.00119913 0.334586 2.17785 2.13684 1504 1 O 9.62593 18.657 19.2524 -0.000561171 -0.000926487 -0.00138164 3.47604 -1.14606 -6.17407 1505 2 H 10.4758 18.1615 19.4318 0.00568174 0.00804012 -0.00573626 -2.45794 -1.59972 4.27229 1506 2 H 9.00334 18.073 18.7314 0.0111362 -0.000117004 -0.0164517 -2.12814 -0.731734 5.51222 1507 1 O 18.2021 8.73223 24.855 0.000628917 -0.0047615 0.00512581 2.35683 -2.29241 -2.47895 1508 2 H 17.3493 8.38706 0.32394 -0.0145795 0.0122415 -0.0127721 3.34184 -1.70448 -0.633654 1509 2 H 18.0141 9.15615 23.969 0.0298167 -0.0134427 -0.00534861 -2.73402 5.81162 6.52377 1510 1 O 19.8946 14.461 24.218 -0.000626033 -0.00124611 0.000913839 -0.76339 -12.2512 -0.369684 1511 2 H 20.2991 13.701 24.7268 -0.0130482 -0.0230379 -0.0215669 2.20197 4.1701 -0.486685 1512 2 H 20.6014 14.9098 23.6713 0.00775519 0.00642671 0.0179113 -1.93955 -0.977693 -0.165885 1513 1 O 23.5263 23.3398 15.4511 -0.00225342 0.00793479 0.000156068 -6.24203 4.97825 -2.90665 1514 2 H 23.7949 24.1597 14.9455 -0.0114823 0.018335 0.012007 1.29245 1.89913 5.56588 1515 2 H 23.3227 23.5844 16.3991 -0.00166116 -0.00865097 0.00462069 -1.54519 -4.9889 -0.179972 1516 1 O 12.3116 21.27 20.733 -0.000775433 -0.00438904 -0.00165343 2.03003 9.89203 0.0520799 1517 2 H 13.1914 20.8032 20.6441 -0.00998058 -0.0208836 -0.00662163 -4.50336 -5.35802 -0.134207 1518 2 H 12.1844 21.8916 19.96 0.017205 0.0157521 0.0115229 6.65792 -0.159032 1.56587 1519 1 O 24.0652 0.0473071 3.83437 -0.00398677 -0.00322076 -0.00522509 -4.78249 5.40199 10.169 1520 2 H 23.3786 0.559869 3.31873 -0.00276036 0.0174115 0.0134792 3.61133 -1.42782 -2.02155 1521 2 H 23.8074 24.0046 3.86404 -0.0222529 0.00128711 -0.0145861 5.02337 0.15739 -6.83654 1522 1 O 11.435 16.7738 0.322009 -0.00145185 4.57155e-05 0.00151825 3.28299 8.25447 6.99817 1523 2 H 10.8772 16.925 1.13811 -0.0113421 0.0192801 -0.00872959 -2.13901 -0.428939 -3.10191 1524 2 H 11.9636 17.5987 0.121947 0.00107752 -0.00464977 -0.011519 -3.51039 1.66915 -0.527259 1525 1 O 1.67879 22.5524 18.14 0.00417293 0.0013321 -0.000512443 5.44783 9.07372 3.56861 1526 2 H 1.51119 23.4723 18.4947 0.00308694 0.0107443 -0.0251451 -0.584227 -3.60987 4.91506 1527 2 H 2.55873 22.2197 18.4791 0.0168435 0.0219253 -0.0129593 -1.2802 -2.43736 -4.79868 1528 1 O 19.5821 16.3433 1.15193 -0.0015379 0.00044873 -0.00550803 -15.7662 6.37424 9.00642 1529 2 H 19.6474 15.9865 2.08382 -0.026672 -0.0110361 -0.00801129 10.9815 -3.34644 -4.0871 1530 2 H 19.4533 15.585 0.512933 0.00139626 0.00941455 -0.016824 8.36855 2.78563 -2.77347 1531 1 O 19.3645 1.075 22.0427 0.000828627 -0.00319445 -0.00371399 51.5752 -9.99053 5.40319 1532 2 H 19.9337 0.557594 22.6816 -0.00194657 -0.0062366 -0.00359045 6.54604 -1.56284 -3.9623 1533 2 H 19.8852 1.26405 21.2102 -0.00766987 -0.0310223 -0.0154472 -3.07494 3.02838 0.484394 1534 1 O 17.8988 16.8181 21.1473 0.00409969 -0.000697939 -0.00554809 3.68765 0.680546 -7.53692 1535 2 H 17.961 16.1245 21.865 0.00403583 -0.0192081 -0.0233174 -5.72201 2.30046 -0.474103 1536 2 H 17.8338 16.3701 20.2557 -0.0257973 0.0219571 -0.0148095 -3.01001 1.06172 3.67355 ITEM: TIMESTEP 50001 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0434814 24.8779 -0.0434814 24.8779 -0.0434814 24.8779 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4744 23.3158 20.8188 -0.00473569 -0.00170638 0.00138222 4.82141 -0.108689 -0.786379 2 2 H 18.2335 23.2558 20.1706 -0.0128056 0.00204699 -0.00848953 2.32661 -4.79369 3.17133 3 2 H 17.8132 23.1504 21.745 0.00662455 -0.00840961 -0.00392032 -4.30779 -0.627803 1.17515 4 1 O 2.43107 19.1011 19.4919 -0.00687944 -0.00591588 0.00207287 -5.74762 14.8166 -7.0797 5 2 H 2.46623 19.4434 18.553 0.0151239 -0.00458733 0.00334389 -0.752295 2.04823 1.02367 6 2 H 2.30753 19.8679 20.1218 0.0170232 -0.00286582 0.00313009 -3.4529 -3.65257 2.55789 7 1 O 4.17828 3.0735 0.85277 0.00113509 0.00267763 -0.00165399 2.4918 4.11735 7.15283 8 2 H 3.41148 2.59148 1.27649 0.00730414 0.00166826 0.00846253 0.963354 -5.1745 -4.70282 9 2 H 3.83342 3.69611 0.150427 -0.00898302 0.0025985 0.00319084 0.561019 -2.56213 -2.0486 10 1 O 6.66372 23.3443 24.8186 0.00295473 -0.00601945 0.00357219 -3.76884 2.30275 -0.874245 11 2 H 6.54107 22.3551 -0.0228444 0.00781725 -0.0074331 -0.00592311 1.19967 0.503557 5.10316 12 2 H 7.50805 23.5361 24.3184 0.0161131 0.0031536 0.0292064 -2.59226 -1.75325 -0.67787 13 1 O 7.65037 2.64545 4.49029 -0.000300906 -0.00538149 -0.00246146 2.18393 5.41238 -7.6291 14 2 H 8.37629 2.14077 4.02316 0.0139493 0.00305838 0.0105317 2.12196 1.18881 3.62616 15 2 H 7.22438 2.05704 5.17744 -0.00180838 -0.00843062 -0.00595185 1.61185 2.23661 2.21099 16 1 O 17.5583 14.8476 22.9156 -0.00236495 0.0056103 -0.00264872 1.30414 0.604563 7.69987 17 2 H 18.4337 14.6622 23.3619 -0.00522633 0.0122227 0.00579558 -0.259721 -2.07276 -0.022078 18 2 H 17.3995 14.1692 22.1985 -0.0033279 -0.0122085 0.0143635 -1.8612 2.33797 0.555056 19 1 O 14.3761 22.7956 23.1442 0.00418918 0.000251126 0.00153141 -4.23621 0.677956 4.25251 20 2 H 14.7426 22.0382 23.6845 0.000573903 -0.000426891 0.00309914 0.422584 -2.17058 -3.07154 21 2 H 13.569 22.4864 22.6414 -0.000893157 0.00470665 0.00687092 1.77218 0.986369 -3.55252 22 1 O 17.0025 1.46834 22.1344 -0.00109062 0.00427491 0.00549693 -49.7122 -1.78564 8.80119 23 2 H 16.6525 1.27543 21.2178 -0.00445731 0.00279308 0.00705662 -3.72036 2.7567 0.0401875 24 2 H 17.9601 1.18615 22.1917 0.00259994 0.0154281 -0.00119804 -0.290382 9.60118 -4.18467 25 1 O 1.4537 3.54346 0.164546 -0.0100149 -0.00195574 -0.00691833 -2.36261 8.13775 12.2651 26 2 H 0.693228 3.17141 24.5538 -0.014156 0.00754749 -0.00773515 6.82486 -4.21325 -5.68453 27 2 H 1.59878 4.50063 24.8356 -0.0136447 0.0033074 0.0109101 1.02148 -1.26494 -2.54097 28 1 O 6.39443 14.101 3.89768 -0.00574487 -0.00288781 0.00519266 9.71796 0.494969 4.26665 29 2 H 6.81766 14.3206 3.01876 0.0112675 -0.00441206 0.0129591 -0.775242 -7.06352 -1.3865 30 2 H 5.78129 14.8435 4.16714 0.000361884 0.00438463 -0.000837379 -3.00387 -0.596238 -6.78027 31 1 O 8.68898 1.59972 21.4258 -0.00357922 -0.00800652 0.00205104 1.31648 -3.06922 3.73856 32 2 H 9.11791 1.57408 20.5229 0.00912285 0.00410352 0.00767575 -4.99981 -4.17981 -1.33534 33 2 H 7.70263 1.46622 21.3301 -0.0060507 0.023058 -0.0162347 1.74236 3.94345 8.61876 34 1 O 8.07467 8.51284 6.30828 -0.00240119 0.00420582 -0.00233952 9.49971 7.07405 -0.0371442 35 2 H 8.88735 9.09265 6.36516 0.00816193 -0.0130803 0.0242174 -3.98774 2.85951 -3.5157 36 2 H 7.26678 9.08445 6.16526 0.0121918 0.0228263 -0.0107378 -0.842345 -4.0682 -0.41942 37 1 O 7.23747 8.93681 23.7399 0.00192677 0.00920854 -8.92285e-06 -10.995 4.87859 -0.714982 38 2 H 6.77151 8.59403 24.5556 0.00943735 -0.0173896 -0.00687493 1.0718 -1.63763 -2.05088 39 2 H 8.16438 9.2238 23.9815 0.000264552 0.0121569 0.00304109 2.80367 -8.88297 -2.1176 40 1 O 17.3149 0.692637 15.5475 0.00111224 -0.00360575 -0.0054411 -5.88768 -4.64776 -0.05879 41 2 H 17.4096 0.282719 14.6403 0.0103141 -0.00374104 -0.00444764 4.0552 0.638412 0.086395 42 2 H 18.2195 0.926397 15.9037 -0.00154471 -0.0155326 0.0092176 -3.1514 2.53716 3.19026 43 1 O 19.771 1.74188 3.00027 -0.00101882 -0.000199127 -0.00295911 -1.28438 4.43761 -4.30026 44 2 H 18.9765 1.98574 2.44424 0.00138456 -0.0072926 -0.00956511 -0.436098 -0.282332 0.12821 45 2 H 19.8757 0.747539 3.01401 -0.000510099 -6.50092e-06 0.00941217 -0.373787 0.469273 0.666142 46 1 O 23.8446 1.65745 6.21322 -0.00112278 -0.0108653 -0.00284286 0.727862 -4.86656 1.36688 47 2 H 23.8863 1.04856 5.42114 0.0235963 0.000711235 -0.0104675 1.67643 2.41037 0.320097 48 2 H 22.9441 2.09018 6.25399 -0.00446539 -0.0160126 -0.0212059 0.813059 -0.407837 -0.0289546 49 1 O 22.4602 8.81354 12.4193 -0.00074053 -0.0019676 0.000465347 -7.47499 -0.700255 -12.3381 50 2 H 22.5736 7.87522 12.0928 -0.00765728 -0.00915838 0.0186961 -5.0827 -0.982552 3.01674 51 2 H 21.4864 9.03662 12.4607 0.000335583 0.000872978 0.0108606 0.718703 3.21739 6.59304 52 1 O 2.59585 3.84863 22.2314 -0.0055018 0.00457431 -0.00624046 8.51854 3.39263 2.49091 53 2 H 2.46686 2.89947 22.5183 0.000410094 0.00543907 -0.000597639 -1.66995 0.744672 0.921384 54 2 H 2.84499 3.87325 21.2633 -0.0097261 0.000620789 -0.00746059 -1.0303 -1.13808 -0.361945 55 1 O 5.00076 9.3028 4.37573 0.00107844 -0.00137041 0.000795028 1.4374 4.12044 -8.78374 56 2 H 5.57805 9.86959 3.78808 0.0117279 -0.0138585 -0.000834027 2.73132 -0.522533 2.12535 57 2 H 4.487 8.655 3.81335 -0.00083905 -0.00255133 0.00384272 2.97802 -0.586703 -2.4438 58 1 O 11.3523 10.7854 8.7538 -0.00184798 -0.00499018 0.00526234 -3.70699 -5.28778 -8.54667 59 2 H 11.5707 9.9737 9.29542 0.00619699 -0.0131825 -0.0101736 -2.07822 1.34345 1.37253 60 2 H 10.69 10.5444 8.04441 0.011312 -0.00117077 -0.00836621 0.142097 1.07153 -0.328472 61 1 O 6.41665 13.8433 20.3551 -0.00211157 -0.000626124 -0.00321352 -0.31595 7.58985 1.77775 62 2 H 6.41767 14.1994 21.2895 -0.00789717 0.00153867 -0.00399302 0.591017 -3.42793 1.67375 63 2 H 7.14084 13.1607 20.2579 0.0081059 0.00986808 -0.00126034 -2.91037 -1.73624 -2.12693 64 1 O 20.2911 24.077 3.30152 -0.00347516 -0.00439654 0.00205995 -10.5302 -3.20428 4.38354 65 2 H 20.4016 24.1713 4.29083 -0.0114084 -0.0035915 0.00290252 -1.76175 -0.892759 0.473061 66 2 H 19.4914 23.5086 3.10826 -0.00340465 -0.00250839 -0.00394172 -3.67056 4.40551 -1.16435 67 1 O 20.9142 8.37904 24.7097 -0.00514305 -0.0016743 0.0022703 -0.495152 11.1956 9.44565 68 2 H 21.2444 8.71323 0.671063 0.00636557 -0.000193371 -0.00255257 -1.36705 -0.328695 1.24014 69 2 H 19.924 8.5063 24.6544 -0.00592265 -0.00195371 0.01504 -0.555222 -4.69664 1.78855 70 1 O 4.43957 5.12673 2.69185 0.000935858 0.00245347 -0.00539312 -2.89838 -3.09762 3.81654 71 2 H 3.61846 5.62921 2.42137 -0.0114264 -0.00965555 0.00948525 2.04805 1.76096 1.13951 72 2 H 4.5512 4.32783 2.10096 -0.00696241 -0.00493862 0.00304181 0.74917 1.15748 -0.922486 73 1 O 24.0139 8.75441 2.35589 -0.00331277 0.00297151 0.0012984 -3.66214 0.572352 -0.217966 74 2 H 24.0705 7.89725 2.86769 -0.0144755 0.00427332 0.0047974 2.97141 -0.841597 -2.17245 75 2 H 24.2248 9.51998 2.9636 -0.00616336 0.00374697 0.00136663 -0.598669 -0.547443 1.08476 76 1 O 10.09 14.508 13.7512 0.00356542 -0.00408194 0.00191879 -3.16327 -0.84705 -5.03811 77 2 H 9.44419 14.6948 13.011 -0.020258 -0.0176523 0.0192068 3.35359 0.762781 -0.0123525 78 2 H 9.9506 15.1676 14.4897 0.00474143 -0.0113988 0.00871927 0.470971 -1.04437 0.586314 79 1 O 17.3097 9.57009 6.38914 -0.00201947 0.00671776 0.00070566 -2.03209 24.0611 -5.89747 80 2 H 17.7074 10.0558 7.16747 -0.00387151 0.0100523 -0.00038315 -9.55763 -3.12223 7.47966 81 2 H 17.7344 8.66864 6.30639 0.000730655 0.00772784 0.00340153 -3.7451 -0.661293 3.31269 82 1 O 9.53529 14.2397 23.7612 0.00456673 -0.0039391 0.00437478 4.13585 -1.32286 -4.37149 83 2 H 9.5892 14.5749 22.8207 -0.0114058 -0.00338614 0.0036184 0.760611 2.06333 1.00011 84 2 H 9.34821 15.0047 24.3775 0.0158064 -0.00414898 0.00810004 0.55646 -1.25526 0.986468 85 1 O 9.89943 10.7114 6.00421 -0.0025185 0.00151832 -0.00383432 4.31627 3.78972 4.12637 86 2 H 10.735 10.305 5.6348 -0.00664056 0.00549908 -0.0175868 -3.80536 -2.50464 -4.92474 87 2 H 9.58235 11.4358 5.39217 -0.0226908 -0.00802986 -0.00471586 -2.81284 -0.863686 2.2524 88 1 O 17.4223 2.62905 1.3748 0.00212956 -0.00518279 0.00313578 -0.0678275 -6.36828 0.572505 89 2 H 16.6684 3.28046 1.45908 0.0177046 0.0114921 0.0140272 0.817783 -1.43141 -0.995956 90 2 H 17.069 1.6975 1.45993 -0.0136141 0.0035135 0.0332049 4.28272 1.32477 3.84202 91 1 O 21.3406 9.35128 2.52085 0.00433599 0.00355332 0.00238372 0.345848 -2.47831 -8.48936 92 2 H 22.3376 9.30822 2.45904 0.00329535 -0.0173833 -0.000175476 -0.808794 -3.34939 3.04992 93 2 H 20.9965 8.51394 2.94552 -0.0109777 0.0175334 0.0175446 -2.63906 4.44107 3.00785 94 1 O 7.65352 11.276 19.3892 0.000883759 0.00320557 0.00297826 -0.826552 4.04589 3.71121 95 2 H 7.20499 11.0029 20.2401 -0.00393084 0.00502859 0.00106515 -0.853051 -2.29859 -0.902533 96 2 H 6.96415 11.4114 18.6777 0.00476203 0.00297046 -0.00086919 0.847994 -1.41458 -1.08369 97 1 O 0.744031 17.112 20.3737 0.006286 -0.000802345 0.00329632 -0.150314 -4.99599 2.2884 98 2 H 24.6919 17.2497 20.1913 0.00298222 -0.00250781 0.0194191 0.90516 0.15222 -1.66572 99 2 H 1.2637 17.8856 20.0112 0.000320985 -0.00659922 -0.0177402 -0.29191 -0.631658 2.01145 100 1 O 9.71679 15.9364 16.2757 -0.00507219 0.00426749 0.00153375 -0.0872932 -2.85266 -1.22038 101 2 H 10.7041 16.088 16.2292 -0.00356853 0.000483341 0.0201746 -1.01596 1.03728 -2.22715 102 2 H 9.5361 15.0367 16.673 -0.0160409 0.00499151 -0.00171616 2.08905 -0.123096 0.619797 103 1 O 1.51652 10.5724 17.9389 -0.00422393 -0.00585916 0.00482563 -4.71645 -3.07063 -12.6673 104 2 H 2.33165 11.1202 17.7509 0.00955065 -0.029394 -0.00435685 -1.30124 1.24768 8.84299 105 2 H 0.70181 11.1449 17.8473 0.00972537 0.0115748 -0.0108328 0.689414 -0.789357 4.51907 106 1 O 3.22206 16.8314 23.1883 0.00422795 0.00281461 -0.000345941 -5.31699 -12.2583 14.25 107 2 H 2.45749 17.0225 23.8038 0.00973542 -0.0129605 0.011483 -2.31877 1.17161 -3.54829 108 2 H 2.99479 16.0501 22.6072 0.00520592 0.00783521 -0.00751731 -2.09216 3.4104 -3.99185 109 1 O 19.4686 9.82365 10.4805 0.00198944 0.00114462 -0.00119154 8.17534 6.61641 7.27623 110 2 H 18.8567 9.61208 11.2424 0.0104303 -0.0111994 0.0022088 0.0876816 1.09851 -0.225183 111 2 H 19.6498 8.99094 9.95736 0.0124896 0.00558533 -0.004701 -3.7028 1.58486 -2.51182 112 1 O 13.4623 13.5045 16.8976 -0.00199181 0.00661601 0.0042694 -5.57248 0.433792 -0.0688334 113 2 H 13.417 12.6526 17.4192 0.00783508 0.000675737 -0.00452848 6.28003 1.30815 2.00176 114 2 H 13.2044 14.2702 17.4867 0.0110794 0.000212587 0.0183595 3.19348 0.477082 -0.439253 115 1 O 17.0071 9.43121 3.75135 0.000785969 0.000373271 -0.00189055 1.2024 5.84879 -11.35 116 2 H 17.6251 9.73469 3.02626 0.00281963 -0.0288389 -0.0124885 -0.419015 5.5056 4.01534 117 2 H 17.1958 9.94624 4.58741 0.0281786 0.00315419 -0.00972418 -0.852318 -9.95069 3.67099 118 1 O 21.3935 10.5808 23.1391 -0.00146474 0.00684974 -0.00185074 6.57687 4.04266 -7.56989 119 2 H 21.3607 9.677 23.5655 -0.00942701 0.0137824 0.0122557 -3.33507 3.08181 3.84549 120 2 H 21.0929 10.5117 22.1879 0.0181664 -0.00899311 -0.00692814 0.0708933 -4.0212 1.45021 121 1 O 22.9493 14.7911 4.38048 0.00177442 0.0118138 -0.00202624 1.13057 2.54625 3.66278 122 2 H 23.2665 14.2855 5.18268 -0.00581821 -0.0131493 -0.0147183 -0.193184 0.798828 -1.58566 123 2 H 23.6069 14.6807 3.63535 0.00517517 0.0289305 -0.00160367 0.856736 0.844926 1.58818 124 1 O 17.4333 10.2411 22.7661 0.00274045 0.00044175 0.00110342 9.02044 5.70101 -10.6987 125 2 H 16.7283 10.9404 22.8842 -0.0049484 -0.00837816 0.00746863 -6.09123 -7.32447 2.74074 126 2 H 17.3057 9.78459 21.8857 0.00835737 0.00772301 -0.00353651 -1.61811 -3.4057 1.70182 127 1 O 2.54194 13.977 24.3356 0.00409757 0.00453414 -0.00276111 0.00513462 -2.03248 -4.15183 128 2 H 2.49261 14.636 0.164622 -0.0062633 0.00821318 -0.00662594 -0.259688 -1.57706 0.77622 129 2 H 2.18406 14.3951 23.5007 -0.00116937 -0.00553701 -0.00558925 -0.848129 0.518033 0.625151 130 1 O 8.50525 17.0148 23.9179 -0.00273618 0.00288586 0.0067867 -0.440204 -3.81149 6.8198 131 2 H 9.27388 17.3126 24.484 -0.00861776 -0.0237315 0.0288866 -1.3282 1.73362 -3.79869 132 2 H 8.85205 16.5713 23.0916 0.00581513 0.0124737 0.00520707 -0.7879 7.65133 -3.82552 133 1 O 16.1832 6.59589 21.3161 0.000902833 0.000540514 0.00408399 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16.7736 0.324441 -0.00137696 0.000262994 0.00169608 2.46269 8.36072 6.58133 1523 2 H 10.8655 16.9439 1.1295 -0.0122045 0.0190261 -0.00987964 -2.00632 -0.810695 -2.43179 1524 2 H 11.964 17.594 0.111154 -0.000246966 -0.00391816 -0.0117334 -2.87177 1.85957 -0.49631 1525 1 O 1.68377 22.5532 18.1392 0.00430911 0.00156828 -0.000432058 4.91206 8.96998 2.58529 1526 2 H 1.5149 23.4815 18.4701 0.00287062 0.00938448 -0.0228879 -0.460533 -2.95046 5.98071 1527 2 H 2.57598 22.2404 18.4647 0.0162961 0.0207379 -0.0147354 -1.37097 -3.30152 -3.74758 1528 1 O 19.5798 16.3436 1.14731 -0.00196664 0.000620003 -0.00528543 -17.0004 6.71753 8.08856 1529 2 H 19.6225 15.9746 2.07567 -0.0218461 -0.0124548 -0.00948759 12.2915 -3.47997 -3.01901 1530 2 H 19.4559 15.5948 0.496342 0.00493332 0.0103988 -0.017863 8.67163 1.94879 -2.21834 1531 1 O 19.3655 1.07245 22.0384 0.00215171 -0.00345733 -0.00357179 49.5931 -10.0703 5.52008 1532 2 H 19.9326 0.551839 22.6765 0.000786243 -0.00694996 -0.00515602 6.62211 -1.86891 -3.57758 1533 2 H 19.8764 1.23441 21.1942 -0.00882823 -0.0295745 -0.0152825 -2.49965 3.97285 0.321737 1534 1 O 17.9026 16.8171 21.1411 0.00418542 -0.000678658 -0.00576013 2.81533 0.803062 -8.60612 1535 2 H 17.9634 16.1055 21.841 0.00167663 -0.0182074 -0.0232994 -5.64783 2.53673 0.58019 1536 2 H 17.807 16.392 20.2411 -0.0270116 0.0222943 -0.0133158 -2.81933 0.544657 3.53504 ITEM: TIMESTEP 50002 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0428058 24.8772 -0.0428058 24.8772 -0.0428058 24.8772 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4695 23.3135 20.8197 -0.00460843 -0.00171239 0.00135959 4.96691 -0.330155 -0.960981 2 2 H 18.2208 23.2562 20.1624 -0.0118159 4.0661e-05 -0.00714131 2.45126 -4.8743 3.33078 3 2 H 17.8186 23.1413 21.7408 0.00478696 -0.00862889 -0.00341701 -4.55067 -0.422323 1.25275 4 1 O 2.42465 19.0951 19.4935 -0.00699738 -0.00552714 0.00187984 -3.18925 14.9826 -7.7069 5 2 H 2.48174 19.4389 18.5562 0.0145398 -0.00370917 0.00378567 -2.07342 2.1862 1.10225 6 2 H 2.32439 19.8638 20.125 0.0153782 -0.00437074 0.00415248 -4.48551 -3.59593 2.36562 7 1 O 4.17989 3.07674 0.851837 0.00119088 0.00278343 -0.00145597 1.76121 3.94121 8.01057 8 2 H 3.41947 2.59261 1.28458 0.00769014 -0.000537154 0.00640104 0.89088 -5.45242 -5.23583 9 2 H 3.82501 3.69865 0.153858 -0.00873466 0.00147709 0.00233572 0.642353 -2.84278 -2.07374 10 1 O 6.66694 23.3377 24.8214 0.00285958 -0.00595418 0.00354514 -3.5428 2.76052 -1.23751 11 2 H 6.54946 22.3472 -0.0270343 0.00823232 -0.00719155 -0.00381592 0.794204 0.665847 5.05371 12 2 H 7.52389 23.5383 24.3468 0.0149716 0.00242905 0.0287909 -2.91962 -1.74001 -1.34614 13 1 O 7.65036 2.64067 4.48816 -0.00023943 -0.00524424 -0.00267151 2.52097 5.14844 -8.40432 14 2 H 8.3909 2.14463 4.0349 0.014753 0.00357071 0.0120861 1.73991 1.27729 3.85527 15 2 H 7.22319 2.04964 5.17234 -0.00113166 -0.00739872 -0.00499602 1.64994 2.74144 2.39866 16 1 O 17.5557 14.8531 22.9125 -0.00232124 0.00561641 -0.00243899 2.06751 -0.204781 8.37018 17 2 H 18.4281 14.6738 23.3671 -0.00530511 0.0113561 0.0056935 -0.115865 -2.11201 -0.474126 18 2 H 17.3955 14.1573 22.2124 -0.00410631 -0.0111451 0.0145258 -1.88666 2.79488 0.215692 19 1 O 14.3802 22.7953 23.1452 0.00407707 0.000257575 0.00163961 -4.38752 -0.187813 4.00336 20 2 H 14.7432 22.0368 23.6863 0.000689488 -0.00132885 0.00180124 0.133866 -2.17471 -3.18405 21 2 H 13.5684 22.4907 22.647 -0.000134956 0.00512291 0.00539759 1.88149 1.01558 -3.55116 22 1 O 17.0005 1.47319 22.1395 -0.00235068 0.00422868 0.005716 -46.6346 -1.80136 7.88567 23 2 H 16.6471 1.2794 21.2244 -0.00596629 0.00395981 0.00710309 -3.54649 2.86248 0.178328 24 2 H 17.9623 1.20418 22.1892 0.00230578 0.0192052 -0.00284871 -1.12884 8.58513 -3.76732 25 1 O 1.44425 3.54209 0.158452 -0.0100618 -0.00173524 -0.00657639 -1.10397 8.74784 13.9668 26 2 H 0.681123 3.17859 24.5442 -0.0112301 0.00576084 -0.0101307 7.2827 -4.4005 -5.85122 27 2 H 1.58594 4.5041 24.8453 -0.0132754 0.00276461 0.00970791 0.767979 -1.35274 -3.25951 28 1 O 6.38914 14.098 3.90339 -0.00548647 -0.00286726 0.00530769 10.1115 1.11158 4.46832 29 2 H 6.82907 14.3147 3.03194 0.010847 -0.00728553 0.0123821 -1.25924 -6.77743 -1.4036 30 2 H 5.78139 14.8477 4.16534 -0.000916938 0.00406111 -0.00371736 -3.15775 -0.965816 -7.09476 31 1 O 8.68562 1.59226 21.4274 -0.00353519 -0.00807262 0.00215016 2.09343 -1.88976 3.81727 32 2 H 9.12618 1.57791 20.5298 0.006977 0.00231972 0.00704959 -5.34575 -4.4176 -1.68731 33 2 H 7.6972 1.49069 21.3152 -0.00528444 0.0245322 -0.0125514 1.95401 3.14189 9.13924 34 1 O 8.07262 8.51735 6.30627 -0.00215233 0.00437994 -0.00232164 9.56001 6.19052 1.43297 35 2 H 8.89487 9.08034 6.38897 0.00655079 -0.0118192 0.0226383 -3.7809 3.22632 -4.11081 36 2 H 7.27908 9.10661 6.15478 0.0118035 0.0211014 -0.0109193 -1.03741 -4.25989 -0.447157 37 1 O 7.23953 8.94627 23.7393 0.00164914 0.00932159 -1.15785e-05 -10.2586 3.65589 0.512006 38 2 H 6.78148 8.57651 24.5476 0.00981482 -0.0178761 -0.00776441 0.739682 -0.692968 -2.22942 39 2 H 8.16545 9.23429 23.9834 0.00143702 0.0084787 0.00203615 2.84503 -8.8475 -2.72649 40 1 O 17.3157 0.689606 15.5419 0.000961092 -0.00371882 -0.00544302 -5.68434 -3.95529 -0.0223467 41 2 H 17.4205 0.279768 14.6358 0.0119567 -0.00351275 -0.00432101 3.85125 0.464316 0.527068 42 2 H 18.217 0.912013 15.9134 -0.00287514 -0.0145567 0.0104994 -3.2574 2.17662 2.97835 43 1 O 19.7696 1.74232 2.99777 -0.00105036 -9.11064e-05 -0.00306621 -1.11526 3.82541 -3.85453 44 2 H 18.9775 1.97896 2.43524 0.00124564 -0.00737314 -0.00947174 -0.234254 -0.10019 0.328878 45 2 H 19.8747 0.748262 3.02407 -0.000689161 0.000223123 0.00962732 -0.488543 0.637053 0.363335 46 1 O 23.8429 1.6471 6.21073 -0.00110144 -0.0109879 -0.00282056 0.917965 -4.38119 0.372825 47 2 H 23.9096 1.05039 5.41112 0.0241814 0.0016414 -0.0102002 1.12471 2.07062 0.975248 48 2 H 22.9392 2.07464 6.23312 -0.00409462 -0.0162086 -0.0211538 0.976713 -0.524318 0.296003 49 1 O 22.4589 8.81175 12.4196 -0.000948099 -0.00199712 0.000144476 -8.38954 -1.53349 -12.2054 50 2 H 22.5644 7.8661 12.1122 -0.00970825 -0.00944974 0.0199419 -4.79304 -0.414279 2.97122 51 2 H 21.4864 9.03834 12.4729 0.000736779 0.00223955 0.0135721 1.214 3.36605 6.46267 52 1 O 2.59099 3.85371 22.2247 -0.00528495 0.00465838 -0.00617448 8.13061 2.98116 2.62956 53 2 H 2.46747 2.90558 22.5174 -0.000290041 0.00577382 -0.0002403 -1.70359 0.864009 0.800722 54 2 H 2.83557 3.8741 21.2553 -0.010102 0.000150815 -0.00754502 -0.773505 -1.12672 -0.0391755 55 1 O 5.00226 9.30165 4.37685 0.00113203 -0.00126894 0.000549231 2.64796 3.65625 -10.0226 56 2 H 5.59072 9.85576 3.78815 0.0127669 -0.0140449 6.10736e-05 2.26568 -0.365236 2.18785 57 2 H 4.48721 8.65253 3.81715 0.000334052 -0.0027134 0.00284762 2.6746 -0.192198 -2.3535 58 1 O 11.3504 10.7804 8.75915 -0.00192675 -0.00513046 0.00502765 -2.2941 -5.38002 -9.46398 59 2 H 11.5765 9.96093 9.2857 0.00518487 -0.0126236 -0.00954555 -2.80281 1.35927 1.66122 60 2 H 10.7015 10.5436 8.03621 0.0113515 -0.000694484 -0.0084296 0.0398103 1.2241 0.0294244 61 1 O 6.41486 13.8427 20.3515 -0.00212542 -0.000430809 -0.00316244 -0.717897 7.354 2.16745 62 2 H 6.41022 14.2002 21.2854 -0.00759771 0.000118827 -0.00333294 0.857751 -3.41399 1.50949 63 2 H 7.14863 13.1701 20.2557 0.00688806 0.00915274 -0.00214892 -2.96325 -1.71773 -2.15329 64 1 O 20.287 24.0719 3.30413 -0.00375986 -0.0044692 0.00217897 -11.1999 -2.29934 4.69297 65 2 H 20.3894 24.1669 4.29427 -0.0121118 -0.00398785 0.00305677 -1.61842 -1.01411 0.267943 66 2 H 19.4868 23.5064 3.10458 -0.004867 -0.000672528 -0.00441465 -3.37245 4.44155 -1.11127 67 1 O 20.9086 8.37773 24.7114 -0.00515009 -0.001372 0.00251727 0.0184447 11.942 9.41388 68 2 H 21.25 8.71317 0.669405 0.00574346 -0.00035605 -0.00203255 -1.63506 -0.454944 1.26723 69 2 H 19.9175 8.50359 24.6692 -0.00610047 -0.00397095 0.0157663 -0.297 -5.0209 1.69911 70 1 O 4.4409 5.12954 2.68704 0.00085722 0.0023719 -0.00528008 -3.12648 -3.1699 4.89283 71 2 H 3.60794 5.62029 2.43164 -0.0104956 -0.00888362 0.00983806 2.44549 1.96549 0.553126 72 2 H 4.54482 4.32357 2.10437 -0.00658837 -0.00435252 0.00257616 1.05821 1.67003 -1.32332 73 1 O 24.0099 8.75759 2.35773 -0.0034022 0.00298282 0.00129093 -3.13691 0.257184 -0.369345 74 2 H 24.056 7.90159 2.87256 -0.0131962 0.00394825 0.00390752 3.20322 -0.727831 -2.1186 75 2 H 24.2179 9.52378 2.9657 -0.00646968 0.00350394 0.0017833 -0.872513 -0.626296 0.921744 76 1 O 10.0937 14.5037 13.753 0.0034737 -0.00411334 0.00180125 -3.89331 -1.50545 -3.97322 77 2 H 9.42479 14.6772 13.0302 -0.0186873 -0.0171533 0.0190571 4.22937 1.6548 -0.723675 78 2 H 9.95557 15.1558 14.4984 0.00498679 -0.0117881 0.00887512 0.70756 -0.822611 0.157973 79 1 O 17.3074 9.57728 6.3901 -0.00205391 0.00733123 0.000548843 -0.577033 22.7724 -6.10329 80 2 H 17.7013 10.0653 7.16892 -0.00787685 0.00870637 0.00269309 -9.73708 -3.36995 7.34187 81 2 H 17.7341 8.67644 6.31081 -0.000866909 0.00745372 0.00480566 -3.95248 -0.665277 3.44978 82 1 O 9.54007 14.2357 23.7649 0.00467367 -0.00397356 0.00425588 3.98724 -1.2654 -4.77391 83 2 H 9.5781 14.5718 22.824 -0.011032 -0.00249879 0.00408083 1.04904 2.21445 1.22514 84 2 H 9.3643 15.0001 24.3851 0.0160465 -0.00472971 0.00850627 0.588268 -1.53952 0.964605 85 1 O 9.89711 10.7131 6.00077 -0.00240213 0.00161552 -0.00373568 4.61363 3.62477 3.46303 86 2 H 10.7277 10.3101 5.61656 -0.00826797 0.00446514 -0.0195156 -4.03044 -2.48104 -4.35487 87 2 H 9.55923 11.4277 5.3883 -0.0237869 -0.00839606 -0.00369486 -2.45128 -0.894624 2.67032 88 1 O 17.4242 2.62432 1.37854 0.0021211 -0.00535075 0.00318048 -0.604573 -6.41412 2.80756 89 2 H 16.686 3.29215 1.4735 0.0179518 0.0108046 0.0133568 0.359943 -1.88935 -2.2448 90 2 H 17.0561 1.70187 1.49453 -0.0117684 0.00405832 0.0344332 4.62003 1.2975 2.0509 91 1 O 21.3444 9.35497 2.52366 0.00433483 0.00347285 0.00216973 -0.48645 -3.71805 -7.90391 92 2 H 22.3402 9.29031 2.46004 0.00288318 -0.018621 0.00110113 -1.17954 -2.60031 3.10089 93 2 H 20.9845 8.53261 2.9642 -0.0119044 0.0193738 0.0186534 -1.8177 4.41259 2.32089 94 1 O 7.65465 11.2793 19.3918 0.000860047 0.00331478 0.00307873 -0.997395 4.26751 3.93642 95 2 H 7.20117 11.0075 20.2406 -0.00425254 0.00404704 0.000652371 -0.69394 -2.4343 -1.08705 96 2 H 6.96938 11.4142 18.6762 0.00513887 0.00234906 -0.00128279 0.96401 -1.58156 -0.908364 97 1 O 0.750948 17.1109 20.3766 0.00626778 -0.000931237 0.00335272 -1.31844 -4.85118 1.98544 98 2 H 24.6944 17.247 20.21 0.00337584 -0.00243302 0.0186636 0.989039 0.21002 -1.98906 99 2 H 1.26456 17.8786 19.9935 0.000226674 -0.00684022 -0.0167722 -0.162718 -0.524483 2.66613 100 1 O 9.71187 15.9404 16.277 -0.00507869 0.00418708 0.00150537 -0.348942 -3.34788 -0.967922 101 2 H 10.7004 16.0885 16.2487 -0.0040144 0.000943731 0.0191536 -1.12953 1.18051 -2.70705 102 2 H 9.52065 15.0416 16.6712 -0.0151054 0.00494209 -0.00146763 2.43021 -0.118784 0.578881 103 1 O 1.51282 10.5666 17.9433 -0.00433726 -0.00594356 0.00448181 -3.89987 -3.31283 -13.6831 104 2 H 2.34147 11.0911 17.7481 0.00892426 -0.0286256 -0.000623368 -1.72393 2.47646 9.14813 105 2 H 0.712314 11.1564 17.8371 0.00995752 0.0111982 -0.00881987 0.421744 -1.03393 5.18729 106 1 O 3.22671 16.8338 23.1876 0.004091 0.00248109 1.42795e-05 -5.20736 -13.2811 13.3014 107 2 H 2.46729 17.0095 23.8139 0.00877798 -0.0124017 0.0100013 -2.30155 1.53058 -3.5992 108 2 H 3.00007 16.0584 22.5983 0.00426387 0.0092629 -0.00905522 -2.45057 3.46228 -3.4121 109 1 O 19.4703 9.82502 10.4795 0.00220702 0.00131307 -0.00100169 8.43952 6.25111 7.25612 110 2 H 18.8668 9.60126 11.2447 0.0103697 -0.0106495 0.00202545 -0.387491 1.55911 -0.659895 111 2 H 19.6611 8.99704 9.95228 0.0108838 0.00619914 -0.00566066 -4.04326 1.36823 -2.10822 112 1 O 13.4601 13.511 16.9016 -0.002134 0.00662346 0.00428103 -5.27676 0.056205 0.906915 113 2 H 13.4261 12.6535 17.4149 0.0103525 0.00126689 -0.00374243 5.84279 1.53948 1.7888 114 2 H 13.2161 14.2704 17.5047 0.0123754 0.000428926 0.0180444 3.04219 0.565071 -1.09282 115 1 O 17.0076 9.43182 3.74978 0.000821203 0.000512932 -0.00218413 1.48265 4.82702 -11.0784 116 2 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2.54657 13.9814 24.3321 0.00409723 0.00448745 -0.00287915 -0.0807496 -1.59221 -4.84195 128 2 H 2.48683 14.6438 0.158821 -0.00632104 0.00749743 -0.00629818 -0.0137323 -1.87761 0.807956 129 2 H 2.18327 14.3896 23.4947 -0.00148608 -0.00526386 -0.00528465 -0.676895 0.8022 0.846664 130 1 O 8.50272 17.0174 23.9242 -0.00275874 0.00278187 0.00696314 -1.25248 -4.17495 6.59117 131 2 H 9.26515 17.2889 24.5114 -0.00907533 -0.0229467 0.0272185 -0.869851 2.06572 -4.25999 132 2 H 8.85789 16.5851 23.0954 0.00551804 0.0156802 0.00373646 -0.647876 7.78838 -3.26376 133 1 O 16.1837 6.59684 21.3197 0.000494444 0.000715393 0.003958 -16.1397 6.09597 -5.45059 134 2 H 15.2397 6.91405 21.4095 -0.0105638 -0.0258048 -0.0178419 2.22792 -0.0840967 0.140717 135 2 H 16.3468 5.84926 21.9634 0.00384804 -0.00126377 0.000898306 -0.886231 -2.9945 -4.44718 136 1 O 13.2066 5.51992 17.2017 0.00100884 -0.000984979 0.0079672 -1.8026 -4.20998 -5.77582 137 2 H 12.856 6.1923 17.8535 0.0261478 0.00567807 0.0146742 4.59288 0.010253 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15.3006 -0.00110536 0.00764902 0.00279627 0.246178 2.21163 1.96891 1504 1 O 9.62533 18.6543 19.2484 -0.000376238 -0.000924176 -0.00169436 3.65961 0.806908 -5.82985 1505 2 H 10.4856 18.1754 19.423 0.00385233 0.00637344 -0.00212481 -2.2342 -2.22968 4.32551 1506 2 H 9.02412 18.0712 18.7022 0.00917443 -0.00120416 -0.0120497 -2.37212 -1.65335 5.26056 1507 1 O 18.2028 8.72305 24.8636 0.000779487 -0.00484869 0.00499415 3.09086 -0.892076 -2.77392 1508 2 H 17.3223 8.41024 0.299653 -0.0118029 0.0101112 -0.0127484 3.5941 -3.31873 0.550105 1509 2 H 18.0705 9.13466 23.962 0.0269194 -0.00836493 -0.000552167 -4.17209 6.20816 5.31338 1510 1 O 19.8923 14.4576 24.2183 -0.000697329 -0.00183622 0.000881966 -1.53418 -10.3348 -0.819868 1511 2 H 20.274 13.6582 24.6822 -0.010908 -0.0196137 -0.0211577 2.79382 4.28705 1.29522 1512 2 H 20.6144 14.9215 23.7051 0.00612314 0.00541133 0.0168869 -2.19962 -1.6154 -2.14894 1513 1 O 23.5201 23.3546 15.4509 -0.0025942 0.00817935 9.1144e-06 -6.73084 4.60765 -2.55014 1514 2 H 23.7718 24.1965 14.9737 -0.0101605 0.0197625 0.0163634 1.81636 1.23262 5.07728 1515 2 H 23.3168 23.5618 16.4077 -0.00281318 -0.0125178 0.00448815 -1.13588 -4.34636 -0.473819 1516 1 O 12.3101 21.2607 20.7287 -0.000685567 -0.0038636 -0.00161324 1.64958 10.198 1.24948 1517 2 H 13.1678 20.7562 20.6297 -0.0135747 -0.0248184 -0.00678157 -4.40375 -3.87165 -0.199782 1518 2 H 12.2242 21.9215 19.9832 0.0224207 0.0150366 0.0124224 5.88711 -1.77782 0.834561 1519 1 O 24.0556 0.0427038 3.82552 -0.00418915 -0.00285498 -0.00466499 -3.19222 8.40892 11.0514 1520 2 H 23.3744 0.594807 3.34479 -0.000353301 0.0158686 0.0112299 2.39215 -2.4451 -3.22152 1521 2 H 23.7658 24.0057 3.83032 -0.017873 0.00115278 -0.0200543 5.6281 -0.117417 -6.23868 1522 1 O 11.4323 16.7737 0.326879 -0.00132465 0.000490795 0.00186657 1.55419 9.05674 6.43616 1523 2 H 10.853 16.9625 1.11973 -0.01292 0.0186046 -0.0108472 -1.43173 -1.23455 -2.22257 1524 2 H 11.9632 17.5902 0.0999838 -0.00137151 -0.00322772 -0.0118879 -2.54607 1.4699 -0.239212 1525 1 O 1.68872 22.5543 18.1385 0.00443463 0.00180444 -0.000372571 4.63474 9.07137 1.96904 1526 2 H 1.51827 23.4897 18.4482 0.00275461 0.00818022 -0.0202536 -0.100585 -2.85876 6.7283 1527 2 H 2.59252 22.2599 18.4489 0.0156036 0.0192618 -0.0160995 -1.97747 -3.82579 -2.81354 1528 1 O 19.5773 16.3441 1.14274 -0.00242207 0.000784598 -0.00508507 -17.804 5.86207 7.29695 1529 2 H 19.6028 15.9612 2.06611 -0.0165571 -0.0138222 -0.0106544 13.2071 -3.0986 -2.59526 1530 2 H 19.4623 15.6054 0.478664 0.00855785 0.0111669 -0.0185816 8.78755 1.74407 -1.23031 1531 1 O 19.3679 1.06947 22.0344 0.00341959 -0.00371947 -0.00342784 47.34 -9.93504 5.53122 1532 2 H 19.9344 0.545144 22.6701 0.00345015 -0.00771456 -0.00665977 6.21193 -1.8097 -3.66353 1533 2 H 19.8666 1.20627 21.1785 -0.00981276 -0.027789 -0.0150722 -2.23714 4.65204 0.702847 1534 1 O 17.9065 16.8162 21.1347 0.00424549 -0.000665821 -0.00600078 1.7279 0.186735 -9.72774 1535 2 H 17.9636 16.0876 21.8173 -0.00062831 -0.0170243 -0.0229471 -5.45858 3.17747 1.13474 1536 2 H 17.7791 16.4142 20.2281 -0.028116 0.0224737 -0.0117631 -2.48088 0.302842 3.95586 ITEM: TIMESTEP 50003 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0422185 24.8766 -0.0422185 24.8766 -0.0422185 24.8766 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4647 23.3112 20.8207 -0.00448034 -0.00172421 0.0013323 4.88182 -0.554413 -1.14172 2 2 H 18.2092 23.2548 20.1556 -0.0107567 -0.00198637 -0.00575957 2.6604 -4.89194 3.3316 3 2 H 17.8222 23.1321 21.7372 0.00287157 -0.00876386 -0.00284671 -4.68112 -0.221733 1.49742 4 1 O 2.41809 19.0894 19.4949 -0.00704867 -0.00514075 0.0016748 -0.652343 14.6294 -7.99446 5 2 H 2.49631 19.4353 18.56 0.0134203 -0.00274856 0.004205 -3.33089 2.44471 0.915348 6 2 H 2.33931 19.8584 20.1293 0.0133225 -0.00578513 0.00509746 -5.42989 -3.21543 2.18425 7 1 O 4.1815 3.08001 0.85103 0.0012292 0.00288334 -0.00123664 1.15546 3.66714 8.77904 8 2 H 3.42777 2.5914 1.29042 0.00803177 -0.00286364 0.00415411 0.749522 -5.75619 -5.59449 9 2 H 3.81682 3.69995 0.156342 -0.00845811 0.000279451 0.00145058 0.69641 -2.92849 -2.19255 10 1 O 6.67002 23.3313 24.8244 0.00276787 -0.00587603 0.00350955 -3.50329 3.28479 -1.52519 11 2 H 6.55813 22.3397 -0.029215 0.00848564 -0.00692175 -0.00172754 0.420365 0.639267 5.01083 12 2 H 7.53849 23.5398 24.3747 0.0137487 0.00172642 0.0280888 -2.98311 -1.647 -2.05725 13 1 O 7.65038 2.63595 4.48575 -0.000168464 -0.00511264 -0.00290083 2.90873 4.97584 -9.10178 14 2 H 8.40621 2.14896 4.04818 0.0154186 0.00410269 0.0137003 1.45601 1.28318 3.91287 15 2 H 7.22264 2.0433 5.16818 -0.000475147 -0.00618219 -0.00394557 1.51398 3.12512 2.66604 16 1 O 17.5532 14.8586 22.9097 -0.00226182 0.00560392 -0.0022116 2.50264 -0.814682 9.04696 17 2 H 18.4225 14.6846 23.3722 -0.00528662 0.0104755 0.00542479 0.208795 -2.13882 -0.824638 18 2 H 17.3908 14.1467 22.2265 -0.00488821 -0.00993334 0.0145124 -1.87754 3.05142 -0.290462 19 1 O 14.3841 22.795 23.1464 0.00396156 0.000242211 0.00174035 -4.4923 -0.990047 3.68194 20 2 H 14.7438 22.0346 23.6869 0.000706171 -0.00225301 0.000486275 -0.0539828 -2.27694 -3.15273 21 2 H 13.5686 22.4956 22.6511 0.000634372 0.00553854 0.00391005 1.82522 0.983233 -3.6197 22 1 O 16.9974 1.47791 22.1449 -0.00352038 0.00418542 0.00591046 -42.7898 -1.55548 6.9197 23 2 H 16.6402 1.28448 21.2311 -0.00741786 0.00514026 0.00717774 -3.44284 2.82207 0.176238 24 2 H 17.9642 1.22569 22.1851 0.00169173 0.0224824 -0.00428351 -1.8313 7.19064 -3.14348 25 1 O 1.43469 3.54089 0.152636 -0.0100761 -0.00150258 -0.00619399 0.127961 9.06448 15.3517 26 2 H 0.671957 3.18387 24.5323 -0.00815751 0.00390039 -0.0125682 7.52931 -4.5673 -5.88541 27 2 H 1.57333 4.50696 24.8538 -0.0129952 0.0022349 0.00822637 0.591839 -1.20138 -3.88553 28 1 O 6.38406 14.0951 3.90916 -0.00522008 -0.00283257 0.00542631 10.3232 1.57406 4.54171 29 2 H 6.83992 14.3059 3.04447 0.010264 -0.0100294 0.011777 -1.55753 -6.43733 -1.52053 30 2 H 5.78013 14.8514 4.16054 -0.00224819 0.00361534 -0.00668963 -3.25556 -1.18484 -7.22297 31 1 O 8.68229 1.58468 21.4292 -0.00346868 -0.00810652 0.00225389 3.03363 -0.610422 4.0905 32 2 H 9.1322 1.57982 20.5362 0.00470717 0.000435085 0.00624708 -5.59532 -4.66426 -2.18427 33 2 H 7.69254 1.51639 21.3041 -0.00447235 0.02565 -0.00868417 1.96244 2.22621 9.50233 34 1 O 8.0708 8.522 6.30426 -0.00190437 0.00452859 -0.00226732 9.4273 5.12765 2.74744 35 2 H 8.90081 9.06935 6.41104 0.00507403 -0.0103978 0.0208362 -3.33882 3.63076 -4.58823 36 2 H 7.29091 9.12699 6.14406 0.0113078 0.0193314 -0.0111157 -1.35942 -4.28301 -0.491034 37 1 O 7.24129 8.95581 23.7388 0.00139502 0.00940031 1.43938e-05 -9.1941 2.25767 1.47431 38 2 H 6.79171 8.55867 24.5388 0.0100088 -0.0179739 -0.00867658 0.187752 0.234457 -2.15981 39 2 H 8.16768 9.24108 23.9844 0.00263005 0.00486637 0.000793828 2.90197 -8.56281 -3.26046 40 1 O 17.3163 0.686388 15.5363 0.000814286 -0.00381294 -0.00544212 -5.55336 -3.19955 0.153174 41 2 H 17.433 0.276924 14.6315 0.0135001 -0.00337894 -0.00404686 3.57605 0.1829 0.796873 42 2 H 18.2132 0.89845 15.9243 -0.00421122 -0.0137303 0.0117007 -3.17773 1.81528 2.80201 43 1 O 19.7682 1.74278 2.9951 -0.0010755 3.26656e-06 -0.00316009 -0.795081 3.39264 -3.28956 44 2 H 18.9784 1.97206 2.42631 0.00115854 -0.00736494 -0.00932267 -0.186275 0.145009 0.396193 45 2 H 19.8736 0.749168 3.03422 -0.000903102 0.000478099 0.00971363 -0.541729 0.591258 0.0455711 46 1 O 23.8413 1.63656 6.20821 -0.00107169 -0.0110968 -0.00282187 1.36929 -3.81688 -0.440888 47 2 H 23.9335 1.053 5.40145 0.0245232 0.002389 -0.00970832 0.504616 1.53011 1.40218 48 2 H 22.9349 2.05881 6.21231 -0.00369764 -0.0164312 -0.0209608 0.938847 -0.536584 0.648871 49 1 O 22.4573 8.80991 12.4196 -0.00117863 -0.00204613 -0.000169777 -9.2293 -2.19205 -11.8282 50 2 H 22.5532 7.85678 12.1328 -0.0116123 -0.00953602 0.0211384 -4.37362 0.00537851 2.7791 51 2 H 21.4869 9.04144 12.4878 0.00131554 0.00366956 0.0162187 1.57394 3.52213 6.27891 52 1 O 2.58627 3.85881 22.2181 -0.00507926 0.00473384 -0.00610355 7.65946 2.73608 2.86503 53 2 H 2.46729 2.91198 22.5168 -0.000998909 0.00611762 7.97531e-05 -1.71152 0.788254 0.741464 54 2 H 2.82576 3.87442 21.2474 -0.010355 -0.000303598 -0.0075359 -0.437848 -1.06275 0.0885693 55 1 O 5.00377 9.30057 4.37765 0.00121648 -0.00118072 0.000275032 3.79749 3.10456 -10.9526 56 2 H 5.60428 9.84176 3.78907 0.013636 -0.0141369 0.000956473 1.91256 -0.0679817 2.12613 57 2 H 4.48847 8.64995 3.81992 0.00135882 -0.00273362 0.00186336 2.26247 0.0967395 -2.3907 58 1 O 11.3485 10.7753 8.76423 -0.0019661 -0.00526949 0.00477028 -0.693129 -5.19354 -10.2756 59 2 H 11.5811 9.9487 9.27665 0.0038744 -0.0121033 -0.00877847 -3.51479 1.15686 2.04148 60 2 H 10.7129 10.5432 8.028 0.0113227 -0.000170568 -0.00837996 -0.187107 1.30062 0.215838 61 1 O 6.41301 13.8423 20.348 -0.00214989 -0.000240523 -0.00310278 -1.12932 7.20273 2.43066 62 2 H 6.40309 14.1995 21.2819 -0.00719325 -0.00128049 -0.00270403 1.09642 -3.32802 1.52302 63 2 H 7.15515 13.1789 20.2528 0.00567222 0.00841392 -0.00305469 -2.89965 -1.84849 -2.20913 64 1 O 20.2827 24.0668 3.3068 -0.00405992 -0.00451754 0.0023037 -11.7037 -1.34584 4.82061 65 2 H 20.3766 24.1622 4.29777 -0.0127509 -0.00443195 0.00316855 -1.45208 -1.1227 0.268392 66 2 H 19.4809 23.5062 3.10037 -0.00622153 0.00114228 -0.00487722 -3.15017 4.30267 -1.11418 67 1 O 20.9031 8.3767 24.7135 -0.00514339 -0.00105379 0.00276067 0.552929 12.4083 9.17059 68 2 H 21.255 8.7129 0.668189 0.00503793 -0.00055691 -0.00146964 -1.76837 -0.512539 1.44634 69 2 H 19.911 8.49876 24.6847 -0.00620327 -0.00610115 0.0164435 -0.193902 -5.23954 1.55247 70 1 O 4.44209 5.13222 2.68228 0.000776652 0.00229066 -0.00513636 -3.04471 -3.07017 6.15813 71 2 H 3.59836 5.61213 2.44206 -0.00945115 -0.0080142 0.00993645 2.59407 2.22976 -0.0861694 72 2 H 4.53882 4.31994 2.10716 -0.00609637 -0.00359935 0.00192445 1.317 1.96191 -1.81846 73 1 O 24.0059 8.76075 2.35949 -0.0034785 0.00298541 0.00127736 -2.65936 -0.093608 -0.683216 74 2 H 24.0429 7.90561 2.87647 -0.0118223 0.00363525 0.00306088 3.42583 -0.783017 -1.96332 75 2 H 24.2106 9.52729 2.96812 -0.00687218 0.0032611 0.00215358 -1.06204 -0.546218 0.860966 76 1 O 10.0972 14.4995 13.7547 0.00336845 -0.00416479 0.00171232 -4.19548 -2.38147 -2.84849 77 2 H 9.40712 14.6603 13.0491 -0.0168204 -0.0162742 0.018579 4.77878 2.59333 -1.59333 78 2 H 9.96082 15.1438 14.5072 0.00530802 -0.0120572 0.00888665 0.836538 -0.46573 -0.108861 79 1 O 17.3051 9.58504 6.39085 -0.00205115 0.00790986 0.000390938 0.811367 21.3932 -5.97847 80 2 H 17.6911 10.0734 7.17338 -0.0119408 0.00729945 0.00567872 -9.83753 -3.41489 7.04093 81 2 H 17.7321 8.68393 6.31662 -0.00252603 0.00715418 0.00621987 -4.04053 -0.783312 3.36043 82 1 O 9.54493 14.2316 23.7686 0.00477682 -0.00400888 0.0041278 3.84741 -1.3898 -5.07009 83 2 H 9.56742 14.5697 22.8278 -0.010544 -0.00154254 0.00459197 1.31009 2.39455 1.23459 84 2 H 9.38061 14.9949 24.3933 0.0162926 -0.00539506 0.00892775 0.585671 -1.66271 1.05991 85 1 O 9.89488 10.7148 5.99739 -0.00228066 0.00170614 -0.00365353 4.7026 3.28727 2.86232 86 2 H 10.7187 10.3141 5.59646 -0.00993845 0.00344011 -0.0211971 -4.01199 -2.46076 -3.73261 87 2 H 9.53506 11.4191 5.38549 -0.0247349 -0.00873723 -0.00252992 -2.09894 -0.743046 2.94503 88 1 O 17.4261 2.61935 1.38228 0.002108 -0.00551563 0.00328236 -0.421789 -6.13303 4.94753 89 2 H 16.7039 3.30299 1.4869 0.0179476 0.009949 0.0121886 -0.393268 -2.24087 -3.39302 90 2 H 17.045 1.7067 1.5299 -0.00984904 0.00452567 0.034903 4.63582 0.95126 0.187542 91 1 O 21.3483 9.35854 2.5262 0.0043099 0.00336302 0.00197102 -1.46996 -4.72088 -7.31663 92 2 H 22.3424 9.2713 2.46225 0.00236939 -0.0195375 0.0023786 -1.29799 -1.80204 3.05312 93 2 H 20.9718 8.55308 2.98378 -0.0125056 0.0211446 0.0194851 -1.0702 4.10522 1.67287 94 1 O 7.65573 11.2827 19.3946 0.000834082 0.00342966 0.00318449 -0.998088 4.47951 4.11653 95 2 H 7.19702 11.0111 20.2407 -0.00452407 0.00300996 0.000202465 -0.61122 -2.56528 -1.08107 96 2 H 6.97498 11.4162 18.6745 0.00553861 0.00166996 -0.00165511 0.958237 -1.69203 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0.0534263 -2.61188 -0.36946 1486 1 O 20.7828 21.9802 21.4903 -0.00244585 -0.000658727 0.00133563 1.59516 3.94174 0.803021 1487 2 H 20.0763 21.3748 21.8567 0.00918538 -0.0137693 0.00221493 3.88254 0.373882 5.46786 1488 2 H 20.5073 22.3047 20.5855 -0.000535697 -0.0213565 -0.00671717 -3.28809 -2.43165 1.46549 1489 1 O 4.27373 21.6303 18.9619 -0.00387635 -0.00490265 0.00305289 0.0474455 12.9228 -2.7124 1490 2 H 5.25063 21.7026 18.761 -0.00683644 -0.0179708 -0.0162413 -1.50018 -1.05338 -1.44626 1491 2 H 4.12777 20.9277 19.6583 0.000385855 -0.00349985 0.00543561 -0.398134 0.122803 -1.06646 1492 1 O 1.61249 24.6007 0.039861 0.00486648 0.00602547 0.0068963 -0.447129 -1.98509 -5.39724 1493 2 H 2.16655 24.7693 0.855032 0.00191015 -0.0125443 0.0128321 1.85722 3.64759 -3.57533 1494 2 H 0.753494 0.188983 0.109999 0.0144888 0.0227883 0.00470977 -2.4601 -6.79173 4.72043 1495 1 O 12.4227 16.3457 15.6547 -0.000689643 -0.000577277 0.00368033 -2.12742 6.00392 -3.44299 1496 2 H 12.1809 16.6967 14.7501 -0.0106815 -0.00113831 0.0060821 -1.86085 1.89348 1.13442 1497 2 H 12.9374 17.0415 16.1556 0.0128493 -0.00363457 -0.00588322 -0.54949 -0.279869 -0.276509 1498 1 O 3.64602 17.0858 18.2598 0.00258209 -0.000326473 0.00279513 -1.08678 -10.8374 -1.63328 1499 2 H 3.09428 17.8246 18.6465 0.0198907 0.00399779 0.0192856 3.62552 -2.26612 4.46074 1500 2 H 4.2882 17.4634 17.5927 0.0230193 0.00165007 0.0235005 -1.52699 -4.40974 -0.517881 1501 1 O 10.9208 4.39903 16.0489 -0.000273243 0.00201981 -0.00172453 0.56366 -4.78963 -0.902397 1502 2 H 10.1418 4.06031 16.5764 -8.42096e-05 -0.0064281 -0.00677775 -0.00428023 -1.01474 -1.04876 1503 2 H 10.5918 4.97897 15.3037 -0.000997983 0.00854935 0.00361631 0.271945 2.12061 1.98001 1504 1 O 9.62513 18.6531 19.2463 -0.000279513 -0.000896262 -0.00184387 3.74158 1.33837 -5.58395 1505 2 H 10.489 18.181 19.4215 0.00293242 0.00542078 -0.000350176 -2.20074 -2.36483 4.22621 1506 2 H 9.03296 18.0694 18.6909 0.0081891 -0.00193941 -0.00989138 -2.38182 -1.88818 5.14675 1507 1 O 18.2033 8.71836 24.868 0.000864439 -0.00486135 0.00491961 3.39673 -0.0204252 -2.98323 1508 2 H 17.311 8.41985 0.287589 -0.0102912 0.00858071 -0.0124195 3.69785 -4.06248 1.04384 1509 2 H 18.0963 9.12774 23.962 0.0250786 -0.00580318 0.0015448 -4.71648 6.1404 4.79018 1510 1 O 19.8913 14.4555 24.2187 -0.000737515 -0.00209287 0.000859445 -1.53096 -9.2711 -0.912527 1511 2 H 20.2633 13.6394 24.6607 -0.00973029 -0.0178446 -0.0204692 2.8883 4.25074 2.03707 1512 2 H 20.6196 14.9264 23.721 0.00518155 0.00467751 0.0157997 -2.34135 -1.92402 -3.1014 1513 1 O 23.5169 23.3623 15.4507 -0.00277327 0.00830016 -5.37212e-05 -6.93337 4.53708 -2.25521 1514 2 H 23.7614 24.216 14.991 -0.00935706 0.0201737 0.0184198 2.06213 0.733886 4.81815 1515 2 H 23.3132 23.5478 16.4119 -0.003226 -0.0142414 0.00423434 -0.851088 -3.94892 -0.752262 1516 1 O 12.3095 21.2565 20.7267 -0.000644123 -0.00359912 -0.00157402 1.52759 10.0725 1.76859 1517 2 H 13.1533 20.7302 20.6225 -0.0153899 -0.02623 -0.0068499 -4.33194 -2.91148 -0.124491 1518 2 H 12.2479 21.9357 19.9954 0.0247552 0.0141334 0.0127098 5.34468 -2.5849 0.541454 1519 1 O 24.0508 0.040542 3.8214 -0.00426423 -0.00261933 -0.004376 -2.50141 9.64442 11.1016 1520 2 H 23.374 0.610727 3.35578 0.000524364 0.0147679 0.00979689 1.83669 -2.86995 -3.691 1521 2 H 23.7485 24.0063 3.80937 -0.0154655 0.00111847 -0.0225235 5.98405 -0.048714 -5.64351 1522 1 O 11.4311 16.7742 0.329399 -0.00129678 0.000733541 0.00203032 0.592178 9.50126 6.0653 1523 2 H 10.8399 16.9807 1.10896 -0.0134132 0.0180219 -0.011675 -0.935282 -1.58631 -1.75781 1524 2 H 11.9613 17.5871 0.0886262 -0.00232701 -0.00266954 -0.011934 -2.05653 1.22172 0.0257644 1525 1 O 1.69372 22.5558 18.1378 0.00454875 0.00204005 -0.000331123 4.04137 8.92549 1.20493 1526 2 H 1.52151 23.4968 18.429 0.00279339 0.00706096 -0.0173211 0.285458 -2.53971 7.41517 1527 2 H 2.60818 22.2779 18.4319 0.0147167 0.0175724 -0.0170518 -2.30691 -4.32795 -1.76283 1528 1 O 19.5743 16.3448 1.13828 -0.00289213 0.000922236 -0.00490551 -18.1156 4.65455 6.49268 1529 2 H 19.5887 15.9466 2.05541 -0.010956 -0.0149733 -0.0116116 13.7909 -2.43751 -2.00928 1530 2 H 19.4723 15.6168 0.460389 0.0121665 0.0118554 -0.0189332 8.59276 1.56502 -0.450428 1531 1 O 19.3716 1.06616 22.0306 0.00461633 -0.00397229 -0.00328291 44.139 -9.35646 5.59141 1532 2 H 19.9388 0.537613 22.6622 0.00594539 -0.00847222 -0.00817137 5.80764 -1.83513 -3.61453 1533 2 H 19.856 1.17997 21.1632 -0.0106686 -0.0257414 -0.0147479 -1.87912 5.23316 0.870652 1534 1 O 17.9105 16.8153 21.1282 0.00427477 -0.000666301 -0.00626904 0.462399 -0.2158 -10.718 1535 2 H 17.9616 16.0711 21.7941 -0.00281931 -0.015615 -0.0223359 -5.09718 3.62459 1.8264 1536 2 H 17.7502 16.4365 20.2168 -0.0290646 0.022538 -0.01009 -2.06939 -0.009099 4.11377 ITEM: TIMESTEP 50004 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0417278 24.8761 -0.0417278 24.8761 -0.0417278 24.8761 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4601 23.3091 20.8217 -0.00435432 -0.00174235 0.00130088 4.80426 -0.814402 -1.27517 2 2 H 18.1988 23.2513 20.1502 -0.00962717 -0.00400669 -0.0043767 2.78908 -4.84061 3.33502 3 2 H 17.8239 23.1228 21.7343 0.000910929 -0.00880999 -0.00218527 -4.76726 0.00552143 1.69137 4 1 O 2.41142 19.0842 19.4962 -0.00703547 -0.0047662 0.00146572 1.73851 14.07 -8.01343 5 2 H 2.50943 19.4328 18.5641 0.0118027 -0.00167708 0.00453841 -4.4721 2.71957 0.688177 6 2 H 2.3519 19.8516 20.1345 0.0109074 -0.00701554 0.00594153 -6.21567 -2.70873 1.87902 7 1 O 4.18306 3.08331 0.850364 0.00124996 0.00297517 -0.000999164 0.418452 3.32446 9.39472 8 2 H 3.43631 2.58773 1.29385 0.00833886 -0.00529658 0.00177348 0.724562 -5.96378 -5.87822 9 2 H 3.80884 3.69997 0.15782 -0.00814938 -0.000943086 0.000528794 0.796815 -2.96191 -2.24962 10 1 O 6.67297 23.325 24.8274 0.00267696 -0.00578532 0.00346615 -3.47912 3.71597 -1.83188 11 2 H 6.56694 22.3325 -0.0294125 0.00859841 -0.0066567 0.000341415 0.117151 0.642468 4.95863 12 2 H 7.55181 23.5408 24.4019 0.0125132 0.00106553 0.0271079 -2.979 -1.53836 -2.68823 13 1 O 7.65043 2.63129 4.48304 -8.60617e-05 -0.00498727 -0.00314613 3.39471 4.66674 -9.62558 14 2 H 8.42208 2.15373 4.06303 0.0159516 0.00464049 0.0153213 1.10158 1.30512 3.88795 15 2 H 7.22268 2.03817 5.16507 0.000111243 -0.00480783 -0.00280351 1.31159 3.50078 2.83912 16 1 O 17.5507 14.8641 22.9072 -0.00219331 0.00557593 -0.00196734 2.76098 -1.38671 9.65707 17 2 H 18.417 14.6946 23.377 -0.00513783 0.00959073 0.00501157 0.51171 -2.1311 -1.16997 18 2 H 17.3853 14.1373 22.2406 -0.00564958 -0.00862606 0.0142903 -1.78741 3.25389 -0.789765 19 1 O 14.3879 22.7949 23.1477 0.00384248 0.000203831 0.00183187 -4.65756 -1.94763 3.29789 20 2 H 14.7444 22.0314 23.6863 0.000649409 -0.00320519 -0.0008128 -0.219981 -2.30915 -3.10657 21 2 H 13.5696 22.5009 22.6539 0.00138434 0.00593923 0.00240348 1.78769 0.943512 -3.64161 22 1 O 16.9931 1.48251 22.1505 -0.00458282 0.00415104 0.00607736 -38.4203 -1.11917 5.77912 23 2 H 16.6319 1.29065 21.238 -0.00881916 0.00628238 0.0072611 -3.30359 2.67716 0.220453 24 2 H 17.9652 1.25011 22.1797 0.000789954 0.0251237 -0.00543167 -2.51462 5.51998 -2.38545 25 1 O 1.42505 3.53985 0.147125 -0.0100605 -0.0012635 -0.0057817 1.17109 9.23507 16.2449 26 2 H 0.665824 3.18719 24.518 -0.00499081 0.00199185 -0.0149659 7.73348 -4.63075 -5.65795 27 2 H 1.56088 4.50926 24.8607 -0.0127764 0.00176861 0.0065174 0.471341 -1.04673 -4.35395 28 1 O 6.37922 14.0922 3.91498 -0.00495112 -0.0027849 0.00554309 10.3019 2.10221 4.3298 29 2 H 6.85008 14.2944 3.0563 0.00957512 -0.0126316 0.0111436 -1.76855 -6.09304 -1.53925 30 2 H 5.77746 14.8547 4.15268 -0.00357817 0.00307601 -0.00968577 -3.15074 -1.41611 -7.20786 31 1 O 8.67901 1.57699 21.4311 -0.00337664 -0.00810609 0.00236479 4.04289 0.731799 4.3658 32 2 H 9.13587 1.57971 20.5416 0.00232747 -0.00155473 0.00524841 -5.87333 -4.92297 -2.63161 33 2 H 7.68866 1.54293 21.297 -0.00365466 0.0263708 -0.00470058 1.98029 1.22901 9.69663 34 1 O 8.06919 8.52675 6.30226 -0.00166198 0.00465071 -0.002181 9.12962 4.16149 3.87871 35 2 H 8.90533 9.05984 6.43117 0.00378476 -0.00882851 0.0188547 -2.87637 3.93712 -4.97267 36 2 H 7.30214 9.14556 6.13309 0.010691 0.017559 -0.0113265 -1.61998 -4.26991 -0.51677 37 1 O 7.24277 8.96537 23.7383 0.00117375 0.00944032 6.3874e-05 -7.74205 0.699236 2.30946 38 2 H 6.80198 8.54089 24.5292 0.0099575 -0.017679 -0.0095391 -0.441681 1.19877 -1.98984 39 2 H 8.17108 9.2443 23.984 0.00380679 0.00140637 -0.000652891 2.76576 -8.11081 -3.71039 40 1 O 17.3169 0.682995 15.5307 0.000672427 -0.00388717 -0.00543608 -5.304 -2.43617 0.368107 41 2 H 17.4471 0.274061 14.6275 0.0149122 -0.00336332 -0.0036567 3.21834 -0.105338 1.08573 42 2 H 18.2081 0.885549 15.9365 -0.00551573 -0.0130603 0.0128165 -3.10453 1.42225 2.5661 43 1 O 19.7668 1.74325 2.99226 -0.00109213 8.67658e-05 -0.00323916 -0.465229 2.99281 -2.72317 44 2 H 18.9792 1.96513 2.41746 0.0010944 -0.00725666 -0.00914689 -0.123584 0.381772 0.457125 45 2 H 19.8723 0.750228 3.04431 -0.00113367 0.000714834 0.00966472 -0.568522 0.549006 -0.287891 46 1 O 23.8398 1.62584 6.20563 -0.00102929 -0.0111904 -0.00284384 1.88538 -3.22417 -1.20828 47 2 H 23.9576 1.05615 5.39231 0.0245914 0.00290114 -0.00905515 -0.193126 0.935732 1.75145 48 2 H 22.9309 2.04267 6.19173 -0.0033168 -0.0166573 -0.0206195 0.898582 -0.54122 1.01024 49 1 O 22.4556 8.80797 12.4192 -0.00143217 -0.00211149 -0.000471452 -10.1465 -2.78427 -11.2401 50 2 H 22.5403 7.84742 12.1545 -0.013325 -0.00944043 0.0222359 -3.87018 0.46171 2.49392 51 2 H 21.4882 9.04597 12.5053 0.00205768 0.00515022 0.0187735 2.00082 3.60917 6.01862 52 1 O 2.58168 3.86392 22.2116 -0.00488653 0.00480256 -0.00602688 7.13454 2.46748 3.06481 53 2 H 2.46633 2.91864 22.5167 -0.00169995 0.00643216 0.000371619 -1.6654 0.723037 0.664696 54 2 H 2.81569 3.87423 21.2395 -0.0104645 -0.000724839 -0.00747076 -0.0827566 -0.966588 0.23045 55 1 O 5.00533 9.29956 4.37809 0.00132991 -0.00110811 -2.21182e-05 4.86356 2.46103 -11.7746 56 2 H 5.61858 9.82771 3.79081 0.0143566 -0.0141061 0.00182486 1.54978 0.226137 2.0571 57 2 H 4.49061 8.64739 3.82162 0.00221626 -0.00262666 0.00085981 1.86776 0.420453 -2.44571 58 1 O 11.3466 10.77 8.76901 -0.00196285 -0.00540337 0.00449266 0.963117 -4.98736 -11.0069 59 2 H 11.5843 9.93693 9.26842 0.00226121 -0.0116718 -0.00786128 -4.26021 0.930186 2.38357 60 2 H 10.7243 10.5434 8.01983 0.0112038 0.00037774 -0.00825419 -0.393246 1.34125 0.395835 61 1 O 6.41108 13.8421 20.3446 -0.00218326 -5.38068e-05 -0.00303569 -1.39875 7.07872 2.7339 62 2 H 6.39636 14.1975 21.2792 -0.00669357 -0.00264832 -0.0020749 1.31596 -3.26131 1.51 63 2 H 7.16043 13.1869 20.249 0.00447348 0.00762116 -0.00398337 -2.87977 -1.97683 -2.26318 64 1 O 20.2782 24.0619 3.30953 -0.00437245 -0.00454166 0.00243128 -12.1523 -0.44963 4.91123 65 2 H 20.3632 24.1571 4.30131 -0.0133243 -0.00492381 0.0032779 -1.30154 -1.24409 0.256277 66 2 H 19.4738 23.5078 3.09563 -0.00746566 0.00288936 -0.00533979 -2.8398 4.11399 -1.11116 67 1 O 20.8976 8.37597 24.7159 -0.00512427 -0.000725993 0.00299741 0.965309 12.6709 8.90395 68 2 H 21.2594 8.71238 0.667482 0.00428709 -0.000782252 -0.000841907 -1.85261 -0.572781 1.57908 69 2 H 19.9045 8.49172 24.701 -0.00624967 -0.00830332 0.0170512 -0.025412 -5.36636 1.36393 70 1 O 4.44314 5.13475 2.67761 0.000699935 0.00221329 -0.00496005 -2.8305 -2.8714 7.38083 71 2 H 3.5898 5.60485 2.45237 -0.00835779 -0.00704754 0.00977431 2.68024 2.43311 -0.701836 72 2 H 4.5333 4.31707 2.10912 -0.00551231 -0.00273317 0.00107916 1.50121 2.21383 -2.25548 73 1 O 24.002 8.76388 2.36116 -0.00354234 0.00297816 0.00125644 -2.18456 -0.493334 -0.930148 74 2 H 24.0314 7.90926 2.8795 -0.01036 0.00330552 0.00227726 3.6276 -0.808137 -1.81427 75 2 H 24.2031 9.53055 2.97082 -0.00734506 0.00304695 0.00249361 -1.2116 -0.487813 0.775818 76 1 O 10.1006 14.4952 13.7563 0.00325815 -0.00423898 0.00165272 -4.27635 -3.24687 -1.72736 77 2 H 9.39141 14.6445 13.0673 -0.0147615 -0.0150117 0.0177518 5.15248 3.50053 -2.40518 78 2 H 9.9664 15.1315 14.516 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0.00233939 -0.00893194 -0.0135429 -3.39982 -4.67339 -7.78072 1468 1 O 3.33273 0.404061 1.98856 0.00383249 0.000149774 0.00483606 2.62898 -1.26402 6.21388 1469 2 H 2.96325 0.54235 2.90741 -0.0127424 -0.0206483 0.0013488 -1.46541 1.78527 -2.45334 1470 2 H 4.32007 0.25615 2.04512 0.00348724 0.00298883 0.0189228 -0.503885 -0.091659 2.90418 1471 1 O 21.7174 23.1805 12.7886 -0.0060504 -0.00162353 0.00328684 -5.25485 5.14448 1.06545 1472 2 H 22.3355 23.5526 12.0962 -0.00932035 -0.00861652 -0.00344916 0.319217 -1.63122 -0.0103486 1473 2 H 22.1821 23.1599 13.6738 -0.00227221 0.00859352 0.00159293 0.200622 -1.58372 -0.608677 1474 1 O 11.1213 17.2626 4.60622 -0.00440847 0.00138164 -0.00139867 0.260529 2.12136 -2.19171 1475 2 H 11.4353 16.3903 4.9809 0.00328691 0.00307271 -0.00378191 -2.56114 0.572666 2.55487 1476 2 H 10.1577 17.1876 4.34985 -0.00246135 -0.00788822 -0.00618309 0.525054 1.83124 -1.4132 1477 1 O 9.4331 16.0548 21.4666 0.00280371 0.00774767 0.00254299 -10.6635 -6.33396 5.6879 1478 2 H 10.2864 16.1356 20.9516 0.00611828 0.0048784 0.00750425 0.353685 1.21584 2.55399 1479 2 H 8.65771 16.1963 20.8513 0.0065146 -0.00279662 -0.00462679 0.856681 0.351748 -0.673484 1480 1 O 11.7616 9.3436 22.1831 -0.00285638 0.00686252 -0.00469994 -2.47824 5.2892 0.535545 1481 2 H 11.0692 9.75516 21.5905 -0.0249972 0.0105835 0.0237182 -0.0678496 -1.30986 4.15697 1482 2 H 12.121 10.0372 22.8073 -0.0181886 -0.00976552 0.0226198 2.05788 -7.76141 2.85596 1483 1 O 9.85342 9.04103 24.497 0.00924324 -0.00668859 -0.00099722 2.48227 5.65669 -0.34163 1484 2 H 10.4031 8.82499 0.38612 0.011334 -0.00571862 -0.00210715 -0.375352 -2.7186 -0.526565 1485 2 H 10.457 9.20539 23.7169 0.00767815 0.00246196 -0.000343634 0.184158 -2.9077 -0.394865 1486 1 O 20.7801 21.9792 21.4913 -0.00239515 -0.000568501 0.00135884 2.30875 2.96534 0.956783 1487 2 H 20.086 21.3608 21.8597 0.0107161 -0.0134832 0.00447166 3.48626 1.014 5.40356 1488 2 H 20.5058 22.2824 20.5788 -0.00194466 -0.022178 -0.00600077 -3.49996 -1.5117 1.99073 1489 1 O 4.27018 21.6252 18.9647 -0.00387397 -0.00457235 0.00296566 0.176717 12.3899 -3.9923 1490 2 H 5.24376 21.684 18.7442 -0.00746944 -0.0182668 -0.0167327 -1.54492 -0.360686 -0.910154 1491 2 H 4.1284 20.9239 19.6632 0.000252347 -0.00334063 0.00510203 -0.245373 0.646713 -0.544448 1492 1 O 1.61777 24.6063 0.0471745 0.0048545 0.00596727 0.00675371 -0.5223 -2.53082 -5.58209 1493 2 H 2.16925 24.757 0.867578 0.00278956 -0.0109064 0.0113196 2.37848 4.25231 -3.72071 1494 2 H 0.767932 0.210845 0.116173 0.0133353 0.0199126 0.00661925 -3.10772 -7.07932 4.47624 1495 1 O 12.422 16.3451 15.6582 -0.000749404 -0.000421542 0.00359113 -2.43521 5.91198 -3.41894 1496 2 H 12.1698 16.6958 14.7564 -0.0113601 -0.000377854 0.00653067 -1.4014 1.77118 1.02263 1497 2 H 12.9501 17.0377 16.1495 0.0125845 -0.0037367 -0.00597926 -0.735388 -0.209692 -0.182189 1498 1 O 3.64893 17.0851 18.2623 0.00256998 -0.000600844 0.00278092 0.132235 -10.1412 0.515895 1499 2 H 3.11529 17.828 18.6665 0.0212033 0.00294495 0.0209193 2.68504 -2.80921 3.39729 1500 2 H 4.31122 17.464 17.6159 0.0221529 -0.00020636 0.0229802 -2.66302 -4.5357 -2.0046 1501 1 O 10.9206 4.4013 16.047 -0.000258533 0.00189821 -0.00174215 0.564247 -4.53162 -0.426429 1502 2 H 10.1418 4.054 16.5693 -9.66553e-05 -0.00684556 -0.00723735 -0.0556256 -0.992189 -1.16097 1503 2 H 10.5909 4.98825 15.3076 -0.000874892 0.00940662 0.00444268 0.321792 2.00386 1.99899 1504 1 O 9.62501 18.652 19.2442 -0.000180711 -0.000857296 -0.00198634 3.8172 1.65124 -5.29157 1505 2 H 10.4916 18.1857 19.4217 0.00202637 0.00442919 0.00137242 -2.16661 -2.41636 4.07354 1506 2 H 9.04079 18.0669 18.6818 0.00720247 -0.00274816 -0.00778334 -2.37742 -2.00707 5.01659 1507 1 O 18.204 8.71365 24.8724 0.000957612 -0.00485052 0.00483949 3.71916 0.901362 -3.19787 1508 2 H 17.3013 8.42775 0.275863 -0.00874854 0.00675017 -0.0118978 3.74183 -4.76296 1.47813 1509 2 H 18.1202 9.12334 23.9641 0.0230276 -0.00329224 0.00343081 -5.18218 5.96131 4.29558 1510 1 O 19.8902 14.4532 24.219 -0.000774955 -0.00232118 0.000835219 -1.3242 -8.16607 -0.949468 1511 2 H 20.2539 13.6224 24.6402 -0.00853319 -0.0161072 -0.0194899 2.88603 4.13256 2.69529 1512 2 H 20.624 14.9306 23.7357 0.00419043 0.0038236 0.0143217 -2.43745 -2.19336 -4.03058 1513 1 O 23.5136 23.3702 15.4505 -0.0029572 0.00841877 -0.000108416 -7.10219 4.44332 -1.92689 1514 2 H 23.7521 24.2358 15.0103 -0.00844913 0.0203693 0.020356 2.3187 0.194711 4.49793 1515 2 H 23.3094 23.5323 16.4159 -0.0035154 -0.0157863 0.00386457 -0.541001 -3.48466 -1.03223 1516 1 O 12.3089 21.2527 20.7248 -0.00060604 -0.00334009 -0.0015214 1.39176 9.77576 2.27224 1517 2 H 13.1369 20.703 20.6153 -0.0171525 -0.0272282 -0.00687056 -4.14988 -1.88005 0.0296331 1518 2 H 12.2738 21.949 20.0079 0.0268397 0.0129113 0.0128759 4.68122 -3.31284 0.249718 1519 1 O 24.046 0.038536 3.81751 -0.00432181 -0.00235294 -0.00408862 -1.8562 10.7562 10.9228 1520 2 H 23.3745 0.625365 3.36517 0.00117624 0.0135102 0.0081818 1.3037 -3.19947 -4.09721 1521 2 H 23.7339 24.0069 3.78602 -0.0129061 0.00112028 -0.0247068 6.3579 0.056681 -4.85988 1522 1 O 11.4298 16.7748 0.331985 -0.00129469 0.000986777 0.00218285 -0.418041 9.85661 5.57644 1523 2 H 10.8263 16.9982 1.09736 -0.0136909 0.0173055 -0.0122939 -0.393407 -1.87749 -1.21624 1524 2 H 11.9586 17.5844 0.0771825 -0.00307369 -0.00221664 -0.0118555 -1.5394 0.962184 0.360427 1525 1 O 1.69875 22.5575 18.1373 0.00464555 0.00227088 -0.000309411 3.31216 8.70525 0.459021 1526 2 H 1.5248 23.5029 18.413 0.00300328 0.00607228 -0.0141319 0.723897 -2.22861 7.96215 1527 2 H 2.6228 22.2942 18.4143 0.0137078 0.0156929 -0.0175653 -2.56406 -4.7392 -0.699589 1528 1 O 19.5709 16.3456 1.1339 -0.00336403 0.00102092 -0.00474571 -17.9404 2.88179 5.78105 1529 2 H 19.5803 15.9309 2.04378 -0.005181 -0.0157767 -0.0123376 14.0406 -1.42288 -1.48036 1530 2 H 19.486 15.6288 0.441832 0.0156336 0.0125065 -0.0189753 8.10321 1.56392 0.2609 1531 1 O 19.3766 1.06251 22.027 0.00572314 -0.00420614 -0.00313654 40.4529 -8.4836 5.6378 1532 2 H 19.9456 0.529228 22.6528 0.00825348 -0.00923253 -0.00966403 5.3087 -1.82223 -3.57155 1533 2 H 19.8446 1.15576 21.1483 -0.0113795 -0.0234804 -0.0143554 -1.53868 5.67823 1.03051 1534 1 O 17.9146 16.8145 21.1214 0.00426885 -0.000677183 -0.00656159 -0.961286 -0.609144 -11.5865 1535 2 H 17.9575 16.0561 21.7718 -0.00483007 -0.0140322 -0.0214479 -4.58879 4.01212 2.4673 1536 2 H 17.7205 16.4589 20.2072 -0.029822 0.0224731 -0.0083649 -1.55995 -0.319212 4.20454 ITEM: TIMESTEP 50005 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0413315 24.8757 -0.0413315 24.8757 -0.0413315 24.8757 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4556 23.307 20.8227 -0.00423039 -0.00176768 0.00126649 4.71724 -1.10458 -1.36814 2 2 H 18.1896 23.246 20.1463 -0.00845699 -0.00599349 -0.002993 2.85512 -4.7293 3.33456 3 2 H 17.8236 23.1137 21.7321 -0.00107584 -0.00875779 -0.00145096 -4.80563 0.251666 1.84796 4 1 O 2.40473 19.0794 19.4973 -0.00696283 -0.00440783 0.00125938 3.88861 13.3851 -7.78079 5 2 H 2.52062 19.4315 18.5686 0.00974582 -0.000497337 0.00476983 -5.44551 2.96555 0.423847 6 2 H 2.36184 19.8438 20.1406 0.00820484 -0.008016 0.00664113 -6.8122 -2.10699 1.48784 7 1 O 4.18458 3.08663 0.849856 0.00124984 0.00305705 -0.000747466 -0.440292 2.90643 9.86387 8 2 H 3.44509 2.58151 1.29476 0.00865988 -0.00779579 -0.000707193 0.816698 -6.07404 -6.07491 9 2 H 3.80113 3.69868 0.158272 -0.00779038 -0.00216557 -0.000406628 0.938144 -2.92744 -2.25762 10 1 O 6.67579 23.3189 24.8304 0.00258647 -0.00568434 0.00341445 -3.46826 4.06547 -2.15717 11 2 H 6.57575 22.3257 -0.0276461 0.00859946 -0.00638765 0.00239004 -0.117696 0.658144 4.91149 12 2 H 7.56386 23.5411 24.4281 0.0112933 0.000452411 0.0258808 -2.90692 -1.41635 -3.2416 13 1 O 7.65054 2.62667 4.48002 1.00292e-05 -0.00487106 -0.00340232 3.95462 4.27213 -9.93402 14 2 H 8.43839 2.15897 4.07942 0.0163263 0.00518729 0.0169097 0.693501 1.32638 3.75523 15 2 H 7.22323 2.03442 5.16309 0.000599773 -0.00328393 -0.00160895 1.04209 3.84457 2.91813 16 1 O 17.5484 14.8696 22.905 -0.00212024 0.00553367 -0.00170809 2.84987 -1.90266 10.1892 17 2 H 18.4118 14.7037 23.3815 -0.00486682 0.00871432 0.00446052 0.797336 -2.09771 -1.48829 18 2 H 17.3791 14.1293 22.2544 -0.00635788 -0.00724796 0.0138617 -1.62155 3.39144 -1.28445 19 1 O 14.3916 22.7947 23.1493 0.00371806 0.000138955 0.00191254 -4.89665 -3.01585 2.85184 20 2 H 14.7449 22.0275 23.6845 0.000531448 -0.00415941 -0.00208792 -0.348779 -2.28624 -3.03648 21 2 H 13.5713 22.5068 22.6552 0.00211989 0.00631908 0.00089511 1.7553 0.882763 -3.62734 22 1 O 16.9879 1.48699 22.1563 -0.00552895 0.00413066 0.0062131 -33.8867 -0.482141 4.5395 23 2 H 16.6222 1.29784 21.245 -0.0101535 0.0073445 0.00736538 -3.11941 2.43609 0.277248 24 2 H 17.9653 1.27674 22.1735 -0.000369627 0.0270301 -0.00624932 -3.07279 3.64848 -1.55051 25 1 O 1.41535 3.53899 0.141946 -0.0100202 -0.00102155 -0.00535242 2.02011 9.28066 16.6435 26 2 H 0.662812 3.18851 24.5015 -0.00175386 7.54407e-05 -0.0172154 7.86551 -4.60385 -5.1705 27 2 H 1.54855 4.51106 24.8659 -0.0125926 0.00136685 0.00464773 0.422349 -0.890121 -4.6584 28 1 O 6.37459 14.0894 3.92085 -0.00468564 -0.00272272 0.00565036 10.0513 2.68115 3.81635 29 2 H 6.85947 14.2805 3.06743 0.00881776 -0.0150907 0.0105194 -1.88666 -5.74702 -1.47536 30 2 H 5.77344 14.8574 4.14176 -0.00482538 0.00244209 -0.0126402 -2.85605 -1.64014 -7.0202 31 1 O 8.6758 1.56924 21.4332 -0.00325705 -0.0080699 0.00248264 5.13699 2.11934 4.62243 32 2 H 9.13709 1.57748 20.5461 -0.000173326 -0.00365495 0.00407556 -6.17711 -5.19498 -3.02263 33 2 H 7.68557 1.56991 21.2941 -0.00283183 0.026663 -0.000671859 1.98647 0.16156 9.7169 34 1 O 8.06779 8.53158 6.30033 -0.00142921 0.0047488 -0.00206757 8.68868 3.29178 4.81763 35 2 H 8.90863 9.05193 6.44918 0.00269022 -0.00715187 0.0167317 -2.39961 4.14671 -5.26821 36 2 H 7.31265 9.16234 6.12185 0.00997601 0.0158002 -0.0115442 -1.83206 -4.21526 -0.525186 37 1 O 7.24401 8.97493 23.7381 0.00099467 0.00943781 0.000132367 -5.96522 -0.988315 2.92784 38 2 H 6.81203 8.52359 24.5189 0.00963486 -0.0169829 -0.0103028 -1.11928 2.16647 -1.68335 39 2 H 8.1756 9.24412 23.9822 0.00489336 -0.00183479 -0.00225837 2.46692 -7.50612 -4.02444 40 1 O 17.3173 0.679449 15.5252 0.00053806 -0.00394161 -0.00542353 -4.97848 -1.68705 0.647585 41 2 H 17.4625 0.271062 14.624 0.0161597 -0.0034686 -0.00314938 2.78262 -0.399704 1.36089 42 2 H 18.2018 0.87315 15.9497 -0.00678639 -0.0125543 0.0138234 -3.01401 1.02437 2.27665 43 1 O 19.7655 1.74372 2.98929 -0.00109982 0.000160486 -0.00330344 -0.110991 2.64396 -2.15929 44 2 H 18.9801 1.95829 2.40873 0.00105565 -0.00705121 -0.00894851 -0.0637905 0.612753 0.504587 45 2 H 19.8708 0.751428 3.05421 -0.00136974 0.000930865 0.00947576 -0.56814 0.491378 -0.628793 46 1 O 23.8384 1.61495 6.20297 -0.000972608 -0.0112682 -0.00288479 2.45955 -2.61069 -1.89463 47 2 H 23.9818 1.05961 5.38384 0.0243592 0.00315645 -0.00828047 -0.941221 0.292505 1.98687 48 2 H 22.9275 2.02623 6.17152 -0.00295645 -0.0168814 -0.0201271 0.839768 -0.527614 1.37544 49 1 O 22.4537 8.80594 12.4186 -0.00171016 -0.00219082 -0.000754775 -11.0976 -3.26044 -10.4219 50 2 H 22.5258 7.83822 12.1772 -0.0148132 -0.00915682 0.0231919 -3.29154 0.910845 2.09775 51 2 H 21.4904 9.05198 12.5253 0.00298386 0.00665011 0.0212033 2.46017 3.61399 5.6763 52 1 O 2.5772 3.86903 22.2053 -0.00470803 0.00486413 -0.00594511 6.56663 2.19181 3.25057 53 2 H 2.4646 2.92552 22.5169 -0.00237179 0.00671808 0.000629165 -1.57046 0.650327 0.575928 54 2 H 2.80552 3.87357 21.2318 -0.0104226 -0.00109991 -0.00734837 0.29125 -0.84003 0.36407 55 1 O 5.00696 9.29858 4.37817 0.00146984 -0.00105326 -0.000338785 5.82382 1.7447 -12.4419 56 2 H 5.63348 9.81373 3.79334 0.0149276 -0.0139522 0.00266023 1.19199 0.52472 1.96658 57 2 H 4.49347 8.64497 3.82225 0.00291229 -0.00238162 -0.000173211 1.48431 0.761859 -2.53197 58 1 O 11.3447 10.7646 8.77347 -0.00191614 -0.00553185 0.004197 2.62899 -4.78232 -11.6499 59 2 H 11.5857 9.92553 9.26115 0.000334646 -0.0113381 -0.00680885 -5.02353 0.685174 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0.0126189 1.45545 6.94013 -1.80172 1449 2 H 7.05328 18.8515 24.0532 -0.0126246 -0.0110997 -0.0231917 -1.07271 5.67338 -3.28565 1450 1 O 9.6506 17.7815 11.6379 -0.00122034 -0.00330743 -0.00260866 -1.33932 -7.54677 7.42488 1451 2 H 8.89045 17.5817 12.2561 -0.00299427 0.0117869 0.000132852 -0.0157066 2.13399 0.435462 1452 2 H 9.38438 18.5101 11.0069 0.01076 0.00156624 -0.00208932 1.37821 -2.55753 -1.8832 1453 1 O 6.46067 8.3574 1.55148 0.00606834 0.00376039 0.00247313 -0.195863 7.66511 8.94046 1454 2 H 6.61468 7.76068 2.33897 -0.0105373 0.00269183 0.00495326 -0.942074 -2.44647 -2.36609 1455 2 H 7.09631 9.12847 1.58821 0.00318328 0.00542196 0.018629 3.70603 -3.43834 0.105663 1456 1 O 16.5732 13.958 20.34 0.0045893 0.00169953 0.00386505 0.219283 -0.807017 -13.4682 1457 2 H 17.0753 13.1507 20.0301 0.00426923 -0.0032412 0.0161396 -2.83931 -2.55294 2.47563 1458 2 H 15.5934 13.815 20.2003 0.0041838 -0.00171315 0.0100129 -0.94118 0.468059 6.3449 1459 1 O 20.7657 14.2455 16.9311 -0.00129352 0.00094834 -0.00223833 1.36862 -15.2335 -5.8311 1460 2 H 20.1795 14.0664 17.7211 -0.00118798 -0.0327338 -0.00970037 2.73049 5.19629 -0.66762 1461 2 H 21.7172 14.3143 17.2307 -0.00210385 -0.00429946 0.00171734 -0.684481 14.4598 -1.95492 1462 1 O 14.0353 8.70464 1.39325 -0.00324265 -0.00661169 0.0100693 -0.345043 -1.8097 -8.40433 1463 2 H 14.3731 9.12519 2.23525 -0.00537488 -0.0145893 0.0149664 -1.83246 6.25301 -3.27489 1464 2 H 14.8019 8.30922 0.887366 -0.000101755 0.0105914 0.00128628 0.906399 -1.65884 3.949 1465 1 O 23.3008 8.78281 20.0755 0.00334473 0.00151668 0.00235609 0.419437 16.5696 1.50145 1466 2 H 22.4198 8.87777 20.5389 0.00173917 -0.010449 0.00180333 -2.3393 -3.91427 -4.19639 1467 2 H 23.8166 8.03334 20.4905 0.00101653 -0.0106731 -0.0167888 -2.97532 -3.70958 -7.84935 1468 1 O 3.33688 0.404576 1.99381 0.00390168 0.00011562 0.00500698 2.6231 -1.34943 6.80667 1469 2 H 2.95051 0.522449 2.90856 -0.0132398 -0.0198066 0.000376297 -0.922775 2.28336 -2.23311 1470 2 H 4.32371 0.259507 2.06497 0.00325518 0.00289503 0.0200482 -0.616461 -0.362213 2.50553 1471 1 O 21.711 23.1786 12.7919 -0.00618258 -0.00147893 0.00330785 -4.79101 5.9307 0.507274 1472 2 H 22.3259 23.5433 12.0928 -0.00913913 -0.00929364 -0.00341643 0.559939 -1.62556 0.170278 1473 2 H 22.1796 23.1679 13.6752 -0.00221963 0.00790053 0.00136363 0.0541876 -1.76071 -0.497134 1474 1 O 11.1169 17.2638 4.60504 -0.00438866 0.00143044 -0.00144745 1.30029 1.59579 -1.52462 1475 2 H 11.4381 16.3933 4.97788 0.00214763 0.00324399 -0.00273586 -2.93005 0.250566 2.48748 1476 2 H 10.1554 17.18 4.34363 -0.0022531 -0.00702966 -0.00673407 0.479898 2.31043 -1.23739 1477 1 O 9.43586 16.0623 21.469 0.00251741 0.00757858 0.00269314 -11.26 -6.67628 5.76783 1478 2 H 10.2927 16.1407 20.9594 0.00621929 0.00540857 0.00851849 0.129012 1.33537 2.32777 1479 2 H 8.66452 16.1935 20.8462 0.00683613 -0.00258426 -0.00485343 0.688234 0.673198 -0.415452 1480 1 O 11.7587 9.35063 22.1781 -0.00293431 0.00699343 -0.00466507 -3.45198 4.65157 2.17999 1481 2 H 11.0442 9.76555 21.6148 -0.0247111 0.0100552 0.025162 1.46234 -1.24234 2.7837 1482 2 H 12.1033 10.0259 22.8302 -0.0171202 -0.0129907 0.0235348 3.10148 -7.77141 1.53787 1483 1 O 9.86278 9.03452 24.4956 0.00929881 -0.00654236 -0.00100469 1.67239 5.59436 -0.219744 1484 2 H 10.4144 8.81882 0.384286 0.0111619 -0.00684093 -0.00231614 -0.460987 -2.68501 -0.478984 1485 2 H 10.4647 9.20735 23.7161 0.00778098 0.00120877 -0.000511265 0.306289 -3.13181 -0.412563 1486 1 O 20.7775 21.9784 21.4924 -0.00232402 -0.000504753 0.00138797 3.15591 1.91556 1.25762 1487 2 H 20.0972 21.3472 21.865 0.0120604 -0.0129278 0.00667589 2.98374 1.67035 5.2136 1488 2 H 20.5029 22.2596 20.573 -0.00344181 -0.0226131 -0.00507956 -3.71208 -0.570615 2.45161 1489 1 O 4.26656 21.6205 18.9674 -0.00386939 -0.00425601 0.00284553 0.213124 11.8493 -5.22469 1490 2 H 5.2362 21.6654 18.7271 -0.0081042 -0.0182889 -0.0170026 -1.50852 0.266264 -0.379347 1491 2 H 4.12886 20.9204 19.668 0.000187957 -0.00296969 0.00497876 -0.0650225 1.14266 -0.0528241 1492 1 O 1.62297 24.6118 0.0542491 0.00483996 0.00589493 0.00660679 -0.639629 -3.06321 -5.72297 1493 2 H 2.17286 24.7466 0.878494 0.00387324 -0.00903058 0.00975835 2.84096 4.79256 -3.80895 1494 2 H 0.780994 0.229677 0.124113 0.011938 0.0169341 0.00842016 -3.63308 -7.28422 4.19631 1495 1 O 12.4212 16.3446 15.6617 -0.000817351 -0.000268307 0.00350185 -2.75326 5.81078 -3.44534 1496 2 H 12.1582 16.6957 14.763 -0.0118441 0.00033186 0.00692695 -0.923197 1.64849 0.88244 1497 2 H 12.9625 17.0337 16.1433 0.012242 -0.00381123 -0.00602809 -0.922623 -0.147 -0.0491802 1498 1 O 3.65178 17.0843 18.2649 0.00258818 -0.000863122 0.00282505 1.23347 -9.91001 2.82998 1499 2 H 3.13735 17.8301 18.6879 0.0221228 0.00171972 0.02208 1.73117 -3.09589 2.18129 1500 2 H 4.33308 17.4627 17.6383 0.0208325 -0.00205282 0.0218427 -3.71331 -4.36047 -3.49126 1501 1 O 10.9204 4.4034 16.0451 -0.000244638 0.00178234 -0.00174698 0.501076 -4.34895 0.0749244 1502 2 H 10.1418 4.04721 16.5617 -0.000133224 -0.00724305 -0.00773917 -0.1205 -0.918467 -1.25212 1503 2 H 10.5902 4.99831 15.3124 -0.000727914 0.0102135 0.00527619 0.386918 1.87743 2.01403 1504 1 O 9.62497 18.651 19.2419 -7.99514e-05 -0.000812634 -0.00212061 3.89014 1.77303 -4.95607 1505 2 H 10.4932 18.1895 19.4237 0.00113757 0.00343075 0.00302208 -2.117 -2.39704 3.87364 1506 2 H 9.04761 18.0635 18.6749 0.00621623 -0.00358555 -0.00573239 -2.37896 -2.0257 4.86999 1507 1 O 18.2048 8.70893 24.8768 0.00105955 -0.00481544 0.0047538 4.06673 1.83148 -3.40479 1508 2 H 17.2931 8.43364 0.264658 -0.00719946 0.00463994 -0.0112103 3.72736 -5.40857 1.84225 1509 2 H 18.1419 9.12139 23.968 0.0207959 -0.000871959 0.00511755 -5.58529 5.70182 3.82896 1510 1 O 19.8892 14.4507 24.2195 -0.000804569 -0.00252033 0.000810226 -0.932493 -7.03979 -0.970441 1511 2 H 20.2457 13.6071 24.6209 -0.00735341 -0.0144332 -0.0182545 2.80373 3.94285 3.26963 1512 2 H 20.6274 14.9339 23.7489 0.00317082 0.00286571 0.0124663 -2.47779 -2.42427 -4.91825 1513 1 O 23.5102 23.3783 15.4503 -0.00314502 0.00853425 -0.000154387 -7.23033 4.30067 -1.58759 1514 2 H 23.7437 24.2559 15.0315 -0.00743128 0.0203386 0.0221443 2.59083 -0.355518 4.10492 1515 2 H 23.3054 23.5155 16.4194 -0.00367394 -0.0171258 0.00338473 -0.220598 -2.9589 -1.28212 1516 1 O 12.3083 21.2492 20.7231 -0.000572101 -0.00309069 -0.00145578 1.20995 9.33055 2.76172 1517 2 H 13.1189 20.6751 20.6082 -0.01881 -0.0277935 -0.00681151 -3.82514 -0.825989 0.259301 1518 2 H 12.3016 21.9609 20.0206 0.0286252 0.0114115 0.0129199 3.90381 -3.92134 -0.0456847 1519 1 O 24.0413 0.0367173 3.81383 -0.00436291 -0.00205852 -0.00380862 -1.2418 11.7829 10.532 1520 2 H 23.3756 0.638586 3.37279 0.0016128 0.0121355 0.0064109 0.798889 -3.43292 -4.44033 1521 2 H 23.7219 24.0077 3.76057 -0.0101915 0.00116445 -0.0265294 6.72958 0.155398 -3.90582 1522 1 O 11.4286 16.7758 0.334626 -0.00131943 0.00124752 0.002321 -1.4608 10.0732 4.96605 1523 2 H 10.8126 17.015 1.08517 -0.0137387 0.0164843 -0.0126704 0.171734 -2.09017 -0.589611 1524 2 H 11.9552 17.5823 0.0657937 -0.00360079 -0.00186657 -0.0116253 -0.998168 0.725895 0.756484 1525 1 O 1.70378 22.5596 18.1368 0.00472195 0.0024954 -0.000306676 2.48271 8.44074 -0.24665 1526 2 H 1.5283 23.5081 18.4003 0.0033997 0.00520908 -0.0107449 1.18409 -1.93423 8.36609 1527 2 H 2.63629 22.3086 18.3964 0.0126099 0.0136591 -0.0176411 -2.73484 -5.07013 0.345771 1528 1 O 19.567 16.3465 1.12959 -0.00382463 0.0010671 -0.00460306 -17.2493 0.639266 5.17707 1529 2 H 19.5778 15.9148 2.03147 0.000628124 -0.0160935 -0.012851 13.9513 -0.0933143 -0.98527 1530 2 H 19.5031 15.6416 0.423291 0.018832 0.0131845 -0.0187397 7.29666 1.69437 0.886305 1531 1 O 19.3826 1.05856 22.0236 0.00673023 -0.00441436 -0.00298916 36.5041 -7.39649 5.66508 1532 2 H 19.9547 0.519995 22.6421 0.0103422 -0.00998115 -0.0111363 4.74939 -1.77866 -3.5155 1533 2 H 19.8327 1.13381 21.1339 -0.0119511 -0.0210603 -0.0138999 -1.20796 5.99675 1.17337 1534 1 O 17.9187 16.8136 21.1145 0.00422417 -0.000697595 -0.00687473 -2.49965 -0.944843 -12.2926 1535 2 H 17.9516 16.0428 21.7506 -0.00660282 -0.0123063 -0.0203067 -3.94922 4.31222 3.04491 1536 2 H 17.6902 16.4812 20.1995 -0.0303499 0.0222763 -0.00662179 -0.964015 -0.643265 4.19925 ITEM: TIMESTEP 50006 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.041026 24.8754 -0.041026 24.8754 -0.041026 24.8754 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4513 23.3049 20.8237 -0.00410883 -0.00180087 0.00123021 4.62061 -1.41602 -1.41873 2 2 H 18.1816 23.2387 20.1438 -0.00727154 -0.00792235 -0.00160908 2.86164 -4.56033 3.33503 3 2 H 17.8214 23.1047 21.7309 -0.00306914 -0.00860055 -0.00066055 -4.79756 0.511291 1.96116 4 1 O 2.39806 19.075 19.4983 -0.00683791 -0.00406746 0.00106176 5.73223 12.6872 -7.34459 5 2 H 2.52948 19.4314 18.5733 0.00732647 0.000768025 0.00488896 -6.21701 3.13133 0.147219 6 2 H 2.36888 19.8352 20.1474 0.00529762 -0.00875755 0.00716675 -7.19996 -1.46093 1.04052 7 1 O 4.18603 3.08995 0.849521 0.00122571 0.00312693 -0.00048545 -1.41746 2.40749 10.1808 8 2 H 3.45414 2.57269 1.29306 0.00904502 -0.0103184 -0.00325145 1.03363 -6.0754 -6.18302 9 2 H 3.79375 3.69613 0.157698 -0.00736481 -0.00336032 -0.00133579 1.11706 -2.82762 -2.21888 10 1 O 6.67847 23.313 24.8335 0.0024963 -0.00557525 0.00335396 -3.45239 4.3328 -2.50218 11 2 H 6.58447 22.3192 -0.0239314 0.00851623 -0.00610863 0.00442177 -0.288575 0.690101 4.876 12 2 H 7.57467 23.541 24.453 0.0101136 -0.000109096 0.0244403 -2.78378 -1.2893 -3.71438 13 1 O 7.65072 2.6221 4.47668 0.000121314 -0.00476582 -0.00366325 4.55567 3.82298 -9.98734 14 2 H 8.45496 2.16468 4.09732 0.0165208 0.0057396 0.0184174 0.233455 1.3315 3.49841 15 2 H 7.22418 2.03219 5.16226 0.000965231 -0.00162654 -0.000403181 0.718336 4.14283 2.89232 16 1 O 17.5462 14.875 22.9032 -0.00204674 0.00547865 -0.00143615 2.79128 -2.35887 10.6238 17 2 H 18.4069 14.7119 23.3853 -0.00448355 0.00785533 0.00378481 1.05226 -2.04629 -1.77001 18 2 H 17.3723 14.1227 22.2678 -0.00698398 -0.00582509 0.0132314 -1.39112 3.46847 -1.76068 19 1 O 14.3952 22.7946 23.151 0.00358624 4.49283e-05 0.00198071 -5.2208 -4.17608 2.34315 20 2 H 14.7453 22.0226 23.6815 0.000369187 -0.00509316 -0.00333007 -0.433331 -2.21007 -2.94696 21 2 H 13.5738 22.513 22.6551 0.00284406 0.0066679 -0.000600709 1.73253 0.794012 -3.58013 22 1 O 16.9818 1.49138 22.1624 -0.00635831 0.00412912 0.00631607 -29.4841 0.324533 3.2746 23 2 H 16.6113 1.30596 21.2522 -0.0113993 0.00828971 0.00749265 -2.87685 2.11349 0.331449 24 2 H 17.9642 1.3048 22.1667 -0.00172184 0.0281368 -0.00671739 -3.44203 1.66742 -0.700834 25 1 O 1.40563 3.53831 0.137112 -0.00995979 -0.000779729 -0.00491879 2.6949 9.22268 16.5702 26 2 H 0.662978 3.18786 24.4829 0.00151747 -0.00181157 -0.0192091 7.89696 -4.48789 -4.42507 27 2 H 1.53631 4.51244 24.8693 -0.0124139 0.00102698 0.00268634 0.446512 -0.748236 -4.79452 28 1 O 6.37019 14.0867 3.92676 -0.00442955 -0.00264504 0.00574015 9.57846 3.28591 2.99552 29 2 H 6.86803 14.2641 3.07787 0.00802861 -0.0174048 0.00993891 -1.92091 -5.39324 -1.32805 30 2 H 5.76819 14.8594 4.12786 -0.00591323 0.00171961 -0.0154771 -2.38233 -1.84229 -6.6405 31 1 O 8.6727 1.56146 21.4356 -0.00310753 -0.00799698 0.00260663 6.32941 3.53561 4.83536 32 2 H 9.13571 1.57302 20.5493 -0.00280706 -0.00587085 0.00275613 -6.51224 -5.47907 -3.33696 33 2 H 7.68326 1.59687 21.2952 -0.00201042 0.0265004 0.00332806 1.97288 -0.961249 9.55534 34 1 O 8.06658 8.53646 6.29847 -0.00120952 0.00482544 -0.001932 8.1253 2.52341 5.57028 35 2 H 8.9109 9.04572 6.46497 0.00179148 -0.00540863 0.0145024 -1.93222 4.25669 -5.48293 36 2 H 7.32237 9.17734 6.11035 0.00918272 0.0140703 -0.0117614 -1.99614 -4.12935 -0.514236 37 1 O 7.24505 8.98444 23.738 0.00086511 0.00938987 0.000213459 -3.95243 -2.76946 3.27225 38 2 H 6.82157 8.50715 24.5079 0.00903024 -0.0158898 -0.0109088 -1.79971 3.1107 -1.23044 39 2 H 8.18111 9.24081 23.9789 0.00582691 -0.00479813 -0.00395685 2.02795 -6.77029 -4.15754 40 1 O 17.3177 0.675773 15.5197 0.000412893 -0.00397683 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0.00755159 0.00385231 0.000433033 -2.88274 -2.03602 3.95579 1431 2 H 4.92559 21.414 14.0452 -0.00165615 -0.000911928 0.00853064 -5.1679 0.522441 1.23865 1432 1 O 12.5972 15.2019 11.4036 -0.00162925 0.00306921 0.00376064 -9.47362 0.252439 -1.85336 1433 2 H 11.6566 15.1788 11.7423 -0.00371523 0.0219892 -0.000629453 1.42572 -1.71664 2.61165 1434 2 H 13.1922 14.7093 12.0386 -0.0177759 -0.0263609 -0.00381454 0.731975 7.48822 -0.0955242 1435 1 O 6.04017 15.3569 23.9527 0.00338745 -0.0032991 0.00737745 -3.3817 0.674899 4.96595 1436 2 H 6.67181 16.0748 24.2455 0.000870536 0.00479579 -0.00700746 2.90088 -0.710649 -6.9349 1437 2 H 5.13283 15.7509 23.806 0.00331944 -0.0083891 -0.00604798 1.095 1.27296 -0.96512 1438 1 O 3.42687 12.4254 18.1496 0.00290612 -0.00529716 0.00150715 5.67221 1.49182 -7.55953 1439 2 H 2.83078 12.8607 17.4749 -0.00781696 -0.0269571 -0.00300192 0.674427 -4.76162 -1.70255 1440 2 H 3.68586 13.0943 18.8463 -0.0177654 0.00693191 -0.00255444 -7.02373 0.279174 0.00669189 1441 1 O 24.576 21.4839 23.4958 0.000626563 0.00694466 -0.00404949 -12.2571 7.49636 -4.88393 1442 2 H 0.570458 21.8895 23.5714 -0.00292386 0.0126036 0.00882808 1.33101 -5.68558 0.38234 1443 2 H 23.9144 22.0581 23.978 -0.00345746 -0.0175189 0.0194991 3.92225 -1.3706 2.43644 1444 1 O 2.87214 15.4759 1.71913 -0.00405045 0.00752885 -0.00893685 17.4008 18.0387 -17.5935 1445 2 H 2.73223 16.4395 1.49183 -0.0079999 0.0179083 0.0374793 0.846577 -3.78399 2.42014 1446 2 H 3.76145 15.3637 2.1624 -0.00968368 -0.00813366 -0.00157759 -2.32752 -1.28669 3.29902 1447 1 O 6.11275 19.0891 24.308 -0.00366641 -0.000784952 -0.000195301 0.6189 -12.6783 -0.159314 1448 2 H 5.46618 18.8137 23.5965 -0.0234632 0.0144974 0.0118588 1.88035 6.51067 -1.86865 1449 2 H 7.04056 18.8414 24.0291 -0.0130505 -0.00879119 -0.0243902 -0.971574 5.45594 -2.47467 1450 1 O 9.64943 17.7779 11.6354 -0.00124829 -0.00350355 -0.00240405 -0.786265 -7.41937 8.24759 1451 2 H 8.88754 17.5938 12.2563 -0.00298015 0.0126218 0.000286387 0.0855925 1.88122 0.304197 1452 2 H 9.3955 18.511 11.0045 0.0112964 0.000484499 -0.00286096 1.1999 -2.65531 -1.83329 1453 1 O 6.46688 8.36136 1.55434 0.00605488 0.00395427 0.00270829 -0.891841 7.12521 9.01957 1454 2 H 6.60409 7.76298 2.34368 -0.0107924 0.00170001 0.00396192 -0.280373 -2.33382 -2.4133 1455 2 H 7.10039 9.13326 1.60712 0.00477354 0.003962 0.018583 3.95396 -3.59914 -0.338748 1456 1 O 16.5776 13.9596 20.3435 0.0045882 0.00167005 0.00351317 -0.348341 -1.46456 -13.4795 1457 2 H 17.0789 13.1469 20.0466 0.00312239 -0.00424437 0.0171777 -2.68884 -2.27841 2.51619 1458 2 H 15.5973 13.8133 20.2114 0.00381357 -0.00146684 0.0126268 -0.845158 0.719729 6.24313 1459 1 O 20.7642 14.2462 16.9286 -0.00125786 0.000532291 -0.00241822 1.37142 -16.5927 -7.90478 1460 2 H 20.1787 14.0347 17.7112 -2.90899e-05 -0.0301584 -0.00969267 2.85382 7.23238 0.710637 1461 2 H 21.7147 14.313 17.2319 -0.00242702 0.00171152 0.0010677 -0.871297 14.504 -1.17612 1462 1 O 14.032 8.6981 1.40348 -0.00324934 -0.00665919 0.00984685 -0.135082 -1.75888 -8.70315 1463 2 H 14.3673 9.11198 2.24979 -0.00615201 -0.0119022 0.0136041 -1.90851 6.70245 -3.29781 1464 2 H 14.8019 8.31957 0.889754 0.000278342 0.00984253 0.00289698 0.92499 -1.95558 3.81066 1465 1 O 23.3039 8.78463 20.0777 0.00335775 0.00193136 0.00240508 0.544233 15.1273 2.22236 1466 2 H 22.4208 8.8666 20.5397 0.000808363 -0.0119951 2.84225e-05 -2.14645 -3.52878 -4.3563 1467 2 H 23.8167 8.022 20.4718 -0.000109628 -0.0119732 -0.020039 -2.45116 -2.54785 -7.79991 1468 1 O 3.34104 0.404969 1.99916 0.00397052 7.98742e-05 0.00519178 2.60281 -1.38529 7.27748 1469 2 H 2.93731 0.503407 2.9087 -0.0135119 -0.018765 -0.00049113 -0.379955 2.74759 -1.94643 1470 2 H 4.32704 0.262625 2.0858 0.00298154 0.00268685 0.0209971 -0.703943 -0.642595 2.05422 1471 1 O 21.7045 23.1769 12.7952 -0.00630198 -0.00131487 0.00331492 -4.27977 6.63023 0.00174815 1472 2 H 22.3167 23.5334 12.0894 -0.00886401 -0.00996348 -0.00331116 0.771212 -1.5961 0.339003 1473 2 H 22.1772 23.1751 13.6765 -0.00222689 0.0071421 0.00118259 -0.0878096 -1.89824 -0.375993 1474 1 O 11.1126 17.2652 4.60376 -0.00434236 0.0014653 -0.00147761 2.28269 1.05672 -0.767345 1475 2 H 11.4397 16.3965 4.97585 0.000860589 0.00328293 -0.0017221 -3.27231 -0.0649353 2.39851 1476 2 H 10.1533 17.1733 4.33684 -0.00206568 -0.00597944 -0.0072136 0.424464 2.75388 -1.06891 1477 1 O 9.43831 16.0698 21.4715 0.00221658 0.00740199 0.00284513 -11.7702 -6.90207 5.82982 1478 2 H 10.299 16.1462 20.9682 0.00622456 0.00597862 0.0094307 -0.10741 1.40788 2.06207 1479 2 H 8.6716 16.191 20.8411 0.00708171 -0.00224715 -0.00497275 0.490799 0.952605 -0.156453 1480 1 O 11.7557 9.35776 22.1732 -0.00303309 0.00709759 -0.00458467 -4.07376 3.24558 4.01363 1481 2 H 11.0199 9.77542 21.6403 -0.023802 0.00962464 0.0260079 2.93283 -0.83841 1.27652 1482 2 H 12.0868 10.0114 22.8538 -0.0156463 -0.0161421 0.0238787 4.01021 -7.40425 0.104382 1483 1 O 9.87216 9.02813 24.4943 0.0093332 -0.00639988 -0.0010099 0.866965 5.36533 -0.168906 1484 2 H 10.4255 8.81151 0.382166 0.01095 -0.00793455 -0.0025017 -0.566737 -2.5799 -0.413603 1485 2 H 10.4726 9.20798 23.7152 0.00793088 -0.000122526 -0.000683962 0.411188 -3.28317 -0.41919 1486 1 O 20.775 21.9776 21.4936 -0.00222929 -0.000468833 0.0014267 4.1112 0.836257 1.6903 1487 2 H 20.1097 21.3344 21.8725 0.0131761 -0.012103 0.00877683 2.3842 2.3118 4.90473 1488 2 H 20.4984 22.2367 20.5682 -0.00502415 -0.0226589 -0.00398203 -3.90959 0.364061 2.83942 1489 1 O 4.2629 21.6162 18.97 -0.00386497 -0.00395353 0.00269452 0.163074 11.3237 -6.3514 1490 2 H 5.22796 21.6469 18.7099 -0.00870871 -0.0180687 -0.0170573 -1.39912 0.805621 0.126161 1491 2 H 4.12924 20.9175 19.6728 0.000202533 -0.00240226 0.00504915 0.135135 1.59311 0.388947 1492 1 O 1.62806 24.6174 0.0610845 0.00482194 0.00580895 0.00645671 -0.785715 -3.56884 -5.81873 1493 2 H 2.17757 24.7383 0.887745 0.00513191 -0.0069429 0.00816887 3.22097 5.27153 -3.85521 1494 2 H 0.792464 0.2454 0.133706 0.0103511 0.0138845 0.0101021 -4.0201 -7.41905 3.90224 1495 1 O 12.4203 16.3443 15.665 -0.000893656 -0.000117812 0.00341116 -3.07409 5.70078 -3.52386 1496 2 H 12.1462 16.6962 14.7701 -0.0121282 0.000991516 0.00725958 -0.438079 1.52957 0.715916 1497 2 H 12.9746 17.0298 16.1372 0.0118222 -0.00386156 -0.00601411 -1.10765 -0.0931626 0.120216 1498 1 O 3.6546 17.0831 18.2676 0.00263352 -0.00112521 0.00292997 2.20883 -10.1248 5.1663 1499 2 H 3.16006 17.8311 18.7103 0.0226486 0.000431298 0.022715 0.788834 -3.11285 0.864575 1500 2 H 4.35334 17.4596 17.6593 0.0190992 -0.00377029 0.0201057 -4.65056 -3.91315 -4.89077 1501 1 O 10.9202 4.40532 16.0433 -0.00023324 0.00167023 -0.00173867 0.372908 -4.24191 0.577924 1502 2 H 10.1417 4.03998 16.5536 -0.000199081 -0.0075989 -0.0082734 -0.196718 -0.791624 -1.31711 1503 2 H 10.5896 5.0091 15.318 -0.000551152 0.0109666 0.00611572 0.465178 1.74478 2.02762 1504 1 O 9.62501 18.65 19.2395 2.26789e-05 -0.000766991 -0.00224563 3.9592 1.72543 -4.58374 1505 2 H 10.494 18.1923 19.4274 0.000271816 0.00245344 0.00457952 -2.05492 -2.31379 3.62834 1506 2 H 9.05341 18.0594 18.67 0.0052272 -0.00441099 -0.00374431 -2.39006 -1.94916 4.7122 1507 1 O 18.2058 8.70423 24.8812 0.00117055 -0.00475647 0.00466283 4.41119 2.72468 -3.59799 1508 2 H 17.2866 8.43725 0.254128 -0.00566348 0.00227614 -0.0103878 3.67748 -5.98318 2.12704 1509 2 H 18.1614 9.12178 23.9737 0.0184058 0.00142874 0.00661945 -5.94328 5.38362 3.40416 1510 1 O 19.8882 14.4481 24.22 -0.000821449 -0.00269021 0.00078426 -0.350639 -5.92715 -1.02317 1511 2 H 20.2388 13.5935 24.603 -0.00622052 -0.0128473 -0.0167991 2.65907 3.70727 3.75397 1512 2 H 20.6299 14.9362 23.76 0.00214386 0.00181734 0.0102561 -2.47212 -2.62859 -5.73814 1513 1 O 23.5067 23.3867 15.45 -0.00333555 0.00864506 -0.000191472 -7.30981 4.0906 -1.24695 1514 2 H 23.7366 24.2758 15.0545 -0.0062979 0.0200792 0.0237534 2.87439 -0.907085 3.63451 1515 2 H 23.3014 23.4975 16.4224 -0.00369971 -0.0182357 0.00280936 0.098702 -2.37775 -1.49212 1516 1 O 12.3077 21.2461 20.7215 -0.000543657 -0.00285436 -0.00137763 0.970835 8.7726 3.22912 1517 2 H 13.0993 20.6469 20.6012 -0.0203026 -0.0279251 -0.00664326 -3.35478 0.20917 0.555545 1518 2 H 12.331 21.9712 20.0333 0.0300674 0.00968776 0.0128423 3.02759 -4.39092 -0.336156 1519 1 O 24.0367 0.0351164 3.81037 -0.00438826 -0.00173789 -0.00354127 -0.654904 12.7577 9.9508 1520 2 H 23.3771 0.650299 3.3785 0.00184841 0.0106799 0.00451206 0.33531 -3.58755 -4.7123 1521 2 H 23.7128 24.0086 3.73344 -0.00732675 0.00124424 -0.0279262 7.07899 0.228347 -2.80778 1522 1 O 11.4272 16.7771 0.337308 -0.00137161 0.0015118 0.00244169 -2.51629 10.1251 4.24139 1523 2 H 10.7989 17.0309 1.07266 -0.0135489 0.0155924 -0.0127713 0.75136 -2.21731 0.111446 1524 2 H 11.9514 17.5804 0.0546277 -0.00390184 -0.00160643 -0.0112194 -0.450122 0.528646 1.20648 1525 1 O 1.7088 22.562 18.1364 0.00477606 0.00271299 -0.00032148 1.60887 8.17505 -0.882456 1526 2 H 1.53221 23.5127 18.3912 0.00398586 0.00445891 -0.00721981 1.63801 -1.68332 8.62437 1527 2 H 2.64858 22.321 18.3787 0.0114561 0.0115025 -0.0172932 -2.83163 -5.32897 1.34124 1528 1 O 19.5628 16.3475 1.12533 -0.00426 0.00105047 -0.00447461 -16.0078 -1.92122 4.69071 1529 2 H 19.5812 15.8986 2.01867 0.00632769 -0.0158076 -0.0131639 13.5091 1.48068 -0.514572 1530 2 H 19.5233 15.655 0.405028 0.0216276 0.0139313 -0.0182618 6.16139 1.89565 1.42784 1531 1 O 19.3896 1.05432 22.0205 0.00763333 -0.00459255 -0.00284135 32.4942 -6.18727 5.6675 1532 2 H 19.9659 0.509936 22.63 0.0121914 -0.010704 -0.0125814 4.15393 -1.69812 -3.44016 1533 2 H 19.8203 1.11427 21.12 -0.0123875 -0.0185318 -0.0133868 -0.887161 6.19877 1.3075 1534 1 O 17.9228 16.8128 21.1072 0.00413835 -0.000725574 -0.00720367 -4.10458 -1.18805 -12.7964 1535 2 H 17.944 16.0313 21.7307 -0.0080886 -0.0104756 -0.0189436 -3.20531 4.51602 3.53515 1536 2 H 17.6595 16.5032 20.1935 -0.0306145 0.0219399 -0.00490233 -0.29227 -0.991407 4.08924 ITEM: TIMESTEP 50007 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0408048 24.8752 -0.0408048 24.8752 -0.0408048 24.8752 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4472 23.3029 20.8248 -0.00398995 -0.00184237 0.00119304 4.50778 -1.74136 -1.43559 2 2 H 18.1748 23.2297 20.1427 -0.00609429 -0.0097701 -0.000224423 2.8146 -4.33768 3.33729 3 2 H 17.8173 23.096 21.7304 -0.00504993 -0.00833371 0.000167293 -4.74424 0.779345 2.02782 4 1 O 2.39148 19.071 19.4992 -0.00666925 -0.0037442 0.000877516 7.22825 12.0708 -6.7549 5 2 H 2.5357 19.4327 18.5781 0.00463264 0.00207637 0.00489516 -6.76625 3.17192 -0.12016 6 2 H 2.37286 19.826 20.1546 0.00227349 -0.00923165 0.00750176 -7.37354 -0.81823 0.569494 7 1 O 4.18738 3.09328 0.849374 0.0011747 0.00318262 -0.000217125 -2.49435 1.82298 10.3437 8 2 H 3.46356 2.56129 1.28873 0.00954486 -0.0128168 -0.00582236 1.3694 -5.95609 -6.20193 9 2 H 3.78677 3.69233 0.156119 -0.00685831 -0.00449935 -0.00223919 1.32753 -2.65837 -2.13299 10 1 O 6.68102 23.3073 24.8366 0.00240677 -0.00546014 0.00328437 -3.41795 4.5206 -2.85025 11 2 H 6.59303 22.3131 -0.0182766 0.00837374 -0.00581242 0.00644194 -0.402852 0.740599 4.85479 12 2 H 7.58429 23.5405 24.4765 0.00899211 -0.000618421 0.0228192 -2.62533 -1.1646 -4.11063 13 1 O 7.65099 2.61756 4.47303 0.000248317 -0.00467239 -0.00392189 5.15569 3.36543 -9.75814 14 2 H 8.4716 2.17088 4.11661 0.0165165 0.00628788 0.0197912 -0.263819 1.30684 3.10983 15 2 H 7.22538 2.03161 5.16259 0.00118904 0.000141654 0.000769325 0.359413 4.37737 2.75713 16 1 O 17.5441 14.8804 22.9017 -0.00197626 0.00541243 -0.00115423 2.61757 -2.75502 10.9487 17 2 H 18.4026 14.7193 23.3886 -0.00400328 0.00702137 0.00300277 1.26431 -1.97633 -2.00009 18 2 H 17.365 14.1176 22.2805 -0.0075019 -0.00438162 0.012409 -1.10024 3.48964 -2.20963 19 1 O 14.3987 22.7944 23.1528 0.0034446 -8.02847e-05 0.00203487 -5.64348 -5.39991 1.78046 20 2 H 14.7455 22.0169 23.6774 0.000182117 -0.00598459 -0.00453055 -0.468196 -2.08196 -2.83512 21 2 H 13.577 22.5197 22.6536 0.00356076 0.00697244 -0.00207035 1.71893 0.669415 -3.50037 22 1 O 16.975 1.49571 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3.49655 -0.00360316 -0.00194898 0.0020894 -11.2062 1.42807 8.75446 1412 2 H 16.4876 6.39897 3.30891 0.000261787 0.000587121 0.00716234 -0.284644 1.4682 -2.21485 1413 2 H 16.2214 7.9466 3.75671 -0.00857109 5.67525e-05 0.00386571 -1.2975 1.38942 -3.12188 1414 1 O 21.5515 24.3556 22.9764 0.010163 -0.000334943 0.00564622 -1.62383 -5.5975 -7.53586 1415 2 H 22.1593 24.0715 23.7179 0.00664804 0.00803143 0.0117586 -2.43828 -1.09379 0.743681 1416 2 H 21.2065 23.547 22.4999 0.0345931 -0.00472341 -0.00464736 0.0357253 1.37356 0.181603 1417 1 O 9.53304 21.1537 20.3942 -0.00868906 0.00464563 -0.00120646 -2.44209 2.2015 1.6427 1418 2 H 10.4967 21.4032 20.4895 -0.00995846 0.00430594 0.0126868 -0.27464 -2.0669 1.99623 1419 2 H 9.45974 20.176 20.1977 -0.00643147 0.00367707 0.00264057 -2.13259 1.13048 -3.74308 1420 1 O 23.5308 0.819874 21.5432 0.00168816 -0.0055676 0.00229665 1.86205 -5.34104 -0.169938 1421 2 H 23.2827 1.13848 20.6284 -0.00839066 0.0176163 0.0130969 0.861682 1.64176 2.48565 1422 2 H 22.7216 0.446888 21.9971 0.00226263 0.00207042 0.00964262 1.07005 -0.84466 0.636052 1423 1 O 4.13608 19.0833 22.3594 0.000465378 0.00301857 0.00596299 -2.08824 12.9318 -5.94477 1424 2 H 3.49374 19.7278 21.9447 -0.00313293 0.012213 0.0258719 -6.42224 -1.46029 8.77545 1425 2 H 3.65804 18.2341 22.5837 0.00393502 -0.00454387 -0.0151121 4.39248 0.799394 3.60465 1426 1 O 12.7652 10.3995 24.4134 -0.00372382 -0.00842855 -0.00616517 6.17705 -0.258884 6.72069 1427 2 H 12.2435 11.1747 24.7696 0.00292693 0.000639922 -0.016155 5.19234 3.75686 -2.34283 1428 2 H 13.2348 9.93937 0.250817 0.0131552 0.0127939 -0.003662 -3.98808 -2.20028 -0.578428 1429 1 O 5.26211 21.7577 14.9293 0.00207525 0.0020112 0.00573742 9.33197 -14.6609 -7.96375 1430 2 H 5.08716 22.7403 14.9909 0.00633868 0.00302801 0.00208083 -2.96552 -1.9377 3.98316 1431 2 H 4.92299 21.413 14.0539 -0.00374467 -0.000677516 0.00903469 -4.89378 0.607494 1.18497 1432 1 O 12.5954 15.2049 11.4073 -0.00188176 0.00308161 0.00370125 -9.82173 0.667559 -2.7233 1433 2 H 11.6532 15.2004 11.7422 -0.00315477 0.0212592 0.000456141 1.27674 -1.81343 2.61918 1434 2 H 13.1746 14.6844 12.0347 -0.0173595 -0.0233071 -0.00379379 1.28482 7.24037 0.19767 1435 1 O 6.04363 15.3536 23.9599 0.0032994 -0.00327307 0.00749499 -3.38312 1.34636 3.95511 1436 2 H 6.67338 16.0793 24.2368 0.00207444 0.00438755 -0.00979956 2.8991 -1.25907 -6.5136 1437 2 H 5.1365 15.7427 23.7996 0.00374524 -0.00789032 -0.0063529 0.954605 1.13502 -0.500532 1438 1 O 3.43001 12.4201 18.1509 0.00303524 -0.00524711 0.00130608 4.17541 2.3847 -7.83093 1439 2 H 2.82328 12.8327 17.4715 -0.00742037 -0.0288409 -0.00368593 1.24088 -4.29896 -1.59131 1440 2 H 3.66679 13.1013 18.8437 -0.020553 0.00691752 -0.00260644 -6.39685 -0.352507 -0.255785 1441 1 O 24.5762 21.4908 23.4915 0.000311544 0.00714669 -0.00415972 -11.8395 7.89061 -3.50872 1442 2 H 0.56802 21.9007 23.5801 -0.00234473 0.0102703 0.00888733 1.46097 -5.56356 -0.101962 1443 2 H 23.9115 22.0402 23.9978 -0.00188446 -0.0179852 0.0202448 3.65859 -0.866006 1.14499 1444 1 O 2.86849 15.4836 1.71016 -0.00358533 0.00801284 -0.00937189 18.2062 18.905 -15.5949 1445 2 H 2.72458 16.4566 1.53 -0.0075522 0.0162251 0.038055 1.31511 -4.33608 0.331624 1446 2 H 3.75144 15.3552 2.16169 -0.0106211 -0.00875773 -0.000381572 -2.18335 -1.71544 2.46438 1447 1 O 6.1092 19.088 24.3075 -0.00365655 -0.00110884 -0.000211852 0.168497 -12.0837 -1.10466 1448 2 H 5.44323 18.8295 23.6078 -0.0225997 0.0170919 0.0110807 2.29362 5.98109 -1.88695 1449 2 H 7.0274 18.8336 24.0039 -0.0134206 -0.0065721 -0.0252259 -0.804347 5.2409 -1.5375 1450 1 O 9.64822 17.7742 11.6331 -0.00126184 -0.00369658 -0.00217839 -0.238623 -7.31082 9.03171 1451 2 H 8.88464 17.6067 12.2567 -0.00292721 0.0133504 0.000385015 0.171209 1.62181 0.170834 1452 2 H 9.4071 18.5108 11.0013 0.0117581 -0.000633762 -0.0036064 1.01816 -2.73283 -1.75666 1453 1 O 6.47303 8.36548 1.55736 0.00602371 0.00413384 0.00294384 -1.5476 6.57085 8.9689 1454 2 H 6.59334 7.76428 2.34732 -0.0107791 0.000758547 0.00296057 0.350674 -2.20321 -2.41353 1455 2 H 7.10608 9.13653 1.62583 0.00644967 0.00244551 0.0183603 4.11901 -3.70965 -0.745098 1456 1 O 16.5822 13.9612 20.3467 0.00457083 0.00162241 0.00316226 -1.02194 -2.19381 -13.3879 1457 2 H 17.0814 13.1422 20.0641 0.0020479 -0.00511928 0.018225 -2.48993 -1.93452 2.52007 1458 2 H 15.6009 13.812 20.2252 0.00349364 -0.0011109 0.0151911 -0.698458 0.996039 6.10452 1459 1 O 20.7628 14.2465 16.926 -0.0012141 8.64227e-05 -0.00264964 1.98644 -17.5096 -9.77046 1460 2 H 20.1791 14.006 17.7015 0.00113162 -0.0268016 -0.00912235 2.7386 8.95817 2.04281 1461 2 H 21.712 14.3176 17.2327 -0.0028681 0.00769792 0.00069268 -1.25247 14.3379 -0.631372 1462 1 O 14.0287 8.69148 1.41341 -0.00325006 -0.00670455 0.00961775 0.110265 -1.64863 -8.90669 1463 2 H 14.3607 9.10153 2.26289 -0.00696933 -0.00904853 0.0122316 -2.02584 7.05368 -3.32278 1464 2 H 14.8023 8.32908 0.893647 0.000669 0.00898559 0.00445032 0.957067 -2.17888 3.67179 1465 1 O 23.307 8.78682 20.08 0.00337291 0.00230484 0.00247148 0.584569 13.4174 2.83382 1466 2 H 22.421 8.85393 20.5386 -3.0077e-05 -0.0133542 -0.00180476 -1.89367 -3.0124 -4.47613 1467 2 H 23.8159 8.00958 20.45 -0.00100019 -0.0127591 -0.0232314 -1.83957 -1.23173 -7.5697 1468 1 O 3.34521 0.405244 2.00464 0.00403847 4.38289e-05 0.00538714 2.55736 -1.37198 7.61535 1469 2 H 2.92388 0.485423 2.90798 -0.0135605 -0.0175387 -0.00122726 0.153257 3.1716 -1.60002 1470 2 H 4.33001 0.265394 2.10741 0.00267814 0.00236176 0.0217486 -0.759549 -0.925252 1.55452 1471 1 O 21.698 23.1755 12.7985 -0.00640745 -0.00113381 0.00330959 -3.72834 7.22773 -0.440051 1472 2 H 22.3078 23.5229 12.0862 -0.00850847 -0.0106152 -0.00313846 0.946936 -1.53838 0.494979 1473 2 H 22.1747 23.1817 13.6776 -0.00229224 0.00633546 0.00105322 -0.225741 -1.99236 -0.247965 1474 1 O 11.1083 17.2665 4.60241 -0.00427131 0.00148593 -0.00148695 3.19079 0.506913 0.0661358 1475 2 H 11.4399 16.3997 4.97475 -0.000562045 0.00319451 -0.000748477 -3.58254 -0.36295 2.29346 1476 2 H 10.1513 17.1678 4.32955 -0.00190262 -0.00475349 -0.0076237 0.362364 3.15628 -0.902814 1477 1 O 9.44042 16.077 21.4743 0.00190354 0.00722092 0.0029984 -12.1893 -7.01276 5.86491 1478 2 H 10.3052 16.1525 20.9779 0.00613075 0.00656822 0.0102254 -0.348183 1.42938 1.76155 1479 2 H 8.67885 16.1888 20.8359 0.00723973 -0.00180328 -0.00498459 0.26649 1.18729 0.102281 1480 1 O 11.7527 9.36496 22.1685 -0.00314214 0.00715494 -0.00445576 -4.23761 1.0754 5.88657 1481 2 H 10.9967 9.78491 21.6664 -0.0223127 0.00942523 0.0262213 4.25657 -0.127927 -0.263167 1482 2 H 12.072 9.99376 22.8775 -0.0138348 -0.0190581 0.0236191 4.72697 -6.63583 -1.36863 1483 1 O 9.88155 9.02186 24.4931 0.00934668 -0.00626529 -0.00101471 0.0787565 4.98592 -0.189565 1484 2 H 10.4364 8.8031 0.379792 0.0106908 -0.00896986 -0.00265634 -0.688682 -2.40375 -0.330027 1485 2 H 10.4807 9.20724 23.7143 0.00811939 -0.00150143 -0.000856926 0.49248 -3.36043 -0.413768 1486 1 O 20.7727 21.977 21.4949 -0.00210849 -0.000460933 0.00147813 5.14707 -0.227769 2.23015 1487 2 H 20.1232 21.3226 21.8821 0.014026 -0.0110215 0.0107282 1.70327 2.90582 4.49216 1488 2 H 20.4925 22.2139 20.5646 -0.00668148 -0.022323 -0.00273937 -4.07266 1.26723 3.15013 1489 1 O 4.25918 21.6122 18.9725 -0.0038628 -0.00366423 0.00251589 0.0376945 10.8365 -7.33374 1490 2 H 5.21909 21.6289 18.6927 -0.0092559 -0.017647 -0.016913 -1.23226 1.23689 0.579 1491 2 H 4.12962 20.9153 19.6778 0.000301911 -0.00165944 0.00528962 0.343556 1.98722 0.766725 1492 1 O 1.63307 24.6229 0.0676849 0.00479993 0.00571021 0.00630467 -0.941083 -4.03569 -5.86733 1493 2 H 2.18356 24.7322 0.895319 0.00652628 -0.00466836 0.00656684 3.49427 5.69134 -3.8682 1494 2 H 0.802187 0.257961 0.144837 0.00863334 0.0107904 0.0116622 -4.26199 -7.49651 3.60863 1495 1 O 12.4194 16.3442 15.6683 -0.00097833 2.97187e-05 0.00331787 -3.39314 5.58265 -3.64176 1496 2 H 12.1339 16.6975 14.7775 -0.0122113 0.00160359 0.00751762 0.0444463 1.41889 0.523166 1497 2 H 12.9861 17.0258 16.1311 0.0113274 -0.00389131 -0.0059232 -1.28311 -0.047931 0.321293 1498 1 O 3.65742 17.0818 18.2705 0.00270263 -0.00139844 0.00309453 3.05208 -10.76 7.39153 1499 2 H 3.18304 17.8308 18.7331 0.0227914 -0.00080727 0.0227964 -0.113954 -2.85491 -0.485434 1500 2 H 4.37162 17.4549 17.6783 0.0170045 -0.00525515 0.0178188 -5.45292 -3.23883 -6.13947 1501 1 O 10.92 4.40708 16.0415 -0.000225916 0.00155982 -0.00171741 0.189298 -4.2166 1.06398 1502 2 H 10.1415 4.03237 16.5449 -0.000298368 -0.00789085 -0.00882707 -0.281543 -0.610616 -1.34573 1503 2 H 10.5892 5.02056 15.3245 -0.000340009 0.0116629 0.00696007 0.55244 1.60383 2.03698 1504 1 O 9.62513 18.6492 19.2371 0.000127048 -0.000724486 -0.00236049 4.02216 1.53211 -4.17953 1505 2 H 10.4939 18.1941 19.4326 -0.000565899 0.00152124 0.00602647 -1.9814 -2.179 3.34052 1506 2 H 9.0582 18.0545 18.6671 0.00423084 -0.0051866 -0.0018236 -2.41344 -1.78524 4.54406 1507 1 O 18.2069 8.69957 24.8856 0.00129012 -0.00467503 0.00456712 4.7225 3.54699 -3.7644 1508 2 H 17.2816 8.43836 0.244397 -0.00415119 -0.000308117 -0.0094648 3.61209 -6.46925 2.32622 1509 2 H 18.1785 9.12439 23.9808 0.0158743 0.00358941 0.00795552 -6.26397 5.02577 3.0293 1510 1 O 19.8872 14.4453 24.2206 -0.000820791 -0.00283151 0.000755857 0.408481 -4.85412 -1.15611 1511 2 H 20.2329 13.5814 24.5867 -0.00515656 -0.0113635 -0.01516 2.47075 3.44896 4.15281 1512 2 H 20.6314 14.9374 23.7689 0.00112638 0.000686932 0.00772436 -2.43136 -2.81882 -6.46578 1513 1 O 23.503 23.3952 15.4498 -0.00352738 0.00874932 -0.000219798 -7.32974 3.80396 -0.917538 1514 2 H 23.7307 24.2955 15.0789 -0.00504476 0.019593 0.0251512 3.16697 -1.447 3.08656 1515 2 H 23.2975 23.4785 16.4248 -0.00359638 -0.019095 0.00215699 0.401286 -1.75205 -1.65268 1516 1 O 12.3072 21.2432 20.72 -0.000522225 -0.00263366 -0.00128755 0.67317 8.13138 3.67224 1517 2 H 13.0783 20.6189 20.5946 -0.0215708 -0.0276392 -0.00634065 -2.74367 1.18445 0.906264 1518 2 H 12.3617 21.9799 20.046 0.03113 0.00780065 0.0126463 2.07448 -4.70692 -0.615562 1519 1 O 24.0321 0.033765 3.80712 -0.00439847 -0.00139204 -0.00329116 -0.0855016 13.7068 9.2083 1520 2 H 23.3789 0.660444 3.3822 0.00190231 0.00917314 0.00251576 -0.0766877 -3.6782 -4.90863 1521 2 H 23.7068 24.0097 3.70509 -0.00432677 0.00134625 -0.0288457 7.37936 0.262407 -1.60633 1522 1 O 11.4259 16.7787 0.34002 -0.00145121 0.00177513 0.00254228 -3.55876 9.9993 3.4284 1523 2 H 10.7856 17.046 1.06011 -0.0131192 0.0146661 -0.01257 1.32651 -2.25463 0.865858 1524 2 H 11.9474 17.5788 0.0438776 -0.00397736 -0.00141754 -0.010618 0.0885138 0.382364 1.69739 1525 1 O 1.71378 22.5646 18.1359 0.0048073 0.00292409 -0.000351688 0.736859 7.9442 -1.42479 1526 2 H 1.53673 23.5166 18.3856 0.00475392 0.00379944 -0.00361653 2.06025 -1.49664 8.74062 1527 2 H 2.65962 22.3312 18.3615 0.0102734 0.00924943 -0.016546 -2.87358 -5.53288 2.26849 1528 1 O 19.5582 16.3485 1.12112 -0.00465541 0.00096549 -0.00435722 -14.1922 -4.58698 4.32752 1529 2 H 19.5902 15.883 2.00558 0.0117686 -0.0148396 -0.0132848 12.7021 3.19224 -0.0602715 1530 2 H 19.5461 15.6693 0.387275 0.0238852 0.0147585 -0.0175762 4.70346 2.08188 1.88585 1531 1 O 19.3976 1.04985 22.0175 0.0084329 -0.00473864 -0.00269384 28.5826 -4.94307 5.63898 1532 2 H 19.9788 0.49909 22.6165 0.0137901 -0.0113859 -0.0139897 3.54152 -1.58103 -3.33805 1533 2 H 19.8076 1.09723 21.1067 -0.0126912 -0.0159405 -0.0128183 -0.569066 6.29677 1.43903 1534 1 O 17.9267 16.812 21.0997 0.00401041 -0.000758381 -0.00754269 -5.71735 -1.31423 -13.0633 1535 2 H 17.9352 16.0217 21.7123 -0.00924976 -0.00858162 -0.0173993 -2.38458 4.61524 3.91644 1536 2 H 17.6287 16.5249 20.1893 -0.0305884 0.0214519 -0.0032518 0.435736 -1.37219 3.86596 ITEM: TIMESTEP 50008 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0406611 24.875 -0.0406611 24.875 -0.0406611 24.875 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4432 23.3009 20.8259 -0.00387424 -0.00189247 0.00115589 4.37536 -2.07427 -1.41565 2 2 H 18.1692 23.2189 20.1431 -0.00494612 -0.0115148 0.00116167 2.72071 -4.0633 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12.6895 22.3469 0.0154786 0.00505126 -0.0190942 -1.5217 2.6278 -0.567959 1393 1 O 6.04795 1.41022 21.9875 0.00328889 0.00295823 -0.0104368 -10.392 -1.8925 -0.0676272 1394 2 H 6.15404 1.92011 22.8412 0.00570225 0.000645093 -0.00933675 1.36595 3.03658 -2.19512 1395 2 H 5.61038 0.531136 22.1765 -0.00116715 0.00474273 -0.012352 2.06071 -0.368556 4.68675 1396 1 O 3.78753 14.5302 19.7211 -0.00584779 -0.00241718 0.00121632 7.07043 1.42743 0.196846 1397 2 H 3.99764 15.3641 19.2108 0.015276 0.00128412 0.0158828 -6.02021 0.177432 0.718025 1398 2 H 4.63903 14.0942 20.0124 -0.0174677 -0.0144839 0.0172449 2.14704 6.04327 -0.562489 1399 1 O 15.2875 2.23506 14.2594 -0.000131279 -9.42324e-05 -0.00399081 -4.41447 3.95144 8.73048 1400 2 H 14.8087 2.99346 14.7016 -0.0030708 -0.0130318 0.014972 -0.418668 -4.54456 5.65517 1401 2 H 15.8902 1.78993 14.9216 0.00704496 -0.00978791 -0.0170404 -3.30097 -6.26417 -2.25719 1402 1 O 15.073 3.97978 1.49234 -0.0054361 0.00046008 -0.00144909 7.39876 1.70358 -2.3708 1403 2 H 14.8465 3.51004 0.639109 0.00508242 0.00251989 -0.00540144 -1.24691 -2.99421 2.40137 1404 2 H 14.2464 4.39206 1.87546 -0.0107297 -0.00302867 -0.00907136 2.29071 5.15138 -2.30706 1405 1 O 11.5996 12.6511 0.2892 -0.00509102 0.000567672 -0.00121419 -6.98373 -2.36624 -2.47077 1406 2 H 11.0396 13.0751 24.4931 -0.0213981 -0.0169231 0.00115652 1.74826 2.20634 1.50304 1407 2 H 11.4137 13.0929 1.16683 0.00477133 0.0128583 -0.00528881 -1.31002 -1.89994 -0.203312 1408 1 O 1.89958 13.1078 15.9211 0.00207854 0.00537325 -0.0077162 13.1083 -5.84984 9.8789 1409 2 H 1.14561 12.6745 15.4274 -0.0105822 0.0206527 -0.00175918 -1.54019 7.83373 -0.822422 1410 2 H 2.70069 13.1622 15.3251 -8.09342e-06 -0.0154224 -0.0124062 0.36953 -5.44612 1.43024 1411 1 O 15.7812 7.08346 3.49885 -0.00388765 -0.00191026 0.00232133 -10.5188 1.54952 8.96436 1412 2 H 16.4877 6.39993 3.31571 0.000114206 0.00116549 0.00619303 -0.426556 1.31812 -2.45922 1413 2 H 16.2125 7.947 3.76003 -0.00903602 0.00060637 0.00255687 -0.937943 1.25865 -3.18635 1414 1 O 21.5616 24.3551 22.9818 0.010122 -0.000475495 0.00543883 -1.59613 -5.14826 -8.37241 1415 2 H 22.1653 24.0791 23.7297 0.00560562 0.00747348 0.0120345 -2.58781 -1.59883 0.579407 1416 2 H 21.241 23.5424 22.4951 0.034416 -0.00412017 -0.00452513 -0.908022 1.53543 0.409828 1417 1 O 9.52435 21.1583 20.393 -0.00874843 0.00470457 -0.00115319 -2.02327 2.26564 2.44153 1418 2 H 10.4867 21.407 20.5025 -0.0100696 0.0034548 0.0133852 -0.255526 -2.03631 1.36196 1419 2 H 9.4529 20.1798 20.1995 -0.00729541 0.00415289 0.00101072 -2.02647 1.16009 -4.11112 1420 1 O 23.5324 0.81437 21.5454 0.00173419 -0.00569364 0.0022836 1.64383 -4.24997 -0.847371 1421 2 H 23.2743 1.15657 20.6419 -0.00799359 0.0180864 0.0140617 1.05599 0.613529 2.15587 1422 2 H 22.724 0.448921 22.0068 0.00273304 0.00167407 0.00990074 1.19522 -1.0661 0.602394 1423 1 O 4.13661 19.0864 22.3651 0.000412629 0.00336045 0.005809 -1.9497 13.1877 -5.8833 1424 2 H 3.48937 19.7397 21.9723 -0.00564393 0.0114911 0.0293846 -5.67432 -2.0245 8.13477 1425 2 H 3.66299 18.2297 22.5692 0.00561307 -0.00412925 -0.0134118 3.69036 1.20076 4.59529 1426 1 O 12.7615 10.3911 24.4072 -0.00356899 -0.00841267 -0.00598065 5.69545 1.5458 7.44385 1427 2 H 12.2475 11.1762 24.7528 0.00501639 0.00209482 -0.0170961 4.87328 3.25262 -2.18278 1428 2 H 13.2471 9.95174 0.247175 0.0114526 0.0117323 -0.0038643 -4.22232 -2.92185 -0.394313 1429 1 O 5.26439 21.7594 14.9349 0.00231437 0.00162914 0.00553064 8.93704 -14.5743 -7.89923 1430 2 H 5.09297 22.7428 14.9938 0.00511284 0.00224379 0.00372643 -2.94409 -1.84242 3.94436 1431 2 H 4.91832 21.4124 14.0632 -0.00570247 -0.000421482 0.00952374 -4.53704 0.626471 1.16645 1432 1 O 12.5934 15.208 11.411 -0.00214154 0.00310502 0.00362093 -10.0289 1.09648 -3.45071 1433 2 H 11.6503 15.2212 11.7432 -0.00265638 0.0204877 0.00153503 1.12626 -1.91488 2.57874 1434 2 H 13.1575 14.6626 12.031 -0.0167319 -0.0203717 -0.00366383 1.74833 6.91498 0.430574 1435 1 O 6.04696 15.3503 23.9673 0.00321302 -0.00322896 0.0075853 -3.25069 2.05492 2.88689 1436 2 H 6.67613 16.0834 24.2255 0.00326476 0.00375355 -0.0124007 2.83486 -1.79798 -6.01355 1437 2 H 5.14053 15.735 23.793 0.00410818 -0.00744822 -0.00645988 0.792033 0.999345 -0.0114283 1438 1 O 3.4332 12.4149 18.152 0.00312285 -0.00517563 0.00109979 2.49857 3.12662 -7.95657 1439 2 H 2.81623 12.803 17.4674 -0.00678089 -0.0305032 -0.0043272 1.84418 -3.69446 -1.49637 1440 2 H 3.64501 13.1081 18.8409 -0.0230451 0.00664731 -0.00277127 -5.5991 -0.953126 -0.536978 1441 1 O 24.5763 21.4979 23.4872 1.14374e-05 0.00735497 -0.00423417 -11.1138 7.97597 -2.14935 1442 2 H 0.566115 21.9097 23.5889 -0.00172707 0.00801302 0.00874999 1.51621 -5.31783 -0.564539 1443 2 H 23.9103 22.0219 24.0181 -0.000445812 -0.0182131 0.0204438 3.27396 -0.222214 -0.197328 1444 1 O 2.86525 15.4918 1.7007 -0.00310465 0.00850712 -0.00974913 18.5843 18.8263 -13.1734 1445 2 H 2.71741 16.4719 1.56826 -0.0068952 0.0143857 0.0377375 1.85447 -4.53509 -1.88155 1446 2 H 3.74047 15.3461 2.16194 -0.0114843 -0.0095187 0.000440374 -1.97006 -1.94622 1.49603 1447 1 O 6.10562 19.0866 24.3072 -0.00366013 -0.00141645 -0.000253746 -0.410653 -11.4313 -2.09733 1448 2 H 5.42119 18.8477 23.6184 -0.021567 0.0194439 0.0103009 2.69456 5.34208 -1.87591 1449 2 H 7.01388 18.8281 23.9783 -0.0137043 -0.00444355 -0.0256549 -0.554865 5.01818 -0.515972 1450 1 O 9.64699 17.7704 11.6311 -0.00126124 -0.00388699 -0.00193287 0.295463 -7.21892 9.76345 1451 2 H 8.88179 17.6203 12.2571 -0.00284146 0.0139711 0.000429343 0.243528 1.36153 0.0425342 1452 2 H 9.41911 18.5096 10.9973 0.0121444 -0.00177972 -0.00431458 0.83637 -2.78815 -1.65347 1453 1 O 6.4791 8.36974 1.56054 0.00597611 0.00429887 0.0031765 -2.14455 6.01429 8.79854 1454 2 H 6.5827 7.76463 2.3499 -0.0105138 -0.00012603 0.00196806 0.933431 -2.05917 -2.37009 1455 2 H 7.11344 9.13824 1.64416 0.00817448 0.000893461 0.0179747 4.18777 -3.7696 -1.12255 1456 1 O 16.5867 13.9628 20.3496 0.00453463 0.001555 0.00281526 -1.78561 -2.97551 -13.1762 1457 2 H 17.0829 13.1366 20.0828 0.00106545 -0.00583889 0.0192627 -2.2447 -1.52984 2.46962 1458 2 H 15.6042 13.811 20.2416 0.00324449 -0.000636757 0.0176888 -0.503886 1.28904 5.92118 1459 1 O 20.7615 14.2464 16.9232 -0.00114716 -0.000377842 -0.00292376 3.14346 -17.9956 -11.1699 1460 2 H 20.1807 13.981 17.6928 0.00219773 -0.0228031 -0.00804045 2.39739 10.3214 3.17483 1461 2 H 21.7087 14.3283 17.2332 -0.00349982 0.013576 0.000479367 -1.78967 13.9788 -0.396764 1462 1 O 14.0255 8.6848 1.42304 -0.00324388 -0.00674585 0.00938442 0.390156 -1.45232 -9.02011 1463 2 H 14.3533 9.09398 2.27455 -0.0078442 -0.00607013 0.0108454 -2.18559 7.3014 -3.36293 1464 2 H 14.8032 8.33766 0.898992 0.00107599 0.0080514 0.00594868 1.00347 -2.32699 3.545 1465 1 O 23.3103 8.78935 20.0824 0.00338802 0.00263123 0.00255125 0.541286 11.5227 3.24506 1466 2 H 22.4204 8.84 20.5358 -0.000753054 -0.0144762 -0.00367377 -1.58968 -2.38606 -4.5279 1467 2 H 23.8144 7.99661 20.4251 -0.00162301 -0.0129793 -0.0262785 -1.1607 0.177485 -7.099 1468 1 O 3.34938 0.405409 2.01024 0.00410469 8.76518e-06 0.00558944 2.47229 -1.30988 7.80912 1469 2 H 2.91046 0.468679 2.90653 -0.0133918 -0.0161458 -0.00180937 0.667247 3.54915 -1.20396 1470 2 H 4.33263 0.267704 2.1296 0.00235898 0.00191982 0.0222842 -0.779678 -1.20535 1.01407 1471 1 O 21.6914 23.1743 12.8018 -0.00649805 -0.000938658 0.0032936 -3.14513 7.70641 -0.810886 1472 2 H 22.2994 23.5118 12.0832 -0.00808845 -0.0112366 -0.0029039 1.08134 -1.4497 0.63687 1473 2 H 22.1723 23.1875 13.6785 -0.00241397 0.00549973 0.00097759 -0.359519 -2.03768 -0.117022 1474 1 O 11.1041 17.268 4.60102 -0.00417756 0.00149198 -0.00147369 4.01548 -0.0563973 0.960921 1475 2 H 11.4386 16.4028 4.97457 -0.00210584 0.0029882 0.000179071 -3.8553 -0.632842 2.17596 1476 2 H 10.1495 17.1636 4.32183 -0.00176572 -0.0033699 -0.00796394 0.298297 3.51253 -0.732356 1477 1 O 9.4422 16.0841 21.4772 0.00158073 0.00703835 0.00315211 -12.5141 -7.01169 5.86422 1478 2 H 10.3113 16.1593 20.9884 0.00593786 0.00715473 0.0108899 -0.584465 1.39291 1.43449 1479 2 H 8.68619 16.1872 20.8309 0.00730033 -0.00127166 -0.00488998 0.0215508 1.37508 0.356223 1480 1 O 11.7495 9.37216 22.1641 -0.00324893 0.00714673 -0.00427938 -3.90229 -1.76478 7.64077 1481 2 H 10.9753 9.79434 21.6925 -0.020316 0.00956955 0.0258102 5.37556 0.818168 -1.73218 1482 2 H 12.0592 9.97335 22.9007 -0.0117724 -0.0215743 0.0227582 5.21733 -5.47732 -2.79224 1483 1 O 9.89093 9.0157 24.492 0.00933989 -0.0061423 -0.00102093 -0.678662 4.47371 -0.277223 1484 2 H 10.447 8.79367 0.377206 0.0103787 -0.00991826 -0.00277278 -0.820542 -2.16083 -0.229565 1485 2 H 10.4889 9.20508 23.7132 0.00833591 -0.00289752 -0.00102492 0.546367 -3.36523 -0.395197 1486 1 O 20.7705 21.9764 21.4963 -0.00196019 -0.000480078 0.00154455 6.21224 -1.23241 2.83622 1487 2 H 20.1375 21.3121 21.8937 0.0145805 -0.00970806 0.012492 0.96046 3.42839 4.00011 1488 2 H 20.4849 22.1917 20.5625 -0.00839534 -0.0216227 -0.00138305 -4.18125 2.11899 3.38618 1489 1 O 4.25541 21.6086 18.9748 -0.00386456 -0.00338706 0.00231376 -0.138599 10.3914 -8.14566 1490 2 H 5.20966 21.6114 18.6758 -0.0097258 -0.0170703 -0.0165946 -1.02672 1.55126 0.96411 1491 2 H 4.13009 20.9139 19.6832 0.000486223 -0.000766003 0.00567103 0.544314 2.31833 1.06808 1492 1 O 1.63798 24.6284 0.0740556 0.00477397 0.00559988 0.00615195 -1.08612 -4.4505 -5.86604 1493 2 H 2.19093 24.7286 0.901216 0.00800808 -0.00223134 0.00496437 3.64163 6.05299 -3.85621 1494 2 H 0.810071 0.267337 0.15739 0.00684549 0.00767345 0.0131031 -4.35669 -7.52718 3.32715 1495 1 O 12.4184 16.3443 15.6716 -0.00107124 0.000174036 0.00322084 -3.70353 5.45373 -3.80746 1496 2 H 12.1217 16.6993 14.7851 -0.0120966 0.00217082 0.00769193 0.515175 1.3132 0.312596 1497 2 H 12.9972 17.0219 16.1252 0.0107611 -0.00390473 -0.0057417 -1.45164 -0.0146046 0.556365 1498 1 O 3.66027 17.0802 18.2736 0.00279243 -0.0016922 0.00331416 3.79216 -11.6932 9.37824 1499 2 H 3.20591 17.8293 18.7557 0.0225698 -0.00189155 0.022324 -0.966237 -2.36879 -1.80305 1500 2 H 4.38759 17.4489 17.6948 0.0146041 -0.00642855 0.0150571 -6.12158 -2.41186 -7.176 1501 1 O 10.9198 4.40867 16.0398 -0.000224008 0.00144903 -0.00168397 -0.0413946 -4.27011 1.50758 1502 2 H 10.1411 4.02445 16.5358 -0.000434162 -0.00809631 -0.00938324 -0.372559 -0.375021 -1.32916 1503 2 H 10.589 5.03264 15.3318 -9.11702e-05 0.0123006 0.00780851 0.646671 1.46226 2.04712 1504 1 O 9.62534 18.6484 19.2346 0.000232971 -0.000688502 -0.00246434 4.07715 1.22598 -3.74233 1505 2 H 10.4929 18.1951 19.4392 -0.00137025 0.000653852 0.00734549 -1.89373 -2.00098 3.01137 1506 2 H 9.06197 18.0488 18.6662 0.0032227 -0.00587856 2.53901e-05 -2.44616 -1.54585 4.3655 1507 1 O 18.2082 8.69498 24.89 0.00141684 -0.00457338 0.00446731 4.957 4.26664 -3.90784 1508 2 H 17.2781 8.43675 0.235554 -0.00266467 -0.00307424 -0.00847673 3.5523 -6.85801 2.43951 1509 2 H 18.193 9.12906 23.9892 0.0132153 0.00559494 0.00914691 -6.55581 4.63513 2.7066 1510 1 O 19.8863 14.4424 24.2212 -0.000798231 -0.00294567 0.000722289 1.32389 -3.85186 -1.41751 1511 2 H 20.2282 13.5707 24.5723 -0.00417581 -0.00998752 -0.0133715 2.25738 3.18689 4.47256 1512 2 H 20.6319 14.9375 23.7751 0.000130527 -0.000521665 0.00491525 -2.36738 -3.00468 -7.07296 1513 1 O 23.4993 23.4038 15.4495 -0.00371881 0.00884511 -0.000239773 -7.27941 3.44596 -0.608171 1514 2 H 23.7261 24.3147 15.1047 -0.00366912 0.0188876 0.0263064 3.4637 -1.96207 2.46576 1515 2 H 23.2939 23.4589 16.4266 -0.00337258 -0.0196886 0.0014498 0.678923 -1.09759 -1.75578 1516 1 O 12.3067 21.2405 20.7186 -0.000509464 -0.00243028 -0.00118631 0.307161 7.44508 4.0814 1517 2 H 13.0561 20.5914 20.5883 -0.0225602 -0.0269681 -0.00588659 -2.01147 2.06374 1.28487 1518 2 H 12.3933 21.9866 20.0584 0.0317851 0.00581619 0.012338 1.0651 -4.85857 -0.876979 1519 1 O 24.0275 0.032695 3.80404 -0.00439387 -0.00102131 -0.00306205 0.475397 14.6564 8.34107 1520 2 H 23.3806 0.66899 3.3838 0.00179657 0.0076378 0.000453577 -0.433825 -3.72422 -5.02851 1521 2 H 23.7039 24.0109 3.67601 -0.00121636 0.00145334 -0.0292542 7.60919 0.25283 -0.346318 1522 1 O 11.4244 16.7805 0.342746 -0.00155761 0.0020329 0.00262084 -4.5656 9.69791 2.55767 1523 2 H 10.7727 17.0601 1.04785 -0.0124539 0.013742 -0.0120483 1.88644 -2.2057 1.65448 1524 2 H 11.9434 17.5774 0.0337542 -0.00383408 -0.00127813 -0.00980783 0.603974 0.290095 2.21178 1525 1 O 1.71872 22.5675 18.1355 0.0048165 0.0031299 -0.000394686 -0.0743661 7.77008 -1.8604 1526 2 H 1.54204 23.5199 18.3838 0.00568547 0.00320061 6.8245e-06 2.42546 -1.3906 8.71899 1527 2 H 2.66941 22.3392 18.3454 0.00908057 0.00692029 -0.0154322 -2.87899 -5.69413 3.10695 1528 1 O 19.5533 16.3493 1.11695 -0.00499592 0.000812594 -0.00424752 -11.8079 -7.11401 4.09869 1529 2 H 19.6045 15.8688 1.9924 0.0167992 -0.0131586 -0.0132199 11.5291 4.91521 0.38028 1530 2 H 19.5708 15.6844 0.370228 0.0254775 0.015638 -0.0167168 2.95535 2.14739 2.26428 1531 1 O 19.4063 1.04518 22.0148 0.00913282 -0.00485273 -0.00254736 24.8713 -3.7414 5.58655 1532 2 H 19.9932 0.487513 22.6017 0.0151356 -0.0120108 -0.0153488 2.93366 -1.42342 -3.20258 1533 2 H 19.7947 1.08272 21.0941 -0.0128623 -0.0133269 -0.0121949 -0.24867 6.30452 1.57163 1534 1 O 17.9306 16.8112 21.0919 0.00384101 -0.000792722 -0.0078853 -7.27147 -1.30544 -13.0733 1535 2 H 17.9253 16.014 21.6956 -0.0100618 -0.00666856 -0.0157227 -1.52269 4.60666 4.17086 1536 2 H 17.5982 16.546 20.1868 -0.030254 0.0207984 -0.00171797 1.1921 -1.78848 3.5259 ITEM: TIMESTEP 50009 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0405868 24.875 -0.0405868 24.875 -0.0405868 24.875 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4394 23.2989 20.8269 -0.0037623 -0.00195128 0.00111973 4.2168 -2.40768 -1.35872 2 2 H 18.1648 23.2065 20.1449 -0.00384467 -0.0131355 0.00254952 2.58867 -3.73932 3.34511 3 2 H 17.8032 23.0799 21.7323 -0.00889985 -0.00746544 0.00185588 -4.50578 1.31509 2.01574 4 1 O 2.37872 19.064 19.5005 -0.00623808 -0.0031344 0.000560536 9.13427 11.383 -5.35272 5 2 H 2.53938 19.4393 18.5876 -0.00120457 0.00458204 0.00460395 -7.18659 2.78072 -0.56577 6 2 H 2.37148 19.8069 20.1698 -0.00377618 -0.00943396 0.00759788 -7.10308 0.296578 -0.325584 7 1 O 4.18971 3.09988 0.849683 0.000984008 0.00324154 0.000321861 -4.81957 0.349072 10.1832 8 2 H 3.48413 2.53098 1.27216 0.0110684 -0.0175296 -0.0108894 2.33702 -5.32145 -5.95173 9 2 H 3.77439 3.68138 0.15014 -0.00557057 -0.00649557 -0.00388797 1.77718 -2.11429 -1.81269 10 1 O 6.68576 23.2964 24.8428 0.00223215 -0.00522006 0.00311845 -3.25892 4.6635 -3.51242 11 2 H 6.60952 22.3019 -0.00114566 0.00799666 -0.00513402 0.0104721 -0.490443 0.909678 4.85705 12 2 H 7.60026 23.5381 24.5184 0.00696546 -0.00149271 0.0191528 -2.26003 -0.947464 -4.70391 13 1 O 7.65185 2.60855 4.46483 0.000545401 -0.0045177 -0.00440205 6.14774 2.63863 -8.42487 14 2 H 8.50427 2.18469 4.1587 0.0158734 0.00730294 0.0219187 -1.29228 1.10444 1.94124 15 2 H 7.228 2.03577 5.16644 0.00118042 0.00388093 0.00283389 -0.375193 4.57898 2.16446 16 1 O 17.5402 14.8911 22.8998 -0.00185376 0.00525206 -0.000572945 2.06122 -3.39962 11.2123 17 2 H 18.3956 14.7317 23.3927 -0.00283472 0.00545544 0.00121598 1.52205 -1.79227 -2.27068 18 2 H 17.3491 14.1117 22.3031 -0.00813076 -0.00151608 0.010242 -0.393423 3.3955 -2.99749 19 1 O 14.4053 22.7937 23.1567 0.00312159 -0.000428275 0.00209552 -6.78461 -7.90347 0.497178 20 2 H 14.7455 22.0031 23.6658 -0.000178917 -0.00755931 -0.00676925 -0.374256 -1.68684 -2.54276 21 2 H 13.5855 22.5339 22.6464 0.00498774 0.00738335 -0.00488217 1.72145 0.295008 -3.26025 22 1 O 16.9595 1.50429 22.1812 -0.00822712 0.00426755 0.00643856 -18.7256 3.18663 -0.0552435 23 2 H 16.5721 1.33453 21.2751 -0.0143581 0.0101828 0.00794355 -1.79864 0.894292 0.345069 24 2 H 17.9523 1.38949 22.1462 -0.0060512 0.0266676 -0.00620637 -3.23044 -3.83099 1.37146 25 1 O 1.3765 3.53735 0.124674 -0.00968794 -7.78896e-05 -0.00370285 4.32348 8.57955 14.0293 26 2 H 0.68243 3.17475 24.4183 0.0109314 -0.00691611 -0.0226756 6.92682 -3.57912 -0.885863 27 2 H 1.50045 4.51459 24.8681 -0.0116487 0.000292029 -0.00307121 0.838984 -0.464014 -4.25447 28 1 O 6.35816 14.0791 3.94451 -0.00376969 -0.00232547 0.00582524 7.07326 4.72414 -1.23958 29 2 H 6.88882 14.2024 3.10595 0.00578229 -0.023391 0.00878099 -1.61271 -4.14591 -0.45273 30 2 H 5.74734 14.8608 4.07035 -0.00756435 -0.000754644 -0.0224792 -0.109736 -1.98981 -4.35148 31 1 O 8.66439 1.53841 21.4437 -0.0024539 -0.00755983 0.00299319 10.4677 7.5841 4.78603 32 2 H 9.11463 1.54508 20.5508 -0.0116036 -0.0132138 -0.00164178 -7.60984 -6.28558 -3.51734 33 2 H 7.68099 1.67305 21.3221 0.000317228 0.0231491 0.0144151 1.70539 -4.42519 8.03194 34 1 O 8.06399 8.55131 6.2936 -0.00065607 0.00495512 -0.00144165 5.8912 0.891952 6.69988 35 2 H 8.91351 9.03755 6.49823 0.000166187 -0.000182677 0.00747286 -0.73671 4.01474 -5.73238 36 2 H 7.3462 9.21215 6.07439 0.00651858 0.00916274 -0.0123149 -2.23301 -3.72917 -0.331171 37 1 O 7.24759 9.01222 23.7386 0.000808447 0.00895857 0.000453964 2.46018 -8.29824 2.44728 38 2 H 6.84448 8.46687 24.4735 0.00570589 -0.0104303 -0.0111948 -3.39838 5.55503 0.934045 39 2 H 8.20161 9.21531 23.9591 0.00729252 -0.011588 -0.00873618 0.27896 -4.05121 -3.19976 40 1 O 17.3183 0.664209 15.5035 9.96407e-05 -0.00397967 -0.0052725 -3.4049 0.832395 2.46327 41 2 H 17.5339 0.255418 14.6167 0.0189425 -0.00503793 -0.000207972 0.441812 -1.42504 2.04902 42 2 H 18.1648 0.825514 16.0108 -0.0113274 -0.012002 0.0163479 -2.36724 -0.229125 0.663848 43 1 O 19.7607 1.74548 2.97632 -0.00102925 0.000386075 -0.00342114 1.52085 1.80918 -0.141594 44 2 H 18.9839 1.93362 2.37536 0.0010961 -0.00534841 -0.00798211 0.0771725 1.40143 0.672833 45 2 H 19.8631 0.757168 3.08923 -0.00218322 0.0014854 0.00736517 -0.370111 0.155025 -1.86838 46 1 O 23.8345 1.57012 6.19126 -0.000592875 -0.0114232 -0.0031919 4.73226 -0.343844 -3.74515 47 2 H 24.0723 1.07108 5.35794 0.0202652 0.00140139 -0.00496172 -3.94652 -2.38197 1.72834 48 2 H 22.9175 1.95775 6.09745 -0.00183949 -0.0175835 -0.0166427 0.484734 -0.246593 2.82517 49 1 O 22.4437 8.79666 12.4137 -0.00305591 -0.00255718 -0.00158119 -14.3307 -3.11902 -4.81467 50 2 H 22.4577 7.80649 12.2746 -0.0181158 -0.00646412 0.0246157 -0.664905 2.13175 -0.673491 51 2 H 21.5119 9.09016 12.627 0.00853849 0.0119949 0.028893 4.09151 2.50219 3.31889 52 1 O 2.56017 3.88938 22.1817 -0.00415201 0.00503611 -0.00557281 4.09847 1.0403 3.90479 53 2 H 2.45114 2.95477 22.5202 -0.00442378 0.00750876 0.00119202 -0.833107 0.274525 0.0617568 54 2 H 2.76698 3.86758 21.2036 -0.00864338 -0.00192155 -0.00637771 1.85027 -0.104025 0.770959 55 1 O 5.0147 9.29471 4.37459 0.00222572 -0.00104352 -0.00171 8.23106 -1.66135 -13.2884 56 2 H 5.69616 9.76101 3.81053 0.0158066 -0.0121331 0.00550992 -0.101959 1.65188 1.42628 57 2 H 4.50906 8.63968 3.81312 0.00424369 7.25735e-05 -0.00484157 0.184589 2.20942 -3.1453 58 1 O 11.338 10.7416 8.78792 -0.00132608 -0.0060187 0.00288794 8.2831 -4.74257 -13.1023 59 2 H 11.5673 9.88172 9.24405 -0.0104538 -0.0108265 -0.00159352 -7.85498 0.122907 3.46206 60 2 H 10.7769 10.5522 7.98217 0.00948015 0.00293603 -0.00676011 -1.20678 0.987532 0.960943 61 1 O 6.40023 13.844 20.3298 -0.00236701 0.000860506 -0.00257314 -0.933582 7.02862 4.37323 62 2 H 6.37174 14.1675 21.2756 -0.00310597 -0.00923759 0.000859548 2.02786 -3.13964 1.25642 63 2 H 7.16806 13.2135 20.2162 -0.00174757 0.00274961 -0.00892899 -3.23944 -2.7394 -2.47648 64 1 O 20.2515 24.0383 3.32412 -0.00603382 -0.00436616 0.00306171 -12.672 2.83738 4.45993 65 2 H 20.29 24.124 4.3197 -0.0155503 -0.00805536 0.00375401 -0.958536 -1.67736 0.17973 66 2 H 19.4244 23.5401 3.06416 -0.0112205 0.00976882 -0.00752429 -0.679719 2.28213 -0.934123 67 1 O 20.8716 8.37679 24.7325 -0.00493576 0.000855205 0.00407127 1.68607 10.6232 7.51373 68 2 H 21.2705 8.70548 0.673061 0.000605386 -0.00215524 0.00265744 -1.52694 -0.679665 1.61826 69 2 H 19.8744 8.42335 24.7899 -0.00502199 -0.0187293 0.0183219 1.26907 -4.11502 -0.343439 70 1 O 4.44664 5.14573 2.65665 0.000454064 0.00195967 -0.0036822 -0.861843 -0.827112 11.501 71 2 H 3.56255 5.58387 2.49416 -0.0029975 -0.00145635 0.00576649 2.34674 2.8084 -2.85316 72 2 H 4.515 4.31696 2.10126 -0.00201363 0.00258276 -0.00493073 1.74443 2.71853 -3.12459 73 1 O 23.9827 8.7787 2.36798 -0.00367689 0.00276112 0.00109689 0.150775 -2.90752 -1.27682 74 2 H 23.9987 7.92203 2.88359 -0.00203273 0.00168768 -0.000724314 4.31252 -0.679926 -1.1024 75 2 H 24.1585 9.54385 2.98738 -0.0100427 0.00220843 0.00359735 -1.15563 -0.377443 0.285106 76 1 O 10.1158 14.4724 13.7644 0.00277478 -0.00489855 0.00172505 -2.94648 -6.32119 2.22515 77 2 H 9.34571 14.5937 13.1381 -0.00356563 -0.00407317 0.00964427 5.38037 6.52366 -4.92585 78 2 H 9.99914 15.0719 14.5562 0.00715113 -0.0111377 0.00710839 0.403923 0.94566 -1.07288 79 1 O 17.2937 9.64147 6.3921 -0.00135593 0.0104826 3.58202e-06 6.42567 10.7592 2.47655 80 2 H 17.5463 10.0943 7.24717 -0.0350529 0.000400678 0.0152429 -7.1954 -1.46832 -0.625492 81 2 H 17.6862 8.72192 6.37326 -0.012205 0.00563163 0.0106828 -3.19537 -0.162112 -0.421353 82 1 O 9.57562 14.2066 23.7893 0.00528928 -0.00422288 0.00323963 2.44021 -0.969439 -6.04664 83 2 H 9.51696 14.5796 22.8633 -0.00605642 0.00506545 0.00769242 2.10601 2.68505 1.22847 84 2 H 9.48343 14.9482 24.4538 0.0179367 -0.0102878 0.0117658 0.795436 -2.15211 1.04358 85 1 O 9.88353 10.7263 5.97701 -0.00169704 0.00193674 -0.00351797 1.65101 -0.844648 -0.582662 86 2 H 10.6325 10.3198 5.4538 -0.0177461 -0.000760696 -0.0244137 -1.47357 -0.470289 1.2856 87 2 H 9.37846 11.3641 5.3955 -0.0260591 -0.0090504 0.00557293 1.37285 0.611047 2.91617 88 1 O 17.4387 2.58534 1.40724 0.00252205 -0.00607808 0.00474259 6.10943 -0.145992 11.6064 89 2 H 16.795 3.34157 1.5243 0.0103414 0.00157557 -0.00156957 -5.39089 -4.34232 -6.52981 90 2 H 17.0139 1.73493 1.71762 -0.00185105 0.00290352 0.0235222 1.36829 -2.41462 -8.0971 91 1 O 21.3714 9.37621 2.53647 0.0036115 0.00231518 0.0011244 -7.41553 -7.61014 -3.63108 92 2 H 22.3454 9.15306 2.49766 -0.000720356 -0.017911 0.0081769 -0.825466 2.92728 1.22247 93 2 H 20.8977 8.70346 3.10481 -0.0102424 0.027001 0.0188352 2.47387 0.0126102 -1.94723 94 1 O 7.66079 11.3056 19.4149 0.000617705 0.00417091 0.00388574 -1.9686 4.59829 4.56804 95 2 H 7.16744 11.0103 20.233 -0.00527521 -0.00309513 -0.00228554 0.0416689 -1.98299 -0.817678 96 2 H 7.01645 11.4131 18.6578 0.00813131 -0.00274225 -0.00349341 1.13468 -1.63968 -0.535572 97 1 O 0.79469 17.1006 20.3998 0.005458 -0.00172415 0.00367951 -6.92415 -3.14473 1.9479 98 2 H 24.7227 17.2312 20.3127 0.00482635 -0.00200063 0.0102633 0.0266819 -0.104476 -3.60045 99 2 H 1.2719 17.8305 19.9105 0.00200291 -0.00580987 -0.00582372 1.2052 1.00409 4.13436 100 1 O 9.6762 15.9666 16.2863 -0.00526057 0.00342948 0.00134671 -0.699762 -4.73967 -1.22404 101 2 H 10.664 16.1096 16.3474 -0.00601954 0.00561252 0.00871678 -0.280772 1.82276 -3.79317 102 2 H 9.44496 15.071 16.6663 -0.00619606 0.00318473 0.000224805 3.36275 -0.928591 0.461768 103 1 O 1.4834 10.5233 17.9644 -0.00435757 -0.00641381 0.00183252 4.37357 0.274909 -13.3696 104 2 H 2.38461 10.9372 17.8358 0.0023277 -0.0136958 0.0254242 -2.9337 5.91457 8.11231 105 2 H 0.775944 11.2178 17.8335 0.00556353 0.00488834 0.00804593 -3.60085 -3.74571 5.1718 106 1 O 3.25373 16.8409 23.1923 0.00313722 -0.00032026 0.00155208 -5.80298 -15.8734 3.11666 107 2 H 2.50948 16.945 23.8521 0.00363538 -0.00497511 0.00286866 -0.681348 3.13327 -0.921896 108 2 H 3.00266 16.1516 22.5127 -0.00407279 0.0161996 -0.0125397 -2.64915 0.770174 1.12146 109 1 O 19.4899 9.83813 10.477 0.00367681 0.00217761 0.000120648 6.45815 2.48317 4.78822 110 2 H 18.9248 9.5503 11.2502 0.00572387 -0.00326622 -0.000392863 -2.00419 3.12181 -0.482301 111 2 H 19.6938 9.04695 9.90045 -0.000716991 0.006852 -0.00785908 -3.20886 -0.678709 0.632721 112 1 O 13.4429 13.5567 16.9323 -0.00249023 0.00640849 0.00480928 2.89622 -2.00392 3.30041 113 2 H 13.5399 12.6791 17.4018 0.0186886 0.00607019 -0.000170005 -1.06924 1.52424 1.09275 114 2 H 13.324 14.2846 17.6076 0.0165547 0.00446393 0.0102846 -0.735746 1.98015 -3.66162 115 1 O 17.0132 9.43722 3.72965 0.000924982 0.000616835 -0.00388722 -0.8646 -3.33646 -7.41675 116 2 H 17.6433 9.60316 2.97105 0.00273211 -0.00160609 -0.00288912 0.674981 10.0299 2.44097 117 2 H 17.3743 9.85924 4.56123 0.013307 -0.0218652 0.00214875 -6.87251 -4.51083 2.63618 118 1 O 21.3848 10.6377 23.116 -0.000263935 0.00704779 -0.00317506 4.86968 -1.63581 -4.16932 119 2 H 21.2481 9.83041 23.6901 -0.0166698 0.0239587 0.0166966 -0.722191 2.3295 -1.09856 120 2 H 21.228 10.396 22.1584 0.0148652 -0.0181945 0.000708502 -2.09953 -0.816884 2.54357 121 1 O 22.9611 14.8859 4.36832 0.00167499 0.0118431 -0.00157877 -1.7774 -2.2772 1.09067 122 2 H 23.2221 14.2115 5.059 -0.00373887 -0.00362517 -0.0145972 1.3442 3.70598 1.72677 123 2 H 23.6578 14.9157 3.65158 0.00820764 0.0291919 0.00548579 0.78573 -0.468066 2.27027 124 1 O 17.4597 10.2502 22.7637 0.00384416 0.00159414 -0.00105258 0.959682 2.69771 -9.481 125 2 H 16.6412 10.7919 22.9552 -0.0118218 -0.0253582 0.00827609 1.89389 -1.34638 -1.85739 126 2 H 17.3558 9.78959 21.8822 0.00616306 -0.00724007 0.00329242 1.14162 -4.18804 1.84921 127 1 O 2.57682 14.0118 24.3059 0.00400384 0.00427967 -0.00409548 -1.25163 -1.10862 -7.7218 128 2 H 2.45181 14.6749 0.128296 -0.00290146 0.00153965 -0.002788 2.48567 -1.80566 1.30203 129 2 H 2.17017 14.3684 23.4648 -0.00240766 0.000372981 -0.00266528 0.0703519 2.83707 0.858669 130 1 O 8.48226 17.0331 23.9739 -0.00337849 0.00192791 0.0075958 -4.28205 -4.48685 -0.72524 131 2 H 9.2031 17.1556 24.6561 -0.00796849 -0.0140401 0.0153553 0.822176 3.74989 -3.13515 132 2 H 8.89121 16.7671 23.101 0.00350058 0.0346893 0.000856228 -1.20048 4.15887 1.40113 133 1 O 16.1767 6.60516 21.3403 -0.002059 0.00117141 0.0021168 -8.57458 0.214969 -13.8149 134 2 H 15.1904 6.76581 21.3031 -0.00393938 -0.0127835 -0.00954166 1.33874 7.76855 5.0845 135 2 H 16.3648 5.82307 21.9344 0.000980995 -0.00469627 -0.00655181 -1.82327 0.539301 -0.276693 136 1 O 13.2125 5.51205 17.2541 0.000787672 -0.00154567 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10.589 5.04529 15.34 0.000197145 0.0128794 0.00866143 0.742509 1.32043 2.05836 1504 1 O 9.62565 18.6477 19.2321 0.000340058 -0.000661614 -0.00255632 4.11051 0.835788 -3.27162 1505 2 H 10.4912 18.1953 19.4472 -0.00213488 -0.000133458 0.00851931 -1.78962 -1.79269 2.64051 1506 2 H 9.06471 18.0426 18.6671 0.00219923 -0.00645791 0.00179794 -2.48668 -1.24253 4.17481 1507 1 O 18.2097 8.69049 24.8943 0.00154818 -0.00445459 0.00436408 5.07624 4.85482 -4.02267 1508 2 H 17.2762 8.43228 0.227656 -0.00119835 -0.00597963 -0.00745872 3.51396 -7.1389 2.46968 1509 2 H 18.2048 9.13564 23.9989 0.0104407 0.00743268 0.0102156 -6.81949 4.21642 2.43768 1510 1 O 19.8855 14.4393 24.2218 -0.000750092 -0.00303485 0.000679661 2.36399 -2.9438 -1.84829 1511 2 H 20.2245 13.5614 24.5598 -0.0032842 -0.00871724 -0.0114643 2.04064 2.93852 4.72344 1512 2 H 20.6315 14.9363 23.7785 -0.000837007 -0.00180794 0.00188345 -2.29437 -3.19245 -7.53705 1513 1 O 23.4954 23.4127 15.4492 -0.00390792 0.00893054 -0.00025202 -7.15329 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-0.00116603 -0.00878367 1.07911 0.250636 2.72769 1525 1 O 1.7236 22.5707 18.135 0.00480598 0.00333208 -0.000447379 -0.769389 7.66611 -2.16611 1526 2 H 1.54829 23.5228 18.3856 0.00675227 0.00262714 0.0035942 2.7116 -1.37406 8.56536 1527 2 H 2.67795 22.3449 18.3306 0.00788895 0.0045304 -0.0139921 -2.86698 -5.82412 3.8393 1528 1 O 19.5481 16.35 1.11282 -0.0052675 0.000598799 -0.00414183 -8.92129 -9.24255 4.01858 1529 2 H 19.6236 15.8566 1.97932 0.0212723 -0.0107892 -0.0129769 10.0146 6.50735 0.79725 1530 2 H 19.5969 15.7005 0.354052 0.0262972 0.0164985 -0.0157171 0.980878 1.99094 2.56084 1531 1 O 19.4157 1.04034 22.0123 0.00973907 -0.00493662 -0.00240258 21.4175 -2.6347 5.50566 1532 2 H 20.0089 0.475277 22.5856 0.0162328 -0.0125618 -0.0166434 2.34529 -1.22563 -3.02732 1533 2 H 19.7818 1.07077 21.0822 -0.0128981 -0.0107257 -0.0115158 0.0830246 6.23525 1.70653 1534 1 O 17.9343 16.8103 21.0838 0.00363249 -0.000824927 -0.00822452 -8.70607 -1.15109 -12.8049 1535 2 H 17.9149 16.0083 21.6807 -0.0105143 -0.00478098 -0.0139689 -0.652602 4.49129 4.28721 1536 2 H 17.5681 16.5664 20.1858 -0.0296058 0.0199646 -0.000348694 1.94617 -2.23918 3.0723 ITEM: TIMESTEP 50010 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.040573 24.875 -0.040573 24.875 -0.040573 24.875 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4356 23.2969 20.828 -0.00365491 -0.00201872 0.0010855 4.0243 -2.73575 -1.26764 2 2 H 18.1615 23.1925 20.1481 -0.00280478 -0.0146124 0.00393779 2.42348 -3.37033 3.34254 3 2 H 17.7933 23.0727 21.7346 -0.0107325 -0.00686731 0.00267651 -4.32016 1.57033 1.93727 4 1 O 2.37261 19.061 19.5009 -0.00599421 -0.00283716 0.000429915 9.56284 11.372 -4.64083 5 2 H 2.5367 19.4445 18.5921 -0.0041639 0.00564695 0.00433558 -7.07128 2.34794 -0.729451 6 2 H 2.36624 19.7976 20.1773 -0.00664005 -0.00922483 0.0073848 -6.69361 0.715489 -0.704673 7 1 O 4.19064 3.10314 0.850151 0.000843055 0.0032392 0.000583802 -5.96728 -0.551958 9.8463 8 2 H 3.49569 2.51236 1.26005 0.0121588 -0.0196307 -0.0133029 2.9116 -4.79337 -5.67153 9 2 H 3.7692 3.67445 0.145889 -0.00479196 -0.00729707 -0.00459166 1.97693 -1.74434 -1.57593 10 1 O 6.68795 23.2913 24.8459 0.00214888 -0.00509906 0.00302325 -3.12666 4.62909 -3.79129 11 2 H 6.61742 22.297 0.0103487 0.00779652 -0.00473152 0.0124919 -0.477678 1.03202 4.86962 12 2 H 7.60676 23.5364 24.5365 0.00606723 -0.00187006 0.0171568 -2.07106 -0.869901 -4.92226 13 1 O 7.65248 2.60407 4.46032 0.000709847 -0.00445131 -0.00460876 6.42413 2.47235 -7.34954 14 2 H 8.51988 2.19224 4.18104 0.0152376 0.00771873 0.0225687 -1.77851 0.895414 1.18015 15 2 H 7.2291 2.04061 5.16973 0.000957104 0.00576757 0.00364215 -0.701323 4.50922 1.7285 16 1 O 17.5384 14.8963 22.8993 -0.00180414 0.00516023 -0.000280953 1.74724 -3.66243 11.1221 17 2 H 18.393 14.7368 23.3934 -0.00219585 0.00473583 0.000268255 1.55746 -1.67749 -2.29616 18 2 H 17.3409 14.1109 22.3127 -0.00821323 -0.000127277 0.00892987 -4.52845e-05 3.29663 -3.32916 19 1 O 14.4083 22.7932 23.1588 0.00293513 -0.000650887 0.00209947 -7.49867 -9.11762 -0.211088 20 2 H 14.7452 21.9952 23.6585 -0.000307235 -0.00820675 -0.00778701 -0.243912 -1.42901 -2.35775 21 2 H 13.5908 22.5414 22.6408 0.0057061 0.00745401 -0.00620514 1.73733 0.0419101 -3.11166 22 1 O 16.951 1.50862 22.1877 -0.00868283 0.00436271 0.00642669 -16.0628 4.05853 -0.900909 23 2 H 16.5574 1.34491 21.2831 -0.0150152 0.0104708 0.00807387 -1.36028 0.488507 0.279025 24 2 H 17.9455 1.41538 22.1402 -0.00730672 0.02479 -0.00554861 -2.81595 -5.22796 1.80066 25 1 O 1.36688 3.5374 0.121168 -0.00956664 0.000141981 -0.0033537 5.02619 8.23569 12.7002 26 2 H 0.694813 3.1671 24.3954 0.0136344 -0.00829927 -0.0227462 6.09101 -3.08185 0.556212 27 2 H 1.48899 4.51479 24.8641 -0.0112678 0.000111327 -0.00474491 1.00208 -0.406771 -3.80813 28 1 O 6.35449 14.0769 3.95033 -0.00359918 -0.00220048 0.00576903 5.99524 4.85143 -3.10361 29 2 H 6.89428 14.1782 3.11464 0.00515477 -0.0250009 0.00867428 -1.41352 -3.5996 -0.0655815 30 2 H 5.73976 14.8597 4.04698 -0.0074175 -0.00153476 -0.024064 0.820857 -1.7685 -3.27367 31 1 O 8.66208 1.53096 21.4467 -0.00216093 -0.00734734 0.00311329 11.9559 8.72318 4.37628 32 2 H 9.10145 1.53057 20.5484 -0.0148259 -0.0158656 -0.00303713 -7.90978 -6.48506 -3.20481 33 2 H 7.68167 1.69529 21.3381 0.000984956 0.0210888 0.017586 1.51165 -5.51228 7.23911 34 1 O 8.06341 8.55628 6.29226 -0.000513376 0.00497474 -0.00126639 5.02633 0.570935 6.71404 35 2 H 8.91353 9.0382 6.50452 -7.7781e-05 0.00143173 0.00510085 -0.438837 3.76376 -5.6998 36 2 H 7.35226 9.22055 6.06202 0.00559089 0.00765187 -0.0124289 -2.23981 -3.55475 -0.211833 37 1 O 7.24844 9.02107 23.7391 0.000897833 0.00871927 0.000507262 4.36951 -10.0696 1.62525 38 2 H 6.84949 8.4576 24.4625 0.0042419 -0.00799628 -0.0106216 -3.65802 6.17713 1.83311 39 2 H 8.20896 9.20288 23.9496 0.00729188 -0.0130693 -0.00990533 -0.285526 -3.08049 -2.42919 40 1 O 17.3183 0.660253 15.4983 1.49971e-05 -0.00395271 -0.0052006 -3.06899 1.25994 3.07506 41 2 H 17.5529 0.250098 14.6169 0.0189913 -0.00566436 0.000645841 -0.21576 -1.59076 2.06485 42 2 H 18.153 0.813477 16.0273 -0.0122592 -0.0121316 0.0165289 -2.11696 -0.389593 0.200603 43 1 O 19.7597 1.7459 2.97291 -0.000983678 0.000432359 -0.00341989 1.97211 1.72749 0.262961 44 2 H 18.985 1.92857 2.36753 0.00112669 -0.00473484 -0.00768943 0.0697031 1.55736 0.741147 45 2 H 19.8608 0.758698 3.09622 -0.00231968 0.00153116 0.00653972 -0.286339 0.0647235 -2.11224 46 1 O 23.834 1.55871 6.18802 -0.000463508 -0.0114278 -0.00329411 5.1656 0.0772719 -4.04704 47 2 H 24.0917 1.072 5.35335 0.0184949 0.000289349 -0.00430877 -4.59264 -2.97662 1.42005 48 2 H 22.9157 1.94013 6.0814 -0.00166004 -0.0176606 -0.0153986 0.380776 -0.116248 3.1772 49 1 O 22.4405 8.79406 12.4121 -0.00343575 -0.00262998 -0.00168282 -14.6945 -2.42923 -2.94588 50 2 H 22.4395 7.80047 12.2991 -0.0182697 -0.00556764 0.0241485 -0.0682289 2.1907 -1.58904 51 2 H 21.5213 9.10268 12.6566 0.0102733 0.0129084 0.0301014 4.26298 1.89383 2.4894 52 1 O 2.55608 3.89444 22.1762 -0.00405274 0.00505989 -0.00546924 3.52463 0.740492 4.05811 53 2 H 2.44656 2.96235 22.5214 -0.00472392 0.0075989 0.0011834 -0.610887 0.156214 -0.103869 54 2 H 2.75873 3.86565 21.1973 -0.00780245 -0.00191987 -0.00604562 2.20555 0.112996 0.832124 55 1 O 5.01704 9.29364 4.37272 0.0024442 -0.0010994 -0.00205431 8.46066 -2.60426 -13.03 56 2 H 5.71195 9.74923 3.81634 0.0157079 -0.0113952 0.00606891 -0.380992 1.90906 1.26436 57 2 H 4.51335 8.64021 3.80763 0.00426812 0.00106789 -0.00618687 -0.0689179 2.5861 -3.33418 58 1 O 11.3368 10.7355 8.79064 -0.00109747 -0.0061472 0.00254504 9.20962 -5.03904 -13.1434 59 2 H 11.5552 9.87092 9.24318 -0.0138228 -0.0107507 -0.000146716 -8.37202 0.247496 3.50959 60 2 H 10.7861 10.5553 7.97562 0.00895807 0.00331481 -0.00635187 -1.31317 0.836072 1.00919 61 1 O 6.39786 13.8449 20.3273 -0.00238619 0.00104497 -0.00245489 -0.515378 7.07202 4.68883 62 2 H 6.36906 14.1576 21.2767 -0.00225549 -0.010543 0.00135906 2.07136 -3.14563 1.14987 63 2 H 7.16565 13.2157 20.2067 -0.00312629 0.0015817 -0.00996203 -3.40256 -2.88905 -2.49662 64 1 O 20.2453 24.034 3.32725 -0.00636157 -0.00428707 0.00317524 -12.3471 3.24373 4.1987 65 2 H 20.2743 24.1155 4.3235 -0.0159532 -0.00874834 0.00382052 -0.9755 -1.65765 0.138966 66 2 H 19.413 23.5503 3.05646 -0.0114104 0.0106073 -0.00789558 -0.229729 1.75336 -0.851208 67 1 O 20.8667 8.37778 24.7367 -0.00489162 0.00111959 0.00426476 1.72685 9.58955 7.25321 68 2 H 21.2707 8.70319 0.676067 4.60999e-06 -0.00242854 0.00330636 -1.36796 -0.636068 1.50707 69 2 H 19.8696 8.40377 24.8082 -0.00444819 -0.0202953 0.018087 1.49794 -3.42137 -0.796856 70 1 O 4.44709 5.14769 2.65313 0.000436181 0.00194489 -0.00337886 -0.509187 -0.318278 11.7249 71 2 H 3.56005 5.58301 2.49935 -0.00205078 -0.000294756 0.00454739 2.21606 2.78898 -3.02337 72 2 H 4.51336 4.32012 2.09569 -0.00129391 0.00370298 -0.00619642 1.72422 2.67758 -2.97133 73 1 O 23.979 8.78143 2.36908 -0.00366731 0.00267917 0.00106504 0.609929 -3.3807 -1.16704 74 2 H 23.9975 7.92358 2.88265 -0.000229212 0.001422 -0.0011588 4.378 -0.600979 -0.99065 75 2 H 24.1482 9.54598 2.99105 -0.0104846 0.00204795 0.00369818 -0.968863 -0.396848 0.199002 76 1 O 10.1185 14.4674 13.7662 0.00270143 -0.00506678 0.00178721 -2.6836 -6.50713 2.51548 77 2 H 9.34326 14.591 13.1467 -0.00134017 -0.00133384 0.00757622 5.34387 6.6767 -5.04287 78 2 H 10.0064 15.061 14.5631 0.00728719 -0.0107358 0.00666269 0.248239 0.99621 -1.07792 79 1 O 17.2924 9.6521 6.39214 -0.00119494 0.0107377 8.80795e-05 5.89582 8.67037 3.98538 80 2 H 17.5098 10.0944 7.26229 -0.0376983 -6.36472e-05 0.014653 -5.53337 -0.769044 -2.22373 81 2 H 17.6734 8.72753 6.38387 -0.0134209 0.00561054 0.010351 -2.65684 0.0578052 -1.18237 82 1 O 9.58094 14.2024 23.7924 0.00534886 -0.00424499 0.00308159 2.07611 -0.689709 -6.0637 83 2 H 9.51135 14.5852 22.8712 -0.00517504 0.00616181 0.00820095 2.14345 2.59497 1.21803 84 2 H 9.50153 14.9375 24.4657 0.0182859 -0.0111833 0.0121764 0.878191 -2.15784 0.929006 85 1 O 9.88186 10.7283 5.97349 -0.00166852 0.00190377 -0.00353388 0.542982 -1.69162 -0.607596 86 2 H 10.6145 10.3189 5.42966 -0.018183 -0.000850039 -0.0237266 -0.622939 0.0401854 2.03654 87 2 H 9.35269 11.3552 5.40169 -0.0253478 -0.00874169 0.00669056 2.06661 0.88063 2.46607 88 1 O 17.4413 2.57927 1.41215 0.0026906 -0.0060662 0.00504661 6.76174 1.09983 11.608 89 2 H 16.8042 3.34226 1.52138 0.00803034 -0.000271915 -0.00426255 -5.74909 -4.55981 -6.44456 90 2 H 17.0124 1.73735 1.73947 -0.00137552 0.00179055 0.0200428 0.92373 -2.94919 -8.67829 91 1 O 21.3749 9.37843 2.53756 0.00340626 0.00211837 0.00103537 -8.30702 -7.45906 -3.18564 92 2 H 22.3445 9.13576 2.5061 -0.0010103 -0.0165783 0.00858513 -0.571192 3.50226 0.74057 93 2 H 20.888 8.73047 3.12325 -0.00915857 0.0268174 0.0179509 2.7529 -0.909974 -2.32212 94 1 O 7.66138 11.3099 19.4188 0.000563098 0.00428939 0.00400449 -2.21208 4.43096 4.48408 95 2 H 7.16218 11.0068 20.2306 -0.00523261 -0.00385973 -0.00260329 0.1661 -1.69947 -0.712191 96 2 H 7.02483 11.41 18.6541 0.00860716 -0.00339604 -0.00369495 1.15416 -1.50906 -0.433791 97 1 O 0.80007 17.0988 20.4035 0.00527114 -0.00179867 0.00373265 -7.4071 -2.54121 2.08835 98 2 H 24.7275 17.2292 20.3222 0.004816 -0.00206657 0.00873892 -0.0788576 -0.21229 -3.74923 99 2 H 1.27416 17.8249 19.9055 0.00252034 -0.00538037 -0.00413241 1.28684 1.06808 4.01732 100 1 O 9.67094 15.97 16.2876 -0.00527399 0.00330394 0.00131194 -0.286598 -4.88722 -1.44492 101 2 H 10.6579 16.1156 16.3554 -0.00612208 0.00636728 0.00717764 -0.210417 1.81108 -3.62676 102 2 H 9.43946 15.074 16.6666 -0.00480874 0.00279482 0.000400876 3.32442 -0.951521 0.386453 103 1 O 1.47912 10.5169 17.966 -0.00422595 -0.00638956 0.00149641 5.72461 1.62843 -12.3475 104 2 H 2.38634 10.9247 17.8629 0.00104593 -0.0113265 0.0286911 -3.2431 5.50746 7.61634 105 2 H 0.780773 11.2219 17.8426 0.00395949 0.00323363 0.0100732 -4.13027 -4.22918 4.59186 106 1 O 3.2568 16.8403 23.1939 0.00298306 -0.000728746 0.00161585 -6.01024 -15.3633 1.74796 107 2 H 2.51299 16.9407 23.8547 0.00343506 -0.00368357 0.00258257 -0.285524 3.09191 -0.457844 108 2 H 2.99805 16.168 22.5004 -0.00513013 0.0163954 -0.011958 -2.44331 0.165465 1.68705 109 1 O 19.4937 9.84034 10.4772 0.00383657 0.00223254 0.000241292 5.7321 1.70126 4.43717 110 2 H 18.9301 9.54768 11.2497 0.00492515 -0.00196708 -0.000547038 -1.84686 3.13914 -0.260348 111 2 H 19.6924 9.05367 9.89273 -0.00196423 0.0065351 -0.00752507 -2.80014 -0.851414 0.980336 112 1 O 13.4404 13.5631 16.9372 -0.00239285 0.0063574 0.004888 4.56942 -1.95184 2.68379 113 2 H 13.5584 12.6855 17.4018 0.0179798 0.00666867 0.0003363 -2.35468 1.35641 1.34677 114 2 H 13.3404 14.2895 17.6171 0.0161058 0.00529412 0.00876569 -1.4348 2.01772 -3.66152 115 1 O 17.0141 9.4378 3.72568 0.000897646 0.000518529 -0.00407643 -1.23286 -4.18616 -7.02371 116 2 H 17.6461 9.60364 2.96868 0.00303775 0.00259068 -0.00183199 0.796317 10.1915 2.65376 117 2 H 17.3861 9.83644 4.56393 0.0104029 -0.0235589 0.00315123 -7.12612 -3.63959 2.19286 118 1 O 21.3845 10.6447 23.1127 -0.000138752 0.00699985 -0.00327424 4.70566 -2.08341 -3.39107 119 2 H 21.2312 9.85485 23.7066 -0.0168953 0.0248474 0.0161367 -0.356487 1.94079 -1.60711 120 2 H 21.2425 10.3776 22.1596 0.013942 -0.0184018 0.00173516 -2.35535 -0.173257 2.40267 121 1 O 22.9627 14.8977 4.36676 0.00162855 0.0117769 -0.00155081 -1.78667 -2.87431 1.05995 122 2 H 23.2186 14.2086 5.04477 -0.00315929 -0.00210508 -0.0138214 1.45006 3.61972 2.01821 123 2 H 23.6661 14.9448 3.65755 0.00851102 0.0289904 0.00641895 0.672093 -0.516518 2.22324 124 1 O 17.4635 10.2518 22.7625 0.00386169 0.0016443 -0.00129446 0.351992 1.12615 -9.00872 125 2 H 16.6298 10.7662 22.9631 -0.0109031 -0.0256573 0.0074216 2.5381 -0.0822761 -2.26358 126 2 H 17.3622 9.78148 21.8859 0.00672542 -0.00883802 0.00400685 1.565 -3.50761 1.59143 127 1 O 2.58081 14.016 24.3017 0.00396789 0.00424953 -0.00429792 -1.5283 -1.22857 -7.7291 128 2 H 2.44944 14.6761 0.125792 -0.00179767 0.000836545 -0.00226908 2.83391 -1.58271 1.19949 129 2 H 2.16778 14.3694 23.4623 -0.00235098 0.00157737 -0.00231961 0.20389 2.96564 0.808105 130 1 O 8.47883 17.035 23.9815 -0.00349021 0.00181492 0.00756265 -4.23648 -4.16843 -1.86745 131 2 H 9.1953 17.1424 24.6708 -0.0076534 -0.0124712 0.0141449 0.699759 3.81632 -2.70394 132 2 H 8.89446 16.8026 23.1021 0.00296318 0.03621 0.00154542 -1.39044 3.15169 1.91905 133 1 O 16.1745 6.60634 21.3422 -0.00225819 0.00117627 0.00174987 -6.64288 0.148298 -14.2626 134 2 H 15.1867 6.75465 21.2946 -0.00345383 -0.00948541 -0.00736355 1.00257 8.12806 5.41439 135 2 H 16.3654 5.81849 21.9278 0.000152144 -0.0044057 -0.00653394 -2.1707 0.862928 0.365898 136 1 O 13.2133 5.51048 17.2616 0.00080799 -0.00159607 0.00750392 1.16676 -1.79913 2.19837 137 2 H 13.1052 6.23328 17.9441 0.0331086 0.00406435 0.0066393 -0.713364 -0.405097 -3.49479 138 2 H 12.3161 5.25607 16.9005 -0.0141593 0.0113158 0.035563 3.14711 0.574258 -0.0875024 139 1 O 18.1218 18.5409 1.66569 0.00590686 0.00260433 0.00023638 10.4492 0.225757 2.36517 140 2 H 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19.4562 -0.00285229 -0.000830635 0.00953103 -1.66595 -1.56632 2.23001 1506 2 H 9.06639 18.0359 18.6697 0.00115803 -0.00690103 0.00348894 -2.53101 -0.889408 3.97176 1507 1 O 18.2113 8.6861 24.8986 0.00168079 -0.0043223 0.00425812 5.0534 5.29583 -4.11315 1508 2 H 17.2757 8.42482 0.220723 0.000259297 -0.00897777 -0.00644378 3.50972 -7.30365 2.42397 1509 2 H 18.2138 9.14395 24.0096 0.00756224 0.00909145 0.0111839 -7.05417 3.77222 2.22322 1510 1 O 19.8848 14.4363 24.2224 -0.000673678 -0.00310177 0.000623147 3.48543 -2.1513 -2.4787 1511 2 H 20.2216 13.5533 24.5493 -0.00247931 -0.00754425 -0.00946492 1.83898 2.71722 4.91513 1512 2 H 20.6302 14.9339 23.7788 -0.00177459 -0.00317306 -0.00130639 -2.22264 -3.38401 -7.8329 1513 1 O 23.4914 23.4216 15.449 -0.00409266 0.0090038 -0.000257312 -6.94537 2.51953 -0.0763809 1514 2 H 23.7217 24.3505 15.159 -0.000553037 0.016874 0.0277753 4.04059 -2.87597 1.02971 1515 2 H 23.2877 23.4189 16.428 -0.00262209 -0.0200494 -2.98714e-05 1.10545 0.238183 -1.7787 1516 1 O 12.3057 21.236 20.7164 -0.000516885 -0.00207805 -0.000953329 -0.617199 6.04301 4.82488 1517 2 H 13.0097 20.5395 20.5777 -0.0235359 -0.024663 -0.00450135 -0.296502 3.43196 2.04962 1518 2 H 12.4573 21.9941 20.0822 0.031818 0.00182892 0.0114198 -1.0015 -4.67088 -1.33034 1519 1 O 24.0187 0.0315313 3.79839 -0.00434032 -0.000205069 -0.00267706 1.60979 16.5626 6.37704 1520 2 H 23.3836 0.681251 3.38058 0.00119756 0.00453562 -0.00374219 -0.983791 -3.74603 -5.04236 1521 2 H 23.7077 24.014 3.6178 0.00519057 0.00161725 -0.0284945 7.7717 0.127374 2.17604 1522 1 O 11.421 16.785 0.348184 -0.00184543 0.00251466 0.0027088 -6.38955 8.64332 0.796155 1523 2 H 10.7496 17.0858 1.02554 -0.0104626 0.0120267 -0.0100222 2.89385 -1.90566 3.22157 1524 2 H 11.9365 17.5751 0.0162745 -0.00294883 -0.00106157 -0.00754869 1.50664 0.253227 3.22677 1525 1 O 1.72841 22.5741 18.1346 0.00477941 0.00353248 -0.000506151 -1.29843 7.63414 -2.32517 1526 2 H 1.55562 23.5251 18.3909 0.00791717 0.00204154 0.00709182 2.8978 -1.44867 8.28489 1527 2 H 2.68525 22.3482 18.3174 0.00670145 0.00209101 -0.0122714 -2.85826 -5.93132 4.45799 1528 1 O 19.5427 16.3505 1.10874 -0.00545857 0.000337404 -0.00403612 -5.65077 -10.7522 4.09674 1529 2 H 19.647 15.8472 1.96652 0.0250567 -0.00781346 -0.012569 8.20904 7.83526 1.17412 1530 2 H 19.6234 15.7174 0.338879 0.0262721 0.0172303 -0.0146109 -1.11404 1.52708 2.77635 1531 1 O 19.4257 1.03539 22.0099 0.0102586 -0.00499323 -0.00226022 18.2385 -1.65704 5.39967 1532 2 H 20.0256 0.462474 22.5683 0.0170925 -0.0130229 -0.0178561 1.78918 -0.989695 -2.80777 1533 2 H 19.7689 1.06135 21.071 -0.0127926 -0.00816668 -0.0107805 0.431133 6.09939 1.8419 1534 1 O 17.9378 16.8095 21.0754 0.00338877 -0.000851145 -0.00855311 -9.96019 -0.847692 -12.2622 1535 2 H 17.9043 16.0044 21.6676 -0.0106109 -0.00296186 -0.0121959 0.192165 4.27574 4.26167 1536 2 H 17.5389 16.5859 20.186 -0.028651 0.0189375 0.000810927 2.66812 -2.71896 2.51506 ITEM: TIMESTEP 50011 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0406112 24.875 -0.0406112 24.875 -0.0406112 24.875 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4321 23.2949 20.8291 -0.003553 -0.00209456 0.00105413 3.79527 -3.04931 -1.13897 2 2 H 18.1592 23.1772 20.1528 -0.00183823 -0.015927 0.00532309 2.23473 -2.95701 3.33025 3 2 H 17.7817 23.0662 21.7377 -0.0124793 -0.00616649 0.00345532 -4.09126 1.80935 1.81395 4 1 O 2.36671 19.0583 19.5013 -0.00574328 -0.00253747 0.00031723 9.66911 11.5674 -3.97978 5 2 H 2.53104 19.4506 18.5963 -0.00703422 0.0065052 0.00400722 -6.75647 1.78474 -0.854557 6 2 H 2.35818 19.7885 20.1846 -0.00930173 -0.00886355 0.00702705 -6.12779 1.02931 -1.02228 7 1 O 4.19138 3.10634 0.850828 0.000673291 0.00321186 0.000834654 -7.02139 -1.56197 9.33364 8 2 H 3.50843 2.4917 1.24553 0.0134892 -0.0214836 -0.0155783 3.49296 -4.12547 -5.2858 9 2 H 3.76479 3.66677 0.140933 -0.0039396 -0.00793277 -0.00518628 2.13196 -1.31529 -1.28698 10 1 O 6.69005 23.2862 24.8489 0.00206954 -0.00497984 0.00292148 -2.95531 4.5245 -4.01311 11 2 H 6.6251 22.2925 0.0238138 0.00760707 -0.00427219 0.0145158 -0.43859 1.18321 4.87618 12 2 H 7.61238 23.5344 24.5527 0.00524515 -0.00222049 0.0150781 -1.89253 -0.817701 -5.10058 13 1 O 7.65326 2.59963 4.4556 0.00087876 -0.0043868 -0.00478449 6.48859 2.49226 -6.05733 14 2 H 8.53474 2.20011 4.20383 0.0144112 0.00803096 0.0228852 -2.21006 0.605499 0.334839 15 2 H 7.2299 2.04728 5.17371 0.000611049 0.00759793 0.00425574 -0.96644 4.30714 1.22626 16 1 O 17.5366 14.9014 22.8992 -0.00176243 0.00506168 6.71307e-06 1.45508 -3.91056 10.8793 17 2 H 18.3912 14.7411 23.3932 -0.00155659 0.00406814 -0.000674439 1.52356 -1.54163 -2.24599 18 2 H 17.3327 14.1114 22.321 -0.00813112 0.00121688 0.00748935 0.399304 3.17976 -3.61541 19 1 O 14.4112 22.7924 23.161 0.0027289 -0.000904198 0.00208445 -8.29331 -10.2499 -0.952614 20 2 H 14.7449 21.9867 23.6503 -0.000370659 -0.00874232 -0.00872203 -0.0615354 -1.14779 -2.14385 21 2 H 13.5969 22.5488 22.634 0.00643244 0.00741009 -0.0074638 1.75975 -0.256801 -2.94997 22 1 O 16.9421 1.513 22.1941 -0.00907368 0.00447898 0.00639438 -13.7666 4.80206 -1.61559 23 2 H 16.5421 1.35545 21.2912 -0.0154887 0.0105973 0.00817008 -0.914612 0.11619 0.180944 24 2 H 17.9377 1.43905 22.1351 -0.00837399 0.0223939 -0.00474091 -2.32305 -6.32778 2.09338 25 1 O 1.35735 3.53762 0.117942 -0.00942404 0.000352259 -0.0030398 5.94635 7.84442 11.3285 26 2 H 0.709676 3.15813 24.3729 0.0159284 -0.00945812 -0.0222183 4.95585 -2.49795 1.99749 27 2 H 1.47789 4.51479 24.8586 -0.0108251 -4.67855e-05 -0.00621446 1.1356 -0.355086 -3.27029 28 1 O 6.35095 14.0748 3.95603 -0.00345751 -0.00207572 0.00566256 4.86463 4.70529 -5.07892 29 2 H 6.89912 14.1524 3.12328 0.00461563 -0.0263635 0.00873 -1.18643 -2.9542 0.330182 30 2 H 5.73249 14.8578 4.02221 -0.00688011 -0.00218684 -0.0251829 1.77167 -1.37266 -2.10655 31 1 O 8.66006 1.52369 21.4499 -0.00182965 -0.00710732 0.00321871 13.3938 9.68454 3.66376 32 2 H 9.08497 1.51333 20.5447 -0.0181473 -0.018586 -0.00425125 -8.08689 -6.61513 -2.64364 33 2 H 7.68295 1.7152 21.3573 0.00156277 0.0185954 0.0204122 1.27192 -6.51077 6.36992 34 1 O 8.06295 8.56125 6.29106 -0.000393666 0.00498732 -0.00109278 4.13215 0.355807 6.57138 35 2 H 8.91335 9.04041 6.50842 -0.000210113 0.00292803 0.00275293 -0.198722 3.44497 -5.61509 36 2 H 7.35737 9.22745 6.04952 0.0046658 0.00621719 -0.0124861 -2.21986 -3.3611 -0.0586605 37 1 O 7.24938 9.02965 23.7396 0.00103383 0.00843486 0.000536971 6.02489 -11.7426 0.643171 38 2 H 6.85295 8.45087 24.4523 0.00270518 -0.00532728 -0.00967185 -3.74799 6.68603 2.74767 39 2 H 8.21618 9.18916 23.9393 0.00707432 -0.0141518 -0.0107177 -0.765907 -2.12934 -1.48056 40 1 O 17.3183 0.65628 15.4931 -6.16998e-05 -0.003916 -0.00511218 -2.79655 1.57488 3.72412 41 2 H 17.5719 0.244066 14.618 0.0187694 -0.00634726 0.00149101 -0.861691 -1.69702 2.007 42 2 H 18.1403 0.801228 16.0439 -0.0130798 -0.0123114 0.016518 -1.83114 -0.471442 -0.260321 43 1 O 19.7588 1.74632 2.96947 -0.000926069 0.000477221 -0.00340863 2.44043 1.70033 0.622257 44 2 H 18.9862 1.92413 2.35996 0.00114953 -0.0040611 -0.0073655 0.0398309 1.69092 0.822987 45 2 H 19.8585 0.760207 3.10229 -0.00242012 0.00153885 0.00561975 -0.196563 -0.0283431 -2.3232 46 1 O 23.8336 1.54725 6.18466 -0.000324084 -0.0114224 -0.00340387 5.5002 0.418519 -4.32382 47 2 H 24.1093 1.07163 5.34931 0.01647 -0.00105593 -0.00379473 -5.17183 -3.50526 1.05856 48 2 H 22.9142 1.92241 6.06664 -0.00152366 -0.0176786 -0.0140089 0.27703 0.0370585 3.52512 49 1 O 22.4369 8.79139 12.4104 -0.00382123 -0.00268134 -0.00173448 -14.7609 -1.48013 -0.992467 50 2 H 22.4212 7.79534 12.3229 -0.0181924 -0.00466982 0.023296 0.448934 2.13758 -2.52926 51 2 H 21.5324 9.11597 12.6872 0.0120427 0.013544 0.0309504 4.25775 1.16256 1.58772 52 1 O 2.55204 3.89949 22.1708 -0.00396769 0.00507579 -0.00536164 3.00766 0.439476 4.20903 53 2 H 2.44167 2.96995 22.5226 -0.00493382 0.00763834 0.00110417 -0.398353 0.0304232 -0.278368 54 2 H 2.75136 3.86373 21.1915 -0.00682149 -0.00182753 -0.0056913 2.5243 0.332753 0.877693 55 1 O 5.01957 9.2925 4.37047 0.00266698 -0.00118035 -0.00238975 8.55897 -3.57825 -12.6078 56 2 H 5.72756 9.73822 3.82265 0.0154968 -0.0105517 0.00656048 -0.643288 2.16045 1.1014 57 2 H 4.51758 8.6418 3.80073 0.00419416 0.00222096 -0.00760956 -0.289299 2.96909 -3.51779 58 1 O 11.3359 10.7293 8.793 -0.000847893 -0.00628515 0.0022027 9.88469 -5.4674 -13.0548 59 2 H 11.5397 9.86021 9.24375 -0.0173766 -0.0105902 0.00130603 -8.74479 0.530668 3.49 60 2 H 10.7948 10.5588 7.96946 0.00839586 0.00362894 -0.00592734 -1.3996 0.675965 1.03906 61 1 O 6.39545 13.8461 20.3249 -0.00239322 0.00123029 -0.00232859 -0.00530617 7.09249 4.98751 62 2 H 6.36722 14.1464 21.2783 -0.00139533 -0.0118507 0.00180915 2.07399 -3.15038 1.01815 63 2 H 7.1618 13.2166 20.1962 -0.00457874 0.000354994 -0.0110012 -3.59417 -3.02209 -2.50567 64 1 O 20.2388 24.0298 3.33046 -0.00667897 -0.00419831 0.0032813 -11.8812 3.57446 3.89065 65 2 H 20.2581 24.1065 4.32733 -0.0163668 -0.00942104 0.00386737 -1.01015 -1.57962 0.0850578 66 2 H 19.4016 23.5614 3.04835 -0.011419 0.0112181 -0.00822928 0.193216 1.18448 -0.753097 67 1 O 20.8619 8.37902 24.7411 -0.00484567 0.00135493 0.00445135 1.8215 8.39993 6.9859 68 2 H 21.2705 8.70062 0.67965 -0.000529078 -0.00267811 0.00390408 -1.20343 -0.565333 1.37133 69 2 H 19.8655 8.38275 24.8261 -0.00379263 -0.0215424 0.0176631 1.66262 -2.57832 -1.25377 70 1 O 4.4475 5.14961 2.64987 0.000426856 0.00194354 -0.00307254 -0.20696 0.201512 11.7244 71 2 H 3.55843 5.58327 2.50324 -0.00115801 0.000853889 0.00327741 2.08634 2.74548 -3.09759 72 2 H 4.5124 4.32435 2.08884 -0.000585299 0.00479595 -0.00737615 1.69053 2.58686 -2.71003 73 1 O 23.9754 8.78405 2.37009 -0.00364578 0.00258528 0.00103671 1.0625 -3.81846 -1.00666 74 2 H 23.9982 7.92487 2.88125 0.00159581 0.00119224 -0.00155103 4.41531 -0.50664 -0.898661 75 2 H 24.1375 9.54794 2.99476 -0.0108366 0.00187704 0.00376552 -0.722701 -0.427503 0.12383 76 1 O 10.1212 14.4623 13.768 0.00263411 -0.00523762 0.00185455 -2.48353 -6.52275 2.62221 77 2 H 9.34302 14.591 13.1533 0.000875377 0.00143205 0.00548623 5.33154 6.65032 -5.03036 78 2 H 10.0137 15.0505 14.5695 0.00735822 -0.0103248 0.00622294 0.0907777 0.988514 -1.04383 79 1 O 17.2913 9.66294 6.39226 -0.00105516 0.0109371 0.000205529 4.80267 6.50638 4.996 80 2 H 17.4709 10.0941 7.27647 -0.0395684 -0.000225154 0.0134477 -3.46028 -0.00908864 -3.59012 81 2 H 17.6594 8.73314 6.39395 -0.0143876 0.00568023 0.00972852 -1.99519 0.275502 -1.82121 82 1 O 9.58631 14.1981 23.7955 0.00539845 -0.00425893 0.00292366 1.67862 -0.346729 -6.036 83 2 H 9.50661 14.5919 22.8797 -0.0042817 0.00721224 0.00870406 2.1631 2.4634 1.20239 84 2 H 9.51999 14.9259 24.4782 0.0186711 -0.0120755 0.0125318 0.969875 -2.13563 0.778074 85 1 O 9.88019 10.7301 5.96993 -0.00167001 0.00184914 -0.00354727 -0.645127 -2.49933 -0.391895 86 2 H 10.5961 10.3181 5.40634 -0.0182527 -0.000729145 -0.022748 0.295184 0.542672 2.68918 87 2 H 9.32776 11.3466 5.40887 -0.024354 -0.00832205 0.00759381 2.73264 1.14513 1.88296 88 1 O 17.4441 2.57319 1.41731 0.00287051 -0.00602247 0.00534801 6.97801 2.28705 11.406 89 2 H 16.8111 3.34101 1.51575 0.0056223 -0.00219856 -0.00689614 -5.85673 -4.72293 -6.24254 90 2 H 17.0112 1.73849 1.75768 -0.00104455 0.000468352 0.0163631 0.671538 -3.42214 -9.05999 91 1 O 21.3782 9.38044 2.53852 0.00317866 0.00192735 0.000957066 -9.12265 -7.16375 -2.80992 92 2 H 22.3434 9.1199 2.51481 -0.00119154 -0.0150287 0.00879003 -0.301589 3.97128 0.242853 93 2 H 20.8794 8.75709 3.14069 -0.00798056 0.0262504 0.0169283 2.92697 -1.83362 -2.61303 94 1 O 7.6619 11.3142 19.4229 0.000502386 0.00440305 0.00412023 -2.43492 4.23093 4.33905 95 2 H 7.15696 11.0025 20.2278 -0.00514004 -0.00450057 -0.00287282 0.282223 -1.38646 -0.585301 96 2 H 7.03366 11.4063 18.6504 0.00908565 -0.00399023 -0.00385095 1.14744 -1.35231 -0.316218 97 1 O 0.805209 17.097 20.4073 0.0050723 -0.00185631 0.00378935 -7.83644 -1.85404 2.22125 98 2 H 24.7323 17.2271 20.3301 0.00476558 -0.00217664 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20.1817 21.29 21.9377 0.0143374 -0.00475644 0.0164368 -1.33472 4.38028 2.31478 1488 2 H 20.4518 22.1321 20.5649 -0.0135589 -0.017599 0.00308176 -3.96757 4.25068 3.70563 1489 1 O 4.24381 21.5995 18.9807 -0.00389997 -0.00261722 0.00161567 -0.715399 9.30824 -9.40447 1490 2 H 5.17895 21.5633 18.6283 -0.0105966 -0.0148914 -0.014918 -0.378562 1.81194 1.62803 1491 2 H 4.13288 20.9163 19.7025 0.00146282 0.00255073 0.00732235 0.968873 2.9215 1.46547 1492 1 O 1.65221 24.6446 0.0918793 0.00468053 0.00521531 0.00570177 -1.2502 -5.29727 -5.597 1493 2 H 2.22174 24.7336 0.909016 0.0123997 0.00578901 0.000245766 3.20186 6.72446 -3.69376 1494 2 H 0.82266 0.27638 0.202543 0.00166038 -0.00163862 0.0167817 -3.79016 -7.37455 2.5995 1495 1 O 12.4147 16.3454 15.6808 -0.00139522 0.000583635 0.00289767 -4.51157 4.96979 -4.50164 1496 2 H 12.0871 16.7081 14.8083 -0.0106471 0.00365508 0.0076453 1.7767 1.08765 -0.398606 1497 2 H 13.0265 17.0101 16.1095 0.0086805 -0.00388109 -0.00454746 -1.87686 0.0443385 1.38717 1498 1 O 3.66919 17.0736 18.2848 0.00316897 -0.00273904 0.00422176 5.78461 -14.8968 13.2144 1499 2 H 3.27057 17.8203 18.8173 0.019951 -0.00352528 0.0179401 -3.18195 -0.177287 -5.04639 1500 2 H 4.41914 17.4266 17.7254 0.00607088 -0.00780312 0.00490582 -7.46299 0.12801 -8.7915 1501 1 O 10.9191 4.41254 16.0349 -0.000260073 0.00109634 -0.00152723 -0.896236 -4.79786 2.37832 1502 2 H 10.139 3.99998 16.5053 -0.0010701 -0.00799231 -0.0108454 -0.644224 0.597073 -0.929174 1503 2 H 10.5901 5.07208 15.3591 0.000891441 0.0138606 0.0103828 0.928146 1.03781 2.08529 1504 1 O 9.62654 18.6464 19.2268 0.000554775 -0.00064127 -0.00270106 4.07425 -0.0633177 -2.22702 1505 2 H 10.4854 18.1937 19.4662 -0.00351421 -0.00143319 0.0103651 -1.52203 -1.3365 1.7844 1506 2 H 9.06702 18.0288 18.6741 9.84636e-05 -0.00718992 0.00509285 -2.57462 -0.499462 3.75454 1507 1 O 18.213 8.68184 24.9029 0.00181042 -0.00418041 0.00415003 4.84814 5.58567 -4.18358 1508 2 H 17.2767 8.41431 0.214745 0.0017238 -0.0120194 -0.00546115 3.54635 -7.34715 2.31335 1509 2 H 18.22 9.15381 24.0213 0.00459234 0.0105592 0.0120738 -7.25856 3.29568 2.05917 1510 1 O 19.8842 14.4331 24.2231 -0.000567511 -0.00314963 0.000547405 4.63842 -1.48726 -3.31812 1511 2 H 20.2195 13.5463 24.5409 -0.00175139 -0.00645524 -0.00739694 1.6693 2.53315 5.05287 1512 2 H 20.628 14.93 23.7759 -0.00268418 -0.00461772 -0.00457964 -2.1591 -3.57514 -7.93748 1513 1 O 23.4872 23.4307 15.4487 -0.00427081 0.0090633 -0.000256546 -6.64957 1.96754 0.136747 1514 2 H 23.722 24.3669 15.187 0.00117882 0.0156024 0.0280407 4.304 -3.25841 0.23693 1515 2 H 23.2854 23.3989 16.4276 -0.00213635 -0.0198178 -0.00075207 1.23607 0.886172 -1.70094 1516 1 O 12.3051 21.234 20.7156 -0.000540185 -0.00192915 -0.000822672 -1.16103 5.35863 5.17392 1517 2 H 12.9861 20.5155 20.5737 -0.0234711 -0.0231436 -0.00357969 0.619166 3.89977 2.39307 1518 2 H 12.4889 21.995 20.0934 0.0311957 -4.39206e-05 0.0108284 -2.01116 -4.35351 -1.52388 1519 1 O 24.0144 0.0315048 3.79577 -0.00429099 0.000240323 -0.0025239 2.19318 17.5005 5.35484 1520 2 H 23.3847 0.684973 3.37576 0.00074768 0.00297991 -0.00581522 -1.18433 -3.75156 -4.94411 1521 2 H 23.7146 24.0156 3.58973 0.0083974 0.00165189 -0.0273464 7.67691 0.0387806 3.36818 1522 1 O 11.4191 16.7877 0.350867 -0.00202294 0.00273209 0.00271929 -7.17272 7.96675 -0.0136279 1523 2 H 10.7398 17.0974 1.01615 -0.00917475 0.0112799 -0.00853647 3.31579 -1.69748 3.94121 1524 2 H 11.9338 17.5741 0.00935708 -0.00224702 -0.000950428 -0.0061148 1.8761 0.282751 3.68528 1525 1 O 1.73314 22.5778 18.134 0.00474172 0.00373277 -0.000566953 -1.61758 7.65836 -2.32111 1526 2 H 1.5641 23.5269 18.3997 0.00913563 0.0014074 0.0104478 2.96943 -1.60763 7.88136 1527 2 H 2.69133 22.3491 18.306 0.00551286 -0.000389494 -0.0103192 -2.87149 -6.021 4.95365 1528 1 O 19.5372 16.3507 1.10473 -0.00556127 4.67925e-05 -0.00392634 -2.16458 -11.4748 4.3273 1529 2 H 19.6738 15.841 1.95417 0.0280483 -0.00436398 -0.0120173 6.19378 8.78829 1.48958 1530 2 H 19.6494 15.735 0.324807 0.0253786 0.0176958 -0.013431 -3.20261 0.708292 2.91503 1531 1 O 19.4362 1.03034 22.0078 0.0106984 -0.00502607 -0.002121 15.3215 -0.819876 5.2634 1532 2 H 20.0431 0.449208 22.5499 0.0177302 -0.0133779 -0.0189673 1.27577 -0.715252 -2.53815 1533 2 H 19.7562 1.05442 21.0606 -0.0125377 -0.0056755 -0.00998928 0.802863 5.90712 1.97494 1534 1 O 17.9411 16.8086 21.0667 0.00311524 -0.00086756 -0.00886409 -10.9817 -0.401702 -11.46 1535 2 H 17.8937 16.0024 21.6563 -0.0103696 -0.0012501 -0.0104614 0.975284 3.97305 4.10081 1536 2 H 17.5108 16.6043 20.1874 -0.0274093 0.0177074 0.00172182 3.32738 -3.21623 1.87337 ITEM: TIMESTEP 50012 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0406931 24.8751 -0.0406931 24.8751 -0.0406931 24.8751 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4286 23.2929 20.8302 -0.00345773 -0.00217832 0.00102656 3.5138 -3.34269 -0.97662 2 2 H 18.1579 23.1608 20.1589 -0.000953402 -0.0170612 0.00669996 2.02926 -2.50134 3.30154 3 2 H 17.7684 23.0605 21.7416 -0.0141222 -0.00537102 0.00417445 -3.81922 2.02588 1.64952 4 1 O 2.36103 19.056 19.5016 -0.00549342 -0.00223052 0.000220875 9.47735 11.923 -3.39112 5 2 H 2.52254 19.4575 18.6002 -0.00973584 0.00711097 0.00363405 -6.25743 1.13126 -0.945082 6 2 H 2.34754 19.7799 20.1914 -0.0117007 -0.00839257 0.0065512 -5.42681 1.24364 -1.27336 7 1 O 4.19191 3.10947 0.851709 0.000478004 0.00315688 0.00106975 -7.91771 -2.66398 8.63996 8 2 H 3.52258 2.46929 1.22878 0.0150533 -0.0230327 -0.0176716 4.03746 -3.32957 -4.79368 9 2 H 3.76124 3.6585 0.135398 -0.00303762 -0.00838094 -0.0056508 2.21555 -0.840818 -0.949006 10 1 O 6.69204 23.2814 24.8518 0.00199499 -0.00486408 0.00281485 -2.76022 4.3611 -4.16033 11 2 H 6.63258 22.2885 0.0392608 0.00743822 -0.00374403 0.0165389 -0.378067 1.3633 4.86573 12 2 H 7.6172 23.5321 24.5668 0.004494 -0.00255576 0.0129316 -1.72877 -0.796767 -5.24821 13 1 O 7.65419 2.59521 4.45068 0.00104601 -0.00431904 -0.00492429 6.29611 2.7183 -4.60278 14 2 H 8.54867 2.2082 4.22673 0.0134212 0.00820615 0.0228398 -2.5657 0.235282 -0.562981 15 2 H 7.23028 2.05571 5.17817 0.000171835 0.00931532 0.00465291 -1.15001 3.96439 0.685608 16 1 O 17.5349 14.9064 22.8995 -0.00172794 0.00495684 0.000285914 1.19391 -4.14088 10.4727 17 2 H 18.39 14.7449 23.3921 -0.00094341 0.00345937 -0.00157976 1.43145 -1.39322 -2.1157 18 2 H 17.3247 14.1133 22.3278 -0.00788334 0.00250908 0.00593991 0.797864 3.04576 -3.85312 19 1 O 14.4138 22.7914 23.1631 0.00250096 -0.00118591 0.00204971 -9.15637 -11.2887 -1.71745 20 2 H 14.7445 21.9778 23.6412 -0.000348456 -0.00915553 -0.00956235 0.168666 -0.839506 -1.90133 21 2 H 13.6037 22.5563 22.626 0.00716981 0.00723533 -0.00865457 1.79032 -0.588272 -2.78424 22 1 O 16.9329 1.51747 22.2005 -0.00940804 0.00461267 0.00634475 -11.7439 5.39259 -2.22198 23 2 H 16.5265 1.366 21.2995 -0.0157797 0.0105796 0.00822026 -0.480884 -0.205785 0.0574664 24 2 H 17.9288 1.46006 22.1309 -0.00923275 0.0196032 -0.00383584 -1.81114 -7.1277 2.26937 25 1 O 1.34793 3.53801 0.11497 -0.00925385 0.000551817 -0.00276074 7.13061 7.4146 10.0332 26 2 H 0.726557 3.14809 24.3511 0.0176921 -0.0103597 -0.0211122 3.53542 -1.8422 3.34104 27 2 H 1.46723 4.51462 24.8518 -0.0103376 -0.000182793 -0.00744796 1.21763 -0.300197 -2.67033 28 1 O 6.34752 14.0727 3.96157 -0.00334551 -0.00195862 0.00550411 3.72315 4.26418 -7.07576 29 2 H 6.90346 14.1255 3.13201 0.0041739 -0.0274363 0.00894507 -0.943763 -2.20401 0.702464 30 2 H 5.72593 14.8553 3.99653 -0.00595154 -0.00263824 -0.0258102 2.70516 -0.801351 -0.905471 31 1 O 8.65839 1.51664 21.4532 -0.0014625 -0.00684499 0.00330132 14.6967 10.4236 2.63256 32 2 H 9.06513 1.4933 20.54 -0.0215023 -0.0213389 -0.00517928 -8.07018 -6.64097 -1.82598 33 2 H 7.68475 1.73238 21.3791 0.00203325 0.0157116 0.0228703 0.994236 -7.39161 5.46531 34 1 O 8.06258 8.56622 6.29001 -0.000297536 0.00499549 -0.00092488 3.22206 0.236781 6.27607 35 2 H 8.91307 9.04403 6.50997 -0.000254769 0.00428066 0.000450308 -0.01635 3.071 -5.48041 36 2 H 7.36154 9.23295 6.03698 0.00375309 0.00486692 -0.0124724 -2.17962 -3.14727 0.130182 37 1 O 7.25046 9.03791 23.7402 0.00120921 0.00810809 0.000540137 7.38059 -13.3024 -0.404519 38 2 H 6.85484 8.44691 24.4433 0.00116561 -0.00246938 -0.0083493 -3.67101 7.08596 3.62858 39 2 H 8.22307 9.17454 23.9283 0.00668131 -0.0148498 -0.0111113 -1.1306 -1.22772 -0.41163 40 1 O 17.3182 0.652307 15.4881 -0.00013234 -0.00387261 -0.00500638 -2.60533 1.76942 4.40002 41 2 H 17.5905 0.237286 14.6199 0.018286 -0.00706021 0.00229734 -1.47505 -1.73549 1.87741 42 2 H 18.1269 0.788742 16.0604 -0.0137749 -0.0125094 0.0163193 -1.51282 -0.477488 -0.704114 43 1 O 19.7579 1.74675 2.966 -0.00085609 0.000521903 -0.00338859 2.91739 1.71363 0.932542 44 2 H 18.9874 1.92035 2.3527 0.00115525 -0.00333566 -0.00700305 -0.0127056 1.80604 0.926361 45 2 H 19.8561 0.761664 3.10737 -0.00248225 0.00150981 0.00461985 -0.101788 -0.112216 -2.49676 46 1 O 23.8334 1.53576 6.18115 -0.000177279 -0.0114091 -0.00352083 5.72892 0.667509 -4.59872 47 2 H 24.1247 1.06978 5.34569 0.014219 -0.00260582 -0.00343534 -5.6807 -3.96192 0.674619 48 2 H 22.9128 1.90467 6.05332 -0.00142914 -0.0176282 -0.0124766 0.179019 0.212949 3.86376 49 1 O 22.4329 8.78866 12.4086 -0.00420382 -0.00270503 -0.00173496 -14.4725 -0.313908 0.966411 50 2 H 22.4032 7.79109 12.3457 -0.0179207 -0.00381485 0.0220562 0.867779 1.98371 -3.4539 51 2 H 21.5454 9.12973 12.7185 0.0137662 0.0138553 0.0314148 4.04105 0.331916 0.637175 52 1 O 2.54805 3.90451 22.1655 -0.00389511 0.00508374 -0.00525012 2.56938 0.135382 4.35507 53 2 H 2.43659 2.97754 22.5237 -0.00505971 0.00762433 0.000951271 -0.206166 -0.101079 -0.458786 54 2 H 2.745 3.86191 21.186 -0.00571808 -0.00164401 -0.00532094 2.79494 0.552257 0.909131 55 1 O 5.0223 9.29125 4.36786 0.00289091 -0.00128704 -0.00271244 8.54913 -4.57351 -12.055 56 2 H 5.74288 9.7281 3.82938 0.0151807 -0.00960505 0.00698537 -0.885882 2.40477 0.943069 57 2 H 4.52167 8.64462 3.79233 0.00403522 0.00353522 -0.00910487 -0.478223 3.3623 -3.68374 58 1 O 11.3351 10.7229 8.79501 -0.000583986 -0.00643583 0.00186417 10.3033 -6.01469 -12.8494 59 2 H 11.5205 9.84971 9.24576 -0.0210476 -0.0102772 0.00273659 -8.93514 0.981921 3.40213 60 2 H 10.8029 10.5626 7.96372 0.00780125 0.00387652 -0.00549343 -1.46877 0.515409 1.05402 61 1 O 6.39301 13.8474 20.3227 -0.00238582 0.0014156 -0.00219468 0.586651 7.07162 5.26833 62 2 H 6.36621 14.1339 21.2804 -0.000543801 -0.0131592 0.00219931 2.02937 -3.14927 0.860919 63 2 H 7.15644 13.2164 20.1848 -0.006116 -0.00092119 -0.0120414 -3.81068 -3.12691 -2.50162 64 1 O 20.232 24.0257 3.33373 -0.00698265 -0.00410175 0.00337874 -11.2995 3.83717 3.53898 65 2 H 20.2416 24.0968 4.33116 -0.0167962 -0.0100482 0.00388921 -1.05213 -1.43822 0.0185541 66 2 H 19.3902 23.5729 3.03991 -0.0112605 0.0115871 -0.00851934 0.575308 0.588807 -0.641104 67 1 O 20.8571 8.38045 24.7457 -0.00479588 0.00155765 0.00463069 2.01802 7.09411 6.70045 68 2 H 21.2698 8.6978 0.683762 -0.000995445 -0.00289183 0.00444208 -1.04338 -0.463319 1.21924 69 2 H 19.8621 8.36065 24.8436 -0.00308639 -0.0224124 0.0170535 1.74171 -1.60458 -1.6906 70 1 O 4.44787 5.1515 2.64689 0.000424707 0.00195588 -0.002769 0.0398335 0.729754 11.5093 71 2 H 3.55764 5.58465 2.50581 -0.000318153 0.00197934 0.00199583 1.9607 2.67675 -3.0786 72 2 H 4.51211 4.32963 2.08084 0.000106305 0.00584037 -0.00842709 1.64196 2.44333 -2.3505 73 1 O 23.9719 8.78657 2.37105 -0.00361247 0.00248057 0.0010132 1.50853 -4.20618 -0.79787 74 2 H 24.0008 7.92593 2.87945 0.0034306 0.00100456 -0.00190969 4.42435 -0.398122 -0.828757 75 2 H 24.1266 9.54971 2.99849 -0.0110749 0.00169204 0.00380404 -0.421015 -0.464635 0.0601932 76 1 O 10.1238 14.4569 13.7699 0.0025713 -0.00540657 0.00192237 -2.33695 -6.36323 2.55219 77 2 H 9.34498 14.5939 13.1577 0.00309153 0.00414956 0.00342638 5.34588 6.44246 -4.89653 78 2 H 10.0211 15.0404 14.5755 0.00736353 -0.00992806 0.0058041 -0.0682684 0.927405 -0.976766 79 1 O 17.2904 9.67394 6.39249 -0.000950286 0.0110793 0.000340591 3.22446 4.29519 5.33163 80 2 H 17.4307 10.0939 7.28914 -0.0405115 -6.69534e-05 0.0117488 -1.06778 0.771415 -4.60097 81 2 H 17.6446 8.73885 6.40327 -0.0150592 0.00583695 0.00887689 -1.23438 0.477229 -2.28609 82 1 O 9.59171 14.1939 23.7984 0.00543727 -0.00426316 0.00276697 1.25455 0.0513689 -5.96578 83 2 H 9.50275 14.5997 22.8888 -0.00338323 0.00820033 0.00919919 2.1676 2.29437 1.17962 84 2 H 9.53885 14.9134 24.4909 0.0190962 -0.0129527 0.0128177 1.07066 -2.08616 0.5942 85 1 O 9.87849 10.7319 5.96634 -0.00170281 0.00177428 -0.00355194 -1.85273 -3.23768 0.057856 86 2 H 10.5779 10.3175 5.3841 -0.0179361 -0.000406363 -0.0215219 1.23755 1.01284 3.22754 87 2 H 9.30395 11.3385 5.41681 -0.023096 -0.00779526 0.00823274 3.33898 1.39648 1.19239 88 1 O 17.4471 2.56713 1.42274 0.00304992 -0.00594892 0.00564195 6.72401 3.37736 11.038 89 2 H 16.8155 3.33777 1.50749 0.00322246 -0.00418123 -0.00942347 -5.70837 -4.82896 -5.93167 90 2 H 17.0103 1.73818 1.7721 -0.000772856 -0.00103559 0.0125598 0.637974 -3.82426 -9.27139 91 1 O 21.3814 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1.67823 -0.627458 7.14983 1469 2 H 2.86103 0.417079 2.89711 -0.0107749 -0.00933561 -0.00231039 2.39898 4.51856 0.630652 1470 2 H 4.33961 0.270249 2.21969 0.00122956 -0.000939986 0.0220483 -0.497001 -2.19244 -1.32031 1471 1 O 21.665 23.1723 12.8148 -0.00670179 -8.65786e-05 0.00316527 -0.690589 8.21875 -1.43168 1472 2 H 22.2709 23.4626 12.0742 -0.00612782 -0.0131411 -0.00147323 1.17183 -0.747191 1.0456 1473 2 H 22.1609 23.2029 13.6826 -0.00341544 0.00229357 0.00119965 -0.819813 -1.68891 0.364444 1474 1 O 11.0884 17.2738 4.59555 -0.0036271 0.00136665 -0.00117415 6.24443 -2.34463 4.79721 1475 2 H 11.4165 16.4118 4.98195 -0.00912191 0.00131875 0.00335494 -4.46196 -1.24216 1.63859 1476 2 H 10.1432 17.163 4.28831 -0.0014568 0.00330436 -0.00852741 0.0998151 4.37655 0.0983376 1477 1 O 9.44585 16.1108 21.4911 0.000241396 0.00634425 0.00375266 -12.8753 -6.11166 5.50497 1478 2 H 10.3322 16.192 21.0353 0.00429781 0.00898226 0.0121204 -1.32542 0.668422 0.0471745 1479 2 H 8.71437 16.1872 20.8135 0.00647122 0.00133977 -0.00353527 -1.01712 1.65306 1.22805 1480 1 O 11.7359 9.39948 22.1489 -0.00342954 0.00623561 -0.00324807 1.06618 -15.762 11.0269 1481 2 H 10.915 9.8397 21.7851 -0.00913445 0.0142852 0.0193018 7.57665 4.50574 -5.52606 1482 2 H 12.03 9.87556 22.9777 -0.00283898 -0.0250685 0.0145709 5.13177 1.6765 -6.42925 1483 1 O 9.92796 8.99188 24.4878 0.00912806 -0.00582246 -0.00109182 -3.35372 1.53364 -1.18621 1484 2 H 10.4852 8.74818 0.365818 0.00861807 -0.0123548 -0.00274663 -1.25815 -0.661947 0.277792 1485 2 H 10.5241 9.18268 23.7079 0.00924724 -0.00812162 -0.00155521 0.481666 -2.80508 -0.22585 1486 1 O 20.7643 21.9741 21.5032 -0.00110919 -0.000778887 0.00196789 9.76773 -4.16003 5.11034 1487 2 H 20.1958 21.2862 21.9547 0.0136456 -0.00291928 0.0172868 -2.00478 4.47339 1.77377 1488 2 H 20.4375 22.1154 20.5688 -0.0151445 -0.0157218 0.00461944 -3.66612 4.80144 3.70187 1489 1 O 4.23985 21.5971 18.9823 -0.00392069 -0.00237794 0.00136946 -0.84309 9.00822 -9.43512 1490 2 H 5.16823 21.5488 18.6138 -0.0107194 -0.0141624 -0.0142299 -0.208974 1.7067 1.69374 1491 2 H 4.13449 20.9196 19.7101 0.00187372 0.00377977 0.00792389 1.01029 2.99917 1.42985 1492 1 O 1.6568 24.6498 0.0974271 0.00464937 0.0050757 0.00555806 -1.16322 -5.41412 -5.43028 1493 2 H 2.23474 24.7409 0.90842 0.0136351 0.00858975 -0.00126442 2.7451 6.76751 -3.58264 1494 2 H 0.823458 0.273131 0.219785 0.000179923 -0.00466981 0.0178176 -3.34358 -7.22948 2.38473 1495 1 O 12.4132 16.3461 15.6836 -0.00151599 0.000711289 0.00277637 -4.71546 4.78882 -4.79381 1496 2 H 12.0769 16.712 14.8159 -0.00983749 0.0040972 0.00743128 2.12839 1.04103 -0.635702 1497 2 H 13.0348 17.0063 16.1052 0.00787812 -0.00386137 -0.00390974 -1.9927 0.0522711 1.68735 1498 1 O 3.67238 17.0707 18.2893 0.00333016 -0.00313813 0.00457418 6.52165 -15.6063 13.7101 1499 2 H 3.2898 17.8168 18.8343 0.0184948 -0.00345148 0.0156924 -3.84236 0.534291 -5.79063 1500 2 H 4.42361 17.4188 17.7285 0.00291285 -0.00762507 0.00124888 -7.75537 0.733089 -8.83018 1501 1 O 10.9188 4.41352 16.0334 -0.000287297 0.000967762 -0.00146411 -1.18405 -5.04215 2.45911 1502 2 H 10.1378 3.99205 16.4943 -0.0013537 -0.00766549 -0.0111765 -0.721754 0.980918 -0.661964 1503 2 H 10.5911 5.0861 15.3699 0.00129457 0.0142636 0.0112526 1.01383 0.898021 2.10157 1504 1 O 9.62713 18.6458 19.2241 0.000660136 -0.00064886 -0.00275212 3.97972 -0.512933 -1.66053 1505 2 H 10.4816 18.192 19.477 -0.00411173 -0.00194201 0.0110078 -1.35546 -1.11449 1.30812 1506 2 H 9.06656 18.0216 18.68 -0.000977888 -0.0073124 0.00660375 -2.61144 -0.0876838 3.52313 1507 1 O 18.2149 8.67771 24.907 0.00193201 -0.004033 0.00404014 4.43889 5.71468 -4.24751 1508 2 H 17.2792 8.40074 0.209683 0.00321226 -0.0150531 -0.00453514 3.62456 -7.26489 2.15055 1509 2 H 18.2231 9.16504 24.0338 0.00154438 0.011822 0.0129053 -7.42887 2.78435 1.94236 1510 1 O 19.8837 14.43 24.2236 -0.000431514 -0.00318185 0.00044707 5.76584 -0.95592 -4.35865 1511 2 H 20.2182 13.5404 24.5346 -0.00108421 -0.00543297 -0.00528183 1.546 2.39494 5.14108 1512 2 H 20.6249 14.9247 23.7698 -0.00356932 -0.00613966 -0.00785296 -2.10454 -3.75592 -7.83197 1513 1 O 23.483 23.4399 15.4485 -0.00443999 0.00910795 -0.000250621 -6.26031 1.3879 0.318043 1514 2 H 23.7242 24.3819 15.2152 0.00301389 0.0141838 0.0279713 4.53712 -3.58298 -0.583099 1515 2 H 23.2836 23.3793 16.4265 -0.00161041 -0.0193244 -0.00143127 1.29886 1.49967 -1.57122 1516 1 O 12.3046 21.2322 20.7149 -0.000578195 -0.00179785 -0.000682985 -1.74231 4.6954 5.51413 1517 2 H 12.9627 20.4932 20.5706 -0.0230275 -0.021459 -0.0025254 1.52746 4.22629 2.68817 1518 2 H 12.5197 21.9941 20.1039 0.0301645 -0.00175888 0.0101614 -2.96996 -3.9094 -1.69448 1519 1 O 24.0102 0.0318925 3.79326 -0.00422627 0.000709791 -0.00239732 2.7848 18.4008 4.34235 1520 2 H 23.3852 0.687098 3.36886 0.00022427 0.00142015 -0.00783481 -1.33785 -3.76487 -4.78419 1521 2 H 23.7246 24.0174 3.56302 0.0115386 0.00165121 -0.0257215 7.45454 -0.0427355 4.47242 1522 1 O 11.4169 16.7905 0.353506 -0.00221963 0.0029314 0.00270991 -7.85652 7.25793 -0.721589 1523 2 H 10.7313 17.1084 1.00835 -0.00772544 0.0106202 -0.0067685 3.67103 -1.48587 4.5807 1524 2 H 11.932 17.5732 0.00392523 -0.00140435 -0.000825626 -0.00450265 2.18491 0.318957 4.08481 1525 1 O 1.73779 22.5817 18.1335 0.00469883 0.00393415 -0.000625256 -1.69352 7.71825 -2.13393 1526 2 H 1.57378 23.528 18.4119 0.0103578 0.000692732 0.0136125 2.91543 -1.83631 7.36248 1527 2 H 2.69619 22.3475 18.2968 0.00431084 -0.00290364 -0.00818815 -2.92231 -6.09239 5.31819 1528 1 O 19.5317 16.3506 1.10078 -0.00557251 -0.000251687 -0.00380877 1.34107 -11.3519 4.68985 1529 2 H 19.7031 15.8385 1.94239 0.0301809 -0.000611093 -0.0113505 4.06975 9.29549 1.72823 1530 2 H 19.6742 15.7528 0.3119 0.023647 0.0177464 -0.0122061 -5.15101 -0.472104 2.99248 1531 1 O 19.4472 1.02522 22.0058 0.011065 -0.00503884 -0.00198572 12.6483 -0.123764 5.096 1532 2 H 20.0612 0.435602 22.5305 0.0181652 -0.0136122 -0.0199556 0.812755 -0.407845 -2.21594 1533 2 H 19.7439 1.04989 21.0511 -0.0121227 -0.00327391 -0.00914433 1.20175 5.66643 2.10027 1534 1 O 17.9441 16.8078 21.0577 0.00281838 -0.000870722 -0.00915114 -11.7418 0.165606 -10.4339 1535 2 H 17.8836 16.002 21.6468 -0.00982132 0.000321216 -0.00881885 1.6706 3.59832 3.8177 1536 2 H 17.4841 16.6214 20.1896 -0.0259109 0.0162697 0.00235373 3.9036 -3.71834 1.17055 ITEM: TIMESTEP 50013 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0408119 24.8752 -0.0408119 24.8752 -0.0408119 24.8752 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4252 23.2907 20.8313 -0.00337051 -0.00226938 0.00100366 3.17694 -3.60851 -0.78024 2 2 H 18.1574 23.1433 20.1663 -0.000156152 -0.0179993 0.00806008 1.81239 -2.01188 3.24915 3 2 H 17.7535 23.0557 21.7462 -0.0156433 -0.00449159 0.00481793 -3.50422 2.21346 1.44924 4 1 O 2.35556 19.054 19.5019 -0.00525197 -0.00191317 0.000138627 9.0205 12.3604 -2.90025 5 2 H 2.51141 19.465 18.6037 -0.0121958 0.00743699 0.00322939 -5.59116 0.43683 -1.00599 6 2 H 2.33462 19.7718 20.1978 -0.0137858 -0.00785022 0.00598473 -4.61524 1.37267 -1.45845 7 1 O 4.19221 3.11251 0.852781 0.00026221 0.00307203 0.00128459 -8.58831 -3.8436 7.78374 8 2 H 3.53839 2.44547 1.21001 0.0168253 -0.0242282 -0.0195394 4.49462 -2.42158 -4.19859 9 2 H 3.75858 3.64986 0.129433 -0.00211976 -0.00862587 -0.0059658 2.20803 -0.336062 -0.566555 10 1 O 6.69394 23.2767 24.8547 0.00192583 -0.00475324 0.0027055 -2.54039 4.14498 -4.21983 11 2 H 6.63988 22.2851 0.0566923 0.00729779 -0.00313523 0.0185518 -0.301407 1.57144 4.82631 12 2 H 7.62129 23.5295 24.5787 0.00380689 -0.00289016 0.010728 -1.58358 -0.813454 -5.37389 13 1 O 7.65528 2.59083 4.44562 0.00120465 -0.00424253 -0.00502482 5.83006 3.1595 -3.05518 14 2 H 8.56152 2.21636 4.24937 0.0123026 0.00821305 0.0224181 -2.82921 -0.205147 -1.47761 15 2 H 7.23016 2.06575 5.1829 -0.000323429 0.0108611 0.00482419 -1.23631 3.47992 0.137858 16 1 O 17.5332 14.9114 22.9 -0.00169954 0.00484589 0.000552475 0.988922 -4.3737 9.91106 17 2 H 18.3894 14.7481 23.3902 -0.0003804 0.00291608 -0.00241576 1.28158 -1.22575 -1.9117 18 2 H 17.317 14.1165 22.333 -0.00747308 0.00374518 0.00430201 1.18187 2.90902 -4.04083 19 1 O 14.4162 22.7902 23.1652 0.00224975 -0.00149301 0.00199479 -10.0707 -12.1898 -2.49525 20 2 H 14.7442 21.9685 23.6313 -0.000222519 -0.00943806 -0.0102953 0.438252 -0.518281 -1.62663 21 2 H 13.6113 22.5635 22.6169 0.00792111 0.00691654 -0.00977658 1.82683 -0.950483 -2.61849 22 1 O 16.9234 1.52205 22.207 -0.00969187 0.00475964 0.00628019 -9.90581 5.81969 -2.75386 23 2 H 16.5106 1.37643 21.3078 -0.0158964 0.0104405 0.00821572 -0.0752962 -0.468678 -0.0824639 24 2 H 17.9193 1.47808 22.1276 -0.00988529 0.0165386 -0.00287638 -1.3294 -7.64564 2.3549 25 1 O 1.33866 3.53858 0.112223 -0.00904918 0.000739779 -0.00251299 8.57797 6.95666 8.93004 26 2 H 0.744872 3.13726 24.3308 0.0188176 -0.0109802 -0.0194871 1.88075 -1.14329 4.4971 27 2 H 1.45704 4.5143 24.8439 -0.00983033 -0.000294197 -0.00842704 1.23059 -0.236499 -2.04414 28 1 O 6.34416 14.0709 3.9669 -0.00326305 -0.00185672 0.00529429 2.60343 3.53995 -9.00424 29 2 H 6.90738 14.0976 3.14102 0.00383408 -0.0281775 0.00930322 -0.695148 -1.35679 1.01976 30 2 H 5.72048 14.8525 3.97045 -0.00464621 -0.0028208 -0.0259438 3.58637 -0.0772367 0.2714 31 1 O 8.65708 1.50983 21.4566 -0.00106449 -0.00656666 0.00335271 15.7499 10.9038 1.27775 32 2 H 9.04192 1.47047 20.5345 -0.0247937 -0.024075 -0.00571707 -7.78039 -6.53395 -0.763218 33 2 H 7.68694 1.74645 21.4031 0.00238554 0.0124915 0.024956 0.702408 -8.1292 4.5748 34 1 O 8.06229 8.57118 6.28911 -0.000225176 0.00500161 -0.000766472 2.31354 0.200703 5.84396 35 2 H 8.91278 9.04891 6.50923 -0.00023533 0.00546972 -0.00178637 0.110107 2.65644 -5.29646 36 2 H 7.36479 9.23713 6.02448 0.00285981 0.00360959 -0.0123723 -2.12581 -2.91262 0.356687 37 1 O 7.25171 9.04581 23.7409 0.00141595 0.00774208 0.000516507 8.42271 -14.7376 -1.40594 38 2 H 6.85519 8.44587 24.4358 -0.000310488 0.000533212 -0.00667868 -3.44154 7.38199 4.4239 39 2 H 8.22948 9.15941 23.9172 0.00616397 -0.0151874 -0.0110496 -1.3646 -0.393138 0.713549 40 1 O 17.3181 0.648346 15.4832 -0.000199075 -0.00382581 -0.0048828 -2.4975 1.8328 5.0817 41 2 H 17.6085 0.229749 14.6227 0.0175593 -0.00777357 0.00303608 -2.03352 -1.6989 1.68107 42 2 H 18.1128 0.776022 16.0766 -0.014332 -0.0126943 0.015942 -1.16592 -0.408708 -1.1198 43 1 O 19.7572 1.7472 2.96254 -0.000773574 0.000567392 -0.00336104 3.39828 1.76202 1.19515 44 2 H 18.9886 1.91729 2.34579 0.00113456 -0.00256642 -0.00659331 -0.0874322 1.90154 1.05054 45 2 H 19.8536 0.763039 3.11138 -0.00250452 0.00144808 0.00355539 -0.00459036 -0.185771 -2.63377 46 1 O 23.8334 1.52425 6.17751 -2.58329e-05 -0.0113906 -0.00364516 5.85416 0.821271 -4.88818 47 2 H 24.1379 1.06624 5.34233 0.0117707 -0.00432809 -0.0032346 -6.12092 -4.33524 0.293882 48 2 H 22.9115 1.88698 6.04158 -0.00137336 -0.0175014 -0.0108051 0.0902843 0.405058 4.19468 49 1 O 22.4286 8.78592 12.4069 -0.00457395 -0.00269616 -0.00168512 -13.8082 1.00864 2.85571 50 2 H 22.3855 7.78764 12.367 -0.0174972 -0.00304023 0.0204441 1.17939 1.74999 -4.32177 51 2 H 21.5601 9.14363 12.75 0.0153513 0.013808 0.0314824 3.59126 -0.565326 -0.323305 52 1 O 2.54409 3.90952 22.1604 -0.00383274 0.00508373 -0.00513488 2.22412 -0.166936 4.48974 53 2 H 2.43139 2.98505 22.5247 -0.00511229 0.00755558 0.00072385 -0.0452502 -0.233039 -0.637329 54 2 H 2.73977 3.8603 21.181 -0.00451426 -0.00137098 -0.00493991 3.00744 0.763871 0.928763 55 1 O 5.02524 9.28988 4.36491 0.00311346 -0.00141986 -0.00301936 8.45257 -5.57634 -11.4001 56 2 H 5.75781 9.71896 3.83648 0.0147676 -0.00855794 0.00734644 -1.11043 2.64408 0.793966 57 2 H 4.52553 8.64881 3.78238 0.0038046 0.00501462 -0.0106618 -0.634493 3.76433 -3.81435 58 1 O 11.3347 10.7164 8.79667 -0.000312453 -0.00660195 0.00153222 10.466 -6.65055 -12.5476 59 2 H 11.4976 9.83962 9.24917 -0.024751 -0.00974297 0.00411652 -8.90033 1.59587 3.24554 60 2 H 10.8104 10.5665 7.9584 0.007181 0.00405853 -0.00505568 -1.52268 0.360083 1.05723 61 1 O 6.39058 13.8489 20.3206 -0.00236195 0.00159951 -0.00205377 1.25331 6.98429 5.52164 62 2 H 6.36603 14.1201 21.2829 0.00027941 -0.0144641 0.00251872 1.9372 -3.13295 0.677213 63 2 H 7.14948 13.2148 20.1723 -0.00774766 -0.00223283 -0.013077 -4.04863 -3.19246 -2.48368 64 1 O 20.225 24.0218 3.33707 -0.00726987 -0.00399914 0.00346647 -10.6234 4.03549 3.15039 65 2 H 20.2247 24.0866 4.33497 -0.0172416 -0.0106035 0.00388128 -1.08743 -1.23327 -0.0582078 66 2 H 19.3791 23.5847 3.03117 -0.0109537 0.0117056 -0.00875996 0.907242 -0.0221112 -0.514944 67 1 O 20.8524 8.38207 24.7505 -0.00473913 0.0017253 0.0048022 2.35094 5.71806 6.38746 68 2 H 21.2686 8.69477 0.688345 -0.00139929 -0.00305807 0.0049165 -0.902015 -0.336528 1.0649 69 2 H 19.8594 8.33786 24.8604 -0.00236848 -0.022856 0.0162699 1.71846 -0.524251 -2.09122 70 1 O 4.44822 5.1534 2.64418 0.000428456 0.00198225 -0.00247355 0.244261 1.27455 11.1021 71 2 H 3.55765 5.58712 2.50707 0.000470955 0.00307115 0.000739985 1.84148 2.58304 -2.97302 72 2 H 4.51248 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3.50934 13.1326 18.8222 -0.0290035 0.00258317 -0.00512311 0.1458 -2.44985 -1.54587 1441 1 O 24.5735 21.5371 23.466 -0.00101479 0.00817089 -0.00419552 -3.86145 3.16357 1.74259 1442 2 H 0.564618 21.926 23.6267 0.0009178 -0.000493782 0.00580476 0.820291 -2.55064 -1.97197 1443 2 H 23.9206 21.9371 24.1092 0.00334165 -0.0138288 0.0139585 0.204241 4.80173 -5.43558 1444 1 O 2.85543 15.5396 1.6489 -0.00090011 0.0102443 -0.010622 13.4158 4.48481 -0.788324 1445 2 H 2.69764 16.5237 1.72999 0.000235478 0.00766197 0.0237306 5.02016 -1.11155 -10.5568 1446 2 H 3.6758 15.29 2.16343 -0.0134207 -0.012028 -0.00146739 0.474845 0.363531 -2.8845 1447 1 O 6.0867 19.0763 24.3049 -0.00398046 -0.00262903 -0.000811502 -4.68279 -6.6296 -5.92313 1448 2 H 5.33022 18.966 23.6602 -0.0142037 0.0260771 0.00627528 4.2351 0.703356 -2.2081 1449 2 H 6.94569 18.8298 23.8561 -0.0126475 0.00454968 -0.0213688 1.81358 3.52864 4.46976 1450 1 O 9.641 17.7487 11.6249 -0.00106919 -0.0048152 -0.000476407 2.49952 -6.99205 12.148 1451 2 H 8.86922 17.6952 12.2585 -0.00209806 0.0155254 -3.07486e-05 0.438919 0.174836 -0.429331 1452 2 H 9.48274 18.4861 10.9683 0.013025 -0.00760775 -0.00699294 0.0476886 -2.74861 -0.875195 1453 1 O 6.50798 8.39288 1.579 0.00556532 0.00491062 0.00420562 -3.7743 3.29515 6.61075 1454 2 H 6.53875 7.75454 2.34815 -0.00635376 -0.00358972 -0.00238031 2.764 -1.25366 -1.73488 1455 2 H 7.17499 9.12344 1.72527 0.0159863 -0.00657124 0.0139187 2.90005 -3.14543 -2.72995 1456 1 O 16.6084 13.9692 20.3597 0.00401423 0.000909858 0.00126778 -6.26888 -6.69147 -9.86476 1457 2 H 17.0791 13.1033 20.1906 -0.00195792 -0.0066232 0.0233036 -0.599389 0.752581 1.07656 1458 2 H 15.62 13.817 20.3585 0.00361619 0.00353428 0.0283853 0.949438 2.63467 4.11601 1459 1 O 20.7578 14.2387 16.9049 -0.000151482 -0.00258321 -0.0042995 12.1716 -13.8098 -6.72788 1460 2 H 20.1991 13.926 17.6731 0.00381647 0.00105644 4.38473e-05 -0.982472 10.9597 2.93941 1461 2 H 21.6765 14.4627 17.2303 -0.0106254 0.0381869 -0.00309479 -4.87198 8.56462 -4.19202 1462 1 O 14.0096 8.65076 1.46692 -0.00307431 -0.00677504 0.00824364 2.3923 1.7777 -8.08106 1463 2 H 14.301 9.10202 2.31041 -0.0135349 0.00917534 0.00327434 -3.32402 6.95017 -4.09406 1464 2 H 14.8143 8.36562 0.946286 0.00349863 0.00325932 0.0129251 1.32818 -2.04033 3.27467 1465 1 O 23.3275 8.80523 20.0963 0.00340612 0.00353913 0.0028866 -0.334528 3.15821 0.57351 1466 2 H 22.4115 8.76118 20.4951 -0.00217779 -0.0156933 -0.0120939 0.221991 1.14226 -3.09994 1467 2 H 23.8063 7.94367 20.265 -0.000403392 -0.00607698 -0.0354115 2.15053 5.67214 -0.714253 1468 1 O 3.37053 0.404952 2.04059 0.00436976 -0.000110818 0.00657367 1.37047 -0.363666 6.6542 1469 2 H 2.85066 0.408566 2.89484 -0.00970986 -0.0074404 -0.00195449 2.73677 4.61643 1.08502 1470 2 H 4.34066 0.268739 2.24137 0.0010524 -0.00188961 0.0213852 -0.357041 -2.38267 -1.88294 1471 1 O 21.6583 23.1724 12.8179 -0.00671242 0.000125085 0.00312948 -0.0818504 7.96896 -1.32523 1472 2 H 22.2651 23.4495 12.0729 -0.00565916 -0.0133969 -0.00102746 1.08856 -0.480167 1.10275 1473 2 H 22.1574 23.2049 13.6839 -0.00377199 0.0016392 0.00137012 -0.896814 -1.46483 0.45645 1474 1 O 11.0848 17.2752 4.59436 -0.00346082 0.00129828 -0.00103653 6.49396 -2.89202 5.7347 1475 2 H 11.4064 16.4129 4.98558 -0.0109765 0.000802482 0.00400605 -4.47017 -1.2458 1.49725 1476 2 H 10.1418 17.1672 4.27972 -0.00141869 0.00513303 -0.00843611 0.0843624 4.43303 0.344791 1477 1 O 9.4459 16.1171 21.495 -9.36689e-05 0.00618999 0.00389472 -12.7505 -5.72413 5.33668 1478 2 H 10.3362 16.2012 21.0475 0.00372595 0.00919849 0.0120746 -1.43156 0.369982 -0.272769 1479 2 H 8.72059 16.1889 20.8103 0.00600137 0.00201724 -0.00299314 -1.24917 1.61059 1.38535 1480 1 O 11.7325 9.40548 22.1459 -0.00338287 0.00578502 -0.00296243 2.52379 -18.7347 10.8376 1481 2 H 10.9074 9.85489 21.8034 -0.00596781 0.0162185 0.0169244 7.68423 4.80396 -5.93587 1482 2 H 12.0282 9.85082 22.991 -0.000770038 -0.023979 0.0118564 4.83781 3.58212 -6.65544 1483 1 O 9.93703 8.98604 24.4868 0.00903337 -0.0057935 -0.00112706 -3.94285 0.716345 -1.50242 1484 2 H 10.4936 8.73565 0.363014 0.0080878 -0.0125373 -0.00260497 -1.30008 -0.212666 0.405812 1485 2 H 10.5335 9.17394 23.7064 0.00943265 -0.00923876 -0.00163863 0.408156 -2.57435 -0.175519 1486 1 O 20.7634 21.9733 21.5054 -0.00084757 -0.000892979 0.00210654 10.2467 -4.56054 5.48136 1487 2 H 20.2091 21.2843 21.9724 0.0126972 -0.00106507 0.0179212 -2.56992 4.46165 1.2764 1488 2 H 20.4216 22.1008 20.5742 -0.016579 -0.0136329 0.00614528 -3.23972 5.26909 3.64813 1489 1 O 4.23584 21.5949 18.9836 -0.00394417 -0.00214604 0.00112451 -0.929374 8.74062 -9.30624 1490 2 H 5.1574 21.5351 18.5999 -0.0107785 -0.0134925 -0.0135266 -0.0715619 1.52631 1.70034 1491 2 H 4.13649 20.924 19.7184 0.00229034 0.00502783 0.00849495 0.996319 3.01271 1.31858 1492 1 O 1.66133 24.655 0.102797 0.00462153 0.00493415 0.00541893 -0.994249 -5.44159 -5.24356 1493 2 H 2.24885 24.751 0.906302 0.0146508 0.0113833 -0.00271909 2.14333 6.68893 -3.4257 1494 2 H 0.822833 0.266845 0.237982 -0.00109359 -0.00762896 0.0187644 -2.79248 -7.02644 2.17001 1495 1 O 12.4117 16.3469 15.6864 -0.00164151 0.000834161 0.00264709 -4.87447 4.60367 -5.10975 1496 2 H 12.0675 16.7164 14.8232 -0.00889043 0.00452342 0.00712178 2.43848 1.01099 -0.858388 1497 2 H 13.0423 17.0025 16.1017 0.00702949 -0.00383895 -0.00314692 -2.09915 0.0572368 1.98955 1498 1 O 3.67571 17.0674 18.2941 0.00351165 -0.0035506 0.00493467 7.33741 -15.9186 13.8306 1499 2 H 3.30742 17.8135 18.8488 0.0167677 -0.00311085 0.0131759 -4.48647 1.10825 -6.34044 1500 2 H 4.42484 17.4114 17.7279 -0.000355247 -0.00724117 -0.00237565 -7.99198 1.1195 -8.63392 1501 1 O 10.9185 4.41434 16.032 -0.000321806 0.000832732 -0.00140034 -1.45335 -5.29021 2.42638 1502 2 H 10.1363 3.98451 16.483 -0.00166631 -0.00717755 -0.0113819 -0.783922 1.37299 -0.323106 1503 2 H 10.5926 5.10048 15.3816 0.0017312 0.0146078 0.0121292 1.08944 0.755 2.11771 1504 1 O 9.62781 18.6452 19.2214 0.000762231 -0.000667671 -0.00278806 3.82406 -0.92167 -1.07105 1505 2 H 10.4772 18.1899 19.4884 -0.00463586 -0.00236295 0.0114488 -1.16831 -0.91291 0.812154 1506 2 H 9.06501 18.0143 18.6874 -0.00206707 -0.0072622 0.0080161 -2.63602 0.332353 3.27925 1507 1 O 18.217 8.67371 24.9111 0.00204008 -0.00388419 0.00392861 3.81348 5.6909 -4.30646 1508 2 H 17.2832 8.38414 0.205478 0.00474073 -0.0180261 -0.00368504 3.73865 -7.05385 1.94712 1509 2 H 18.2231 9.1774 24.0473 -0.00156547 0.0128634 0.0136964 -7.5555 2.22846 1.86445 1510 1 O 19.8834 14.4268 24.2241 -0.000267044 -0.00320189 0.000317179 6.81474 -0.557703 -5.5776 1511 2 H 20.2175 13.5354 24.5305 -0.000455912 -0.00445694 -0.00313979 1.48167 2.30984 5.18167 1512 2 H 20.621 14.9178 23.7604 -0.00443273 -0.0077315 -0.0110371 -2.05411 -3.91144 -7.50679 1513 1 O 23.4785 23.4491 15.4483 -0.0045977 0.00913718 -0.000240433 -5.77402 0.792507 0.462651 1514 2 H 23.7283 24.3954 15.243 0.00493551 0.0126427 0.0275583 4.72045 -3.84757 -1.4172 1515 2 H 23.2823 23.3604 16.4248 -0.00107321 -0.0185851 -0.00204766 1.29005 2.06945 -1.3981 1516 1 O 12.304 21.2305 20.7143 -0.000631787 -0.00168357 -0.000534388 -2.35264 4.05487 5.85411 1517 2 H 12.94 20.4727 20.5687 -0.0222149 -0.0196651 -0.00136088 2.39696 4.42541 2.9236 1518 2 H 12.5493 21.9916 20.1138 0.0287495 -0.00326864 0.00942744 -3.85925 -3.36423 -1.84563 1519 1 O 24.0061 0.0327248 3.79084 -0.00414591 0.001202 -0.00229678 3.38614 19.2371 3.36045 1520 2 H 23.3853 0.687625 3.35995 -0.000353724 -0.000147658 -0.00977595 -1.44711 -3.78962 -4.56556 1521 2 H 23.7378 24.0191 3.53814 0.0145588 0.00162175 -0.023658 7.09276 -0.0998208 5.47968 1522 1 O 11.4146 16.7936 0.356092 -0.00243284 0.00311243 0.0026837 -8.43553 6.56891 -1.29892 1523 2 H 10.7243 17.1187 1.00243 -0.00614353 0.0100429 -0.0047567 3.95382 -1.29974 5.11504 1524 2 H 11.931 17.5725 0.000151793 -0.000446302 -0.000688767 -0.00274009 2.43169 0.340766 4.40925 1525 1 O 1.74237 22.5858 18.1329 0.00465741 0.004137 -0.000676062 -1.50285 7.77095 -1.7477 1526 2 H 1.58464 23.5285 18.4271 0.0115305 -0.000126458 0.0165383 2.73058 -2.11095 6.72915 1527 2 H 2.6998 22.3434 18.2898 0.0030774 -0.0054422 -0.00593401 -3.02228 -6.13768 5.54577 1528 1 O 19.5262 16.3503 1.09693 -0.00549451 -0.000536157 -0.00368063 4.65781 -10.4018 5.13233 1529 2 H 19.7342 15.8398 1.9313 0.031433 0.00325453 -0.0106026 1.95152 9.32997 1.87971 1530 2 H 19.6969 15.7705 0.300199 0.0211602 0.0172414 -0.0109569 -6.83991 -1.96792 3.03111 1531 1 O 19.4585 1.02007 22.0039 0.0113645 -0.00503505 -0.00185523 10.1902 0.444426 4.89523 1532 2 H 20.0796 0.421791 22.5102 0.0184195 -0.0137135 -0.0207993 0.405348 -0.0751857 -1.84135 1533 2 H 19.7321 1.04768 21.0425 -0.0115363 -0.000980383 -0.00825012 1.62808 5.38541 2.21167 1534 1 O 17.9468 16.807 21.0485 0.00250525 -0.000857725 -0.00940898 -12.2222 0.83361 -9.22943 1535 2 H 17.8742 16.0031 21.6388 -0.00900657 0.00172585 -0.00731498 2.25873 3.1693 3.4316 1536 2 H 17.4591 16.6369 20.1922 -0.0241934 0.0146259 0.00268735 4.38125 -4.20794 0.436009 ITEM: TIMESTEP 50014 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0409612 24.8753 -0.0409612 24.8753 -0.0409612 24.8753 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.422 23.2886 20.8324 -0.00329287 -0.00236691 0.000986398 2.7801 -3.83753 -0.545877 2 2 H 18.1577 23.125 20.1752 0.000549926 -0.0187279 0.00939204 1.58968 -1.49232 3.16566 3 2 H 17.7372 23.0517 21.7514 -0.0170247 -0.00354168 0.00537222 -3.14614 2.36495 1.21977 4 1 O 2.35031 19.0523 19.5021 -0.00502555 -0.00158429 6.78439e-05 8.32485 12.8014 -2.51374 5 2 H 2.49793 19.4726 18.6067 -0.0143501 0.00747732 0.00280454 -4.78441 -0.245112 -1.04218 6 2 H 2.31975 19.7644 20.2036 -0.015516 -0.00726741 0.00535442 -3.71622 1.4382 -1.58062 7 1 O 4.19226 3.11542 0.854029 3.2619e-05 0.00295593 0.00147512 -8.97138 -5.05254 6.78012 8 2 H 3.55604 2.42062 1.18946 0.0187598 -0.0250298 -0.0211417 4.82022 -1.43207 -3.51491 9 2 H 3.75681 3.64106 0.123202 -0.00122735 -0.00865925 -0.00611499 2.09251 0.178249 -0.15016 10 1 O 6.69577 23.2721 24.8575 0.00186265 -0.00464858 0.00259588 -2.30201 3.88497 -4.1787 11 2 H 6.64705 22.2824 0.0760984 0.00719142 -0.00243489 0.020539 -0.213689 1.80399 4.7419 12 2 H 7.62471 23.5265 24.5885 0.00317557 -0.00324041 0.00847536 -1.45956 -0.873083 -5.48347 13 1 O 7.6565 2.58651 4.44046 0.00134752 -0.00415189 -0.00508456 5.08881 3.79626 -1.48559 14 2 H 8.57319 2.22441 4.27139 0.0110953 0.00802602 0.0216209 -2.99226 -0.698925 -2.37137 15 2 H 7.22952 2.07721 5.18767 -0.000832755 0.0121784 0.00477391 -1.2176 2.86315 -0.381821 16 1 O 17.5316 14.9162 22.9008 -0.00167574 0.00472885 0.000802303 0.840458 -4.60412 9.19177 17 2 H 18.3894 14.7508 23.3875 0.00011181 0.00244403 -0.00315213 1.09011 -1.04968 -1.63541 18 2 H 17.3098 14.1209 22.3366 -0.00690703 0.0049242 0.00259683 1.54807 2.77036 -4.17658 19 1 O 14.4183 22.7887 23.1673 0.0019742 -0.00182165 0.00191953 -11.0146 -12.9348 -3.27135 20 2 H 14.7441 21.9591 23.6208 2.22215e-05 -0.00958596 -0.0109085 0.741029 -0.190993 -1.32418 21 2 H 13.6196 22.5703 22.6067 0.00868897 0.00644335 -0.0108311 1.87009 -1.3319 -2.45898 22 1 O 16.9136 1.52675 22.2133 -0.00992909 0.00491569 0.00620219 -8.18177 6.08728 -3.24605 23 2 H 16.4947 1.38664 21.3161 -0.0158535 0.0102053 0.00815173 0.287484 -0.668165 -0.228774 24 2 H 17.9092 1.4929 22.1253 -0.0103514 0.0133117 -0.00189518 -0.912967 -7.90795 2.37374 25 1 O 1.32959 3.5393 0.109679 -0.00880375 0.000915761 -0.00229059 10.2421 6.49766 8.09246 26 2 H 0.763941 3.12593 24.3124 0.0192234 -0.0113074 -0.0174351 0.0678716 -0.429632 5.39638 27 2 H 1.44733 4.51386 24.8352 -0.0093338 -0.000376312 -0.0091469 1.16523 -0.159043 -1.42133 28 1 O 6.34086 14.0691 3.97198 -0.00320919 -0.00177673 0.00503579 1.53337 2.58842 -10.7946 29 2 H 6.91101 14.0691 3.15042 0.00359751 -0.0285508 0.00977601 -0.446063 -0.431647 1.2549 30 2 H 5.7165 14.8497 3.94446 -0.00299167 -0.00268003 -0.0256042 4.38717 0.75651 1.37426 31 1 O 8.65618 1.50327 21.4601 -0.000643811 -0.00627955 0.00336509 16.4282 11.0901 -0.349908 32 2 H 9.01547 1.44491 20.5287 -0.0278913 -0.026729 -0.00577244 -7.13539 -6.24505 0.498484 33 2 H 7.68942 1.75713 21.4292 0.00262019 0.00899975 0.0266827 0.427308 -8.69908 3.73619 34 1 O 8.06204 8.57614 6.28835 -0.000176329 0.00500771 -0.000620907 1.42336 0.237981 5.29263 35 2 H 8.91253 9.05489 6.50627 -0.000174057 0.00648149 -0.00393693 0.185199 2.21656 -5.0647 36 2 H 7.36715 9.2401 6.0121 0.00199046 0.00245428 -0.0121705 -2.06388 -2.65515 0.619905 37 1 O 7.25318 9.05332 23.7415 0.00164616 0.00734018 0.000468565 9.1749 -16.0414 -2.26338 38 2 H 6.8541 8.44789 24.4302 -0.00166494 0.00364017 -0.00470484 -3.08433 7.5877 5.0888 39 2 H 8.23531 9.1441 23.9065 0.00557666 -0.0151936 -0.0105228 -1.46733 0.368772 1.82828 40 1 O 17.3179 0.644402 15.4784 -0.000264266 -0.0037791 -0.00474142 -2.4869 1.76103 5.75747 41 2 H 17.6257 0.221476 14.6261 0.0166163 -0.00845512 0.00368133 -2.51619 -1.58219 1.42679 42 2 H 18.0983 0.763103 16.0923 -0.0147405 -0.0128365 0.0154003 -0.797086 -0.271987 -1.4957 43 1 O 19.7565 1.74766 2.95908 -0.000678478 0.000614584 -0.00332716 3.87862 1.84386 1.41424 44 2 H 18.9898 1.91499 2.3393 0.001078 -0.0017614 -0.00612704 -0.185481 1.97811 1.19834 45 2 H 19.8512 0.764309 3.11428 -0.00248646 0.00135851 0.00244147 0.0924998 -0.246338 -2.73456 46 1 O 23.8336 1.51274 6.17373 0.000127515 -0.0113692 -0.00377737 5.87344 0.877945 -5.20227 47 2 H 24.1485 1.06087 5.33907 0.00915268 -0.00618726 -0.00318588 -6.49748 -4.62107 -0.0580198 48 2 H 22.9103 1.86944 6.03157 -0.00135111 -0.0172914 -0.00899842 0.0173856 0.612685 4.5138 49 1 O 22.424 8.78319 12.4052 -0.00492165 -0.00265165 -0.00158787 -12.7573 2.41081 4.5914 50 2 H 22.3684 7.78491 12.3866 -0.0169661 -0.00237349 0.018491 1.38576 1.46355 -5.09597 51 2 H 21.5763 9.15728 12.7815 0.0167005 0.0133832 0.0311571 2.90404 -1.4859 -1.25553 52 1 O 2.54017 3.9145 22.1555 -0.00377796 0.00507587 -0.00501628 1.98667 -0.462836 4.60908 53 2 H 2.42615 2.99244 22.5254 -0.00510671 0.00743283 0.00042362 0.0739735 -0.361087 -0.809486 54 2 H 2.73576 3.85898 21.1763 -0.00323614 -0.00101258 -0.00455274 3.15239 0.963465 0.938451 55 1 O 5.02837 9.28835 4.36165 0.00333272 -0.00157875 -0.00330839 8.29871 -6.5666 -10.6873 56 2 H 5.77227 9.71092 3.84389 0.0142653 -0.00741237 0.00764887 -1.31518 2.87847 0.660595 57 2 H 4.5291 8.65456 3.77082 0.00351553 0.00666308 -0.0122624 -0.759678 4.17647 -3.89361 58 1 O 11.3345 10.7097 8.79799 -3.99703e-05 -0.00678529 0.00120908 10.3742 -7.33353 -12.1739 59 2 H 11.4709 9.83017 9.25392 -0.0283864 -0.00892554 0.00541737 -8.6072 2.3461 3.02074 60 2 H 10.8172 10.5706 7.95351 0.00654098 0.00417904 -0.00461863 -1.56358 0.219099 1.05036 61 1 O 6.38816 13.8506 20.3187 -0.00231984 0.00177996 -0.00190664 1.98009 6.80708 5.74133 62 2 H 6.36664 14.105 21.2856 0.00105425 -0.0157573 0.00275675 1.79603 -3.09265 0.46878 63 2 H 7.14083 13.2119 20.1588 -0.00948179 -0.00356145 -0.0141018 -4.30396 -3.20827 -2.44943 64 1 O 20.2177 24.0179 3.34047 -0.00753857 -0.00389208 0.00354338 -9.88522 4.17402 2.7114 65 2 H 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0.00289097 -9.15341 2.6284 -5.24222 1433 2 H 11.6406 15.3285 11.7701 -0.000908227 0.0150327 0.00706261 0.31586 -2.44228 1.75072 1434 2 H 13.0747 14.5866 12.014 -0.0102661 -0.00598011 -0.00181153 3.13256 4.70205 0.829307 1435 1 O 6.0649 15.3325 24.0135 0.00290144 -0.00263992 0.00751682 -0.296138 4.77325 -3.6712 1436 2 H 6.71402 16.0863 24.116 0.0087007 -0.00361932 -0.0221955 1.24146 -3.55346 -1.50716 1437 2 H 5.16829 15.6967 23.7615 0.00473968 -0.00533742 -0.00290879 -0.237437 0.9693 2.68226 1438 1 O 3.45124 12.3855 18.1551 0.0026753 -0.00465782 -8.02024e-05 -7.65047 1.78525 -6.69819 1439 2 H 2.79748 12.6055 17.4311 0.00185583 -0.0324931 -0.00780136 4.59078 2.66742 -1.43448 1440 2 H 3.48026 13.1347 18.8169 -0.0287002 0.0015887 -0.0057715 1.32576 -2.34258 -1.57639 1441 1 O 24.5725 21.5455 23.4619 -0.00109337 0.00823188 -0.00415068 -2.1424 1.45464 1.71022 1442 2 H 0.565564 21.9251 23.6323 0.00120741 -0.00140343 0.00498061 0.574802 -1.83204 -2.00097 1443 2 H 23.9241 21.9244 24.1222 0.00329797 -0.0116076 0.0115992 -0.415907 5.90552 -5.93677 1444 1 O 2.85459 15.5499 1.63814 -0.000575617 0.0103028 -0.0106221 11.4053 -0.0674431 0.839847 1445 2 H 2.6988 16.5312 1.75141 0.00242599 0.00739791 0.0191761 5.53404 -0.163392 -11.3958 1446 2 H 3.66238 15.2781 2.16124 -0.0130756 -0.0116914 -0.00274451 1.19286 1.26272 -3.2684 1447 1 O 6.08258 19.0737 24.3041 -0.00411447 -0.00278549 -0.000970266 -5.5437 -5.32132 -6.21396 1448 2 H 5.3168 18.9923 23.6662 -0.0124183 0.0261432 0.00530511 4.37233 -0.393733 -2.46858 1449 2 H 6.93335 18.8352 23.8358 -0.0117787 0.00593485 -0.0193542 2.37664 3.14377 5.2446 1450 1 O 9.63993 17.7438 11.6246 -0.000999717 -0.004998 -0.000156399 2.81966 -6.9611 12.3277 1451 2 H 8.86717 17.7109 12.2584 -0.00191176 0.0155588 -0.000218829 0.459478 -0.0189795 -0.476862 1452 2 H 9.49574 18.478 10.9611 0.0130202 -0.00873707 -0.00732015 -0.0754559 -2.68998 -0.698915 1453 1 O 6.51342 8.39778 1.58316 0.0054667 0.00498921 0.00437033 -3.79903 2.68783 5.96229 1454 2 H 6.5329 7.75063 2.34529 -0.00517959 -0.00407134 -0.00306337 2.8956 -1.0656 -1.55538 1455 2 H 7.19152 9.11618 1.73849 0.017076 -0.00780334 0.0127321 2.3445 -2.78874 -2.99202 1456 1 O 16.6123 13.9701 20.3609 0.00383951 0.000729033 0.00102484 -7.1155 -7.14246 -8.72117 1457 2 H 17.0771 13.0969 20.2142 -0.00213653 -0.00623573 0.0236423 -0.260505 1.11667 0.547279 1458 2 H 15.6238 13.8211 20.3879 0.00407657 0.00465834 0.0299802 1.26751 2.77997 3.55875 1459 1 O 20.7579 14.236 16.9006 0.000182272 -0.0029126 -0.00444084 13.3535 -11.3659 -4.05735 1460 2 H 20.2028 13.9294 17.6738 0.0033013 0.00535766 0.00103953 -1.5011 9.76398 1.85794 1461 2 H 21.665 14.5027 17.2264 -0.012688 0.0413068 -0.00509208 -5.06223 6.45434 -5.4302 1462 1 O 14.0065 8.64396 1.47493 -0.00300515 -0.00671247 0.00803933 2.91431 3.0451 -7.59005 1463 2 H 14.2868 9.1126 2.31272 -0.0149532 0.0119728 0.00152426 -3.50485 6.52519 -4.33931 1464 2 H 14.8181 8.3684 0.959754 0.0040575 0.00245871 0.0142864 1.36332 -1.81828 3.27997 1465 1 O 23.331 8.80877 20.0992 0.00339643 0.00361167 0.00288446 -0.425879 2.36992 -0.753265 1466 2 H 22.4095 8.74568 20.4825 -0.00202118 -0.0151107 -0.0132557 0.533344 1.66992 -2.49349 1467 2 H 23.8065 7.93872 20.2295 0.000574403 -0.00366395 -0.0353416 2.56081 5.95642 1.06329 1468 1 O 3.37481 0.404692 2.04713 0.00440151 -0.00011657 0.00674023 1.03294 -0.0756169 6.04646 1469 2 H 2.8414 0.40194 2.893 -0.00851225 -0.00551644 -0.00141566 3.03697 4.65621 1.51182 1470 2 H 4.34154 0.266209 2.26225 0.000935611 -0.00291289 0.0204952 -0.206033 -2.547 -2.41275 1471 1 O 21.6517 23.1728 12.8211 -0.00670715 0.000328307 0.00309806 0.522847 7.57196 -1.09464 1472 2 H 22.2598 23.4361 12.0721 -0.00523193 -0.0135343 -0.000562093 0.97195 -0.177267 1.13985 1473 2 H 22.1536 23.2064 13.6854 -0.00415508 0.00108879 0.00157529 -0.947674 -1.18768 0.531654 1474 1 O 11.0814 17.2765 4.59331 -0.00328974 0.00121602 -0.000874945 6.60924 -3.40643 6.62817 1475 2 H 11.3945 16.4135 4.9898 -0.0128211 0.000297844 0.00459868 -4.41344 -1.18593 1.35673 1476 2 H 10.1403 17.1733 4.27126 -0.00138328 0.00697119 -0.00824026 0.086783 4.42171 0.601837 1477 1 O 9.4456 16.1233 21.4991 -0.000424518 0.0060463 0.00403217 -12.551 -5.2989 5.15274 1478 2 H 10.3396 16.2105 21.0596 0.00311761 0.00928581 0.0119017 -1.50081 0.0475137 -0.564628 1479 2 H 8.72629 16.1913 20.8077 0.00544084 0.00266882 -0.00239236 -1.45365 1.52808 1.51037 1480 1 O 11.7291 9.41098 22.1432 -0.00330033 0.00526444 -0.00268527 3.80767 -21.11 10.3749 1481 2 H 10.903 9.87208 21.8192 -0.00278264 0.0181923 0.0144035 7.66461 4.70014 -6.21658 1482 2 H 12.0285 9.82755 23.0016 0.00117781 -0.0221354 0.009097 4.54756 5.30946 -6.64403 1483 1 O 9.94598 8.98022 24.4858 0.00892354 -0.00578556 -0.00117077 -4.50704 -0.0767182 -1.83363 1484 2 H 10.5014 8.72303 0.360348 0.00754844 -0.0125321 -0.00241246 -1.30153 0.242282 0.522646 1485 2 H 10.543 9.16413 23.7049 0.00958402 -0.010258 -0.00170248 0.317849 -2.33306 -0.131517 1486 1 O 20.7627 21.9725 21.5076 -0.000576352 -0.0010158 0.00225357 10.4997 -4.82746 5.75136 1487 2 H 20.2214 21.2843 21.9907 0.0115401 0.000765204 0.0183593 -3.00934 4.35729 0.828214 1488 2 H 20.4045 22.0883 20.5812 -0.0178098 -0.0113677 0.00763766 -2.68496 5.65012 3.54024 1489 1 O 4.23178 21.593 18.9846 -0.00396917 -0.00192084 0.000884827 -0.960312 8.49384 -9.03002 1490 2 H 5.14652 21.522 18.5868 -0.0107893 -0.012909 -0.0128307 0.0231209 1.28994 1.65714 1491 2 H 4.13889 20.9298 19.7273 0.00268901 0.00626939 0.00900622 0.923734 2.96757 1.14181 1492 1 O 1.66581 24.66 0.108 0.00459907 0.0047931 0.00528477 -0.749283 -5.37279 -5.04723 1493 2 H 2.26382 24.7639 0.902734 0.0153909 0.0141143 -0.00409614 1.41772 6.46566 -3.20823 1494 2 H 0.821021 0.257612 0.257051 -0.00211975 -0.0104873 0.0196186 -2.15136 -6.74281 1.93926 1495 1 O 12.41 16.3478 15.689 -0.00177053 0.000952188 0.00250928 -4.98315 4.4179 -5.44463 1496 2 H 12.0591 16.7212 14.8302 -0.00782287 0.00494006 0.00672392 2.70833 0.994883 -1.06106 1497 2 H 13.0489 16.9987 16.099 0.00613765 -0.00381447 -0.00225935 -2.20036 0.0620526 2.28804 1498 1 O 3.67922 17.0637 18.2993 0.00371548 -0.00396493 0.0052938 8.23132 -15.7479 13.607 1499 2 H 3.32314 17.8107 18.8607 0.0147746 -0.00257249 0.0104716 -5.1222 1.48678 -6.69388 1500 2 H 4.42273 17.4045 17.7238 -0.00370969 -0.00674953 -0.00587295 -8.17023 1.25188 -8.21587 1501 1 O 10.9181 4.41501 16.0307 -0.000363022 0.000691461 -0.00133893 -1.69688 -5.51835 2.27838 1502 2 H 10.1344 3.97752 16.4716 -0.00200084 -0.00652794 -0.0114325 -0.827298 1.75949 0.083133 1503 2 H 10.5946 5.11516 15.3942 0.00219723 0.0148922 0.0130124 1.15535 0.609987 2.13333 1504 1 O 9.62859 18.6446 19.2187 0.000859402 -0.000696378 -0.00280849 3.60296 -1.27003 -0.475534 1505 2 H 10.4723 18.1874 19.5001 -0.00507825 -0.00270647 0.0116812 -0.961594 -0.741401 0.303507 1506 2 H 9.06235 18.0071 18.6961 -0.0031631 -0.00703863 0.00932524 -2.64412 0.747433 3.02561 1507 1 O 18.2191 8.66986 24.9152 0.0021289 -0.00373787 0.00381541 2.96803 5.52025 -4.37263 1508 2 H 17.2888 8.3646 0.20205 0.0063216 -0.0208846 -0.00292449 3.87657 -6.71245 1.71864 1509 2 H 18.2201 9.19069 24.0615 -0.00471799 0.0136643 0.0144613 -7.63338 1.62613 1.81569 1510 1 O 19.8833 14.4236 24.2245 -7.67426e-05 -0.0032131 0.00015365 7.7403 -0.281202 -6.93028 1511 2 H 20.2174 13.5315 24.5286 0.000158749 -0.00350454 -0.000990985 1.48004 2.28052 5.17277 1512 2 H 20.6162 14.9092 23.748 -0.00527261 -0.00937876 -0.0140395 -1.99102 -4.02267 -6.95558 1513 1 O 23.474 23.4584 15.4481 -0.00474133 0.00915089 -0.000226833 -5.18497 0.2044 0.578737 1514 2 H 23.7343 24.4074 15.2703 0.00692035 0.0110042 0.0268006 4.8411 -4.05136 -2.24354 1515 2 H 23.2817 23.3424 16.4225 -0.000555574 -0.0176202 -0.0025852 1.20439 2.58658 -1.19115 1516 1 O 12.3033 21.229 20.714 -0.000701528 -0.00158574 -0.000376951 -2.97732 3.43634 6.18909 1517 2 H 12.9183 20.4541 20.5681 -0.0210533 -0.0178098 -0.000112215 3.20755 4.52077 3.09319 1518 2 H 12.5772 21.9878 20.123 0.0269823 -0.00453656 0.00863432 -4.6658 -2.74369 -1.97909 1519 1 O 24.0022 0.03403 3.78848 -0.00404965 0.00171489 -0.00222138 3.99915 19.9804 2.41913 1520 2 H 23.3848 0.68655 3.34911 -0.000968369 -0.00172823 -0.0116149 -1.51424 -3.82582 -4.29119 1521 2 H 23.754 24.0209 3.51551 0.0173991 0.00157626 -0.0211987 6.5873 -0.119939 6.37792 1522 1 O 11.4121 16.7969 0.358614 -0.00265981 0.00327637 0.00264448 -8.90839 5.95074 -1.71538 1523 2 H 10.7189 17.1286 0.998593 -0.00446037 0.00953155 -0.00254911 4.15809 -1.16753 5.52323 1524 2 H 11.9311 17.5719 -0.00182218 0.000601255 -0.000549495 -0.000860466 2.61579 0.330514 4.64806 1525 1 O 1.74688 22.5902 18.1323 0.00462455 0.00434049 -0.000713953 -1.03665 7.76763 -1.14631 1526 2 H 1.59661 23.528 18.4451 0.0125996 -0.00106299 0.019179 2.41691 -2.40139 5.98861 1527 2 H 2.70213 22.3368 18.285 0.00179109 -0.00799138 -0.00361516 -3.17647 -6.14284 5.62898 1528 1 O 19.5208 16.3496 1.09318 -0.00533425 -0.000786583 -0.00354073 7.62909 -8.74681 5.58763 1529 2 H 19.7662 15.8451 1.92096 0.0318281 0.0070393 -0.00980954 -0.0587989 8.90457 1.945 1530 2 H 19.7167 15.7874 0.289726 0.0180426 0.0160672 -0.00969303 -8.18868 -3.69546 3.06222 1531 1 O 19.4701 1.01491 22.0023 0.0116022 -0.00501789 -0.00173046 7.92142 0.895945 4.6573 1532 2 H 20.0982 0.407917 22.4891 0.0185171 -0.013673 -0.0214767 0.0586012 0.275426 -1.41485 1533 2 H 19.721 1.04769 21.0348 -0.010768 0.00118897 -0.00731394 2.07807 5.06728 2.30191 1534 1 O 17.9493 16.8062 21.0391 0.00218312 -0.000826293 -0.0096336 -12.4268 1.57499 -7.89576 1535 2 H 17.8657 16.0055 21.6323 -0.00797252 0.00294492 -0.00598769 2.72669 2.70382 2.96611 1536 2 H 17.4359 16.6507 20.1951 -0.0222983 0.0127848 0.00271542 4.75864 -4.6678 -0.301719 ITEM: TIMESTEP 50015 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0411361 24.8755 -0.0411361 24.8755 -0.0411361 24.8755 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4188 23.2863 20.8335 -0.00322644 -0.00246981 0.000975765 2.31718 -4.01959 -0.272338 2 2 H 18.1586 23.1061 20.1853 0.00116322 -0.0192369 0.0106817 1.36509 -0.954042 3.04525 3 2 H 17.7196 23.0488 21.7572 -0.0182493 -0.00253755 0.00582698 -2.74857 2.47428 0.969586 4 1 O 2.34525 19.051 19.5022 -0.00481985 -0.00124499 5.73869e-06 7.43254 13.1553 -2.23619 5 2 H 2.48245 19.4801 18.6094 -0.0161455 0.00724689 0.0023689 -3.86171 -0.867565 -1.0577 6 2 H 2.30332 19.7575 20.2087 -0.0168605 -0.0066651 0.00468473 -2.7568 1.46621 -1.64784 7 1 O 4.19206 3.11818 0.85543 -0.000202655 0.00280838 0.00163788 -9.0217 -6.24659 5.6593 8 2 H 3.57568 2.39515 1.16743 0.0207934 -0.0254102 -0.0224448 4.97206 -0.393025 -2.75707 9 2 H 3.7559 3.63232 0.116883 -0.000407398 -0.00848158 -0.00608652 1.85856 0.680594 0.289283 10 1 O 6.69752 23.2677 24.8602 0.00180585 -0.00455113 0.00248873 -2.05211 3.59219 -4.029 11 2 H 6.65411 22.2805 0.0974492 0.0071233 -0.00163423 0.0224785 -0.116825 2.05457 4.59605 12 2 H 7.62752 23.5233 24.596 0.00259074 -0.00362489 0.00617972 -1.35931 -0.978382 -5.58013 13 1 O 7.65785 2.58227 4.43524 0.0014676 -0.00404239 -0.00510382 4.08768 4.59859 0.0388166 14 2 H 8.58361 2.23214 4.2924 0.00984074 0.00762807 0.0204636 -3.05585 -1.22107 -3.21201 15 2 H 7.22836 2.08984 5.19226 -0.00131255 0.0132157 0.0045204 -1.09387 2.1309 -0.841192 16 1 O 17.53 14.9209 22.9019 -0.00165489 0.00460557 0.00103135 0.76295 -4.84831 8.32115 17 2 H 18.3898 14.7531 23.3842 0.000516343 0.00204749 -0.00376091 0.85898 -0.861736 -1.2968 18 2 H 17.3033 14.1264 22.3385 -0.0061949 0.00604766 0.000846435 1.88536 2.64114 -4.258 19 1 O 14.4202 22.7868 23.1694 0.00167386 -0.00216748 0.00182419 -11.9647 -13.5041 -4.02993 20 2 H 14.7443 21.9496 23.6098 0.000396586 -0.00959794 -0.0113901 1.06272 0.136389 -0.992581 21 2 H 13.6287 22.5766 22.5955 0.00947619 0.00581064 -0.0118213 1.92006 -1.71871 -2.30858 22 1 O 16.9037 1.5316 22.2196 -0.0101221 0.00507684 0.00611149 -6.52621 6.21185 -3.7224 23 2 H 16.479 1.39655 21.3244 -0.0156701 0.00990034 0.00802735 0.601041 -0.804399 -0.373148 24 2 H 17.8987 1.50442 22.124 -0.0106626 0.0100219 -0.0009146 -0.582852 -7.94703 2.35148 25 1 O 1.32077 3.54018 0.107321 -0.00851294 0.00107978 -0.00208614 12.0436 6.04145 7.555 26 2 H 0.783015 3.11441 24.2963 0.0188638 -0.0113414 -0.0150712 -1.80693 0.269529 5.99925 27 2 H 1.43809 4.51334 24.8259 -0.00887866 -0.000423725 -0.0096146 1.03078 -0.0692781 -0.829161 28 1 O 6.33759 14.0673 3.97675 -0.00318243 -0.00172347 0.00473297 0.529798 1.49373 -12.3894 29 2 H 6.91443 14.0405 3.16033 0.00346342 -0.0285309 0.0103254 -0.201163 0.53666 1.38909 30 2 H 5.71432 14.8472 3.91902 -0.00102566 -0.00218299 -0.0248295 5.0864 1.63919 2.36641 31 1 O 8.65569 1.49698 21.4636 -0.000211738 -0.00599177 0.00333279 16.6185 10.9503 -2.13717 32 2 H 8.98605 1.41673 20.5232 -0.0306358 -0.029219 -0.0052812 -6.07943 -5.74337 1.87024 33 2 H 7.69206 1.76418 21.4567 0.00275133 0.00530976 0.0280778 0.203719 -9.0829 2.97701 34 1 O 8.06182 8.5811 6.28771 -0.000150333 0.00501546 -0.000491109 0.565632 0.329129 4.63701 35 2 H 8.91234 9.06179 6.5012 -9.11921e-05 0.00730865 -0.00598186 0.214118 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2 H 14.1996 4.42458 1.79397 -0.00186495 0.012284 -0.0131843 3.8884 4.90418 -0.498372 1405 1 O 11.5605 12.6528 0.277762 -0.00587817 -0.000157185 -0.00203107 -1.26967 -4.78669 -5.84553 1406 2 H 10.9084 12.9865 24.5137 -0.016027 -0.00767743 0.00401083 1.86956 3.60711 0.38397 1407 2 H 11.4332 13.1528 1.13441 0.000565922 0.00275777 -0.00278361 -1.78938 -4.80427 1.85414 1408 1 O 1.92128 13.1407 15.8726 0.00407565 0.00392183 -0.00634613 8.15326 -8.4723 4.48931 1409 2 H 1.07541 12.8818 15.4063 -0.00648114 0.0348163 -0.00432444 3.88919 0.525364 -0.886392 1410 2 H 2.69598 13.0125 15.2534 -0.00207031 -0.024567 -0.00811917 -1.16333 0.0771058 1.38391 1411 1 O 15.7486 7.071 3.52048 -0.005255 -0.00157938 0.00391486 -4.14523 1.91734 7.73016 1412 2 H 16.4809 6.4165 3.33245 -0.00258966 0.00284033 -0.00101126 -1.35404 -0.222562 -1.89195 1413 2 H 16.1462 7.96046 3.74582 -0.00927563 0.00276485 -0.00622269 0.401309 0.228799 -2.60819 1414 1 O 21.6318 24.3499 23.0139 0.00982595 -0.000988353 0.00348183 -2.04287 -0.523714 -12.4492 1415 2 H 22.175 24.106 23.8173 -0.00342945 -0.000952366 0.012427 -3.5336 -3.56731 -0.330867 1416 2 H 21.453 23.5294 22.4709 0.0234922 -0.000107752 -0.00235841 -5.91457 0.878574 0.743086 1417 1 O 9.46208 21.193 20.3877 -0.00896654 0.00506683 -0.000352017 -0.597962 1.11127 5.29073 1418 2 H 10.4151 21.4124 20.5967 -0.010059 -0.00161672 0.0116046 0.341559 -1.23273 -2.23218 1419 2 H 9.38587 20.2223 20.1595 -0.0109546 0.00819317 -0.0128656 -0.360412 1.72295 -4.75683 1420 1 O 23.5461 0.772953 21.5608 0.00208281 -0.00578096 0.00202835 2.84438 2.96951 -0.833293 1421 2 H 23.2292 1.26688 20.7511 -0.00559039 0.0107007 0.0150747 0.035124 -4.96065 -1.6366 1422 2 H 22.7575 0.444148 22.0805 0.00684902 -0.00361773 0.0106045 1.44314 -2.43991 -0.275896 1423 1 O 4.13749 19.1184 22.4039 -0.000186552 0.00555813 0.00552697 -5.21241 8.5416 5.53259 1424 2 H 3.41756 19.791 22.2328 -0.0109113 0.00274827 0.0395618 1.56794 -2.66314 -2.13312 1425 2 H 3.72615 18.217 22.539 0.0110687 0.000531527 0.00614206 0.77664 1.5131 7.42361 1426 1 O 12.7401 10.3355 24.3708 -0.00246803 -0.00717256 -0.00455571 8.01219 10.5055 6.78539 1427 2 H 12.3189 11.2073 24.6211 0.0127504 0.00418788 -0.0185144 -0.273067 -1.71701 2.03375 1428 2 H 13.2798 9.9931 0.223319 -0.00277331 -0.000784219 -0.00150713 -5.48138 -4.71139 2.06272 1429 1 O 5.28496 21.7626 14.9688 0.00342855 -0.000617863 0.00420869 2.39559 -8.87173 -6.01557 1430 2 H 5.10312 22.7422 15.0554 -0.00113429 -0.0022293 0.0126554 -1.04401 -1.192 1.57385 1431 2 H 4.84353 21.4134 14.1423 -0.0135716 -6.26896e-05 0.0130755 -0.613441 -0.696709 1.16616 1432 1 O 12.572 15.231 11.4335 -0.00391848 0.00349951 0.00275441 -8.8321 2.6159 -5.21619 1433 2 H 11.6398 15.3431 11.7775 -0.00079938 0.0140056 0.00775506 0.208881 -2.51128 1.58338 1434 2 H 13.0651 14.5816 12.0124 -0.00894947 -0.0040894 -0.00147613 3.21467 4.40971 0.78729 1435 1 O 6.0677 15.33 24.0211 0.00290199 -0.00251593 0.00740989 0.323513 4.72259 -4.54466 1436 2 H 6.72289 16.082 24.0937 0.00913798 -0.00507311 -0.0226419 0.862638 -3.45 -0.636479 1437 2 H 5.17288 15.6917 23.7593 0.00462015 -0.00490464 -0.00173958 -0.340005 1.11764 2.95217 1438 1 O 3.45369 12.3809 18.155 0.00246219 -0.00462538 -0.000250792 -8.66168 0.719982 -6.34746 1439 2 H 2.80016 12.5736 17.423 0.00377085 -0.031148 -0.00840648 4.63558 3.8244 -1.47861 1440 2 H 3.45171 13.1358 18.8109 -0.0279291 0.000661729 -0.00641843 2.39877 -2.12427 -1.53879 1441 1 O 24.5716 21.5538 23.458 -0.00112818 0.00824734 -0.00410946 -0.514293 -0.314303 1.46348 1442 2 H 0.566724 21.9235 23.637 0.0013956 -0.00201604 0.00416174 0.331512 -1.11916 -1.94611 1443 2 H 23.9275 21.9142 24.1327 0.00301212 -0.00894487 0.00906795 -0.962442 6.92768 -6.26318 1444 1 O 2.85403 15.5602 1.62738 -0.000304268 0.0102417 -0.0105842 9.34942 -4.6582 2.11085 1445 2 H 2.70224 16.5386 1.76807 0.00480493 0.00749772 0.0143262 5.92739 0.64186 -11.9783 1446 2 H 3.64943 15.2667 2.15767 -0.0124264 -0.0109825 -0.00413955 1.9393 2.15649 -3.45228 1447 1 O 6.0783 19.0709 24.3033 -0.00426957 -0.00290671 -0.00113427 -6.29674 -3.93482 -6.32345 1448 2 H 5.30519 19.0184 23.6711 -0.0105911 0.0257568 0.00421182 4.43537 -1.47654 -2.80082 1449 2 H 6.92199 18.8418 23.8177 -0.0106837 0.00715659 -0.0170403 2.90337 2.74088 5.91066 1450 1 O 9.63892 17.7388 11.6246 -0.000922361 -0.00517988 0.000167024 3.10142 -6.92321 12.4074 1451 2 H 8.8653 17.7265 12.2581 -0.001717 0.0155157 -0.000423074 0.47953 -0.193713 -0.507158 1452 2 H 9.5087 18.4688 10.9536 0.0129666 -0.0098398 -0.00757494 -0.187153 -2.62034 -0.526308 1453 1 O 6.51876 8.40275 1.58746 0.00536851 0.0050512 0.00451705 -3.73814 2.027 5.23597 1454 2 H 6.52823 7.74627 2.34176 -0.00396468 -0.00447144 -0.00366885 2.95976 -0.860846 -1.36094 1455 2 H 7.20901 9.10775 1.75046 0.0179208 -0.00886882 0.0114448 1.7202 -2.34241 -3.21489 1456 1 O 16.6161 13.9707 20.3619 0.0036437 0.000538726 0.000813504 -7.87861 -7.41528 -7.4463 1457 2 H 17.075 13.0909 20.2381 -0.00217977 -0.00571254 0.0237474 0.0528898 1.40617 -0.048666 1458 2 H 15.6282 13.8264 20.4187 0.00466474 0.00582679 0.0313315 1.56508 2.84839 2.94206 1459 1 O 20.7584 14.233 16.8962 0.000538349 -0.00317091 -0.00451289 13.8771 -8.37393 -1.43009 1460 2 H 20.2059 13.9368 17.6753 0.00261863 0.00907625 0.00157284 -1.7892 8.15118 0.711322 1461 2 H 21.6514 14.5454 17.2203 -0.0147634 0.0434782 -0.00756432 -4.93296 3.99433 -6.47991 1462 1 O 14.0036 8.63724 1.48272 -0.00292182 -0.00661351 0.00784896 3.47379 4.55716 -7.01022 1463 2 H 14.2711 9.12588 2.3132 -0.0164307 0.0145654 -0.000328126 -3.60946 5.96254 -4.58634 1464 2 H 14.8225 8.37043 0.974561 0.00462439 0.00175761 0.0156494 1.36673 -1.56054 3.28246 1465 1 O 23.3346 8.81236 20.1022 0.0033856 0.00366849 0.00284662 -0.419142 1.95681 -2.15566 1466 2 H 22.4077 8.73086 20.4688 -0.00174505 -0.0143325 -0.0141546 0.79776 2.08476 -1.83359 1467 2 H 23.8077 7.93623 20.1945 0.00169369 -0.00120225 -0.0345401 2.83194 5.90572 2.81029 1468 1 O 3.37909 0.404406 2.0538 0.00442423 -0.000114442 0.00688975 0.682051 0.238977 5.35352 1469 2 H 2.83338 0.397221 2.89176 -0.00719656 -0.00358657 -0.000707155 3.30504 4.64405 1.90236 1470 2 H 4.34232 0.262597 2.2821 0.000881743 -0.00399847 0.0193937 -0.0538175 -2.68258 -2.90131 1471 1 O 21.6452 23.1733 12.8241 -0.00668609 0.000519331 0.00307448 1.12184 7.03523 -0.724804 1472 2 H 22.2549 23.4227 12.0718 -0.00485845 -0.0135398 -8.56163e-05 0.829203 0.155394 1.15609 1473 2 H 22.1494 23.2074 13.6871 -0.0045527 0.000663872 0.00180791 -0.966777 -0.860032 0.588619 1474 1 O 11.0782 17.2777 4.59241 -0.00311739 0.00112092 -0.000690751 6.58879 -3.87286 7.46281 1475 2 H 11.3808 16.4136 4.99458 -0.0146278 -0.000169573 0.00513304 -4.28782 -1.06628 1.21643 1476 2 H 10.1389 17.1813 4.26303 -0.00134278 0.00879028 -0.00793734 0.10878 4.34079 0.860348 1477 1 O 9.44497 16.1293 21.5033 -0.000749253 0.00591403 0.00416473 -12.2814 -4.84782 4.96405 1478 2 H 10.3424 16.2198 21.0715 0.00248793 0.00923639 0.0116146 -1.53413 -0.288626 -0.822524 1479 2 H 8.73138 16.1944 20.8057 0.00480244 0.00327845 -0.00174669 -1.62405 1.40839 1.60139 1480 1 O 11.7259 9.41593 22.1408 -0.00318726 0.00469086 -0.00242215 4.85658 -22.7824 9.76211 1481 2 H 10.9018 9.89121 21.8324 0.000367726 0.0200364 0.0117813 7.51538 4.17929 -6.42214 1482 2 H 12.0306 9.80648 23.0095 0.00301315 -0.0196305 0.00637895 4.29509 6.76662 -6.45503 1483 1 O 9.95481 8.97438 24.4848 0.00879916 -0.00579765 -0.00122316 -5.0508 -0.818202 -2.16684 1484 2 H 10.5086 8.71049 0.357875 0.00701702 -0.0123406 -0.0021752 -1.26139 0.684629 0.621295 1485 2 H 10.5526 9.15334 23.7033 0.00969497 -0.0111768 -0.00175006 0.213614 -2.09058 -0.0972089 1486 1 O 20.7624 21.9715 21.5101 -0.000301589 -0.00114382 0.00240647 10.5161 -4.95783 5.93017 1487 2 H 20.2324 21.2861 22.0094 0.0102305 0.00253532 0.018622 -3.30448 4.17121 0.431497 1488 2 H 20.3862 22.0783 20.5897 -0.0187863 -0.00896354 0.00907339 -2.0144 5.93716 3.37494 1489 1 O 4.22769 21.5913 18.9855 -0.00399444 -0.00170172 0.000653882 -0.95182 8.2738 -8.63642 1490 2 H 5.13563 21.5095 18.5744 -0.0107694 -0.0124318 -0.0121601 0.0763149 1.01343 1.57825 1491 2 H 4.14166 20.9368 19.7366 0.00304639 0.00748003 0.00943285 0.797332 2.86353 0.910836 1492 1 O 1.67025 24.6649 0.113046 0.00458379 0.00465506 0.00515555 -0.442463 -5.20869 -4.8618 1493 2 H 2.27937 24.7795 0.89781 0.01581 0.0167188 -0.0053669 0.596348 6.07846 -2.91323 1494 2 H 0.818292 0.245554 0.276902 -0.00286733 -0.0132102 0.0203708 -1.44996 -6.37348 1.6786 1495 1 O 12.4081 16.3489 15.6915 -0.00190163 0.00106543 0.00236244 -5.03364 4.23744 -5.79789 1496 2 H 12.0518 16.7264 14.8367 -0.00665204 0.00535223 0.00624742 2.9355 0.989442 -1.237 1497 2 H 13.0546 16.995 16.0973 0.00520347 -0.00378693 -0.00125003 -2.3027 0.0718914 2.57581 1498 1 O 3.68292 17.0596 18.3048 0.00394325 -0.00436775 0.00564284 9.16856 -15.038 13.0592 1499 2 H 3.33673 17.8085 18.8699 0.0125198 -0.0019262 0.00766157 -5.74664 1.62801 -6.84897 1500 2 H 4.41721 17.398 17.7163 -0.00712187 -0.00625855 -0.00915215 -8.26911 1.11597 -7.58203 1501 1 O 10.9177 4.41552 16.0295 -0.0004102 0.000544727 -0.00128282 -1.90923 -5.70692 2.01906 1502 2 H 10.1322 3.97123 16.4602 -0.00234835 -0.00572204 -0.0113017 -0.846425 2.1256 0.550998 1503 2 H 10.597 5.13008 15.4077 0.00268844 0.0151157 0.0139017 1.21071 0.462244 2.14741 1504 1 O 9.62946 18.644 19.216 0.000949902 -0.000733178 -0.00281345 3.31368 -1.54069 0.110831 1505 2 H 10.467 18.1846 19.5119 -0.00543209 -0.00298683 0.0117028 -0.741611 -0.608544 -0.202765 1506 2 H 9.05859 18.0003 18.7062 -0.00425849 -0.00664628 0.0105284 -2.63266 1.14524 2.76824 1507 1 O 18.2214 8.66614 24.9191 0.00219265 -0.00359769 0.00370011 1.89652 5.21936 -4.46473 1508 2 H 17.296 8.34227 0.199311 0.00796209 -0.0235748 -0.00226043 4.02561 -6.24261 1.48187 1509 2 H 18.2139 9.20465 24.0765 -0.00788941 0.0142038 0.0152103 -7.64561 0.968556 1.78851 1510 1 O 19.8835 14.4204 24.2248 0.000135563 -0.00321853 -4.62644e-05 8.4965 -0.117617 -8.35924 1511 2 H 20.218 13.5284 24.5288 0.000786262 -0.00255248 0.00114282 1.54339 2.30783 5.10864 1512 2 H 20.6106 14.8991 23.7326 -0.00608033 -0.0110586 -0.0167692 -1.89903 -4.06803 -6.19207 1513 1 O 23.4693 23.4677 15.4479 -0.00486813 0.00914949 -0.000210594 -4.4879 -0.35862 0.664341 1514 2 H 23.7424 24.4177 15.2967 0.00893909 0.00929331 0.0257053 4.88336 -4.1957 -3.04213 1515 2 H 23.2815 23.3255 16.4197 -8.94235e-05 -0.016452 -0.00303191 1.04179 3.0477 -0.960343 1516 1 O 12.3026 21.2276 20.7138 -0.000787641 -0.00150378 -0.00021075 -3.60475 2.84017 6.52325 1517 2 H 12.8979 20.4373 20.5687 -0.0195706 -0.015931 0.00119317 3.943 4.53721 3.19646 1518 2 H 12.6032 21.9828 20.1313 0.0248987 -0.00553757 0.00778841 -5.38182 -2.07789 -2.09946 1519 1 O 23.9984 0.0358323 3.78617 -0.0039372 0.00224578 -0.00216983 4.62101 20.6114 1.53457 1520 2 H 23.3836 0.683863 3.33648 -0.00160188 -0.00332508 -0.0133289 -1.53785 -3.86752 -3.96352 1521 2 H 23.7729 24.0226 3.49551 0.0199979 0.00153163 -0.0183894 5.9283 -0.0956117 7.1648 1522 1 O 11.4093 16.8003 0.361067 -0.00289767 0.00342554 0.00259668 -9.26862 5.44108 -1.95374 1523 2 H 10.7153 17.1379 0.99703 -0.00270871 0.00905943 -0.000200894 4.28323 -1.11036 5.79175 1524 2 H 11.9322 17.5715 -0.00189236 0.00171214 -0.000424359 0.00109824 2.73649 0.272595 4.78965 1525 1 O 1.75134 22.5947 18.1316 0.00460732 0.00454232 -0.000733175 -0.304375 7.64558 -0.32004 1526 2 H 1.60956 23.5266 18.4656 0.0135137 -0.0021161 0.0214916 1.9832 -2.67237 5.1479 1527 2 H 2.70313 22.3277 18.2827 0.00042993 -0.01053 -0.00129255 -3.38243 -6.08602 5.56298 1528 1 O 19.5157 16.3488 1.08955 -0.00510234 -0.000986837 -0.00338997 10.1343 -6.56385 5.95994 1529 2 H 19.7981 15.854 1.9114 0.0314305 0.0105648 -0.00900432 -1.86743 8.07977 1.93788 1530 2 H 19.7331 15.8027 0.280498 0.0144444 0.0141503 -0.00840946 -9.15386 -5.54585 3.12542 1531 1 O 19.4819 1.00974 22.0007 0.0117826 -0.00499002 -0.00161237 5.8137 1.26139 4.38282 1532 2 H 20.1168 0.394132 22.4675 0.0184839 -0.0134846 -0.0219667 -0.224411 0.636353 -0.939543 1533 2 H 19.7107 1.04977 21.0281 -0.00980922 0.00321993 -0.00634579 2.54495 4.71793 2.36519 1534 1 O 17.9513 16.8054 21.0295 0.00185899 -0.000774891 -0.00982227 -12.3731 2.3603 -6.48335 1535 2 H 17.8584 16.009 21.6271 -0.00676969 0.00396708 -0.00486437 3.07139 2.22017 2.44816 1536 2 H 17.4146 16.6626 20.1979 -0.0202663 0.0107623 0.00244288 5.03898 -5.08121 -1.01231 ITEM: TIMESTEP 50016 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0413329 24.8757 -0.0413329 24.8757 -0.0413329 24.8757 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4156 23.2839 20.8346 -0.00317294 -0.00257674 0.000972692 1.78905 -4.14632 0.0326937 2 2 H 18.1602 23.0869 20.1967 0.00168368 -0.0195199 0.0119124 1.14229 -0.403985 2.88142 3 2 H 17.7009 23.047 21.7633 -0.0193009 -0.00149737 0.00617534 -2.31282 2.53828 0.707166 4 1 O 2.34037 19.05 19.5023 -0.00463935 -0.000898461 -5.07029e-05 6.39344 13.3523 -2.0803 5 2 H 2.46534 19.4873 18.6117 -0.0175404 0.0067793 0.00193049 -2.85422 -1.38755 -1.05537 6 2 H 2.28573 19.7513 20.2132 -0.0177995 -0.00605395 0.00399691 -1.76242 1.48039 -1.6676 7 1 O 4.19161 3.12076 0.85696 -0.000434651 0.00263038 0.00177034 -8.71965 -7.37981 4.46313 8 2 H 3.59737 2.3695 1.14424 0.0228475 -0.0253579 -0.0234233 4.91892 0.652649 -1.95077 9 2 H 3.75574 3.62384 0.110662 0.000291223 -0.00810342 -0.00587465 1.50766 1.144 0.733351 10 1 O 6.69921 23.2633 24.8629 0.00175567 -0.00446157 0.00238693 -1.79327 3.27811 -3.76776 11 2 H 6.66112 22.2795 0.120688 0.0070966 -0.000727856 0.0243409 -0.0139491 2.313 4.37102 12 2 H 7.62975 23.5196 24.6012 0.00204216 -0.00406337 0.00384603 -1.2846 -1.13325 -5.66589 13 1 O 7.65929 2.57813 4.43001 0.00155864 -0.00391036 -0.00508447 2.86841 5.51809 1.46457 14 2 H 8.59276 2.23936 4.31207 0.00857816 0.00701248 0.0189728 -3.03045 -1.7472 -3.97664 15 2 H 7.22674 2.10333 5.19649 -0.00172092 0.0139303 0.00409441 -0.873389 1.30832 -1.21262 16 1 O 17.5284 14.9255 22.9032 -0.00163521 0.00447583 0.00123581 0.75005 -5.09547 7.30998 17 2 H 18.3906 14.755 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3.74501 14.5123 19.7341 -0.00484056 -0.00200853 0.00226084 2.56574 3.00939 8.38723 1397 2 H 4.03192 15.3745 19.3165 -0.0065344 0.000895769 0.00712006 -6.1172 -0.504562 -4.98982 1398 2 H 4.54197 14.0471 20.1194 -0.00506584 0.00105429 0.00639518 4.91153 3.32074 -5.71166 1399 1 O 15.2827 2.23709 14.2376 -0.00113195 0.000619994 -0.0011037 -5.26899 0.485295 18.5725 1400 2 H 14.7849 2.81936 14.8804 -0.00167666 -0.0305293 0.0266267 1.70521 -4.65755 0.463799 1401 2 H 15.9041 1.63815 14.7428 -0.00305557 -0.0252065 -0.0294757 -2.29952 -1.31276 -5.05743 1402 1 O 15.0367 3.9835 1.47849 -0.00358097 0.000443158 -0.00182822 10.0626 -2.05916 -1.37249 1403 2 H 14.8603 3.49079 0.626347 -0.00305004 -0.00635797 0.00201534 -3.63206 -1.54685 1.79725 1404 2 H 14.1985 4.43775 1.78051 -0.000200599 0.014263 -0.0133369 4.13133 4.62739 -0.23304 1405 1 O 11.5546 12.6526 0.275462 -0.00590051 -0.000282695 -0.00218532 -0.410607 -4.81116 -5.94125 1406 2 H 10.8927 12.9796 24.5179 -0.015249 -0.00619483 0.00413283 1.88374 3.53864 0.202678 1407 2 H 11.4334 13.1546 1.13184 -0.000210619 0.000711225 -0.00197623 -1.95232 -5.05725 2.03678 1408 1 O 1.9253 13.1445 15.8664 0.00427757 0.00370432 -0.00624028 7.27015 -8.18076 3.6362 1409 2 H 1.06956 12.9167 15.4018 -0.0048133 0.0347195 -0.0046931 4.14875 -1.00217 -0.888611 1410 2 H 2.69351 12.9879 15.2456 -0.00250588 -0.0242984 -0.00756199 -0.934714 1.22456 1.30313 1411 1 O 15.7433 7.06936 3.52436 -0.00535173 -0.00152974 0.00411107 -3.2278 1.88666 7.25707 1412 2 H 16.4781 6.4192 3.3309 -0.0031636 0.00270525 -0.0017265 -1.41056 -0.429143 -1.55391 1413 2 H 16.1371 7.9632 3.73892 -0.00910649 0.00283166 -0.00726639 0.416393 0.0922978 -2.41874 1414 1 O 21.6417 24.349 23.0174 0.00976932 -0.000997288 0.00315297 -2.33345 -0.154964 -12.717 1415 2 H 22.171 24.1045 23.8298 -0.00489828 -0.00240993 0.0122504 -3.54251 -3.45524 -0.523714 1416 2 H 21.4754 23.5296 22.4688 0.0209771 0.000222755 -0.00206945 -6.211 0.713909 0.649902 1417 1 O 9.45306 21.1982 20.3875 -0.00898079 0.00509036 -0.000215926 -0.449749 0.664793 5.1187 1418 2 H 10.4051 21.4107 20.608 -0.00990002 -0.00207828 0.0106177 0.427205 -0.990675 -2.52648 1419 2 H 9.37479 20.231 20.1458 -0.0110559 0.00893107 -0.0147808 -0.124715 1.83 -4.46703 1420 1 O 23.5484 0.767027 21.563 0.0021625 -0.00569324 0.00201171 3.24009 3.76606 -0.449038 1421 2 H 23.2237 1.27638 20.766 -0.00563912 0.0085637 0.0142928 -0.268275 -5.33904 -2.13533 1422 2 H 22.7648 0.439834 22.0912 0.007437 -0.0046497 0.0104537 1.38782 -2.53126 -0.454029 1423 1 O 4.1371 19.1242 22.4096 -0.000327633 0.00576021 0.00570427 -5.57611 6.88653 8.00046 1424 2 H 3.40683 19.7933 22.272 -0.0101801 0.00174841 0.0383679 1.95838 -2.15523 -3.63087 1425 2 H 3.73724 18.2179 22.5469 0.0113588 0.0011484 0.00914733 0.61788 1.45899 7.05465 1426 1 O 12.7378 10.3284 24.3666 -0.00224567 -0.00689213 -0.00438529 9.00465 10.9742 6.26919 1427 2 H 12.3316 11.2111 24.6032 0.0124324 0.00338084 -0.0174929 -1.26292 -2.1727 2.89354 1428 2 H 13.2759 9.9913 0.222047 -0.00506656 -0.00270362 -0.000612573 -5.56714 -4.53644 2.24787 1429 1 O 5.2883 21.762 14.973 0.003476 -0.000834965 0.00405922 1.21716 -7.72863 -5.43469 1430 2 H 5.10166 22.7399 15.0684 -0.00149923 -0.00269308 0.0131779 -0.71403 -1.04196 0.94025 1431 2 H 4.82971 21.4134 14.1556 -0.0137026 -0.000410307 0.013538 -0.0137344 -0.978166 1.05846 1432 1 O 12.568 15.2346 11.4361 -0.00414553 0.00356696 0.00261935 -8.51341 2.5261 -5.12521 1433 2 H 11.639 15.3566 11.7856 -0.000732201 0.0129512 0.00838131 0.115038 -2.57335 1.43171 1434 2 H 13.0568 14.5784 12.0111 -0.00760252 -0.00231179 -0.00116173 3.27786 4.15636 0.728 1435 1 O 6.07051 15.3276 24.0286 0.00291811 -0.0023951 0.00728189 0.89527 4.52943 -5.27942 1436 2 H 6.73212 16.0763 24.0711 0.00941939 -0.00645869 -0.0227307 0.490528 -3.22452 0.215144 1437 2 H 5.17731 15.687 23.7584 0.00446575 -0.00440611 -0.000475554 -0.405311 1.28581 3.13866 1438 1 O 3.4559 12.3763 18.1548 0.00222681 -0.00462127 -0.00041236 -9.35089 -0.384014 -6.00758 1439 2 H 2.80474 12.5432 17.4144 0.00567413 -0.0293479 -0.00902535 4.5337 4.8579 -1.50075 1440 2 H 3.42414 13.136 18.8042 -0.0267388 -0.000158258 -0.00703623 3.34478 -1.82679 -1.43601 1441 1 O 24.5707 21.5622 23.4541 -0.00112253 0.00821674 -0.0040766 0.95188 -2.06434 1.06869 1442 2 H 0.568001 21.9214 23.6409 0.00148602 -0.00233951 0.00338045 0.103756 -0.43881 -1.81952 1443 2 H 23.9305 21.9068 24.1407 0.00251908 -0.00588407 0.00642956 -1.41401 7.82255 -6.45184 1444 1 O 2.8537 15.5705 1.61665 -8.54789e-05 0.0100627 -0.010517 7.38425 -9.08311 3.07958 1445 2 H 2.70812 16.5463 1.77974 0.00731586 0.00788872 0.00927353 6.16936 1.23988 -12.3707 1446 2 H 3.63726 15.2562 2.15265 -0.0114676 -0.00991653 -0.00557549 2.68395 2.98285 -3.46514 1447 1 O 6.07385 19.0681 24.3022 -0.00444245 -0.00299111 -0.0012988 -6.90405 -2.50667 -6.25375 1448 2 H 5.29541 19.044 23.675 -0.0087522 0.0249322 0.00296873 4.4279 -2.50443 -3.18989 1449 2 H 6.91182 18.8497 23.8021 -0.00938353 0.00820906 -0.0144726 3.36404 2.32805 6.46586 1450 1 O 9.638 17.7336 11.6249 -0.000838106 -0.0053606 0.000491297 3.34644 -6.87294 12.3912 1451 2 H 8.86363 17.742 12.2576 -0.00151338 0.0154041 -0.000636153 0.502049 -0.348641 -0.51938 1452 2 H 9.52158 18.4585 10.9459 0.0128684 -0.0109119 -0.0077595 -0.289896 -2.54217 -0.360722 1453 1 O 6.52399 8.40777 1.59187 0.00527278 0.00509517 0.00464379 -3.60826 1.31209 4.43522 1454 2 H 6.52479 7.74155 2.33765 -0.00273536 -0.00478282 -0.00419037 2.96454 -0.638101 -1.15077 1455 2 H 7.2272 9.09834 1.76107 0.0184969 -0.00973156 0.0100755 1.05047 -1.81182 -3.38597 1456 1 O 16.6198 13.9712 20.3628 0.00342944 0.000343876 0.000636906 -8.52452 -7.48868 -6.06316 1457 2 H 17.0729 13.0854 20.2619 -0.00210104 -0.00508729 0.023595 0.327081 1.60808 -0.692638 1458 2 H 15.6333 13.8328 20.4508 0.00536927 0.00700562 0.0324169 1.82811 2.82971 2.27845 1459 1 O 20.7593 14.2297 16.8917 0.000897835 -0.00334582 -0.00452157 13.6127 -4.98776 0.787943 1460 2 H 20.2083 13.9476 17.6771 0.00187554 0.0120547 0.00165224 -1.79191 6.19713 -0.329225 1461 2 H 21.6357 14.5897 17.2114 -0.0167102 0.0445778 -0.0103975 -4.443 1.29091 -7.16881 1462 1 O 14.0007 8.63062 1.4903 -0.00282366 -0.00647173 0.00767447 4.04662 6.31699 -6.37077 1463 2 H 14.2539 9.14163 2.31176 -0.0179302 0.0168943 -0.00227717 -3.61063 5.25464 -4.80445 1464 2 H 14.8275 8.3718 0.990711 0.00518458 0.00116788 0.0170108 1.33106 -1.28143 3.27252 1465 1 O 23.3381 8.816 20.1052 0.00337647 0.00371881 0.0027723 -0.29529 1.87461 -3.54148 1466 2 H 22.4063 8.7169 20.4544 -0.00136985 -0.013405 -0.0147746 1.01053 2.38824 -1.14949 1467 2 H 23.8102 7.93618 20.1607 0.00289577 0.00117567 -0.0330377 2.95944 5.55196 4.43869 1468 1 O 3.38338 0.404105 2.0606 0.00443781 -0.000103811 0.00702025 0.335765 0.574589 4.59474 1469 2 H 2.82672 0.394408 2.8913 -0.0057755 -0.00167251 0.000154024 3.54406 4.57937 2.24719 1470 2 H 4.34306 0.257849 2.30073 0.000889018 -0.00513476 0.0180993 0.088607 -2.79114 -3.3407 1471 1 O 21.6386 23.1741 12.8272 -0.00664922 0.000694683 0.00306236 1.72944 6.37262 -0.216189 1472 2 H 22.2504 23.4093 12.0719 -0.00454796 -0.0134018 0.000393132 0.668276 0.513292 1.15065 1473 2 H 22.1448 23.208 13.689 -0.00495039 0.000384271 0.00206007 -0.948025 -0.487337 0.625816 1474 1 O 11.0752 17.2789 4.59169 -0.00294728 0.00101446 -0.00048569 6.43495 -4.27372 8.22285 1475 2 H 11.3652 16.4133 4.99985 -0.0163673 -0.000576256 0.00560916 -4.08878 -0.893159 1.07612 1476 2 H 10.1376 17.1911 4.25514 -0.00128915 0.0105611 -0.00752842 0.150028 4.18859 1.11225 1477 1 O 9.44401 16.1352 21.5077 -0.00106614 0.00579371 0.00429231 -11.9499 -4.38127 4.77329 1478 2 H 10.3445 16.2291 21.0831 0.00185122 0.00904802 0.0112284 -1.53444 -0.621696 -1.04146 1479 2 H 8.73579 16.198 20.8045 0.0041013 0.00383172 -0.00107045 -1.75561 1.25641 1.65738 1480 1 O 11.7227 9.42027 22.1386 -0.00304975 0.00408314 -0.00217549 5.6749 -23.7157 9.11288 1481 2 H 10.9037 9.91208 21.843 0.00342527 0.0215822 0.00908173 7.21639 3.26259 -6.58856 1482 2 H 12.0345 9.78821 23.0147 0.00475464 -0.0165905 0.00376163 4.09487 7.8866 -6.15763 1483 1 O 9.9635 8.96852 24.4837 0.00866082 -0.00582824 -0.0012842 -5.57058 -1.49373 -2.49621 1484 2 H 10.5153 8.69823 0.355638 0.00651063 -0.0119702 -0.00190171 -1.18058 1.10359 0.697092 1485 2 H 10.5623 9.14168 23.7017 0.00976032 -0.0119959 -0.00178594 0.0983771 -1.853 -0.0751364 1486 1 O 20.7624 21.9705 21.5127 -2.93237e-05 -0.00127336 0.00256304 10.3072 -4.9437 6.03259 1487 2 H 20.2421 21.2896 22.0282 0.00883006 0.00421293 0.0187292 -3.44617 3.91115 0.0796577 1488 2 H 20.3672 22.0707 20.5996 -0.019464 -0.00646177 0.0104276 -1.24537 6.11955 3.14745 1489 1 O 4.22355 21.5899 18.9861 -0.00401892 -0.00148812 0.000434432 -0.901707 8.06955 -8.14945 1490 2 H 5.12476 21.4974 18.5627 -0.0107349 -0.0120745 -0.011526 0.0930911 0.7117 1.4803 1491 2 H 4.14474 20.945 19.7464 0.00334132 0.00863571 0.00975531 0.622827 2.70259 0.640062 1492 1 O 1.67466 24.6697 0.117944 0.00457708 0.00452247 0.00503087 -0.092549 -4.95354 -4.6972 1493 2 H 2.29514 24.7977 0.891657 0.0158775 0.0191263 -0.00649709 -0.27555 5.51689 -2.5307 1494 2 H 0.81494 0.230828 0.297431 -0.00331764 -0.0157607 0.0210067 -0.718899 -5.91137 1.37917 1495 1 O 12.4062 16.3501 15.6938 -0.00203328 0.0011741 0.00220612 -5.02575 4.06856 -6.16775 1496 2 H 12.0458 16.732 14.8428 -0.00539546 0.00576449 0.0057047 3.1209 0.99534 -1.37977 1497 2 H 13.0593 16.9913 16.0966 0.00422532 -0.00375394 -0.000124043 -2.41177 0.0881982 2.84979 1498 1 O 3.68684 17.0551 18.3107 0.00419515 -0.00474492 0.00597363 10.0771 -13.7864 12.2115 1499 2 H 3.34791 17.807 18.8763 0.0100115 -0.00127534 0.00482892 -6.3429 1.50854 -6.80163 1500 2 H 4.40825 17.3921 17.7057 -0.0105509 -0.00587792 -0.0121241 -8.25053 0.719822 -6.73473 1501 1 O 10.9173 4.41586 16.0283 -0.000462523 0.000393775 -0.00123478 -2.09036 -5.83995 1.6614 1502 2 H 10.1296 3.96582 16.4491 -0.00269771 -0.00477059 -0.0109649 -0.836174 2.46038 1.07508 1503 2 H 10.5999 5.14518 15.4221 0.00320057 0.0152765 0.0147954 1.25604 0.307776 2.15418 1504 1 O 9.63041 18.6433 19.2133 0.001032 -0.000775896 -0.00280334 2.96073 -1.72287 0.675545 1505 2 H 10.4614 18.1816 19.5237 -0.0056929 -0.00322085 0.011517 -0.513427 -0.518157 -0.695966 1506 2 H 9.05374 17.994 18.7174 -0.00534413 -0.00609417 0.0116244 -2.59692 1.51691 2.5094 1507 1 O 18.2237 8.66255 24.9229 0.0022258 -0.003467 0.00358217 0.628134 4.79225 -4.5721 1508 2 H 17.3049 8.31733 0.197165 0.00966111 -0.0260433 -0.00169429 4.15826 -5.64449 1.24656 1509 2 H 18.2045 9.219 24.0923 -0.0110511 0.0144607 0.0159484 -7.5859 0.265109 1.76359 1510 1 O 19.8838 14.4173 24.2248 0.000364993 -0.00322099 -0.000283648 9.04884 -0.0556298 -9.79488 1511 2 H 20.2192 13.5264 24.5312 0.00145223 -0.00157787 0.00323764 1.66516 2.38878 4.98431 1512 2 H 20.6043 14.8872 23.7148 -0.00683891 -0.0127389 -0.019142 -1.75419 -4.02468 -5.2354 1513 1 O 23.4646 23.477 15.4477 -0.00497521 0.00913379 -0.000192591 -3.67775 -0.884378 0.713458 1514 2 H 23.7525 24.4263 15.3218 0.010955 0.00753444 0.0242874 4.82717 -4.28165 -3.7975 1515 2 H 23.2818 23.3098 16.4166 0.000293312 -0.0151026 -0.00337965 0.802335 3.45887 -0.71428 1516 1 O 12.3017 21.2263 20.7138 -0.000890036 -0.00143718 -3.58765e-05 -4.22236 2.26027 6.8515 1517 2 H 12.8792 20.4225 20.5707 -0.0177996 -0.014056 0.00252781 4.59577 4.50189 3.23375 1518 2 H 12.627 21.977 20.1388 0.022537 -0.00625847 0.00689506 -6.0048 -1.39393 -2.20721 1519 1 O 23.9947 0.0381522 3.78388 -0.0038083 0.00279148 -0.00214057 5.25538 21.1114 0.71358 1520 2 H 23.3819 0.67955 3.32218 -0.0022361 -0.0049384 -0.0148956 -1.51745 -3.90481 -3.58139 1521 2 H 23.7943 24.0243 3.47847 0.0222902 0.0015064 -0.0152775 5.11061 -0.0263744 7.83433 1522 1 O 11.4062 16.8038 0.363448 -0.00314341 0.00356314 0.00254511 -9.51094 5.06576 -2.00218 1523 2 H 10.7135 17.1468 0.997851 -0.000922097 0.00859272 0.0022276 4.32583 -1.14101 5.90932 1524 2 H 11.9345 17.5712 3.82606e-06 0.00286069 -0.000335223 0.00309508 2.79694 0.157005 4.83123 1525 1 O 1.75577 22.5995 18.131 0.00461228 0.0047386 -0.000727845 0.661792 7.34376 0.731086 1526 2 H 1.62332 23.5241 18.4882 0.0142267 -0.00326955 0.0234363 1.44799 -2.88455 4.21564 1527 2 H 2.7027 22.3161 18.2826 -0.00102491 -0.0130263 0.000970689 -3.62741 -5.93846 5.34217 1528 1 O 19.5108 16.3478 1.08606 -0.00481168 -0.00112596 -0.00323161 12.1184 -4.07148 6.16709 1529 2 H 19.8293 15.8663 1.90264 0.0303365 0.0136815 -0.00821295 -3.41294 6.93377 1.87776 1530 2 H 19.7458 15.8158 0.272545 0.0105228 0.0114654 -0.00708514 -9.74586 -7.39485 3.25792 1531 1 O 19.4938 1.00459 21.9993 0.0119096 -0.00495347 -0.0015019 3.84656 1.55694 4.07245 1532 2 H 20.1354 0.380589 22.4455 0.0183466 -0.0131462 -0.0222503 -0.442553 0.99844 -0.420013 1533 2 H 19.7016 1.05379 21.0224 -0.00865493 0.00510037 -0.00535779 3.01956 4.34147 2.39711 1534 1 O 17.9531 16.8048 21.0197 0.00153905 -0.000702747 -0.00997365 -12.1031 3.16067 -5.04814 1535 2 H 17.8523 16.0135 21.6229 -0.00544836 0.00478818 -0.00396138 3.29705 1.73491 1.90408 1536 2 H 17.3955 16.6724 20.2002 -0.0181351 0.00858045 0.00188613 5.23565 -5.43457 -1.67093 ITEM: TIMESTEP 50017 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.041549 24.8759 -0.041549 24.8759 -0.041549 24.8759 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4126 23.2815 20.8357 -0.00313403 -0.00268614 0.000977978 1.20011 -4.20927 0.367504 2 2 H 18.1622 23.0674 20.2094 0.00211244 -0.0195747 0.0130652 0.923091 0.144928 2.6695 3 2 H 17.6812 23.0462 21.7698 -0.0201645 -0.000440808 0.00641423 -1.84324 2.55287 0.442232 4 1 O 2.33564 19.0494 19.5023 -0.00448732 -0.000549629 -0.00010452 5.25317 13.3291 -2.03526 5 2 H 2.44704 19.4939 18.6135 -0.0185066 0.0061231 0.00149635 -1.79653 -1.77594 -1.0369 6 2 H 2.26739 19.7456 20.2169 -0.0183245 -0.00543543 0.00330892 -0.762824 1.50137 -1.64835 7 1 O 4.19092 3.12313 0.858588 -0.000654021 0.00242433 0.00187113 -8.05523 -8.3893 3.23731 8 2 H 3.62108 2.34411 1.12021 0.0248346 -0.02488 -0.0240632 4.64917 1.65683 -1.12595 9 2 H 3.75619 3.61582 0.104726 0.000821019 -0.00754546 -0.00548032 1.04494 1.54649 1.16821 10 1 O 6.70084 23.2591 24.8654 0.00171237 -0.00438032 0.00229338 -1.52569 2.95414 -3.39634 11 2 H 6.66812 22.2794 0.145724 0.00711319 0.000284599 0.0260906 0.091999 2.56543 4.05297 12 2 H 7.63144 23.5155 24.6041 0.00151914 -0.00457707 0.00147963 -1.23599 -1.34077 -5.73703 13 1 O 7.66081 2.57412 4.42481 0.00161557 -0.00375345 -0.00502965 1.47857 6.49801 2.74995 14 2 H 8.60064 2.24583 4.33008 0.00734104 0.00618313 0.0171834 -2.93252 -2.25065 -4.65053 15 2 H 7.22475 2.11735 5.20021 -0.00202094 0.0142911 0.00353648 -0.571677 0.426259 -1.47669 16 1 O 17.5269 14.9299 22.9047 -0.00161514 0.0043396 0.00141221 0.791797 -5.34213 6.17543 17 2 H 18.3916 14.7566 23.3761 0.00101839 0.00148789 -0.00450428 0.345433 -0.489973 -0.473387 18 2 H 17.2928 14.1407 22.3369 -0.00438072 0.00814282 -0.00269683 2.47069 2.41037 -4.24952 19 1 O 14.423 22.7821 23.1731 0.000999854 -0.00289164 0.00157574 -13.7929 -14.0814 -5.45766 20 2 H 14.7462 21.931 23.5867 0.00155329 -0.00922042 -0.0119168 1.72055 0.76977 -0.264775 21 2 H 13.6493 22.587 22.5703 0.0111209 0.00407397 -0.0136255 2.04378 -2.45315 -2.03983 22 1 O 16.8833 1.54171 22.232 -0.01038 0.00540047 0.00589167 -3.30191 6.08279 -4.72489 23 2 H 16.4484 1.41529 21.3403 -0.0149676 0.00918492 0.00760834 1.07078 -0.892036 -0.633055 24 2 H 17.8772 1.51757 22.1245 -0.0109703 0.00358505 0.000995487 -0.200364 -7.48203 2.24391 25 1 O 1.30405 3.54235 0.103129 -0.00778936 0.00137292 -0.00170164 15.6208 5.17198 7.26776 26 2 H 0.818099 3.09191 24.2716 0.0158698 -0.0105863 -0.0098963 -5.34545 1.5221 6.3372 27 2 H 1.42074 4.51222 24.8067 -0.00819541 -0.000396175 -0.00986278 0.596722 0.139443 0.206264 28 1 O 6.33102 14.064 3.98526 -0.00320254 -0.00170403 0.00401638 -1.24054 -0.706833 -14.9272 29 2 H 6.92111 13.9844 3.18184 0.00349438 -0.0272914 0.0114812 0.270993 2.43531 1.34109 30 2 H 5.71651 14.8447 3.8714 0.00365588 -0.000125071 -0.0221752 6.12965 3.27404 3.97231 31 1 O 8.656 1.4852 21.4704 0.000630268 -0.00544969 0.00313154 15.2836 9.63011 -5.46022 32 2 H 8.92023 1.35346 20.515 -0.0343635 -0.0333245 -0.00263527 -2.68765 -4.01689 4.425 33 2 H 7.69752 1.76683 21.5154 0.0028269 -0.00233998 0.0300032 0.0313844 -9.23932 1.6836 34 1 O 8.06138 8.59102 6.28675 -0.000162441 0.00504 -0.000288208 -0.997577 0.59464 3.09152 35 2 H 8.91222 9.07758 6.4852 6.95716e-05 0.00841272 -0.00968059 0.155833 0.90203 -4.101 36 2 H 7.36914 9.24283 5.97695 -0.00046142 -0.000301064 -0.0108076 -1.87936 -1.73846 1.61525 37 1 O 7.259 9.07318 23.7431 0.00241196 0.00595003 0.000239934 10.1034 -19.2967 -3.11107 38 2 H 6.84386 8.47298 24.4269 -0.00460706 0.0132684 0.00234959 -1.58226 7.7991 5.96812 39 2 H 8.24917 9.10015 23.8805 0.00387595 -0.0135349 -0.00645484 -1.15442 2.20915 4.50342 40 1 O 17.3171 0.63269 15.465 -0.000473903 -0.00367448 -0.00421565 -2.95953 0.759001 7.62227 41 2 H 17.6705 0.192933 14.6394 0.01286 -0.00998508 0.00486332 -3.37879 -0.775585 0.433713 42 2 H 18.0535 0.723873 16.1354 -0.0149989 -0.012768 0.0129722 0.400445 0.440605 -2.34198 43 1 O 19.7554 1.74923 2.94883 -0.0003192 0.000772968 -0.00319769 5.2618 2.21826 1.85958 44 2 H 18.9928 1.91299 2.32297 0.00060871 0.000786138 -0.00429923 -0.58905 2.08699 1.76346 45 2 H 19.8444 0.767306 3.11596 -0.00219736 0.000983387 -0.00105165 0.365802 -0.334378 -2.83258 46 1 O 23.8352 1.47821 6.16145 0.000573363 -0.0113119 -0.00422969 5.37486 0.523682 -6.35229 47 2 H 24.1639 1.03286 5.32859 0.000519712 -0.0122073 -0.00375102 -7.30362 -4.91596 -0.75219 48 2 H 22.9067 1.81857 6.0132 -0.00139293 -0.0161173 -0.00283074 -0.0396592 1.28623 5.36594 49 1 O 22.4084 8.77549 12.4012 -0.00573885 -0.0023049 -0.00106727 -7.69474 6.28266 8.30979 50 2 H 22.3207 7.77979 12.4315 -0.015109 -0.00111509 0.0110824 1.51903 0.584546 -6.61336 51 2 H 21.6307 9.19305 12.8712 0.0184349 0.00995094 0.0280795 -0.342039 -3.90428 -3.55546 52 1 O 2.52859 3.92924 22.1414 -0.00362959 0.00500809 -0.00464461 1.96766 -1.26441 4.86618 53 2 H 2.41059 3.01344 22.5254 -0.0049349 0.00677934 -0.000860361 0.134559 -0.668055 -1.22432 54 2 H 2.73157 3.85763 21.1648 0.000744755 0.000497247 -0.00338615 3.14037 1.42362 0.929688 55 1 O 5.03898 9.28259 4.35016 0.00396201 -0.00220296 -0.00406574 7.71708 -9.23407 -8.68777 56 2 H 5.81201 9.6943 3.8675 0.0123137 -0.00341836 0.0083029 -1.79106 3.52158 0.437393 57 2 H 4.53772 8.68288 3.72637 0.00242388 0.0126471 -0.0170363 -0.953845 5.42495 -3.64055 58 1 O 11.3355 10.6883 8.80006 0.000717227 -0.0074355 0.000302771 8.60084 -9.04689 -10.9493 59 2 H 11.3707 9.80907 9.27517 -0.0377013 -0.00441393 0.00858551 -5.92786 4.89235 1.99532 60 2 H 10.8338 10.5833 7.94138 0.00455508 0.00423273 -0.00334928 -1.60844 -0.117334 0.977078 61 1 O 6.38123 13.8568 20.3141 -0.00207267 0.00227098 -0.00143844 4.34617 5.50503 6.12594 62 2 H 6.37254 14.0522 21.2948 0.00288855 -0.0194255 0.00289656 1.09292 -2.72812 -0.26216 63 2 H 7.10366 13.1954 20.1124 -0.0153298 -0.00738508 -0.0170288 -5.07191 -2.82143 -2.21376 64 1 O 20.1943 24.0073 3.35093 -0.00822538 -0.00355839 0.00369415 -7.60213 4.27967 1.01823 65 2 H 20.1525 24.042 4.34948 -0.0190212 -0.0116226 0.00350443 -0.956311 0.123072 -0.395258 66 2 H 19.3397 23.6296 2.99444 -0.00873311 0.0097235 -0.0091344 1.60587 -2.28201 0.0924942 67 1 O 20.8346 8.38956 24.7717 -0.00435482 0.00203721 0.0053902 5.47917 0.373404 4.7214 68 2 H 21.261 8.68186 0.71028 -0.00261551 -0.0030685 0.00624868 -0.651768 0.358153 0.591318 69 2 H 19.8553 8.24929 24.918 -0.000262228 -0.0198434 0.0118503 0.579057 4.15982 -3.0645 70 1 O 4.44955 5.16132 2.63586 0.000489599 0.0022364 -0.00145385 0.942518 3.6206 8.17371 71 2 H 3.56464 5.60701 2.50048 0.00314005 0.0068654 -0.00339187 1.35936 1.90344 -1.86153 72 2 H 4.5198 4.36887 2.02995 0.00291213 0.00945541 -0.0105842 0.889076 0.784689 0.448587 73 1 O 23.9553 8.7972 2.37532 -0.00327665 0.00185104 0.0010067 3.61289 -5.1447 0.840157 74 2 H 24.0414 7.9296 2.86512 0.0122979 0.000829507 -0.00359923 3.98793 0.235522 -0.929831 75 2 H 24.073 9.55524 3.01684 -0.00989858 0.000541945 0.00374604 1.67067 -0.616155 -0.0722922 76 1 O 10.1358 14.4282 13.7802 0.00231343 -0.0060707 0.00212697 -1.35877 -3.21022 0.118489 77 2 H 9.38811 14.6439 13.1522 0.0141838 0.0145016 -0.00486311 5.14035 2.95169 -2.76572 78 2 H 10.056 14.9946 14.6005 0.00629907 -0.00876313 0.00435507 -1.03327 0.107911 -0.38614 79 1 O 17.286 9.72944 6.39501 -0.00118644 0.0109533 0.000626436 -6.60572 -5.76564 -3.15355 80 2 H 17.244 10.103 7.32167 -0.0298486 0.00479679 0.00187056 10.6205 3.43018 -3.4875 81 2 H 17.57 8.77143 6.4344 -0.0134816 0.00745005 0.00392051 2.55967 0.894287 -1.86574 82 1 O 9.61889 14.173 23.8111 0.0054562 -0.00409478 0.00204203 -0.965535 2.68441 -4.96994 83 2 H 9.49672 14.6508 22.9412 0.000980025 0.0116939 0.0113656 1.9726 0.957401 0.825933 84 2 H 9.64054 14.8388 24.557 0.0218173 -0.0166916 0.0127785 1.48798 -1.39674 -0.715536 85 1 O 9.86864 10.7393 5.94853 -0.00227549 0.00118672 -0.00329528 -6.27477 -5.26659 4.07553 86 2 H 10.5018 10.3235 5.29569 -0.0110043 0.00339703 -0.0131706 5.07949 2.34632 4.53475 87 2 H 9.20929 11.3084 5.45715 -0.0140846 -0.00390853 0.00663928 4.92788 2.19557 -2.64746 88 1 O 17.4644 2.53822 1.45348 0.00354759 -0.00528482 0.0068555 -0.308334 5.79549 6.78078 89 2 H 16.8068 3.29136 1.43296 -0.00542779 -0.0138824 -0.0188816 -2.06517 -4.12877 -2.6933 90 2 H 17.0128 1.71042 1.78643 0.00263439 -0.00995614 -0.00612813 3.21573 -4.28641 -8.17772 91 1 O 21.3931 9.38885 2.54243 0.00147812 0.00104321 0.000627121 -11.9436 -3.89697 -1.59758 92 2 H 22.3382 9.06266 2.56159 -0.000292328 -0.00375226 0.00586165 0.782693 4.48129 -2.44406 93 2 H 20.854 8.88835 3.21982 -0.000976584 0.0156023 0.00944408 2.36773 -6.34655 -3.19105 94 1 O 7.66326 11.3423 19.45 4.61086e-05 0.00496056 0.00466476 -3.19941 2.88089 2.27778 95 2 H 7.12937 10.97 20.2091 -0.00368294 -0.00546537 -0.00309102 0.838747 0.560276 0.475844 96 2 H 7.09536 11.3749 18.6275 0.011285 -0.00593036 -0.00350481 0.387892 -0.200532 0.638943 97 1 O 0.830741 17.0861 20.4317 0.00366724 -0.00177098 0.00412965 -10.102 2.96798 1.46266 98 2 H 24.76 17.2109 20.3434 0.00411983 -0.00342857 -0.00302046 -0.217961 -0.534168 -4.07344 99 2 H 1.30429 17.7982 19.9133 0.00621106 -0.00256908 0.0053918 1.05278 0.761455 2.47388 100 1 O 9.63446 15.99 16.2958 -0.00494141 0.00228367 0.000897495 4.10361 -6.38803 -3.00667 101 2 H 10.6135 16.1776 16.3756 -0.00651757 0.0109222 -0.000317336 -0.151446 1.18739 -1.3409 102 2 H 9.43686 15.0846 16.6717 0.00359035 0.000370995 0.000722742 2.26401 -0.592943 -0.0982844 103 1 O 1.45379 10.475 17.9713 -0.00265126 -0.00526418 0.000323919 9.05577 9.47463 0.9757 104 2 H 2.35257 10.8862 18.1235 -0.0112234 -0.00204135 0.0420527 -4.57141 0.930431 0.591815 105 2 H 0.759128 11.1938 17.9415 -0.00994559 -0.0117499 0.0148274 -4.20149 -5.12726 -1.72478 106 1 O 3.27301 16.8272 23.2057 0.00186443 -0.00282872 0.00133392 -5.6277 -6.51887 -3.56207 107 2 H 2.54115 16.942 23.8774 0.0057291 0.00294857 0.00452602 1.46498 1.13343 1.27746 108 2 H 2.94164 16.2711 22.4435 -0.0100286 0.0111358 -0.00367733 -0.961556 -3.40607 3.37583 109 1 O 19.5236 9.8558 10.4812 0.00437229 0.00210275 0.000856457 0.0438942 -2.68074 2.26509 110 2 H 18.953 9.56332 11.2486 0.0026685 0.00585816 0.000997429 0.454399 1.88745 1.20318 111 2 H 19.6611 9.08736 9.85614 -0.00563702 0.00276454 -0.00213546 0.180498 -1.65201 2.43485 112 1 O 13.4288 13.6067 16.972 -0.000658349 0.00611413 0.00470611 13.0767 -1.05014 -4.68677 113 2 H 13.6347 12.7411 17.4285 0.000728432 0.00862424 0.00880014 -8.36915 0.287689 4.35755 114 2 H 13.425 14.346 17.6453 0.00642105 0.0105358 -0.000126215 -4.6547 1.50105 -2.39141 115 1 O 17.0199 9.43782 3.69222 0.000693496 -0.000472924 -0.00527741 0.33428 -4.91656 -6.51176 116 2 H 17.6738 9.72137 2.99075 0.00368176 0.029363 0.00967638 -1.29375 6.63964 5.04628 117 2 H 17.3859 9.65619 4.59686 -0.010253 -0.0244705 0.00492872 -6.50383 3.03063 -0.717153 118 1 O 21.3872 10.6917 23.0898 0.000686726 0.0064129 -0.00332249 4.56055 -4.23426 2.93239 119 2 H 21.1165 10.0371 23.7956 -0.0153881 0.0254359 0.00815708 0.998251 -1.62313 -3.37513 120 2 H 21.3116 10.262 22.19 0.00493665 -0.0124204 0.00531004 -3.71166 4.08998 -0.354537 121 1 O 22.9742 14.9777 4.35614 0.00151561 0.0109187 -0.00125547 1.28906 -6.15617 2.56624 122 2 H 23.2131 14.2267 4.97172 0.00132377 0.00647646 -0.00661925 1.42208 2.17006 2.56355 123 2 H 23.7298 15.1421 3.72205 0.00879428 0.0271952 0.0116655 -0.5534 -0.827565 1.13973 124 1 O 17.4913 10.2614 22.7497 0.0040844 0.00081359 -0.00235111 3.6595 -8.87026 -1.49665 125 2 H 16.5852 10.6131 22.985 -0.00190024 -0.0145513 -0.0023889 2.73912 6.73324 -4.1685 126 2 H 17.4283 9.70587 21.9206 0.0116208 -0.00919367 0.0037896 0.839211 3.20693 -2.09118 127 1 O 2.60639 14.0449 24.2679 0.00348738 0.00391675 -0.0055089 -3.82116 -2.41622 -4.63384 128 2 H 2.47093 14.6731 0.116619 0.0087827 -0.000540539 -0.000944142 4.05614 0.736156 -0.4843 129 2 H 2.15665 14.4109 23.4532 0.00013791 0.00993994 -0.000930922 1.66584 2.38786 0.00508503 130 1 O 8.45151 17.046 24.033 -0.00420966 0.00134591 0.00680841 -3.67739 -0.86275 -4.92301 131 2 H 9.14391 17.0932 24.753 -0.00769911 -0.00210595 0.0103699 -0.706284 2.96689 -0.181479 132 2 H 8.89874 17.0643 23.1388 -0.00162993 0.0349976 0.00877845 -1.33201 -3.56971 2.15336 133 1 O 16.1566 6.61441 21.3463 -0.00278307 0.00129161 -0.000656478 -2.1179 1.12657 -10.5566 134 2 H 15.1699 6.77002 21.3005 -0.00130298 0.0131018 0.00851096 1.17364 6.40844 4.81886 135 2 H 16.3405 5.80031 21.8972 -0.00734023 -0.000197511 -0.00136802 -2.076 1.79529 2.41868 136 1 O 13.2211 5.49792 17.3173 0.00158114 -0.00179843 0.00848561 7.03107 -0.465511 7.01666 137 2 H 13.3148 6.26034 17.9576 0.0248643 0.0041813 -0.00204147 -4.45084 0.293164 -1.82722 138 2 H 12.252 5.3375 17.1297 -0.00425432 0.0113322 0.0273408 3.03494 -0.956021 -4.89563 139 1 O 18.17 18.5578 1.66765 0.00774832 0.00175147 0.000451835 10.3302 -9.59339 -1.13518 140 2 H 17.322 18.5323 1.13825 0.00479312 0.00539794 0.00504164 0.409261 -1.38227 0.556273 141 2 H 18.6694 17.7011 1.53861 0.0120673 0.0068541 -0.0165469 1.2322 0.795341 -0.854553 142 1 O 16.0634 4.63074 22.9666 0.0024863 0.0046121 0.00443674 -2.60655 -9.50506 5.68904 143 2 H 16.2315 3.64991 23.0653 -0.00165036 0.00346607 -6.97235e-05 0.945078 -0.352255 -0.0652749 144 2 H 15.1118 4.83098 23.1999 -3.50414e-05 0.00573729 -0.00684632 0.937953 -0.90795 3.7039 145 1 O 23.2151 15.3079 17.8119 0.00149383 -0.0110235 -0.00326562 0.489415 -3.79928 3.02239 146 2 H 24.1988 15.2117 17.6595 0.000989495 -0.0093443 -0.00744031 -0.378704 3.13332 -4.21389 147 2 H 23.0518 16.019 18.4957 0.00295525 -0.00785308 -0.00623705 0.530479 -0.519824 0.521825 148 1 O 24.1971 5.28123 6.05376 0.0016721 -0.00354157 -0.00474831 -3.12736 -0.120344 -4.88987 149 2 H 24.2267 5.42862 7.04241 0.018176 0.00145763 -0.00599485 -2.92494 -0.0981993 -0.945974 150 2 H 0.204985 5.34285 5.67974 -0.00258954 -0.0212975 -0.0181969 -0.346196 0.19165 2.68088 151 1 O 14.1764 17.6613 2.91363 -0.00283108 0.0056704 0.0033189 -3.99635 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18.226 8.65908 24.9267 0.0022235 -0.00334883 0.00346108 -0.813314 4.25986 -4.70367 1508 2 H 17.3155 8.29005 0.195517 0.0114077 -0.0282386 -0.00122257 4.25443 -4.92599 1.02675 1509 2 H 18.192 9.23346 24.1088 -0.0141686 0.0144171 0.0166752 -7.43161 -0.479121 1.73389 1510 1 O 19.8844 14.4141 24.2246 0.00060591 -0.00322299 -0.000557711 9.37421 -0.0837258 -11.1633 1511 2 H 20.2212 13.5253 24.5357 0.00217893 -0.000559688 0.00526721 1.83584 2.51749 4.79375 1512 2 H 20.5972 14.8737 23.6947 -0.00752248 -0.0143785 -0.0210857 -1.53756 -3.87216 -4.12481 1513 1 O 23.4598 23.4863 15.4476 -0.00505958 0.00910488 -0.000173763 -2.75415 -1.36519 0.727271 1514 2 H 23.7647 24.4332 15.3454 0.0129238 0.00575198 0.0225695 4.65612 -4.30863 -4.48597 1515 2 H 23.2824 23.2956 16.4131 0.000561646 -0.013592 -0.0036235 0.490482 3.82314 -0.459701 1516 1 O 12.3008 21.225 20.714 -0.00100835 -0.00138551 0.000147467 -4.82217 1.69721 7.1702 1517 2 H 12.8623 20.4095 20.574 -0.0157751 -0.0122008 0.00386538 5.1636 4.44044 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-0.0030711 13.592 -1.49709 6.12145 1529 2 H 19.859 15.8815 1.89463 0.0286627 0.0162763 -0.00745213 -4.65972 5.56522 1.79026 1530 2 H 19.7544 15.8258 0.265925 0.00642477 0.00803937 -0.00568428 -10.002 -9.1154 3.49364 1531 1 O 19.5059 0.999457 21.998 0.0119869 -0.00490984 -0.00139998 2.01427 1.80081 3.7285 1532 2 H 20.1538 0.367441 22.4233 0.018132 -0.0126597 -0.0223111 -0.596659 1.34909 0.132859 1533 2 H 19.6937 1.05959 21.0176 -0.00730489 0.00682047 -0.00436354 3.48752 3.945 2.39481 1534 1 O 17.9546 16.8042 21.0098 0.00122847 -0.00060976 -0.0100878 -11.6559 3.95364 -3.63788 1535 2 H 17.8477 16.0187 21.6195 -0.00405572 0.00541074 -0.00328372 3.41443 1.26343 1.36213 1536 2 H 17.3785 16.6799 20.2019 -0.0159364 0.00626624 0.0010716 5.3629 -5.71808 -2.25417 ITEM: TIMESTEP 50018 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0417833 24.8762 -0.0417833 24.8762 -0.0417833 24.8762 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4096 23.279 20.8369 -0.00311114 -0.0027963 0.000992392 0.562412 -4.20572 0.731094 2 2 H 18.1646 23.0481 20.2232 0.0024518 -0.0194039 0.0141198 0.711562 0.683057 2.4089 3 2 H 17.6608 23.0465 21.7765 -0.0208277 0.000611118 0.00654478 -1.34728 2.51567 0.185243 4 1 O 2.33103 19.0492 19.5023 -0.00436573 -0.000204684 -0.000158436 4.06264 13.0533 -2.08765 5 2 H 2.42797 19.4998 18.6149 -0.0190307 0.00533666 0.00107263 -0.724371 -2.01481 -1.00504 6 2 H 2.24871 19.7406 20.2201 -0.0184386 -0.00480341 0.00263523 0.217717 1.54518 -1.59845 7 1 O 4.19 3.12527 0.860284 -0.000851562 0.00219415 0.00194005 -7.04962 -9.22332 2.02674 8 2 H 3.64672 2.31938 1.0957 0.0266645 -0.0240023 -0.0243621 4.16198 2.57781 -0.308514 9 2 H 3.75707 3.60843 0.0992565 0.00113908 -0.00683782 -0.00491106 0.487368 1.8649 1.57592 10 1 O 6.70243 23.255 24.8679 0.00167615 -0.00430743 0.00221099 -1.25141 2.6372 -2.91398 11 2 H 6.67514 22.2804 0.172425 0.00717392 0.0013968 0.0276857 0.198942 2.79336 3.62611 12 2 H 7.63262 23.5109 24.6046 0.00101034 -0.00518774 -0.000912719 -1.2159 -1.60049 -5.79022 13 1 O 7.66235 2.57027 4.41966 0.00163472 -0.00357081 -0.00494328 -0.0204334 7.48384 3.87416 14 2 H 8.6073 2.25136 4.34615 0.00615537 0.00515486 0.0151339 -2.78209 -2.70531 -5.22842 15 2 H 7.22251 2.13154 5.2033 -0.00218271 0.0142809 0.00289354 -0.207305 -0.478717 -1.62201 16 1 O 17.5254 14.9342 22.9064 -0.00159317 0.00419694 0.00155752 0.893838 -5.58394 4.93242 17 2 H 18.3928 14.758 23.3717 0.00110779 0.00132004 -0.00460595 0.0850883 -0.319164 -0.0154007 18 2 H 17.289 14.1493 22.3336 -0.00330464 0.00912258 -0.00444099 2.71519 2.30842 -4.15362 19 1 O 14.4238 22.7793 23.1748 0.000628462 -0.00326002 0.00142457 -14.6138 -14.0804 -6.10974 20 2 H 14.7482 21.9221 23.5749 0.0023318 -0.00883875 -0.0119463 2.0301 1.07144 0.125299 21 2 H 13.6609 22.5908 22.5564 0.0119842 0.00298971 -0.0144458 2.11327 -2.77203 -1.90957 22 1 O 16.8729 1.54699 22.238 -0.0104461 0.00555683 0.00576109 -1.71208 5.85493 -5.28381 23 2 H 16.4337 1.42408 21.348 -0.0144907 0.00882379 0.00732371 1.23049 -0.850175 -0.74017 24 2 H 17.8663 1.5194 22.1261 -0.0110413 0.000572973 0.0019139 -0.139122 -7.03175 2.181 25 1 O 1.29626 3.54362 0.101291 -0.00736088 0.00150285 -0.00151036 17.1777 4.7601 7.36732 26 2 H 0.832641 3.08146 24.2633 0.0133395 -0.00984589 -0.00730285 -6.84995 2.04813 6.16101 27 2 H 1.41246 4.5117 24.7971 -0.00800165 -0.000315196 -0.00968702 0.338797 0.250827 0.642933 28 1 O 6.32769 14.0623 3.98892 -0.00324496 -0.00173419 0.00361344 -1.99109 -1.59347 -15.9035 29 2 H 6.92456 13.9576 3.19342 0.00365346 -0.0261078 0.0120055 0.49469 3.27378 1.18228 30 2 H 5.72131 14.8453 3.84989 0.00626785 0.00136222 -0.020397 6.45456 3.89212 4.60068 31 1 O 8.65676 1.47967 21.4736 0.00101041 -0.00521333 0.00297453 13.7858 8.46704 -6.55893 32 2 H 8.88524 1.31909 20.5134 -0.0350201 -0.0347412 -0.000614543 -0.467799 -2.80102 5.31198 33 2 H 7.70026 1.76237 21.5459 0.0028565 -0.00612411 0.0305804 0.110556 -8.993 1.09032 34 1 O 8.06113 8.596 6.28638 -0.00019746 0.0050575 -0.000218534 -1.67992 0.724367 2.23805 35 2 H 8.91225 9.08611 6.47456 0.000118628 0.0087077 -0.0113004 0.0805131 0.517249 -3.70142 36 2 H 7.36819 9.24211 5.96636 -0.00123144 -0.000949732 -0.0100566 -1.83067 -1.38691 2.00558 37 1 O 7.26145 9.07881 23.7436 0.00267684 0.00543389 0.000164695 10.1447 -20.199 -2.64395 38 2 H 6.83882 8.4878 24.4307 -0.0051528 0.0165004 0.00479869 -1.04616 7.76983 5.83164 39 2 H 8.25273 9.08701 23.8752 0.00344376 -0.0125166 -0.00447687 -0.928896 2.70005 5.02846 40 1 O 17.3167 0.628804 15.461 -0.000555162 -0.00366201 -0.00400937 -3.25308 0.208345 8.16956 41 2 H 17.6828 0.182556 14.6444 0.0114434 -0.0102247 0.00496778 -3.44944 -0.376624 0.0684062 42 2 H 18.0387 0.710976 16.148 -0.0147477 -0.0125249 0.0119627 0.813347 0.733998 -2.52512 43 1 O 19.7552 1.74983 2.94548 -0.00017612 0.000833102 -0.00314791 5.68178 2.37765 1.95937 44 2 H 18.9934 1.91401 2.31884 0.000332033 0.00165179 -0.00352225 -0.744188 2.08375 1.98124 45 2 H 19.8424 0.768001 3.11415 -0.00202983 0.00084544 -0.00222147 0.441914 -0.330519 -2.80366 46 1 O 23.8361 1.4667 6.15702 0.000709555 -0.0113024 -0.00440164 5.03855 0.250718 -6.78235 47 2 H 24.1631 1.01942 5.32455 -0.00254802 -0.0142274 -0.00407837 -7.47758 -4.81436 -0.824149 48 2 H 22.9055 1.80252 6.01136 -0.00139671 -0.0155356 -0.000555587 0.021784 1.52049 5.59697 49 1 O 22.4027 8.7732 12.4002 -0.00591321 -0.00212815 -0.000841401 -5.61788 7.2434 8.96772 50 2 H 22.3061 7.77871 12.4412 -0.0144862 -0.000917805 0.00829344 1.48535 0.36628 -6.82722 51 2 H 21.6492 9.20213 12.8986 0.0180211 0.00821452 0.0264953 -1.65573 -4.46456 -4.08406 52 1 O 2.5248 3.93407 22.137 -0.00357549 0.00497247 -0.00451684 2.18362 -1.47845 4.92259 53 2 H 2.4055 3.0199 22.5244 -0.00489607 0.00648981 -0.00138663 0.0537311 -0.728604 -1.31115 54 2 H 2.73279 3.85826 21.1618 0.00201646 0.00110568 -0.00300284 2.98681 1.50783 0.917986 55 1 O 5.0429 9.28021 4.34583 0.00416148 -0.00245338 -0.00428711 7.52258 -9.90893 -8.22652 56 2 H 5.82383 9.69156 3.87573 0.0115492 -0.00192065 0.00848889 -1.89526 3.69555 0.45679 57 2 H 4.53979 8.69658 3.70841 0.00202759 0.0149785 -0.0184849 -0.956146 5.80555 -3.33532 58 1 O 11.3363 10.6807 8.80015 0.000928434 -0.00767477 2.06025e-05 7.54896 -9.22312 -10.6312 59 2 H 11.3318 9.80562 9.28411 -0.0398533 -0.00223821 0.00932538 -4.43173 5.59186 1.56752 60 2 H 10.838 10.5875 7.93815 0.00389146 0.00416396 -0.00295352 -1.59012 -0.215026 0.930599 61 1 O 6.3791 13.8592 20.3129 -0.00194911 0.00240523 -0.00127837 5.111 4.75374 6.12167 62 2 H 6.37554 14.0322 21.2978 0.00327792 -0.0205106 0.00273503 0.782475 -2.49552 -0.516842 63 2 H 7.08718 13.1874 20.095 -0.0174786 -0.00849177 -0.0179198 -5.27787 -2.50914 -2.07493 64 1 O 20.1861 24.004 3.35447 -0.00841538 -0.0034476 0.00371128 -6.89744 4.20629 0.27758 65 2 H 20.1334 24.0306 4.35275 -0.0193898 -0.0114849 0.00332699 -0.815289 0.543233 -0.460513 66 2 H 19.3315 23.6391 2.98515 -0.00806544 0.00868457 -0.00905914 1.61317 -2.72611 0.272276 67 1 O 20.8305 8.39153 24.7774 -0.00419614 0.0020323 0.00550724 6.67233 -0.756559 4.20902 68 2 H 21.2584 8.6788 0.716431 -0.00289157 -0.00288038 0.00648251 -0.67773 0.549002 0.533879 69 2 H 19.8553 8.23023 24.9295 -0.000120212 -0.0178914 0.0105624 0.105271 5.24993 -3.14404 70 1 O 4.44991 5.16346 2.63433 0.000517335 0.00233924 -0.00125144 1.17677 4.23543 7.31197 71 2 H 3.5679 5.61414 2.49652 0.00367435 0.00760391 -0.00408402 1.21428 1.65324 -1.47261 72 2 H 4.52275 4.37834 2.01926 0.00321975 0.00967802 -0.0102712 0.59242 0.285605 1.06217 73 1 O 23.9523 8.79892 2.37614 -0.00317704 0.00171703 0.00103441 4.01713 -5.1115 1.27569 74 2 H 24.0547 7.9304 2.86115 0.0139165 0.000951475 -0.00401122 3.80799 0.351951 -1.0544 75 2 H 24.0637 9.5556 3.02039 -0.00911066 0.000286144 0.00371663 2.12805 -0.616484 -0.0703064 76 1 O 10.138 14.4221 13.7824 0.00228496 -0.00614244 0.00212084 -0.82698 -2.25285 -0.595383 77 2 H 9.4033 14.6591 13.1467 0.0162562 0.0155121 -0.00588498 4.84142 1.91361 -2.15673 78 2 H 10.062 14.9859 14.6048 0.00581587 -0.00875783 0.00421937 -1.29639 -0.0803057 -0.268742 79 1 O 17.2848 9.74026 6.39548 -0.0013776 0.0107836 0.00051002 -8.00902 -7.2529 -5.75197 80 2 H 17.2165 10.1085 7.32272 -0.0251353 0.00624828 0.000612575 12.0963 3.56232 -2.5742 81 2 H 17.5572 8.77899 6.43782 -0.0123145 0.00781277 0.00322548 3.06724 0.851595 -1.48402 82 1 O 9.62428 14.1689 23.8133 0.00542615 -0.00401696 0.00191631 -1.35263 3.2831 -4.6526 83 2 H 9.49806 14.6627 22.953 0.00177949 0.012023 0.0116804 1.87916 0.625694 0.688409 84 2 H 9.66261 14.8218 24.5698 0.0224396 -0.0172265 0.0124202 1.50507 -1.17657 -1.01398 85 1 O 9.86623 10.7404 5.94517 -0.00244413 0.00104852 -0.00317918 -6.61366 -5.30684 4.81541 86 2 H 10.4919 10.3274 5.28332 -0.0088063 0.00437925 -0.011265 5.51376 2.38544 4.64982 87 2 H 9.19617 11.3049 5.46311 -0.0120368 -0.00299301 0.0054195 4.94251 2.21658 -3.23132 88 1 O 17.468 2.53283 1.46022 0.00351502 -0.00513873 0.00701427 -2.19593 5.39651 5.33594 89 2 H 16.801 3.27644 1.41331 -0.00609259 -0.0155004 -0.0197888 -1.1367 -3.6643 -1.67342 90 2 H 17.0162 1.69938 1.77841 0.00412449 -0.0116692 -0.00938673 3.96329 -3.96527 -7.52154 91 1 O 21.3946 9.38979 2.54285 0.0011646 0.00094888 0.000587266 -12.0395 -3.32093 -1.45275 92 2 H 22.3383 9.05977 2.56676 3.39495e-05 -0.00194204 0.00477942 0.789462 4.24166 -2.77175 93 2 H 20.8536 8.90257 3.22843 -3.96103e-05 0.0128653 0.00811147 2.14707 -6.84462 -3.23202 94 1 O 7.66317 11.3473 19.4548 -3.80099e-05 0.00503377 0.00471817 -3.23391 2.69942 1.78883 95 2 H 7.12576 10.9646 20.2063 -0.00332173 -0.00517933 -0.00285194 0.902538 0.819249 0.676833 96 2 H 7.10662 11.3689 18.6242 0.0113921 -0.00598029 -0.00320554 0.125655 -0.0386525 0.80385 97 1 O 0.834058 17.0844 20.436 0.00339767 -0.00168411 0.00416 -10.5279 3.68214 0.84303 98 2 H 24.7643 17.2075 20.3397 0.00404299 -0.00363576 -0.00468562 -0.153253 -0.463333 -3.949 99 2 H 1.31051 17.7959 19.9194 0.00662383 -0.00226122 0.00637948 0.934574 0.722539 2.28369 100 1 O 9.62952 15.9922 16.2968 -0.00482683 0.00211384 0.000816649 4.67788 -6.60857 -3.1796 101 2 H 10.6069 16.1888 16.3751 -0.0065837 0.0113847 -0.00079797 -0.165605 1.03831 -0.974829 102 2 H 9.44086 15.0849 16.6725 0.00448266 0.000145233 0.000680096 2.0345 -0.494922 -0.10737 103 1 O 1.45105 10.4699 17.9718 -0.00242699 -0.00501471 0.000379648 8.1058 9.6242 3.28512 104 2 H 2.34021 10.8844 18.1657 -0.0130617 -0.00173747 0.0420186 -4.28345 0.534228 -0.766117 105 2 H 0.748091 11.1809 17.9561 -0.0115609 -0.0137852 0.0139183 -3.57906 -4.67661 -2.65918 106 1 O 3.27463 16.8244 23.2072 0.00172171 -0.00297946 0.00123889 -5.29357 -4.99922 -3.71107 107 2 H 2.547 16.9453 23.8824 0.00634331 0.00334319 0.00505364 1.49307 0.767237 1.26366 108 2 H 2.93123 16.2816 22.4407 -0.0103855 0.00966929 -0.00228437 -0.755926 -3.66258 3.33669 109 1 O 19.5281 9.85782 10.482 0.0043632 0.00202751 0.00091117 -0.755194 -3.0814 1.91594 110 2 H 18.9559 9.56952 11.2498 0.00292475 0.00657457 0.00152098 0.779626 1.563 1.31918 111 2 H 19.6556 9.08972 9.85446 -0.0054926 0.0020661 -0.00111319 0.516727 -1.71392 2.4912 112 1 O 13.4284 13.6128 16.9767 -0.000310359 0.00608418 0.0045758 13.5391 -1.26397 -5.29664 113 2 H 13.6338 12.7498 17.4383 -0.00278822 0.00876759 0.0106318 -8.57508 0.400935 4.46577 114 2 H 13.4305 14.3569 17.6448 0.0044544 0.0111475 -0.00110281 -4.82262 1.44341 -2.31404 115 1 O 17.0207 9.43722 3.68669 0.000712572 -0.000590898 -0.00544632 1.122 -4.10401 -6.38562 116 2 H 17.6773 9.75206 3.0013 0.00300541 0.0318405 0.0117549 -1.96594 5.29086 4.96604 117 2 H 17.3744 9.6323 4.6015 -0.0128887 -0.0230453 0.00458397 -6.19293 3.84229 -0.945111 118 1 O 21.3881 10.6981 23.0867 0.000806692 0.00629833 -0.00323552 4.61153 -4.55206 3.73152 119 2 H 21.1015 10.0621 23.8033 -0.0149749 0.0246675 0.00675273 0.996202 -2.08528 -3.39331 120 2 H 21.316 10.2504 22.1954 0.00337037 -0.0106273 0.00505512 -3.83625 4.55256 -0.874989 121 1 O 22.9759 14.9886 4.35476 0.0015584 0.0107557 -0.00118359 1.97734 -6.35002 2.93581 122 2 H 23.2149 14.2336 4.96549 0.00189312 0.00733018 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1511 2 H 20.2239 13.5253 24.5422 0.00298336 0.000519759 0.00720288 2.0396 2.68368 4.53154 1512 2 H 20.5895 14.8585 23.673 -0.00809786 -0.0159284 -0.0225457 -1.23301 -3.59214 -2.90469 1513 1 O 23.4549 23.4956 15.4475 -0.0051183 0.00906385 -0.000155266 -1.71714 -1.80771 0.687964 1514 2 H 23.7788 24.4383 15.3671 0.0147952 0.00397056 0.0205822 4.35738 -4.27609 -5.0947 1515 2 H 23.2833 23.283 16.4095 0.000686887 -0.0119365 -0.00376069 0.112825 4.15714 -0.200469 1516 1 O 12.2997 21.2238 20.7144 -0.00114202 -0.0013483 0.000338958 -5.39701 1.15372 7.47394 1517 2 H 12.8476 20.3984 20.5787 -0.0135319 -0.0103715 0.00518194 5.64847 4.37637 3.13234 1518 2 H 12.6669 21.9639 20.151 0.01713 -0.00686269 0.00498543 -6.98462 -0.0765847 -2.38948 1519 1 O 23.9878 0.0444015 3.77931 -0.0034996 0.00391255 -0.00214136 6.57301 21.6658 -0.691842 1520 2 H 23.3766 0.665998 3.28927 -0.00342934 -0.00818803 -0.0174973 -1.33172 -3.9031 -2.65431 1521 2 H 23.8432 24.0277 3.45432 0.025695 0.00158053 -0.00835357 3.01118 0.218994 8.7795 1522 1 O 11.3994 16.8114 0.368002 -0.00364562 0.00381782 0.00245081 -9.6108 4.72161 -1.51766 1523 2 H 10.7151 17.1632 1.00678 0.00261063 0.00752622 0.00706594 4.13855 -1.47308 5.66655 1524 2 H 11.9425 17.5708 0.00973136 0.00516849 -0.000360837 0.00703573 2.73078 -0.245557 4.61147 1525 1 O 1.76468 22.6098 18.1298 0.00470899 0.00509125 -0.000620874 3.06451 5.97842 3.45176 1526 2 H 1.65233 23.5155 18.5384 0.0149156 -0.00573495 0.026093 0.189431 -2.98864 2.15201 1527 2 H 2.69718 22.2856 18.2891 -0.00425044 -0.0177044 0.00506841 -4.13087 -5.25054 4.45814 1528 1 O 19.5021 16.3455 1.07951 -0.00410724 -0.00120619 -0.00291598 14.6083 0.939255 5.75385 1529 2 H 19.8868 15.899 1.88735 0.0265337 0.0182778 -0.0067276 -5.60534 4.07473 1.70247 1530 2 H 19.7589 15.832 0.260737 0.00227652 0.00395069 -0.00415895 -9.9868 -10.5868 3.85708 1531 1 O 19.5181 0.994356 21.9969 0.0120179 -0.00486029 -0.00130746 0.309111 2.00734 3.35271 1532 2 H 20.1719 0.354834 22.4012 0.0178663 -0.0120311 -0.022137 -0.687818 1.68256 0.711275 1533 2 H 19.6872 1.06702 21.0139 -0.00576498 0.00837247 -0.00337728 3.93391 3.53125 2.35826 1534 1 O 17.9558 16.8037 20.9998 0.000931013 -0.000496619 -0.0101658 -11.0973 4.70137 -2.28742 1535 2 H 17.8444 16.0245 21.6166 -0.00263293 0.00584437 -0.00282636 3.44188 0.824641 0.84231 1536 2 H 17.3638 16.685 20.2027 -0.0136941 0.0038513 3.34882e-05 5.44475 -5.91916 -2.74798 ITEM: TIMESTEP 50019 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0420363 24.8764 -0.0420363 24.8764 -0.0420363 24.8764 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4066 23.2763 20.838 -0.00310545 -0.00290542 0.00101662 -0.116802 -4.12975 1.11821 2 2 H 18.1673 23.029 20.2379 0.00270499 -0.0190139 0.0150557 0.507845 1.19978 2.09763 3 2 H 17.6398 23.0478 21.7833 -0.0212804 0.00163734 0.00657218 -0.829512 2.42881 -0.0545804 4 1 O 2.32651 19.0493 19.5023 -0.00427533 0.000129757 -0.000215085 2.86536 12.5244 -2.24424 5 2 H 2.40859 19.5048 18.6159 -0.0191144 0.00448172 0.000665638 0.324811 -2.10558 -0.956201 6 2 H 2.23011 19.7363 20.2225 -0.0181545 -0.00414872 0.00198753 1.15472 1.61028 -1.52287 7 1 O 4.18889 3.12715 0.862016 -0.00101888 0.00194494 0.00197824 -5.74372 -9.84284 0.887395 8 2 H 3.67407 2.29571 1.07104 0.0282504 -0.0227681 -0.0243303 3.4736 3.37393 0.466579 9 2 H 3.75813 3.6018 0.0944223 0.00121192 -0.00601796 -0.0041809 -0.136628 2.08682 1.94321 10 1 O 6.70397 23.2509 24.8703 0.00164719 -0.0042425 0.00214239 -0.968531 2.34258 -2.33939 11 2 H 6.68224 22.2826 0.200616 0.00727872 0.00259406 0.0290791 0.304504 2.97504 3.08203 12 2 H 7.63328 23.5056 24.6028 0.000503531 -0.00591663 -0.00332223 -1.22625 -1.91043 -5.81922 13 1 O 7.66389 2.5666 4.41461 0.00161407 -0.00336305 -0.00482964 -1.56414 8.41719 4.83297 14 2 H 8.6128 2.25574 4.36003 0.00503832 0.00395204 0.0128631 -2.60142 -3.09121 -5.71601 15 2 H 7.22018 2.14551 5.20572 -0.00218451 0.0138978 0.00221497 0.199068 -1.37021 -1.6481 16 1 O 17.5239 14.9384 22.9082 -0.00156795 0.00404814 0.00166931 1.0405 -5.81042 3.61169 17 2 H 18.3941 14.7593 23.3674 0.00109145 0.00121895 -0.00451549 -0.164065 -0.168153 0.452231 18 2 H 17.2864 14.159 22.3285 -0.00213382 0.0100612 -0.00613233 2.92682 2.2123 -3.99474 19 1 O 14.4243 22.776 23.1764 0.000236701 -0.00362599 0.00125701 -15.3491 -13.8968 -6.70958 20 2 H 14.751 21.9137 23.5633 0.00323229 -0.00833436 -0.0118119 2.30822 1.36068 0.525059 21 2 H 13.6733 22.5934 22.5418 0.012877 0.00178337 -0.0152112 2.18583 -3.04107 -1.775 22 1 O 16.8625 1.5524 22.2439 -0.010471 0.00570608 0.00561547 -0.156275 5.5405 -5.87199 23 2 H 16.4196 1.43251 21.3553 -0.0139552 0.00848998 0.00699691 1.35254 -0.760071 -0.835962 24 2 H 17.8553 1.51829 22.1287 -0.0110994 -0.00222863 0.00280434 -0.138444 -6.46721 2.10896 25 1 O 1.28889 3.54501 0.0996268 -0.0068952 0.00162214 -0.00131606 18.4611 4.35717 7.4976 26 2 H 0.844324 3.07185 24.2575 0.0102369 -0.00890263 -0.00481151 -8.10216 2.4988 5.84442 27 2 H 1.40431 4.51128 24.7878 -0.00791443 -0.000188131 -0.00934005 0.0831222 0.361472 1.03091 28 1 O 6.32429 14.0606 3.99215 -0.00330561 -0.00178416 0.00318682 -2.63655 -2.22212 -16.7349 29 2 H 6.9282 13.9322 3.20549 0.00390274 -0.0246022 0.0124517 0.705645 3.98632 0.965347 30 2 H 5.72879 14.8475 3.83027 0.00898483 0.00306365 -0.018376 6.63524 4.30549 5.14141 31 1 O 8.65788 1.47434 21.4767 0.00134614 -0.00501116 0.0027972 11.887 7.01109 -7.01261 32 2 H 8.85005 1.28355 20.5141 -0.0347191 -0.0356173 0.00168576 1.92526 -1.41292 5.77161 33 2 H 7.70305 1.75416 21.5769 0.00293839 -0.00976235 0.0309059 0.28343 -8.53565 0.471629 34 1 O 8.06082 8.60099 6.28607 -0.000249298 0.00507786 -0.000171584 -2.28386 0.816477 1.3533 35 2 H 8.91232 9.09486 6.46237 0.000131547 0.00885308 -0.0127479 -0.0182867 0.181425 -3.27062 36 2 H 7.36648 9.24081 5.95659 -0.00198306 -0.00144874 -0.00913949 -1.79057 -1.01721 2.41552 37 1 O 7.26415 9.08392 23.7439 0.00294208 0.00489539 0.00010693 10.131 -21.0025 -1.77428 38 2 H 6.83333 8.50583 24.4369 -0.00548092 0.0197105 0.00714599 -0.533702 7.69388 5.47728 39 2 H 8.25589 9.07499 23.872 0.0031089 -0.011305 -0.00232747 -0.685267 3.14069 5.32882 40 1 O 17.3162 0.624905 15.4571 -0.000644613 -0.00366489 -0.00378923 -3.58608 -0.416389 8.67952 41 2 H 17.6936 0.172005 14.6494 0.0100193 -0.0102897 0.00492147 -3.41493 0.0656955 -0.292575 42 2 H 18.0242 0.698365 16.1595 -0.0143255 -0.0121591 0.0108869 1.22396 1.03125 -2.66104 43 1 O 19.7553 1.75048 2.94217 -2.2492e-05 0.000897538 -0.00309578 6.06784 2.54748 2.03764 44 2 H 18.9937 1.91588 2.31553 -9.40208e-06 0.00251196 -0.00265303 -0.901003 2.06044 2.2076 45 2 H 19.8407 0.768541 3.11115 -0.00183344 0.000712418 -0.0033733 0.504761 -0.310592 -2.74567 46 1 O 23.8371 1.45518 6.1524 0.000835878 -0.0113007 -0.00458481 4.61991 -0.0858592 -7.21141 47 2 H 24.1593 1.00396 5.32016 -0.00567784 -0.0161831 -0.00441755 -7.60211 -4.60593 -0.809232 48 2 H 22.9043 1.78709 6.01184 -0.00136414 -0.0148568 0.00180735 0.135437 1.75357 5.78837 49 1 O 22.3969 8.7711 12.3995 -0.0060327 -0.00192924 -0.000601906 -3.50104 7.97559 9.351 50 2 H 22.2921 7.77777 12.4481 -0.0138765 -0.000798305 0.00544361 1.45561 0.209692 -6.90574 51 2 H 21.6671 9.20935 12.9242 0.0170597 0.00627946 0.0247169 -2.98054 -4.86079 -4.49028 52 1 O 2.52105 3.93885 22.1328 -0.00351451 0.00493176 -0.00438767 2.49161 -1.65145 4.97112 53 2 H 2.40041 3.02605 22.523 -0.00490013 0.00618058 -0.00194249 -0.0722904 -0.762688 -1.36686 54 2 H 2.73523 3.85951 21.1592 0.00321054 0.00173985 -0.00262522 2.76615 1.54754 0.902113 55 1 O 5.04701 9.27756 4.34127 0.00435585 -0.00271907 -0.00449868 7.32869 -10.4018 -7.93965 56 2 H 5.83485 9.69035 3.88414 0.0107487 -0.000359498 0.00869663 -1.9644 3.8269 0.542367 57 2 H 4.54146 8.71269 3.68906 0.00163704 0.0174577 -0.0197797 -0.926018 6.13679 -2.89944 58 1 O 11.3373 10.6729 8.79996 0.00110969 -0.00791405 -0.000254714 6.30982 -9.05082 -10.4243 59 2 H 11.291 9.80449 9.2937 -0.0413333 0.000183873 0.00988303 -2.69136 6.0788 1.11744 60 2 H 10.8415 10.5915 7.9353 0.00324009 0.00405293 -0.00258045 -1.54916 -0.320836 0.867545 61 1 O 6.37709 13.8617 20.3118 -0.00180648 0.00251755 -0.0011196 5.80407 3.82806 6.02489 62 2 H 6.37886 14.0112 21.3006 0.00353446 -0.0214849 0.00246989 0.452948 -2.19441 -0.761205 63 2 H 7.06849 13.1785 20.0768 -0.0197003 -0.00944731 -0.0187449 -5.42351 -2.09312 -1.89678 64 1 O 20.1778 24.0009 3.358 -0.00858767 -0.00333942 0.00370759 -6.25098 4.07838 -0.571953 65 2 H 20.114 24.0194 4.35582 -0.0196892 -0.0111716 0.00312485 -0.623343 0.968764 -0.51413 66 2 H 19.3239 23.6475 2.97595 -0.00740737 0.00747662 -0.00890679 1.55927 -3.09591 0.463717 67 1 O 20.8265 8.39347 24.7832 -0.00400512 0.00199939 0.00561064 7.95078 -1.76756 3.68007 68 2 H 21.2555 8.67596 0.722787 -0.00318406 -0.00261434 0.00669742 -0.730973 0.733423 0.500231 69 2 H 19.8554 8.21334 0.0211654 -0.000179082 -0.0155055 0.00925127 -0.388892 6.24957 -3.17531 70 1 O 4.45028 5.16571 2.63297 0.00055183 0.00245796 -0.00107117 1.45963 4.83662 6.47874 71 2 H 3.57165 5.62195 2.49193 0.0041448 0.00823313 -0.00461172 1.05167 1.37691 -1.06913 72 2 H 4.52593 4.38791 2.009 0.00339307 0.00968716 -0.00971138 0.242023 -0.243601 1.63711 73 1 O 23.9494 8.80049 2.37699 -0.00306678 0.00158483 0.00107399 4.42618 -5.00434 1.74752 74 2 H 24.0696 7.93133 2.85672 0.0154546 0.00111904 -0.00448252 3.59992 0.455207 -1.21557 75 2 H 24.0553 9.5557 3.0239 -0.00813704 3.26404e-05 0.00368925 2.56502 -0.605018 -0.0623777 76 1 O 10.1403 14.416 13.7845 0.00227279 -0.0061887 0.00209609 -0.111338 -1.26484 -1.30462 77 2 H 9.4205 14.6751 13.1404 0.018174 0.0160843 -0.00665149 4.39554 0.840146 -1.53529 78 2 H 10.0675 14.9772 14.6091 0.00521781 -0.00882642 0.00412866 -1.58646 -0.248321 -0.169226 79 1 O 17.2834 9.7509 6.39579 -0.00160108 0.010578 0.000328625 -9.07799 -8.51119 -8.12232 80 2 H 17.1939 10.1154 7.3227 -0.0198885 0.00772944 -0.000278256 13.1894 3.57296 -1.71818 81 2 H 17.5456 8.78691 6.44062 -0.0109615 0.00815241 0.00268253 3.45405 0.783237 -1.13275 82 1 O 9.62963 14.165 23.8154 0.00538641 -0.00392328 0.00179933 -1.7053 3.89444 -4.30068 83 2 H 9.50017 14.6749 22.965 0.0025356 0.0122124 0.0119325 1.76361 0.284283 0.523764 84 2 H 9.68531 14.8044 24.5823 0.0230606 -0.0176642 0.0119383 1.48271 -0.928581 -1.31041 85 1 O 9.86365 10.7414 5.94192 -0.00261899 0.000910721 -0.00304557 -6.75123 -5.23532 5.41349 86 2 H 10.4841 10.3322 5.27288 -0.00645563 0.00536461 -0.00931121 5.81422 2.36133 4.7664 87 2 H 9.18509 11.3024 5.46772 -0.00999871 -0.00208032 0.00398407 4.87991 2.18163 -3.68606 88 1 O 17.4716 2.52756 1.46708 0.00343498 -0.00500738 0.00713249 -3.93661 4.66585 3.68167 89 2 H 16.7948 3.26 1.39295 -0.00639141 -0.0169032 -0.0202516 -0.301835 -3.09141 -0.552483 90 2 H 17.0212 1.68667 1.76724 0.00590917 -0.0132164 -0.0123405 4.63489 -3.48694 -6.70874 91 1 O 21.3958 9.39063 2.54322 0.000849799 0.000869052 0.000551441 -12.0395 -2.78731 -1.28899 92 2 H 22.3387 9.05864 2.57076 0.000351979 -0.000244368 0.00357085 0.742879 3.93858 -3.05244 93 2 H 20.8542 8.91394 3.23568 0.000805809 0.00993813 0.00675718 1.92639 -7.26187 -3.29497 94 1 O 7.66299 11.3524 19.4597 -0.000122936 0.00510243 0.00475853 -3.2609 2.53474 1.2819 95 2 H 7.12251 10.9595 20.2037 -0.0029355 -0.00479228 -0.00252995 0.959115 1.04674 0.875194 96 2 H 7.11793 11.3629 18.6213 0.0113841 -0.00596767 -0.00284004 -0.166875 0.100738 0.957928 97 1 O 0.837083 17.0829 20.4403 0.00311656 -0.00157941 0.00417162 -10.982 4.33069 0.0320868 98 2 H 24.7685 17.2038 20.3344 0.00399518 -0.00380601 -0.00628757 -0.0779164 -0.356196 -3.76862 99 2 H 1.3171 17.7939 19.9264 0.00698412 -0.00196394 0.00729484 0.79999 0.710267 2.12542 100 1 O 9.6247 15.9943 16.2976 -0.00469801 0.00193853 0.00073141 5.19009 -6.80586 -3.34192 101 2 H 10.6003 16.2005 16.3741 -0.00665524 0.0117829 -0.00113046 -0.177709 0.877913 -0.627008 102 2 H 9.44571 15.085 16.6733 0.00527642 -3.81388e-05 0.000639165 1.7891 -0.388638 -0.0899866 103 1 O 1.44851 10.4649 17.9723 -0.00223224 -0.00476622 0.000494476 6.79679 9.39621 5.4953 104 2 H 2.32605 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-4.47162 1493 2 H 2.34027 24.8648 0.867618 0.0139737 0.0244437 -0.0086624 -2.67662 2.80907 -0.828963 1494 2 H 0.80418 0.172781 0.36175 -0.00290362 -0.0219818 0.0220234 1.30776 -3.95763 0.180945 1495 1 O 12.3995 16.3543 15.6998 -0.00241435 0.00147742 0.00167911 -4.58322 3.69973 -7.26884 1496 2 H 12.0356 16.7514 14.8573 -0.00127584 0.00703016 0.00382946 3.4463 1.03666 -1.58091 1497 2 H 13.0673 16.9805 16.1022 0.000978192 -0.00358161 0.0038731 -2.83226 0.210408 3.53334 1498 1 O 3.7002 17.0397 18.3303 0.00505833 -0.00559491 0.00678378 11.4651 -7.39949 8.11313 1499 2 H 3.36474 17.8056 18.8789 0.00123432 -0.000342677 -0.00295628 -7.57495 -0.29445 -5.43178 1500 2 H 4.36113 17.375 17.6589 -0.0202347 -0.00630317 -0.0183499 -6.96085 -1.57295 -3.02071 1501 1 O 10.9155 4.4159 16.0249 -0.000645289 -6.54765e-05 -0.00115995 -2.56273 -5.74893 0.18606 1502 2 H 10.1199 3.95608 16.4194 -0.00361322 -0.00122678 -0.00853601 -0.576967 3.15132 2.8602 1503 2 H 10.6118 5.1909 15.4707 0.00482115 0.0153496 0.0174539 1.3345 -0.206526 2.08619 1504 1 O 9.63365 18.6411 19.2054 0.00121346 -0.000916729 -0.00269261 1.60607 -1.75506 2.07452 1505 2 H 10.4436 18.1714 19.5566 -0.00591985 -0.00382453 0.00982737 0.131282 -0.504806 -1.95986 1506 2 H 9.03277 17.9794 18.7569 -0.0084391 -0.00362064 0.0142943 -2.33846 2.4011 1.79489 1507 1 O 18.2306 8.65244 0.0153757 0.00209738 -0.00316036 0.00320745 -4.06255 2.91838 -5.0126 1508 2 H 17.342 8.22966 0.193367 0.0149498 -0.0316242 -0.000522398 4.23209 -3.17641 0.679324 1509 2 H 18.1578 9.26146 24.144 -0.0200957 0.0133791 0.0180685 -6.78273 -2.02632 1.60366 1510 1 O 19.8864 14.4077 24.2233 0.00109752 -0.00323462 -0.0012027 9.30074 -0.39056 -13.3858 1511 2 H 20.2274 13.5264 24.5506 0.00387561 0.0016733 0.00901423 2.25885 2.87424 4.19447 1512 2 H 20.5813 14.8419 23.6501 -0.00852723 -0.0173327 -0.0234873 -0.834099 -3.1705 -1.62746 1513 1 O 23.45 23.5049 15.4474 -0.00514847 0.00901156 -0.000138648 -0.573488 -2.22082 0.583478 1514 2 H 23.7947 24.4416 15.3867 0.0165148 0.00221561 0.0183625 3.92485 -4.18052 -5.605 1515 2 H 23.2842 23.2722 16.4058 0.000643871 -0.0101456 -0.00378968 -0.320233 4.47434 0.0615636 1516 1 O 12.2985 21.2227 20.715 -0.00129027 -0.00132493 0.000538093 -5.93676 0.638329 7.75426 1517 2 H 12.8353 20.3891 20.5847 -0.0111037 -0.00856514 0.00645649 6.05417 4.32939 3.00766 1518 2 H 12.6826 21.9573 20.1556 0.0141544 -0.00677289 0.00397828 -7.3562 0.51069 -2.46431 1519 1 O 23.9846 0.0483463 3.77698 -0.00331904 0.00447969 -0.00216689 7.2473 21.694 -1.25371 1520 2 H 23.3731 0.656761 3.27104 -0.00394711 -0.00979199 -0.0184869 -1.16229 -3.82349 -2.10992 1521 2 H 23.8697 24.0296 3.4476 0.0266857 0.00170282 -0.00465799 1.75721 0.369894 9.02847 1522 1 O 11.3956 16.8154 0.370188 -0.0038949 0.00394136 0.00241801 -9.44106 4.71368 -0.999224 1523 2 H 10.7186 17.1705 1.01479 0.00427891 0.00685716 0.00934463 3.89912 -1.75221 5.31125 1524 2 H 11.9482 17.5705 0.0174725 0.0062749 -0.000518066 0.00889746 2.59909 -0.511934 4.35733 1525 1 O 1.76921 22.6151 18.1293 0.00480589 0.00523282 -0.000509813 4.33058 4.83191 5.04393 1526 2 H 1.66707 23.5094 18.5651 0.01486 -0.00694179 0.0267622 -0.460499 -2.82503 1.06696 1527 2 H 2.69187 22.267 18.2952 -0.00600302 -0.0197607 0.00678608 -4.31263 -4.65352 3.81694 1528 1 O 19.4984 16.3444 1.07644 -0.00371689 -0.00115433 -0.00277521 15.2582 3.03133 5.02142 1529 2 H 19.9124 15.9182 1.88076 0.0240704 0.0196555 -0.00603433 -6.2689 2.55926 1.63927 1530 2 H 19.7593 15.8338 0.257132 -0.00182492 -0.000674551 -0.00245411 -9.77547 -11.6996 4.35814 1531 1 O 19.5302 0.98929 21.9958 0.0120058 -0.00480561 -0.00122511 -1.27343 2.19054 2.94965 1532 2 H 20.1898 0.342907 22.3794 0.0175745 -0.0112697 -0.0217204 -0.721653 1.98859 1.30083 1533 2 H 19.6824 1.07589 21.0112 -0.00404794 0.00975075 -0.00241271 4.34043 3.10793 2.29003 1534 1 O 17.9567 16.8033 20.9898 0.000649001 -0.000364609 -0.0102096 -10.4733 5.39605 -1.02814 1535 2 H 17.8426 16.0306 21.6142 -0.00121401 0.00610237 -0.00257616 3.39541 0.417237 0.363783 1536 2 H 17.3513 16.6878 20.2023 -0.011424 0.0013701 -0.00118869 5.49623 -6.03672 -3.14081 ITEM: TIMESTEP 50020 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0423098 24.8767 -0.0423098 24.8767 -0.0423098 24.8767 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4036 23.2736 20.8393 -0.00311783 -0.00301168 0.00105119 -0.821563 -3.98847 1.52316 2 2 H 18.1703 23.0105 20.2536 0.00287586 -0.018416 0.0158526 0.314949 1.6849 1.73935 3 2 H 17.6184 23.0502 21.79 -0.0215158 0.00261715 0.00650539 -0.301121 2.29186 -0.268429 4 1 O 2.32205 19.0497 19.5022 -0.00421576 0.000447044 -0.000276745 1.70336 11.7405 -2.47072 5 2 H 2.38932 19.509 18.6165 -0.0187733 0.00361965 0.000280577 1.32229 -2.04893 -0.899245 6 2 H 2.21197 19.7327 20.2244 -0.0174955 -0.00346091 0.00137459 2.02396 1.70453 -1.43079 7 1 O 4.18762 3.12877 0.863752 -0.00114898 0.00168265 0.00198805 -4.20335 -10.2225 -0.142643 8 2 H 3.70285 2.27342 1.04656 0.0295147 -0.0212355 -0.0239908 2.6129 4.01492 1.17374 9 2 H 3.75913 3.59602 0.090374 0.0010186 -0.00512754 -0.00330884 -0.795072 2.20455 2.25932 10 1 O 6.70548 23.2469 24.8727 0.00162583 -0.00418484 0.00208979 -0.670011 2.07975 -1.68913 11 2 H 6.68946 22.286 0.230067 0.0074263 0.00385158 0.0302203 0.40525 3.08358 2.41112 12 2 H 7.63342 23.4995 24.5985 -1.4413e-05 -0.00678333 -0.00573695 -1.26943 -2.26448 -5.81493 13 1 O 7.66538 2.56313 4.40967 0.00155323 -0.00313215 -0.00469288 -3.09319 9.25161 5.64027 14 2 H 8.61722 2.25883 4.37153 0.00399794 0.00260625 0.0104065 -2.41231 -3.39391 -6.12264 15 2 H 7.21792 2.1589 5.20743 -0.00201372 0.0131545 0.001548 0.624246 -2.21386 -1.56597 16 1 O 17.5225 14.9424 22.9102 -0.0015384 0.00389372 0.00174582 1.22379 -6.01057 2.23422 17 2 H 18.3953 14.7606 23.3632 0.000975451 0.00117514 -0.0042323 -0.39503 -0.0431499 0.913094 18 2 H 17.2849 14.1695 22.3217 -0.000881619 0.0109604 -0.00774513 3.10698 2.11851 -3.77506 19 1 O 14.4244 22.7724 23.1778 -0.000172828 -0.00398486 0.00107441 -15.9713 -13.5383 -7.25837 20 2 H 14.7547 21.9058 23.5518 0.00423899 -0.0077124 -0.0115107 2.54172 1.6376 0.928257 21 2 H 13.6867 22.5948 22.5264 0.0138001 0.000477988 -0.0159183 2.25934 -3.24893 -1.62943 22 1 O 16.8522 1.55794 22.2496 -0.0104556 0.00584604 0.00545396 1.36092 5.14726 -6.49618 23 2 H 16.406 1.4406 21.3624 -0.0133761 0.00820327 0.00663306 1.44052 -0.622902 -0.918425 24 2 H 17.8443 1.51448 22.1321 -0.011167 -0.00477541 0.00366308 -0.185568 -5.80343 2.02817 25 1 O 1.282 3.54649 0.0981383 -0.00640032 0.00173093 -0.00111927 19.406 3.95818 7.55618 26 2 H 0.852626 3.06326 24.2541 0.00667243 -0.00778646 -0.00246573 -9.07404 2.88081 5.45908 27 2 H 1.39617 4.51099 24.7789 -0.00792868 -1.56332e-05 -0.00883896 -0.150335 0.469701 1.38515 28 1 O 6.32082 14.0588 3.99494 -0.00338143 -0.00184646 0.00273977 -3.15273 -2.53753 -17.4638 29 2 H 6.93213 13.9085 3.21794 0.00423533 -0.0228322 0.0128016 0.89614 4.54666 0.718191 30 2 H 5.739 14.8515 3.81277 0.0117438 0.00488696 -0.0161435 6.65673 4.47916 5.61851 31 1 O 8.6593 1.46918 21.4796 0.00162959 -0.00485001 0.00261796 9.78682 5.32794 -6.70343 32 2 H 8.81565 1.24739 20.5171 -0.0334248 -0.0358951 0.00407516 4.31732 0.0806966 5.74082 33 2 H 7.70594 1.74239 21.6081 0.00310306 -0.0131709 0.0309591 0.509423 -7.88569 -0.221196 34 1 O 8.06044 8.60599 6.28578 -0.00031588 0.00509988 -0.000147941 -2.8075 0.852616 0.455308 35 2 H 8.91237 9.10368 6.44881 9.96624e-05 0.00887135 -0.0140118 -0.135368 -0.0950107 -2.81691 36 2 H 7.36401 9.23908 5.94781 -0.00271997 -0.00179149 -0.00804872 -1.75969 -0.634027 2.84178 37 1 O 7.26711 9.08846 23.7442 0.00320657 0.00433733 7.70128e-05 10.0882 -21.6901 -0.514037 38 2 H 6.82762 8.52705 24.4455 -0.00560461 0.0228775 0.00930369 -0.0612828 7.56193 4.91779 39 2 H 8.25877 9.06426 23.871 0.00287476 -0.00992122 -0.000100981 -0.443463 3.52866 5.39943 40 1 O 17.3156 0.620976 15.4535 -0.000743083 -0.00368471 -0.00355624 -3.94279 -1.08841 9.15032 41 2 H 17.703 0.161459 14.6543 0.00862951 -0.0101646 0.00472825 -3.28312 0.539062 -0.639312 42 2 H 18.0103 0.686163 16.1699 -0.0137352 -0.0116721 0.00976392 1.62311 1.3175 -2.75153 43 1 O 19.7555 1.75117 2.93889 0.000140707 0.000966486 -0.00304176 6.4133 2.72296 2.1026 44 2 H 18.9937 1.91859 2.31311 -0.000414626 0.00335814 -0.0016893 -1.05147 2.01621 2.43641 45 2 H 19.8391 0.768933 3.10701 -0.00161409 0.000590745 -0.00449535 0.552468 -0.275789 -2.66004 46 1 O 23.8382 1.44364 6.14759 0.00095019 -0.0113084 -0.00477887 4.11995 -0.472498 -7.61628 47 2 H 24.1523 0.986568 5.31542 -0.00884744 -0.0180275 -0.00473413 -7.66886 -4.27765 -0.715353 48 2 H 22.9032 1.77236 6.01471 -0.00127227 -0.0140818 0.00423979 0.307462 1.98308 5.93146 49 1 O 22.3911 8.76919 12.399 -0.00609748 -0.00171428 -0.000355466 -1.43559 8.46968 9.49788 50 2 H 22.2787 7.77692 12.4521 -0.0132738 -0.000730231 0.00258602 1.45058 0.118453 -6.86387 51 2 H 21.6838 9.21455 12.948 0.0155585 0.00421497 0.0227911 -4.25575 -5.0876 -4.79344 52 1 O 2.51735 3.94358 22.1287 -0.00344443 0.004887 -0.00425723 2.87834 -1.78579 5.01743 53 2 H 2.39528 3.03186 22.521 -0.00496377 0.00586278 -0.0025147 -0.233462 -0.769657 -1.38984 54 2 H 2.7388 3.86138 21.1569 0.00430131 0.00238036 -0.00225513 2.4889 1.53829 0.881589 55 1 O 5.0513 9.27464 4.33649 0.004545 -0.00299472 -0.00470537 7.12461 -10.6716 -7.85429 56 2 H 5.84504 9.69073 3.89277 0.0099269 0.0012447 0.00895553 -1.99711 3.90263 0.703512 57 2 H 4.54273 8.73134 3.66848 0.00126614 0.0200591 -0.0208664 -0.861386 6.39415 -2.3326 58 1 O 11.3385 10.6648 8.79949 0.00125673 -0.00814318 -0.000526423 4.93229 -8.4501 -10.3546 59 2 H 11.2491 9.80588 9.30375 -0.0420557 0.00274989 0.010253 -0.781749 6.28491 0.663474 60 2 H 10.8444 10.5955 7.9328 0.0026104 0.00389322 -0.00223735 -1.48546 -0.449418 0.786068 61 1 O 6.37523 13.8643 20.311 -0.0016471 0.00260351 -0.000964777 6.3894 2.73853 5.8187 62 2 H 6.38235 13.9893 21.3031 0.00365285 -0.0223197 0.00210782 0.116842 -1.82404 -0.983821 63 2 H 7.04755 13.1686 20.0579 -0.0219644 -0.0102089 -0.0194863 -5.48205 -1.57471 -1.67227 64 1 O 20.1693 23.9978 3.3615 -0.00874383 -0.00323528 0.00368012 -5.66684 3.89588 -1.53961 65 2 H 20.0944 24.0087 4.35866 -0.0198994 -0.0106838 0.00290372 -0.385917 1.38351 -0.551919 66 2 H 19.317 23.6545 2.96694 -0.00678323 0.00613175 -0.00867275 1.44934 -3.38543 0.665557 67 1 O 20.8228 8.39536 24.7892 -0.00378025 0.00194161 0.00570021 9.25757 -2.65666 3.15372 68 2 H 21.2524 8.67341 0.729332 -0.00350255 -0.00227427 0.00690224 -0.803007 0.905604 0.485445 69 2 H 19.8553 8.19904 0.0294858 -0.000440193 -0.0127261 0.00793327 -0.869178 7.14519 -3.17684 70 1 O 4.45067 5.16807 2.63177 0.000594347 0.00259185 -0.000911921 1.79039 5.39548 5.70323 71 2 H 3.57582 5.63032 2.48687 0.00454421 0.00874375 -0.00497201 0.872043 1.0819 -0.666028 72 2 H 4.5292 4.39737 1.9994 0.00341186 0.00947462 -0.00892443 -0.152124 -0.782216 2.15637 73 1 O 23.9466 8.80193 2.37787 -0.00294565 0.00145628 0.00112634 4.84657 -4.83137 2.25272 74 2 H 24.0861 7.93245 2.85178 0.0169003 0.00132607 -0.00502775 3.3629 0.542113 -1.41069 75 2 H 24.0479 9.55555 3.02737 -0.00698969 -0.000214133 0.00366596 2.96471 -0.584006 -0.0505028 76 1 O 10.1425 14.4098 13.7866 0.00228176 -0.0062092 0.00205337 0.790621 -0.28514 -1.96848 77 2 H 9.43952 14.6914 13.1335 0.0198744 0.0162125 -0.00716252 3.79426 -0.225459 -0.925777 78 2 H 10.0723 14.9684 14.6132 0.00449526 -0.00895841 0.00407419 -1.8959 -0.386056 -0.0939535 79 1 O 17.2818 9.76131 6.39588 -0.00184822 0.0103424 9.06636e-05 -9.81766 -9.53489 -10.0773 80 2 H 17.1769 10.1239 7.32195 -0.0142627 0.00919421 -0.000847305 13.9207 3.48331 -1.02361 81 2 H 17.5355 8.79515 6.44293 -0.00947277 0.00846051 0.00226893 3.72122 0.69979 -0.860569 82 1 O 9.63493 14.1612 23.8174 0.00533801 -0.00381363 0.00169187 -2.01132 4.50256 -3.92252 83 2 H 9.50301 14.6873 22.9773 0.00323914 0.0122596 0.0121108 1.62576 -0.0589282 0.333078 84 2 H 9.70862 14.7866 24.5942 0.0236633 -0.0179936 0.0113354 1.41715 -0.655579 -1.59666 85 1 O 9.86089 10.7422 5.9388 -0.0027949 0.000776134 -0.00289821 -6.69376 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4.59102 -0.00235749 0.000518682 0.000495124 4.55239 -4.93657 10.2461 1475 2 H 11.2874 16.4093 5.02471 -0.0220516 -0.00126744 0.00694503 -2.57819 0.105456 0.539621 1476 2 H 10.133 17.2465 4.22899 -0.000807575 0.0165796 -0.00499898 0.457388 2.88771 1.84313 1477 1 O 9.43712 16.1579 21.5265 -0.00222591 0.00543562 0.00475539 -10.1063 -2.4969 4.0905 1478 2 H 10.3469 16.2622 21.1246 -0.000545545 0.00703618 0.009021 -1.31089 -1.72629 -1.52267 1479 2 H 8.74578 16.217 20.8064 0.000996711 0.0052535 0.00167364 -1.89067 0.405158 1.58036 1480 1 O 11.7118 9.43144 22.1324 -0.00233684 0.00166735 -0.00133444 7.92254 -21.1885 7.12895 1481 2 H 10.9388 10.0033 21.8578 0.0131671 0.0221941 -0.00213087 3.94951 -2.91839 -6.70886 1482 2 H 12.0664 9.75007 23.0115 0.010982 -0.00217539 -0.00534246 3.29713 8.5391 -4.84925 1483 1 O 9.99667 8.94448 24.4789 0.00797944 -0.00609306 -0.0016085 -7.42176 -3.31829 -3.64964 1484 2 H 10.5379 8.65524 0.349545 0.00502349 -0.00898124 -0.000665579 -0.552328 2.38636 0.717979 1485 2 H 10.601 9.08823 23.6952 0.00950068 -0.0143108 -0.0019143 -0.420151 -0.931283 -0.105686 1486 1 O 20.765 21.9652 21.525 0.000938525 -0.00172168 0.00320118 7.93144 -3.15023 6.12896 1487 2 H 20.2669 21.3186 22.1029 0.00350145 0.00943578 0.017856 -2.69179 2.21995 -1.11064 1488 2 H 20.2894 22.0659 20.6511 -0.0186548 0.00354047 0.0144979 2.2416 5.58884 1.60112 1489 1 O 4.20666 21.5863 18.9868 -0.00409451 -0.000681791 -0.000294979 -0.495729 7.34976 -5.72804 1490 2 H 5.08143 21.4509 18.5215 -0.0107117 -0.0119075 -0.00942503 -0.119359 -0.473557 1.06587 1491 2 H 4.1586 20.9882 19.7869 0.00362034 0.0122705 0.00982282 -0.316791 1.56759 -0.550136 1492 1 O 1.6922 24.6878 0.13615 0.00463949 0.00408627 0.00455755 1.15625 -3.28735 -4.50038 1493 2 H 2.35346 24.8901 0.858529 0.012748 0.0253697 -0.00885889 -3.23169 1.64834 -0.116205 1494 2 H 0.801292 0.149708 0.383547 -0.00225603 -0.023459 0.0219973 1.813 -3.15602 -0.31078 1495 1 O 12.397 16.3559 15.7015 -0.00253043 0.00157352 0.00148464 -4.28683 3.64536 -7.60805 1496 2 H 12.035 16.7588 14.8608 0.00016202 0.00746226 0.00317575 3.48194 1.04404 -1.56951 1497 2 H 13.0677 16.977 16.1069 -0.000236685 -0.00347873 0.00537397 -3.02152 0.285934 3.69755 1498 1 O 3.70521 17.0341 18.3373 0.00535268 -0.00575552 0.00697363 11.0315 -4.86773 6.38658 1499 2 H 3.36421 17.8053 18.875 -0.00191842 -0.000655811 -0.00503654 -7.616 -1.21425 -4.59095 1500 2 H 4.33927 17.3685 17.64 -0.0229137 -0.00713487 -0.0192874 -5.94337 -2.43325 -1.49308 1501 1 O 10.9148 4.41559 16.0238 -0.000714644 -0.000212958 -0.00116226 -2.73953 -5.52993 -0.359692 1502 2 H 10.1162 3.95532 16.4115 -0.00381565 0.000100974 -0.00722142 -0.397711 3.24635 3.47539 1503 2 H 10.6168 5.20605 15.4886 0.00537734 0.0152246 0.0183054 1.34451 -0.398327 2.01352 1504 1 O 9.63482 18.6403 19.2029 0.00124881 -0.000960948 -0.00263423 1.0941 -1.62405 2.39777 1505 2 H 10.4377 18.1676 19.5662 -0.00582977 -0.00404763 0.00894909 0.303797 -0.569451 -2.27372 1506 2 H 9.02377 17.9764 18.7717 -0.00938177 -0.00258154 0.0149984 -2.20205 2.6062 1.59509 1507 1 O 18.2328 8.64924 0.0182454 0.00196896 -0.00309433 0.00307445 -5.76477 2.14077 -5.16789 1508 2 H 17.358 8.19728 0.192717 0.016673 -0.0327384 -0.000263874 4.06769 -2.18656 0.566409 1509 2 H 18.1364 9.27435 24.1627 -0.0228039 0.0123827 0.01871 -6.26266 -2.77717 1.48408 1510 1 O 19.8878 14.4045 24.2222 0.00133575 -0.00324848 -0.00156221 8.91571 -0.659624 -14.1053 1511 2 H 20.2319 13.5287 24.5608 0.00485777 0.00290814 0.0106709 2.47279 3.07525 3.78615 1512 2 H 20.5728 14.824 23.6265 -0.00877209 -0.0185316 -0.0238987 -0.344135 -2.60326 -0.350551 1513 1 O 23.445 23.5141 15.4473 -0.00514763 0.00894867 -0.000125716 0.652735 -2.61536 0.405922 1514 2 H 23.8123 24.4432 15.4039 0.0180263 0.000514806 0.0159546 3.35505 -4.01481 -6.00013 1515 2 H 23.2851 23.2632 16.4021 0.000412917 -0.00822337 -0.00370932 -0.79268 4.78909 0.326314 1516 1 O 12.2971 21.2215 20.7158 -0.0014521 -0.00131459 0.000744124 -6.43595 0.156222 8.00089 1517 2 H 12.8255 20.3816 20.592 -0.0085216 -0.00677077 0.00767149 6.389 4.31793 2.84536 1518 2 H 12.6952 21.9508 20.1592 0.0110378 -0.00645415 0.00294288 -7.6627 1.02634 -2.52523 1519 1 O 23.9816 0.0528382 3.77461 -0.00312084 0.00504502 -0.00220571 7.92 21.5287 -1.70862 1520 2 H 23.3692 0.645917 3.25191 -0.00438375 -0.0113446 -0.019239 -0.940879 -3.65564 -1.51042 1521 2 H 23.897 24.0316 3.44462 0.0271358 0.00188851 -0.000895222 0.406279 0.524486 9.1024 1522 1 O 11.3916 16.8195 0.372329 -0.00413761 0.00406534 0.00240081 -9.11022 4.75667 -0.322793 1523 2 H 10.7236 17.1771 1.02499 0.00582691 0.00606327 0.0114463 3.55877 -2.07423 4.81341 1524 2 H 11.955 17.57 0.0270023 0.00731274 -0.000790069 0.010636 2.40038 -0.798556 4.01762 1525 1 O 1.77384 22.6207 18.129 0.00493446 0.00534014 -0.000356203 5.48815 3.36067 6.70529 1526 2 H 1.6816 23.5021 18.5922 0.0145446 -0.00804685 0.0269823 -1.06163 -2.4982 -0.0113795 1527 2 H 2.68476 22.2465 18.3029 -0.00780707 -0.0215296 0.00821681 -4.3787 -3.86619 3.07547 1528 1 O 19.495 16.3434 1.07348 -0.00331299 -0.00105441 -0.00265848 15.6418 4.61315 3.91392 1529 2 H 19.9353 15.9384 1.87484 0.0213811 0.020417 -0.00535732 -6.69321 1.10648 1.62387 1530 2 H 19.7556 15.8308 0.255315 -0.00581258 -0.00566829 -0.000514026 -9.43783 -12.3614 4.99016 1531 1 O 19.5424 0.984262 21.9948 0.011954 -0.0047463 -0.00115355 -2.72285 2.35929 2.52647 1532 2 H 20.2074 0.331785 22.3582 0.0172794 -0.0103878 -0.021059 -0.70369 2.26257 1.88955 1533 2 H 19.6794 1.08604 21.0095 -0.00217372 0.0109524 -0.00148187 4.69077 2.67999 2.19543 1534 1 O 17.9573 16.8031 20.9798 0.000383446 -0.000215482 -0.0102219 -9.83762 6.00989 0.111329 1535 2 H 17.8422 16.0368 21.6119 0.000174785 0.00620139 -0.00251321 3.2964 0.0587505 -0.0599957 1536 2 H 17.3411 16.688 20.2006 -0.00913428 -0.00114102 -0.00255221 5.53817 -6.06275 -3.42876 ITEM: TIMESTEP 50021 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0426064 24.877 -0.0426064 24.877 -0.0426064 24.877 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.4006 23.2708 20.8405 -0.00314869 -0.00311342 0.00109645 -1.53103 -3.7851 1.93522 2 2 H 18.1733 22.9927 20.27 0.00296952 -0.0176247 0.0164921 0.135905 2.13054 1.33915 3 2 H 17.597 23.0536 21.7967 -0.0215314 0.00353132 0.00635679 0.229218 2.11246 -0.448545 4 1 O 2.31762 19.0505 19.5021 -0.00418565 0.000741176 -0.000345062 0.609569 10.753 -2.75333 5 2 H 2.37058 19.5124 18.6167 -0.0180345 0.002806 -7.86985e-05 2.24025 -1.87204 -0.83189 6 2 H 2.19465 19.7297 20.2256 -0.0164929 -0.00273065 0.000802383 2.80966 1.81457 -1.32649 7 1 O 4.18622 3.13009 0.865463 -0.00123675 0.00141379 0.00197276 -2.50573 -10.3432 -1.03148 8 2 H 3.7327 2.25277 1.02254 0.0303946 -0.019473 -0.0233749 1.62225 4.48049 1.79754 9 2 H 3.75977 3.59114 0.0872406 0.000551286 -0.00421033 -0.00231742 -1.45674 2.21562 2.51814 10 1 O 6.70696 23.243 24.8751 0.00161254 -0.00413332 0.00205469 -0.35041 1.87047 -1.00073 11 2 H 6.69683 22.2907 0.260499 0.00761386 0.00513327 0.0310565 0.497334 3.09136 1.61326 12 2 H 7.63303 23.4925 24.5918 -0.000557684 -0.00780373 -0.00814105 -1.3482 -2.65105 -5.76785 13 1 O 7.66678 2.55988 4.40486 0.00145334 -0.00288125 -0.00453662 -4.55038 9.94423 6.32132 14 2 H 8.62063 2.26049 4.38048 0.00303382 0.00115384 0.00779489 -2.23373 -3.60461 -6.46265 15 2 H 7.21591 2.17135 5.20848 -0.00166681 0.012076 0.000933222 1.04759 -2.98458 -1.39643 16 1 O 17.5211 14.9463 22.9122 -0.00150356 0.00373465 0.00178601 1.44436 -6.16457 0.835506 17 2 H 18.3963 14.7618 23.3594 0.000768552 0.0011766 -0.00376266 -0.602012 0.049988 1.35036 18 2 H 17.2848 14.181 22.3134 0.000438235 0.01182 -0.00925406 3.25258 2.02151 -3.49418 19 1 O 14.424 22.7685 23.179 -0.00059688 -0.00433229 0.000878089 -16.4588 -13.0232 -7.75864 20 2 H 14.7595 21.8987 23.5407 0.00533049 -0.00697778 -0.0110417 2.71679 1.90319 1.33297 21 2 H 13.701 22.5948 22.5104 0.0147523 -0.000899817 -0.0165604 2.32674 -3.38979 -1.46223 22 1 O 16.8418 1.5636 22.2552 -0.0104013 0.0059748 0.00527586 2.81702 4.68565 -7.13708 23 2 H 16.393 1.44841 21.369 -0.0127654 0.00798121 0.00623703 1.50379 -0.448282 -0.990771 24 2 H 17.8332 1.50824 22.1364 -0.0112596 -0.00702999 0.00448511 -0.258532 -5.05906 1.93201 25 1 O 1.27558 3.54806 0.0968246 -0.00588556 0.00182921 -0.000922939 19.9768 3.55399 7.46138 26 2 H 0.85714 3.05585 24.2531 0.0027654 -0.00652475 -0.000280305 -9.75217 3.19963 5.07128 27 2 H 1.38794 4.51088 24.7707 -0.00803107 0.000200771 -0.00819572 -0.341823 0.572996 1.7155 28 1 O 6.31725 14.057 3.99725 -0.0034687 -0.00191259 0.00227458 -3.51336 -2.51519 -18.1198 29 2 H 6.93642 13.8866 3.23067 0.00464059 -0.0208642 0.013048 1.05585 4.93874 0.467164 30 2 H 5.75197 14.8574 3.79759 0.0144752 0.00672953 -0.0137229 6.5021 4.39815 6.0472 31 1 O 8.66097 1.46414 21.4824 0.00185841 -0.00473472 0.002457 7.70823 3.50118 -5.61255 32 2 H 8.78303 1.21124 20.5226 -0.0311759 -0.0355489 0.00635127 6.52402 1.59317 5.2255 33 2 H 7.70904 1.72733 21.6392 0.00336095 -0.0162752 0.0307026 0.732715 -7.06985 -1.0193 34 1 O 8.05999 8.61101 6.28549 -0.000395111 0.00512187 -0.000147746 -3.25112 0.816984 -0.440005 35 2 H 8.91235 9.11245 6.43407 1.61484e-05 0.00878894 -0.0150836 -0.267041 -0.30341 -2.34485 36 2 H 7.3608 9.23708 5.94019 -0.00344555 -0.00197391 -0.00677935 -1.73594 -0.244624 3.27564 37 1 O 7.27033 9.09244 23.7446 0.00346974 0.00376328 8.46544e-05 10.031 -22.223 1.09827 38 2 H 6.82187 8.55141 24.4561 -0.00554181 0.0259739 0.011191 0.364706 7.3539 4.17449 39 2 H 8.26145 9.05499 23.8723 0.00273781 -0.00838827 0.00210812 -0.216829 3.85906 5.24467 40 1 O 17.3149 0.616996 15.4502 -0.000850829 -0.0037223 -0.00331138 -4.2956 -1.7775 9.5842 41 2 H 17.7111 0.151115 14.6589 0.00731164 -0.00983952 0.00439569 -3.06806 1.02862 -0.963733 42 2 H 17.997 0.674484 16.1792 -0.0129828 -0.0110703 0.00861166 2.00403 1.58352 -2.80185 43 1 O 19.7559 1.75192 2.93565 0.000312364 0.00104009 -0.00298625 6.71427 2.90343 2.14973 44 2 H 18.9932 1.92212 2.31169 -0.000879533 0.00418185 -0.000631191 -1.18852 1.95218 2.6621 45 2 H 19.8378 0.76919 3.10174 -0.00137881 0.00048623 -0.00557638 0.581433 -0.227882 -2.54799 46 1 O 23.8395 1.43206 6.14256 0.00105024 -0.0113267 -0.00498274 3.52901 -0.896475 -7.96426 47 2 H 24.1421 0.967381 5.31037 -0.0120301 -0.0197095 -0.00499742 -7.66481 -3.82398 -0.552556 48 2 H 22.9022 1.75843 6.02003 -0.00109636 -0.0132135 0.00671877 0.540336 2.20262 6.0123 49 1 O 22.3852 8.7675 12.3988 -0.00610988 -0.00148925 -0.000107657 0.501781 8.74445 9.45484 50 2 H 22.266 7.7761 12.4533 -0.0126639 -0.000686975 -0.000232365 1.49022 0.0900781 -6.7163 51 2 H 21.6987 9.21764 12.9698 0.0135492 0.00208983 0.0207555 -5.4278 -5.15258 -5.01788 52 1 O 2.51371 3.94824 22.1247 -0.00336346 0.00483939 -0.00412548 3.32197 -1.86734 5.0684 53 2 H 2.39002 3.03734 22.5184 -0.00510015 0.00554784 -0.00308955 -0.422872 -0.748701 -1.37959 54 2 H 2.74339 3.86388 21.1551 0.00526707 0.00300643 -0.00189488 2.16378 1.4779 0.854532 55 1 O 5.05577 9.27143 4.33149 0.0047285 -0.00327388 -0.00491251 6.89826 -10.671 -7.97586 56 2 H 5.8544 9.69272 3.90167 0.0090995 0.00286471 0.00929737 -1.99105 3.90283 0.94219 57 2 H 4.54363 8.75264 3.64692 0.000929566 0.0227454 -0.0216915 -0.760523 6.546 -1.63981 58 1 O 11.3398 10.6565 8.79874 0.00136678 -0.00835027 -0.000798511 3.48111 -7.36785 -10.4528 59 2 H 11.2068 9.80987 9.31406 -0.0419691 0.00533359 0.0104371 1.20565 6.16366 0.221914 60 2 H 10.8467 10.5993 7.93062 0.00201172 0.00367171 -0.00193262 -1.39954 -0.618502 0.682554 61 1 O 6.37352 13.8669 20.3103 -0.00147441 0.00265907 -0.000816926 6.82163 1.50481 5.49099 62 2 H 6.38589 13.9666 21.3052 0.00363369 -0.0229869 0.00166022 -0.209749 -1.38752 -1.17315 63 2 H 7.02432 13.1581 20.0382 -0.0242284 -0.0107357 -0.0201238 -5.42321 -0.961846 -1.39638 64 1 O 20.1607 23.9949 3.36495 -0.00888546 -0.00313648 0.0036259 -5.14362 3.66831 -2.61613 65 2 H 20.0746 23.9986 4.36126 -0.0200015 -0.0100296 0.00267055 -0.102767 1.77027 -0.572008 66 2 H 19.3106 23.6602 2.95818 -0.00621484 0.00468268 -0.00835194 1.29035 -3.59752 0.88152 67 1 O 20.8194 8.39717 24.7952 -0.00352178 0.00186213 0.00577628 10.519 -3.42648 2.65052 68 2 H 21.2489 8.67124 0.736057 -0.00385268 -0.00186626 0.00710335 -0.883489 1.06065 0.482526 69 2 H 19.8548 8.1877 0.0364651 -0.000890609 -0.00959876 0.00661683 -1.30099 7.92532 -3.16732 70 1 O 4.4511 5.17056 2.6307 0.000646086 0.00273939 -0.000771805 2.16504 5.88203 5.01479 71 2 H 3.58033 5.63913 2.48153 0.00486634 0.00913072 -0.00516721 0.679394 0.781327 -0.273745 72 2 H 4.5324 4.40649 1.99067 0.00325994 0.00904134 -0.00793669 -0.580352 -1.30688 2.60424 73 1 O 23.944 8.80324 2.37878 -0.00281325 0.00133303 0.0011923 5.28634 -4.59789 2.78927 74 2 H 24.104 7.93378 2.84623 0.0182422 0.00156524 -0.0056604 3.10048 0.610113 -1.63683 75 2 H 24.0418 9.55514 3.03081 -0.00568782 -0.000451063 0.00364844 3.30915 -0.557557 -0.0344971 76 1 O 10.1447 14.4037 13.7887 0.00231655 -0.00620463 0.00199438 1.86455 0.649339 -2.54831 77 2 H 9.46011 14.7076 13.1261 0.0212937 0.0159084 -0.00742785 3.04142 -1.24194 -0.351543 78 2 H 10.0764 14.9594 14.6173 0.00364206 -0.00914047 0.00404536 -2.21577 -0.489766 -0.0455753 79 1 O 17.2799 9.77146 6.3957 -0.00211058 0.010083 -0.000191203 -10.2425 -10.3248 -11.4794 80 2 H 17.1656 10.1337 7.32077 -0.00840277 0.0106049 -0.001177 14.3164 3.31262 -0.564804 81 2 H 17.5269 8.80367 6.44488 -0.0078965 0.00873268 0.00194441 3.87514 0.610309 -0.703397 82 1 O 9.64018 14.1575 23.8193 0.00528217 -0.00368818 0.0015946 -2.27189 5.10105 -3.52008 83 2 H 9.50651 14.6996 22.9897 0.00388066 0.0121651 0.0122046 1.46479 -0.398451 0.116999 84 2 H 9.73251 14.7685 24.6055 0.0242304 -0.0182043 0.0106169 1.31136 -0.356736 -1.86723 85 1 O 9.85794 10.7428 5.93583 -0.00296681 0.000647227 -0.00274118 -6.44693 -4.80026 6.15099 86 2 H 10.476 10.3448 5.25793 -0.0015152 0.00725063 -0.0052571 6.02387 2.15884 5.00715 87 2 H 9.16894 11.2999 5.47218 -0.00606026 -0.000355724 0.00068512 4.58661 1.94661 -4.19266 88 1 O 17.4785 2.51731 1.48099 0.00315744 -0.00482031 0.00722742 -6.49749 2.38454 -0.140704 89 2 H 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13.0363 14.5872 12.0084 -0.000566878 0.0055077 -7.02691e-05 3.50178 3.57666 0.301737 1435 1 O 6.08496 15.3172 24.0643 0.00315467 -0.00192717 0.00647135 2.24113 2.54214 -6.45712 1436 2 H 6.77859 16.0308 23.966 0.00893504 -0.0109976 -0.0185545 -0.73968 -0.96004 3.49355 1437 2 H 5.19682 15.6734 23.7737 0.00371867 -0.000955154 0.00601759 -0.18452 1.92966 2.79018 1438 1 O 3.46298 12.3526 18.1515 0.000992727 -0.00494366 -0.00111389 -8.55542 -3.6468 -4.93153 1439 2 H 2.85306 12.4274 17.3625 0.0132598 -0.0162032 -0.0116466 2.45835 6.9335 -0.749316 1440 2 H 3.31252 13.1287 18.7639 -0.0166042 -0.00224697 -0.00885301 5.85604 -0.311421 -0.132616 1441 1 O 24.5672 21.6028 23.4349 -0.000686918 0.00748408 -0.0040661 4.65729 -8.24782 -0.480716 1442 2 H 0.573283 21.9131 23.6512 0.000857447 -0.000482533 0.000672642 -0.57441 1.87319 -0.756903 1443 2 H 23.9348 21.9238 24.1399 -0.00149876 0.0129124 -0.00732152 -2.02028 9.42784 -6.80281 1444 1 O 2.85393 15.6162 1.5643 0.000453636 0.00775761 -0.0099181 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-0.00999535 0.00302083 -2.16381 1.69147 -3.07231 1456 1 O 16.6343 13.9708 20.3655 0.00221927 -0.000506484 0.000320181 -9.27168 -4.75223 1.10954 1457 2 H 17.066 13.0687 20.3716 -0.000687611 -0.00176609 0.0187529 0.756068 1.2569 -3.85996 1458 2 H 15.6713 13.8812 20.6197 0.00987294 0.0117546 0.0335443 2.22649 1.41376 -1.14264 1459 1 O 20.7682 14.2133 16.8702 0.00205575 -0.00296625 -0.00428185 2.06609 8.73347 -0.404578 1460 2 H 20.2134 14.0222 17.68 0.00130606 0.0138977 -0.000823447 2.02093 -3.80996 -0.651033 1461 2 H 21.5387 14.7979 17.1245 -0.020098 0.0344835 -0.0230527 1.74147 -9.46655 -3.22026 1462 1 O 13.9884 8.60104 1.52581 -0.00212752 -0.00493981 0.00703874 6.33058 17.4652 -3.76364 1463 2 H 14.1478 9.24518 2.27395 -0.0237276 0.0226519 -0.0121668 -1.30857 -0.0456823 -4.03403 1464 2 H 14.8596 8.37292 1.091 0.00723716 -6.59432e-05 0.023317 0.472115 0.00282697 2.58255 1465 1 O 23.3562 8.83498 20.1181 0.00346619 0.00406098 0.00196027 2.06108 3.47432 -8.10539 1466 2 H 22.4067 8.66309 20.3808 0.00124382 -0.00783077 -0.0138801 1.32721 2.78395 1.82904 1467 2 H 23.8404 7.96447 20.0297 0.00830458 0.00875166 -0.0178983 1.88088 1.44751 9.13875 1468 1 O 3.40461 0.402737 2.09574 0.00439107 9.14717e-05 0.00736935 -0.864998 2.42904 0.865789 1469 2 H 2.81688 0.40733 2.90482 0.00255393 0.00694706 0.00596486 4.40416 3.55048 3.10749 1470 2 H 4.34795 0.215937 2.37007 0.00149183 -0.0111807 0.00956249 0.335417 -2.91829 -4.63771 1471 1 O 21.6073 23.1804 12.8429 -0.00619977 0.00126337 0.003291 5.39509 2.27134 4.06955 1472 2 H 22.2307 23.3493 12.0795 -0.00400656 -0.0103673 0.0025314 -0.100824 2.38944 0.843931 1473 2 H 22.1169 23.2121 13.7027 -0.00635933 0.00164521 0.00334469 -0.262236 1.75006 0.547893 1474 1 O 11.0622 17.2829 4.59146 -0.00224808 0.000391341 0.000765643 3.82057 -4.80348 10.4414 1475 2 H 11.2648 16.4081 5.03159 -0.0230102 -0.00117098 0.00714345 -2.03718 0.359513 0.415362 1476 2 H 10.1322 17.2638 4.22418 -0.000600443 0.0176758 -0.00421956 0.540754 2.39168 1.91307 1477 1 O 9.43469 16.1634 21.5315 -0.00248297 0.00537632 0.00486059 -9.54698 -2.05168 3.94363 1478 2 H 10.346 16.269 21.1335 -0.00107217 0.00628142 0.00838354 -1.22646 -1.9114 -1.55017 1479 2 H 8.7463 16.2224 20.8086 0.000222676 0.0053694 0.0023135 -1.839 0.152489 1.50244 1480 1 O 11.7096 9.43276 22.1314 -0.0021206 0.00113356 -0.00115439 8.62059 -19.6381 6.64399 1481 2 H 10.9528 10.0249 21.8545 0.0145249 0.0206411 -0.00485525 2.59106 -4.56735 -6.41765 1482 2 H 12.0781 9.74961 23.0054 0.0122624 0.00122872 -0.00729428 2.87026 7.86319 -4.55436 1483 1 O 10.0045 8.93826 24.4776 0.00778044 -0.006183 -0.00170702 -7.81641 -3.54549 -3.88159 1484 2 H 10.5427 8.64666 0.348741 0.00483504 -0.00794924 -0.000381418 -0.356422 2.58746 0.651292 1485 2 H 10.6104 9.07365 23.6936 0.00930034 -0.0146467 -0.0019639 -0.546582 -0.685172 -0.133006 1486 1 O 20.7662 21.9636 21.5285 0.00113673 -0.00179175 0.00336187 7.22447 -2.20472 6.15218 1487 2 H 20.27 21.3288 22.1208 0.00246707 0.0102375 0.0173344 -2.29269 1.64172 -1.40554 1488 2 H 20.2713 22.0709 20.6661 -0.0175594 0.00576029 0.0150557 3.03913 5.10638 1.08438 1489 1 O 4.20237 21.5859 18.9866 -0.00410592 -0.000492375 -0.000436466 -0.366409 7.13799 -5.09187 1490 2 H 5.07052 21.4391 18.5125 -0.0107812 -0.0121533 -0.00899897 -0.213942 -0.709281 0.988417 1491 2 H 4.16196 21.001 19.7967 0.0034402 0.0128453 0.00954176 -0.551753 1.19989 -0.805607 1492 1 O 1.6966 24.6921 0.140356 0.00467177 0.00400655 0.0044391 1.30106 -2.81948 -4.56881 1493 2 H 2.3653 24.9161 0.849371 0.011331 0.0258025 -0.00875359 -3.59773 0.433137 0.624916 1494 2 H 0.799136 0.125302 0.405194 -0.00142561 -0.0245958 0.0217615 2.18856 -2.31789 -0.828414 1495 1 O 12.3944 16.3576 15.703 -0.00263775 0.00166877 0.00128174 -3.91476 3.63538 -7.9134 1496 2 H 12.0359 16.7665 14.8637 0.00160761 0.00789502 0.00253423 3.48329 1.03997 -1.52202 1497 2 H 13.0669 16.9737 16.1131 -0.00153615 -0.0033403 0.0069342 -3.23966 0.381598 3.81928 1498 1 O 3.7105 17.0284 18.3445 0.00562755 -0.00585138 0.00711758 9.97652 -2.44928 4.6054 1499 2 H 3.36049 17.8045 18.8691 -0.0050321 -0.00135735 -0.00673717 -7.38632 -2.16585 -3.60236 1500 2 H 4.31493 17.3609 17.6205 -0.0251027 -0.00829841 -0.0195804 -4.60052 -3.17197 0.0843286 1501 1 O 10.914 4.41511 16.0227 -0.000789057 -0.00035341 -0.00117855 -2.94965 -5.211 -0.882727 1502 2 H 10.1122 3.9559 16.4051 -0.00393292 0.00145183 -0.00565616 -0.166748 3.26244 4.06757 1503 2 H 10.6224 5.22102 15.5074 0.00593627 0.0150174 0.0191182 1.34775 -0.602278 1.90007 1504 1 O 9.63602 18.6395 19.2004 0.0012707 -0.0010012 -0.00256852 0.576271 -1.45174 2.63435 1505 2 H 10.4318 18.1635 19.5748 -0.00567506 -0.00430195 0.00795419 0.442528 -0.655289 -2.52134 1506 2 H 9.01385 17.9745 18.7872 -0.0102629 -0.00146687 0.0156244 -2.0418 2.765 1.41886 1507 1 O 18.2348 8.64608 0.0209573 0.00179628 -0.00304919 0.00293758 -7.44633 1.31878 -5.30733 1508 2 H 17.3756 8.16399 0.192279 0.0183017 -0.0334333 -4.27009e-05 3.77748 -1.15654 0.499304 1509 2 H 18.1124 9.28608 24.182 -0.0252672 0.0110855 0.0192912 -5.60257 -3.47481 1.31377 1510 1 O 19.8895 14.4013 24.2207 0.00156124 -0.00327034 -0.00193617 8.32587 -1.00439 -14.4908 1511 2 H 20.2375 13.5323 24.5725 0.00592376 0.00422488 0.0121435 2.66271 3.26873 3.30768 1512 2 H 20.5642 14.805 23.6028 -0.00879829 -0.0194646 -0.0237912 0.21923 -1.88933 0.872153 1513 1 O 23.4402 23.5233 15.4473 -0.00511394 0.00887519 -0.000118652 1.936 -3.02547 0.134666 1514 2 H 23.8313 24.4432 15.4187 0.0192754 -0.00110173 0.0134089 2.66065 -3.77421 -6.2683 1515 2 H 23.2856 23.2562 16.3985 -1.84821e-05 -0.00616794 -0.00351858 -1.28599 5.11584 0.593293 1516 1 O 12.2956 21.2204 20.7169 -0.00162629 -0.00131636 0.00095601 -6.88241 -0.288923 8.20193 1517 2 H 12.8183 20.3759 20.6004 -0.00581397 -0.004971 0.00881282 6.65844 4.35491 2.65277 1518 2 H 12.7047 21.9448 20.1618 0.00780461 -0.0059395 0.00188463 -7.91749 1.45433 -2.57416 1519 1 O 23.9789 0.0578706 3.77218 -0.00290521 0.00560333 -0.00225485 8.57855 21.1569 -2.04418 1520 2 H 23.3648 0.633533 3.23214 -0.0047189 -0.0128042 -0.0197329 -0.673287 -3.37531 -0.86643 1521 2 H 23.9245 24.0339 3.4454 0.0270134 0.00213455 0.00285812 -1.00015 0.660733 8.98241 1522 1 O 11.3873 16.8237 0.374439 -0.00436941 0.00419032 0.00240301 -8.60689 4.7917 0.484702 1523 2 H 10.7301 17.1828 1.03716 0.00721218 0.00513339 0.013315 3.11499 -2.40707 4.18876 1524 2 H 11.9628 17.5692 0.0381775 0.00825376 -0.00117998 0.012218 2.13261 -1.08002 3.60357 1525 1 O 1.77859 22.6263 18.1289 0.00509032 0.00540513 -0.000159343 6.42016 1.59653 8.35098 1526 2 H 1.69566 23.4938 18.6193 0.0139979 -0.00898357 0.0267635 -1.57513 -2.01394 -1.04691 1527 2 H 2.67582 22.2244 18.3119 -0.00960407 -0.0229327 0.00932711 -4.27856 -2.89099 2.27305 1528 1 O 19.4921 16.3425 1.0706 -0.00290116 -0.000921545 -0.0025753 15.8621 5.55083 2.45409 1529 2 H 19.9555 15.9592 1.86957 0.0185554 0.0206035 -0.00467398 -6.92536 -0.211109 1.66946 1530 2 H 19.748 15.8226 0.255547 -0.00964596 -0.0108275 0.00170884 -9.03158 -12.4962 5.72032 1531 1 O 19.5545 0.979274 21.9939 0.011866 -0.00468266 -0.00109321 -4.03105 2.51896 2.09107 1532 2 H 20.2247 0.321579 22.3378 0.0170005 -0.00939979 -0.0201562 -0.642548 2.49963 2.46374 1533 2 H 19.6784 1.09728 21.0087 -0.000169193 0.0119764 -0.000594369 4.96796 2.25255 2.08102 1534 1 O 17.9577 16.8031 20.9698 0.00013412 -5.15118e-05 -0.0102062 -9.23116 6.53071 1.11708 1535 2 H 17.8432 16.0431 21.6096 0.00151535 0.00616274 -0.00261276 3.16281 -0.245917 -0.41928 1536 2 H 17.3333 16.6857 20.1975 -0.00682624 -0.00364361 -0.00401348 5.58404 -5.99527 -3.61164 ITEM: TIMESTEP 50022 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0429295 24.8773 -0.0429295 24.8773 -0.0429295 24.8773 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3975 23.2679 20.8419 -0.00319802 -0.00320913 0.00115244 -2.23517 -3.52875 2.34502 2 2 H 18.1765 22.9758 20.287 0.00299191 -0.0166575 0.0169578 -0.0284009 2.53155 0.90273 3 2 H 17.5756 23.0578 21.8032 -0.0213282 0.0043634 0.00614131 0.752501 1.89633 -0.590507 4 1 O 2.31318 19.0515 19.5019 -0.00418295 0.00100754 -0.000421246 -0.395526 9.61668 -3.07245 5 2 H 2.35275 19.515 18.6166 -0.016934 0.00208515 -0.000408678 3.06469 -1.60157 -0.758042 6 2 H 2.17848 19.7276 20.2264 -0.0151845 -0.00195365 0.000274604 3.49652 1.92959 -1.2166 7 1 O 4.18473 3.13113 0.867123 -0.00127911 0.001145 0.00193638 -0.731559 -10.2163 -1.75435 8 2 H 3.76321 2.23396 0.999245 0.0308457 -0.0175553 -0.0225203 0.547788 4.76201 2.32299 9 2 H 3.7598 3.58716 0.085126 -0.000183493 -0.00330877 -0.00123066 -2.08371 2.12888 2.71846 10 1 O 6.70842 23.2392 24.8774 0.00160808 -0.00408646 0.00203761 0.00612916 1.72121 -0.309736 11 2 H 6.7044 22.2968 0.291576 0.00783708 0.00639193 0.0315376 0.577297 2.9726 0.701251 12 2 H 7.63207 23.4844 24.5828 -0.00114176 -0.00898812 -0.010515 -1.46598 -3.05476 -5.66979 13 1 O 7.66805 2.55687 4.40019 0.00131685 -0.00261445 -0.00436383 -5.89047 10.465 6.90219 14 2 H 8.6231 2.26063 4.38672 0.0021382 -0.000366041 0.00505317 -2.08199 -3.71875 -6.74872 15 2 H 7.21433 2.18254 5.20894 -0.00114779 0.0106986 0.000402491 1.45343 -3.65336 -1.16091 16 1 O 17.5197 14.95 22.9142 -0.00146251 0.00357225 0.00178972 1.69797 -6.26233 -0.555138 17 2 H 18.3971 14.763 23.3562 0.000481305 0.00121002 -0.00311953 -0.782124 0.110875 1.74893 18 2 H 17.2861 14.1933 22.3037 0.00181137 0.0126369 -0.010634 3.36355 1.91326 -3.15341 19 1 O 14.4233 22.7643 23.1801 -0.00103166 -0.00466435 0.000669236 -16.7912 -12.3635 -8.21575 20 2 H 14.7655 21.8923 23.5303 0.00647929 -0.00613519 -0.010405 2.81785 2.15752 1.73661 21 2 H 13.7162 22.5935 22.4938 0.0157295 -0.00232128 -0.0171268 2.37983 -3.45915 -1.2645 22 1 O 16.8316 1.56935 22.2607 -0.0103099 0.00609076 0.00508088 4.19012 4.17105 -7.78497 23 2 H 16.3807 1.45602 21.3753 -0.0121316 0.00783858 0.00581218 1.55161 -0.239937 -1.05704 24 2 H 17.8221 1.49988 22.1416 -0.0113835 -0.00896197 0.00526264 -0.337379 -4.24891 1.81384 25 1 O 1.26967 3.54971 0.0956797 -0.00536108 0.00191683 -0.000731927 20.1457 3.14353 7.14862 26 2 H 0.857582 3.04975 24.2542 -0.00136164 -0.00514226 0.0017544 -10.1334 3.4624 4.73255 27 2 H 1.37956 4.511 24.7631 -0.0082013 0.000458679 -0.00741847 -0.477369 0.669658 2.03054 28 1 O 6.31358 14.0551 3.99907 -0.00356286 -0.00197378 0.00179313 -3.68065 -2.16083 -18.7044 29 2 H 6.94114 13.8668 3.24358 0.00510313 -0.0187689 0.0131936 1.17224 5.1599 0.232708 30 2 H 5.76762 14.8651 3.7849 0.0171024 0.00848651 -0.0111334 6.1545 4.06663 6.43142 31 1 O 8.66283 1.45917 21.485 0.00203599 -0.00466798 0.00233366 5.86923 1.612 -3.82513 32 2 H 8.75312 1.17573 20.5302 -0.0280806 -0.0345865 0.00832767 8.3935 3.04818 4.29664 33 2 H 7.71243 1.70931 21.67 0.00369824 -0.0190153 0.0300908 0.892057 -6.13087 -1.93235 34 1 O 8.05944 8.61605 6.28518 -0.000484969 0.00514177 -0.000170855 -3.62026 0.694543 -1.32706 35 2 H 8.91222 9.12109 6.41834 -0.00012409 0.00863482 -0.0159576 -0.408671 -0.440259 -1.86466 36 2 H 7.35687 9.23497 5.93392 -0.00416221 -0.0019951 -0.00532919 -1.71671 0.142747 3.71245 37 1 O 7.2738 9.09582 23.745 0.00373127 0.0031779 0.000138239 9.96382 -22.5529 2.99965 38 2 H 6.81626 8.57881 24.4684 -0.00531274 0.0289635 0.012738 0.739726 7.04785 3.27794 39 2 H 8.26404 9.04732 23.8758 0.00269003 -0.00673316 0.00420976 -0.0137387 4.11676 4.88139 40 1 O 17.3141 0.612944 15.4471 -0.000967502 -0.00377775 -0.00305562 -4.62567 -2.4563 9.98198 41 2 H 17.7179 0.14117 14.6632 0.00609645 -0.00931098 0.00393454 -2.78798 1.51926 -1.25879 42 2 H 17.9846 0.663438 16.1873 -0.0120785 -0.0103653 0.00744626 2.35475 1.81501 -2.81444 43 1 O 19.7565 1.75272 2.93245 0.000491193 0.00111838 -0.00292965 6.96161 3.08203 2.18487 44 2 H 18.9922 1.92644 2.31135 -0.00139682 0.00497482 0.000518599 -1.30382 1.86806 2.87801 45 2 H 19.8367 0.769327 3.09539 -0.00113582 0.000403898 -0.00660551 0.58952 -0.168878 -2.40998 46 1 O 23.8409 1.42044 6.13731 0.00113355 -0.0113562 -0.00519446 2.84056 -1.33637 -8.21755 47 2 H 24.1288 0.94658 5.30507 -0.0151929 -0.0211755 -0.00518246 -7.57291 -3.23756 -0.338374 48 2 H 22.9015 1.7454 6.02783 -0.000811291 -0.0122579 0.00921536 0.833327 2.40372 6.01619 49 1 O 22.3794 8.76603 12.3988 -0.00607402 -0.00125953 0.000137214 2.2523 8.8268 9.27268 50 2 H 22.2539 7.77531 12.4516 -0.0120267 -0.000643722 -0.00297088 1.58134 0.118411 -6.47865 51 2 H 21.7113 9.21857 12.9895 0.0110837 -3.13509e-05 0.0186364 -6.45342 -5.06814 -5.19558 52 1 O 2.51014 3.95283 22.1209 -0.00327039 0.00479024 -0.00399221 3.80303 -1.90101 5.13189 53 2 H 2.38458 3.04249 22.5153 -0.00531946 0.00524736 -0.00365302 -0.633246 -0.699817 -1.335 54 2 H 2.74885 3.86697 21.1536 0.00609024 0.00359617 -0.00154745 1.80185 1.36328 0.819717 55 1 O 5.0604 9.26793 4.32626 0.00490557 -0.00354885 -0.00512529 6.63414 -10.3518 -8.28795 56 2 H 5.86292 9.69632 3.91094 0.00828362 0.0044644 0.00975438 -1.94124 3.80461 1.25867 57 2 H 4.5442 8.77665 3.62466 0.000643046 0.025467 -0.022207 -0.620128 6.56493 -0.841569 58 1 O 11.3411 10.648 8.79771 0.00143884 -0.00852256 -0.00107552 2.02743 -5.79222 -10.7304 59 2 H 11.1651 9.81641 9.32447 -0.0410642 0.00779637 0.0104439 3.15931 5.70211 -0.19053 60 2 H 10.8484 10.6027 7.92871 0.00145191 0.0033689 -0.00167548 -1.29807 -0.840973 0.556679 61 1 O 6.37198 13.8697 20.3097 -0.00129297 0.00268096 -0.000679365 7.05805 0.164046 5.03097 62 2 H 6.38932 13.9434 21.3069 0.00348466 -0.0234606 0.00114291 -0.508767 -0.891718 -1.3196 63 2 H 6.99882 13.1472 20.018 -0.0264382 -0.0109927 -0.0206353 -5.22107 -0.275264 -1.06566 64 1 O 20.1519 23.9921 3.36831 -0.00901409 -0.00304408 0.00354204 -4.67692 3.40441 -3.80442 65 2 H 20.0548 23.9892 4.3636 -0.019978 -0.00922347 0.00243235 0.218375 2.11526 -0.576031 66 2 H 19.3049 23.6645 2.94976 -0.00572132 0.00316231 -0.00793913 1.08834 -3.72864 1.10852 67 1 O 20.8162 8.39888 24.8013 -0.00323178 0.00176395 0.00583976 11.6665 -4.08578 2.19272 68 2 H 21.2451 8.66949 0.742957 -0.00423583 -0.00139817 0.00730401 -0.962143 1.19497 0.483443 69 2 H 19.8539 8.17964 0.0421036 -0.00150324 -0.0061727 0.00530249 -1.65074 8.58362 -3.1664 70 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1.94808 2.50049 1438 1 O 3.46363 12.3476 18.1505 0.000778919 -0.00503811 -0.00124219 -7.79811 -3.56714 -4.87845 1439 2 H 2.86659 12.4126 17.3509 0.0141598 -0.0133662 -0.0118866 1.87648 6.73775 -0.405418 1440 2 H 3.29689 13.1264 18.7552 -0.0141498 -0.00234549 -0.00883238 5.97176 -0.163023 0.233114 1441 1 O 24.5668 21.6104 23.4311 -0.000565813 0.00726308 -0.0040771 4.60591 -8.66825 -0.352301 1442 2 H 0.573715 21.9133 23.652 0.000611058 0.000329412 0.000398333 -0.612867 2.03906 -0.564882 1443 2 H 23.9331 21.9389 24.1315 -0.00229888 0.0167478 -0.0101709 -1.83473 9.05081 -6.92546 1444 1 O 2.85417 15.6238 1.55418 0.000526144 0.00712527 -0.00976168 2.98929 -24.638 6.17304 1445 2 H 2.7949 16.6049 1.73845 0.0208355 0.0107488 -0.022937 3.43705 -0.31439 -13.1284 1446 2 H 3.59643 15.2274 2.09452 -0.000576886 0.000960896 -0.0128006 5.31114 4.75555 -2.26045 1447 1 O 6.04292 19.051 24.2934 -0.00558543 -0.00276377 -0.00206714 -6.45703 4.75504 -2.79329 1448 2 H 5.2736 19.1642 23.6646 0.00145321 0.0133352 -0.00775746 3.71162 -5.90184 -5.0021 1449 2 H 6.8835 18.9114 23.7699 0.000299239 0.0111512 0.00374466 3.61916 0.195422 7.54811 1450 1 O 9.63437 17.699 11.6334 -0.000224125 -0.00639067 0.00232953 4.42446 -6.06661 10.6217 1451 2 H 8.85828 17.8307 12.2501 -1.36371e-05 0.0136411 -0.00172251 0.733843 -1.02981 -0.260138 1452 2 H 9.59492 18.3762 10.8986 0.0114513 -0.0165167 -0.00759483 -0.867524 -1.90418 0.441603 1453 1 O 6.55333 8.43771 1.61954 0.00478768 0.00491964 0.00485532 -2.68745 -3.50885 -2.24243 1454 2 H 6.52879 7.71132 2.30642 0.00405539 -0.00433789 -0.00499048 2.38629 1.07588 0.6703 1455 2 H 7.33557 9.03564 1.79454 0.0162029 -0.00914495 0.00181155 -2.64199 2.40726 -2.75474 1456 1 O 16.6366 13.9702 20.3661 0.00198217 -0.000617421 0.000365432 -8.86554 -3.73108 2.35048 1457 2 H 17.0656 13.0672 20.3898 -0.000399929 -0.00130196 0.0170521 0.630158 0.979637 -4.33743 1458 2 H 15.6818 13.8933 20.6533 0.010767 0.0122401 0.0329488 2.08027 0.924154 -1.7307 1459 1 O 20.7705 14.2105 16.8661 0.00206964 -0.00272858 -0.0043191 -1.00773 9.44866 -2.43522 1460 2 H 20.2153 14.0353 17.6792 0.00236462 0.0120668 -0.000939963 3.07938 -5.01377 0.0897245 1461 2 H 21.5192 14.8304 17.1009 -0.0191116 0.0304135 -0.0240416 3.01383 -10.1482 -1.54176 1462 1 O 13.9864 8.59623 1.53252 -0.0019596 -0.00445494 0.00694161 6.51526 19.6269 -3.67832 1463 2 H 14.1239 9.26774 2.26068 -0.0240824 0.0223983 -0.0136837 -0.397898 -1.17894 -3.2734 1464 2 H 14.867 8.37275 1.11456 0.00737523 -3.3659e-05 0.0243223 0.192277 0.152736 2.2584 1465 1 O 23.36 8.83899 20.1201 0.00352938 0.00415399 0.00174413 2.76477 3.631 -8.42833 1466 2 H 22.4085 8.65574 20.3675 0.00178397 -0.00667528 -0.0130293 1.27524 2.78449 2.27189 1467 2 H 23.8494 7.97341 20.0139 0.00899756 0.00917897 -0.0140642 1.45708 0.610317 9.33709 1468 1 O 3.40875 0.402548 2.10285 0.00436765 0.000159572 0.00738479 -0.934411 2.77895 0.301195 1469 2 H 2.8201 0.414702 2.91118 0.00440492 0.00835221 0.00725164 4.51418 3.21909 3.09189 1470 2 H 4.3493 0.203834 2.37841 0.00161433 -0.0123782 0.00762383 0.254623 -2.85035 -4.70451 1471 1 O 21.6014 23.1819 12.8462 -0.00604689 0.00131328 0.00341087 6.30884 1.54281 5.09163 1472 2 H 22.227 23.3397 12.0822 -0.00406983 -0.00930951 0.00286116 -0.203527 2.70857 0.744648 1473 2 H 22.1107 23.2144 13.7062 -0.00642303 0.00246183 0.00356074 -0.0438882 2.18445 0.49269 1474 1 O 11.06 17.2834 4.59216 -0.00215874 0.000269188 0.00103954 3.01622 -4.53931 10.5045 1475 2 H 11.2413 16.4071 5.03863 -0.0237328 -0.000974386 0.0072914 -1.44195 0.587879 0.29663 1476 2 H 10.1317 17.2821 4.22014 -0.000360832 0.0185532 -0.00342259 0.613841 1.83375 1.92751 1477 1 O 9.43201 16.1688 21.5367 -0.00272503 0.00532837 0.00496196 -8.96092 -1.62606 3.79924 1478 2 H 10.3446 16.275 21.1418 -0.00156343 0.00545878 0.00774128 -1.14045 -2.05311 -1.54544 1479 2 H 8.74604 16.2279 20.8114 -0.00052477 0.0053796 0.00291794 -1.76244 -0.103993 1.40967 1480 1 O 11.7076 9.43356 22.1306 -0.00188447 0.000640904 -0.000989035 9.44261 -18.0418 6.00457 1481 2 H 10.9678 10.0445 21.8485 0.0152902 0.0184415 -0.00741541 1.09433 -6.03379 -5.91735 1482 2 H 12.0909 9.7524 22.9975 0.0133323 0.0043082 -0.00911822 2.28327 6.97451 -4.23302 1483 1 O 10.0121 8.93194 24.4761 0.0075715 -0.00627781 -0.00181126 -8.17799 -3.69323 -4.08656 1484 2 H 10.5474 8.63915 0.348182 0.00472771 -0.00684408 -0.000130147 -0.16131 2.73849 0.55945 1485 2 H 10.6195 9.05877 23.6919 0.00904929 -0.0148772 -0.0020254 -0.664181 -0.423447 -0.163098 1486 1 O 20.7676 21.9621 21.5321 0.00131733 -0.00183449 0.00352315 6.58546 -1.06031 6.17597 1487 2 H 20.2722 21.3396 22.1381 0.00160288 0.0107882 0.0166888 -1.87156 1.01045 -1.70711 1488 2 H 20.2546 22.0779 20.6816 -0.0161544 0.00775281 0.0153939 3.73257 4.49344 0.54344 1489 1 O 4.19804 21.5858 18.9863 -0.00411375 -0.000308947 -0.000561452 -0.224293 6.89124 -4.46595 1490 2 H 5.0595 21.4271 18.5038 -0.0108911 -0.0124883 -0.00860174 -0.314368 -0.903064 0.926663 1491 2 H 4.16507 21.0143 19.8063 0.00316709 0.013265 0.00916242 -0.764607 0.820939 -1.02331 1492 1 O 1.70101 24.6964 0.144417 0.00470649 0.00393856 0.00431844 1.34574 -2.38809 -4.6677 1493 2 H 2.37563 24.9423 0.840447 0.00980436 0.0257312 -0.00834275 -3.75957 -0.779926 1.3557 1494 2 H 0.797863 0.0999052 0.426472 -0.000468654 -0.0253821 0.0213089 2.42252 -1.46782 -1.35537 1495 1 O 12.3917 16.3594 15.7042 -0.00273433 0.00176431 0.00107141 -3.46671 3.66839 -8.17429 1496 2 H 12.0382 16.7748 14.866 0.00304612 0.00832256 0.00191935 3.4477 1.01908 -1.44094 1497 2 H 13.0647 16.9706 16.1209 -0.00293223 -0.0031578 0.00853426 -3.48688 0.498133 3.88943 1498 1 O 3.71604 17.0227 18.3518 0.00586624 -0.00588841 0.00721572 8.26709 -0.371559 2.88608 1499 2 H 3.35369 17.8028 18.8618 -0.00798799 -0.00243936 -0.00800695 -6.85542 -3.04742 -2.51499 1500 2 H 4.28866 17.3521 17.6011 -0.0266729 -0.0097204 -0.0192271 -2.96232 -3.67859 1.62043 1501 1 O 10.9132 4.41448 16.0216 -0.000869555 -0.00048425 -0.00120777 -3.20511 -4.79472 -1.3498 1502 2 H 10.1082 3.95781 16.4004 -0.00394312 0.00279227 -0.00385399 0.11809 3.19602 4.61652 1503 2 H 10.6286 5.23573 15.527 0.00649459 0.0147231 0.0198738 1.34165 -0.817561 1.73803 1504 1 O 9.63723 18.6386 19.1981 0.00127906 -0.00103662 -0.00249771 0.0610423 -1.2556 2.78596 1505 2 H 10.4262 18.1592 19.5824 -0.00546998 -0.00459374 0.0068696 0.546323 -0.750119 -2.7055 1506 2 H 9.00308 17.9738 18.8033 -0.0110724 -0.000295811 0.016182 -1.85744 2.87767 1.26593 1507 1 O 18.2367 8.64295 0.023504 0.00158064 -0.00302586 0.00279753 -9.04896 0.471291 -5.4094 1508 2 H 17.3948 8.1302 0.192023 0.019782 -0.0336988 0.000160476 3.35298 -0.118811 0.479669 1509 2 H 18.0861 9.29636 24.2018 -0.027428 0.0095166 0.0197899 -4.80542 -4.08617 1.08674 1510 1 O 19.8913 14.3981 24.2189 0.00176909 -0.00330217 -0.00231539 7.56679 -1.42356 -14.507 1511 2 H 20.2442 13.5372 24.5856 0.00705958 0.00561704 0.0134054 2.80928 3.43862 2.77089 1512 2 H 20.5556 14.7852 23.5795 -0.0085808 -0.0200731 -0.0231972 0.829749 -1.04034 1.99297 1513 1 O 23.4354 23.5324 15.4473 -0.00504645 0.00879055 -0.000119914 3.23581 -3.46499 -0.230954 1514 2 H 23.8514 24.4416 15.4309 0.020215 -0.00260202 0.0107801 1.86442 -3.45447 -6.39936 1515 2 H 23.2856 23.2514 16.3952 -0.000654352 -0.00397214 -0.00321702 -1.77782 5.46491 0.860164 1516 1 O 12.2939 21.2194 20.7181 -0.00181135 -0.00132913 0.00117252 -7.26738 -0.684847 8.35457 1517 2 H 12.8138 20.372 20.61 -0.00300766 -0.00314378 0.00986996 6.8639 4.44977 2.43972 1518 2 H 12.7108 21.9394 20.1634 0.00447514 -0.00526801 0.000809587 -8.12581 1.78186 -2.60594 1519 1 O 23.9764 0.0634301 3.76967 -0.00267287 0.00614862 -0.00231121 9.1957 20.5351 -2.26175 1520 2 H 23.3603 0.619723 3.21199 -0.00493454 -0.0141187 -0.0199517 -0.365138 -2.95708 -0.185648 1521 2 H 23.9516 24.0365 3.44989 0.0263064 0.00243397 0.00652152 -2.40942 0.78169 8.66859 1522 1 O 11.3828 16.8281 0.376536 -0.00458573 0.00431528 0.00242748 -7.92834 4.7567 1.38264 1523 2 H 10.738 17.1876 1.05105 0.00839238 0.00407069 0.0149025 2.57066 -2.71398 3.45867 1524 2 H 11.9715 17.5679 0.0508227 0.00907003 -0.00168027 0.0136163 1.79941 -1.33039 3.13229 1525 1 O 1.78349 22.632 18.129 0.00526622 0.00542096 7.91296e-05 7.02236 -0.396846 9.88724 1526 2 H 1.70906 23.4847 18.646 0.0132635 -0.0096914 0.0261317 -1.96496 -1.39551 -2.00082 1527 2 H 2.66507 22.2011 18.3218 -0.0113154 -0.0238967 0.0101006 -3.9661 -1.7512 1.4525 1528 1 O 19.4895 16.3417 1.06776 -0.00248479 -0.000773745 -0.00253387 15.9866 5.75441 0.718877 1529 2 H 19.9728 15.9798 1.86496 0.0156608 0.0202828 -0.00395703 -7.02394 -1.33652 1.78557 1530 2 H 19.7366 15.8093 0.258128 -0.0133027 -0.0159231 0.0042439 -8.58666 -12.0544 6.49412 1531 1 O 19.5665 0.974328 21.9931 0.0117457 -0.00461494 -0.00104431 -5.19215 2.66937 1.6505 1532 2 H 20.2418 0.312384 22.3184 0.0167537 -0.0083212 -0.0190203 -0.548614 2.69849 3.01164 1533 2 H 19.6794 1.10943 21.0087 0.00193225 0.0128237 0.000243135 5.15743 1.82832 1.9544 1534 1 O 17.9579 16.8033 20.9598 -0.000100224 0.000124657 -0.010166 -8.69131 6.9424 1.97811 1535 2 H 17.8455 16.0493 21.6071 0.00279704 0.0060098 -0.00284704 3.01257 -0.491735 -0.709238 1536 2 H 17.3277 16.6809 20.193 -0.00449659 -0.00609859 -0.00552932 5.64175 -5.83311 -3.69167 ITEM: TIMESTEP 50023 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0432839 24.8777 -0.0432839 24.8777 -0.0432839 24.8777 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3944 23.265 20.8433 -0.00326532 -0.00329764 0.00121908 -2.90726 -3.2355 2.74994 2 2 H 18.1796 22.96 20.3043 0.00294979 -0.0155336 0.0172365 -0.174828 2.88527 0.438976 3 2 H 17.5546 23.0629 21.8095 -0.0209105 0.00510053 0.00587553 1.26189 1.65499 -0.69065 4 1 O 2.3087 19.0528 19.5016 -0.00420505 0.00124301 -0.00050583 -1.28816 8.38999 -3.39574 5 2 H 2.33616 19.517 18.6162 -0.015513 0.00148861 -0.0007074 3.78358 -1.27293 -0.681254 6 2 H 2.16373 19.7262 20.2266 -0.0136129 -0.00113075 -0.000207524 4.07737 2.03559 -1.10647 7 1 O 4.18321 3.13188 0.868708 -0.00127518 0.000882403 0.00188333 1.03422 -9.86791 -2.30592 8 2 H 3.79392 2.21711 0.976882 0.0308432 -0.0155579 -0.0214681 -0.562991 4.86361 2.74889 9 2 H 3.75894 3.58404 0.0841087 -0.00116456 -0.00246086 -7.2459e-05 -2.64336 1.95689 2.86224 10 1 O 6.70987 23.2355 24.8798 0.00161353 -0.00404245 0.00203801 0.40858 1.6502 0.337606 11 2 H 6.71219 22.3041 0.322915 0.00808926 0.00757016 0.0316194 0.637032 2.70391 -0.310213 12 2 H 7.63049 23.4751 24.5715 -0.0017836 -0.0103394 -0.0128365 -1.6265 -3.45542 -5.5146 13 1 O 7.66916 2.55412 4.39569 0.00114732 -0.00233644 -0.00417673 -7.07676 10.8008 7.41299 14 2 H 8.6247 2.25921 4.39015 0.00129725 -0.00191333 0.00220151 -1.97016 -3.73654 -6.99194 15 2 H 7.21333 2.19219 5.20889 -0.000467038 0.00906733 -2.31801e-05 1.82673 -4.20781 -0.890144 16 1 O 17.5184 14.9536 22.9163 -0.0014143 0.00340813 0.00175764 1.99165 -6.29458 -1.90085 17 2 H 18.3976 14.7643 23.3537 0.000125388 0.00126146 -0.00232228 -0.932842 0.136899 2.09273 18 2 H 17.2887 14.2064 22.2927 0.00322277 0.0134058 -0.0118615 3.43686 1.79007 -2.76036 19 1 O 14.4221 22.7598 23.181 -0.00147282 -0.00497751 0.000448912 -16.9466 -11.58 -8.63523 20 2 H 14.7726 21.8869 23.5205 0.0076522 -0.00518985 -0.00960211 2.83299 2.39795 2.13275 21 2 H 13.7325 22.5907 22.4767 0.0167244 -0.00375652 -0.0176039 2.41246 -3.45606 -1.03301 22 1 O 16.8215 1.57519 22.2659 -0.010184 0.00619263 0.00486903 5.45494 3.6108 -8.42468 23 2 H 16.369 1.46349 21.3811 -0.0114796 0.00778809 0.00536042 1.59101 -0.00406825 -1.12024 24 2 H 17.8108 1.48972 22.1475 -0.0115375 -0.0105474 0.005985 -0.403744 -3.38922 1.66621 25 1 O 1.26426 3.55141 0.0946908 -0.00483752 0.00199359 -0.00055228 19.9037 2.72444 6.59159 26 2 H 0.853788 3.04506 24.2572 -0.00558607 -0.00366064 0.00366543 -10.2211 3.67699 4.47524 27 2 H 1.37094 4.51137 24.7565 -0.00841334 0.000754991 -0.00651218 -0.543584 0.758023 2.33691 28 1 O 6.30979 14.0531 4.00038 -0.00365845 -0.00202189 0.00129735 -3.62482 -1.51584 -19.2146 29 2 H 6.94633 13.8491 3.25656 0.0056026 -0.0166154 0.0132476 1.2339 5.21812 0.0262803 30 2 H 5.78581 14.8745 3.77485 0.0195423 0.0100585 -0.00839651 5.60047 3.50672 6.75666 31 1 O 8.66483 1.45421 21.4875 0.00217076 -0.00465043 0.00226385 4.43484 -0.263093 -1.51733 32 2 H 8.72667 1.14146 20.5397 -0.0243007 -0.0330457 0.00985739 9.82197 4.37886 3.07325 33 2 H 7.71618 1.68872 21.6999 0.00407757 -0.0213491 0.029079 0.935311 -5.11216 -2.94544 34 1 O 8.05878 8.62109 6.28482 -0.000583552 0.00515732 -0.000216844 -3.91849 0.487683 -2.18986 35 2 H 8.91192 9.12954 6.40183 -0.000324514 0.00843921 -0.0166316 -0.557024 -0.503022 -1.38141 36 2 H 7.35221 9.23292 5.92918 -0.0048709 -0.00185804 -0.00369847 -1.6976 0.517835 4.14537 37 1 O 7.27751 9.09861 23.7455 0.00399078 0.00258719 0.000244328 9.8772 -22.6275 5.1136 38 2 H 6.81094 8.60913 24.4822 -0.00493812 0.0317996 0.0138891 1.06576 6.61493 2.26721 39 2 H 8.26661 9.04134 23.8814 0.00272094 -0.00498984 0.00612251 0.162446 4.28373 4.33442 40 1 O 17.3132 0.608799 15.4442 -0.0010923 -0.00385045 -0.00278992 -4.91732 -3.09783 10.3431 41 2 H 17.7236 0.131825 14.6669 0.00500632 -0.00858117 0.00335777 -2.46517 1.99803 -1.52061 42 2 H 17.9732 0.653115 16.1943 -0.0110366 -0.00957201 0.00628197 2.66666 2.00817 -2.79618 43 1 O 19.7573 1.75358 2.92928 0.000675763 0.00120129 -0.0028722 7.15326 3.25751 2.21317 44 2 H 18.9907 1.9315 2.31217 -0.00195575 0.00572884 0.00175457 -1.38916 1.7646 3.07724 45 2 H 19.8359 0.769364 3.08802 -0.000894265 0.000347924 -0.00757175 0.574483 -0.100861 -2.2451 46 1 O 23.8424 1.40875 6.13183 0.00119742 -0.011397 -0.00541087 2.04236 -1.76663 -8.32544 47 2 H 24.1124 0.924406 5.29962 -0.0182947 -0.0223687 -0.00527321 -7.37113 -2.50949 -0.0984179 48 2 H 22.9012 1.73334 6.03811 -0.00039326 -0.0112243 0.0116939 1.18095 2.57728 5.92544 49 1 O 22.3736 8.76478 12.3991 -0.00599539 -0.00102976 0.000376212 3.77002 8.74778 9.00528 50 2 H 22.2425 7.77456 12.4473 -0.0113407 -0.000579331 -0.00559449 1.72512 0.191907 -6.16242 51 2 H 21.7213 9.2174 13.0071 0.0082289 -0.00209062 0.0164466 -7.30309 -4.85407 -5.35684 52 1 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1419 2 H 9.29954 20.3142 20.0101 -0.00990295 0.0142221 -0.0219577 0.690502 1.26248 0.147417 1420 1 O 23.5678 0.728723 21.5788 0.00292923 -0.00460335 0.00216289 4.49434 7.68173 1.86936 1421 2 H 23.1791 1.27605 20.8375 -0.00769181 -0.00837789 0.00498766 -0.38797 -5.795 -3.71206 1422 2 H 22.8306 0.379628 22.1573 0.0104956 -0.0117844 0.00742027 0.62816 -2.08303 -1.57194 1423 1 O 4.12998 19.1676 22.4591 -0.00127795 0.0060703 0.00828414 -3.92597 -1.90538 17.0042 1424 2 H 3.35233 19.796 22.4814 -0.00597131 -0.000114206 0.0186366 0.253242 0.168566 -8.41034 1425 2 H 3.8161 18.2413 22.6676 0.0103662 0.00517852 0.0217439 -1.72537 1.18989 0.966025 1426 1 O 12.7293 10.2873 24.3413 -2.51745e-05 -0.00468808 -0.00335717 14.2763 13.5081 6.43898 1427 2 H 12.3842 11.2073 24.5276 -0.000163694 -0.00480139 -0.00320269 -6.63384 -3.0558 5.65863 1428 2 H 13.1854 9.93094 0.235834 -0.0200853 -0.0138063 0.00381136 -4.09206 -3.35753 -0.240694 1429 1 O 5.31076 21.7542 14.9993 0.00306125 -0.0016259 0.00348693 -4.95335 -1.56404 -1.06369 1430 2 H 5.08839 22.7168 15.1545 -0.00142655 -0.00356799 0.00895766 0.343513 0.482895 -3.61716 1431 2 H 4.74386 21.3966 14.2572 -0.00914828 -0.00535952 0.0146399 2.61673 -2.11747 -0.388543 1432 1 O 12.5339 15.2612 11.4513 -0.00557364 0.00384209 0.00182434 -7.5404 -0.0547205 -3.24488 1433 2 H 11.6336 15.4204 11.8565 -0.000868127 0.00500729 0.0117505 -0.036353 -2.83655 1.14068 1434 2 H 13.0381 14.6013 12.0084 0.00238194 0.00851881 9.67477e-05 3.60268 3.70356 0.0985469 1435 1 O 6.09104 15.3136 24.0775 0.00326526 -0.00181073 0.00614823 1.92445 1.96118 -5.85238 1436 2 H 6.79551 16.0085 23.9326 0.00827898 -0.0113856 -0.0153393 -0.811435 0.00722459 4.21342 1437 2 H 5.20376 15.6732 23.7886 0.0036667 0.000653377 0.00808291 0.0631534 1.92471 2.1588 1438 1 O 3.46405 12.3425 18.1493 0.000586377 -0.00512738 -0.00136963 -6.92831 -3.25284 -4.86613 1439 2 H 2.88086 12.4007 17.339 0.0148135 -0.0106399 -0.0119755 1.27189 6.40006 -0.0217802 1440 2 H 3.28372 13.124 18.7466 -0.0116684 -0.00239751 -0.00865732 5.98601 -0.0874149 0.611202 1441 1 O 24.5667 21.6178 23.4274 -0.000449132 0.00703529 -0.00408281 4.31849 -8.76374 -0.0785841 1442 2 H 0.573862 21.9143 23.6526 0.000354027 0.0011882 0.000199858 -0.625647 2.09881 -0.39147 1443 2 H 23.9308 21.9578 24.1202 -0.00300515 0.0203739 -0.0130705 -1.5681 8.41932 -7.04493 1444 1 O 2.85446 15.6307 1.54419 0.000616336 0.00647839 -0.00959733 3.9077 -24.845 6.41037 1445 2 H 2.81617 16.6157 1.71248 0.0220119 0.0104211 -0.0283273 2.22932 -1.26583 -12.8418 1446 2 H 3.59671 15.2294 2.08096 0.00160231 0.00287785 -0.0137003 5.18898 4.48084 -2.0736 1447 1 O 6.03707 19.0485 24.2916 -0.00574388 -0.00263053 -0.00212737 -5.65324 5.43872 -1.81044 1448 2 H 5.27562 19.1765 23.6561 0.00297275 0.0108827 -0.0098126 3.60988 -5.91648 -4.89945 1449 2 H 6.88439 18.9228 23.7756 0.00171174 0.011183 0.00683639 3.18671 -0.0433681 7.34842 1450 1 O 9.63412 17.6927 11.6358 -0.000106093 -0.00654612 0.00260063 4.60277 -5.81245 10.1082 1451 2 H 8.85832 17.8443 12.2484 0.000302082 0.0131903 -0.00180977 0.787392 -1.14308 -0.16015 1452 2 H 9.60612 18.3594 10.8911 0.0110663 -0.0172761 -0.00738908 -0.988361 -1.75356 0.550455 1453 1 O 6.55792 8.44247 1.62406 0.0047181 0.00481996 0.00477925 -2.64055 -4.12193 -3.58226 1454 2 H 6.53317 7.70707 2.30128 0.00501856 -0.00382702 -0.00463187 2.2542 1.38608 1.05806 1455 2 H 7.35108 9.0269 1.79548 0.0150239 -0.00800815 0.000748406 -3.04009 3.07102 -2.36797 1456 1 O 16.6385 13.9696 20.3667 0.00175797 -0.000700726 0.00044151 -8.28425 -2.63902 3.46732 1457 2 H 17.0654 13.0662 20.4061 -0.000178351 -0.000959757 0.0151703 0.437507 0.669319 -4.73135 1458 2 H 15.693 13.9058 20.6861 0.0115852 0.0125165 0.0321226 1.86072 0.406542 -2.25352 1459 1 O 20.7728 14.2079 16.8618 0.00200586 -0.00248135 -0.00440926 -3.87306 9.46343 -4.4538 1460 2 H 20.2185 14.0464 17.6784 0.00384477 0.00980964 -0.000745559 4.05221 -5.86289 0.847063 1461 2 H 21.501 14.8588 17.0766 -0.0176358 0.0261607 -0.0243471 4.09887 -10.3459 0.0719628 1462 1 O 13.9846 8.59192 1.53911 -0.00178836 -0.00391682 0.00684412 6.58398 21.5334 -3.78793 1463 2 H 14.0998 9.28981 2.24603 -0.0240434 0.0216999 -0.0148417 0.588077 -2.18836 -2.30519 1464 2 H 14.8744 8.37264 1.13903 0.00739464 4.94833e-05 0.0251793 -0.0994287 0.247873 1.86884 1465 1 O 23.3638 8.84309 20.122 0.00361118 0.00424884 0.00152168 3.48584 3.61677 -8.58662 1466 2 H 22.4109 8.64954 20.3552 0.0022976 -0.00551719 -0.0120046 1.19938 2.79617 2.66699 1467 2 H 23.859 7.98259 20.002 0.00950941 0.00928032 -0.0101908 1.00835 -0.122842 9.32761 1468 1 O 3.41285 0.402402 2.10995 0.00434317 0.000236401 0.00738658 -0.944537 3.0966 -0.175524 1469 2 H 2.82517 0.423381 2.91881 0.00629603 0.00961186 0.00851906 4.59737 2.84954 3.01427 1470 2 H 4.35074 0.190516 2.38477 0.00169427 -0.0135388 0.00567067 0.130422 -2.7408 -4.70713 1471 1 O 21.5957 23.1836 12.8497 -0.00586949 0.00134544 0.00355707 7.26732 0.915354 6.08457 1472 2 H 22.2231 23.3312 12.0852 -0.00417126 -0.0081279 0.00314877 -0.284846 2.98568 0.64088 1473 2 H 22.1045 23.2176 13.7099 -0.00639592 0.00345113 0.00375222 0.17507 2.58205 0.429607 1474 1 O 11.0578 17.2837 4.59311 -0.00209098 0.000155674 0.00131343 2.16893 -4.14244 10.4401 1475 2 H 11.2172 16.4064 5.04577 -0.0241997 -0.000690808 0.00739225 -0.805448 0.778577 0.188637 1476 2 H 10.1314 17.3012 4.21689 -9.53576e-05 0.019187 -0.00263115 0.665329 1.21857 1.8862 1477 1 O 9.42908 16.1743 21.5419 -0.00295157 0.00529127 0.00505954 -8.3601 -1.21921 3.65639 1478 2 H 10.3427 16.2801 21.1494 -0.00201942 0.00458613 0.00710705 -1.05651 -2.15208 -1.51121 1479 2 H 8.74505 16.2334 20.8149 -0.00123645 0.00528305 0.00348167 -1.66662 -0.361722 1.30626 1480 1 O 11.7058 9.43388 22.13 -0.00162577 0.000188684 -0.000843427 10.3452 -16.5442 5.13274 1481 2 H 10.9833 10.0616 21.8401 0.0154223 0.0156892 -0.00972157 -0.458846 -7.22918 -5.19375 1482 2 H 12.1047 9.75808 22.9878 0.0141251 0.00699109 -0.0107962 1.53548 5.95207 -3.85124 1483 1 O 10.0195 8.92551 24.4746 0.0073535 -0.00637549 -0.00192045 -8.50581 -3.76824 -4.26138 1484 2 H 10.5521 8.63277 0.347824 0.00469979 -0.00568635 7.83461e-05 0.0263514 2.84043 0.445148 1485 2 H 10.6284 9.04371 23.6901 0.00875161 -0.0149952 -0.00209973 -0.770969 -0.143836 -0.194858 1486 1 O 20.7693 21.9605 21.536 0.00148277 -0.00184498 0.00368494 6.06533 0.260382 6.19236 1487 2 H 20.2737 21.3508 22.1547 0.000911796 0.0110684 0.0159173 -1.45843 0.338317 -2.01184 1488 2 H 20.2395 22.0869 20.6973 -0.0144886 0.0094673 0.0155062 4.29537 3.76681 -0.00398909 1489 1 O 4.19369 21.5858 18.9859 -0.00411754 -0.000132614 -0.000670318 -0.0598877 6.59486 -3.85911 1490 2 H 5.04834 21.4147 18.4956 -0.0110428 -0.0128934 -0.00822702 -0.415479 -1.04805 0.879649 1491 2 H 4.16785 21.028 19.8155 0.0028123 0.0135279 0.0087018 -0.945172 0.444452 -1.19695 1492 1 O 1.70543 24.7006 0.148326 0.0047412 0.00388103 0.00419516 1.30166 -2.0176 -4.76728 1493 2 H 2.38436 24.9683 0.832056 0.0082521 0.0251667 -0.00763805 -3.72061 -1.9426 2.04055 1494 2 H 0.797567 0.0738675 0.44716 0.000555979 -0.025818 0.0206397 2.51453 -0.629686 -1.87094 1495 1 O 12.3889 16.3613 15.7053 -0.0028182 0.00186141 0.000855067 -2.94297 3.75515 -8.37309 1496 2 H 12.042 16.7834 14.8677 0.00446222 0.00873735 0.00134422 3.37521 0.978757 -1.33043 1497 2 H 13.061 16.9677 16.1304 -0.00443587 -0.00292318 0.0101509 -3.75785 0.63263 3.89917 1498 1 O 3.72176 17.0169 18.3593 0.00605231 -0.00587792 0.00727114 5.95468 1.18242 1.34185 1499 2 H 3.34402 17.7999 18.8535 -0.0106616 -0.00385343 -0.00881793 -6.02631 -3.76578 -1.39184 1500 2 H 4.26114 17.3418 17.5823 -0.0275171 -0.0112875 -0.0182629 -1.10283 -3.87108 3.02693 1501 1 O 10.9122 4.41371 16.0205 -0.000957453 -0.000603023 -0.00124793 -3.51595 -4.2881 -1.72024 1502 2 H 10.1042 3.96102 16.3977 -0.00382453 0.00408805 -0.00183783 0.453665 3.04721 5.09829 1503 2 H 10.6353 5.25008 15.5474 0.00704803 0.0143371 0.0205494 1.32442 -1.04384 1.51537 1504 1 O 9.63843 18.6378 19.1958 0.00127409 -0.00106681 -0.00242389 -0.442778 -1.05163 2.8632 1505 2 H 10.4208 18.1547 19.5889 -0.00522953 -0.00492461 0.00572197 0.612743 -0.843698 -2.8248 1506 2 H 8.99152 17.9742 18.8199 -0.0118007 0.000912684 0.0166811 -1.65109 2.94526 1.13757 1507 1 O 18.2383 8.63982 0.0258784 0.00132497 -0.00302464 0.00265554 -10.5064 -0.373601 -5.45351 1508 2 H 17.4154 8.09636 0.191936 0.0210589 -0.0335399 0.000363849 2.79741 0.887608 0.500231 1509 2 H 18.0579 9.30494 24.2222 -0.0292314 0.00771825 0.0201815 -3.88167 -4.57973 0.798194 1510 1 O 19.8934 14.3948 24.2167 0.00195543 -0.00334599 -0.00269013 6.68143 -1.92278 -14.1488 1511 2 H 20.252 13.5436 24.6 0.00824347 0.00707077 0.0144341 2.8944 3.56537 2.18441 1512 2 H 20.5474 14.7649 23.557 -0.00810762 -0.020305 -0.0221671 1.45099 -0.0752212 2.97248 1513 1 O 23.4307 23.5415 15.4472 -0.00494537 0.00869367 -0.000131954 4.5017 -3.95674 -0.689672 1514 2 H 23.8723 24.4386 15.4404 0.0208084 -0.0039525 0.00812561 0.992783 -3.05233 -6.39194 1515 2 H 23.2849 23.2489 16.3923 -0.00148909 -0.00162543 -0.00280587 -2.24415 5.84266 1.12119 1516 1 O 12.292 21.2183 20.7197 -0.00200557 -0.00135154 0.00139228 -7.58327 -1.027 8.45009 1517 2 H 12.8123 20.37 20.6206 -0.000129232 -0.00126358 0.0108351 7.00555 4.60992 2.20992 1518 2 H 12.7136 21.9348 20.1639 0.00106709 -0.0044831 -0.000274194 -8.29567 2.00058 -2.61613 1519 1 O 23.9741 0.069496 3.76708 -0.0024252 0.00667411 -0.00237167 9.74957 19.6449 -2.35879 1520 2 H 23.3556 0.604654 3.19173 -0.00501663 -0.0152275 -0.0198849 -0.0299519 -2.38379 0.5095 1521 2 H 23.9777 24.0394 3.45796 0.0250254 0.00277789 0.0100124 -3.76561 0.875222 8.15081 1522 1 O 11.3781 16.8326 0.378639 -0.00478207 0.0044376 0.00247605 -7.08104 4.59213 2.32827 1523 2 H 10.7468 17.1912 1.06635 0.00932754 0.00289337 0.0161708 1.93448 -2.95911 2.65108 1524 2 H 11.9809 17.5661 0.0647377 0.00973522 -0.00227245 0.0148107 1.40484 -1.52279 2.62137 1525 1 O 1.78855 22.6377 18.1293 0.00545236 0.00538302 0.000355111 7.20516 -2.51241 11.2192 1526 2 H 1.72161 23.475 18.6719 0.0123986 -0.0101215 0.0251269 -2.20343 -0.676167 -2.84294 1527 2 H 2.65265 22.1771 18.3324 -0.012847 -0.0243629 0.0105398 -3.41257 -0.492711 0.663048 1528 1 O 19.4875 16.3412 1.06492 -0.00206571 -0.000630776 -0.00253991 16.0673 5.18072 -1.17712 1529 2 H 19.9872 15.9999 1.86108 0.0127431 0.0195427 -0.00317823 -7.03558 -2.2316 1.9673 1530 2 H 19.7218 15.791 0.263374 -0.016768 -0.0207113 0.00709166 -8.10884 -11.0151 7.22691 1531 1 O 19.5783 0.969422 21.9924 0.0115971 -0.00454331 -0.00100687 -6.19339 2.81546 1.21451 1532 2 H 20.2587 0.304278 22.3003 0.0165505 -0.0071676 -0.0176645 -0.432278 2.86068 3.52288 1533 2 H 19.6827 1.12231 21.0096 0.00409199 0.0134962 0.00102709 5.24873 1.41066 1.82291 1534 1 O 17.9578 16.8036 20.9499 -0.000321535 0.00031007 -0.0101051 -8.234 7.23751 2.69057 1535 2 H 17.8491 16.0554 21.6044 0.00401568 0.00576804 -0.00318676 2.85896 -0.673718 -0.927373 1536 2 H 17.3246 16.6737 20.1869 -0.00213985 -0.00846645 -0.00705804 5.71417 -5.57543 -3.67367 ITEM: TIMESTEP 50024 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0436743 24.8781 -0.0436743 24.8781 -0.0436743 24.8781 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3913 23.262 20.8448 -0.00334952 -0.00337819 0.00129607 -3.52853 -2.92157 3.13683 2 2 H 18.1827 22.9454 20.3219 0.00285125 -0.0142726 0.0173192 -0.300122 3.19159 -0.0416733 3 2 H 17.5341 23.0686 21.8155 -0.0202861 0.00573418 0.00557689 1.74806 1.39781 -0.748651 4 1 O 2.30416 19.0544 19.5013 -0.004249 0.00144605 -0.00059863 -2.06928 7.13719 -3.70095 5 2 H 2.32112 19.5184 18.6156 -0.0138163 0.00103345 -0.000974142 4.39253 -0.920263 -0.603955 6 2 H 2.15064 19.7257 20.2264 -0.0118225 -0.000269054 -0.000644474 4.55028 2.11643 -0.998885 7 1 O 4.18169 3.13234 0.8702 -0.00122613 0.000631337 0.00181802 2.71818 -9.33411 -2.69072 8 2 H 3.82438 2.20224 0.955625 0.0303811 -0.0135526 -0.0202587 -1.66531 4.7994 3.07968 9 2 H 3.75695 3.58171 0.0842439 -0.00235844 -0.0016977 0.00113534 -3.10905 1.72043 2.95733 10 1 O 6.71131 23.2318 24.8823 0.00163031 -0.0039994 0.00205407 0.872965 1.6466 0.88869 11 2 H 6.72024 22.3125 0.354091 0.00836042 0.00860241 0.0312664 0.668999 2.26935 -1.39226 12 2 H 7.62822 23.4644 24.5579 -0.00250127 -0.0118508 -0.0150796 -1.83135 -3.82632 -5.29296 13 1 O 7.67006 2.55161 4.39136 0.000949212 -0.00205218 -0.00397687 -8.07554 10.9414 7.87671 14 2 H 8.62547 2.2562 4.39065 0.000492365 -0.00344911 -0.000743599 -1.90814 -3.66324 -7.19868 15 2 H 7.21308 2.20007 5.20846 0.000359918 0.00723229 -0.000334596 2.15785 -4.63455 -0.610356 16 1 O 17.5172 14.957 22.9184 -0.00135783 0.00324418 0.00169122 2.32795 -6.24769 -3.18091 17 2 H 18.3977 14.7657 23.3522 -0.000287066 0.00131672 -0.00139608 -1.0545 0.129265 2.37019 18 2 H 17.2928 14.2202 22.2806 0.00465631 0.0141195 -0.012917 3.47021 1.64788 -2.32452 19 1 O 14.4204 22.755 23.1816 -0.00191558 -0.00526877 0.000218016 -16.9136 -10.6898 -9.02382 20 2 H 14.781 21.8825 23.5117 0.00881077 -0.00414852 -0.00863728 2.74888 2.61986 2.51667 21 2 H 13.7498 22.5866 22.4592 0.0177259 -0.00517597 -0.0179768 2.41205 -3.38306 -0.762537 22 1 O 16.8115 1.58109 22.271 -0.0100266 0.00627937 0.00464067 6.59445 3.01707 -9.04475 23 2 H 16.3579 1.47094 21.3865 -0.010811 0.00783932 0.0048822 1.63133 0.250449 -1.1843 24 2 H 17.7993 1.47813 22.1541 -0.0117129 -0.0117688 0.00663937 -0.44063 -2.49534 1.4864 25 1 O 1.25933 3.55317 0.0938386 -0.00432555 0.00205937 -0.00039035 19.2553 2.30407 5.79312 26 2 H 0.845718 3.04187 24.2622 -0.00978657 -0.00209925 0.00548894 -10.0179 3.84654 4.31078 27 2 H 1.36207 4.51204 24.7509 -0.00863693 0.00108594 -0.00548041 -0.533221 0.836569 2.63492 28 1 O 6.3059 14.0511 4.00116 -0.00374928 -0.00205014 0.00078987 -3.31792 -0.642799 -19.5981 29 2 H 6.95202 13.8337 3.26952 0.00611363 -0.0144672 0.0132215 1.22806 5.13349 -0.152908 30 2 H 5.80631 14.8854 3.76759 0.0217078 0.0113585 -0.0055416 4.83239 2.75673 6.99977 31 1 O 8.66694 1.44921 21.4901 0.00227452 -0.00468091 0.00225849 3.49875 -2.06323 1.10508 32 2 H 8.7043 1.10897 20.5504 -0.0200276 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-1.86274 0.578414 0.528548 1389 2 H 11.6847 0.470826 15.0237 0.00113312 0.019446 -0.0276988 -4.40129 -1.16168 -0.0979352 1390 1 O 19.0432 12.575 21.6618 0.00214692 -0.00342222 -0.00288969 -1.57439 0.597826 4.39384 1391 2 H 18.6998 11.7575 22.1243 0.00872199 0.00526069 0.0173006 -0.871656 0.380449 -2.44912 1392 2 H 19.943 12.8121 22.0282 0.0073122 0.00346007 -0.0200944 -0.29114 -3.26761 0.431966 1393 1 O 6.06636 1.45881 21.8467 0.000428316 0.00382019 -0.00563356 5.72043 3.07158 25.9728 1394 2 H 6.21622 2.05247 22.6374 -0.00742787 0.0148153 -0.0124585 -6.37267 2.05329 0.802468 1395 2 H 5.62474 0.612378 22.1443 -0.00514557 0.00921362 0.00131937 -4.40506 2.16531 -0.739841 1396 1 O 3.70697 14.4999 19.7602 -0.0041293 -0.00114103 0.0037263 6.00629 4.84681 2.82878 1397 2 H 3.90333 15.3712 19.3105 -0.0244162 -0.00235016 -0.00734629 -4.58238 -1.28396 -2.1704 1398 2 H 4.5602 14.0943 20.0883 0.00816908 0.0102378 -0.0143779 1.7997 2.50825 -5.30187 1399 1 O 15.2691 2.23707 14.2443 -0.00250633 -0.000565145 0.00237914 -8.0603 -10.5551 10.6449 1400 2 H 14.8091 2.54109 15.0786 0.00930897 -0.0340724 0.021098 4.55106 2.93509 -2.52344 1401 2 H 15.8629 1.46051 14.4551 -0.00550257 -0.0139918 -0.0386494 0.957449 6.49693 1.46599 1402 1 O 15.0171 3.98323 1.46076 -0.00145179 -0.000112505 -0.00207085 9.91531 -1.99797 -0.78073 1403 2 H 14.7832 3.43382 0.658571 -0.0162484 -0.00544197 0.00594452 -3.40003 1.90473 0.680603 1404 2 H 14.2577 4.59676 1.67749 0.0150449 0.0233578 -0.0109009 4.27781 0.294294 1.50654 1405 1 O 11.5085 12.6463 0.251298 -0.00539357 -0.0013248 -0.00312851 4.66941 -5.68871 -1.66253 1406 2 H 10.7973 12.971 24.5495 -0.00816558 0.00294773 0.00230418 2.49452 1.7062 -1.3124 1407 2 H 11.3992 13.0893 1.1412 -0.00911111 -0.0170139 0.00416815 -3.3161 -4.90788 0.856023 1408 1 O 1.96163 13.1684 15.8187 0.0050268 0.00240953 -0.005969 -0.167772 -3.79431 -0.184967 1409 2 H 1.07714 13.1339 15.3534 0.00533462 0.014458 -0.00743614 1.14348 -9.82004 -0.694102 1410 2 H 2.67692 12.8443 15.1996 0.0015112 -0.00826974 -0.00442103 3.48698 7.02395 0.750027 1411 1 O 15.7001 7.05753 3.5604 -0.00543739 -0.00120825 0.0051317 1.58793 0.99626 2.19419 1412 2 H 16.4361 6.42905 3.30859 -0.00702466 -0.000343423 -0.00155575 -0.531882 -1.09577 1.6713 1413 2 H 16.0693 7.982 3.65585 -0.00818063 0.00158882 -0.0116565 0.191402 -0.751837 0.0998133 1414 1 O 21.7185 24.3431 23.0336 0.00874953 -0.00114008 0.000374335 -8.70905 -2.25418 -14.0154 1415 2 H 22.0956 24.0548 23.9138 -0.0120537 -0.00818052 0.0069576 0.554793 0.497765 -2.5936 1416 2 H 21.5618 23.5398 22.459 0.000998742 0.00157557 -0.00124444 -4.8639 0.255867 0.0468817 1417 1 O 9.38084 21.24 20.3904 -0.00882552 0.00482336 0.000333555 2.56376 -2.77463 -0.957772 1418 2 H 10.3326 21.3932 20.6565 -0.00810664 -0.00121428 0.00113629 0.468685 1.52979 -2.51094 1419 2 H 9.28968 20.3289 19.9884 -0.00960977 0.0146607 -0.0217185 0.722783 0.849664 1.00641 1420 1 O 23.5711 0.723854 21.5812 0.00304429 -0.00439893 0.00221433 4.30219 7.95583 2.06216 1421 2 H 23.1716 1.26612 20.842 -0.00777075 -0.0107438 0.00345511 0.00806281 -5.60421 -3.6726 1422 2 H 22.8415 0.367034 22.1647 0.0107251 -0.0126077 0.00674321 0.47706 -1.8833 -1.69082 1423 1 O 4.12839 19.1739 22.468 -0.00137567 0.00601698 0.00872264 -3.54612 -2.17795 16.5238 1424 2 H 3.34612 19.7961 22.4986 -0.0059318 -5.34788e-05 0.0151361 -0.0624959 0.124047 -8.45759 1425 2 H 3.82584 18.2469 22.6899 0.00955467 0.00563711 0.0219381 -2.18525 1.01941 -0.0313023 1426 1 O 12.7294 10.2827 24.3384 0.000349139 -0.00432569 -0.00317838 14.3507 14.2117 7.23788 1427 2 H 12.3827 11.2018 24.5259 -0.00296069 -0.00607756 -0.000920048 -6.84302 -3.0929 5.34009 1428 2 H 13.1645 9.91635 0.239214 -0.021669 -0.0151974 0.00355479 -3.5372 -3.34432 -0.995765 1429 1 O 5.31354 21.7529 15.0029 0.00292583 -0.00165937 0.0034639 -5.40619 -0.99383 -0.701557 1430 2 H 5.08681 22.7136 15.1628 -0.00129378 -0.00333217 0.00736901 0.296315 0.653612 -4.03804 1431 2 H 4.73501 21.3911 14.2718 -0.00803983 -0.00623846 0.0144392 2.72472 -2.11721 -0.579384 1432 1 O 12.5282 15.2652 11.4531 -0.00577204 0.00383254 0.00174539 -7.62775 -0.678906 -2.79442 1433 2 H 11.6327 15.425 11.8684 -0.000868083 0.00382927 0.0122401 0.0366177 -2.83988 1.21751 1434 2 H 13.0413 14.6107 12.0085 0.00388692 0.0100855 0.000114414 3.64868 3.84476 -0.0134299 1435 1 O 6.09414 15.3119 24.084 0.00331151 -0.00176121 0.00600117 1.60939 1.8272 -5.40074 1436 2 H 6.80345 15.9972 23.9185 0.00795245 -0.0112976 -0.0135391 -0.762423 0.417311 4.46138 1437 2 H 5.20722 15.6744 23.7975 0.00371981 0.00143983 0.00889969 0.192544 1.86465 1.77618 1438 1 O 3.46426 12.3373 18.1481 0.000417761 -0.00520593 -0.00149702 -5.96778 -2.7492 -4.87523 1439 2 H 2.89564 12.3914 17.3272 0.0152139 -0.0080745 -0.0119017 0.656471 5.96135 0.378022 1440 2 H 3.27301 13.1216 18.7383 -0.0091996 -0.00243183 -0.00832565 5.90998 -0.0777902 0.987397 1441 1 O 24.5667 21.625 23.4236 -0.000342642 0.00680933 -0.00407986 3.82612 -8.52426 0.308285 1442 2 H 0.573715 21.9162 23.6531 9.5759e-05 0.0020496 6.88459e-05 -0.618795 2.05161 -0.239801 1443 2 H 23.9278 21.9803 24.1061 -0.00358624 0.0236835 -0.0160124 -1.2316 7.52589 -7.12938 1444 1 O 2.85483 15.6369 1.53433 0.000736113 0.0058341 -0.00942948 5.25204 -24.4358 6.43634 1445 2 H 2.83835 16.626 1.68115 0.0226486 0.0096815 -0.0335339 0.837356 -2.29827 -12.2432 1446 2 H 3.59911 15.2333 2.0665 0.00369145 0.00465802 -0.014518 4.87703 4.09644 -1.86546 1447 1 O 6.03105 19.0462 24.2898 -0.0058785 -0.00248208 -0.00216062 -4.63663 5.91757 -0.730088 1448 2 H 5.27912 19.1863 23.6456 0.00445197 0.00845116 -0.0117883 3.5173 -5.79994 -4.6197 1449 2 H 6.88659 18.9341 23.7843 0.00292241 0.011122 0.0098199 2.64659 -0.251202 7.0267 1450 1 O 9.63399 17.6862 11.6385 1.6821e-05 -0.00669429 0.00285769 4.7976 -5.5126 9.54906 1451 2 H 8.85868 17.8575 12.2465 0.000639796 0.0126897 -0.00185197 0.839804 -1.27002 -0.0430534 1452 2 H 9.61689 18.342 10.8837 0.0106281 -0.0179686 -0.00713903 -1.12386 -1.58219 0.654828 1453 1 O 6.56242 8.44711 1.62845 0.00464926 0.00470605 0.00466805 -2.62906 -4.59428 -4.92727 1454 2 H 6.53847 7.70338 2.29655 0.00592575 -0.00318879 -0.00411071 2.11664 1.68935 1.45332 1455 2 H 7.36532 9.01942 1.7954 0.0136965 -0.00661099 -0.000143569 -3.35686 3.66145 -1.9299 1456 1 O 16.6403 13.9689 20.3674 0.00155095 -0.000755079 0.000544978 -7.54962 -1.51713 4.44532 1457 2 H 17.0655 13.0654 20.4206 -4.8472e-05 -0.000749224 0.0131433 0.188305 0.345154 -5.03642 1458 2 H 15.7051 13.9184 20.718 0.0122983 0.0125759 0.0310936 1.57462 -0.12112 -2.70625 1459 1 O 20.775 14.2056 16.8575 0.00187132 -0.00224083 -0.00454879 -6.41823 8.93317 -6.21295 1460 2 H 20.2235 14.055 17.678 0.00569969 0.00726407 -0.000257515 4.88519 -6.40311 1.50454 1461 2 H 21.4845 14.8829 17.0525 -0.0157534 0.0219025 -0.024022 4.97244 -10.173 1.49595 1462 1 O 13.9829 8.58817 1.54556 -0.00161666 -0.00333328 0.00674141 6.54935 23.0992 -4.07366 1463 2 H 14.0759 9.31095 2.23039 -0.0235914 0.0206192 -0.015564 1.59099 -3.02023 -1.17395 1464 2 H 14.8819 8.37261 1.16425 0.00729276 0.000160364 0.0258612 -0.391909 0.286383 1.41522 1465 1 O 23.3678 8.84727 20.1236 0.0037117 0.0043409 0.00129692 4.19853 3.41997 -8.60396 1466 2 H 22.4137 8.64448 20.344 0.0027761 -0.00434997 -0.0108238 1.10607 2.82825 3.02329 1467 2 H 23.8691 7.99171 19.994 0.00983288 0.00910333 -0.00635803 0.549648 -0.730539 9.14055 1468 1 O 3.4169 0.402303 2.11701 0.00431914 0.000320945 0.00737695 -0.897344 3.36892 -0.568239 1469 2 H 2.83212 0.433209 2.92765 0.00821476 0.0107104 0.0097418 4.64731 2.44307 2.87674 1470 2 H 4.35221 0.176025 2.38915 0.00171503 -0.0146439 0.00372951 -0.0305369 -2.58305 -4.64636 1471 1 O 21.5902 23.1853 12.8534 -0.00566672 0.00136273 0.00372836 8.24548 0.404999 7.01201 1472 2 H 22.2192 23.3241 12.0885 -0.00430236 -0.00684164 0.0033932 -0.346589 3.21243 0.536675 1473 2 H 22.0985 23.222 13.7138 -0.00628083 0.00459427 0.00391637 0.379871 2.92578 0.361101 1474 1 O 11.0557 17.284 4.59432 -0.00204571 5.41387e-05 0.00158412 1.29518 -3.62296 10.2608 1475 2 H 11.1928 16.406 5.05297 -0.0243956 -0.00033835 0.00744984 -0.136777 0.919724 0.0884232 1476 2 H 10.1314 17.3208 4.21439 0.000185045 0.0195545 -0.00186833 0.685748 0.550662 1.78944 1477 1 O 9.42593 16.1796 21.5473 -0.00316221 0.00526439 0.00515338 -7.74675 -0.840989 3.51572 1478 2 H 10.3404 16.2844 21.1565 -0.00244117 0.00368132 0.00649237 -0.97547 -2.20786 -1.45095 1479 2 H 8.74335 16.2387 20.8189 -0.00190519 0.00508038 0.00400069 -1.55551 -0.615143 1.19436 1480 1 O 11.7043 9.43376 22.1295 -0.00134345 -0.000227089 -0.00072434 11.2479 -15.2537 3.97571 1481 2 H 10.9986 10.0757 21.8296 0.0149166 0.0125087 -0.0116834 -1.97906 -8.09666 -4.25821 1482 2 H 12.1191 9.76622 22.9765 0.0145802 0.00923898 -0.0122987 0.656632 4.8786 -3.38739 1483 1 O 10.0267 8.91898 24.473 0.00712734 -0.00647417 -0.00203383 -8.79782 -3.7722 -4.40832 1484 2 H 10.5567 8.62755 0.347617 0.00474681 -0.00449608 0.000235483 0.199911 2.89504 0.311983 1485 2 H 10.6369 9.02858 23.6884 0.00841216 -0.0149937 -0.00218756 -0.865145 0.151848 -0.228191 1486 1 O 20.7711 21.9589 21.5401 0.00163661 -0.00181908 0.00384683 5.69862 1.72222 6.1849 1487 2 H 20.2745 21.3622 22.1705 0.000385154 0.0110647 0.0150202 -1.07916 -0.356686 -2.31163 1488 2 H 20.2261 22.0975 20.7131 -0.0126209 0.010862 0.0153937 4.70472 2.95284 -0.538861 1489 1 O 4.18932 21.5861 18.9854 -0.00411667 3.517e-05 -0.000763576 0.130128 6.23711 -3.27246 1490 2 H 5.03698 21.4018 18.4878 -0.0112356 -0.0133479 -0.00786902 -0.512818 -1.14081 0.845847 1491 2 H 4.17021 21.0419 19.8242 0.00239078 0.0136381 0.00817917 -1.08599 0.0857999 -1.32178 1492 1 O 1.70985 24.7049 0.152074 0.00477374 0.00383206 0.00406946 1.18193 -1.73125 -4.8501 1493 2 H 2.39153 24.9934 0.824478 0.00675318 0.0241404 -0.00666611 -3.50221 -3.00401 2.64304 1494 2 H 0.798281 0.0475315 0.467036 0.0015909 -0.0259142 0.0197631 2.47202 0.167689 -2.35379 1495 1 O 12.3861 16.3634 15.7061 -0.00288747 0.00196146 0.000634528 -2.35191 3.89451 -8.4942 1496 2 H 12.0471 16.7925 14.8689 0.00584016 0.00913075 0.000819981 3.2639 0.916219 -1.19559 1497 2 H 13.0558 16.965 16.1415 -0.00605568 -0.00262964 0.0117572 -4.04662 0.781907 3.83991 1498 1 O 3.72762 17.0112 18.3667 0.00617159 -0.00583528 0.00728976 3.16231 2.08404 0.0751854 1499 2 H 3.33183 17.7955 18.8446 -0.0129372 -0.00551551 -0.00916987 -4.9375 -4.24244 -0.303379 1500 2 H 4.23314 17.3298 17.5649 -0.0275655 -0.0128595 -0.0167584 0.871338 -3.70277 4.22327 1501 1 O 10.9112 4.4128 16.0194 -0.00105407 -0.000707477 -0.0012961 -3.87185 -3.69983 -1.96198 1502 2 H 10.1004 3.96548 16.397 -0.00355705 0.00530516 0.000359351 0.83538 2.81697 5.48857 1503 2 H 10.6426 5.26397 15.5683 0.00759069 0.0138551 0.0211174 1.28982 -1.27954 1.22023 1504 1 O 9.63961 18.6369 19.1936 0.00125624 -0.00109179 -0.00234898 -0.923744 -0.85763 2.86816 1505 2 H 10.4156 18.1497 19.5943 -0.00496891 -0.0052922 0.00453727 0.643314 -0.927167 -2.8838 1506 2 H 8.97927 17.9759 18.837 -0.0124387 0.00214024 0.0171303 -1.42183 2.96946 1.02592 1507 1 O 18.2397 8.63667 0.0280744 0.00103371 -0.00304509 0.00251338 -11.7699 -1.18717 -5.42103 1508 2 H 17.4372 8.06287 0.19202 0.0220815 -0.0329785 0.000582711 2.12862 1.81939 0.554295 1509 2 H 18.028 9.31161 24.2429 -0.0306312 0.00574488 0.0204405 -2.86127 -4.92906 0.448195 1510 1 O 19.8957 14.3915 24.2142 0.00211766 -0.00340396 -0.00305081 5.72407 -2.50759 -13.4331 1511 2 H 20.2611 13.5514 24.6152 0.00944764 0.00856513 0.0152126 2.90717 3.63455 1.56617 1512 2 H 20.5399 14.7447 23.5358 -0.00738263 -0.0201175 -0.020765 2.04275 0.98033 3.7845 1513 1 O 23.4261 23.5504 15.4472 -0.00481222 0.00858311 -0.000156998 5.68653 -4.50774 -1.22556 1514 2 H 23.8937 24.4344 15.4473 0.0210326 -0.00511971 0.00550191 0.0861896 -2.57141 -6.25041 1515 2 H 23.2832 23.2488 16.3899 -0.00250735 0.000883977 -0.00228983 -2.66207 6.24857 1.36543 1516 1 O 12.2899 21.2172 20.7214 -0.00220701 -0.0013821 0.00161371 -7.82043 -1.309 8.48368 1517 2 H 12.8136 20.37 20.6322 0.00279289 0.000697199 0.0117023 7.07418 4.83784 1.96776 1518 2 H 12.713 21.931 20.1633 -0.00240424 -0.00363168 -0.00135701 -8.43042 2.10211 -2.60124 1519 1 O 23.9722 0.0760403 3.76441 -0.00216408 0.00717243 -0.00243302 10.223 18.4592 -2.33086 1520 2 H 23.3509 0.588562 3.17167 -0.00495759 -0.0160643 -0.0195311 0.314745 -1.64717 1.1965 1521 2 H 24.0024 24.0427 3.46938 0.023203 0.00315515 0.0132479 -5.01669 0.942355 7.4384 1522 1 O 11.3732 16.8372 0.380768 -0.00495426 0.00455311 0.00254923 -6.08269 4.2375 3.26562 1523 2 H 10.7565 17.1937 1.08272 0.00998229 0.0016341 0.0170937 1.21974 -3.10861 1.79482 1524 2 H 11.991 17.5637 0.0797057 0.0102261 -0.00292801 0.0157889 0.959673 -1.63577 2.09101 1525 1 O 1.79376 22.6434 18.13 0.00563716 0.00528965 0.000662171 6.92284 -4.63348 12.2639 1526 2 H 1.73322 23.4651 18.6967 0.0114673 -0.010242 0.0238014 -2.28503 0.0965465 -3.54512 1527 2 H 2.63879 22.1529 18.3433 -0.0140973 -0.0242946 0.0106683 -2.61105 0.823179 -0.0448019 1528 1 O 19.4858 16.3407 1.062 -0.00164509 -0.000512717 -0.00259542 16.1034 3.84892 -3.06535 1529 2 H 19.9987 16.0191 1.85798 0.00983226 0.0184841 -0.00231395 -6.99075 -2.87014 2.19727 1530 2 H 19.7035 15.7681 0.271585 -0.0200242 -0.0249482 0.0102132 -7.57939 -9.39869 7.81323 1531 1 O 19.5901 0.964557 21.9917 0.0114244 -0.00446786 -0.000980657 -7.02345 2.95909 0.791326 1532 2 H 20.2754 0.297324 22.2837 0.0163974 -0.00595426 -0.0161065 -0.306188 2.986 3.98524 1533 2 H 19.6881 1.13575 21.0113 0.00626683 0.0139967 0.00175646 5.23009 1.00031 1.69138 1534 1 O 17.9576 16.8041 20.9401 -0.000532169 0.000501569 -0.0100275 -7.87469 7.40777 3.25587 1535 2 H 17.8539 16.0611 21.6013 0.00517256 0.00546396 -0.00360277 2.71499 -0.791786 -1.07689 1536 2 H 17.3237 16.6642 20.1793 0.000249514 -0.0107079 -0.00856043 5.79869 -5.22393 -3.56489 ITEM: TIMESTEP 50025 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0441056 24.8785 -0.0441056 24.8785 -0.0441056 24.8785 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3881 23.2589 20.8464 -0.00344905 -0.00345047 0.00138287 -4.08195 -2.60477 3.50074 2 2 H 18.1857 22.9321 20.3395 0.00270551 -0.0128937 0.017201 -0.402187 3.45306 -0.528338 3 2 H 17.5144 23.075 21.8213 -0.0194661 0.00625986 0.00526247 2.20381 1.13491 -0.766506 4 1 O 2.29954 19.0562 19.5009 -0.00431177 0.00161696 -0.000698955 -2.72942 5.93315 -3.97151 5 2 H 2.30787 19.5195 18.6147 -0.0118899 0.000722199 -0.00120949 4.8901 -0.579474 -0.530024 6 2 H 2.13941 19.7262 20.2258 -0.00985793 0.000618561 -0.00103827 4.91598 2.16041 -0.898561 7 1 O 4.18022 3.13253 0.871583 -0.00113497 0.000396064 0.00174464 4.25402 -8.65959 -2.92231 8 2 H 3.85412 2.18933 0.935608 0.0294712 -0.0116037 -0.0189286 -2.71979 4.59168 3.32993 9 2 H 3.75365 3.58006 0.0855662 -0.00372166 -0.00104196 0.00237393 -3.45936 1.43919 3.01058 10 1 O 6.71275 23.2282 24.8848 0.00166025 -0.00395561 0.0020826 1.41607 1.70427 1.2925 11 2 H 6.72854 22.3219 0.384652 0.00863771 0.0094194 0.0304578 0.666841 1.6669 -2.50484 12 2 H 7.62517 23.4522 24.5421 -0.00331371 -0.0135037 -0.0172173 -2.08318 -4.13733 -5.00646 13 1 O 7.67074 2.54936 4.38721 0.000727694 -0.00176672 -0.00376523 -8.86637 10.8913 8.31061 14 2 H 8.62543 2.25164 4.38813 -0.000298531 -0.00493651 -0.00376697 -1.90268 -3.50347 -7.36893 15 2 H 7.21371 2.20599 5.20775 0.00131404 0.00524755 -0.000533342 2.4394 -4.92884 -0.347262 16 1 O 17.516 14.9602 22.9204 -0.00129187 0.00308259 0.00159255 2.71763 -6.11163 -4.36581 17 2 H 18.3974 14.7671 23.3517 -0.000744003 0.00136265 -0.000370304 -1.14717 0.0919994 2.57237 18 2 H 17.2983 14.2347 22.2675 0.0060935 0.0147679 -0.0137825 3.45453 1.47583 -1.84565 19 1 O 14.4184 22.7499 23.1821 -0.0023548 -0.00553548 -2.26763e-05 -16.676 -9.70537 -9.38411 20 2 H 14.7904 21.8792 23.504 0.00991207 -0.00302007 -0.0075166 2.55732 2.81753 2.88343 21 2 H 13.768 22.581 22.4414 0.0187184 -0.00655237 -0.0182294 2.36966 -3.24877 -0.45383 22 1 O 16.8017 1.58703 22.2758 -0.00984116 0.00635029 0.00439652 7.59181 2.40409 -9.62987 23 2 H 16.3476 1.47845 21.3915 -0.0101247 0.00799952 0.00437695 1.676 0.521198 -1.25029 24 2 H 17.7877 1.46546 22.1614 -0.0118948 -0.0126158 0.00721134 -0.435471 -1.58528 1.26934 25 1 O 1.25487 3.55495 0.0930975 -0.00383572 0.00211434 -0.000252023 18.2084 1.89885 4.78608 26 2 H 0.833452 3.04024 24.269 -0.0138435 -0.000477107 0.00726172 -9.52942 3.96954 4.23092 27 2 H 1.35294 4.51302 24.7463 -0.00883953 0.00144689 -0.00432813 -0.442719 0.90257 2.91729 28 1 O 6.30189 14.0491 4.0014 -0.00382855 -0.0020536 0.00027476 -2.74327 0.378988 -19.7973 29 2 H 6.9582 13.8203 3.2824 0.006607 -0.0123782 0.0131249 1.14902 4.93267 -0.312794 30 2 H 5.82879 14.8974 3.7632 0.0235115 0.0123186 -0.00261032 3.85752 1.8691 7.1243 31 1 O 8.66914 1.44413 21.4926 0.00236053 -0.00475693 0.00232284 3.07809 -3.74818 3.81546 32 2 H 8.68637 1.07874 20.5619 -0.0154585 -0.0284776 0.0112608 11.2471 6.54043 0.297123 33 2 H 7.72475 1.6415 21.7558 0.00473225 -0.0247213 0.0257364 0.562424 -3.01335 -5.11748 34 1 O 8.05711 8.63117 6.28384 -0.000800442 0.00516628 -0.000374718 -4.34827 -0.186374 -3.82851 35 2 H 8.91051 9.14579 6.36722 -0.000910979 0.00804077 -0.0173866 -0.854533 -0.425091 -0.444279 36 2 H 7.34073 9.22957 5.92497 -0.00625805 -0.00114364 9.16727e-05 -1.63891 1.18572 4.97979 37 1 O 7.28567 9.10239 23.747 0.004501 0.00142096 0.000628312 9.60895 -21.7926 9.57174 38 2 H 6.80169 8.67773 24.5122 -0.00382983 0.0367709 0.0148752 1.58434 5.27368 0.10257 39 2 H 8.27197 9.03472 23.8977 0.00297506 -0.00141229 0.00912271 0.437603 4.27228 2.84009 40 1 O 17.3111 0.600142 15.4394 -0.00136002 -0.00404208 -0.00223275 -5.27874 -4.19042 10.9429 41 2 H 17.732 0.1157 14.6724 0.00324564 -0.00655057 0.00191561 -1.77685 2.87908 -1.93528 42 2 H 17.9538 0.634922 16.2048 -0.00861873 -0.00779472 0.00400478 3.1283 2.24932 -2.67779 43 1 O 19.7595 1.75545 2.92302 0.00105598 0.00138047 -0.00275563 7.35457 3.58945 2.24245 44 2 H 18.9861 1.94368 2.31764 -0.00313954 0.00708866 0.00444694 -1.44042 1.50217 3.39213 45 2 H 19.8351 0.769239 3.07047 -0.00045274 0.000326706 -0.00927252 0.478699 0.0516441 -1.83923 46 1 O 23.8456 1.38513 6.12016 0.00125492 -0.0115091 -0.00583852 0.0957048 -2.47365 -7.89908 47 2 H 24.0706 0.877185 5.28862 -0.0241094 -0.0237061 -0.00516631 -6.5632 -0.646098 0.338249 48 2 H 22.9022 1.71238 6.06591 0.000916048 -0.00898502 0.0164191 1.98557 2.7921 5.39437 49 1 O 22.3625 8.76293 12.4003 -0.00573612 -0.000584297 0.000830655 6.01896 8.24586 8.36108 50 2 H 22.222 7.7733 12.4312 -0.00973784 -0.000320567 -0.0103786 2.15631 0.441198 -5.33021 51 2 H 21.7321 9.20911 13.0355 0.0016687 -0.00583006 0.0118473 -8.3985 -4.11005 -5.73986 52 1 O 2.49989 3.96619 22.1104 -0.00291357 0.00464664 -0.00357866 5.28649 -1.70266 5.4447 53 2 H 2.36612 3.05618 22.503 -0.00652462 0.00454109 -0.00514235 -1.3004 -0.403724 -1.01744 54 2 H 2.76894 3.8792 21.1512 0.00761891 0.00493775 -0.00061543 0.653048 0.732234 0.665868 55 1 O 5.07516 9.25585 4.30909 0.00538373 -0.00425613 -0.00583549 5.4488 -7.14798 -9.87484 56 2 H 5.8837 9.71615 3.9424 0.00608808 0.0086505 0.0120623 -1.52581 2.72598 2.47405 57 2 H 4.54455 8.86465 3.55711 0.000261659 0.0331654 -0.0215937 0.068637 5.53174 1.84193 58 1 O 11.3455 10.6218 8.79283 0.00144503 -0.00871244 -0.00197992 -1.6584 1.41476 -12.5078 59 2 H 11.0506 9.8488 9.35456 -0.0339749 0.0131698 0.00956798 7.89198 2.61634 -1.14594 60 2 H 10.8503 10.6106 7.92405 2.38661e-05 0.0017102 -0.00127129 -1.01564 -1.91615 0.0751807 61 1 O 6.36836 13.8777 20.309 -0.00075592 0.00253195 -0.000363177 6.27774 -3.89938 2.86576 62 2 H 6.39786 13.8724 21.3085 0.00244141 -0.0235357 -0.000622077 -1.0776 0.794846 -1.44153 63 2 H 6.90993 13.1149 19.9555 -0.0320593 -0.00996851 -0.0211986 -3.55657 1.90453 0.216359 64 1 O 20.1251 23.9845 3.3775 -0.00933518 -0.00281158 0.00308914 -3.54665 2.51609 -7.81709 65 2 H 19.9965 23.9671 4.36908 -0.0190317 -0.00611338 0.00174582 1.32604 2.79 -0.51368 66 2 H 19.29 23.668 2.92751 -0.00483825 -0.00150152 -0.00611583 0.298792 -3.66865 1.82339 67 1 O 20.8088 8.40326 24.8202 -0.00222042 0.0013846 0.00597131 13.753 -5.4581 1.27692 68 2 H 21.2314 8.66735 0.764662 -0.00553767 0.000271714 0.00788791 -1.09766 1.45115 0.436857 69 2 H 19.8466 8.17758 0.0508721 -0.00385596 0.00536794 0.00127106 -1.93098 9.76686 -3.36576 70 1 O 4.45329 5.18196 2.62735 0.000955681 0.00340573 -0.000352317 3.70838 6.43587 3.25276 71 2 H 3.60017 5.67627 2.46024 0.00534915 0.00953245 -0.00447216 -0.0702138 -0.215333 1.03189 72 2 H 4.54071 4.43547 1.96766 0.000829055 0.00545482 -0.00264223 -2.30069 -2.81397 3.56309 73 1 O 23.9354 8.80726 2.38308 -0.00215604 0.000920644 0.00160448 7.38267 -3.19467 5.09369 74 2 H 24.1874 7.94168 2.81593 0.0223268 0.00267658 -0.00924377 1.72629 0.675933 -2.68847 75 2 H 24.0324 9.55124 3.04426 0.000471542 -0.00131484 0.0036816 3.88095 -0.515005 0.099816 76 1 O 10.1544 14.3794 13.7962 0.00277755 -0.00597468 0.00165681 7.02367 3.51124 -3.54834 77 2 H 9.55117 14.7637 13.0973 0.0231574 0.0110922 -0.00653738 -0.954421 -4.24894 1.20637 78 2 H 10.082 14.9213 14.6336 -0.00101804 -0.0100692 0.00393441 -3.31378 -0.55285 -0.163275 79 1 O 17.2699 9.8092 6.39169 -0.00315147 0.00892763 -0.00143924 -8.86102 -11.2171 -10.9135 80 2 H 17.1798 10.1858 7.31373 0.0146666 0.0151272 -0.00232146 12.6294 1.96887 -1.45184 81 2 H 17.5088 8.83982 6.44941 -0.00161508 0.00945412 0.000455363 3.42646 0.257812 -1.40538 82 1 O 9.66045 14.1441 23.8265 0.00500995 -0.00303695 0.00131488 -2.82244 7.2897 -1.84144 83 2 H 9.52575 14.7459 23.0391 0.00564515 0.0104627 0.0115563 0.613507 -1.60337 -0.937245 84 2 H 9.83275 14.6962 24.6423 0.0257826 -0.0176572 0.00678304 0.459533 1.07345 -2.67054 85 1 O 9.84455 10.7443 5.92538 -0.00352137 0.000223131 -0.00209641 -3.74618 -3.21257 5.87817 86 2 H 10.4892 10.38 5.25321 0.00786194 0.0102397 0.00347197 4.98755 1.39381 5.46997 87 2 H 9.15865 11.304 5.46019 0.000818231 0.00212714 -0.00611751 3.65486 0.964307 -3.73848 88 1 O 17.4902 2.49697 1.50802 0.00243134 -0.00485368 0.00678528 -6.24325 -2.75321 -8.18393 89 2 H 16.7618 3.14402 1.28283 -0.00446044 -0.0194444 -0.0128404 0.644304 0.903025 6.18404 90 2 H 17.0962 1.59003 1.65715 0.0184923 -0.0162778 -0.0204996 3.84517 1.19457 0.634312 91 1 O 21.3969 9.39439 2.5445 -0.000949508 0.000591386 0.000474346 -10.5501 -1.42171 0.609952 92 2 H 22.3461 9.08047 2.56507 0.00113249 0.0066407 -0.00521296 -0.236946 1.55109 -3.71307 93 2 H 20.872 8.91527 3.2481 0.00421806 -0.00953053 -0.00263988 0.914061 -7.75706 -4.50389 94 1 O 7.65989 11.3839 19.4896 -0.000661986 0.0054234 0.00472412 -3.72397 1.4256 -1.61362 95 2 H 7.11184 10.9407 20.199 -0.000239541 -0.00107373 0.000951109 1.16268 1.7859 1.83241 96 2 H 7.17942 11.3289 18.6142 0.00855033 -0.00520587 0.000366455 -2.08496 0.362723 1.50339 97 1 O 0.848223 17.0767 20.4656 0.0011485 -0.000668766 0.00359042 -14.1604 6.99293 -8.10221 98 2 H 24.795 17.1818 20.2739 0.00425521 -0.00321037 -0.0134145 0.173067 0.999595 -1.74662 99 2 H 1.36076 17.789 19.986 0.00768996 0.000266719 0.0120491 -0.324123 1.21787 1.84741 100 1 O 9.59882 16.0033 16.301 -0.00373193 0.000825926 0.000138576 6.67923 -7.10339 -4.14979 101 2 H 10.5587 16.2758 16.3675 -0.00705812 0.0126159 -0.00067239 -0.0945242 -0.241785 0.751208 102 2 H 9.48641 15.0839 16.6781 0.00774447 -0.000198771 0.000975529 0.176448 0.236349 0.459105 103 1 O 1.43484 10.4396 17.9804 -0.00203633 -0.00379827 0.00211962 -4.60589 1.73459 13.5294 104 2 H 2.21734 10.8758 18.4248 -0.0188257 -0.000192896 0.028179 0.855346 1.25707 -7.60633 105 2 H 0.647477 11.0553 18.0123 -0.0136297 -0.0185817 0.000573838 2.03629 1.98492 -5.14732 106 1 O 3.28219 16.8031 23.2156 0.00102603 -0.00310685 0.000679816 -2.16489 2.52571 -1.58445 107 2 H 2.60261 16.9704 23.93 0.00946045 0.0027914 0.00727674 0.307199 -0.761022 0.0224463 108 2 H 2.8546 16.3106 22.4575 -0.0100505 -0.0014732 0.0059072 1.11871 -3.46024 2.04157 109 1 O 19.5584 9.86906 10.4887 0.00377368 0.00124565 0.00102107 -5.28438 -5.44347 -0.718171 110 2 H 18.9907 9.62331 11.2745 0.00715124 0.0079072 0.00549956 1.68657 -0.448176 1.13749 111 2 H 19.6295 9.08591 9.87089 -0.00175395 -0.00284879 0.00562955 1.70128 -1.4544 1.87928 112 1 O 13.435 13.6542 17.0062 0.00202162 0.00558375 0.0036899 9.79027 -3.96124 -2.95457 113 2 H 13.5329 12.8218 17.5517 -0.0239028 0.0128962 0.019384 -4.25936 2.43048 0.466609 114 2 H 13.4122 14.4492 17.6124 -0.00942461 0.0149655 -0.00913763 -4.18381 1.05342 -3.61941 115 1 O 17.0281 9.43154 3.6438 0.0012194 -0.000619025 -0.00609357 2.36708 3.56619 1.232 116 2 H 17.6681 9.99147 3.11751 -0.0065154 0.0313198 0.0184707 -3.03082 -5.02036 -1.64079 117 2 H 17.2306 9.52142 4.619 -0.0269215 -0.00757171 0.000347397 -3.0712 5.67778 -1.94749 118 1 O 21.3983 10.7383 23.0692 0.00161706 0.00519322 -0.00226928 3.69915 -7.76832 5.52956 119 2 H 21.0074 10.2054 23.8197 -0.0125048 0.0156281 -0.0022492 0.805936 -3.6167 -2.57652 120 2 H 21.3006 10.2303 22.2134 -0.00823159 0.00600625 -0.00157836 -3.78941 6.53969 -3.07031 121 1 O 22.991 15.0603 4.34742 0.00229123 0.00961437 -0.000405486 5.42049 -5.64324 5.40403 122 2 H 23.2405 14.3001 4.94739 0.00433641 0.0108819 0.000294088 0.318987 0.58808 1.50661 123 2 H 23.7903 15.3423 3.81669 0.00540748 0.0214387 0.010609 -1.11264 -2.99663 -2.00575 124 1 O 17.5291 10.2599 22.7342 0.00508823 -0.000976279 -0.00185416 3.50084 -6.19506 3.87778 125 2 H 16.6032 10.5912 22.9159 0.00620155 0.00866923 -0.01405 2.73023 5.9308 -1.78633 126 2 H 17.524 9.69016 21.9124 0.0115763 0.0061921 -0.00681091 0.0144686 4.61107 -2.86134 127 1 O 2.62836 14.0745 24.2242 0.00243024 0.00342818 -0.00579284 -5.85804 -1.69808 1.60122 128 2 H 2.58914 14.6868 0.0912994 0.0202345 0.00423514 -0.00558825 2.20333 1.35409 -1.88525 129 2 H 2.18712 14.5122 23.4408 0.0090918 0.0137287 -0.00374267 3.50779 -0.278531 -1.69029 130 1 O 8.4139 17.0579 24.0866 -0.00500249 0.00151051 0.00613426 -4.09983 2.26097 -1.04954 131 2 H 9.07028 17.106 24.8396 -0.0103863 0.00354056 0.0106538 -0.456119 0.352226 -0.0888429 132 2 H 8.87526 17.2798 23.2276 -0.00294026 0.0169503 0.0112424 0.569388 -6.59735 -0.593882 133 1 O 16.1316 6.62499 21.336 -0.00387262 0.0017609 -0.00216747 -7.24537 4.18063 -4.68785 134 2 H 15.1834 6.93206 21.4183 0.00503093 0.0237676 0.0178555 1.85291 -0.354181 0.277909 135 2 H 16.2732 5.82169 21.9146 -0.00717845 0.0056703 0.00401271 2.10781 1.41848 0.397477 136 1 O 13.2407 5.48219 17.391 0.00332951 -0.00170598 0.00943301 8.50263 1.4512 0.328364 137 2 H 13.4495 6.29311 17.9377 0.00851506 0.00365011 -0.000530165 -4.94149 -0.838489 2.78844 138 2 H 12.2501 5.40042 17.281 0.00281698 0.00309099 0.0107362 1.38962 -3.78326 -4.13924 139 1 O 18.2419 18.5639 1.66593 0.0098438 -0.000499251 -0.000587053 7.82172 -8.54982 -8.09368 140 2 H 17.3659 18.5569 1.18363 0.00581265 7.26605e-05 0.0067977 0.248632 -1.98659 0.326762 141 2 H 18.7666 17.75 1.41597 0.0102115 0.00281215 -0.010513 -1.61588 -3.05665 4.36524 142 1 O 16.0816 4.65878 23.0082 0.00187124 0.0029166 0.0053786 -3.23733 -6.21448 4.30174 143 2 H 16.2345 3.67237 23.0691 0.00242895 0.00274046 0.000574298 1.31122 -0.100337 0.122924 144 2 H 15.1225 4.86031 23.2072 0.00231714 0.00161463 0.00866481 0.509436 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-0.0165628 -0.0189011 0.653969 -0.754731 1.83936 1521 2 H 24.0249 24.0465 3.48386 0.0208945 0.00355553 0.0161496 -6.10701 0.986716 6.54247 1522 1 O 11.3681 16.842 0.382944 -0.00509862 0.00465629 0.00264611 -4.95534 3.65099 4.14272 1523 2 H 10.7667 17.1948 1.09979 0.0103286 0.000338008 0.017658 0.448461 -3.13647 0.923601 1524 2 H 12.0014 17.5606 0.0955019 0.0105243 -0.00361051 0.0165469 0.4771 -1.65266 1.56087 1525 1 O 1.79912 22.6489 18.131 0.00580844 0.00514235 0.000991944 6.17435 -6.63423 12.9564 1526 2 H 1.74384 23.4553 18.72 0.0105336 -0.0100405 0.0222162 -2.21378 0.874401 -4.09392 1527 2 H 2.62381 22.1291 18.3541 -0.0149672 -0.0236827 0.0105271 -1.57968 2.12595 -0.635921 1528 1 O 19.4846 16.3404 1.05898 -0.00122462 -0.000438217 -0.00269761 16.0541 1.84895 -4.74927 1529 2 H 20.0074 16.0371 1.85575 0.00694749 0.0172147 -0.0013501 -6.90937 -3.24683 2.44697 1530 2 H 19.6822 15.7413 0.282999 -0.023041 -0.0284081 0.0135232 -6.95621 -7.2714 8.13506 1531 1 O 19.6017 0.959731 21.991 0.0112322 -0.00438863 -0.000965158 -7.67919 3.10263 0.394522 1532 2 H 20.292 0.29157 22.2687 0.0162964 -0.00469509 -0.0143672 -0.181071 3.0813 4.39574 1533 2 H 19.6957 1.14956 21.0137 0.00841136 0.0143286 0.00243204 5.10282 0.598239 1.56376 1534 1 O 17.9571 16.8049 20.9304 -0.000734608 0.000695805 -0.00993694 -7.60734 7.44689 3.67474 1535 2 H 17.8598 16.0665 21.5978 0.00627184 0.00512464 -0.00406713 2.58159 -0.843339 -1.16045 1536 2 H 17.3254 16.6526 20.1703 0.00267457 -0.0127837 -0.0100004 5.88604 -4.77758 -3.37316 ITEM: TIMESTEP 50026 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0445823 24.879 -0.0445823 24.879 -0.0445823 24.879 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3847 23.2559 20.8482 -0.00356194 -0.00351465 0.00147884 -4.5519 -2.30385 3.83928 2 2 H 18.1886 22.9203 20.3569 0.00252258 -0.0114149 0.0168822 -0.479236 3.67245 -1.00786 3 2 H 17.4955 23.0819 21.8267 -0.0184648 0.00667741 0.00494816 2.62085 0.877006 -0.747928 4 1 O 2.2948 19.0581 19.5004 -0.00439019 0.00175773 -0.000805575 -3.26771 4.8329 -4.18268 5 2 H 2.2966 19.5204 18.6136 -0.00977819 0.000544029 -0.00141479 5.28487 -0.279009 -0.459172 6 2 H 2.13017 19.7275 20.2249 -0.00776423 0.00151389 -0.00139203 5.17219 2.15361 -0.805938 7 1 O 4.17882 3.13246 0.872848 -0.00100621 0.000179598 0.00166693 5.59358 -7.89552 -3.02065 8 2 H 3.88269 2.17829 0.916931 0.0281397 -0.00976495 -0.0175073 -3.69578 4.26804 3.51842 9 2 H 3.74888 3.57898 0.0880932 -0.00520329 -0.000507649 0.00362762 -3.67967 1.13531 3.03018 10 1 O 6.71421 23.2247 24.8873 0.00170552 -0.00390977 0.00211919 2.0463 1.80163 1.50603 11 2 H 6.7371 22.3321 0.41413 0.00890579 0.00995386 0.0291901 0.624907 0.908355 -3.60368 12 2 H 7.62124 23.4382 24.5243 -0.00424065 -0.015266 -0.0192232 -2.38319 -4.35428 -4.6587 13 1 O 7.67117 2.54736 4.38325 0.000488391 -0.00148501 -0.00354256 -9.43527 10.6534 8.71902 14 2 H 8.62459 2.24559 4.38253 -0.00109971 -0.00634094 -0.00685191 -1.95768 -3.26355 -7.49544 15 2 H 7.21533 2.20982 5.20687 0.00237345 0.00316817 -0.000630847 2.66523 -5.09033 -0.122555 16 1 O 17.515 14.9633 22.9223 -0.00121485 0.00292585 0.0014644 3.17249 -5.87569 -5.43505 17 2 H 18.3966 14.7686 23.3523 -0.00123398 0.00138703 0.000723127 -1.2137 0.0254714 2.69617 18 2 H 17.3053 14.2499 22.2537 0.00751314 0.0153383 -0.0144432 3.38578 1.27279 -1.33789 19 1 O 14.4159 22.7446 23.1824 -0.002785 -0.00577523 -0.000272571 -16.2256 -8.63115 -9.72756 20 2 H 14.8009 21.8772 23.4975 0.0109094 -0.00181672 -0.00624871 2.2483 2.98062 3.2257 21 2 H 13.7873 22.5742 22.4235 0.0196821 -0.00786198 -0.0183464 2.27361 -3.06141 -0.110135 22 1 O 16.7921 1.593 22.2805 -0.00963163 0.00640506 0.00413764 8.43276 1.78445 -10.1688 23 2 H 16.338 1.48614 21.3959 -0.00941769 0.00827362 0.00384366 1.73055 0.799503 -1.3193 24 2 H 17.7759 1.4521 22.1693 -0.012064 -0.0130858 0.00768609 -0.379573 -0.679359 1.0182 25 1 O 1.25084 3.55675 0.0924365 -0.00337807 0.00215918 -0.000141949 16.7926 1.53044 3.63228 26 2 H 0.817187 3.04023 24.2776 -0.0176392 0.00118525 0.00901271 -8.75991 4.04031 4.206 27 2 H 1.34358 4.51435 24.7431 -0.00898758 0.00183187 -0.00306444 -0.270623 0.952392 3.17164 28 1 O 6.29779 14.0471 4.0011 -0.00388937 -0.00202958 -0.000242376 -1.90776 1.45851 -19.7528 29 2 H 6.96484 13.809 3.29511 0.00705161 -0.0103902 0.0129623 0.993275 4.6459 -0.470815 30 2 H 5.85285 14.9102 3.76174 0.024872 0.0128944 0.000339906 2.69794 0.905156 7.09096 31 1 O 8.67139 1.4389 21.4954 0.00244166 -0.00487523 0.00245659 3.12642 -5.29971 6.41326 32 2 H 8.67311 1.05119 20.5735 -0.0107767 -0.0255925 0.0111134 11.3114 7.36091 -1.00713 33 2 H 7.72942 1.61574 21.7808 0.00488115 -0.0257613 0.0233914 0.155047 -1.99772 -6.18128 34 1 O 8.05609 8.63619 6.28318 -0.000916112 0.00515579 -0.000484799 -4.49813 -0.615265 -4.59039 35 2 H 8.90929 9.15362 6.34951 -0.0012949 0.00789055 -0.0174798 -0.995329 -0.298733 -0.00454056 36 2 H 7.33394 9.22855 5.92585 -0.00692777 -0.000595746 0.00224053 -1.58806 1.45421 5.3742 37 1 O 7.2901 9.1034 23.7482 0.00474957 0.000863842 0.00090622 9.4019 -20.8152 11.6824 38 2 H 6.79798 8.71545 24.5276 -0.0031303 0.0387658 0.0147025 1.78622 4.3385 -0.934825 39 2 H 8.27488 9.03407 23.9078 0.00317841 0.000317878 0.0101234 0.542182 4.06428 1.98176 40 1 O 17.3099 0.595593 15.4374 -0.0014986 -0.00415722 -0.00194361 -5.31948 -4.6148 11.1707 41 2 H 17.7351 0.109276 14.674 0.00257528 -0.00527455 0.00108076 -1.45319 3.26924 -2.08734 42 2 H 17.946 0.627143 16.2084 -0.00729315 -0.00685211 0.00291267 3.25881 2.29249 -2.58436 43 1 O 19.7609 1.75647 2.91993 0.00124839 0.00147633 -0.00269692 7.3605 3.74197 2.24817 44 2 H 18.9829 1.95068 2.32241 -0.00372753 0.00767978 0.00587494 -1.39274 1.34605 3.48849 45 2 H 19.835 0.769131 3.06046 -0.000270129 0.000364575 -0.00998609 0.401185 0.130821 -1.59899 46 1 O 23.8473 1.37316 6.11398 0.00124261 -0.0115763 -0.00603644 -1.03714 -2.66667 -7.23765 47 2 H 24.0455 0.852903 5.28325 -0.0267018 -0.0237448 -0.00500016 -5.92791 0.459612 0.462282 48 2 H 22.9039 1.70356 6.08321 0.00182525 -0.00782383 0.01856 2.3953 2.80293 4.92133 49 1 O 22.3572 8.76232 12.4012 -0.00556928 -0.000373245 0.00104494 6.74056 7.8952 8.02762 50 2 H 22.2131 7.7729 12.4197 -0.00878763 -0.000106485 -0.0124855 2.42209 0.590323 -4.82168 51 2 H 21.7323 9.20231 13.0462 -0.00186484 -0.00743422 0.00941272 -8.62736 -3.61936 -5.99059 52 1 O 2.49666 3.97049 22.1073 -0.00276941 0.00460406 -0.00343424 5.73857 -1.55392 5.59994 53 2 H 2.35894 3.06028 22.498 -0.00710813 0.00440303 -0.00553111 -1.51117 -0.261488 -0.855795 54 2 H 2.77633 3.88397 21.1511 0.00781498 0.00518187 -0.000352795 0.291729 0.444048 0.599601 55 1 O 5.08034 9.25138 4.30282 0.00551887 -0.0044187 -0.00609979 4.88737 -5.28587 -10.3389 56 2 H 5.88922 9.72526 3.95465 0.00550118 0.00964625 0.0131674 -1.30206 2.0719 2.85043 57 2 H 4.54453 8.89883 3.53555 0.000357161 0.0353038 -0.0206584 0.391527 4.77171 2.66473 58 1 O 11.3468 10.6131 8.79055 0.00139045 -0.00863788 -0.00231758 -2.51582 4.28731 -13.3159 59 2 H 11.0182 9.86241 9.36377 -0.0304923 0.0139738 0.00904925 8.88861 1.25758 -1.35344 60 2 H 10.8501 10.6118 7.92262 -0.000388932 0.000814504 -0.00127599 -0.973367 -2.39963 -0.0978344 61 1 O 6.36745 13.8802 20.3089 -0.000602057 0.00241518 -0.000300395 5.48957 -5.03068 1.93569 62 2 H 6.39984 13.8491 21.308 0.00198551 -0.0230893 -0.00120669 -1.11907 1.35575 -1.37535 63 2 H 6.87692 13.1054 19.9346 -0.0333456 -0.00904806 -0.0210082 -2.64104 2.53052 0.701156 64 1 O 20.116 23.9821 3.38014 -0.00942375 -0.00274946 0.0028665 -3.2277 2.23463 -9.20976 65 2 H 19.9781 23.962 4.37041 -0.0184005 -0.00493882 0.0015397 1.71538 2.86942 -0.479465 66 2 H 19.2855 23.6662 2.92141 -0.00477596 -0.00299236 -0.00531071 0.00132796 -3.51476 2.05595 67 1 O 20.807 8.40442 24.8267 -0.00185975 0.00123848 0.00600322 13.8313 -5.71745 1.16345 68 2 H 21.2259 8.66778 0.772195 -0.0059916 0.000880636 0.00805942 -1.08955 1.48286 0.38958 69 2 H 19.8427 8.18481 0.0509715 -0.00461008 0.00944108 -0.000158454 -1.70262 9.859 -3.52213 70 1 O 4.45398 5.18517 2.62666 0.00105623 0.00356969 -0.000270076 3.98189 6.10386 3.03689 71 2 H 3.60517 5.6855 2.4556 0.00529172 0.00941372 -0.00399359 -0.206481 -0.356752 1.27398 72 2 H 4.54076 4.44004 1.96536 -0.000195682 0.00425792 -0.00115526 -2.63685 -2.9531 3.60167 73 1 O 23.9338 8.808 2.38437 -0.00195476 0.000842606 0.0017446 8.01129 -2.77354 5.62274 74 2 H 24.2105 7.94433 2.80576 0.0229512 0.00294993 -0.0104086 1.28242 0.641175 -2.92424 75 2 H 24.0341 9.54971 3.0476 0.00206195 -0.0015362 0.00373783 3.78222 -0.551583 0.171169 76 1 O 10.1572 14.3736 13.7979 0.00297707 -0.00587642 0.00156541 8.23592 4.00315 -3.44236 77 2 H 9.57402 14.774 13.0911 0.0225448 0.0092397 -0.00600416 -1.99707 -4.67704 1.36287 78 2 H 10.0802 14.9112 14.6376 -0.00242524 -0.0102906 0.00384685 -3.46665 -0.514173 -0.258618 79 1 O 17.2668 9.81788 6.38988 -0.00336764 0.00863851 -0.00170749 -7.6717 -10.8947 -9.60192 80 2 H 17.1972 10.2012 7.31091 0.0196335 0.0158378 -0.00307018 11.3028 1.45497 -2.15577 81 2 H 17.5081 8.8492 6.44934 -0.000271626 0.0095408 -0.000214976 3.04681 0.159836 -1.82456 82 1 O 9.66532 14.1412 23.8282 0.0049358 -0.00284017 0.00127169 -2.8483 7.7596 -1.46206 83 2 H 9.53141 14.7561 23.0509 0.00584757 0.00974721 0.0111075 0.361838 -1.84397 -1.22488 84 2 H 9.85853 14.6788 24.649 0.0259125 -0.0171275 0.00565174 0.166186 1.47865 -2.78043 85 1 O 9.84088 10.7444 5.92312 -0.00360559 0.000144994 -0.00194659 -2.69491 -2.76327 5.58016 86 2 H 10.498 10.3904 5.25754 0.00982339 0.0107713 0.00575053 4.46347 1.16784 5.50897 87 2 H 9.1601 11.3063 5.45303 0.00227985 0.00246513 -0.00760004 3.38774 0.664264 -3.40485 88 1 O 17.4928 2.4917 1.51428 0.00228193 -0.00493564 0.00654898 -5.18337 -3.51527 -9.88801 89 2 H 16.7576 3.12441 1.27085 -0.00428342 -0.0189822 -0.0101112 0.208645 1.3242 6.96606 90 2 H 17.1156 1.57359 1.63637 0.0198633 -0.0156521 -0.0199646 2.76052 1.82063 1.94346 91 1 O 21.3961 9.39485 2.54461 -0.00121987 0.000550637 0.000496837 -10.1266 -1.69475 1.11016 92 2 H 22.3476 9.08731 2.55871 0.000994427 0.00721202 -0.00673975 -0.428291 1.20174 -3.64355 93 2 H 20.8768 8.904 3.24418 0.00457157 -0.0126811 -0.00457819 0.789306 -7.42339 -4.83561 94 1 O 7.65899 11.3893 19.4945 -0.000761203 0.00545654 0.00467711 -3.86414 1.10915 -1.98196 95 2 H 7.11163 10.94 20.2007 0.000242687 -0.000322274 0.00173111 1.16087 1.83487 1.92592 96 2 H 7.18734 11.3237 18.6151 0.00762969 -0.00506054 0.000995887 -2.351 0.337533 1.52944 97 1 O 0.848744 17.0763 20.4694 0.000772144 -0.000482168 0.00335887 -14.6231 7.27788 -9.60664 98 2 H 24.7997 17.1789 20.2604 0.00431699 -0.002736 -0.0140519 0.124649 1.28612 -1.32484 99 2 H 1.36796 17.7897 19.9987 0.00750622 0.000799067 0.012818 -0.561214 1.34717 1.85742 100 1 O 9.59507 16.0041 16.3012 -0.00355745 0.000641748 2.92203e-05 6.66488 -6.98236 -4.21363 101 2 H 10.5516 16.2885 16.3672 -0.00708791 0.0124749 -0.000347645 -0.0490041 -0.437599 0.813529 102 2 H 9.49408 15.0839 16.6793 0.0077637 -8.46003e-05 0.00119161 -0.0837604 0.313768 0.58206 103 1 O 1.43233 10.4357 17.9829 -0.00217926 -0.00377314 0.00247826 -6.32545 0.187224 13.8988 104 2 H 2.1983 10.8758 18.4516 -0.0183031 0.000381667 0.0249486 1.66287 1.51138 -7.95849 105 2 H 0.63382 11.0371 18.0121 -0.012673 -0.0175582 -0.00150004 2.57362 2.94674 -4.84536 106 1 O 3.28284 16.8002 23.2167 0.00097582 -0.00303404 0.000646938 -1.67487 3.04266 -0.93004 107 2 H 2.61176 16.9732 23.9377 0.00952352 0.00247485 0.00723223 -0.00332482 -0.764226 -0.236876 108 2 H 2.84442 16.3086 22.4642 -0.00952249 -0.00285046 0.00669063 1.42566 -3.1759 1.73324 109 1 O 19.5624 9.87014 10.4896 0.00363038 0.00109882 0.000997691 -5.67516 -5.7859 -1.06959 110 2 H 18.9985 9.63102 11.2802 0.00783064 0.00769176 0.00593885 1.58706 -0.589905 0.979139 111 2 H 19.6284 9.08263 9.87681 -0.00105127 -0.00342388 0.00636647 1.68446 -1.3166 1.67146 112 1 O 13.4372 13.6598 17.01 0.00225694 0.00548118 0.00362047 8.20664 -3.88271 -2.35492 113 2 H 13.5082 12.8352 17.5714 -0.0253821 0.0139222 0.0194098 -2.86852 2.51305 -0.34265 114 2 H 13.4019 14.4645 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1 O 11.7021 9.43231 22.1289 -0.000716121 -0.000975492 -0.000595769 12.6379 -13.5065 0.807329 1481 2 H 11.0261 10.0936 21.8039 0.0121517 0.00543306 -0.0142677 -4.58513 -8.77582 -1.90565 1482 2 H 12.1484 9.78812 22.9501 0.0143267 0.0124245 -0.0146346 -1.27518 2.82845 -2.20014 1483 1 O 10.0403 8.90558 24.4696 0.0066545 -0.00666743 -0.00227002 -9.26107 -3.58401 -4.60728 1484 2 H 10.5663 8.62069 0.347406 0.00503384 -0.00209518 0.000370288 0.478755 2.86756 0.00810108 1485 2 H 10.6529 8.9986 23.6846 0.00763022 -0.0146141 -0.00240608 -1.0118 0.764606 -0.299021 1486 1 O 20.7753 21.9561 21.5487 0.00192587 -0.00164744 0.00416701 5.44763 4.85965 6.03357 1487 2 H 20.2751 21.3844 22.1992 -0.000243484 0.0102002 0.012872 -0.4651 -1.7136 -2.85063 1488 2 H 20.2055 22.122 20.7438 -0.00854051 0.0125887 0.014541 5.04302 1.19561 -1.49287 1489 1 O 4.18049 21.5871 18.9841 -0.00409784 0.000338333 -0.000905883 0.607599 5.32151 -2.1829 1490 2 H 5.0135 21.3748 18.4732 -0.0117324 -0.0143156 -0.00718388 -0.677283 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-0.00140009 -4.66324 -2.3509 -1.91526 1502 2 H 10.094 3.97768 16.4027 -0.00251354 0.00737633 0.00511508 1.68873 2.13967 5.90051 1503 2 H 10.6587 5.29 15.6116 0.00860478 0.0125926 0.0217981 1.13516 -1.76211 0.374955 1504 1 O 9.64186 18.6351 19.1896 0.00118444 -0.00112794 -0.00220237 -1.80976 -0.538176 2.71877 1505 2 H 10.4061 18.1388 19.6015 -0.00444121 -0.00610994 0.00214906 0.614821 -1.03012 -2.84611 1506 2 H 8.95307 17.9831 18.8726 -0.0134085 0.00458093 0.0179059 -0.905744 2.88954 0.848313 1507 1 O 18.2415 8.63023 0.0319185 0.000368537 -0.00314551 0.0022382 -13.5275 -2.60671 -5.04522 1508 2 H 17.4832 7.99844 0.192785 0.0232083 -0.0308125 0.00110282 0.559422 3.33013 0.700449 1509 2 H 17.9652 9.31871 24.2848 -0.0320963 0.00153293 0.0204609 -0.65485 -5.13413 -0.426638 1510 1 O 19.9007 14.3847 24.2083 0.00236674 -0.00357172 -0.00369682 3.82287 -3.95477 -11.1532 1511 2 H 20.283 13.5717 24.6476 0.0117889 0.0115645 0.0159881 2.6919 3.55098 0.304105 1512 2 H 20.5276 14.7059 23.4985 -0.00527684 -0.0183728 -0.0171372 2.97598 3.23349 4.8636 1513 1 O 23.4176 23.5682 15.447 -0.00446268 0.00831487 -0.000251313 7.59183 -5.77247 -2.38023 1514 2 H 23.9363 24.4232 15.4535 0.0203704 -0.00678886 0.000551665 -1.65623 -1.42422 -5.62621 1515 2 H 23.2767 23.2567 16.3868 -0.00499168 0.00642735 -0.000992022 -3.28192 7.11035 1.73435 1516 1 O 12.285 21.215 20.7257 -0.00262303 -0.00146075 0.0020552 -8.03669 -1.66378 8.36507 1517 2 H 12.8251 20.3761 20.6577 0.00863873 0.0049686 0.0131166 6.95903 5.48363 1.43151 1518 2 H 12.7012 21.9262 20.159 -0.00947427 -0.00192948 -0.00347393 -8.58328 1.93739 -2.48096 1519 1 O 23.9693 0.0904127 3.7588 -0.00161166 0.00805535 -0.00254597 10.8407 15.1483 -1.93312 1520 2 H 23.3422 0.554573 3.13319 -0.00441901 -0.0166628 -0.0180206 0.972517 0.273289 2.40323 1521 2 H 24.045 24.0507 3.50103 0.0181747 0.00397067 0.0186454 -6.99783 1.0136 5.48333 1522 1 O 11.3629 16.8468 0.385184 -0.00521222 0.00474075 0.00276447 -3.7333 2.8088 4.90923 1523 2 H 10.777 17.1947 1.11721 0.010348 -0.000940964 0.0178639 -0.354903 -3.02608 0.0686997 1524 2 H 12.012 17.5568 0.111902 0.0106178 -0.00427809 0.0170889 -0.0265058 -1.56398 1.05071 1525 1 O 1.8046 22.6544 18.1324 0.00595461 0.00494582 0.00133485 5.00449 -8.39606 13.2688 1526 2 H 1.75351 23.4458 18.7416 0.00965684 -0.00952461 0.0204354 -2.01091 1.61143 -4.48648 1527 2 H 2.60814 22.1063 18.3648 -0.0153701 -0.0225468 0.0101695 -0.361879 3.34705 -1.08682 1528 1 O 19.4839 16.3401 1.05578 -0.000807319 -0.000422632 -0.00283833 15.8607 -0.657016 -6.01226 1529 2 H 20.0132 16.0538 1.85451 0.00410366 0.0158392 -0.000286818 -6.7932 -3.38075 2.67629 1530 2 H 19.658 15.7115 0.297747 -0.0257707 -0.0309038 0.0168881 -6.19668 -4.75382 8.07816 1531 1 O 19.6131 0.954944 21.9904 0.0110252 -0.00430575 -0.000959565 -8.15853 3.23632 0.0332034 1532 2 H 20.3085 0.287051 22.2556 0.0162444 -0.00340224 -0.0124698 -0.0692464 3.1481 4.74675 1533 2 H 19.7054 1.16358 21.0168 0.0104802 0.0144949 0.0030554 4.86559 0.203515 1.43981 1534 1 O 17.9565 16.8059 20.9208 -0.000931038 0.000889431 -0.00983718 -7.41547 7.36151 3.95453 1535 2 H 17.8668 16.0716 21.5938 0.00731856 0.00477748 -0.00455368 2.46189 -0.829361 -1.18396 1536 2 H 17.3295 16.639 20.1599 0.00513384 -0.0146553 -0.0113454 5.96364 -4.2409 -3.10763 ITEM: TIMESTEP 50027 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0451092 24.8795 -0.0451092 24.8795 -0.0451092 24.8795 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3813 23.2528 20.8501 -0.00368583 -0.00357135 0.00158326 -4.92526 -2.03459 4.14739 2 2 H 18.1912 22.9101 20.3739 0.00231276 -0.00985193 0.0163675 -0.531701 3.85799 -1.47178 3 2 H 17.4778 23.0893 21.8319 -0.0172989 0.00699047 0.00464767 2.99626 0.631662 -0.699783 4 1 O 2.28994 19.0602 19.4998 -0.00448095 0.0018718 -0.000916826 -3.67578 3.8921 -4.3262 5 2 H 2.28749 19.5212 18.6124 -0.00752449 0.000476405 -0.00159179 5.57397 -0.0468099 -0.393719 6 2 H 2.12305 19.7298 20.2237 -0.00558663 0.00239443 -0.00170947 5.32001 2.08921 -0.72366 7 1 O 4.17754 3.13214 0.873987 -0.000845504 -1.6385e-05 0.00158801 6.69632 -7.09302 -3.01408 8 2 H 3.90971 2.16897 0.899668 0.0264241 -0.00807839 -0.0160159 -4.56977 3.85811 3.66721 9 2 H 3.74254 3.57834 0.0918285 -0.00674875 -9.98539e-05 0.00488431 -3.76711 0.829585 3.02511 10 1 O 6.7157 23.2212 24.89 0.00176849 -0.00386117 0.00215846 2.77074 1.91265 1.49817 11 2 H 6.74589 22.3426 0.442065 0.00914555 0.010147 0.0274787 0.530614 0.0224899 -4.6412 12 2 H 7.6163 23.4225 24.5046 -0.00530087 -0.0170926 -0.021072 -2.72545 -4.44762 -4.25037 13 1 O 7.67134 2.5456 4.37948 0.000237156 -0.00121177 -0.00330952 -9.77869 10.2431 9.10162 14 2 H 8.62293 2.23814 4.37378 -0.00193632 -0.00762991 -0.00997748 -2.07347 -2.94743 -7.56495 15 2 H 7.21804 2.2115 5.20591 0.00351423 0.00104871 -0.000646177 2.83158 -5.12195 0.0486702 16 1 O 17.514 14.9663 22.9242 -0.00112492 0.00277663 0.00130993 3.70515 -5.53466 -6.37753 17 2 H 18.3954 14.7701 23.354 -0.00174639 0.00137833 0.00185119 -1.25536 -0.067317 2.73927 18 2 H 17.3138 14.2655 22.2394 0.00889184 0.0158172 -0.0148893 3.2576 1.03509 -0.812004 19 1 O 14.413 22.7392 23.1824 -0.00320067 -0.00598584 -0.000531101 -15.566 -7.47908 -10.0448 20 2 H 14.8124 21.8764 23.4924 0.0117529 -0.000555665 -0.00484545 1.81615 3.09555 3.53554 21 2 H 13.8075 22.5661 22.4055 0.0205928 -0.00908525 -0.018315 2.11547 -2.83305 0.261026 22 1 O 16.7828 1.59897 22.2849 -0.00940213 0.00644361 0.00386532 9.114 1.16751 -10.6556 23 2 H 16.3291 1.49412 21.3999 -0.00868528 0.0086639 0.00328111 1.79816 1.08132 -1.39113 24 2 H 17.764 1.43841 22.1776 -0.0121983 -0.0131834 0.00805023 -0.26789 0.208428 0.736625 25 1 O 1.24721 3.55855 0.091821 -0.00296177 0.00219524 -6.27325e-05 15.0438 1.22893 2.42608 26 2 H 0.797239 3.04186 24.288 -0.0210596 0.00286418 0.0107553 -7.72112 4.04941 4.19074 27 2 H 1.33407 4.51605 24.7412 -0.00904819 0.00223331 -0.0017044 -0.0217616 0.981947 3.38146 28 1 O 6.29362 14.0452 4.00024 -0.00392524 -0.00197779 -0.000754283 -0.837773 2.50089 -19.3976 29 2 H 6.97186 13.7996 3.30759 0.00741707 -0.00853222 0.012731 0.767881 4.30629 -0.643289 30 2 H 5.87801 14.9234 3.76318 0.0257213 0.0130678 0.00323631 1.39517 -0.0690466 6.86503 31 1 O 8.67372 1.43349 21.4983 0.00252889 -0.00503232 0.00265467 3.54668 -6.71698 8.73773 32 2 H 8.66452 1.02664 20.5848 -0.0061376 -0.0223998 0.0104617 11.0411 8.02207 -2.13262 33 2 H 7.73414 1.58911 21.8034 0.00483932 -0.0263895 0.02062 -0.356444 -1.03022 -7.17146 34 1 O 8.05493 8.64118 6.28238 -0.00103534 0.00513364 -0.000614229 -4.62118 -1.07665 -5.30864 35 2 H 8.90764 9.16131 6.33177 -0.00173513 0.00780186 -0.0173961 -1.12592 -0.128303 0.407078 36 2 H 7.32646 9.22812 5.92893 -0.00757186 5.08122e-05 0.00454901 -1.51563 1.66113 5.74899 37 1 O 7.29475 9.10385 23.7498 0.00499189 0.000337232 0.00123613 9.13333 -19.4591 13.5491 38 2 H 6.79498 8.75496 24.5426 -0.00235405 0.0403355 0.0141215 1.95396 3.22635 -1.86411 39 2 H 8.27799 9.03508 23.9189 0.00342137 0.0019318 0.0107661 0.62862 3.71221 1.115 40 1 O 17.3085 0.590875 15.4357 -0.00163673 -0.00428223 -0.00164928 -5.24539 -4.94883 11.3381 41 2 H 17.7376 0.10416 14.6748 0.00203103 -0.00384539 0.000190683 -1.1691 3.61681 -2.20135 42 2 H 17.9397 0.620268 16.2109 -0.00592874 -0.00590179 0.0018631 3.31516 2.28629 -2.47279 43 1 O 19.7626 1.75755 2.91686 0.00144011 0.00157599 -0.00263802 7.30289 3.88071 2.25432 44 2 H 18.9792 1.9582 2.32858 -0.00428414 0.00820324 0.0073315 -1.28937 1.17644 3.52993 45 2 H 19.8351 0.76903 3.04975 -0.000122901 0.000434928 -0.010595 0.308204 0.208181 -1.33553 46 1 O 23.849 1.36109 6.10758 0.00119951 -0.0116463 -0.00621252 -2.25846 -2.69826 -6.23206 47 2 H 24.0181 0.828764 5.27804 -0.0289965 -0.0233077 -0.00480254 -5.12988 1.64568 0.489766 48 2 H 22.9067 1.69587 6.10252 0.00289751 -0.00667399 0.0204744 2.77131 2.73716 4.30367 49 1 O 22.3521 8.76189 12.4024 -0.00538694 -0.000171757 0.00125064 7.20166 7.51426 7.70458 50 2 H 22.2052 7.77272 12.4062 -0.00772424 0.000169928 -0.0143693 2.70141 0.741536 -4.25551 51 2 H 21.7291 9.19399 13.0544 -0.00544846 -0.00882263 0.00686489 -8.63991 -3.07081 -6.28551 52 1 O 2.49355 3.97472 22.1044 -0.00261399 0.0045657 -0.00328546 6.14628 -1.37699 5.77713 53 2 H 2.35109 3.06423 22.4927 -0.00777638 0.00432754 -0.00584851 -1.70896 -0.102065 -0.673731 54 2 H 2.7838 3.88888 21.1512 0.00786759 0.00530153 -0.000118495 -0.0379674 0.13268 0.529335 55 1 O 5.08561 9.24676 4.29624 0.00563822 -0.00452786 -0.00637354 4.24283 -3.06501 -10.6004 56 2 H 5.89418 9.73523 3.96805 0.00501477 0.0103416 0.0144085 -1.04147 1.27905 3.13048 57 2 H 4.54463 8.93497 3.51507 0.000595269 0.0370843 -0.0194087 0.75578 3.80865 3.35611 58 1 O 11.3482 10.6044 8.78791 0.00131605 -0.00848815 -0.00267686 -3.17365 7.15916 -14.163 59 2 H 10.9895 9.87654 9.37241 -0.0266614 0.014209 0.00845534 9.56906 -0.123949 -1.50794 60 2 H 10.8494 10.6121 7.92113 -0.000793101 -0.000288802 -0.00135023 -0.974084 -2.91648 -0.259909 61 1 O 6.36666 13.8827 20.309 -0.000471917 0.00227196 -0.000262706 4.46306 -5.92143 0.946641 62 2 H 6.40134 13.8263 21.3069 0.00152983 -0.0224194 -0.00175435 -1.0765 1.87151 -1.26351 63 2 H 6.84279 13.0969 19.9141 -0.0342202 -0.00789396 -0.0206173 -1.57464 3.03008 1.18181 64 1 O 20.1069 23.9799 3.3825 -0.00950409 -0.00269424 0.00260781 -2.92193 1.987 -10.5737 65 2 H 19.9604 23.9581 4.37151 -0.0176079 -0.00374736 0.00134792 2.10308 2.87133 -0.444535 66 2 H 19.281 23.6629 2.91613 -0.00483761 -0.00440806 -0.00441148 -0.298549 -3.3067 2.27671 67 1 O 20.8057 8.40541 24.8332 -0.00150157 0.00108714 0.00603332 13.5604 -5.85599 1.14225 68 2 H 21.2201 8.66881 0.779843 -0.00643606 0.00149632 0.00820784 -1.05225 1.48378 0.325816 69 2 H 19.838 8.19612 0.0495592 -0.00523303 0.0135133 -0.00166064 -1.29915 9.76299 -3.71597 70 1 O 4.45476 5.18852 2.62602 0.00116279 0.00372226 -0.000192698 4.16831 5.5666 2.88083 71 2 H 3.61004 5.69455 2.45145 0.00518548 0.00924807 -0.00342204 -0.305252 -0.441066 1.47983 72 2 H 4.53968 4.44334 1.96451 -0.00134495 0.00302723 0.000332951 -2.90074 -2.97669 3.56905 73 1 O 23.9324 8.80865 2.38576 -0.00173652 0.000775776 0.00189762 8.67835 -2.33713 6.08115 74 2 H 24.2342 7.94722 2.79434 0.0233807 0.00320471 -0.0116616 0.787685 0.586557 -3.11351 75 2 H 24.0375 9.54793 3.05098 0.00359073 -0.00177887 0.00382943 3.5841 -0.617738 0.270325 76 1 O 10.1602 14.3678 13.7995 0.00320628 -0.00576601 0.00147827 9.29506 4.43804 -3.22091 77 2 H 9.59603 14.7824 13.0854 0.0215128 0.00723309 -0.00542418 -2.97498 -4.99125 1.43149 78 2 H 10.077 14.9009 14.6415 -0.00388076 -0.0104962 0.00371674 -3.54667 -0.476778 -0.368152 79 1 O 17.2636 9.82627 6.38779 -0.00354813 0.00836017 -0.00193978 -6.13401 -10.3873 -8.16453 80 2 H 17.2194 10.2173 7.30718 0.0239666 0.0163188 -0.00411237 9.57629 0.862961 -2.86597 81 2 H 17.5086 8.85862 6.4485 0.000892967 0.00958421 -0.00106215 2.56463 0.0496467 -2.25747 82 1 O 9.6701 14.1386 23.8299 0.00486153 -0.00263164 0.0012379 -2.82934 8.1868 -1.12142 83 2 H 9.53721 14.7655 23.0622 0.00594359 0.00893826 0.0105403 0.101036 -2.05348 -1.50812 84 2 H 9.88437 14.6621 24.6546 0.0259165 -0.0164277 0.00448359 -0.145585 1.89247 -2.84795 85 1 O 9.83713 10.7445 5.92097 -0.00366075 7.84815e-05 -0.00180496 -1.52591 -2.32349 5.25011 86 2 H 10.5086 10.4014 5.26413 0.0115493 0.0112081 0.00803142 3.85288 0.937081 5.4814 87 2 H 9.16295 11.3088 5.44443 0.00362853 0.00267861 -0.00893268 3.11078 0.364439 -3.01659 88 1 O 17.4952 2.4863 1.52024 0.00216287 -0.00503281 0.0062711 -3.92092 -3.9188 -11.3601 89 2 H 16.7535 3.10531 1.26171 -0.0042959 -0.0183704 -0.00708801 -0.268906 1.62309 7.6007 90 2 H 17.1363 1.55786 1.61635 0.0207496 -0.0148017 -0.0189067 1.51093 2.27614 3.15307 91 1 O 21.3951 9.39525 2.5447 -0.00147865 0.000500238 0.00053276 -9.66587 -2.15941 1.63745 92 2 H 22.3489 9.09463 2.5508 0.000780032 0.00764948 -0.00822539 -0.60471 0.906358 -3.51507 93 2 H 20.8818 8.88963 3.23821 0.00487271 -0.015663 -0.00665535 0.661844 -6.94505 -5.17304 94 1 O 7.65798 11.3947 19.4995 -0.00086406 0.00548051 0.00462117 -4.00268 0.726722 -2.29314 95 2 H 7.11189 10.94 20.2031 0.000720323 0.000447828 0.00254458 1.14057 1.87576 1.99374 96 2 H 7.19426 11.3187 18.6167 0.00660581 -0.00492665 0.00163315 -2.58218 0.3074 1.54116 97 1 O 0.848836 17.0761 20.473 0.000384943 -0.000288955 0.00308946 -14.9893 7.49865 -10.9959 98 2 H 24.8046 17.1767 20.2464 0.00435209 -0.0021454 -0.0145129 0.044611 1.55948 -0.896733 99 2 H 1.37488 17.791 20.0123 0.007222 0.00138211 0.0135888 -0.808019 1.46219 1.85667 100 1 O 9.59148 16.0048 16.3013 -0.00338422 0.000461383 -8.12596e-05 6.58134 -6.81142 -4.23577 101 2 H 10.5444 16.301 16.3672 -0.00709696 0.0122532 -8.20246e-06 0.0051577 -0.630132 0.822022 102 2 H 9.5017 15.0839 16.6808 0.00767751 5.88186e-05 0.00145656 -0.331306 0.377275 0.694619 103 1 O 1.4296 10.4319 17.9858 -0.00236447 -0.00378598 0.00284401 -7.8405 -1.17094 14.0748 104 2 H 2.17991 10.8764 18.4752 -0.0174574 0.00104748 0.0215984 2.41113 1.69676 -8.18322 105 2 H 0.621182 11.02 18.0098 -0.0115196 -0.0161652 -0.00342774 2.98326 3.76454 -4.44306 106 1 O 3.28341 16.7973 23.2178 0.000938469 -0.00294921 0.000631836 -1.18113 3.44357 -0.224593 107 2 H 2.62087 16.9757 23.9454 0.00945427 0.00216872 0.00707976 -0.330005 -0.710752 -0.497535 108 2 H 2.83478 16.3052 22.4717 -0.00887003 -0.00409924 0.007341 1.71779 -2.84132 1.40073 109 1 O 19.5662 9.87105 10.4905 0.00347798 0.000943123 0.000965389 -5.97779 -6.121 -1.40028 110 2 H 19.0069 9.63847 11.2863 0.00845748 0.00742742 0.00630713 1.43352 -0.683517 0.795576 111 2 H 19.628 9.07879 9.88342 -0.000365603 -0.00393835 0.00701295 1.61933 -1.16242 1.44375 112 1 O 13.4396 13.6653 17.0138 0.00244844 0.00538376 0.00356431 6.44067 -3.56531 -1.93858 113 2 H 13.4823 12.8497 17.5909 -0.0262637 0.0149573 0.019125 -1.38041 2.47489 -1.0286 114 2 H 13.3901 14.4801 17.5914 -0.0125821 0.0156657 -0.0123448 -3.39577 0.604215 -4.07836 115 1 O 17.031 9.43027 3.63102 0.00128768 -0.00040067 -0.00594284 0.119663 4.6867 4.4773 116 2 H 17.6532 10.0494 3.15186 -0.00846076 0.026526 0.0161646 -1.59167 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0.00182076 -0.0147888 -5.55022 -8.62942 -0.605603 1482 2 H 12.1625 9.80102 22.9354 0.0136058 0.0134121 -0.0154049 -2.19802 1.93065 -1.51202 1483 1 O 10.0467 8.89871 24.4677 0.00641017 -0.00675866 -0.00239128 -9.42087 -3.39639 -4.66774 1484 2 H 10.5714 8.61903 0.347268 0.00525241 -0.000921332 0.000340054 0.574567 2.78841 -0.153766 1485 2 H 10.6602 8.984 23.6826 0.00719906 -0.0142346 -0.00253826 -1.06539 1.06342 -0.337965 1486 1 O 20.7776 21.9549 21.5534 0.0020695 -0.00149986 0.00432265 5.53797 6.42605 5.87194 1487 2 H 20.2751 21.3947 22.2119 -0.000389541 0.00936194 0.0116433 -0.238666 -2.32536 -3.06907 1488 2 H 20.1983 22.1352 20.7584 -0.00645978 0.0129032 0.0138395 4.98242 0.320416 -1.88672 1489 1 O 4.17606 21.5879 18.9835 -0.00407824 0.000470201 -0.0009564 0.889267 4.7638 -1.68109 1490 2 H 5.00132 21.3606 18.4664 -0.0120261 -0.0147839 -0.00685017 -0.73857 -1.09459 0.798571 1491 2 H 4.17426 21.0834 19.847 0.000906512 0.0131768 0.00643812 -1.23312 -0.76471 -1.41485 1492 1 O 1.72306 24.7176 0.162297 0.00484482 0.00371082 0.00368836 0.617112 -1.50787 -4.76902 1493 2 H 2.40474 25.0602 0.808849 0.00316388 0.0188348 -0.00258348 -2.15851 -5.30186 3.74322 1494 2 H 0.80603 -0.0301199 0.519858 0.00427842 -0.0243865 0.0160825 1.73486 2.19372 -3.4717 1495 1 O 12.3772 16.3702 15.7074 -0.00299194 0.00229293 -2.82256e-05 -0.251205 4.61887 -8.25073 1496 2 H 12.0704 16.8219 14.8696 0.00956901 0.0100792 -0.000372253 2.66248 0.570811 -0.708813 1497 2 H 13.0297 16.9594 16.1841 -0.0116399 -0.00134942 0.0161847 -4.90589 1.28059 3.14854 1498 1 O 3.74518 16.9944 18.3892 0.00605208 -0.00569181 0.00721181 -6.19889 0.741337 -1.57279 1499 2 H 3.28492 17.7714 18.8188 -0.0166 -0.0108242 -0.0078672 -0.86713 -3.88321 2.17001 1500 2 H 4.15433 17.2859 17.5245 -0.0229651 -0.0161604 -0.0100691 6.28185 -1.21894 6.13604 1501 1 O 10.9073 4.40939 16.0157 -0.00140404 -0.000918482 -0.00144565 -5.04189 -1.64316 -1.56983 1502 2 H 10.0917 3.98515 16.4092 -0.00172232 0.00817598 0.0075599 2.12354 1.71362 5.87975 1503 2 H 10.6675 5.30193 15.6337 0.00904586 0.0118126 0.0218374 0.990403 -1.99584 -0.18507 1504 1 O 9.6429 18.6342 19.1877 0.00113184 -0.00114041 -0.00213281 -2.21252 -0.41656 2.59934 1505 2 H 10.4017 18.1327 19.6034 -0.00419583 -0.00653923 0.000984894 0.567344 -1.03853 -2.76323 1506 2 H 8.93932 17.9885 18.8909 -0.0137255 0.00575907 0.0182414 -0.62171 2.78734 0.768949 1507 1 O 18.242 8.62689 0.0335671 9.02993e-06 -0.00322068 0.00211101 -13.9672 -3.14433 -4.68114 1508 2 H 17.5068 7.96813 0.193516 0.023269 -0.0293196 0.00140627 -0.266084 3.8624 0.761714 1509 2 H 17.9332 9.31904 24.3057 -0.0321389 -0.000568348 0.0201768 0.448708 -4.99057 -0.94166 1510 1 O 19.9035 14.3811 24.205 0.00245588 -0.0036864 -0.00397018 2.9956 -4.81781 -9.75575 1511 2 H 20.2957 13.584 24.6642 0.0128589 0.0130037 0.0159887 2.46396 3.38428 -0.300774 1512 2 H 20.5233 14.6883 23.4828 -0.00398502 -0.0167979 -0.0150614 3.24828 4.35415 5.13756 1513 1 O 23.4137 23.5769 15.4468 -0.00425562 0.00815506 -0.000320391 8.24146 -6.44507 -2.90292 1514 2 H 23.9568 24.4166 15.453 0.0195253 -0.00724962 -0.00169436 -2.41507 -0.79614 -5.19598 1515 2 H 23.2714 23.2651 16.3863 -0.00639041 0.0094666 -0.000255469 -3.45786 7.53411 1.8146 1516 1 O 12.2823 21.2139 20.7282 -0.00283265 -0.00150501 0.00227196 -7.99588 -1.72219 8.21368 1517 2 H 12.8352 20.3825 20.6715 0.011481 0.00732744 0.0136481 6.73613 5.88232 1.12994 1518 2 H 12.6899 21.925 20.1554 -0.0130374 -0.00118071 -0.00447944 -8.58563 1.6704 -2.36406 1519 1 O 23.9683 0.0981451 3.75586 -0.00132653 0.00842405 -0.00259189 10.9646 13.054 -1.58004 1520 2 H 23.3384 0.537465 3.11527 -0.00395648 -0.0163149 -0.0169282 1.25596 1.40203 2.85961 1521 2 H 24.0622 24.0554 3.52044 0.0151328 0.00439445 0.0206715 -7.65887 1.02844 4.28005 1522 1 O 11.3576 16.8518 0.387504 -0.00529312 0.0047997 0.00290084 -2.45641 1.70248 5.52157 1523 2 H 10.7873 17.1933 1.13461 0.0100318 -0.00214415 0.0177233 -1.16813 -2.77137 -0.745501 1524 2 H 12.0226 17.5524 0.128689 0.0105011 -0.00488624 0.0174267 -0.535664 -1.36645 0.577579 1525 1 O 1.81018 22.6597 18.1342 0.00606581 0.00470754 0.00168102 3.50287 -9.82491 13.2067 1526 2 H 1.76229 23.4371 18.7613 0.00888526 -0.00871907 0.0185222 -1.70657 2.26967 -4.73118 1527 2 H 2.59228 22.0848 18.375 -0.0152414 -0.0209326 0.00965429 0.981419 4.4301 -1.39535 1528 1 O 19.4836 16.3399 1.05238 -0.000397828 -0.000476198 -0.00300409 15.4564 -3.43989 -6.66666 1529 2 H 20.0162 16.0691 1.85433 0.00131741 0.014451 0.000858517 -6.63184 -3.30747 2.84235 1530 2 H 19.6312 15.6798 0.315799 -0.0281498 -0.0323098 0.0201334 -5.26716 -2.02205 7.55951 1531 1 O 19.6243 0.950196 21.9899 0.0108077 -0.0042194 -0.000962606 -8.46492 3.36499 -0.266329 1532 2 H 20.3251 0.283789 22.2446 0.0162343 -0.00208603 -0.0104393 0.0210867 3.19381 5.03659 1533 2 H 19.7172 1.17764 21.0205 0.0124288 0.0144986 0.0036276 4.52372 -0.18525 1.31736 1534 1 O 17.9557 16.807 20.9114 -0.00112318 0.00107927 -0.0097318 -7.27996 7.1579 4.09938 1535 2 H 17.8749 16.0764 21.5894 0.00831803 0.00444938 -0.00503875 2.35419 -0.751384 -1.15343 1536 2 H 17.336 16.6236 20.1482 0.00762018 -0.0162874 -0.0125671 6.01663 -3.62364 -2.77926 ITEM: TIMESTEP 50028 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0456898 24.8801 -0.0456898 24.8801 -0.0456898 24.8801 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3778 23.2497 20.8521 -0.00381803 -0.00362157 0.00169531 -5.18948 -1.81 4.42377 2 2 H 18.1937 22.9016 20.3903 0.00208645 -0.00821745 0.015666 -0.558584 4.0169 -1.90706 3 2 H 17.4614 23.0969 21.8369 -0.0159873 0.00720593 0.00437187 3.32234 0.406964 -0.628854 4 1 O 2.28494 19.0624 19.4992 -0.0045805 0.00196383 -0.00103086 -3.94251 3.14786 -4.39602 5 2 H 2.28066 19.522 18.611 -0.005172 0.000487215 -0.00174264 5.76074 0.0989279 -0.33325 6 2 H 2.11809 19.7329 20.2222 -0.00336997 0.00323528 -0.00199481 5.36037 1.9625 -0.651343 7 1 O 4.1764 3.1316 0.874998 -0.00065933 -0.000191471 0.00151036 7.54128 -6.29748 -2.92284 8 2 H 3.93479 2.16122 0.883876 0.0243708 -0.00657382 -0.0144669 -5.32225 3.39095 3.79514 9 2 H 3.73461 3.578 0.0967665 -0.00830293 0.000184526 0.00613485 -3.72198 0.540659 3.00084 10 1 O 6.71724 23.2179 24.8928 0.00185158 -0.00381004 0.00219441 3.58574 1.99385 1.25316 11 2 H 6.75489 22.3532 0.468024 0.00933543 0.00995511 0.0253589 0.384918 -0.946294 -5.57104 12 2 H 7.61021 23.405 24.4833 -0.00651076 -0.0189253 -0.0227412 -3.10463 -4.38393 -3.79355 13 1 O 7.67122 2.54406 4.37591 -2.00996e-05 -0.000951363 -0.00306699 -9.89586 9.67129 9.44384 14 2 H 8.62038 2.22942 4.36186 -0.00283268 -0.0087726 -0.0131159 -2.24568 -2.559 -7.55806 15 2 H 7.2219 2.21101 5.20494 0.00471099 -0.00105814 -0.000603368 2.93511 -5.02958 0.157556 16 1 O 17.5132 14.9691 22.9259 -0.00101983 0.00263776 0.00113257 4.33089 -5.08321 -7.18557 17 2 H 18.3937 14.7716 23.3569 -0.00227131 0.00132617 0.00298108 -1.27402 -0.183937 2.7051 18 2 H 17.3235 14.2817 22.2248 0.010204 0.0161895 -0.0151158 3.06564 0.760058 -0.280132 19 1 O 14.4097 22.7336 23.1823 -0.0035964 -0.00616526 -0.000797522 -14.7023 -6.24926 -10.3314 20 2 H 14.8247 21.8769 23.4888 0.0123926 0.000740286 -0.00332307 1.26716 3.14881 3.79953 21 2 H 13.8286 22.5569 22.3878 0.0214238 -0.0102082 -0.018126 1.88984 -2.57818 0.648481 22 1 O 16.7737 1.60493 22.2891 -0.00915698 0.0064662 0.00358102 9.62511 0.567397 -11.0835 23 2 H 16.321 1.5025 21.4033 -0.00792199 0.00917085 0.00268857 1.87912 1.36191 -1.46376 24 2 H 17.752 1.42476 22.1862 -0.0122747 -0.0129201 0.00829283 -0.101205 1.05928 0.43286 25 1 O 1.24393 3.56035 0.0912158 -0.00259471 0.00222471 -1.43619e-05 13.0255 1.02707 1.27321 26 2 H 0.774036 3.04512 24.3002 -0.0239974 0.00453104 0.012482 -6.43593 3.98235 4.13013 27 2 H 1.3245 4.51812 24.7408 -0.00899204 0.00264183 -0.000271147 0.291747 0.986632 3.52439 28 1 O 6.2894 14.0433 3.99884 -0.0039305 -0.00190034 -0.00125224 0.430914 3.42057 -18.6864 29 2 H 6.97919 13.7921 3.31976 0.00767701 -0.00681824 0.0124209 0.485093 3.95175 -0.850126 30 2 H 5.90371 14.9365 3.76744 0.026011 0.012848 0.00599546 0.00238109 -0.989383 6.4298 31 1 O 8.67612 1.42786 21.5015 0.0026304 -0.00522481 0.00290843 4.21898 -8.00972 10.672 32 2 H 8.6605 1.00538 20.5952 -0.00166294 -0.0189601 0.00939037 10.5191 8.55023 -3.02882 33 2 H 7.73869 1.562 21.8229 0.00457474 -0.0266273 0.0174611 -0.918088 -0.117203 -8.04816 34 1 O 8.05363 8.64612 6.28141 -0.00115761 0.00509931 -0.000761803 -4.7306 -1.54284 -5.97836 35 2 H 8.90551 9.16893 6.31417 -0.00222686 0.00779052 -0.0171479 -1.24353 0.0741838 0.787808 36 2 H 7.31834 9.22837 5.93437 -0.00818034 0.000767759 0.00700834 -1.41678 1.7934 6.10129 37 1 O 7.29963 9.10378 23.7517 0.00522629 -0.000149357 0.00161025 8.79892 -17.7547 15.0648 38 2 H 6.79277 8.7958 24.5569 -0.00151483 0.0414125 0.0131893 2.08954 1.96561 -2.6264 39 2 H 8.28135 9.03763 23.9304 0.00369692 0.00337208 0.0110576 0.699331 3.22776 0.290294 40 1 O 17.307 0.585977 15.4344 -0.00177129 -0.00441472 -0.00135148 -5.04782 -5.18788 11.4354 41 2 H 17.7396 0.100491 14.6746 0.00159343 -0.00228137 -0.000738847 -0.939281 3.91899 -2.27747 42 2 H 17.9347 0.614291 16.2124 -0.00455696 -0.00496447 0.000863429 3.29423 2.22967 -2.34388 43 1 O 19.7645 1.75868 2.91381 0.0016295 0.00167904 -0.00257886 7.18269 4.00223 2.26803 44 2 H 18.9749 1.96616 2.33617 -0.00478595 0.00865405 0.00879161 -1.12879 0.996286 3.50593 45 2 H 19.8354 0.768966 3.03844 -1.61673e-05 0.000536386 -0.0110905 0.206071 0.280709 -1.05258 46 1 O 23.8507 1.34889 6.10099 0.00112395 -0.0117145 -0.00635712 -3.51945 -2.52671 -4.83391 47 2 H 23.9886 0.805257 5.27301 -0.0309292 -0.0223716 -0.00461871 -4.18425 2.8632 0.395699 48 2 H 22.9107 1.68926 6.1236 0.00411069 -0.00556937 0.0221028 3.07446 2.58487 3.5439 49 1 O 22.3473 8.76165 12.4037 -0.00519571 1.96996e-05 0.00144794 7.41825 7.12808 7.38625 50 2 H 22.1985 7.77282 12.391 -0.00654546 0.000507337 -0.0160061 2.97791 0.884245 -3.63237 51 2 H 21.7223 9.18438 13.06 -0.00899264 -0.00997397 0.00418736 -8.43774 -2.47735 -6.61541 52 1 O 2.49055 3.97887 22.1016 -0.00244859 0.00453218 -0.00313173 6.50122 -1.18219 5.97654 53 2 H 2.34249 3.0681 22.4872 -0.00852299 0.00432131 -0.00608648 -1.88903 0.072332 -0.473263 54 2 H 2.79121 3.89381 21.1516 0.00779161 0.00528883 8.652e-05 -0.327653 -0.1935 0.458499 55 1 O 5.09096 9.24204 4.28935 0.00573964 -0.00457519 -0.00665 3.52016 -0.559525 -10.5497 56 2 H 5.89867 9.74571 3.98271 0.00464204 0.0106862 0.0157358 -0.754177 0.38189 3.2659 57 2 H 4.54502 8.97269 3.49595 0.000991645 0.0384285 -0.0179106 1.15415 2.67094 3.86084 58 1 O 11.3494 10.5959 8.78487 0.00122671 -0.00826515 -0.00305823 -3.65725 9.88733 -15.0073 59 2 H 10.9648 9.8906 9.38041 -0.0226079 0.013883 0.00780812 9.96051 -1.44557 -1.61008 60 2 H 10.8484 10.6111 7.91952 -0.00120725 -0.00160825 -0.00148673 -1.02151 -3.44116 -0.397907 61 1 O 6.36597 13.8849 20.3091 -0.000370997 0.00210902 -0.000250975 3.25477 -6.53765 -0.0497612 62 2 H 6.40237 13.8044 21.3052 0.00110724 -0.0215467 -0.00224869 -0.959625 2.3318 -1.11855 63 2 H 6.80798 13.0897 19.894 -0.0346296 -0.00656329 -0.0200325 -0.400122 3.38109 1.63453 64 1 O 20.0977 23.9778 3.38455 -0.00957651 -0.00264485 0.00231428 -2.62667 1.78749 -11.8723 65 2 H 19.9435 23.9555 4.37239 -0.0166566 -0.00257139 0.00117009 2.47938 2.79469 -0.412261 66 2 H 19.2764 23.6583 2.91174 -0.00502206 -0.00572753 -0.00342496 -0.590544 -3.05132 2.47643 67 1 O 20.8048 8.40624 24.8399 -0.00115493 0.000934024 0.00606386 12.9491 -5.85315 1.1998 68 2 H 21.2138 8.67044 0.787576 -0.00685992 0.00210602 0.00832719 -0.990509 1.4541 0.249809 69 2 H 19.8329 8.21146 0.0465511 -0.00565385 0.0175 -0.00324729 -0.728863 9.44734 -3.92924 70 1 O 4.4556 5.19198 2.62541 0.00127287 0.00385822 -0.000118692 4.25171 4.83556 2.77887 71 2 H 3.61476 5.70339 2.44787 0.00504706 0.0090595 -0.00277268 -0.361346 -0.466916 1.64882 72 2 H 4.53737 4.44538 1.9651 -0.00258679 0.00181013 0.0017945 -3.08302 -2.88756 3.4733 73 1 O 23.9313 8.80923 2.38727 -0.0015004 0.000720448 0.00206132 9.37782 -1.89346 6.44024 74 2 H 24.2583 7.95034 2.78158 0.0235946 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-0.0180869 0.0142231 -0.0134721 4.71761 -4.14978 3.56431 1464 2 H 14.909 8.37337 1.26836 0.0057765 0.000433593 0.0263843 -1.36368 -0.0745555 -0.880327 1465 1 O 23.3855 8.86466 20.1283 0.0042802 0.00459406 0.000435156 6.45637 1.09798 -7.65225 1466 2 H 22.4297 8.63614 20.3133 0.00426045 0.000598779 -0.00480014 0.685913 3.189 4.17472 1467 2 H 23.9103 8.02331 19.9985 0.00929619 0.00671997 0.00733967 -1.12854 -1.81545 7.09132 1468 1 O 3.43257 0.402397 2.14466 0.00425307 0.000707447 0.00725762 -0.266488 3.85445 -1.64133 1469 2 H 2.87876 0.480322 2.97371 0.0157662 0.0132032 0.0137041 4.27763 0.487166 1.76733 1470 2 H 4.35684 0.107874 2.38768 0.0010021 -0.0180679 -0.00337672 -0.832442 -1.39242 -3.75332 1471 1 O 21.571 23.1925 12.87 -0.00461165 0.0013468 0.00461244 11.7584 -0.409655 9.53836 1472 2 H 22.2023 23.3097 12.1034 -0.00499769 -0.00112706 0.00397204 -0.465605 3.51467 0.185438 1473 2 H 22.0768 23.2528 13.7306 -0.0051943 0.0101502 0.00427848 0.806323 3.55712 0.0793689 1474 1 O 11.0473 17.2844 4.60145 -0.0020837 -0.000174712 0.00258499 -1.89137 -0.550945 8.71654 1475 2 H 11.0974 16.4086 5.08151 -0.0223473 0.00129095 0.00730623 2.58037 0.891648 -0.24929 1476 2 H 10.1338 17.3987 4.21084 0.00112586 0.0180574 0.000502543 0.32928 -2.38344 0.982122 1477 1 O 9.41133 16.2012 21.5701 -0.00384326 0.00524311 0.00548751 -5.29333 0.345753 2.84918 1478 2 H 10.3274 16.2924 21.1795 -0.00382415 7.47852e-05 0.00444572 -0.700737 -2.04335 -0.96438 1479 2 H 8.73048 16.2566 20.8397 -0.00407002 0.00329674 0.00561301 -1.04369 -1.48322 0.754724 1480 1 O 11.7013 9.4294 22.1286 -4.46324e-05 -0.00165962 -0.000654721 12.8603 -12.751 -3.11154 1481 2 H 11.046 10.0971 21.7751 0.00760029 -0.00167658 -0.0147721 -6.24398 -8.22201 0.684762 1482 2 H 12.1756 9.81471 22.9202 0.0125246 0.0140485 -0.0158854 -3.01059 1.13652 -0.804202 1483 1 O 10.0529 8.89175 24.4659 0.00616233 -0.00684415 -0.00251382 -9.52755 -3.14917 -4.70659 1484 2 H 10.5766 8.61851 0.347014 0.0055039 0.000211225 0.000242588 0.637547 2.66863 -0.31584 1485 2 H 10.6671 8.96982 23.6805 0.00674786 -0.013735 -0.00268726 -1.10821 1.34307 -0.380174 1486 1 O 20.7802 21.954 21.5582 0.00221675 -0.00131236 0.00447313 5.72609 7.91254 5.6412 1487 2 H 20.275 21.404 22.2233 -0.000450785 0.00828584 0.0103336 -0.0564563 -2.85909 -3.24114 1488 2 H 20.1932 22.1486 20.7723 -0.00443065 0.0128638 0.0129882 4.79431 -0.509408 -2.21471 1489 1 O 4.17161 21.5889 18.9828 -0.00405103 0.000586689 -0.00099429 1.18692 4.14565 -1.21772 1490 2 H 4.98879 21.3461 18.46 -0.0123412 -0.015214 -0.00652019 -0.780263 -0.978677 0.790934 1491 2 H 4.17452 21.0969 19.8535 0.000404814 0.0128227 0.00586142 -1.1842 -0.94068 -1.36347 1492 1 O 1.72742 24.7219 0.165353 0.00485869 0.00366938 0.00356611 0.448424 -1.65754 -4.57626 1493 2 H 2.40699 25.0785 0.806501 0.00237791 0.0165432 -0.00100697 -1.62842 -5.73865 3.85284 1494 2 H 0.810127 -0.0546314 0.534666 0.00492171 -0.0233651 0.0145924 1.36506 2.72647 -3.70704 1495 1 O 12.3742 16.3727 15.7074 -0.00298845 0.00241794 -0.000239716 0.514712 4.94449 -7.92395 1496 2 H 12.0805 16.8323 14.8692 0.0106118 0.0102809 -0.000632093 2.36256 0.401904 -0.543225 1497 2 H 13.0171 16.9585 16.2011 -0.0137238 -0.000783355 0.0174031 -5.13591 1.44682 2.72332 1498 1 O 3.75075 16.989 18.3967 0.00585314 -0.00569156 0.00717204 -9.00988 -0.727889 -1.46158 1499 2 H 3.26771 17.76 18.8117 -0.0166854 -0.0122986 -0.0068727 0.454721 -3.22168 2.62133 1500 2 H 4.13228 17.2697 17.5159 -0.0200831 -0.0164062 -0.00750041 7.60313 0.0335642 6.24013 1501 1 O 10.9058 4.40807 16.0144 -0.00153995 -0.000952369 -0.00147911 -5.35399 -0.949488 -0.990656 1502 2 H 10.0903 3.99329 16.4182 -0.000756258 0.00879117 0.0099609 2.53122 1.25116 5.68971 1503 2 H 10.6766 5.31299 15.6556 0.00941347 0.0109393 0.0216259 0.781503 -2.21104 -0.832193 1504 1 O 9.64388 18.6334 19.1859 0.00106902 -0.00115004 -0.00206654 -2.59044 -0.321195 2.46668 1505 2 H 10.3975 18.1262 19.6041 -0.00397284 -0.00696527 -0.000138129 0.506833 -1.01477 -2.64787 1506 2 H 8.92531 17.9951 18.9096 -0.0139215 0.00688613 0.0185429 -0.323639 2.64368 0.684997 1507 1 O 18.2421 8.62345 0.0350401 -0.000358058 -0.00330791 0.00199495 -14.1075 -3.53019 -4.19268 1508 2 H 17.5302 7.93941 0.194511 0.0229921 -0.0276389 0.00172954 -1.06662 4.23369 0.796023 1509 2 H 17.9015 9.3173 24.3263 -0.0317346 -0.00258004 0.0196704 1.49681 -4.70258 -1.49676 1510 1 O 19.9063 14.3775 24.2014 0.00252538 -0.00382456 -0.00420657 2.32234 -5.75231 -8.32737 1511 2 H 20.3094 13.5978 24.6807 0.0138189 0.0143558 0.0157464 2.16239 3.13138 -0.865458 1512 2 H 20.5204 14.6725 23.4693 -0.00261399 -0.0147701 -0.0129048 3.35764 5.4154 5.25278 1513 1 O 23.4101 23.5855 15.4466 -0.00403459 0.00797794 -0.000401582 8.65826 -7.09222 -3.30688 1514 2 H 23.9764 24.4097 15.4504 0.0183887 -0.00744883 -0.00375438 -3.05997 -0.164208 -4.73009 1515 2 H 23.2648 23.2766 16.3866 -0.00784192 0.0126743 0.000493485 -3.5365 7.92235 1.79413 1516 1 O 12.2793 21.2128 20.731 -0.00303983 -0.00154959 0.00248402 -7.85245 -1.68846 8.007 1517 2 H 12.8481 20.3914 20.6857 0.0142011 0.00985601 0.0140473 6.37131 6.30183 0.794455 1518 2 H 12.6751 21.9246 20.1508 -0.0165869 -0.000567666 -0.00542782 -8.51797 1.28343 -2.20592 1519 1 O 23.9676 0.106166 3.75284 -0.00103988 0.00873488 -0.00262752 10.9569 10.7269 -1.14793 1520 2 H 23.3352 0.520887 3.09851 -0.00338476 -0.0154875 -0.0156743 1.49856 2.58376 3.18118 1521 2 H 24.0763 24.0605 3.54158 0.0118675 0.00482222 0.0221735 -8.07349 1.03302 2.95833 1522 1 O 11.3522 16.8568 0.389916 -0.00534038 0.0048264 0.00305073 -1.1638 0.344594 5.94537 1523 2 H 10.797 17.1908 1.15165 0.00938229 -0.00321239 0.0172584 -1.96086 -2.37597 -1.49366 1524 2 H 12.0329 17.5475 0.145663 0.0101761 -0.00539158 0.0175785 -1.02974 -1.06883 0.154945 1525 1 O 1.81579 22.6647 18.1363 0.00613465 0.00443699 0.00202106 1.76889 -10.862 12.8016 1526 2 H 1.77033 23.4294 18.7792 0.00825338 -0.00766177 0.016534 -1.33746 2.82424 -4.84759 1527 2 H 2.57679 22.0653 18.3846 -0.0145451 -0.0189061 0.00903839 2.37251 5.33312 -1.57164 1528 1 O 19.4837 16.3395 1.04876 -2.31799e-06 -0.000602597 -0.0031772 14.7916 -6.22758 -6.57635 1529 2 H 20.0165 16.083 1.85529 -0.00138753 0.0131256 0.00205095 -6.40157 -3.07808 2.9033 1530 2 H 19.6023 15.6472 0.336938 -0.0301072 -0.0325823 0.0230617 -4.1663 0.706793 6.55172 1531 1 O 19.6353 0.945487 21.9894 0.0105844 -0.00412981 -0.000972566 -8.60347 3.4827 -0.496398 1532 2 H 20.3417 0.2818 22.2356 0.0162557 -0.00075426 -0.00830192 0.082906 3.22302 5.26125 1533 2 H 19.7309 1.19158 21.0248 0.0142157 0.0143424 0.00414811 4.08713 -0.5668 1.19092 1534 1 O 17.9547 16.8084 20.9021 -0.00131207 0.0012624 -0.00962415 -7.16769 6.84902 4.12382 1535 2 H 17.8839 16.0808 21.5846 0.00927377 0.00416572 -0.00550171 2.25147 -0.615122 -1.07763 1536 2 H 17.3451 16.6068 20.1354 0.0101196 -0.017648 -0.0136418 6.02711 -2.93332 -2.39969 ITEM: TIMESTEP 50029 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0463276 24.8807 -0.0463276 24.8807 -0.0463276 24.8807 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3742 23.2466 20.8543 -0.00395554 -0.00366667 0.00181415 -5.33317 -1.64423 4.66743 2 2 H 18.196 22.8947 20.406 0.00185352 -0.00652097 0.0147912 -0.563557 4.15662 -2.30656 3 2 H 17.4464 23.1047 21.8416 -0.014551 0.00733304 0.00412835 3.59662 0.206244 -0.544055 4 1 O 2.27979 19.0648 19.4985 -0.00468497 0.00203927 -0.00114576 -4.05447 2.62513 -4.39318 5 2 H 2.27616 19.5228 18.6095 -0.00276372 0.000538214 -0.00186924 5.84284 0.146852 -0.276937 6 2 H 2.1153 19.737 20.2204 -0.00115933 0.00401055 -0.00225215 5.29108 1.77339 -0.588846 7 1 O 4.17542 3.13085 0.875879 -0.000454541 -0.000346407 0.00143586 8.11988 -5.55234 -2.77315 8 2 H 3.95762 2.15482 0.869606 0.0220323 -0.00526898 -0.0128652 -5.9432 2.89565 3.92139 9 2 H 3.72509 3.57784 0.102894 -0.00981232 0.000355555 0.007372 -3.55171 0.283446 2.96085 10 1 O 6.71885 23.2147 24.8956 0.00195696 -0.00375778 0.00222088 4.4769 1.99678 0.775058 11 2 H 6.76401 22.3635 0.491615 0.00945401 0.00935548 0.0228832 0.187362 -1.94199 -6.35548 12 2 H 7.60281 23.3857 24.4603 -0.00788268 -0.0206931 -0.0242116 -3.5065 -4.13601 -3.29392 13 1 O 7.67083 2.54273 4.37256 -0.000277642 -0.000707816 -0.00281628 -9.80096 8.95361 9.72554 14 2 H 8.61689 2.2196 4.34676 -0.00381056 -0.00974012 -0.0162309 -2.46638 -2.10377 -7.45221 15 2 H 7.22695 2.20839 5.204 0.0059371 -0.00310228 -0.000528657 2.97321 -4.82002 0.202372 16 1 O 17.5125 14.9718 22.9275 -0.00089706 0.00251211 0.00093577 5.05662 -4.52249 -7.86403 17 2 H 18.3914 14.773 23.361 -0.00279974 0.00122073 0.00408185 -1.27237 -0.324 2.59917 18 2 H 17.3346 14.2981 22.2101 0.0114223 0.0164396 -0.0151228 2.80541 0.446406 0.244852 19 1 O 14.406 22.7279 23.1819 -0.003967 -0.00631142 -0.00107099 -13.6468 -4.93845 -10.5848 20 2 H 14.8374 21.8788 23.4868 0.0127813 0.0020423 -0.001703 0.606905 3.1249 4.0063 21 2 H 13.8505 22.5467 22.3703 0.0221465 -0.0112223 -0.0177754 1.5946 -2.30951 1.03869 22 1 O 16.7649 1.61085 22.293 -0.00890046 0.0064733 0.00328632 9.97882 -0.0142003 -11.4497 23 2 H 16.3136 1.51139 21.4062 -0.00712277 0.0097924 0.00206676 1.97104 1.63389 -1.53208 24 2 H 17.74 1.41149 22.1951 -0.0122714 -0.0123144 0.00840651 0.116049 1.85816 0.115706 25 1 O 1.24093 3.56214 0.0905872 -0.00228302 0.00225067 6.04178e-06 10.808 0.961902 0.287232 26 2 H 0.748106 3.05 24.3141 -0.0263579 0.00615093 0.0141617 -4.94009 3.82341 3.96437 27 2 H 1.315 4.52056 24.7419 -0.0087958 0.00304607 0.00120231 0.652908 0.961423 3.57531 28 1 O 6.28516 14.0416 3.99691 -0.00390087 -0.00180135 -0.00172677 1.82907 4.14722 -17.6075 29 2 H 6.98669 13.7861 3.33154 0.00781139 -0.00524867 0.0120154 0.163188 3.61042 -1.10262 30 2 H 5.92939 14.9493 3.77433 0.0257165 0.0122682 0.0085283 -1.41869 -1.80276 5.77506 31 1 O 8.67861 1.42197 21.505 0.00275115 -0.00544968 0.00320661 5.01988 -9.19698 12.1372 32 2 H 8.66083 0.987606 20.6044 0.00255984 -0.0153239 0.00799988 9.82781 8.96841 -3.67016 33 2 H 7.74283 1.53479 21.8392 0.0040793 -0.0264966 0.0139675 -1.46866 0.744319 -8.78391 34 1 O 8.05219 8.65101 6.28026 -0.00128266 0.00505318 -0.000926155 -4.83489 -1.97775 -6.59246 35 2 H 8.90284 9.17657 6.29688 -0.00276372 0.0078664 -0.0167493 -1.3435 0.292194 1.13118 36 2 H 7.30961 9.22934 5.94231 -0.00874103 0.0015222 0.00960913 -1.28567 1.8419 6.43107 37 1 O 7.30471 9.10323 23.7541 0.00545104 -0.000587681 0.00201822 8.39759 -15.7685 16.1397 38 2 H 6.7914 8.83743 24.5702 -0.000625966 0.0419433 0.0119845 2.19322 0.596113 -3.17751 39 2 H 8.28498 9.0415 23.9421 0.0039987 0.0045869 0.0110242 0.755123 2.62606 -0.450119 40 1 O 17.3054 0.580889 15.4333 -0.00189895 -0.00455217 -0.0010522 -4.71777 -5.33148 11.4517 41 2 H 17.7413 0.0983929 14.6735 0.00123779 -0.000601955 -0.00169189 -0.774182 4.17288 -2.31473 42 2 H 17.9311 0.609185 16.213 -0.00320966 -0.0040609 -7.93109e-05 3.19715 2.12359 -2.19854 43 1 O 19.7666 1.75986 2.91078 0.00181497 0.00178502 -0.00251907 7.0045 4.10575 2.30019 44 2 H 18.9702 1.97448 2.34518 -0.00520868 0.00902859 0.010225 -0.908565 0.809243 3.40167 45 2 H 19.8358 0.768964 3.02665 4.72799e-05 0.000666523 -0.0114648 0.0996418 0.3464 -0.751785 46 1 O 23.8524 1.33657 6.09425 0.00101557 -0.0117751 -0.00646002 -4.76755 -2.12596 -3.04577 47 2 H 23.9574 0.782885 5.26811 -0.0324427 -0.0209331 -0.00450056 -3.11147 4.06577 0.173111 48 2 H 22.9159 1.68368 6.14611 0.00542696 -0.00454598 0.0233897 3.26826 2.34573 2.65915 49 1 O 22.3427 8.76158 12.4053 -0.00500166 0.000201219 0.00163679 7.41434 6.75453 7.05908 50 2 H 22.193 7.77328 12.3742 -0.00525635 0.000900259 -0.017373 3.23289 1.00906 -2.9555 51 2 H 21.712 9.17372 13.0628 -0.012409 -0.0108721 0.00136963 -8.02455 -1.85097 -6.96116 52 1 O 2.48768 3.98295 22.099 -0.00227467 0.00450381 -0.00297254 6.79618 -0.979978 6.19293 53 2 H 2.33306 3.07196 22.4815 -0.00933972 0.00438985 -0.00623866 -2.04717 0.258315 -0.260639 54 2 H 2.79844 3.89863 21.1522 0.00760546 0.00514013 0.00026302 -0.568501 -0.52249 0.391957 55 1 O 5.09637 9.2373 4.28214 0.00582131 -0.0045545 -0.00691996 2.73466 2.13465 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-2.58033 1446 2 H 3.63623 15.2746 1.98489 0.0106428 0.0108585 -0.0163309 1.57439 2.08034 0.582192 1447 1 O 5.9995 19.0372 24.282 -0.00600201 -0.001692 -0.00183119 3.52571 5.49155 6.18759 1448 2 H 5.31707 19.2023 23.5698 0.0109776 -0.00194067 -0.0180738 2.52548 -3.96975 -0.930826 1449 2 H 6.90843 18.9884 23.8677 0.00507089 0.00972982 0.0212631 -0.537614 -1.08336 3.49458 1450 1 O 9.63517 17.6522 11.6555 0.000727121 -0.00728467 0.00390242 6.19545 -3.33419 6.36808 1451 2 H 8.86583 17.9141 12.2382 0.00257948 0.00915496 -0.0011113 0.97874 -2.23319 0.831956 1452 2 H 9.66221 18.247 10.8519 0.00737227 -0.0200897 -0.00529564 -2.09797 -0.371402 1.09038 1453 1 O 6.58355 8.4682 1.64723 0.00430056 0.00407306 0.00363068 -2.64419 -4.39786 -10.4504 1454 2 H 6.57654 7.69751 2.28448 0.00946515 0.00171889 0.000767351 1.21427 2.95924 3.09635 1455 2 H 7.41372 9.00818 1.78632 0.00586869 0.00296068 -0.00173602 -3.97001 5.14721 0.308271 1456 1 O 16.647 13.9656 20.3737 0.000879806 -0.000622094 0.00134794 -2.47711 3.13035 7.32614 1457 2 H 17.0646 13.061 20.4607 -0.00135242 -0.00152484 0.00211598 -1.50734 -0.944754 -5.2751 1458 2 H 15.7724 13.9769 20.8585 0.0135555 0.00988653 0.0239247 -0.464826 -2.26198 -3.94642 1459 1 O 20.7831 14.1972 16.8332 0.000489999 -0.00141915 -0.00557101 -13.0143 3.44512 -7.1692 1460 2 H 20.2832 14.0571 17.6879 0.0179424 -0.00658475 0.00369128 6.02248 -6.44947 1.25746 1461 2 H 21.4378 14.9443 16.9486 -0.0030907 0.00344578 -0.0169663 6.60531 -7.5545 4.04283 1462 1 O 13.9772 8.57869 1.57539 -0.000826946 -8.97571e-05 0.00606434 5.30344 24.9564 -6.19171 1463 2 H 13.9738 9.39404 2.15443 -0.0160427 0.0125362 -0.0118056 5.13023 -3.9771 4.46408 1464 2 H 14.9147 8.37358 1.29399 0.00517766 0.000364421 0.0258856 -1.52117 -0.258698 -1.52001 1465 1 O 23.3904 8.86909 20.129 0.00445277 0.00461194 0.000240809 6.74907 0.276052 -7.2107 1466 2 H 22.4346 8.63721 20.3098 0.00452765 0.00195132 -0.00301827 0.602031 3.32816 4.41057 1467 2 H 23.9199 8.02943 20.0077 0.00875971 0.00597062 0.0101312 -1.45549 -1.79457 6.36036 1468 1 O 3.43636 0.40254 2.15137 0.00424909 0.000807525 0.0072112 -0.0312037 3.80064 -1.89789 1469 2 H 2.89493 0.493016 2.9873 0.0174804 0.0132917 0.0143566 3.98365 -0.0596285 1.3779 1470 2 H 4.35726 0.0888872 2.38301 0.000622665 -0.0185526 -0.00485612 -0.995726 -0.944786 -3.37537 1471 1 O 21.567 23.1944 12.8748 -0.00429555 0.00133718 0.00486477 12.4095 -0.324179 9.76682 1472 2 H 22.1977 23.3099 12.1073 -0.00519176 0.000314251 0.00403746 -0.470003 3.43004 0.130151 1473 2 H 22.0723 23.2642 13.735 -0.00486533 0.0116121 0.00429912 0.778251 3.48802 0.0205026 1474 1 O 11.0452 17.2845 4.60375 -0.00214135 -0.000177206 0.00280637 -2.52101 0.359929 8.21812 1475 2 H 11.0756 16.4102 5.08839 -0.0211461 0.00163015 0.00718655 3.20544 0.742875 -0.326696 1476 2 H 10.1349 17.4165 4.21112 0.00122006 0.0169181 0.000856978 0.124741 -3.10459 0.72574 1477 1 O 9.40727 16.2067 21.5761 -0.00397397 0.00525458 0.00555932 -4.70944 0.539612 2.65164 1478 2 H 10.3233 16.2923 21.1842 -0.00410232 -0.000746259 0.00408027 -0.639966 -1.91276 -0.796085 1479 2 H 8.72601 16.2598 20.8459 -0.0044759 0.00264849 0.00590627 -0.912382 -1.63999 0.658902 1480 1 O 11.7014 9.42742 22.1284 0.000285702 -0.00199075 -0.000762296 12.4035 -12.5771 -5.11681 1481 2 H 11.0523 10.0936 21.761 0.0049211 -0.00496392 -0.014234 -6.6647 -7.61789 1.90665 1482 2 H 12.1875 9.82886 22.9047 0.011139 0.0143748 -0.016076 -3.66479 0.437438 -0.115775 1483 1 O 10.0588 8.88468 24.4639 0.00591234 -0.00692237 -0.00263719 -9.58189 -2.84355 -4.73284 1484 2 H 10.5822 8.61908 0.346573 0.00577416 0.00128596 7.87486e-05 0.665237 2.50993 -0.473583 1485 2 H 10.6735 8.95619 23.6783 0.00628073 -0.0131252 -0.00285429 -1.14192 1.59373 -0.424879 1486 1 O 20.7829 21.9532 21.5632 0.00236964 -0.00108763 0.00461667 5.97023 9.2721 5.34383 1487 2 H 20.275 21.4121 22.2335 -0.000442822 0.00700853 0.00896318 0.0947792 -3.29468 -3.36089 1488 2 H 20.1902 22.1619 20.7852 -0.00250017 0.0124949 0.0120147 4.50707 -1.26685 -2.47461 1489 1 O 4.16715 21.59 18.9821 -0.00401596 0.000686284 -0.00102048 1.48942 3.47229 -0.787045 1490 2 H 4.97591 21.3311 18.4539 -0.0126693 -0.0155872 -0.00619373 -0.802014 -0.821271 0.781428 1491 2 H 4.17426 21.1099 19.8594 -6.61412e-05 0.0124081 0.00531251 -1.08501 -1.05557 -1.28082 1492 1 O 1.73174 24.7262 0.168232 0.00486873 0.00362256 0.00345012 0.326982 -1.91767 -4.28958 1493 2 H 2.40852 25.0945 0.8057 0.00180661 0.0141031 0.000590648 -1.12408 -6.01727 3.84504 1494 2 H 0.814738 -0.0780693 0.547881 0.00540656 -0.0221355 0.0130185 0.971608 3.19592 -3.87521 1495 1 O 12.3712 16.3754 15.7073 -0.00296484 0.00255184 -0.000440941 1.28618 5.29998 -7.46608 1496 2 H 12.0916 16.8429 14.8686 0.0115194 0.0104079 -0.000825522 2.01209 0.210668 -0.388855 1497 2 H 13.0023 16.9583 16.2193 -0.0158903 -0.000150446 0.0184243 -5.30455 1.60271 2.19902 1498 1 O 3.75604 16.9835 18.4041 0.00558567 -0.00573268 0.00713785 -11.4366 -2.42595 -1.14167 1499 2 H 3.25065 17.7473 18.8057 -0.0162525 -0.0134618 -0.00572973 1.62972 -2.38433 2.88528 1500 2 H 4.11336 17.2536 17.51 -0.0167181 -0.0161212 -0.00492737 8.60892 1.33791 6.15708 1501 1 O 10.9041 4.4067 16.0131 -0.0016825 -0.000968727 -0.00149442 -5.5502 -0.303063 -0.182421 1502 2 H 10.09 4.00191 16.4295 0.000367468 0.00921067 0.0122465 2.88327 0.771028 5.32433 1503 2 H 10.6861 5.32311 15.6772 0.00967798 0.00998291 0.0211308 0.493922 -2.39619 -1.55152 1504 1 O 9.64477 18.6325 19.1842 0.000996678 -0.00115745 -0.00200363 -2.94089 -0.247413 2.34185 1505 2 H 10.3935 18.1193 19.6038 -0.00377579 -0.00737451 -0.00120849 0.442253 -0.957796 -2.50957 1506 2 H 8.91114 18.0028 18.9286 -0.0139918 0.00794485 0.0188081 -0.0164944 2.45834 0.594684 1507 1 O 18.2418 8.6199 0.0363465 -0.000725056 -0.0034029 0.00189316 -13.961 -3.7399 -3.58942 1508 2 H 17.5532 7.91242 0.19578 0.0223957 -0.0258369 0.00205831 -1.80462 4.44672 0.788305 1509 2 H 17.8703 9.31358 24.3462 -0.0309141 -0.00444801 0.0189275 2.45358 -4.2983 -2.08118 1510 1 O 19.9092 14.3737 24.1977 0.00257985 -0.00398753 -0.00440647 1.84705 -6.71719 -6.96721 1511 2 H 20.3241 13.6128 24.6969 0.01464 0.0155854 0.0152809 1.79579 2.79492 -1.37628 1512 2 H 20.5189 14.659 23.4581 -0.00123338 -0.0123218 -0.0107277 3.29445 6.38002 5.23605 1513 1 O 23.4067 23.5939 15.4463 -0.00380568 0.00778476 -0.000491062 8.84247 -7.6703 -3.53712 1514 2 H 23.9947 24.4029 15.4458 0.0170117 -0.00739077 -0.00562017 -3.57319 0.443205 -4.2604 1515 2 H 23.2568 23.2915 16.3877 -0.00930608 0.0160292 0.00120847 -3.51919 8.24443 1.65103 1516 1 O 12.2762 21.2116 20.734 -0.00324194 -0.00159184 0.00269005 -7.6096 -1.54572 7.75394 1517 2 H 12.8636 20.403 20.7004 0.0167352 0.012556 0.0142972 5.84036 6.70855 0.411152 1518 2 H 12.6568 21.9248 20.1453 -0.02009 -0.000137951 -0.0063015 -8.36326 0.787057 -2.00433 1519 1 O 23.9673 0.114411 3.74976 -0.000755255 0.00898262 -0.00265129 10.8097 8.23408 -0.674101 1520 2 H 23.3327 0.505327 3.08301 -0.0027211 -0.01417 -0.0143178 1.69888 3.76291 3.35365 1521 2 H 24.0871 24.0661 3.56392 0.00848129 0.00524918 0.0231082 -8.24146 1.02472 1.54747 1522 1 O 11.3468 16.8619 0.392429 -0.00535411 0.00481467 0.00320898 0.105571 -1.23425 6.16198 1523 2 H 10.8059 17.1874 1.16802 0.00841305 -0.00409011 0.0164997 -2.70844 -1.85354 -2.16047 1524 2 H 12.0429 17.5421 0.162646 0.00965226 -0.00575546 0.0175668 -1.49318 -0.685006 -0.209761 1525 1 O 1.82141 22.6695 18.1388 0.00615664 0.00414462 0.00234688 -0.0776373 -11.491 12.1201 1526 2 H 1.77776 23.4229 18.795 0.00778024 -0.00639802 0.0145184 -0.941512 3.26423 -4.86307 1527 2 H 2.56223 22.048 18.3936 -0.0132768 -0.016545 0.00837099 3.73734 6.04183 -1.6433 1528 1 O 19.4843 16.339 1.04492 0.000372157 -0.000798338 -0.00333753 13.8482 -8.74354 -5.69027 1529 2 H 20.0142 16.0957 1.8574 -0.00397936 0.0119131 0.0032413 -6.08704 -2.76275 2.83252 1530 2 H 19.5717 15.6149 0.360742 -0.0315779 -0.0317684 0.0254783 -2.92327 3.21211 5.09454 1531 1 O 19.6462 0.940815 21.9889 0.0103595 -0.00403725 -0.000987452 -8.5835 3.58931 -0.643581 1532 2 H 20.3584 0.281094 22.2289 0.0162954 0.000586863 -0.00608563 0.10988 3.23899 5.41695 1533 2 H 19.7464 1.20523 21.0296 0.0158048 0.01403 0.00461417 3.57119 -0.936812 1.05516 1534 1 O 17.9536 16.81 20.893 -0.00149796 0.00143639 -0.00951719 -7.05082 6.45946 4.0412 1535 2 H 17.8939 16.0851 21.5793 0.0101863 0.0039491 -0.00592582 2.14639 -0.428208 -0.966422 1536 2 H 17.3568 16.5887 20.1217 0.0126114 -0.0187098 -0.0145511 5.9801 -2.18428 -1.98321 ITEM: TIMESTEP 50030 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0470261 24.8814 -0.0470261 24.8814 -0.0470261 24.8814 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3704 23.2435 20.8566 -0.00409504 -0.00370824 0.001939 -5.34412 -1.54324 4.88498 2 2 H 18.198 22.8896 20.4208 0.00162241 -0.00476888 0.0137597 -0.549786 4.28488 -2.66185 3 2 H 17.4328 23.1127 21.8461 -0.0130125 0.00738223 0.00392125 3.81481 0.0317048 -0.45332 4 1 O 2.27448 19.0672 19.4977 -0.00479003 0.00210403 -0.00125973 -3.99055 2.33193 -4.32558 5 2 H 2.27404 19.5238 18.6079 -0.000343913 0.000588341 -0.0019731 5.81645 0.0947543 -0.223754 6 2 H 2.11466 19.7417 20.2185 0.000999165 0.00469538 -0.00248542 5.10929 1.52691 -0.535412 7 1 O 4.17461 3.12991 0.876632 -0.000238136 -0.000482933 0.00136581 8.42981 -4.88984 -2.58128 8 2 H 3.97794 2.14958 0.856908 0.0194647 -0.00417017 -0.0112081 -6.42556 2.39818 4.06125 9 2 H 3.71405 3.57776 0.11019 -0.0112276 0.00042852 0.0085893 -3.26917 0.0681813 2.90556 10 1 O 6.72054 23.2115 24.8985 0.00208616 -0.00370715 0.00223214 5.40768 1.86784 0.0909047 11 2 H 6.77319 22.373 0.512511 0.0094807 0.00835022 0.0201183 -0.0575151 -2.90057 -6.96381 12 2 H 7.59393 23.3648 24.4361 -0.00942167 -0.022316 -0.0254669 -3.91004 -3.68629 -2.75792 13 1 O 7.67016 2.54158 4.36942 -0.000530106 -0.000484715 -0.00255929 -9.50809 8.10768 9.9229 14 2 H 8.61235 2.20885 4.32853 -0.00488665 -0.0105052 -0.0192755 -2.71919 -1.58393 -7.22037 15 2 H 7.23322 2.20371 5.2031 0.00716502 -0.00503722 -0.00044777 2.94422 -4.50375 0.187309 16 1 O 17.5119 14.9744 22.9289 -0.000753899 0.00240243 0.000722868 5.89047 -3.86097 -8.41679 17 2 H 18.3887 14.7742 23.3663 -0.00332344 0.00105238 0.00512508 -1.2514 -0.48702 2.42807 18 2 H 17.3469 14.3147 22.1956 0.012518 0.0165516 -0.0149163 2.47575 0.0956798 0.748051 19 1 O 14.4019 22.7221 23.1813 -0.00430789 -0.0064222 -0.00135045 -12.4332 -3.54742 -10.7905 20 2 H 14.8505 21.882 23.4866 0.0128766 0.00331554 -1.2321e-05 -0.146123 3.01038 4.1399 21 2 H 13.873 22.5356 22.3533 0.0227324 -0.0121245 -0.0172654 1.2314 -2.03884 1.41673 22 1 O 16.7564 1.61672 22.2967 -0.00863665 0.00646547 0.00298267 10.1796 -0.571911 -11.7662 23 2 H 16.3071 1.52091 21.4084 -0.00628302 0.0105245 0.00141794 2.07431 1.89492 -1.59394 24 2 H 17.728 1.39895 22.2041 -0.0121691 -0.0113905 0.00838897 0.375268 2.59206 -0.199137 25 1 O 1.23816 3.5639 0.0899062 -0.00203057 0.0022771 4.22311e-06 8.49469 1.06394 -0.426311 26 2 H 0.720069 3.05642 24.3298 -0.0280652 0.00768314 0.0157394 -3.28983 3.56021 3.63966 27 2 H 1.30572 4.52336 24.7445 -0.00844553 0.0034332 0.0026736 1.03369 0.904309 3.51414 28 1 O 6.28094 14.0399 3.99448 -0.00383381 -0.00168647 -0.00216839 3.29152 4.63484 -16.1719 29 2 H 6.99423 13.7817 3.34282 0.00780869 -0.00381285 0.0114946 -0.175204 3.30723 -1.40489 30 2 H 5.95445 14.9613 3.78357 0.0248401 0.0113819 0.0107465 -2.80067 -2.46663 4.91429 31 1 O 8.68122 1.41578 21.5089 0.00289296 -0.00570448 0.00353631 5.83158 -10.3011 13.0849 32 2 H 8.66522 0.973503 20.6121 0.00647507 -0.0115342 0.00639779 9.03778 9.29007 -4.04836 33 2 H 7.74634 1.50784 21.8519 0.00337047 -0.0260171 0.0102024 -1.94627 1.56274 -9.35585 34 1 O 8.0506 8.65583 6.2789 -0.00141049 0.00499647 -0.00110574 -4.94454 -2.34837 -7.14379 35 2 H 8.8996 9.18432 6.28002 -0.00333749 0.00803233 -0.016216 -1.42154 0.508333 1.43615 36 2 H 7.30031 9.23107 5.9529 -0.00923897 0.00227783 0.0123406 -1.11475 1.79923 6.73179 37 1 O 7.30998 9.10225 23.757 0.00566447 -0.000971542 0.00244776 7.93667 -13.5904 16.7153 38 2 H 6.79091 8.8793 24.5822 0.000299269 0.0418935 0.0106006 2.26487 -0.830639 -3.48937 39 2 H 8.28891 9.04644 23.9537 0.00432059 0.00553321 0.010708 0.796406 1.93426 -1.07203 40 1 O 17.3038 0.575604 15.4326 -0.00201628 -0.00469204 -0.000753706 -4.26011 -5.37534 11.3749 41 2 H 17.7427 0.0979667 14.6715 0.000935814 0.00117203 -0.00265197 -0.680723 4.37486 -2.31159 42 2 H 17.9288 0.604903 16.2127 -0.00191749 -0.00321143 -0.000958353 3.02862 1.969 -2.03707 43 1 O 19.7689 1.7611 2.90775 0.00199511 0.00189337 -0.00245801 6.77629 4.18454 2.3649 44 2 H 18.9652 1.9831 2.35555 -0.00552831 0.00932482 0.0115961 -0.632255 0.61929 3.20627 45 2 H 19.8363 0.76905 3.0145 6.75183e-05 0.00082197 -0.0117119 -0.00211868 0.402694 -0.440291 46 1 O 23.854 1.32415 6.08739 0.00087553 -0.011822 -0.00651129 -5.94072 -1.48591 -0.888673 47 2 H 23.9249 0.762144 5.26324 -0.033491 -0.0190101 -0.00449892 -1.94409 5.19743 -0.165802 48 2 H 22.9226 1.67902 6.1697 0.00679412 -0.00363821 0.0242892 3.32 2.02768 1.67788 49 1 O 22.3384 8.76166 12.407 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9.79997 0.239075 -0.0251509 -0.023066 -0.00422001 0.933191 -2.58796 -4.81625 1429 1 O 5.32638 21.7454 15.0242 0.00195807 -0.00159407 0.00338449 -6.616 1.65452 -0.96221 1430 2 H 5.07791 22.7024 15.1744 -0.00129831 -0.00135457 -0.00392498 -0.325843 0.643078 -4.45999 1431 2 H 4.70522 21.3412 14.3526 -0.0013132 -0.0109056 0.0120932 2.48798 -1.48561 -1.14985 1432 1 O 12.4899 15.2879 11.4625 -0.00700224 0.0033682 0.00161807 -7.67896 -5.41668 1.75824 1433 2 H 11.6292 15.4278 11.9522 0.000169517 -0.00303041 0.0159241 0.869522 -2.60565 1.64928 1434 2 H 13.092 14.7038 12.0069 0.0127702 0.0214148 -0.00104832 3.15822 5.34233 -1.05105 1435 1 O 6.11265 15.3031 24.1211 0.00333967 -0.00140852 0.00540017 -1.42096 3.19152 -2.36198 1436 2 H 6.84575 15.9375 23.8758 0.00704955 -0.00842529 -0.00147928 0.117538 1.52953 5.04932 1437 2 H 5.23066 15.6963 23.8611 0.00497799 0.00526538 0.0101458 0.730723 1.18609 -0.749538 1438 1 O 3.4625 12.3054 18.1383 -3.20445e-05 -0.0052833 -0.00225098 0.126589 1.85337 -4.53495 1439 2 H 2.9804 12.3798 17.2653 0.0123415 0.00288375 -0.00833311 -2.83476 2.93943 2.24947 1440 2 H 3.25643 13.1053 18.7022 0.00375026 -0.00343824 -0.00358506 4.25599 -0.867605 2.5544 1441 1 O 24.569 21.6651 23.4025 -7.83772e-05 0.00587796 -0.00394305 -0.225618 -2.73565 0.0698585 1442 2 H 0.566881 21.9433 23.6569 -0.00123467 0.00533615 0.000646372 -0.456865 0.339773 0.794799 1443 2 H 23.9061 22.1617 23.9629 -0.00363852 0.0318269 -0.0312673 1.0598 -1.59613 -3.64636 1444 1 O 2.8608 15.6622 1.47722 0.00240077 0.00249411 -0.0088404 15.3142 -18.7358 -1.01936 1445 2 H 2.95574 16.6553 1.4071 0.0136851 -0.0016124 -0.051228 -7.1856 -5.10398 0.306538 1446 2 H 3.64671 15.2861 1.96809 0.0111577 0.0116977 -0.0159249 0.908032 1.96434 1.37173 1447 1 O 5.99319 19.0359 24.2809 -0.0058815 -0.00155489 -0.00164697 5.6782 4.99147 7.89826 1448 2 H 5.32817 19.1999 23.5522 0.0119322 -0.00348368 -0.0182518 2.07562 -3.46538 0.0707382 1449 2 H 6.91308 18.9983 23.8904 0.0047471 0.00923975 0.0224951 -1.02186 -1.2767 2.4448 1450 1 O 9.63583 17.6452 11.6594 0.000894013 -0.00736412 0.00406027 6.56999 -2.75668 5.71184 1451 2 H 8.86842 17.9231 12.2373 0.0029815 0.00817293 -0.000718683 0.958685 -2.49745 1.0597 1452 2 H 9.66899 18.2271 10.8468 0.00644752 -0.0201812 -0.00483102 -2.35692 -0.0722492 1.1477 1453 1 O 6.58749 8.472 1.65012 0.00423248 0.00396464 0.00334905 -2.55376 -3.88494 -11.081 1454 2 H 6.58593 7.69958 2.28532 0.00991633 0.00298526 0.00208833 0.960942 3.14289 3.26881 1455 2 H 7.41848 9.01202 1.78405 0.00422157 0.00509545 -0.00154255 -3.9657 5.13942 0.623763 1456 1 O 16.6481 13.9651 20.3756 0.000829229 -0.0005334 0.00154243 -1.38921 3.65175 7.55092 1457 2 H 17.0632 13.0593 20.4621 -0.0020492 -0.00194119 -4.18148e-05 -1.85019 -1.06158 -5.1218 1458 2 H 15.786 13.9864 20.8821 0.0132714 0.0088992 0.0222691 -0.90221 -2.49413 -4.02801 1459 1 O 20.7839 14.1959 16.8278 0.00014928 -0.00134249 -0.00574075 -13.0429 2.41512 -5.82354 1460 2 H 20.3028 14.0492 17.6922 0.0203413 -0.00920094 0.00405655 5.53886 -6.15727 0.503056 1461 2 H 21.4366 14.9463 16.9327 -0.00036558 0.000394564 -0.0153596 6.52505 -7.14711 3.69708 1462 1 O 13.9765 8.57871 1.58077 -0.000693433 0.000554126 0.00589952 4.90589 24.2876 -6.40123 1463 2 H 13.9589 9.40559 2.14297 -0.0138593 0.010941 -0.00980787 5.3881 -3.70736 5.16024 1464 2 H 14.9197 8.37367 1.31894 0.00452204 0.000215997 0.0251215 -1.63725 -0.456426 -2.15842 1465 1 O 23.3956 8.8735 20.1296 0.00463096 0.00460799 5.90095e-05 6.88796 -0.568322 -6.69279 1466 2 H 22.4398 8.63964 20.3081 0.00476488 0.00336347 -0.00114247 0.541614 3.47639 4.62742 1467 2 H 23.929 8.03478 20.0195 0.00809941 0.00524755 0.0126085 -1.72501 -1.6887 5.5773 1468 1 O 3.4401 0.402724 2.15798 0.00425159 0.000905224 0.00715746 0.230951 3.67302 -2.19722 1469 2 H 2.9127 0.505627 3.00141 0.0190522 0.0131524 0.014842 3.59215 -0.609709 0.962755 1470 2 H 4.35723 0.0694474 2.37689 0.000185721 -0.0188408 -0.00616788 -1.10957 -0.446374 -2.94586 1471 1 O 21.5633 23.1963 12.8798 -0.00396403 0.00133125 0.0051204 12.9363 -0.126166 9.79349 1472 2 H 22.1929 23.3115 12.1114 -0.0053844 0.00170768 0.00408386 -0.458871 3.28413 0.0939949 1473 2 H 22.0681 23.2772 13.7393 -0.0045593 0.0130236 0.00429772 0.695685 3.31481 -0.0266942 1474 1 O 11.0429 17.2846 4.60623 -0.00221445 -0.000155847 0.00301453 -3.07397 1.27323 7.70778 1475 2 H 11.055 16.4122 5.09509 -0.0196942 0.00189881 0.00703449 3.78766 0.551848 -0.405026 1476 2 H 10.136 17.433 4.21167 0.00122195 0.0154872 0.00110572 -0.115503 -3.78757 0.472909 1477 1 O 9.40306 16.2121 21.5822 -0.00408969 0.00527042 0.0056258 -4.14928 0.682635 2.4439 1478 2 H 10.319 16.2914 21.1886 -0.0043554 -0.00150627 0.00378729 -0.58 -1.74941 -0.615068 1479 2 H 8.72114 16.2623 20.8525 -0.00482771 0.0019423 0.00616186 -0.78339 -1.76236 0.573409 1480 1 O 11.7018 9.4251 22.1281 0.000599057 -0.00231757 -0.000920973 11.5625 -12.4215 -7.02037 1481 2 H 11.0557 10.0869 21.7477 0.00212172 -0.00797297 -0.0132141 -6.82325 -6.88161 3.00602 1482 2 H 12.1979 9.84318 22.8892 0.0095202 0.0144268 -0.0159914 -4.13369 -0.185006 0.52142 1483 1 O 10.0645 8.87752 24.4619 0.00566161 -0.00699184 -0.00276119 -9.58136 -2.4842 -4.75595 1484 2 H 10.588 8.62067 0.345877 0.00604887 0.0022874 -0.000148895 0.659196 2.31556 -0.62329 1485 2 H 10.6795 8.9432 23.676 0.00580087 -0.0124194 -0.00304043 -1.16947 1.80533 -0.472423 1486 1 O 20.7858 21.9528 21.5684 0.00252904 -0.000829561 0.00475164 6.2251 10.4631 4.9883 1487 2 H 20.275 21.4189 22.2423 -0.000375363 0.00557414 0.00755513 0.230209 -3.61591 -3.4225 1488 2 H 20.1891 22.1747 20.7972 -0.00070318 0.0118308 0.0109472 4.15127 -1.93172 -2.66729 1489 1 O 4.16269 21.5912 18.9815 -0.00397305 0.000767701 -0.00103592 1.78382 2.75586 -0.395796 1490 2 H 4.96265 21.3158 18.4483 -0.0130014 -0.015888 -0.00587136 -0.79988 -0.629879 0.771076 1491 2 H 4.17351 21.1226 19.8649 -0.00048599 0.0119593 0.00480331 -0.938004 -1.10539 -1.17202 1492 1 O 1.73601 24.7304 0.170939 0.00487637 0.00356762 0.00334285 0.267183 -2.27675 -3.90682 1493 2 H 2.40953 25.1081 0.806438 0.00143347 0.0115768 0.00216421 -0.673649 -6.15389 3.73714 1494 2 H 0.819696 -0.100242 0.55943 0.00572722 -0.020723 0.0113883 0.57417 3.60689 -3.97786 1495 1 O 12.3683 16.3783 15.7069 -0.00292123 0.00269525 -0.000628398 2.04315 5.67352 -6.87152 1496 2 H 12.1035 16.8536 14.8678 0.0122704 0.0104515 -0.000958415 1.60763 0.000948401 -0.25159 1497 2 H 12.9853 16.9587 16.2383 -0.0181095 0.000544334 0.0192082 -5.39082 1.74501 1.58077 1498 1 O 3.76099 16.978 18.4116 0.00526052 -0.0058188 0.00711346 -13.4191 -4.17256 -0.709223 1499 2 H 3.23422 17.7337 18.8009 -0.0153721 -0.0142564 -0.00451136 2.60991 -1.44639 2.98462 1500 2 H 4.09796 17.238 17.5066 -0.0129996 -0.015304 -0.00241362 9.30639 2.59792 5.95456 1501 1 O 10.9023 4.40528 16.0118 -0.00182802 -0.00096917 -0.00148587 -5.58336 0.267197 0.83258 1502 2 H 10.0908 4.01081 16.4431 0.00161966 0.00943215 0.0143456 3.15036 0.297353 4.79159 1503 2 H 10.6958 5.3322 15.6982 0.00980467 0.00895829 0.0203268 0.117797 -2.53956 -2.31989 1504 1 O 9.64557 18.6317 19.1826 0.000915432 -0.0011631 -0.00194373 -3.27071 -0.186819 2.23501 1505 2 H 10.3897 18.1121 19.6025 -0.00360504 -0.0077533 -0.00221799 0.380012 -0.868341 -2.35477 1506 2 H 8.89695 18.0116 18.9479 -0.0139338 0.00891796 0.0190335 0.294105 2.23153 0.493726 1507 1 O 18.2412 8.61624 0.0374989 -0.0010849 -0.00350072 0.00180844 -13.5612 -3.74831 -2.88605 1508 2 H 17.5755 7.88725 0.197317 0.0215109 -0.0239752 0.0023737 -2.45622 4.52043 0.731648 1509 2 H 17.8402 9.30807 24.3654 -0.02972 -0.0061308 0.0179379 3.29606 -3.81069 -2.68469 1510 1 O 19.9123 14.3697 24.1939 0.00262492 -0.00417519 -0.00457289 1.60547 -7.644 -5.76978 1511 2 H 20.3395 13.6291 24.7125 0.0152981 0.01666 0.0146173 1.37685 2.38481 -1.81919 1512 2 H 20.5188 14.6481 23.4491 8.47469e-05 -0.009502 -0.00858014 3.05666 7.20542 5.11046 1513 1 O 23.4037 23.6022 15.446 -0.00357489 0.00757798 -0.000583695 8.80027 -8.1279 -3.54849 1514 2 H 24.0117 24.3962 15.4394 0.0154502 -0.00709122 -0.00729674 -3.94862 0.999193 -3.81878 1515 2 H 23.2474 23.3098 16.3895 -0.0107431 0.019497 0.00183563 -3.40634 8.46682 1.37106 1516 1 O 12.2728 21.2105 20.7373 -0.00343641 -0.00162865 0.00288883 -7.27043 -1.273 7.45451 1517 2 H 12.8816 20.4174 20.7152 0.0190109 0.0154131 0.0143772 5.12711 7.0598 -0.0236841 1518 2 H 12.6349 21.9254 20.139 -0.023506 6.62498e-05 -0.00708248 -8.09913 0.196851 -1.75961 1519 1 O 23.9674 0.122812 3.74661 -0.000476216 0.0091641 -0.00266258 10.5297 5.66404 -0.194912 1520 2 H 23.331 0.49127 3.06887 -0.00198217 -0.0123753 -0.0129205 1.86122 4.88277 3.37717 1521 2 H 24.0945 24.0723 3.58685 0.00507416 0.00566872 0.0234455 -8.17445 0.997487 0.0810073 1522 1 O 11.3414 16.8669 0.395045 -0.00533525 0.00475929 0.00337003 1.32587 -2.99105 6.16217 1523 2 H 10.8136 17.1832 1.18345 0.00714708 -0.00472903 0.0154825 -3.3904 -1.22559 -2.73865 1524 2 H 12.0522 17.5365 0.179483 0.00894551 -0.00594632 0.0174163 -1.91095 -0.235395 -0.512699 1525 1 O 1.82697 22.6741 18.1416 0.00613022 0.00384098 0.00265218 -1.93003 -11.7231 11.2337 1526 2 H 1.78475 23.4178 18.8089 0.00746969 -0.00497554 0.0125113 -0.553833 3.58907 -4.8059 1527 2 H 2.54918 22.0332 18.402 -0.0114621 -0.0139293 0.00768792 5.00483 6.55957 -1.64691 1528 1 O 19.4852 16.3383 1.04087 0.000718738 -0.00105337 -0.00346501 12.6591 -10.7629 -4.06618 1529 2 H 20.0093 16.1073 1.86064 -0.00641928 0.0108349 0.00437242 -5.67005 -2.4309 2.61809 1530 2 H 19.5399 15.584 0.386602 -0.0325158 -0.0300007 0.0272188 -1.60001 5.30115 3.29538 1531 1 O 19.6568 0.936182 21.9884 0.0101368 -0.00394205 -0.00100486 -8.42444 3.68355 -0.690035 1532 2 H 20.3751 0.281673 22.2245 0.0163378 0.00193226 -0.00381905 0.0968038 3.24376 5.50357 1533 2 H 19.7633 1.21844 21.035 0.0171668 0.0135663 0.00502045 2.99389 -1.29579 0.903083 1534 1 O 17.9523 16.8118 20.884 -0.00168026 0.00159928 -0.00941341 -6.8949 6.00093 3.87609 1535 2 H 17.9049 16.0891 21.5737 0.0110526 0.00381858 -0.006298 2.02932 -0.200177 -0.827674 1536 2 H 17.3709 16.5698 20.1072 0.0150686 -0.0194521 -0.0152826 5.86158 -1.39506 -1.54355 ITEM: TIMESTEP 50031 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0477871 24.8822 -0.0477871 24.8822 -0.0477871 24.8822 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3666 23.2404 20.8592 -0.00423299 -0.00374804 0.00206919 -5.2164 -1.51017 5.07683 2 2 H 18.1999 22.8864 20.4345 0.00139931 -0.00296531 0.0125905 -0.524961 4.40474 -2.96926 3 2 H 17.4209 23.1207 21.8505 -0.0113954 0.00736406 0.00375137 3.97503 -0.118069 -0.364617 4 1 O 2.26902 19.0698 19.4968 -0.00489079 0.00216399 -0.00137119 -3.72784 2.25902 -4.2018 5 2 H 2.27428 19.5248 18.6063 0.00204078 0.000597795 -0.00205519 5.67401 -0.0491066 -0.172107 6 2 H 2.11609 19.7472 20.2164 0.00305792 0.00526786 -0.00269791 4.81088 1.23234 -0.488871 7 1 O 4.17398 3.1288 0.87726 -1.70696e-05 -0.000603582 0.00130107 8.47682 -4.33868 -2.36601 8 2 H 3.99556 2.14528 0.845836 0.0167259 -0.00327358 -0.00948842 -6.76789 1.9213 4.22314 9 2 H 3.70162 3.57766 0.118631 -0.012506 0.000422503 0.00978027 -2.89243 -0.0971063 2.83447 10 1 O 6.72235 23.2085 24.9015 0.00223955 -0.00366214 0.0022233 6.3297 1.56495 -0.761141 11 2 H 6.78231 22.3814 0.530458 0.00939877 0.00696817 0.0171412 -0.335714 -3.75736 -7.37784 12 2 H 7.5834 23.3424 24.4108 -0.011123 -0.0237089 -0.0264943 -4.28928 -3.02925 -2.1965 13 1 O 7.66922 2.5406 4.3665 -0.000772798 -0.00028509 -0.00229867 -9.05442 7.15847 10.003 14 2 H 8.60667 2.19739 4.30726 -0.00606977 -0.0110425 -0.0221923 -2.98241 -1.00664 -6.83699 15 2 H 7.24068 2.19711 5.20226 0.00836652 -0.00682088 -0.000383512 2.84627 -4.09154 0.122243 16 1 O 17.5116 14.9769 22.9301 -0.000587593 0.0023112 0.000497076 6.82671 -3.11029 -8.84996 17 2 H 18.3855 14.7753 23.3726 -0.00383468 0.00081192 0.00608559 -1.21251 -0.671438 2.20095 18 2 H 17.3603 14.3314 22.1814 0.013463 0.0165112 -0.0145087 2.07973 -0.287818 1.21384 19 1 O 14.3976 22.7162 23.1804 -0.00461543 -0.00649553 -0.00163451 -11.098 -2.07678 -10.938 20 2 H 14.8635 21.8865 23.4881 0.0126444 0.00452019 0.00171657 -0.970676 2.79466 4.19066 21 2 H 13.8961 22.5236 22.3369 0.0231544 -0.0129161 -0.0166038 0.805731 -1.77747 1.76802 22 1 O 16.7481 1.62251 22.3002 -0.00836932 0.00644334 0.00267145 10.2432 -1.10334 -12.0284 23 2 H 16.3015 1.53116 21.41 -0.00539958 0.011362 0.000746388 2.18149 2.14232 -1.64166 24 2 H 17.7163 1.38742 22.213 -0.011953 -0.010178 0.00824358 0.663751 3.24802 -0.500044 25 1 O 1.23556 3.56565 0.0891522 -0.0018383 0.00230867 -1.15008e-05 6.20529 1.35664 -0.776246 26 2 H 0.690606 3.06427 24.347 -0.02907 0.0090827 0.0171411 -1.55619 3.18472 3.11657 27 2 H 1.29681 4.5265 24.7487 -0.00793878 0.0037898 0.00409225 1.40668 0.814493 3.32197 28 1 O 6.27678 14.0384 3.99159 -0.00372851 -0.00156227 -0.00256837 4.75274 4.85966 -14.4238 29 2 H 7.00167 13.7787 3.35347 0.00766674 -0.002491 0.0108386 -0.507485 3.06144 -1.75426 30 2 H 5.97832 14.9724 3.79481 0.0234115 0.0102566 0.0125721 -4.07931 -2.95369 3.88409 31 1 O 8.68396 1.40927 21.5131 0.00305485 -0.00598716 0.0038838 6.55732 -11.3333 13.5004 32 2 H 8.67334 0.963198 20.6181 0.0100534 -0.00762613 0.00469082 8.20505 9.53887 -4.17552 33 2 H 7.74903 1.48148 21.8607 0.00249029 -0.0252053 0.00623868 -2.29426 2.34425 -9.74149 34 1 O 8.04886 8.66056 6.27733 -0.00154142 0.00493135 -0.00129879 -5.07241 -2.61932 -7.62362 35 2 H 8.89575 9.19226 6.26373 -0.00393862 0.00828462 -0.0155651 -1.47552 0.708626 1.69735 36 2 H 7.29053 9.23353 5.96624 -0.00965698 0.00299533 0.0151897 -0.900892 1.65836 6.99836 37 1 O 7.31544 9.1009 23.7603 0.00586514 -0.0012973 0.00288554 7.42546 -11.3257 16.7728 38 2 H 6.79134 8.9208 24.5928 0.00124783 0.0412519 0.00913899 2.30575 -2.25381 -3.55154 39 2 H 8.29314 9.05217 23.9649 0.00465665 0.00618126 0.0101625 0.823537 1.1892 -1.55432 40 1 O 17.302 0.570118 15.4322 -0.00212004 -0.00483168 -0.000458545 -3.68038 -5.31636 11.1972 41 2 H 17.7438 0.0992945 14.6685 0.000657123 0.00301803 -0.00360199 -0.661983 4.52015 -2.26647 42 2 H 17.9279 0.601379 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6.49656 0.991245 1411 1 O 15.6644 7.0476 3.59377 -0.00503532 -0.00118363 0.00508757 2.66623 -0.871744 -2.42043 1412 2 H 16.3889 6.41508 3.31957 -0.00592376 -0.0027575 0.00658785 1.23089 -0.472698 3.71527 1413 2 H 16.0171 7.98333 3.5829 -0.00662391 -0.000776053 -0.00679928 1.03038 -0.725159 3.13395 1414 1 O 21.7755 24.3371 23.0302 0.00644119 -0.00174798 -0.00245526 -15.5385 -4.01847 -16.6688 1415 2 H 22.0411 24.0152 23.939 -0.00170972 -0.0034774 -0.000735691 5.78235 2.01718 -2.43359 1416 2 H 21.5339 23.5542 22.4567 -0.00815481 0.000868397 0.000228935 -1.63671 -0.95043 1.15497 1417 1 O 9.32064 21.275 20.3933 -0.00793309 0.00435607 -0.000423399 7.23546 -1.93142 -6.54155 1418 2 H 10.2785 21.4076 20.6485 -0.00736485 0.00485122 -0.00304404 0.0554968 2.28139 -0.278847 1419 2 H 9.22993 20.4294 19.867 -0.00685595 0.011115 -0.0113898 1.34304 -3.38131 5.4685 1420 1 O 23.5983 0.694212 21.6012 0.00356508 -0.00305061 0.00261716 1.07635 5.21942 1.75741 1421 2 H 23.134 1.13895 20.8352 -0.00184813 -0.0226501 -0.005394 4.13012 -1.87756 -2.11124 1422 2 H 22.9207 0.261742 22.1961 0.010146 -0.0152424 0.00115331 -1.03019 0.276421 -1.98552 1423 1 O 4.11365 19.2171 22.5408 -0.00218033 0.00578974 0.0106471 -7.66097 0.459535 1.62206 1424 2 H 3.29855 19.7963 22.5252 -0.00660501 -0.00106778 -0.00748755 0.271242 -0.760648 -6.49161 1425 2 H 3.86056 18.2931 22.8276 0.000760005 0.00617476 0.0142945 -2.96628 -0.562533 -4.23145 1426 1 O 12.7405 10.2619 24.3262 0.00259164 -0.00129781 -0.00119777 8.55609 17.6679 13.9509 1427 2 H 12.2991 11.1273 24.5636 -0.0185948 -0.0147313 0.00804527 -2.35043 -2.30166 0.641631 1428 2 H 12.9933 9.77621 0.233111 -0.0246029 -0.0240472 -0.00627301 1.70353 -2.14354 -5.07667 1429 1 O 5.32782 21.7444 15.0277 0.00178401 -0.00154633 0.00335405 -6.69057 1.99268 -1.357 1430 2 H 5.07609 22.7018 15.1698 -0.00145224 -0.0011192 -0.00572481 -0.416056 0.490799 -4.213 1431 2 H 4.70395 21.3306 14.3646 -0.000306719 -0.0114849 0.0116119 2.36148 -1.30723 -1.16725 1432 1 O 12.4828 15.2914 11.4641 -0.00719801 0.00321601 0.0016785 -7.31189 -6.2148 2.86707 1433 2 H 11.6295 15.4245 11.9684 0.000561717 -0.00409813 0.0166021 1.0203 -2.5396 1.62023 1434 2 H 13.1055 14.7264 12.0057 0.0140075 0.0236765 -0.00153763 2.80573 5.55902 -1.30684 1435 1 O 6.11558 15.3019 24.1271 0.00329556 -0.00131892 0.0053429 -1.94444 3.65774 -2.00437 1436 2 H 6.85249 15.9296 23.876 0.00712813 -0.00778961 0.000621526 0.262229 1.53208 5.07306 1437 2 H 5.23535 15.702 23.8717 0.00528836 0.00573715 0.00976078 0.765591 1.08792 -1.10424 1438 1 O 3.46193 12.3002 18.1364 -1.80181e-05 -0.0052259 -0.002367 0.946076 2.52342 -4.34403 1439 2 H 2.99157 12.3833 17.2578 0.0110717 0.00402784 -0.00736771 -3.28193 2.57373 2.4009 1440 2 H 3.26051 13.1017 18.6995 0.00544406 -0.00383206 -0.00250829 3.9061 -1.03054 2.63337 1441 1 O 24.5697 21.6715 23.3992 -8.72483e-05 0.00581725 -0.00395484 -0.453051 -1.89245 -0.981372 1442 2 H 0.564828 21.9493 23.6584 -0.00142281 0.00540851 0.00102058 -0.449835 0.00976674 1.0084 1443 2 H 23.9034 22.1938 23.9316 -0.00316188 0.0308532 -0.0324688 1.23626 -3.09056 -2.14811 1444 1 O 2.86282 15.6647 1.4677 0.00280962 0.00200434 -0.00889236 15.9605 -18.7158 -2.97705 1445 2 H 2.96736 16.6529 1.35526 0.0106109 -0.00357632 -0.0505143 -7.62503 -4.35933 3.12407 1446 2 H 3.65752 15.2984 1.95181 0.0114141 0.0125178 -0.0151881 0.329002 1.98931 2.17638 1447 1 O 5.98699 19.0349 24.2801 -0.00570322 -0.00143181 -0.00141654 7.94151 4.41787 9.72048 1448 2 H 5.34011 19.1961 23.5346 0.0126767 -0.00481174 -0.0180135 1.51387 -2.93439 1.07456 1449 2 H 6.91728 19.0077 23.9141 0.00424742 0.00866439 0.0232763 -1.38509 -1.49414 1.32304 1450 1 O 9.63664 17.6381 11.6635 0.00107102 -0.00742783 0.00420121 6.97021 -2.13532 5.07811 1451 2 H 8.87138 17.9311 12.2368 0.00337093 0.00707772 -0.000229116 0.918226 -2.77842 1.29913 1452 2 H 9.67478 18.2073 10.8421 0.00541168 -0.0201475 -0.00434551 -2.63316 0.231496 1.19092 1453 1 O 6.59134 8.47567 1.65267 0.00416744 0.00387119 0.00305377 -2.40971 -3.25202 -11.4938 1454 2 H 6.59569 7.70293 2.28747 0.0102562 0.00432084 0.00346443 0.678127 3.29301 3.36215 1455 2 H 7.42158 9.01798 1.78199 0.00258156 0.00720744 -0.00123487 -3.93592 5.03787 0.858505 1456 1 O 16.6492 13.9647 20.3777 0.000806478 -0.000433451 0.00174152 -0.348637 3.99097 7.67913 1457 2 H 17.061 13.0572 20.4615 -0.0028836 -0.00239389 -0.00212747 -2.17066 -1.12007 -4.92781 1458 2 H 15.7993 13.9949 20.904 0.0128102 0.0078335 0.0205877 -1.31781 -2.63942 -4.06991 1459 1 O 20.7844 14.1947 16.8222 -0.000186381 -0.00129181 -0.00587119 -12.6281 1.45714 -4.16783 1460 2 H 20.3248 14.0389 17.6967 0.0224866 -0.0116765 0.00408314 4.80142 -5.77265 -0.374261 1461 2 H 21.4381 14.9454 16.9184 0.00230278 -0.00250412 -0.0139347 6.33219 -6.81996 3.16585 1462 1 O 13.976 8.57935 1.58592 -0.000570896 0.00117733 0.00573078 4.46397 23.3763 -6.48865 1463 2 H 13.9463 9.41557 2.13361 -0.0115976 0.00946872 -0.00756644 5.50775 -3.38517 5.63838 1464 2 H 14.924 8.37354 1.34293 0.00382678 -1.38821e-05 0.0240955 -1.71208 -0.651197 -2.78127 1465 1 O 23.401 8.87789 20.13 0.00481058 0.00458201 -0.000108275 6.86114 -1.40676 -6.10101 1466 2 H 22.4453 8.64349 20.3084 0.00498332 0.00483814 0.000818819 0.511715 3.62979 4.82276 1467 2 H 23.9375 8.03941 20.0338 0.00734042 0.00458152 0.0147536 -1.93078 -1.5197 4.76099 1468 1 O 3.44381 0.402944 2.16448 0.00426104 0.000998692 0.00709506 0.503164 3.47779 -2.55679 1469 2 H 2.93192 0.517926 3.01588 0.0204396 0.0127863 0.015152 3.09624 -1.15212 0.533454 1470 2 H 4.35669 0.0497598 2.3695 -0.000285227 -0.0189135 -0.00729185 -1.15963 0.0927592 -2.4709 1471 1 O 21.5601 23.1983 12.8851 -0.00362045 0.00133203 0.0053739 13.3303 0.188761 9.60739 1472 2 H 22.188 23.3146 12.1155 -0.00556772 0.00302806 0.00411971 -0.425303 3.0783 0.0793925 1473 2 H 22.0643 23.2916 13.7437 -0.00429732 0.0143418 0.0042801 0.565919 3.03908 -0.0575256 1474 1 O 11.0406 17.2847 4.60887 -0.00230106 -0.000110967 0.00320935 -3.55537 2.15879 7.19978 1475 2 H 11.036 16.4145 5.1016 -0.0180097 0.00208188 0.00684962 4.32586 0.330562 -0.484633 1476 2 H 10.1371 17.448 4.21237 0.0011187 0.0137829 0.00125346 -0.381775 -4.42195 0.239159 1477 1 O 9.39874 16.2177 21.5884 -0.00419112 0.00528923 0.00568671 -3.61816 0.769531 2.22922 1478 2 H 10.3144 16.2897 21.1928 -0.00458339 -0.00219156 0.00357129 -0.519253 -1.55286 -0.425097 1479 2 H 8.71592 16.2642 20.8593 -0.00512658 0.00119308 0.00638417 -0.657458 -1.84741 0.498796 1480 1 O 11.7025 9.42244 22.1277 0.000885736 -0.00263946 -0.00112692 10.3643 -12.203 -8.73262 1481 2 H 11.0564 10.0774 21.7356 -0.000693469 -0.0106611 -0.0117717 -6.7412 -6.07231 3.94183 1482 2 H 12.2065 9.85741 22.8739 0.00774815 0.0142322 -0.0156582 -4.40329 -0.750663 1.08139 1483 1 O 10.0699 8.87028 24.4598 0.00541163 -0.00705121 -0.00288584 -9.52248 -2.07424 -4.78445 1484 2 H 10.5941 8.62321 0.344862 0.00631387 0.00320132 -0.000435768 0.618661 2.08852 -0.759012 1485 2 H 10.6849 8.93095 23.6736 0.00531122 -0.0116352 -0.00324612 -1.1889 1.97125 -0.519169 1486 1 O 20.7889 21.9527 21.5738 0.00269458 -0.00054292 0.00487652 6.442 11.4572 4.57471 1487 2 H 20.2751 21.4243 22.2498 -0.000252314 0.00403231 0.00613413 0.36263 -3.81237 -3.42326 1488 2 H 20.1897 22.1867 20.8081 0.000938369 0.0109128 0.00981268 3.75832 -2.4898 -2.79765 1489 1 O 4.15824 21.5926 18.9808 -0.00392277 0.000829989 -0.00104163 2.05156 2.00995 -0.0436332 1490 2 H 4.94903 21.3004 18.4429 -0.0133272 -0.0161033 -0.00555376 -0.771951 -0.410194 0.758303 1491 2 H 4.17232 21.1349 19.8699 -0.000835047 0.0115026 0.00434325 -0.743986 -1.09323 -1.04401 1492 1 O 1.74024 24.7347 0.173484 0.00488335 0.00350207 0.00324671 0.279143 -2.72668 -3.43749 1493 2 H 2.41021 25.1192 0.808669 0.0012319 0.00902032 0.00367595 -0.297356 -6.16231 3.54739 1494 2 H 0.824835 -0.120981 0.569269 0.00588515 -0.0191488 0.00972718 0.187757 3.97499 -4.02455 1495 1 O 12.3654 16.3813 15.7064 -0.00285829 0.00284846 -0.000798588 2.76269 6.05044 -6.14629 1496 2 H 12.1161 16.8644 14.867 0.0128429 0.0104051 -0.00103952 1.15315 -0.222787 -0.139379 1497 2 H 12.9662 16.9599 16.2581 -0.020343 0.00129441 0.0197185 -5.37374 1.86927 0.881109 1498 1 O 3.76555 16.9724 18.4191 0.00488943 -0.00594878 0.00710031 -14.9484 -5.78314 -0.278084 1499 2 H 3.21883 17.7195 18.7974 -0.0141284 -0.0146579 -0.0032772 3.38055 -0.490342 2.96136 1500 2 H 4.08638 17.2235 17.5058 -0.00904889 -0.0139907 6.18837e-06 9.72768 3.72764 5.70476 1501 1 O 10.9003 4.40382 16.0105 -0.00197171 -0.000956055 -0.00144859 -5.41025 0.733384 2.01534 1502 2 H 10.0929 4.01979 16.4587 0.00295931 0.00946268 0.0161919 3.30492 -0.14873 4.10676 1503 2 H 10.7055 5.3402 15.7183 0.00975545 0.00788447 0.0191993 -0.353388 -2.63314 -3.10934 1504 1 O 9.64628 18.6309 19.1811 0.000825883 -0.00116723 -0.00188626 -3.57574 -0.131751 2.15544 1505 2 H 10.3861 18.1045 19.6002 -0.00345832 -0.0080887 -0.00316094 0.326366 -0.749 -2.18916 1506 2 H 8.88286 18.0213 18.9675 -0.0137471 0.00978832 0.0192134 0.602943 1.96371 0.37644 1507 1 O 18.2403 8.61245 0.0385138 -0.00143151 -0.00359599 0.00174322 -12.9505 -3.54683 -2.09717 1508 2 H 17.5969 7.86394 0.199097 0.0203778 -0.0221081 0.00265411 -2.99984 4.47185 0.619878 1509 2 H 17.8115 9.30096 24.3835 -0.0282036 -0.00760143 0.0166966 4.00609 -3.27643 -3.29325 1510 1 O 19.9154 14.3655 24.1899 0.00266687 -0.00438563 -0.0047108 1.60979 -8.46095 -4.78917 1511 2 H 20.3556 13.6463 24.7275 0.0157741 0.0175504 0.0137849 0.91947 1.90816 -2.18931 1512 2 H 20.52 14.6402 23.4422 0.00126966 -0.00637578 -0.00650162 2.65279 7.85654 4.90335 1513 1 O 23.4009 23.6104 15.4455 -0.00334788 0.00736141 -0.000673383 8.55264 -8.41617 -3.31238 1514 2 H 24.027 24.3901 15.4315 0.0137607 -0.00657643 -0.00880014 -4.18984 1.48017 -3.42643 1515 2 H 23.2366 23.3317 16.3918 -0.0121147 0.0230284 0.00231711 -3.20407 8.5522 0.949186 1516 1 O 12.2693 21.2094 20.7408 -0.00362112 -0.00165636 0.0030794 -6.86431 -0.850168 7.12742 1517 2 H 12.9017 20.4348 20.7301 0.0209475 0.0183907 0.0142631 4.20766 7.29007 -0.524006 1518 2 H 12.6098 21.9261 20.132 -0.0267841 1.00983e-05 -0.00775347 -7.7 -0.467403 -1.47465 1519 1 O 23.9677 0.1313 3.74342 -0.000206132 0.00927848 -0.00266201 10.1252 3.10772 0.232355 1520 2 H 23.33 0.47918 3.05608 -0.00118154 -0.0101382 -0.0115417 1.99629 5.89468 3.26423 1521 2 H 24.0986 24.0788 3.60977 0.00173878 0.00607139 0.0231694 -7.89603 0.943664 -1.40784 1522 1 O 11.336 16.8719 0.397762 -0.00528547 0.00465623 0.00352835 2.46729 -4.87876 5.95451 1523 2 H 10.82 17.1785 1.19767 0.00561541 -0.00509113 0.0142441 -3.98873 -0.519922 -3.22577 1524 2 H 12.0607 17.5309 0.196046 0.00807677 -0.00594192 0.017152 -2.27358 0.255631 -0.75844 1525 1 O 1.83243 22.6784 18.1447 0.00605653 0.0035359 0.00293272 -3.69026 -11.5995 10.2294 1526 2 H 1.79145 23.4142 18.8208 0.00731266 -0.00344086 0.0105379 -0.201609 3.80486 -4.70085 1527 2 H 2.53815 22.0212 18.4097 -0.00915383 -0.0111346 0.00700851 6.11579 6.90407 -1.62555 1528 1 O 19.4865 16.3374 1.03666 0.00103178 -0.00135285 -0.00354226 11.2843 -12.1443 -1.85124 1529 2 H 20.0022 16.1178 1.86491 -0.00866256 0.00988396 0.00538606 -5.14007 -2.14956 2.26677 1530 2 H 19.5075 15.5553 0.413771 -0.0329043 -0.0274785 0.0281729 -0.277072 6.84685 1.30654 1531 1 O 19.6673 0.931587 21.988 0.00991976 -0.00384453 -0.00102206 -8.14769 3.76453 -0.627819 1532 2 H 20.392 0.283538 22.2224 0.0163661 0.00327751 -0.00153129 0.0422302 3.2386 5.51924 1533 2 H 19.7816 1.23105 21.0407 0.0182809 0.0129566 0.00535904 2.3769 -1.63952 0.729191 1534 1 O 17.9509 16.8137 20.8751 -0.00185762 0.00174964 -0.00931474 -6.67391 5.50332 3.64606 1535 2 H 17.9167 16.0931 21.5678 0.0118658 0.00378919 -0.00660834 1.89071 0.0591781 -0.668681 1536 2 H 17.3875 16.5503 20.092 0.0174592 -0.0198628 -0.0158296 5.65978 -0.587228 -1.09452 ITEM: TIMESTEP 50032 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0486126 24.883 -0.0486126 24.883 -0.0486126 24.883 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3626 23.2374 20.8619 -0.0043657 -0.00378775 0.00220408 -4.94619 -1.53788 5.24635 2 2 H 18.2016 22.885 20.447 0.00118755 -0.00111285 0.0113051 -0.495118 4.52069 -3.22211 3 2 H 17.4107 23.1288 21.8548 -0.00972492 0.00728834 0.00361646 4.07167 -0.245343 -0.284683 4 1 O 2.26341 19.0724 19.4958 -0.00498179 0.00222459 -0.00147882 -3.24704 2.38215 -4.0345 5 2 H 2.27683 19.5259 18.6046 0.00434001 0.000531527 -0.00211617 5.40509 -0.270086 -0.122122 6 2 H 2.11947 19.7532 20.2141 0.00496815 0.00571154 -0.00289257 4.39403 0.906493 -0.449591 7 1 O 4.17352 3.12752 0.877765 0.000202044 -0.00071151 0.00124219 8.28106 -3.91756 -2.13354 8 2 H 4.01032 2.14173 0.836458 0.0138739 -0.0025666 -0.00769589 -6.97131 1.48462 4.41227 9 2 H 3.68793 3.57748 0.128186 -0.0136118 0.000358618 0.0109374 -2.43828 -0.21064 2.7429 10 1 O 6.7243 23.2056 24.9046 0.00241606 -0.00362774 0.00219065 7.17652 1.05529 -1.7297 11 2 H 6.79127 22.3882 0.545281 0.00919817 0.0052638 0.014034 -0.629058 -4.45377 -7.59089 12 2 H 7.57107 23.3188 24.3847 -0.0129689 -0.024787 -0.0272829 -4.60703 -2.17008 -1.60839 13 1 O 7.66801 2.53976 4.3638 -0.00100209 -0.000111288 -0.00203776 -8.48431 6.13309 9.94469 14 2 H 8.59973 2.18546 4.28311 -0.00735806 -0.0113297 -0.0249136 -3.2263 -0.379396 -6.27969 15 2 H 7.24929 2.18877 5.20142 0.00951321 -0.00841656 -0.000353713 2.68062 -3.59847 0.0212662 16 1 O 17.5114 14.9794 22.9312 -0.000395571 0.00224039 0.000261371 7.85747 -2.29752 -9.17537 17 2 H 18.3818 14.7762 23.3798 -0.00432593 0.000491236 0.00694159 -1.1553 -0.873607 1.9248 18 2 H 17.3745 14.348 22.1678 0.0142307 0.0163057 -0.013918 1.62203 -0.699085 1.62941 19 1 O 14.393 22.7104 23.1794 -0.00488703 -0.00652933 -0.00192141 -9.68865 -0.528516 -11.0093 20 2 H 14.8761 21.8922 23.4914 0.0120615 0.00561327 0.00344667 -1.83541 2.47318 4.14604 21 2 H 13.9195 22.511 22.3213 0.0233894 -0.0136017 -0.0158053 0.331162 -1.52865 2.0767 22 1 O 16.7402 1.62823 22.3033 -0.00810181 0.0064076 0.00235393 10.1909 -1.61058 -12.248 23 2 H 16.2968 1.54225 21.411 -0.00447208 0.0122991 5.93091e-05 2.2866 2.37514 -1.66885 24 2 H 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22.2244 0.00367355 0.00257267 0.00616403 -2.39924 -1.42108 -3.51087 1392 2 H 20.0034 12.79 21.8845 0.00708602 -0.00923487 -0.0155021 -0.203459 -3.58493 2.71175 1393 1 O 6.0746 1.48706 21.8323 0.0023605 0.00429539 0.00165585 8.54262 2.42842 40.1749 1394 2 H 6.07551 2.19379 22.5399 -0.0245209 0.0208146 -0.0149454 -1.95418 0.742674 -2.4046 1395 2 H 5.52809 0.70807 22.1399 -0.0158556 0.0148501 -0.00421305 -0.151407 0.352307 -1.97764 1396 1 O 3.67681 14.4949 19.7906 -0.00248748 -0.000477859 0.00249157 7.6078 0.166682 -14.4876 1397 2 H 3.66479 15.3428 19.2605 -0.0304991 -0.00346463 -0.00155822 1.97455 1.3729 4.94478 1398 2 H 4.62329 14.2087 19.9402 0.0062454 0.0177952 -0.0181179 -1.83721 1.80544 3.63077 1399 1 O 15.2434 2.21943 14.2688 -0.00408503 -0.0027811 0.00314866 -5.04527 -9.32434 -1.15042 1400 2 H 14.9412 2.32909 15.2158 0.0217638 -0.0153863 0.0128077 1.52898 7.40042 -2.7708 1401 2 H 15.8437 1.42245 14.2007 0.00119722 0.00340887 -0.0221829 2.34939 3.00855 6.67261 1402 1 O 15.0149 3.97846 1.43985 0.00069123 -0.000104801 -0.00195654 11.3199 1.71931 2.38381 1403 2 H 14.6308 3.41715 0.706643 -0.0185717 0.00207681 0.00653868 2.54704 1.74445 -0.572977 1404 2 H 14.4165 4.76185 1.6082 0.0212485 0.0162591 -0.00527556 -1.17222 -3.83526 1.67464 1405 1 O 11.4695 12.6298 0.222336 -0.00426495 -0.0030492 -0.00262696 5.23534 -11.3969 5.84611 1406 2 H 10.7665 13.0066 24.5506 0.000652747 0.00443729 -0.0035718 2.51886 -0.819608 -1.89924 1407 2 H 11.2822 12.9056 1.16521 -0.0193865 -0.0259776 0.00100796 -2.19131 0.220753 -2.38305 1408 1 O 1.99553 13.1863 15.7719 0.00421695 0.00212497 -0.00611097 -7.51838 0.331764 -0.879053 1409 2 H 1.12347 13.1097 15.2884 0.00770959 -0.0205304 -0.00859272 1.70651 -9.64234 0.239022 1410 2 H 2.73533 12.8721 15.1768 0.0132194 0.0146924 -0.00140965 2.07499 6.19261 0.941068 1411 1 O 15.6596 7.04605 3.59824 -0.00496257 -0.00121024 0.00501796 2.88279 -1.16699 -2.88811 1412 2 H 16.3834 6.41183 3.32632 -0.00538004 -0.00293142 0.00816432 1.38785 -0.365847 3.88214 1413 2 H 16.0109 7.98211 3.57617 -0.00616687 -0.00106358 -0.0054319 1.17056 -0.660405 3.45343 1414 1 O 21.7823 24.3361 23.0282 0.00603022 -0.00185556 -0.00289157 -15.8733 -4.21464 -16.7076 1415 2 H 22.0413 24.0129 23.9385 0.000737749 -0.00265818 -0.00173189 6.01034 1.92957 -2.3667 1416 2 H 21.526 23.5556 22.4578 -0.00877336 0.000431457 0.000747989 -1.3453 -1.15478 1.34611 1417 1 O 9.3126 21.2799 20.3934 -0.00773521 0.00430728 -0.000598867 7.87426 -1.78673 -6.87962 1418 2 H 10.271 21.4136 20.6459 -0.00735054 0.00578759 -0.00309574 0.0120455 2.23139 0.0291579 1419 2 H 9.22314 20.4404 19.8573 -0.00626224 0.00961214 -0.00906045 1.51642 -3.85801 5.753 1420 1 O 23.6026 0.690453 21.6044 0.00358696 -0.0029295 0.00265772 0.608079 4.0333 1.35263 1421 2 H 23.1337 1.11516 20.8299 -4.45047e-05 -0.023253 -0.00619895 4.56022 -1.03185 -1.7684 1422 2 H 22.9313 0.245752 22.1975 0.00965486 -0.0150437 0.000338417 -1.33453 0.677988 -1.94079 1423 1 O 4.11082 19.2234 22.5521 -0.00240386 0.00580821 0.0106462 -9.44112 0.971085 -1.65347 1424 2 H 3.29139 19.7956 22.5171 -0.00643599 -0.00138811 -0.0100539 0.541929 -0.783022 -5.87589 1425 2 H 3.86014 18.2996 22.8417 -0.000403614 0.00592098 0.0125262 -2.64041 -0.65915 -4.28629 1426 1 O 12.7432 10.2607 24.326 0.00279747 -0.000841174 -0.000828729 7.1932 17.2519 14.2701 1427 2 H 12.28 11.1121 24.5726 -0.0193172 -0.0155831 0.00820912 -1.13387 -1.80563 0.149394 1428 2 H 12.9691 9.75154 0.224978 -0.0237444 -0.02482 -0.00840027 2.42814 -1.58502 -5.17461 1429 1 O 5.32904 21.7435 15.0312 0.00160816 -0.00149018 0.00331235 -6.75354 2.2968 -1.82223 1430 2 H 5.07407 22.7014 15.1633 -0.00164015 -0.000951247 -0.00740723 -0.48968 0.318282 -3.89477 1431 2 H 4.70363 21.3194 14.3761 0.000644042 -0.0119868 0.011126 2.21965 -1.1135 -1.17193 1432 1 O 12.4756 15.2947 11.4658 -0.00738176 0.00304391 0.00176885 -6.76334 -6.93752 4.04795 1433 2 H 11.6303 15.42 11.9853 0.00101286 -0.00513905 0.0172577 1.1536 -2.47679 1.54173 1434 2 H 13.1201 14.7514 12.0038 0.0150745 0.0260129 -0.00213611 2.33852 5.70313 -1.57716 1435 1 O 6.11844 15.3008 24.1332 0.00323832 -0.00121677 0.00529399 -2.42336 4.15034 -1.72004 1436 2 H 6.8593 15.9224 23.8785 0.00726068 -0.00715836 0.0027297 0.377829 1.50809 5.08521 1437 2 H 5.24032 15.7082 23.882 0.00561004 0.00617021 0.00923799 0.785407 0.999847 -1.41291 1438 1 O 3.46133 12.295 18.1343 1.57792e-05 -0.0051521 -0.00247767 1.6387 3.10511 -4.12705 1439 2 H 3.00134 12.3879 17.2512 0.0096317 0.0050338 -0.00634839 -3.65444 2.27425 2.50926 1440 2 H 3.26615 13.0977 18.6979 0.00699556 -0.00429054 -0.00141032 3.57075 -1.17936 2.6567 1441 1 O 24.5704 21.6779 23.396 -9.88007e-05 0.00577482 -0.00399738 -0.430747 -1.33511 -2.28463 1442 2 H 0.562526 21.9553 23.6604 -0.00160975 0.00535159 0.00147947 -0.451212 -0.28298 1.20295 1443 2 H 23.9012 22.2246 23.8994 -0.00263563 0.0293075 -0.0330142 1.29883 -4.35147 -0.486088 1444 1 O 2.8652 15.6667 1.45804 0.00322917 0.00151147 -0.00899251 16.1356 -18.9726 -4.70983 1445 2 H 2.97576 16.6487 1.30466 0.00742564 -0.00517013 -0.0486852 -7.72076 -3.32102 5.68006 1446 2 H 3.66843 15.3115 1.93638 0.011449 0.0133724 -0.0141269 -0.158388 2.13118 2.93361 1447 1 O 5.98096 19.0339 24.2796 -0.00546473 -0.00132426 -0.0011373 10.2813 3.80291 11.6315 1448 2 H 5.35263 19.1912 23.5176 0.0131661 -0.00591558 -0.0173661 0.846796 -2.38532 2.04132 1449 2 H 6.92087 19.0165 23.9384 0.00362536 0.00799333 0.0235834 -1.61144 -1.73771 0.161133 1450 1 O 9.63761 17.631 11.6677 0.00125878 -0.00747471 0.00432589 7.39238 -1.47221 4.47011 1451 2 H 8.87471 17.938 12.2368 0.00373925 0.00586298 0.000361062 0.857143 -3.07341 1.54457 1452 2 H 9.67946 18.1876 10.8379 0.00425813 -0.0199885 -0.003845 -2.92413 0.530634 1.21991 1453 1 O 6.59509 8.47924 1.65486 0.00410689 0.00379557 0.00275066 -2.20853 -2.52002 -11.679 1454 2 H 6.6057 7.70762 2.29096 0.0104727 0.00571049 0.00486115 0.367246 3.40377 3.36857 1455 2 H 7.42301 9.026 1.78023 0.000958615 0.00925898 -0.000847792 -3.88367 4.84879 1.00638 1456 1 O 16.6502 13.9644 20.3801 0.000810025 -0.000327073 0.00194274 0.622316 4.14353 7.71571 1457 2 H 17.058 13.0546 20.4589 -0.00384393 -0.00285826 -0.00412612 -2.4572 -1.1179 -4.70301 1458 2 H 15.8121 14.0023 20.9243 0.0121836 0.00672571 0.0188957 -1.69895 -2.6969 -4.07894 1459 1 O 20.7846 14.1936 16.8166 -0.000505452 -0.00126563 -0.00595604 -11.7752 0.541276 -2.33935 1460 2 H 20.3488 14.0261 17.701 0.0242757 -0.0139693 0.00373715 3.82333 -5.27732 -1.29212 1461 2 H 21.4423 14.9416 16.9054 0.00486715 -0.00527964 -0.0127579 6.02458 -6.55423 2.5019 1462 1 O 13.9756 8.58058 1.59085 -0.000460471 0.00177398 0.00556119 3.97972 22.2597 -6.46423 1463 2 H 13.9359 9.42414 2.12653 -0.00931022 0.0081329 -0.00517134 5.51161 -3.04963 5.90085 1464 2 H 14.9276 8.37313 1.36572 0.00310845 -0.000320961 0.0228174 -1.74843 -0.82845 -3.37254 1465 1 O 23.4066 8.88222 20.1304 0.00498723 0.0045345 -0.000259086 6.66414 -2.21292 -5.4334 1466 2 H 22.451 8.64884 20.3108 0.00519741 0.00637546 0.00285559 0.520808 3.77865 4.9915 1467 2 H 23.9452 8.04339 20.05 0.00651106 0.00399497 0.0165565 -2.06406 -1.30565 3.92871 1468 1 O 3.44748 0.403192 2.17087 0.00427759 0.00108621 0.00702232 0.775101 3.21845 -2.98481 1469 2 H 2.95237 0.529685 3.03052 0.0216004 0.0122004 0.0152839 2.50071 -1.6684 0.105338 1470 2 H 4.35563 0.0300462 2.36103 -0.000761092 -0.0187565 -0.00821157 -1.13336 0.660476 -1.96213 1471 1 O 21.5573 23.2003 12.8906 -0.0032683 0.00134266 0.00561963 13.5912 0.628557 9.20268 1472 2 H 22.183 23.319 12.1196 -0.00573049 0.00425163 0.00415461 -0.360084 2.81802 0.089564 1473 2 H 22.0608 23.3073 13.7481 -0.0040967 0.0155244 0.00425411 0.399946 2.66151 -0.0668795 1474 1 O 11.0381 17.285 4.61165 -0.00239936 -4.36292e-05 0.00339096 -3.96986 2.99092 6.70008 1475 2 H 11.0188 16.4169 5.10786 -0.0161114 0.00216937 0.00663078 4.81751 0.0914389 -0.568518 1476 2 H 10.138 17.4612 4.21313 0.000902469 0.0118281 0.00131091 -0.659929 -4.99459 0.037886 1477 1 O 9.3943 16.2232 21.5948 -0.00427908 0.00530948 0.005742 -3.12207 0.795648 2.01631 1478 2 H 10.3095 16.2875 21.1969 -0.00478591 -0.00278838 0.0034348 -0.457446 -1.32329 -0.231881 1479 2 H 8.71041 16.2652 20.8663 -0.00537407 0.000417104 0.00657808 -0.536063 -1.89136 0.436735 1480 1 O 11.7035 9.41944 22.1271 0.00113695 -0.00295396 -0.00137425 8.85145 -11.8584 -10.1866 1481 2 H 11.0542 10.0653 21.7253 -0.00343036 -0.0130085 -0.00998073 -6.44651 -5.24069 4.68559 1482 2 H 12.2133 9.87132 22.8592 0.00590554 0.0138112 -0.0151123 -4.47375 -1.27494 1.54588 1483 1 O 10.075 8.86297 24.4576 0.00516381 -0.00709922 -0.0030114 -9.41468 -1.61922 -4.82704 1484 2 H 10.6004 8.62659 0.343469 0.00655555 0.004015 -0.000775471 0.547071 1.83278 -0.877914 1485 2 H 10.6899 8.91949 23.671 0.00481477 -0.0107929 -0.00347073 -1.20222 2.08512 -0.563733 1486 1 O 20.7923 21.9529 21.5793 0.00286485 -0.000233129 0.00498999 6.58875 12.2342 4.11837 1487 2 H 20.2755 21.4281 22.2558 -7.30281e-05 0.00243564 0.00472552 0.501204 -3.88034 -3.36291 1488 2 H 20.1919 22.1978 20.8179 0.00241545 0.00978724 0.00863589 3.35912 -2.93138 -2.87077 1489 1 O 4.15379 21.594 18.9802 -0.00386594 0.00087257 -0.00103868 2.28247 1.24913 0.266377 1490 2 H 4.93505 21.2848 18.4379 -0.013636 -0.016224 -0.00524196 -0.718637 -0.174586 0.743024 1491 2 H 4.17079 21.1467 19.8745 -0.00109539 0.0110621 0.00393854 -0.510608 -1.02705 -0.905225 1492 1 O 1.74442 24.739 0.175875 0.00489158 0.00342373 0.00316384 0.365274 -3.25483 -2.89069 1493 2 H 2.41072 25.1278 0.812312 0.00116814 0.0064838 0.00509646 -0.00965311 -6.05806 3.29799 1494 2 H 0.829991 -0.140135 0.577377 0.00588725 -0.0174287 0.00805617 -0.176522 4.30972 -4.02525 1495 1 O 12.3626 16.3845 15.7057 -0.00277737 0.00301141 -0.000948369 3.41796 6.4206 -5.31146 1496 2 H 12.1292 16.875 14.8661 0.0132174 0.0102644 -0.00108038 0.653555 -0.453385 -0.0576686 1497 2 H 12.9447 16.9619 16.2783 -0.0225436 0.00209126 0.0199252 -5.23391 1.97055 0.118392 1498 1 O 3.76967 16.9667 18.4266 0.00448392 -0.00611749 0.00709731 -16.0509 -7.13831 0.0696775 1499 2 H 3.20479 17.705 18.7952 -0.0126085 -0.0146699 -0.00207101 3.94003 0.429872 2.85001 1500 2 H 4.0788 17.2106 17.5073 -0.00497167 -0.0122468 0.00232412 9.91646 4.6722 5.46407 1501 1 O 10.8981 4.40234 16.0093 -0.0021078 -0.000932278 -0.00137889 -5.00383 1.08213 3.31053 1502 2 H 10.0964 4.02866 16.476 0.00433542 0.00931793 0.0177282 3.32637 -0.546914 3.29886 1503 2 H 10.7151 5.34707 15.737 0.00949118 0.00678329 0.0177476 -0.91808 -2.6713 -3.88222 1504 1 O 9.64687 18.6302 19.1797 0.000728694 -0.00116984 -0.00183037 -3.85478 -0.0719113 2.11303 1505 2 H 10.3826 18.0966 19.5971 -0.00333118 -0.00836916 -0.00403399 0.285557 -0.603951 -2.01817 1506 2 H 8.869 18.0319 18.9872 -0.0134343 0.0105396 0.0193411 0.901862 1.65816 0.242436 1507 1 O 18.2391 8.60856 0.0394099 -0.00176027 -0.00368311 0.00169928 -12.1976 -3.12716 -1.25796 1508 2 H 17.617 7.84245 0.20107 0.019043 -0.0202805 0.00287787 -3.42812 4.3301 0.458797 1509 2 H 17.7845 9.29247 24.4003 -0.0264202 -0.00884784 0.0152042 4.58174 -2.7308 -3.89463 1510 1 O 19.9186 14.3612 24.186 0.00271201 -0.00461478 -0.00482623 1.85022 -9.07817 -4.05328 1511 2 H 20.3721 13.6643 24.7417 0.0160553 0.0182309 0.0128143 0.438368 1.37442 -2.48493 1512 2 H 20.5224 14.6356 23.4375 0.00225642 -0.0030221 -0.00452063 2.1021 8.3018 4.64071 1513 1 O 23.3984 23.6184 15.445 -0.0031298 0.00714012 -0.000753555 8.11615 -8.48566 -2.82126 1514 2 H 24.0406 24.3846 15.4222 0.0119966 -0.00588164 -0.0101534 -4.30759 1.86637 -3.09596 1515 2 H 23.2245 23.3573 16.3946 -0.0133844 0.0265585 0.00259566 -2.91621 8.46172 0.393466 1516 1 O 12.2656 21.2083 20.7445 -0.00379469 -0.00167064 0.00326099 -6.42166 -0.246665 6.77021 1517 2 H 12.9236 20.4552 20.7448 0.0224607 0.0214255 0.0139285 3.08767 7.33655 -1.08524 1518 2 H 12.5814 21.9266 20.1245 -0.0298641 -0.000330477 -0.00829863 -7.14555 -1.17364 -1.15363 1519 1 O 23.9684 0.139805 3.74018 5.19634e-05 0.00932728 -0.00265167 9.61342 0.652187 0.550374 1520 2 H 23.33 0.469474 3.04459 -0.00032849 -0.00751225 -0.0102327 2.11385 6.75649 3.04112 1521 2 H 24.0995 24.0859 3.63207 -0.0014429 0.00644494 0.0222781 -7.43441 0.857468 -2.88215 1522 1 O 11.3307 16.8768 0.400572 -0.00520709 0.00450286 0.0036788 3.51167 -6.83738 5.56289 1523 2 H 10.8246 17.1736 1.21051 0.00385526 -0.00515035 0.0128216 -4.49139 0.233597 -3.62589 1524 2 H 12.0683 17.5253 0.212231 0.00707052 -0.00573052 0.0167962 -2.57344 0.761879 -0.952235 1525 1 O 1.83774 22.6825 18.1482 0.0059391 0.00323803 0.00318659 -5.27277 -11.1707 9.19566 1526 2 H 1.79802 23.4123 18.8308 0.00728975 -0.0018362 0.00861274 0.0926029 3.92648 -4.57336 1527 2 H 2.52961 22.0122 18.4168 -0.00642623 -0.00822662 0.00633561 7.02527 7.10583 -1.61541 1528 1 O 19.4882 16.3361 1.03234 0.00130749 -0.00167959 -0.00355655 9.80544 -12.8489 0.747941 1529 2 H 19.993 16.1275 1.87006 -0.0106628 0.00902881 0.00623106 -4.49953 -1.96901 1.80586 1530 2 H 19.475 15.5294 0.44142 -0.0327596 -0.0244377 0.0282977 0.96788 7.79998 -0.699847 1531 1 O 19.6776 0.927031 21.9876 0.00971118 -0.00374504 -0.00103609 -7.77447 3.83261 -0.448016 1532 2 H 20.4089 0.286684 22.2227 0.0163628 0.00461802 0.000747816 -0.055085 3.22118 5.46224 1533 2 H 19.8008 1.24293 21.0468 0.0191358 0.0122088 0.00562059 1.74607 -1.96128 0.532093 1534 1 O 17.9493 16.8158 20.8664 -0.00202813 0.00188681 -0.00922262 -6.37212 4.99239 3.37091 1535 2 H 17.9293 16.0972 21.5616 0.0126159 0.00387133 -0.00685016 1.72579 0.337326 -0.497797 1536 2 H 17.4064 16.5306 20.0765 0.0197481 -0.0199399 -0.0161913 5.37247 0.212014 -0.651184 ITEM: TIMESTEP 50033 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0495031 24.8839 -0.0495031 24.8839 -0.0495031 24.8839 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3585 23.2344 20.8647 -0.0044894 -0.00382881 0.00234309 -4.52961 -1.61566 5.39277 2 2 H 18.2031 22.8856 20.4582 0.000987156 0.000787026 0.00992584 -0.470201 4.63355 -3.42135 3 2 H 17.4022 23.1368 21.8591 -0.00802767 0.00716242 0.00351173 4.10439 -0.359816 -0.219204 4 1 O 2.25766 19.0751 19.4948 -0.00505717 0.00229027 -0.00158169 -2.53494 2.6494 -3.83809 5 2 H 2.28157 19.5269 18.6029 0.00649898 0.000362731 -0.00215684 4.99878 -0.543139 -0.0742927 6 2 H 2.12461 19.7596 20.2117 0.00668049 0.00601738 -0.0030722 3.85793 0.568459 -0.416593 7 1 O 4.17324 3.12609 0.878155 0.000413042 -0.000810265 0.00118953 7.8569 -3.63777 -1.88955 8 2 H 4.02215 2.13873 0.828851 0.0109655 -0.00202944 -0.00581917 -7.03944 1.10312 4.62897 9 2 H 3.67319 3.57716 0.138814 -0.014517 0.000257805 0.0120507 -1.92645 -0.275044 2.62405 10 1 O 6.7264 23.2027 24.9076 0.00261264 -0.00360949 0.00213192 7.86663 0.327186 -2.75387 11 2 H 6.79993 22.3933 0.556891 0.0088786 0.0033131 0.0108792 -0.908781 -4.94445 -7.60726 12 2 H 7.5568 23.2943 24.3579 -0.014925 -0.0254701 -0.0278217 -4.82151 -1.12652 -0.993593 13 1 O 7.66656 2.53902 4.36131 -0.0012156 3.51459e-05 -0.00178055 -7.8487 5.06592 9.71995 14 2 H 8.59143 2.17332 4.25632 -0.00873619 -0.0113494 -0.0273645 -3.41577 0.282092 -5.53544 15 2 H 7.25899 2.17887 5.20055 0.0105776 -0.00979405 -0.000369879 2.45014 -3.04077 -0.0992383 16 1 O 17.5115 14.9818 22.9321 -0.000175663 0.00219122 1.85021e-05 8.95986 -1.45524 -9.39852 17 2 H 18.3777 14.7766 23.388 -0.00478955 8.40039e-05 0.00767449 -1.07961 -1.08852 1.60818 18 2 H 17.3894 14.3643 22.155 0.0147978 0.0159263 -0.0131684 1.11338 -1.12574 1.97933 19 1 O 14.3881 22.7046 23.1781 -0.00512137 -0.00652184 -0.00220912 -8.25048 1.07909 -11.0015 20 2 H 14.8879 21.899 23.4965 0.0111193 0.0065519 0.00513745 -2.70185 2.05081 4.00171 21 2 H 13.9431 22.4978 22.3067 0.0234191 -0.0141883 -0.0148891 -0.183366 -1.30071 2.33447 22 1 O 16.7325 1.63384 22.3062 -0.00783686 0.00635896 0.00203119 10.0445 -2.08759 -12.4268 23 2 H 16.2931 1.55427 21.4114 -0.00350268 0.0133285 -0.000633332 2.38343 2.58782 -1.6686 24 2 H 17.6937 1.36848 22.2303 -0.0111495 -0.00702511 0.00760884 1.26911 4.30071 -1.00622 25 1 O 1.23061 3.56914 0.0873931 -0.00162239 0.00240709 -4.34807e-05 2.17401 2.50498 -0.241023 26 2 H 0.630275 3.0836 24.3852 -0.0289454 0.011307 0.0190733 1.80369 2.13004 1.44027 27 2 H 1.28071 4.53362 24.7612 -0.00650763 0.00436248 0.00655018 2.00567 0.5552 2.5345 28 1 O 6.26876 14.0357 3.98459 -0.00340766 -0.00131291 -0.00321641 7.45481 4.55248 -10.2903 29 2 H 7.01571 13.7763 3.37228 0.00699842 -8.2588e-05 0.00905671 -1.08032 2.77464 -2.54582 30 2 H 6.0204 14.9906 3.82151 0.01912 0.00758516 0.0148174 -6.16367 -3.39364 1.4907 31 1 O 8.68991 1.39516 21.5229 0.00342363 -0.00662909 0.00457567 7.44559 -13.1997 12.697 32 2 H 8.69939 0.954359 20.6252 0.0161745 0.000421873 0.00136314 6.5565 9.81208 -3.73135 33 2 H 7.75139 1.43182 21.8663 0.000484828 -0.0226361 -0.00194864 -2.43439 3.82753 -9.86775 34 1 O 8.0449 8.66977 6.27347 -0.00181464 0.00478847 -0.00171629 -5.39642 -2.75145 -8.29377 35 2 H 8.88616 9.20904 6.23325 -0.00517921 0.00900294 -0.0139881 -1.4998 1.00173 2.07271 36 2 H 7.26987 9.24035 6.00163 -0.0101749 0.00415117 0.0211724 -0.322906 1.07783 7.39164 37 1 O 7.32684 9.09731 23.7685 0.00622375 -0.00177408 0.00373342 6.29596 -6.97648 15.4373 38 2 H 6.79498 9.0004 24.6099 0.0031629 0.038276 0.00637788 2.29494 -4.85129 -2.99517 39 2 H 8.30258 9.06474 23.9854 0.00534662 0.00653575 0.00862503 0.832779 -0.326319 -2.07692 40 1 O 17.2982 0.55855 15.4323 -0.00227504 -0.00509933 0.000110605 -2.20951 -4.87909 10.5096 41 2 H 17.7453 0.107421 14.6598 4.92801e-05 0.00682276 -0.00539814 -0.83423 4.6126 -2.03797 42 2 H 17.9294 0.596242 16.2071 0.00137538 -0.00118838 -0.0031481 2.20336 1.21682 -1.46028 43 1 O 19.7771 1.76516 2.89878 0.00249312 0.00222426 -0.00225475 5.9005 4.20055 2.90382 44 2 H 18.9493 2.00984 2.39379 -0.00567037 0.00975183 0.0149227 0.447357 0.0828704 1.99239 45 2 H 19.8378 0.770022 2.9772 -8.67795e-05 0.00139379 -0.0116691 -0.220484 0.498279 0.497164 46 1 O 23.8581 1.2864 6.06676 0.000298198 -0.0118221 -0.00627482 -8.52276 1.6828 7.15561 47 2 H 23.8251 0.714105 5.24729 -0.0336164 -0.0108317 -0.00553728 1.7389 7.70171 -1.53552 48 2 H 22.951 1.66912 6.24274 0.0105353 -0.00185186 0.0244376 2.4614 0.811399 -1.41683 49 1 O 22.3267 8.76278 12.4132 -0.00429578 0.00084313 0.0022884 5.75529 5.63225 5.19293 50 2 H 22.186 7.77938 12.298 0.000638177 0.00279045 -0.0197299 3.68265 1.16461 0.205924 51 2 H 21.6411 9.12597 13.0441 -0.0231248 -0.0117731 -0.011084 -4.44088 0.756292 -7.80275 52 1 O 2.47752 3.99867 22.091 -0.00153186 0.00443877 -0.0022758 7.1988 -0.314504 7.12017 53 2 H 2.28583 3.08881 22.4592 -0.0130995 0.00546962 -0.00595691 -2.406 1.04319 0.578773 54 2 H 2.82386 3.91399 21.1566 0.00619607 0.00327057 0.000766034 -0.993936 -1.66155 0.256171 55 1 O 5.11815 9.21942 4.25057 0.00593183 -0.00377841 -0.00771101 -0.579609 12.1985 -4.05535 56 2 H 5.91855 9.79243 4.07404 0.0046801 0.00668574 0.0209525 0.764791 -3.91987 0.973156 57 2 H 4.55704 9.16692 3.42441 0.00552145 0.0372849 -0.0100058 3.11862 -3.62009 2.83349 58 1 O 11.3538 10.5584 8.76317 0.000651946 -0.00633146 -0.0052486 -5.1017 17.8649 -18.0774 59 2 H 10.9032 9.94302 9.40997 -0.00208747 0.00591725 0.00442529 9.40174 -5.35419 -1.50571 60 2 H 10.8356 10.5809 7.90812 -0.00392274 -0.0108879 -0.00250675 -1.63178 -5.13759 -0.351379 61 1 O 6.36262 13.8937 20.3098 -0.000386093 0.00127195 -0.000543622 -3.33771 -5.20397 -4.01797 62 2 H 6.40288 13.7119 21.2924 0.000310568 -0.0151912 -0.0036762 0.294175 3.48719 -0.271825 63 2 H 6.64121 13.075 19.8076 -0.0291899 0.00036088 -0.0149861 5.40166 2.71751 2.91531 64 1 O 20.0514 23.9686 3.38891 -0.00982001 -0.0024332 0.000433413 -1.06007 1.7118 -16.159 65 2 H 19.8782 23.959 4.37382 -0.00984559 0.00203751 0.000401465 3.9333 1.41797 -0.365209 66 2 H 19.2482 23.6199 2.90576 -0.00745456 -0.0103537 0.00236622 -1.58724 -1.32081 2.93019 67 1 O 20.8052 8.40795 24.8744 0.000179419 0.000317308 0.00624831 7.23605 -2.61868 1.43434 68 2 H 21.1778 8.68667 0.826314 -0.00851932 0.0046235 0.00847175 -0.66393 0.873253 -0.0496175 69 2 H 19.8095 8.34007 0.00483153 -0.00305802 0.0322306 -0.0120044 3.2503 3.50913 -4.08328 70 1 O 4.46086 5.21011 2.62271 0.00177702 0.0041474 0.000243991 3.06701 -0.732618 2.95441 71 2 H 3.63558 5.74471 2.44037 0.00447977 0.00848042 0.00109386 -0.0431473 0.0345445 1.91727 72 2 H 4.50584 4.43922 1.98723 -0.00888924 -0.00261864 0.00782213 -2.63833 -1.09111 2.09777 73 1 O 23.9308 8.81135 2.39667 -5.03535e-05 0.00062241 0.00290833 12.6367 0.414914 5.79674 74 2 H 24.3761 7.9679 2.69731 0.0208969 0.0038838 -0.0191875 -2.88078 -0.160061 -2.27294 75 2 H 24.0847 9.52971 3.07521 0.00961948 -0.00443195 0.00596008 0.996943 -1.69053 1.6621 76 1 O 10.1836 14.3364 13.8076 0.0048846 -0.00487302 0.0011358 10.5286 7.04249 -1.19911 77 2 H 9.69138 14.7871 13.0628 0.00932901 -0.00619164 -0.00251331 -5.8227 -5.55558 0.721167 78 2 H 10.0277 14.8354 14.6601 -0.0116984 -0.0116539 0.0019788 -2.23002 -0.541402 -0.953 79 1 O 17.243 9.87128 6.37098 -0.00354002 0.00706461 -0.00294866 6.08397 -6.24248 -8.06579 80 2 H 17.4024 10.3109 7.25496 0.0298277 0.013411 -0.0121564 -5.10694 -3.02144 -1.60479 81 2 H 17.526 8.91331 6.41927 0.00262486 0.00869772 -0.00810703 -1.11643 -0.754683 -2.51833 82 1 O 9.69706 14.1276 23.841 0.00446977 -0.00119584 0.00115077 -1.958 9.86101 -0.406324 83 2 H 9.56881 14.8025 23.1143 0.00426183 0.00283472 0.00501874 -1.39885 -2.6804 -2.74313 84 2 H 10.0332 14.5844 24.6647 0.0231343 -0.00871626 -0.00236454 -2.04745 4.18187 -2.45385 85 1 O 9.81473 10.7436 5.91006 -0.00328091 -0.000119499 -0.0010969 6.32237 -0.476872 4.21021 86 2 H 10.5956 10.4716 5.34763 0.0157127 0.0118228 0.0196348 -0.53164 -0.432077 3.18988 87 2 H 9.20252 11.3234 5.37231 0.00912658 0.00175792 -0.0130644 1.24904 -0.894209 -0.26419 88 1 O 17.5092 2.45099 1.54781 0.00203352 -0.0054668 0.00410562 0.553256 -0.542088 -14.7473 89 2 H 16.7222 3.00563 1.27725 -0.0070089 -0.0136113 0.0140328 -1.01692 2.03326 8.64837 90 2 H 17.2553 1.48377 1.53574 0.0154975 -0.0088478 -0.00499818 -4.83158 1.85351 7.01188 91 1 O 21.3854 9.39539 2.54561 -0.00274746 -0.000275102 0.000979524 -6.46377 -8.47158 3.26748 92 2 H 22.3507 9.14376 2.47573 -0.00155062 0.00892396 -0.0145417 -1.06761 0.440682 -1.00087 93 2 H 20.9167 8.75369 3.15285 0.00526756 -0.0267034 -0.0209261 -0.450792 -1.2626 -5.55311 94 1 O 7.64913 11.4271 19.5285 -0.00154374 0.00534482 0.00420895 -4.57944 -2.6733 -2.40831 95 2 H 7.12182 10.9566 20.2361 0.00289744 0.00535592 0.00742577 0.421007 2.04754 1.72881 96 2 H 7.2106 11.2909 18.6401 -0.000759956 -0.00414035 0.00535223 -3.06323 0.456728 1.38657 97 1 O 0.83995 17.0796 20.4883 -0.00195281 0.000874391 0.000951869 -13.7338 6.66083 -14.8137 98 2 H 24.8335 17.18 20.1616 0.00339126 0.00296245 -0.013589 -0.916241 2.17202 1.59488 99 2 H 1.40466 17.8129 20.1095 0.00337711 0.00527715 0.0176213 -2.21027 1.4276 1.11931 100 1 O 9.57308 16.0059 16.3003 -0.00246399 -0.000470453 -0.000676802 4.80511 -4.80363 -2.89017 101 2 H 10.5022 16.3686 16.3731 -0.00649191 0.00932681 0.00102314 0.540047 -1.68704 -0.298766 102 2 H 9.5413 15.0885 16.6971 0.005438 0.00113587 0.00350045 -1.28638 0.376072 0.726489 103 1 O 1.40688 10.4072 18.0114 -0.00403048 -0.00424002 0.00500515 -11.9971 -2.59744 13.0918 104 2 H 2.09824 10.8946 18.5449 -0.00732241 0.00471606 0.000950562 5.21342 0.606063 -8.14572 105 2 H 0.572784 10.957 17.9651 -0.00313262 -0.00434539 -0.0107766 3.22054 4.55396 -1.42199 106 1 O 3.28571 16.783 23.226 0.000981822 -0.00229568 0.000953698 1.66208 4.76216 4.26214 107 2 H 2.66683 16.9872 23.9846 0.00617448 0.00168389 0.00403325 -2.22175 0.523023 -1.87346 108 2 H 2.79429 16.2666 22.5246 -0.00308923 -0.00810282 0.00817585 2.64059 -0.32231 -0.67902 109 1 O 19.5867 9.87268 10.4947 0.00250969 -0.000132714 0.000610819 -5.8311 -7.2471 -3.01109 110 2 H 19.0671 9.6768 11.3265 0.0100346 0.00575517 0.00661624 -0.353435 -0.518688 -0.57963 111 2 H 19.6381 9.04772 9.93175 0.00235662 -0.00559445 0.00872236 0.373916 -0.196783 -0.0709743 112 1 O 13.456 13.697 17.0358 0.00261258 0.00517972 0.0031451 -3.64036 1.40092 -4.74312 113 2 H 13.3357 12.9549 17.6953 -0.0193503 0.0193406 0.0150138 6.12871 0.958377 -1.19552 114 2 H 13.2963 14.5744 17.4884 -0.0176332 0.0144982 -0.022246 -0.815291 -1.61101 -3.31771 115 1 O 17.0391 9.42917 3.59539 0.000601705 0.000391839 -0.00478044 -8.68934 4.97755 8.74997 116 2 H 17.6048 10.1571 3.20786 -0.00622624 0.00963961 0.00272826 3.03963 -6.54093 -5.85675 117 2 H 17.0073 9.52557 4.5903 -0.0246958 0.00755008 -0.0063272 5.0034 3.35993 -1.26325 118 1 O 21.417 10.7719 23.0588 0.00185803 0.00338318 -0.00173759 -1.79157 -7.67396 -1.1795 119 2 H 20.927 10.2832 23.7807 -0.00750742 0.00430463 -0.00755807 2.50191 -3.23835 -0.59288 120 2 H 21.2014 10.3613 22.1728 -0.0151155 0.025363 -0.00769868 0.328938 3.58358 0.142998 121 1 O 23.0185 15.1343 4.34542 0.00339296 0.0086937 0.000772809 4.50736 -3.04983 5.23755 122 2 H 23.2793 14.392 4.96269 0.00361184 0.0115495 0.00400237 -0.688661 0.0418732 0.929204 123 2 H 23.8279 15.4631 3.85869 0.00329956 0.00704232 -0.000350849 -0.241491 -5.3973 -4.00456 124 1 O 17.5736 10.2488 22.7259 0.00538846 -0.00112254 -0.00150491 1.44518 5.73034 0.00141752 125 2 H 16.6911 10.712 22.8084 0.0143941 0.0176425 -0.0112467 1.06827 -1.03828 2.72015 126 2 H 17.6217 9.77785 21.845 0.0118583 0.0121539 -0.00818244 -0.846625 -1.98123 1.93492 127 1 O 2.63906 14.1016 24.1847 0.00140737 0.00316075 -0.00541481 -3.07254 -2.12913 0.252888 128 2 H 2.75517 14.7288 0.0215693 0.0193035 0.00454903 -0.00931796 -2.94607 -1.0566 0.111337 129 2 H 2.30161 14.6075 23.3908 0.0200297 0.00865733 -0.00972992 2.45884 -2.34815 -1.30588 130 1 O 8.36852 17.0746 24.1409 -0.00590883 0.00224875 0.0062412 -4.00332 4.67493 1.24975 131 2 H 8.98693 17.1306 24.9248 -0.0091872 0.000885248 0.00883782 1.04394 -1.75334 -0.87399 132 2 H 8.86236 17.3254 23.3082 0.000233938 -0.00655424 0.00733396 0.748457 -7.43031 -1.29453 133 1 O 16.0974 6.64108 21.3189 -0.00483192 0.00292788 -0.00310824 -0.671856 5.15744 -5.21412 134 2 H 15.2336 7.09006 21.5479 0.00487915 0.0140388 0.0115377 -1.98561 -4.29165 -3.22436 135 2 H 16.2526 5.8775 21.9458 0.00179963 0.00839507 0.00179487 2.47965 0.413285 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-8.79978 5.02932 1523 2 H 10.8275 17.1688 1.22177 0.00190753 -0.00489494 0.0112477 -4.89284 0.995938 -3.95501 1524 2 H 12.0748 17.5201 0.227958 0.00595312 -0.00531231 0.0163674 -2.80917 1.252 -1.11039 1525 1 O 1.84285 22.6863 18.1519 0.00578328 0.00295447 0.0034139 -6.62363 -10.505 8.20003 1526 2 H 1.80457 23.4121 18.8389 0.00737364 -0.000197588 0.00674127 0.313235 3.96872 -4.44235 1527 2 H 2.52394 22.0061 18.4232 -0.00336939 -0.00525797 0.00565766 7.70262 7.19672 -1.64988 1528 1 O 19.4901 16.3346 1.02798 0.00154425 -0.00201669 -0.00350069 8.30662 -12.9384 3.51174 1529 2 H 19.9819 16.1364 1.87592 -0.0123764 0.00821973 0.00686999 -3.75977 -1.92753 1.27417 1530 2 H 19.443 15.5068 0.468718 -0.0321256 -0.0211175 0.0276164 2.0796 8.19301 -2.57687 1531 1 O 19.6877 0.922515 21.9872 0.00951328 -0.00364387 -0.0010439 -7.3275 3.89208 -0.153441 1532 2 H 20.4258 0.291104 22.2253 0.0163104 0.00594761 0.00298749 -0.193989 3.18642 5.32972 1533 2 H 19.8208 1.25393 21.0531 0.0197304 0.0113324 0.00579521 1.12318 -2.25884 0.310566 1534 1 O 17.9476 16.8181 20.8579 -0.00218949 0.00201071 -0.00913798 -5.97579 4.49057 3.07001 1535 2 H 17.9427 16.1014 21.5553 0.0132906 0.00406984 -0.00702023 1.52823 0.620036 -0.323185 1536 2 H 17.4277 16.511 20.0607 0.0219001 -0.0196917 -0.0163729 5.00147 0.979543 -0.227685 ITEM: TIMESTEP 50034 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0504587 24.8848 -0.0504587 24.8848 -0.0504587 24.8848 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3543 23.2313 20.8678 -0.00460022 -0.00387233 0.00248561 -3.96394 -1.72807 5.51644 2 2 H 18.2044 22.8882 20.468 0.00079425 0.00273229 0.00847568 -0.459068 4.73984 -3.56379 3 2 H 17.3954 23.1447 21.8633 -0.00633076 0.00699016 0.00343051 4.07014 -0.468462 -0.171286 4 1 O 2.25179 19.078 19.4937 -0.00511069 0.00236416 -0.00167906 -1.57869 3.01051 -3.61489 5 2 H 2.28833 19.5277 18.6012 0.00845948 7.60283e-05 -0.00217857 4.44944 -0.838241 -0.0309561 6 2 H 2.1313 19.7663 20.2091 0.0081464 0.00618573 -0.0032398 3.20715 0.24422 -0.391741 7 1 O 4.17313 3.12452 0.878436 0.000610386 -0.00090364 0.0011434 7.23775 -3.5068 -1.63384 8 2 H 4.03101 2.13614 0.823104 0.00805532 -0.00163677 -0.00384809 -6.98062 0.788477 4.86718 9 2 H 3.6576 3.57669 0.150469 -0.015202 0.000139852 0.0131082 -1.37775 -0.293251 2.47428 10 1 O 6.72868 23.2 24.9107 0.00282405 -0.00361289 0.00204643 8.31229 -0.601138 -3.7767 11 2 H 6.80819 22.3963 0.565283 0.00845162 0.00120716 0.00775523 -1.14641 -5.20216 -7.44299 12 2 H 7.5405 23.2694 24.3308 -0.0169406 -0.0256896 -0.0281004 -4.8939 0.062387 -0.3564 13 1 O 7.66488 2.53836 4.35904 -0.00141249 0.000153655 -0.00153151 -7.21452 3.99791 9.31987 14 2 H 8.58169 2.16125 4.22718 -0.0101736 -0.0110913 -0.0294671 -3.51275 0.95881 -4.60263 15 2 H 7.26968 2.16766 5.19961 0.0115339 -0.0109306 -0.000436588 2.16064 -2.438 -0.222291 16 1 O 17.5118 14.9841 22.9328 7.35878e-05 0.00216399 -0.000228868 10.1024 -0.618926 -9.52051 17 2 H 18.3731 14.7767 23.3968 -0.00521752 -0.000413284 0.00826871 -0.983715 -1.30763 1.25693 18 2 H 17.4048 14.3801 22.1429 0.015145 0.0153692 -0.0122891 0.563354 -1.5546 2.25461 19 1 O 14.383 22.6989 23.1766 -0.00531843 -0.00647192 -0.0024954 -6.84128 2.71352 -10.902 20 2 H 14.8987 21.9067 23.5033 0.00982477 0.00729635 0.00674715 -3.53317 1.53793 3.75587 21 2 H 13.9666 22.4841 22.293 0.0232306 -0.0146836 -0.0138787 -0.718878 -1.08961 2.53037 22 1 O 16.7251 1.63935 22.3089 -0.00757675 0.00629815 0.00170415 9.81835 -2.53837 -12.5782 23 2 H 16.2904 1.5673 21.4111 -0.00249682 0.0144423 -0.00131875 2.46244 2.78196 -1.63425 24 2 H 17.6833 1.3615 22.2385 -0.0105634 -0.00515956 0.00715341 1.55216 4.68669 -1.18642 25 1 O 1.22816 3.5709 0.0864014 -0.00158552 0.00248305 -3.87327e-05 0.639247 3.31403 0.603981 26 2 H 0.6008 3.09463 24.4055 -0.0278927 0.0120576 0.0194415 3.26169 1.48949 0.338686 27 2 H 1.27376 4.5375 24.7692 -0.0056387 0.00456109 0.00748219 2.17964 0.402839 1.95799 28 1 O 6.26498 14.0346 3.98059 -0.0031972 -0.00119996 -0.00345654 8.62794 4.08126 -8.08767 29 2 H 7.02207 13.7769 3.38012 0.00650449 0.00105946 0.00791543 -1.29794 2.7283 -2.95119 30 2 H 6.03775 14.9977 3.83598 0.0164029 0.00617913 0.015174 -6.9239 -3.3794 0.230981 31 1 O 8.69315 1.38752 21.5283 0.00361938 -0.00698444 0.00489165 7.53887 -14.0036 11.4876 32 2 H 8.71664 0.955939 20.6264 0.0187335 0.00449666 -7.54872e-05 5.77759 9.82232 -3.20032 33 2 H 7.75101 1.40914 21.863 -0.000473851 -0.0209014 -0.00598011 -2.18487 4.52544 -9.55831 34 1 O 8.04268 8.67423 6.27118 -0.00195851 0.00471867 -0.00193513 -5.61409 -2.56871 -8.44994 35 2 H 8.88039 9.21801 6.21921 -0.00579517 0.00943276 -0.0131058 -1.46951 1.07157 2.17538 36 2 H 7.25923 9.24449 6.02385 -0.0102319 0.00450816 0.0242602 0.0457049 0.64333 7.49186 37 1 O 7.33276 9.09519 23.7733 0.00638032 -0.00193162 0.00412051 5.70281 -5.07944 14.183 38 2 H 6.79819 9.0374 24.6166 0.00410605 0.0360357 0.00524753 2.25037 -5.93429 -2.44984 39 2 H 8.30778 9.07095 23.9944 0.00568854 0.00625289 0.00774965 0.816035 -1.03504 -2.13897 40 1 O 17.2963 0.552478 15.4327 -0.00232173 -0.00522157 0.000378696 -1.36974 -4.48996 9.99472 41 2 H 17.7456 0.114258 14.6541 -0.000332616 0.00872331 -0.00620494 -1.00592 4.54686 -1.85092 42 2 H 17.9317 0.5944 16.2039 0.00222052 -0.000754376 -0.00370853 1.86927 0.874136 -1.24092 43 1 O 19.7802 1.76663 2.89583 0.00264333 0.00233284 -0.00217419 5.59758 4.11212 3.24906 44 2 H 18.9442 2.01882 2.40836 -0.00540112 0.00975463 0.0156194 0.848653 -0.0669654 1.36833 45 2 H 19.8383 0.770627 2.96491 -0.00018419 0.00160163 -0.0114026 -0.248908 0.503523 0.783961 46 1 O 23.8591 1.27375 6.06009 6.93533e-05 -0.0117602 -0.00604931 -8.97836 3.00677 10.067 47 2 H 23.7928 0.703975 5.24088 -0.0326464 -0.0075403 -0.00626311 2.92679 8.15532 -1.96322 48 2 H 22.9629 1.66661 6.26641 0.0114308 -0.00159856 0.0236553 1.85643 0.40866 -2.34642 49 1 O 22.3233 8.76341 12.4155 -0.004153 0.000988313 0.00241421 5.14754 5.47482 4.43854 50 2 H 22.1882 7.78205 12.2783 0.00214411 0.00325775 -0.0194661 3.5738 1.08776 1.06021 51 2 H 21.6177 9.1141 13.0315 -0.0247013 -0.0113323 -0.0142932 -3.16084 1.36485 -7.66348 52 1 O 2.47532 4.00246 22.0895 -0.00134498 0.00443134 -0.00208669 7.0882 -0.236403 7.33454 53 2 H 2.27146 3.09378 22.4541 -0.0140976 0.00594069 -0.0056804 -2.40661 1.228 0.752112 54 2 H 2.82911 3.91627 21.1581 0.00578721 0.00253924 0.000875356 -0.974631 -1.86155 0.270781 55 1 O 5.12351 9.21556 4.24218 0.00590655 -0.00343607 -0.00778696 -1.33072 13.9699 -1.78348 56 2 H 5.92289 9.7981 4.09456 0.00505019 0.0049628 0.0211619 1.01961 -4.38043 0.0408564 57 2 H 4.5626 9.20321 3.4143 0.00687047 0.0355846 -0.00898612 3.38294 -4.56356 2.07721 58 1 O 11.3543 10.5522 8.75741 0.000513326 -0.00586143 -0.00572392 -5.4976 18.0587 -18.2958 59 2 H 10.9029 9.94764 9.41385 0.00176057 0.00367745 0.00382239 9.13944 -5.43678 -1.39823 60 2 H 10.8313 10.5688 7.9052 -0.00462052 -0.0130233 -0.0026125 -1.73141 -5.15465 -0.158792 61 1 O 6.36172 13.8951 20.3098 -0.000486901 0.00114734 -0.000654391 -4.37371 -4.32097 -4.45593 62 2 H 6.40279 13.6975 21.2893 0.000489157 -0.0137359 -0.00376071 0.566428 3.5213 -0.136277 63 2 H 6.6127 13.076 19.7937 -0.026767 0.00139482 -0.0137706 6.26584 2.26457 2.93826 64 1 O 20.0422 23.9671 3.38844 -0.0098421 -0.00238581 7.87585e-06 -0.668426 1.90321 -16.3848 65 2 H 19.8697 23.9622 4.37353 -0.00818036 0.00254038 0.000245591 4.08814 1.00558 -0.385767 66 2 H 19.241 23.6102 2.908 -0.00812299 -0.0108212 0.00357062 -1.63544 -0.934591 2.87379 67 1 O 20.8062 8.40793 24.8817 0.000357408 0.000266382 0.00628262 6.37737 -1.27492 1.21427 68 2 H 21.1698 8.69119 0.833887 -0.00879881 0.00495129 0.00845189 -0.684873 0.707295 -0.0439932 69 2 H 19.8077 8.37271 -0.00897198 -0.00159759 0.033262 -0.0136153 3.786 1.46879 -3.68165 70 1 O 4.46207 5.2137 2.62225 0.00185088 0.00411226 0.000323683 2.58875 -1.93867 3.14145 71 2 H 3.63938 5.75269 2.4411 0.00449184 0.00852606 0.00187554 0.102406 0.187425 1.84951 72 2 H 4.49579 4.43576 1.99469 -0.00991607 -0.0029659 0.00859831 -2.31159 -0.582836 1.64418 73 1 O 23.9318 8.8117 2.39888 0.000285972 0.000639584 0.00305108 13.0856 0.901001 5.13259 74 2 H 24.3974 7.9714 2.6769 0.0195776 0.00377564 -0.0200148 -3.47071 -0.360137 -1.71825 75 2 H 24.0954 9.5247 3.0808 0.00992856 -0.00518823 0.00671775 0.494729 -1.9547 1.99018 76 1 O 10.1884 14.3318 13.8088 0.00515001 -0.00468228 0.00110663 9.78929 7.52695 -1.02702 77 2 H 9.69929 14.7799 13.0605 0.0069419 -0.00849481 -0.00224601 -5.67723 -5.54374 0.566216 78 2 H 10.0153 14.8238 14.6621 -0.0125193 -0.011884 0.00157707 -1.72825 -0.570326 -0.982205 79 1 O 17.2399 9.87807 6.36746 -0.00336308 0.0069067 -0.00318354 7.43446 -5.80716 -9.90943 80 2 H 17.4316 10.3236 7.24208 0.0273031 0.0120749 -0.012562 -7.05072 -3.41336 -0.352709 81 2 H 17.5288 8.92158 6.41018 0.00207584 0.00836374 -0.00905667 -1.52833 -0.852459 -2.05948 82 1 O 9.7013 14.1266 23.8431 0.00442151 -0.000936166 0.00113824 -1.71484 9.9943 -0.546873 83 2 H 9.57256 14.805 23.1196 0.00364002 0.00171901 0.00386475 -1.5963 -2.69494 -2.8161 84 2 H 10.0557 14.5767 24.6628 0.0222277 -0.0069232 -0.00335016 -2.31514 4.4558 -2.29595 85 1 O 9.81134 10.7434 5.90852 -0.00310083 -0.000130403 -0.000984837 7.43758 -0.357569 4.35628 86 2 H 10.6111 10.4832 5.36738 0.015361 0.0115985 0.0208014 -1.15908 -0.645609 2.43623 87 2 H 9.21166 11.3249 5.35865 0.00957315 0.00137322 -0.01308 0.904988 -0.95904 0.185773 88 1 O 17.5116 2.44476 1.55089 0.00204044 -0.00546991 0.00372353 -0.0160362 0.282528 -14.4595 89 2 H 16.7154 2.99172 1.29223 -0.007332 -0.0127477 0.0175682 -0.541663 2.1247 8.3907 90 2 H 17.2701 1.47447 1.53137 0.0134246 -0.00813371 -0.00207501 -5.15261 1.58513 7.07212 91 1 O 21.3832 9.39478 2.54588 -0.00290986 -0.000512656 0.00105966 -5.96748 -9.69787 2.86509 92 2 H 22.3497 9.15252 2.46022 -0.00198222 0.00911411 -0.0147963 -1.0124 0.477734 -0.22916 93 2 H 20.9226 8.72645 3.13006 0.00503333 -0.0269798 -0.0231216 -0.676539 -0.0759281 -5.03128 94 1 O 7.64716 11.4323 19.5332 -0.00166427 0.00526635 0.00415005 -4.64446 -3.30724 -2.07993 95 2 H 7.1244 10.9623 20.2445 0.00302273 0.0062073 0.00810913 0.183378 2.05611 1.5658 96 2 H 7.2088 11.2868 18.6462 -0.00201326 -0.00392614 0.0059137 -2.97599 0.57441 1.3202 97 1 O 0.83693 17.0809 20.4897 -0.00230095 0.00104185 0.00056763 -12.8999 6.15012 -14.5695 98 2 H 24.8376 17.1837 20.1489 0.00296979 0.00383232 -0.0128491 -1.11378 2.02019 1.96675 99 2 H 1.40674 17.8189 20.128 0.00242584 0.00583817 0.0180215 -2.37256 1.27698 0.813083 100 1 O 9.57046 16.0056 16.2999 -0.00234459 -0.000589702 -0.000745599 4.31755 -4.31852 -2.37413 101 2 H 10.4957 16.3778 16.3744 -0.0062413 0.00859309 0.000826404 0.665926 -1.84606 -0.648958 102 2 H 9.54625 15.0899 16.7011 0.0048964 0.00127794 0.00377336 -1.32197 0.30876 0.589369 103 1 O 1.40185 10.4028 18.017 -0.00434152 -0.00429573 0.00534229 -11.8069 -1.67941 12.7127 104 2 H 2.09121 10.8993 18.5446 -0.00513233 0.00485646 -0.0024044 5.3376 0.0716326 -8.01985 105 2 H 0.569412 10.9535 17.9545 -0.00184613 -0.00256017 -0.0112601 2.97762 4.04705 -0.910305 106 1 O 3.28601 16.7811 23.2278 0.00103035 -0.0021679 0.00107333 2.0529 5.00163 4.89149 107 2 H 2.6718 16.9893 23.9891 0.00520477 0.00195946 0.00321918 -2.44923 0.80522 -2.04812 108 2 H 2.79101 16.2587 22.5334 -0.00199732 -0.00815485 0.00783769 2.61999 0.0695745 -0.948346 109 1 O 19.5897 9.87226 10.4951 0.00236092 -0.000321403 0.000529334 -5.53738 -7.18453 -3.21857 110 2 H 19.0776 9.68223 11.3329 0.00981071 0.0055542 0.00632933 -0.723074 -0.448268 -0.801231 111 2 H 19.6411 9.04183 9.94027 0.00245302 -0.00564978 0.00864473 0.0912029 -0.0711958 -0.3009 112 1 O 13.4586 13.7023 17.0392 0.00250376 0.00522669 0.00300783 -4.67247 2.21233 -5.74327 113 2 H 13.3177 12.9745 17.7105 -0.0166719 0.0197066 0.0146133 6.77248 0.810333 -0.730809 114 2 H 13.2785 14.5887 17.4659 -0.0179159 0.0137586 -0.0235365 -0.550973 -1.94901 -2.90605 115 1 O 17.0399 9.4294 3.59005 0.000360013 0.000521254 -0.00455304 -9.79313 4.92178 8.62241 116 2 H 17.5996 10.1652 3.20867 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0.00859795 0.0197089 2.92482 -1.15021 1.45484 1503 2 H 10.7328 5.35738 15.7695 0.00817667 0.00458934 0.0139456 -2.27887 -2.5885 -5.22736 1504 1 O 9.64771 18.6288 19.1771 0.000514317 -0.00116966 -0.00171906 -4.32543 0.0830049 2.16112 1505 2 H 10.3758 18.0803 19.5884 -0.00311002 -0.00872837 -0.00556653 0.256273 -0.255217 -1.67706 1506 2 H 8.84247 18.055 19.027 -0.0124562 0.0116268 0.0194133 1.44059 0.947915 -0.0747024 1507 1 O 18.2358 8.60048 0.0409324 -0.0023544 -0.00381057 0.00167878 -10.5305 -1.66666 0.479601 1508 2 H 17.6528 7.80472 0.205311 0.0159502 -0.0168687 0.00307684 -3.96379 3.86329 0.003636 1509 2 H 17.7364 9.27226 24.429 -0.022271 -0.0106842 0.0114925 5.35499 -1.71814 -5.02918 1510 1 O 19.9252 14.3518 24.1778 0.00283363 -0.00510269 -0.0050144 2.88396 -9.4309 -3.26374 1511 2 H 20.4055 13.7019 24.767 0.0160159 0.0188754 0.0105748 -0.522524 0.160779 -2.87703 1512 2 H 20.5295 14.6369 23.4338 0.00342788 0.00399695 -0.000916997 0.679174 8.48502 4.03239 1513 1 O 23.3941 23.6339 15.4438 -0.00273779 0.00670923 -0.00086181 6.79582 -7.82235 -1.2393 1514 2 H 24.0628 24.3763 15.3999 0.00843296 -0.00412642 -0.0125137 -4.22905 2.3029 -2.61955 1515 2 H 23.1971 23.4189 16.4004 -0.0154789 0.0332772 0.00235412 -2.09376 7.60826 -1.01053 1516 1 O 12.2576 21.2063 20.7526 -0.00410864 -0.00163804 0.00359405 -5.635 1.59867 5.96211 1517 2 H 12.9706 20.5053 20.7727 0.023914 0.0272775 0.012513 0.353269 6.61387 -2.33238 1518 2 H 12.5161 21.9261 20.1082 -0.0351542 -0.0018856 -0.00896302 -5.51938 -2.553 -0.441602 1519 1 O 23.9707 0.156617 3.73363 0.000522203 0.00924429 -0.00261712 8.33172 -3.67485 0.656037 1520 2 H 23.3327 0.458572 3.02514 0.0015182 -0.00137881 -0.00796557 2.33474 7.92089 2.39931 1521 2 H 24.0924 24.1012 3.67234 -0.00708505 0.00704947 0.018727 -6.10511 0.58547 -5.62045 1522 1 O 11.3203 16.8861 0.406427 -0.00497513 0.00404275 0.00394003 5.28324 -10.7199 4.38506 1523 2 H 10.8282 17.1645 1.23134 -0.000185281 -0.00432577 0.00955019 -5.19084 1.74543 -4.22163 1524 2 H 12.0802 17.5154 0.243161 0.00475125 -0.00469772 0.0158784 -2.98059 1.70807 -1.24194 1525 1 O 1.84774 22.6899 18.1559 0.00559574 0.00269071 0.00361649 -7.69672 -9.65639 7.30769 1526 2 H 1.8112 23.4135 18.8452 0.00753185 0.00144511 0.00492228 0.450924 3.94652 -4.32079 1527 2 H 2.52141 22.0031 18.429 -8.37053e-05 -0.00226864 0.00495162 8.12854 7.20601 -1.75076 1528 1 O 19.4923 16.3327 1.02365 0.00174247 -0.00234954 -0.00337304 6.85907 -12.526 6.23729 1529 2 H 19.9694 16.1445 1.88224 -0.0137653 0.00739582 0.00728221 -2.93585 -2.04048 0.713796 1530 2 H 19.4118 15.4877 0.494884 -0.0310635 -0.0177324 0.0262051 3.03031 8.1128 -4.2165 1531 1 O 19.6977 0.918041 21.9869 0.00932757 -0.00354115 -0.00104251 -6.83827 3.94976 0.255625 1532 2 H 20.4427 0.296783 22.2301 0.0161919 0.00725736 0.00515581 -0.3727 3.12608 5.119 1533 2 H 19.8414 1.26394 21.0596 0.0200729 0.0103388 0.00587379 0.531754 -2.52612 0.0694649 1534 1 O 17.9458 16.8205 20.8494 -0.00233924 0.00212181 -0.00906127 -5.48586 4.01384 2.7618 1535 2 H 17.9567 16.1059 21.549 0.0138778 0.00438406 -0.00711821 1.30406 0.895011 -0.150653 1536 2 H 17.451 16.4918 20.0449 0.0238821 -0.0191374 -0.0163847 4.55396 1.68677 0.166848 ITEM: TIMESTEP 50035 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0514779 24.8859 -0.0514779 24.8859 -0.0514779 24.8859 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3501 23.2283 20.871 -0.00469427 -0.00391897 0.00263099 -3.24872 -1.85508 5.61306 2 2 H 18.2056 22.8927 20.4764 0.000601487 0.0047192 0.00697861 -0.469545 4.83482 -3.64753 3 2 H 17.3903 23.1525 21.8674 -0.00466235 0.00677191 0.00336534 3.96735 -0.581261 -0.14179 4 1 O 2.24583 19.0809 19.4926 -0.0051361 0.0024478 -0.00177027 -0.386226 3.39637 -3.36792 5 2 H 2.29688 19.5282 18.5995 0.0101613 -0.000330417 -0.00218409 3.75302 -1.12019 0.00379826 6 2 H 2.13928 19.7732 20.2064 0.00931995 0.00622775 -0.00339916 2.44978 -0.0401086 -0.37704 7 1 O 4.17316 3.12282 0.878615 0.000789331 -0.000995442 0.00110416 6.45081 -3.51815 -1.36267 8 2 H 4.03693 2.13383 0.819318 0.00519438 -0.00135935 -0.00177524 -6.80259 0.547783 5.11982 9 2 H 3.6414 3.57604 0.163088 -0.015655 2.19839e-05 0.014095 -0.809091 -0.274656 2.28429 10 1 O 6.73115 23.1972 24.9137 0.0030426 -0.00364254 0.00193486 8.41487 -1.68161 -4.74702 11 2 H 6.81595 22.3973 0.570524 0.00794339 -0.000956029 0.00473347 -1.30022 -5.22083 -7.11525 12 2 H 7.52214 23.2446 24.3036 -0.0189468 -0.0253973 -0.0281111 -4.77765 1.33927 0.297069 13 1 O 7.66298 2.53776 4.35697 -0.00159368 0.00024489 -0.00129515 -6.64859 2.98046 8.75085 14 2 H 8.57047 2.14952 4.19608 -0.0116249 -0.0105544 -0.0311462 -3.48308 1.62524 -3.49604 15 2 H 7.28124 2.15539 5.19854 0.012359 -0.0118118 -0.00055196 1.81792 -1.81097 -0.333747 16 1 O 17.5124 14.9865 22.9333 0.000352686 0.00215799 -0.000478073 11.2437 0.169278 -9.53991 17 2 H 18.3682 14.7762 23.4062 -0.00560106 -0.000999963 0.00871132 -0.865804 -1.51939 0.877988 18 2 H 17.4205 14.3954 22.1319 0.0152584 0.0146376 -0.0113128 -0.0127263 -1.96623 2.44604 19 1 O 14.3778 22.6933 23.1748 -0.00547956 -0.00637928 -0.00277785 -5.50464 4.34339 -10.7106 20 2 H 14.908 21.9151 23.5118 0.00820066 0.00781344 0.00823455 -4.28994 0.955613 3.41294 21 2 H 13.9898 22.47 22.2805 0.022819 -0.0150937 -0.012801 -1.25838 -0.890178 2.65878 22 1 O 16.718 1.64473 22.3112 -0.00732317 0.00622586 0.00137346 9.54327 -2.96357 -12.7053 23 2 H 16.2887 1.58143 21.4102 -0.00146358 0.0156323 -0.00198153 2.51554 2.95628 -1.55968 24 2 H 17.6735 1.35641 22.2462 -0.00986698 -0.00315407 0.00663565 1.80069 4.97533 -1.30646 25 1 O 1.22567 3.5727 0.0853625 -0.0015836 0.00258142 -8.17152e-06 -0.498836 4.21957 1.73321 26 2 H 0.572618 3.10623 24.426 -0.0262838 0.0125355 0.0193313 4.48324 0.816418 -0.864464 27 2 H 1.26767 4.5415 24.7781 -0.00471873 0.00469652 0.00815638 2.25172 0.250958 1.2926 28 1 O 6.26139 14.0336 3.97634 -0.00295792 -0.00110123 -0.00363951 9.65922 3.4642 -5.92097 29 2 H 7.02786 13.7787 3.38668 0.00593071 0.00219292 0.00661036 -1.46502 2.73352 -3.33516 30 2 H 6.05219 15.0034 3.8505 0.0134093 0.00480311 0.0150125 -7.49627 -3.24928 -1.00479 31 1 O 8.69656 1.37945 21.5341 0.00381456 -0.007359 0.00516914 7.40448 -14.6731 9.75662 32 2 H 8.73627 0.961537 20.6264 0.020976 0.00855253 -0.00125723 5.03326 9.72203 -2.49392 33 2 H 7.7497 1.38828 21.8559 -0.00128623 -0.0188864 -0.00982498 -1.72968 5.17861 -8.96977 34 1 O 8.04029 8.67861 6.26863 -0.00210867 0.00465586 -0.002156 -5.8786 -2.2149 -8.45011 35 2 H 8.87401 9.2274 6.20605 -0.0063925 0.00988051 -0.0121949 -1.41026 1.08845 2.20989 36 2 H 7.24859 9.24887 6.04914 -0.0101244 0.00466893 0.0273708 0.469439 0.132537 7.50306 37 1 O 7.33879 9.09292 23.7786 0.00652135 -0.00204299 0.00447124 5.11072 -3.44642 12.6588 38 2 H 6.8023 9.07193 24.6223 0.00502619 0.0333831 0.00436649 2.18443 -6.83733 -1.79403 39 2 H 8.3133 9.07671 24.0027 0.00602081 0.00568887 0.00687049 0.786555 -1.68101 -2.09514 40 1 O 17.2944 0.546228 15.4335 -0.00234602 -0.0053321 0.000631897 -0.497773 -3.98592 9.372 41 2 H 17.7455 0.122919 14.6477 -0.00079376 0.0105783 -0.00692372 -1.21619 4.39386 -1.61416 42 2 H 17.9348 0.59286 16.2002 0.00292669 -0.000471295 -0.00417609 1.534 0.489683 -1.01298 43 1 O 19.7836 1.76814 2.89292 0.00278595 0.00243833 -0.0020833 5.32118 3.96604 3.69291 44 2 H 18.9395 2.02771 2.42344 -0.0049665 0.00969988 0.016036 1.24406 -0.194228 0.643445 45 2 H 19.8386 0.771381 2.9529 -0.000288233 0.00180889 -0.0110224 -0.252474 0.49562 1.04485 46 1 O 23.86 1.26111 6.05365 -0.000168877 -0.011663 -0.00574815 -9.24147 4.37225 12.9395 47 2 H 23.7616 0.697169 5.23362 -0.031194 -0.00410321 -0.00714823 4.06264 8.40424 -2.30344 48 2 H 22.9756 1.66422 6.28908 0.0120514 -0.00150304 0.0225112 1.1367 0.0511529 -3.16015 49 1 O 22.32 8.76417 12.418 -0.0040256 0.00113005 0.00251809 4.57858 5.36926 3.51639 50 2 H 22.1919 7.78516 12.259 0.00358166 0.00368227 -0.0188485 3.35359 0.958655 1.91022 51 2 H 21.5931 9.10278 13.0156 -0.0257291 -0.0106489 -0.0173987 -1.79842 1.9248 -7.30431 52 1 O 2.47326 4.0062 22.0883 -0.00116216 0.00442532 -0.00189224 6.88787 -0.20474 7.52788 53 2 H 2.25603 3.09922 22.4494 -0.0150872 0.00648565 -0.00533727 -2.36546 1.39948 0.899698 54 2 H 2.83391 3.91772 21.1598 0.00539499 0.00173373 0.000995392 -0.913723 -2.01908 0.307848 55 1 O 5.12881 9.21204 4.2337 0.00586249 -0.00305282 -0.00780267 -2.01328 15.3264 0.548978 56 2 H 5.92762 9.80194 4.11505 0.0055191 0.00308934 0.0209785 1.24123 -4.64548 -0.91881 57 2 H 4.56953 9.23758 3.40501 0.00831327 0.0335336 -0.00828918 3.57103 -5.30968 1.27854 58 1 O 11.3547 10.5464 8.75115 0.00036329 -0.0053919 -0.00620261 -5.97508 17.8261 -18.3397 59 2 H 10.9064 9.94999 9.41713 0.00550346 0.00145209 0.00326623 8.89611 -5.28506 -1.28059 60 2 H 10.8261 10.5546 7.90218 -0.00535309 -0.0151409 -0.00262678 -1.79971 -5.05219 0.0892905 61 1 O 6.36068 13.8963 20.3097 -0.000612547 0.00104671 -0.000774927 -5.2379 -3.37024 -4.76556 62 2 H 6.40291 13.6846 21.2862 0.000775503 -0.0122746 -0.00379309 0.813462 3.51611 -0.0207592 63 2 H 6.58676 13.0779 19.7812 -0.0240161 0.00223657 -0.0125588 6.98238 1.79179 2.89696 64 1 O 20.033 23.9657 3.3875 -0.00985327 -0.00233256 -0.000420243 -0.227533 2.15889 -16.3582 65 2 H 19.863 23.9659 4.37303 -0.00646349 0.00286801 7.91395e-05 4.18238 0.573829 -0.416212 66 2 H 19.2331 23.6001 2.91139 -0.00879846 -0.0111295 0.00473977 -1.62149 -0.553711 2.76069 67 1 O 20.8073 8.40785 24.889 0.000517813 0.000252457 0.00630935 5.89216 0.211038 0.856963 68 2 H 21.1615 8.69598 0.841383 -0.00909698 0.00521179 0.00843925 -0.754269 0.549263 -0.0146416 69 2 H 19.8075 8.40595 -0.0243674 3.06478e-05 0.0334181 -0.0150225 4.05922 -0.707886 -3.10234 70 1 O 4.46331 5.2172 2.62181 0.0019118 0.00404648 0.000409056 2.07804 -3.07515 3.38935 71 2 H 3.64317 5.76071 2.44254 0.00456562 0.00863254 0.00262115 0.254327 0.327958 1.74373 72 2 H 4.48475 4.43202 2.00278 -0.010796 -0.00310237 0.00917549 -1.93079 -0.0755247 1.13931 73 1 O 23.9332 8.81206 2.40118 0.000632605 0.000669612 0.00317476 13.4265 1.39833 4.33934 74 2 H 24.4172 7.97474 2.65574 0.0180261 0.00357977 -0.0205917 -3.99995 -0.582661 -1.06692 75 2 H 24.1064 9.51887 3.08716 0.0100344 -0.0060555 0.00760952 0.0180704 -2.22562 2.30863 76 1 O 10.1935 14.3273 13.81 0.00539315 -0.00447933 0.00108062 8.8289 7.97487 -0.957665 77 2 H 9.70483 14.7704 13.0584 0.00465102 -0.0107854 -0.00203779 -5.35946 -5.49571 0.436467 78 2 H 10.0023 14.812 14.6636 -0.0131198 -0.0121207 0.00116915 -1.16851 -0.573494 -0.982934 79 1 O 17.237 9.8847 6.36365 -0.00315605 0.00675869 -0.00346865 8.38456 -5.48348 -11.91 80 2 H 17.4578 10.3348 7.22902 0.0240537 0.0106002 -0.0124341 -8.59919 -3.68924 0.965576 81 2 H 17.5309 8.92948 6.40021 0.00138058 0.00799376 -0.00980254 -1.82121 -0.928031 -1.53693 82 1 O 9.70547 14.126 23.8451 0.00437974 -0.000673488 0.00112116 -1.4608 10.0916 -0.754806 83 2 H 9.57564 14.8063 23.1237 0.00294205 0.000601296 0.00269019 -1.76586 -2.69028 -2.84246 84 2 H 10.0773 14.5709 24.66 0.0212147 -0.00502688 -0.00426811 -2.55995 4.67974 -2.12808 85 1 O 9.80812 10.7431 5.90706 -0.00289338 -0.000138966 -0.00086767 8.41469 -0.297865 4.6006 86 2 H 10.6261 10.4945 5.38812 0.0147679 0.0112876 0.0216405 -1.69474 -0.849574 1.61235 87 2 H 9.22116 11.326 5.34503 0.00987541 0.00097101 -0.0129126 0.554032 -0.978645 0.617478 88 1 O 17.5141 2.43847 1.55353 0.0020271 -0.00545291 0.00335211 -0.995521 0.994817 -13.9313 89 2 H 16.7083 2.97865 1.31063 -0.0074258 -0.0118352 0.0209652 0.0876852 2.26876 7.98244 90 2 H 17.2829 1.46577 1.52987 0.0112698 -0.00752223 0.000840393 -5.22673 1.35909 6.97514 91 1 O 21.381 9.39389 2.54617 -0.00306004 -0.000780254 0.00112579 -5.53074 -10.7705 2.19728 92 2 H 22.3483 9.16147 2.44456 -0.00238111 0.00931314 -0.0147125 -0.910168 0.483786 0.628693 93 2 H 20.9281 8.69915 3.10514 0.00470942 -0.0267739 -0.0250537 -0.882855 1.06092 -4.28493 94 1 O 7.64504 11.4375 19.5379 -0.00178665 0.00517163 0.00410101 -4.72245 -3.91461 -1.65323 95 2 H 7.12702 10.9688 20.2536 0.00304264 0.00705908 0.00871835 -0.0865886 2.04987 1.37188 96 2 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24.4508 0.00444437 -0.0071656 -0.00339907 -8.87389 -0.0685925 -5.1094 1484 2 H 10.6205 8.64072 0.336573 0.00703047 0.00575595 -0.00202933 0.190557 0.943257 -1.10478 1485 2 H 10.7017 8.89027 23.662 0.00331372 -0.0081422 -0.00423871 -1.19477 2.09877 -0.65847 1486 1 O 20.8036 21.9559 21.5968 0.00338083 0.000776353 0.00525253 6.43787 13.1999 2.55253 1487 2 H 20.2782 21.4304 22.2662 0.000845532 -0.00215898 0.000832845 0.985281 -3.34131 -2.80711 1488 2 H 20.2066 22.2234 20.8403 0.00592321 0.00565232 0.00507069 2.33222 -3.55461 -2.79331 1489 1 O 4.14058 21.5988 18.9787 -0.00366682 0.000882372 -0.000988903 2.7221 -0.958514 0.938617 1490 2 H 4.89122 21.2382 18.4249 -0.0143623 -0.0159957 -0.00435382 -0.424546 0.521989 0.680553 1491 2 H 4.16511 21.1802 19.8866 -0.00120215 0.0100276 0.00307572 0.367504 -0.588857 -0.485325 1492 1 O 1.7567 24.7517 0.182278 0.00494196 0.00309462 0.00301208 1.01163 -5.18389 -0.910469 1493 2 H 2.41219 25.1392 0.830607 0.00142238 -0.000597732 0.00864541 0.296242 -5.2119 2.38926 1494 2 H 0.844125 -0.186757 0.591384 0.00508743 -0.0115023 0.00314539 -1.05203 5.18795 -3.82823 1495 1 O 12.3547 16.3952 15.7031 -0.00244912 0.00355231 -0.00125067 4.78247 7.32209 -2.33051 1496 2 H 12.1691 16.9056 14.8633 0.0129961 0.00926477 -0.00110448 -1.03393 -1.14446 -0.0323743 1497 2 H 12.868 16.973 16.3378 -0.0283824 0.00465903 0.0185665 -3.95211 2.11693 -2.28723 1498 1 O 3.77918 16.9484 18.4493 0.00315963 -0.00676374 0.00710997 -17.2937 -8.76038 -0.0135809 1499 2 H 3.17274 17.6644 18.7955 -0.00719618 -0.0127515 0.00117757 4.54083 2.44922 2.36566 1500 2 H 4.08044 17.1848 17.5254 0.00724385 -0.0053727 0.00889727 9.53306 6.00677 5.23152 1501 1 O 10.8909 4.39785 16.0065 -0.00240822 -0.000827049 -0.000963422 -2.36626 1.47108 7.20486 1502 2 H 10.1148 4.05314 16.5347 0.0080877 0.00807933 0.0201144 2.50896 -1.34643 0.504523 1503 2 H 10.7404 5.36085 15.7826 0.00707463 0.00353589 0.0116703 -3.02909 -2.48632 -5.73237 1504 1 O 9.64794 18.6281 19.176 0.000398729 -0.00116602 -0.00166119 -4.51267 0.190043 2.25738 1505 2 H 10.3726 18.072 19.5831 -0.0030005 -0.00879359 -0.00622824 0.270614 -0.0614498 -1.51289 1506 2 H 8.83002 18.0673 19.0469 -0.0118104 0.0119376 0.019343 1.66798 0.552839 -0.258732 1507 1 O 18.2338 8.59634 0.0416057 -0.00261957 -0.0038412 0.00170216 -9.76034 -0.69243 1.31625 1508 2 H 17.6684 7.78828 0.20739 0.0142784 -0.0153225 0.00302202 -4.08758 3.58253 -0.266942 1509 2 H 17.7157 9.26096 24.4404 -0.0199979 -0.0113088 0.0092989 5.59223 -1.29415 -5.53735 1510 1 O 19.9287 14.3467 24.1738 0.0029176 -0.00534444 -0.00509771 3.55029 -9.08034 -3.12921 1511 2 H 20.4221 13.7209 24.778 0.0157074 0.018803 0.00935594 -0.9596 -0.504567 -2.99303 1512 2 H 20.5338 14.6428 23.4346 0.0035448 0.00745867 0.000690544 -0.114886 8.19635 3.71328 1513 1 O 23.3924 23.6414 15.4432 -0.00257082 0.00651438 -0.000881911 5.96281 -7.05155 -0.301774 1514 2 H 24.0713 24.3736 15.3871 0.00671058 -0.00316091 -0.0135633 -4.06796 2.34825 -2.44134 1515 2 H 23.1821 23.4547 16.4029 -0.0162373 0.0362624 0.00177801 -1.56473 6.78463 -1.76484 1516 1 O 12.2534 21.2054 20.7569 -0.00425293 -0.0015797 0.00374379 -5.41807 2.85628 5.50553 1517 2 H 12.9946 20.5346 20.7855 0.023748 0.0298415 0.0114156 -1.14657 5.74775 -2.95195 1518 2 H 12.4798 21.9245 20.0998 -0.0372206 -0.00306592 -0.00907009 -4.44727 -3.13487 -0.0767227 1519 1 O 23.9723 0.164811 3.73031 0.000730547 0.00912432 -0.0026037 7.6049 -5.46113 0.35891 1520 2 H 23.3356 0.457859 3.0169 0.00251132 0.00196891 -0.00704058 2.45102 8.20967 2.0556 1521 2 H 24.085 24.1093 3.68919 -0.00945451 0.00725682 0.0161449 -5.31403 0.415582 -6.81651 1522 1 O 11.3153 16.8903 0.409443 -0.00482723 0.0037385 0.00404544 6.00724 -12.5319 3.69391 1523 2 H 10.8268 17.1609 1.2391 -0.00238062 -0.00345575 0.00775048 -5.38744 2.44558 -4.4477 1524 2 H 12.0843 17.5115 0.257786 0.00349123 -0.00390707 0.0153364 -3.08952 2.1004 -1.36512 1525 1 O 1.85237 22.6933 18.1601 0.00538406 0.00245093 0.0037977 -8.46907 -8.67093 6.56698 1526 2 H 1.81796 23.4167 18.8498 0.00772852 0.00306743 0.00315078 0.49875 3.87103 -4.2138 1527 2 H 2.5222 22.0031 18.434 0.00332436 0.000711923 0.00418782 8.29317 7.15516 -1.92827 1528 1 O 19.4947 16.3305 1.01943 0.00190413 -0.00266692 -0.00317664 5.51231 -11.7577 8.76933 1529 2 H 19.9556 16.1518 1.88881 -0.014799 0.00649303 0.00746438 -2.04872 -2.30758 0.165944 1530 2 H 19.382 15.4719 0.51924 -0.0296415 -0.0144554 0.0241754 3.81332 7.67274 -5.55668 1531 1 O 19.7075 0.913611 21.9867 0.00915495 -0.00343682 -0.00102919 -6.32407 4.01464 0.759182 1532 2 H 20.4595 0.303699 22.2372 0.0159923 0.00853469 0.0072197 -0.584981 3.03067 4.82727 1533 2 H 19.8622 1.27284 21.0662 0.0201804 0.00924135 0.00584947 -0.00804084 -2.75924 -0.185051 1534 1 O 17.9438 16.823 20.8411 -0.00247507 0.00222096 -0.00899249 -4.91284 3.57864 2.45905 1535 2 H 17.9713 16.1107 21.5426 0.014366 0.00480889 -0.00714557 1.05212 1.15323 0.0168841 1536 2 H 17.4762 16.4734 20.0291 0.0256646 -0.0183064 -0.0162403 4.04128 2.31218 0.524495 ITEM: TIMESTEP 50036 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0525581 24.8869 -0.0525581 24.8869 -0.0525581 24.8869 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3458 23.2253 20.8745 -0.00476767 -0.00396878 0.00277842 -2.38701 -1.97308 5.67456 2 2 H 18.2066 22.8994 20.4833 0.000398085 0.00674072 0.00545924 -0.510372 4.90728 -3.67152 3 2 H 17.3869 23.16 21.8716 -0.00305072 0.00650368 0.0033088 3.79694 -0.709246 -0.129662 4 1 O 2.23981 19.084 19.4914 -0.00512744 0.00254093 -0.00185469 1.02511 3.73786 -3.0973 5 2 H 2.30695 19.5282 18.5979 0.0115447 -0.000843883 -0.0021782 2.91608 -1.35404 0.0239257 6 2 H 2.14821 19.78 20.2036 0.0101609 0.00616556 -0.0035554 1.6051 -0.257723 -0.376757 7 1 O 4.17332 3.12097 0.878701 0.000945913 -0.00108934 0.00107225 5.52843 -3.66808 -1.07221 8 2 H 4.03999 2.13169 0.817601 0.00242937 -0.00116574 0.000402853 -6.51909 0.384757 5.3748 9 2 H 3.62482 3.57524 0.176596 -0.0158714 -8.21031e-05 0.0149936 -0.237952 -0.226881 2.04958 10 1 O 6.73381 23.1945 24.9167 0.00325865 -0.00370153 0.00179913 8.12302 -2.84693 -5.62501 11 2 H 6.82314 22.3961 0.572755 0.00739481 -0.00307844 0.00187659 -1.34078 -5.00627 -6.64926 12 2 H 7.50178 23.2205 24.2766 -0.0208623 -0.0245689 -0.0278488 -4.45766 2.6446 0.959025 13 1 O 7.66089 2.53719 4.35509 -0.00176193 0.000310951 -0.00107568 -6.22693 2.07316 8.02777 14 2 H 8.55779 2.13841 4.1635 -0.0130303 -0.00975066 -0.0323366 -3.29207 2.24429 -2.24903 15 2 H 7.29353 2.14231 5.19729 0.0130332 -0.0124329 -0.000708273 1.43425 -1.18529 -0.419605 16 1 O 17.5134 14.9889 22.9336 0.000661094 0.00217139 -0.000726315 12.3454 0.865473 -9.44816 17 2 H 18.3629 14.7751 23.4161 -0.00593054 -0.00167035 0.00899212 -0.72339 -1.71118 0.477594 18 2 H 17.4362 14.4098 22.122 0.0151296 0.013742 -0.0102745 -0.603442 -2.34482 2.5541 19 1 O 14.3724 22.6878 23.1728 -0.00560717 -0.00624468 -0.00305403 -4.28066 5.92143 -10.425 20 2 H 14.9155 21.924 23.5217 0.00628526 0.00808031 0.00956165 -4.93704 0.332581 2.98411 21 2 H 14.0125 22.4556 22.2691 0.0221856 -0.0154221 -0.0116841 -1.78695 -0.696623 2.71909 22 1 O 16.7112 1.64999 22.3133 -0.00707702 0.00614282 0.00103963 9.24806 -3.35797 -12.82 23 2 H 16.2881 1.59674 21.4087 -0.000415156 0.01689 -0.0026041 2.53586 3.10831 -1.44077 24 2 H 17.6644 1.35333 22.2534 -0.0090775 -0.00104932 0.00608176 2.00055 5.16548 -1.3605 25 1 O 1.22311 3.57457 0.0843087 -0.00160619 0.00270405 5.42238e-05 -1.23643 5.17114 3.03883 26 2 H 0.546238 3.11813 24.4462 -0.0242231 0.0127342 0.0187153 5.43874 0.144891 -2.09773 27 2 H 1.26245 4.54556 24.7876 -0.00379048 0.00477149 0.00854311 2.21967 0.11167 0.573257 28 1 O 6.25802 14.0327 3.97189 -0.00269354 -0.00101975 -0.0037673 10.5466 2.76277 -3.8696 29 2 H 7.03302 13.7815 3.39182 0.00529715 0.00333585 0.00515441 -1.58609 2.77434 -3.67839 30 2 H 6.06349 15.0078 3.86456 0.0102136 0.00349757 0.0143509 -7.89829 -3.04009 -2.17898 31 1 O 8.70015 1.37094 21.5402 0.00400364 -0.00774856 0.00539495 7.07392 -15.1552 7.53686 32 2 H 8.75798 0.971115 20.6253 0.0229145 0.0125374 -0.00211513 4.31356 9.48133 -1.64025 33 2 H 7.74765 1.36951 21.845 -0.00187404 -0.0166138 -0.0133646 -1.10309 5.76595 -8.08875 34 1 O 8.03773 8.68291 6.26583 -0.00226633 0.00460458 -0.00237453 -6.18918 -1.68562 -8.27381 35 2 H 8.86701 9.23723 6.19378 -0.00695994 0.0103213 -0.0112845 -1.32584 1.03843 2.17341 36 2 H 7.23811 9.25329 6.07752 -0.00983012 0.00460378 0.0304632 0.945796 -0.44509 7.40592 37 1 O 7.34494 9.09055 23.7842 0.00664702 -0.00211556 0.00477987 4.53109 -2.11327 10.9662 38 2 H 6.80729 9.10361 24.6273 0.00591507 0.0303953 0.00376912 2.10011 -7.54955 -1.08312 39 2 H 8.31913 9.08176 24.0101 0.00633837 0.00487286 0.00602644 0.745357 -2.24923 -1.96993 40 1 O 17.2924 0.539815 15.4345 -0.0023476 -0.00542794 0.000867581 0.365992 -3.36854 8.65635 41 2 H 17.7449 0.133344 14.6406 -0.00134597 0.0123509 -0.00753438 -1.44485 4.15032 -1.33034 42 2 H 17.9385 0.591466 16.1962 0.00349688 -0.000354361 -0.00454846 1.21432 0.0736244 -0.782544 43 1 O 19.787 1.76971 2.89006 0.00292183 0.0025392 -0.00197945 5.08362 3.75975 4.2399 44 2 H 18.9354 2.03647 2.43875 -0.00437266 0.00959761 0.0161344 1.61596 -0.295734 -0.164661 45 2 H 19.8389 0.772284 2.94127 -0.000388721 0.0020104 -0.010541 -0.231809 0.475839 1.27153 46 1 O 23.8607 1.24854 6.04752 -0.000411868 -0.0115304 -0.00537342 -9.34357 5.71883 15.694 47 2 H 23.7323 0.693795 5.22537 -0.0292825 -0.000604456 -0.0081496 5.13881 8.4533 -2.52373 48 2 H 22.9888 1.66179 6.3104 0.0123581 -0.00154192 0.0210574 0.344764 -0.238939 -3.83858 49 1 O 22.3169 8.76506 12.4206 -0.00391169 0.00126965 0.00259545 4.11486 5.31274 2.41201 50 2 H 22.197 7.78864 12.2406 0.00490391 0.00404255 -0.017883 3.01875 0.778426 2.73654 51 2 H 21.5678 9.09225 12.9968 -0.0261855 -0.00974661 -0.0203048 -0.408115 2.41988 -6.70372 52 1 O 2.47132 4.00989 22.0874 -0.000985709 0.00441951 -0.0016931 6.60216 -0.219685 7.69376 53 2 H 2.23957 3.10518 22.4451 -0.0160505 0.0070979 -0.00493943 -2.28075 1.55258 1.01573 54 2 H 2.83829 3.9183 21.1616 0.00503486 0.00087227 0.00113509 -0.819974 -2.13137 0.365578 55 1 O 5.13401 9.20891 4.22519 0.00580153 -0.00263963 -0.00775808 -2.62217 16.2608 2.82454 56 2 H 5.93284 9.80384 4.13512 0.00607287 0.0011457 0.0204029 1.42872 -4.71906 -1.84863 57 2 H 4.57791 9.26974 3.39621 0.00981769 0.0312155 -0.0079209 3.68048 -5.85037 0.493588 58 1 O 11.3549 10.5411 8.74439 0.000199911 -0.00493345 -0.00667987 -6.51868 17.2117 -18.1907 59 2 H 10.9137 9.95013 9.41987 0.00914866 -0.000663891 0.0027589 8.66987 -4.9104 -1.16305 60 2 H 10.8203 10.5382 7.89918 -0.00610685 -0.0171927 -0.00252848 -1.83385 -4.83913 0.38359 61 1 O 6.35948 13.8974 20.3096 -0.000758431 0.000971098 -0.000902008 -5.92234 -2.40802 -4.95732 62 2 H 6.40333 13.6732 21.2832 0.00115764 -0.0108205 -0.00378157 1.02809 3.48687 0.0751765 63 2 H 6.56368 13.0806 19.7699 -0.0209989 0.00288539 -0.0113746 7.54871 1.33519 2.80545 64 1 O 20.0238 23.9644 3.38608 -0.00985216 -0.0022718 -0.00084424 0.266361 2.47767 -16.0716 65 2 H 19.8581 23.9699 4.37233 -0.00472107 0.00301445 -0.000101747 4.21161 0.132617 -0.455367 66 2 H 19.2245 23.5898 2.91588 -0.00945517 -0.0112824 0.00585001 -1.54542 -0.18622 2.59039 67 1 O 20.8086 8.40776 24.8964 0.000671035 0.000278084 0.0063252 5.82879 1.75014 0.384518 68 2 H 21.153 8.70099 0.848816 -0.00943268 0.00541096 0.00844169 -0.865946 0.411981 0.0288657 69 2 H 19.809 8.43887 -0.0411117 0.00171003 0.0326683 -0.0161573 4.0329 -2.89499 -2.37017 70 1 O 4.46456 5.22058 2.62141 0.00195925 0.00395233 0.000501626 1.5599 -4.10662 3.69236 71 2 H 3.64703 5.76883 2.44466 0.00470228 0.00879324 0.00331584 0.405512 0.448903 1.60439 72 2 H 4.47287 4.42821 2.01129 -0.0115097 -0.00303221 0.00953374 -1.51179 0.412713 0.589592 73 1 O 23.935 8.81243 2.40354 0.000986534 0.000712767 0.00327659 13.6453 1.90528 3.46407 74 2 H 24.4354 7.97782 2.63408 0.0162706 0.0032873 -0.0208824 -4.45392 -0.82558 -0.340066 75 2 H 24.1175 9.5121 3.09444 0.00994985 -0.00703373 0.00862646 -0.422689 -2.48978 2.59371 76 1 O 10.1989 14.3231 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4.845 -2.00855 5.19189 1464 2 H 14.9351 8.3673 1.44013 0.000264051 -0.00204842 0.0155554 -1.62767 -1.12912 -5.21801 1465 1 O 23.4313 8.89859 20.1308 0.00557475 0.00416302 -0.000659729 4.19524 -4.63281 -2.07873 1466 2 H 22.4771 8.68626 20.3417 0.00638738 0.0130733 0.0114826 1.04705 4.24087 5.29445 1467 2 H 23.9679 8.05464 20.1283 0.00307376 0.00261449 0.0203548 -1.90961 -0.376705 0.727102 1468 1 O 3.46198 0.404319 2.19495 0.00440773 0.00134839 0.00659267 1.64542 1.7085 -5.33601 1469 2 H 3.04109 0.567354 3.08739 0.0232768 0.0080457 0.0141838 -0.608676 -3.15883 -1.32778 1470 2 H 4.3469 -0.0443235 2.3207 -0.00203936 -0.0157698 -0.00969233 -0.213208 2.87269 0.167394 1471 1 O 21.55 23.2094 12.915 -0.00183806 0.00155429 0.00641525 13.4842 3.77334 5.61074 1472 2 H 22.1625 23.3474 12.1366 -0.00582183 0.00779336 0.00449652 0.385462 1.37133 0.385526 1473 2 H 22.048 23.3795 13.7654 -0.00403255 0.0181453 0.00428198 -0.28196 0.335015 0.176356 1474 1 O 11.0272 17.2872 4.62402 -0.00288648 0.000403061 0.00399267 -5.30341 5.20761 4.86816 1475 2 H 10.9717 16.4262 5.12982 -0.00675993 0.00156752 0.00539475 6.33642 -0.750081 -0.918834 1476 2 H 10.1376 17.4916 4.21538 -0.00104554 0.0020968 0.00103314 -1.60887 -6.51956 -0.210928 1477 1 O 9.37568 16.2458 21.621 -0.00451677 0.00536969 0.00591197 -1.55323 0.188879 1.32461 1478 2 H 10.2885 16.2743 21.2134 -0.00532446 -0.00402358 0.00365328 -0.187813 -0.090327 0.459231 1479 2 H 8.68644 16.2619 20.8965 -0.00588948 -0.00258462 0.00716084 -0.100508 -1.60649 0.288405 1480 1 O 11.7092 9.40435 22.1223 0.00166078 -0.00406074 -0.00261542 0.838855 -8.98103 -12.6555 1481 2 H 11.0209 9.99841 21.7056 -0.0121096 -0.019104 -0.00107317 -3.68022 -2.20995 5.48585 1482 2 H 12.2229 9.91955 22.8085 -0.000674385 0.0101597 -0.0116501 -3.09599 -3.01395 2.36138 1483 1 O 10.093 8.83324 24.4484 0.00421475 -0.00715981 -0.00353452 -8.66665 0.478341 -5.26595 1484 2 H 10.6274 8.64635 0.333267 0.0070781 0.00608066 -0.00249337 0.0409945 0.623023 -1.13177 1485 2 H 10.7046 8.88226 23.6586 0.00282266 -0.0072908 -0.00451386 -1.17043 2.0013 -0.668615 1486 1 O 20.8077 21.9577 21.6029 0.00354578 0.0011199 0.00531148 6.19357 13.0783 1.98026 1487 2 H 20.28 21.4284 22.2673 0.00128832 -0.00346311 -0.000269217 1.14852 -2.94327 -2.50294 1488 2 H 20.2137 22.2292 20.8456 0.00683987 0.00417912 0.00393431 2.08645 -3.54238 -2.68085 1489 1 O 4.13623 21.6005 18.9783 -0.00359442 0.000848753 -0.000962562 2.79797 -1.60866 1.07141 1490 2 H 4.87611 21.2231 18.4212 -0.0145105 -0.0157382 -0.00407552 -0.293909 0.713816 0.65918 1491 2 H 4.16327 21.1909 19.8902 -0.000983711 0.00982249 0.00289943 0.684713 -0.396441 -0.363231 1492 1 O 1.76073 24.7558 0.184219 0.00497199 0.00294959 0.00299746 1.30761 -5.89379 -0.19371 1493 2 H 2.41281 25.1386 0.838745 0.00153118 -0.00267412 0.00957404 0.228425 -4.79333 2.08787 1494 2 H 0.847992 -0.198275 0.592711 0.00460904 -0.00929203 0.00157802 -1.25162 5.45892 -3.72324 1495 1 O 12.3523 16.3992 15.7021 -0.00232145 0.00374594 -0.00129791 4.97022 7.50369 -1.288 1496 2 H 12.1819 16.915 14.8624 0.0124457 0.00874539 -0.00113246 -1.61443 -1.35548 -0.102759 1497 2 H 12.8388 16.9785 16.3563 -0.0298707 0.00553685 0.0174629 -3.22774 2.11419 -3.0249 1498 1 O 3.78136 16.942 18.4569 0.00270883 -0.00698723 0.00710294 -17.17 -8.36393 -0.491789 1499 2 H 3.16568 17.6526 18.7977 -0.00532601 -0.0116621 0.00213155 4.46851 2.79668 2.23143 1500 2 H 4.08894 17.1811 17.5358 0.011129 -0.00290117 0.0110971 9.18948 5.90073 5.3709 1501 1 O 10.8884 4.39635 16.006 -0.00245347 -0.000788572 -0.000760665 -1.10599 1.46792 8.29779 1502 2 H 10.1232 4.06021 16.5553 0.00901649 0.00749235 0.0201318 1.96877 -1.4796 -0.414866 1503 2 H 10.7467 5.36326 15.7934 0.00566037 0.00252884 0.00921496 -3.78346 -2.36513 -6.0955 1504 1 O 9.64804 18.6275 19.175 0.000278771 -0.00115933 -0.00160017 -4.66007 0.316516 2.40235 1505 2 H 10.3695 18.0636 19.5772 -0.00288087 -0.00877739 -0.00682387 0.30497 0.136956 -1.35894 1506 2 H 8.81825 18.0798 19.0668 -0.0110776 0.0120807 0.0191935 1.85967 0.140316 -0.456107 1507 1 O 18.2316 8.59216 0.042253 -0.00286608 -0.00384504 0.00174667 -9.10553 0.38159 2.09579 1508 2 H 17.6823 7.7733 0.209299 0.0125705 -0.0138941 0.00285334 -4.13767 3.29589 -0.544938 1509 2 H 17.6973 9.24911 24.4496 -0.0176404 -0.0117714 0.00690683 5.76151 -0.938381 -5.98615 1510 1 O 19.9323 14.3414 24.1696 0.00301894 -0.00557225 -0.00517874 4.21393 -8.36763 -3.09169 1511 2 H 20.4383 13.7397 24.7878 0.0152302 0.0184495 0.00809693 -1.33518 -1.19322 -3.07082 1512 2 H 20.538 14.6522 23.437 0.00333348 0.0107479 0.00216508 -0.902318 7.65486 3.39197 1513 1 O 23.3908 23.6488 15.4426 -0.0024267 0.00634328 -0.000878177 5.04762 -6.00428 0.583273 1514 2 H 24.0782 24.372 15.3733 0.00506729 -0.00219845 -0.0145393 -3.84825 2.28848 -2.26558 1515 2 H 23.1664 23.4933 16.4047 -0.0167624 0.038847 0.000899134 -0.969935 5.67985 -2.46949 1516 1 O 12.2491 21.2046 20.7615 -0.00439426 -0.00148594 0.00388102 -5.41084 4.30696 5.00694 1517 2 H 13.0182 20.5663 20.797 0.0229632 0.0319708 0.0100729 -2.62817 4.52125 -3.51462 1518 2 H 12.4416 21.9216 20.0913 -0.0388117 -0.00446041 -0.00902946 -3.23022 -3.58539 0.269832 1519 1 O 23.9741 0.172803 3.72696 0.000919413 0.00896124 -0.00260145 6.84321 -6.96953 -0.198945 1520 2 H 23.3396 0.460496 3.00948 0.00355358 0.0053956 -0.00625271 2.57184 8.30239 1.7387 1521 2 H 24.0754 24.1176 3.70316 -0.0114871 0.00739339 0.0131001 -4.48292 0.244567 -7.84992 1522 1 O 11.3105 16.8943 0.412496 -0.00466175 0.00338892 0.00413278 6.62636 -14.1875 3.0047 1523 2 H 10.8232 17.1584 1.24496 -0.00463633 -0.00231092 0.00586245 -5.48237 3.06979 -4.64749 1524 2 H 12.0871 17.5085 0.271786 0.00219818 -0.00297076 0.0147415 -3.14002 2.41004 -1.49691 1525 1 O 1.85673 22.6965 18.1644 0.00515627 0.0022382 0.00396183 -8.92727 -7.58754 6.00358 1526 2 H 1.82487 23.4215 18.8526 0.0079262 0.00464916 0.00142041 0.456026 3.75141 -4.1231 1527 2 H 2.52639 22.0061 18.4384 0.00674576 0.00366108 0.0033351 8.19382 7.05556 -2.17937 1528 1 O 19.4973 16.328 1.01538 0.00203235 -0.00296134 -0.0029181 4.30314 -10.7727 10.989 1529 2 H 19.941 16.1581 1.8954 -0.015457 0.00544974 0.00742879 -1.12606 -2.71764 -0.335254 1530 2 H 19.3537 15.4593 0.541231 -0.0279269 -0.0114109 0.0216547 4.43985 6.99292 -6.58233 1531 1 O 19.7172 0.90923 21.9865 0.00899571 -0.00333042 -0.00100158 -5.81264 4.10672 1.34742 1532 2 H 20.476 0.311813 22.2462 0.0156985 0.00976184 0.00914488 -0.826109 2.88481 4.45129 1533 2 H 19.883 1.28055 21.0728 0.0200775 0.0080543 0.00571843 -0.482189 -2.95785 -0.444631 1534 1 O 17.9417 16.8257 20.8328 -0.00259496 0.0023092 -0.00893142 -4.26813 3.18062 2.17068 1535 2 H 17.9864 16.1161 21.5362 0.0147445 0.00533548 -0.00710504 0.776185 1.38556 0.176356 1536 2 H 17.5032 16.4559 20.0137 0.0272223 -0.0172361 -0.0159556 3.47234 2.83939 0.842829 ITEM: TIMESTEP 50037 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0536945 24.8881 -0.0536945 24.8881 -0.0536945 24.8881 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3414 23.2223 20.8781 -0.00481674 -0.00402119 0.00292681 -1.38868 -2.05482 5.68841 2 2 H 18.2074 22.9081 20.4888 0.000170571 0.00878529 0.00394306 -0.585784 4.94655 -3.63249 3 2 H 17.3851 23.1674 21.8757 -0.00152373 0.00617678 0.0032544 3.55994 -0.863893 -0.131468 4 1 O 2.23376 19.0872 19.4901 -0.00507942 0.00264157 -0.00193164 2.62178 3.97183 -2.79713 5 2 H 2.31818 19.5277 18.5963 0.0125542 -0.00143748 -0.0021684 1.95182 -1.50649 0.0226471 6 2 H 2.15777 19.7868 20.2007 0.0106379 0.00603138 -0.00371528 0.696553 -0.386936 -0.394746 7 1 O 4.17359 3.11898 0.878708 0.00107711 -0.00118879 0.00104825 4.51043 -3.94348 -0.758305 8 2 H 4.0403 2.12967 0.818062 -0.000198866 -0.00102367 0.00268467 -6.14435 0.299423 5.62027 9 2 H 3.60809 3.57431 0.190899 -0.0158536 -0.000162389 0.0157847 0.318803 -0.160003 1.76695 10 1 O 6.73666 23.1917 24.9195 0.00346111 -0.00379076 0.001642 7.37739 -3.99594 -6.38374 11 2 H 6.82974 22.3929 0.572172 0.00685935 -0.00507005 -0.000763684 -1.23707 -4.5913 -6.07233 12 2 H 7.47954 23.1974 24.25 -0.022597 -0.0232084 -0.0273116 -3.90773 3.90348 1.62057 13 1 O 7.65861 2.53663 4.35339 -0.00192141 0.00035523 -0.000876649 -5.9793 1.31484 7.18949 14 2 H 8.54373 2.12819 4.12994 -0.0143221 -0.00870514 -0.0329915 -2.93623 2.79055 -0.916353 15 2 H 7.3064 2.1287 5.19584 0.0135416 -0.0127975 -0.000893652 1.01952 -0.575518 -0.473868 16 1 O 17.5147 14.9913 22.9337 0.000997145 0.00220137 -0.000970572 13.3595 1.43814 -9.23658 17 2 H 18.3574 14.7733 23.4262 -0.00619544 -0.0024136 0.00910362 -0.554883 -1.87069 0.0624881 18 2 H 17.4516 14.4232 22.1131 0.0147554 0.0127007 -0.00920846 -1.19512 -2.66869 2.57922 19 1 O 14.3669 22.6826 23.1706 -0.00570461 -0.00607007 -0.00332173 -3.19907 7.40267 -10.0639 20 2 H 14.921 21.933 23.5329 0.0041292 0.00808672 0.0106963 -5.45002 -0.299207 2.48615 21 2 H 14.0345 22.441 22.2588 0.0213383 -0.0156695 -0.0105564 -2.28874 -0.500317 2.71106 22 1 O 16.7047 1.65511 22.315 -0.00683878 0.00605003 0.000702975 8.93879 -3.70856 -12.9231 23 2 H 16.2886 1.61329 21.4066 0.000633238 0.0182049 -0.00316748 2.51571 3.23306 -1.27466 24 2 H 17.6562 1.35235 22.2601 -0.00821771 0.00111401 0.00551971 2.13956 5.25823 -1.34585 25 1 O 1.22047 3.57654 0.0832787 -0.00164331 0.00285127 0.000151477 -1.6103 6.10186 4.3995 26 2 H 0.522062 3.13005 24.4655 -0.0218217 0.0126612 0.0175965 6.12479 -0.492677 -3.28766 27 2 H 1.2581 4.54964 24.7974 -0.00289455 0.00479306 0.00862779 2.09623 -0.00625985 -0.162626 28 1 O 6.25491 14.0318 3.9673 -0.00240773 -0.000956774 -0.00384386 11.2994 2.04847 -2.00433 29 2 H 7.0375 13.7856 3.39538 0.00462042 0.0044984 0.00356849 -1.6731 2.82844 -3.96183 30 2 H 6.07149 15.0109 3.87768 0.00688056 0.00228594 0.0132228 -8.15873 -2.79706 -3.25242 31 1 O 8.70391 1.36199 21.5465 0.00418236 -0.00814728 0.00555699 6.61458 -15.3778 4.88324 32 2 H 8.78145 0.984578 20.6236 0.024555 0.0163854 -0.00259562 3.59826 9.06443 -0.675635 33 2 H 7.74512 1.35309 21.8308 -0.00217685 -0.0141186 -0.0164763 -0.356563 6.25246 -6.9092 34 1 O 8.03498 8.68716 6.26279 -0.00243275 0.00456905 -0.00258576 -6.5501 -1.0086 -7.89271 35 2 H 8.85945 9.24748 6.18238 -0.0074879 0.0107301 -0.0104059 -1.22025 0.934371 2.05686 36 2 H 7.22801 9.25751 6.10894 -0.00932845 0.00429092 0.033487 1.4685 -1.061 7.17353 37 1 O 7.35119 9.0881 23.7901 0.00675775 -0.00215724 0.00504323 3.96996 -1.08504 9.19964 38 2 H 6.81313 9.13213 24.632 0.00676594 0.0271495 0.00346768 2.00163 -8.08095 -0.368186 39 2 H 8.32525 9.08587 24.0168 0.0066367 0.00383843 0.00524551 0.694103 -2.73371 -1.79114 40 1 O 17.2905 0.53326 15.4358 -0.00232707 -0.00550615 0.00108354 1.19209 -2.63976 7.86497 41 2 H 17.7437 0.145437 14.633 -0.00199295 0.0140015 -0.0080183 -1.67306 3.8071 -1.00375 42 2 H 17.9427 0.590049 16.1918 0.00394064 -0.000415421 -0.004826 0.925043 -0.367953 -0.556185 43 1 O 19.7907 1.77133 2.88727 0.00305214 0.00263389 -0.0018601 4.89704 3.49505 4.87878 44 2 H 18.9319 2.04506 2.45394 -0.00363247 0.00945873 0.0158848 1.94927 -0.370476 -1.03307 45 2 H 19.8392 0.773332 2.93013 -0.000476299 0.00220157 -0.00997334 -0.190307 0.445944 1.46053 46 1 O 23.8612 1.23607 6.04178 -0.000655883 -0.0113633 -0.00492899 -9.32102 7.00581 18.2706 47 2 H 23.7051 0.693877 5.21605 -0.0269375 0.00287522 -0.00921312 6.15155 8.31339 -2.6034 48 2 H 23.0022 1.65922 6.33011 0.0123302 -0.00168534 0.0193524 -0.475347 -0.452586 -4.37043 49 1 O 22.3139 8.76606 12.4232 -0.00380752 0.00140837 0.00264154 3.83248 5.3032 1.12602 50 2 H 22.2034 7.79242 12.2232 0.00606341 0.00431783 -0.0165835 2.56983 0.549277 3.51962 51 2 H 21.5424 9.0827 12.9751 -0.0260707 -0.00865562 -0.0229084 0.953096 2.83408 -5.84788 52 1 O 2.46952 4.01354 22.0867 -0.000817797 0.00441271 -0.00149007 6.23511 -0.278666 7.82626 53 2 H 2.22212 3.11176 22.4413 -0.016969 0.00776877 -0.00450051 -2.15005 1.6822 1.0977 54 2 H 2.84228 3.91796 21.1636 0.00471902 -2.64039e-05 0.00130255 -0.700335 -2.19863 0.441704 55 1 O 5.13912 9.20619 4.21673 0.00572572 -0.00220696 -0.00765635 -3.14722 16.8171 4.91818 56 2 H 5.93862 9.80376 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13.6633 -17.8977 -7.00399 1445 2 H 2.97121 16.6174 1.1012 -0.00704813 -0.00591575 -0.0285315 -6.09074 2.16084 11.9815 1446 2 H 3.71811 15.3924 1.88122 0.0091723 0.0187753 -0.00556475 -2.00124 2.79758 4.69452 1447 1 O 5.95559 19.0309 24.2835 -0.00337162 -0.00102029 0.00101234 21.2557 1.04901 20.8619 1448 2 H 5.41337 19.1566 23.4526 0.0107238 -0.00797764 -0.00915872 -3.25219 0.349751 5.38767 1449 2 H 6.92847 19.0478 24.0524 0.000574626 0.00290049 0.0181779 -0.941016 -3.20687 -5.05685 1450 1 O 9.64541 17.5957 11.6902 0.00235891 -0.00742044 0.00473267 9.31679 2.42281 1.9124 1451 2 H 8.89566 17.9511 12.2485 0.00503081 -0.00207026 0.00476501 0.362108 -4.54404 2.62938 1452 2 H 9.68196 18.0949 10.8244 -0.00336864 -0.0176142 -0.00128218 -4.39567 1.59148 1.23677 1453 1 O 6.61267 8.49624 1.66052 0.00390601 0.00375577 0.00131915 -0.87099 2.15735 -9.45706 1454 2 H 6.65477 7.75206 2.32731 0.00945849 0.0127034 0.0108077 -1.3258 3.0526 1.99477 1455 2 H 7.40645 9.09337 1.77686 -0.00648738 0.0174521 0.00105015 -3.1114 2.76434 0.535894 1456 1 O 16.6566 13.9646 20.3955 0.00112493 0.000130637 0.00289717 3.62385 2.15457 6.51582 1457 2 H 17.0261 13.0356 20.4192 -0.00995544 -0.00455343 -0.0125875 -3.24791 -0.333517 -3.44693 1458 2 H 15.8631 14.0233 21.0014 0.00727626 0.00179261 0.0106637 -2.77813 -1.76231 -3.76712 1459 1 O 20.7824 14.1877 16.7888 -0.0015028 -0.00149906 -0.00572517 -2.4758 -4.25747 4.75677 1460 2 H 20.4825 13.9354 17.7089 0.0252413 -0.0209258 -0.00241083 -3.15898 -0.967442 -3.77528 1461 2 H 21.4974 14.8842 16.8504 0.0144885 -0.0175972 -0.0111945 2.85697 -5.17737 -0.701911 1462 1 O 13.9749 8.59443 1.61222 -0.000119294 0.00420738 0.00477255 1.19925 14.4751 -5.47466 1463 2 H 13.9175 9.45019 2.12656 0.0013461 0.00321879 0.00640105 4.59541 -1.86261 4.7171 1464 2 H 14.9353 8.36464 1.4536 -0.000398291 -0.00250437 0.0133272 -1.56375 -1.06849 -5.51379 1465 1 O 23.4379 8.90237 20.1308 0.00567143 0.0040372 -0.000701522 3.2263 -4.97013 -1.12094 1466 2 H 22.4846 8.69987 20.3551 0.00687694 0.0148425 0.0136694 1.31386 4.28793 5.24628 1467 2 H 23.9716 8.05678 20.1495 0.00231973 0.00249633 0.0205133 -1.72277 -0.191847 0.0426505 1468 1 O 3.46559 0.404595 2.20054 0.00445189 0.00138734 0.0064439 1.75396 1.2772 -6.00986 1469 2 H 3.06339 0.573664 3.10045 0.0228469 0.00669687 0.0135819 -1.45555 -3.33805 -1.56793 1470 2 H 4.34408 -0.060633 2.31012 -0.00204608 -0.0144824 -0.00951971 0.180209 3.32551 0.661373 1471 1 O 21.5491 23.212 12.9215 -0.00148885 0.00166723 0.0065458 13.2149 4.87226 4.40547 1472 2 H 22.1577 23.3565 12.1412 -0.0055943 0.00827626 0.00468278 0.7091 0.957929 0.513376 1473 2 H 22.0448 23.3987 13.7698 -0.00416716 0.0181396 0.00438218 -0.367934 -0.356815 0.307792 1474 1 O 11.0241 17.2881 4.62737 -0.00302878 0.000541336 0.00411442 -5.59437 5.36984 4.46336 1475 2 H 10.9661 16.428 5.13436 -0.00407429 0.00123268 0.00499573 6.60224 -0.862849 -1.00219 1476 2 H 10.136 17.4928 4.21563 -0.00174101 -0.000643759 0.00096805 -1.74254 -6.68518 -0.102404 1477 1 O 9.37087 16.2515 21.6278 -0.00455354 0.00536974 0.00594516 -1.2808 -0.158725 1.2433 1478 2 H 10.2829 16.2706 21.2179 -0.00538759 -0.00398239 0.00386857 -0.117999 0.28755 0.579304 1479 2 H 8.68019 16.2594 20.9045 -0.00591157 -0.00321175 0.00727546 -0.00779143 -1.41616 0.266108 1480 1 O 11.7108 9.39989 22.1204 0.0016543 -0.00428302 -0.00294222 -1.32676 -8.03917 -12.3516 1481 2 H 11.0079 9.97863 21.7066 -0.0134394 -0.0198824 0.00113197 -2.73095 -1.54709 5.13932 1482 2 H 12.2215 9.92886 22.7983 -0.00182963 0.00884778 -0.0106787 -2.47079 -3.30431 2.31559 1483 1 O 10.0969 8.82576 24.4459 0.00399048 -0.00713972 -0.00367443 -8.4654 1.02329 -5.45199 1484 2 H 10.6343 8.65221 0.329438 0.00706243 0.00627257 -0.00296331 -0.114312 0.303593 -1.13345 1485 2 H 10.707 8.87506 23.655 0.00234476 -0.00648878 -0.00479042 -1.13148 1.86103 -0.665393 1486 1 O 20.8121 21.9599 21.6091 0.00370349 0.0014576 0.0053552 5.88532 12.7551 1.3897 1487 2 H 20.2822 21.4251 22.2674 0.00179469 -0.00458406 -0.00123405 1.29185 -2.45912 -2.14618 1488 2 H 20.2217 22.2335 20.8497 0.00766498 0.00273125 0.00285292 1.89146 -3.43289 -2.52864 1489 1 O 4.13192 21.6022 18.9779 -0.00352021 0.000799089 -0.000933362 2.86014 -2.18552 1.15712 1490 2 H 4.86085 21.2083 18.4178 -0.014603 -0.0154087 -0.00380555 -0.15617 0.869242 0.640427 1491 2 H 4.16168 21.2014 19.8937 -0.000635827 0.00969815 0.00277015 0.991264 -0.199672 -0.258819 1492 1 O 1.76475 24.7598 0.186099 0.00500985 0.00278591 0.00300162 1.61244 -6.61011 0.526821 1493 2 H 2.41347 25.1361 0.847697 0.00159808 -0.00456623 0.0103816 0.0944417 -4.32466 1.80646 1494 2 H 0.851287 -0.207584 0.592438 0.0040594 -0.00697125 5.65711e-05 -1.3954 5.72087 -3.60737 1495 1 O 12.35 16.4034 15.7011 -0.00219084 0.00394348 -0.00131838 5.00793 7.62264 -0.284527 1496 2 H 12.1939 16.9239 14.8615 0.011658 0.00813959 -0.00119621 -2.17725 -1.56085 -0.204777 1497 2 H 12.8083 16.9849 16.3734 -0.0310316 0.00640764 0.0160711 -2.37496 2.08344 -3.67604 1498 1 O 3.78306 16.9353 18.4645 0.00226422 -0.00719427 0.00708084 -16.8207 -7.50493 -1.16338 1499 2 H 3.16044 17.642 18.8009 -0.00350705 -0.0104643 0.00303514 4.29453 2.9713 2.12319 1500 2 H 4.10122 17.1798 17.5485 0.0148518 -0.000531156 0.0133736 8.7524 5.51832 5.60208 1501 1 O 10.8858 4.39485 16.0056 -0.00246437 -0.000750154 -0.000531687 0.260345 1.46648 9.21106 1502 2 H 10.1325 4.06664 16.5757 0.00970106 0.00686025 0.0197812 1.33262 -1.56387 -1.26841 1503 2 H 10.7514 5.36465 15.8017 0.00393936 0.00157188 0.00664039 -4.50747 -2.24518 -6.30721 1504 1 O 9.64801 18.6269 19.174 0.000155487 -0.00114911 -0.00153472 -4.76747 0.459178 2.59559 1505 2 H 10.3665 18.0554 19.5707 -0.00274319 -0.00867876 -0.00735768 0.357529 0.335599 -1.21535 1506 2 H 8.80723 18.0925 19.0865 -0.0102733 0.0120503 0.0189596 2.01234 -0.283204 -0.664952 1507 1 O 18.2291 8.58797 0.0428993 -0.0030974 -0.0038202 0.00181046 -8.59991 1.49869 2.79157 1508 2 H 17.6945 7.75966 0.210927 0.0108531 -0.0125826 0.002571 -4.13384 3.01907 -0.814646 1509 2 H 17.6814 9.23686 24.4564 -0.0152209 -0.0121002 0.00434428 5.89154 -0.649646 -6.35937 1510 1 O 19.9361 14.3359 24.1655 0.00313651 -0.00577704 -0.00525923 4.7926 -7.32257 -3.08973 1511 2 H 20.454 13.758 24.7963 0.0146143 0.0178081 0.00681082 -1.62778 -1.89165 -3.12381 1512 2 H 20.5419 14.6647 23.4409 0.00280695 0.0137623 0.00350512 -1.63375 6.87351 3.06569 1513 1 O 23.3895 23.6561 15.442 -0.00230726 0.00620263 -0.000853702 4.07588 -4.72177 1.2843 1514 2 H 24.0835 24.3713 15.3585 0.00352452 -0.0012791 -0.0154372 -3.58406 2.1407 -2.06528 1515 2 H 23.1505 23.5343 16.4054 -0.0170288 0.0409178 -0.000246536 -0.31924 4.31062 -3.05065 1516 1 O 12.2446 21.204 20.7662 -0.00453868 -0.00135246 0.00400467 -5.65573 5.89477 4.46964 1517 2 H 13.0407 20.6 20.8071 0.0215873 0.0335231 0.0085194 -3.99467 2.96809 -3.96792 1518 2 H 12.4022 21.9172 20.0831 -0.0398758 -0.00600712 -0.00885282 -1.90944 -3.86881 0.578527 1519 1 O 23.9762 0.180557 3.72356 0.00108821 0.00876222 -0.00261717 6.07135 -8.20739 -1.01552 1520 2 H 23.3447 0.466525 3.00273 0.00464626 0.0088225 -0.00558587 2.69434 8.21186 1.47253 1521 2 H 24.0641 24.1262 3.71384 -0.0131716 0.00746308 0.00966456 -3.63739 0.093541 -8.70037 1522 1 O 11.3058 16.8979 0.415574 -0.00448145 0.00299871 0.0042028 7.14066 -15.6396 2.37099 1523 2 H 10.8173 17.1571 1.24884 -0.00691104 -0.000927791 0.0038938 -5.47977 3.59411 -4.83666 1524 2 H 12.0886 17.5065 0.285111 0.000895724 -0.00192657 0.0140875 -3.13519 2.6205 -1.65019 1525 1 O 1.8608 22.6996 18.169 0.00492062 0.00205482 0.00411365 -9.07013 -6.42678 5.62703 1526 2 H 1.83193 23.4279 18.8537 0.00808711 0.00617257 -0.00027412 0.321795 3.59059 -4.04157 1527 2 H 2.53394 22.0121 18.4418 0.0100715 0.00655857 0.00236641 7.83332 6.90715 -2.48722 1528 1 O 19.5001 16.3253 1.01156 0.00213101 -0.0032289 -0.00260629 3.25273 -9.70485 12.8446 1529 2 H 19.926 16.1633 1.9018 -0.0157304 0.00421223 0.00720011 -0.196303 -3.24361 -0.764351 1530 2 H 19.3273 15.4496 0.560438 -0.0259792 -0.00867681 0.0187708 4.93625 6.17764 -7.30695 1531 1 O 19.7268 0.904905 21.9864 0.00884948 -0.003221 -0.000957739 -5.32716 4.24549 2.00071 1532 2 H 20.4923 0.321071 22.2572 0.0153005 0.0109151 0.0108967 -1.08644 2.67524 3.99267 1533 2 H 19.9036 1.28697 21.0792 0.0197938 0.00679189 0.00548058 -0.878459 -3.12259 -0.699719 1534 1 O 17.9396 16.8284 20.8247 -0.00269732 0.00238755 -0.00887758 -3.57283 2.82298 1.90274 1535 2 H 18.0018 16.1221 21.53 0.0150048 0.00595152 -0.0070006 0.48242 1.58449 0.324657 1536 2 H 17.5316 16.4396 19.9986 0.028534 -0.0159697 -0.015547 2.85619 3.25762 1.12105 ITEM: TIMESTEP 50038 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0548807 24.8893 -0.0548807 24.8893 -0.0548807 24.8893 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3371 23.2193 20.8819 -0.00483805 -0.00407495 0.00307476 -0.266145 -2.07687 5.64232 2 2 H 18.208 22.9189 20.4927 -9.56035e-05 0.0108365 0.00245704 -0.696726 4.94019 -3.52665 3 2 H 17.3847 23.1744 21.8799 -0.000107894 0.00577849 0.00319744 3.26179 -1.05327 -0.14191 4 1 O 2.22775 19.0905 19.4888 -0.00498791 0.00274618 -0.0020002 4.35109 4.04209 -2.45602 5 2 H 2.33017 19.5267 18.5947 0.0131422 -0.00207196 -0.00216482 0.885524 -1.55121 -0.00611897 6 2 H 2.16758 19.7935 20.1976 0.0107304 0.00586473 -0.0038871 -0.247742 -0.414111 -0.43435 7 1 O 4.17394 3.11686 0.878649 0.00118089 -0.00129679 0.00103285 3.43249 -4.32239 -0.414299 8 2 H 4.03803 2.12773 0.82081 -0.00265607 -0.000901353 0.00506336 -5.6958 0.28965 5.84237 9 2 H 3.59147 3.57327 0.205888 -0.0156111 -0.000212566 0.0164489 0.84464 -0.0818274 1.43872 10 1 O 6.73967 23.1889 24.9223 0.00363798 -0.00390843 0.00146672 6.16699 -5.02279 -7.01388 11 2 H 6.83581 22.3878 0.569021 0.00640026 -0.00685637 -0.00314767 -0.972837 -4.01776 -5.4152 12 2 H 7.45567 23.1761 24.2241 -0.0240569 -0.0213501 -0.0265036 -3.13402 5.04333 2.26404 13 1 O 7.65616 2.53606 4.35184 -0.00207715 0.000382228 -0.000700479 -5.94173 0.751866 6.27973 14 2 H 8.52843 2.11908 4.09597 -0.0154308 -0.00745512 -0.0330873 -2.4107 3.22989 0.443882 15 2 H 7.31967 2.1148 5.19416 0.0138735 -0.0129168 -0.00109413 0.584025 -0.00329446 -0.492428 16 1 O 17.5163 14.9938 22.9337 0.00135803 0.00224435 -0.00120773 14.2468 1.85985 -8.90643 17 2 H 18.3516 14.7707 23.4363 -0.00638483 -0.00321339 0.00904166 -0.359711 -1.9839 -0.358121 18 2 H 17.4666 14.4355 22.1053 0.0141384 0.0115394 -0.00814763 -1.77306 -2.92311 2.52941 19 1 O 14.3613 22.6776 23.1682 -0.00577584 -0.00585862 -0.00357898 -2.27828 8.73785 -9.62786 20 2 H 14.9242 21.9419 23.5451 0.00179227 0.00783641 0.0116137 -5.80916 -0.904306 1.93799 21 2 H 14.0555 22.4262 22.2498 0.0202915 -0.015833 -0.00944561 -2.74867 -0.292399 2.63803 22 1 O 16.6983 1.66008 22.3165 -0.00660847 0.00594879 0.000363819 8.64 -4.00373 -13.0125 23 2 H 16.2901 1.63114 21.404 0.00166309 0.0195656 -0.00365167 2.44685 3.32918 -1.05945 24 2 H 17.649 1.3535 22.2663 -0.00731455 0.00329556 0.00497671 2.20968 5.25398 -1.26885 25 1 O 1.21774 3.57863 0.0823145 -0.00168641 0.003022 0.000283495 -1.69464 6.97096 5.69823 26 2 H 0.500379 3.14173 24.4836 -0.0191866 0.012336 0.0160058 6.56561 -1.07022 -4.3713 27 2 H 1.25458 4.55368 24.8071 -0.00206471 0.00477144 0.00841137 1.90142 -0.0963856 -0.877393 28 1 O 6.25206 14.0311 3.96263 -0.00210397 -0.000912169 -0.00387451 11.9202 1.35811 -0.359667 29 2 H 7.04126 13.7908 3.39727 0.00391276 0.00568282 0.00187905 -1.73528 2.88018 -4.17761 30 2 H 6.07607 15.0128 3.88942 0.00346338 0.00117587 0.0116726 -8.30481 -2.55111 -4.21271 31 1 O 8.70783 1.35259 21.553 0.00434851 -0.00854752 0.00564514 6.1142 -15.2745 1.88681 32 2 H 8.80641 1.00176 20.6216 0.0258956 0.0200163 -0.00266255 2.86924 8.43626 0.352305 33 2 H 7.74243 1.33921 21.8138 -0.00215894 -0.0114504 -0.0190407 0.44215 6.59969 -5.45278 34 1 O 8.03205 8.69136 6.25951 -0.00260915 0.00455269 -0.00278406 -6.95363 -0.219632 -7.28666 35 2 H 8.85137 9.2581 6.17181 -0.007969 0.0110858 -0.00959297 -1.10039 0.783295 1.85679 36 2 H 7.21849 9.26128 6.14332 -0.00860257 0.00372042 0.0363812 2.02614 -1.68657 6.78296 37 1 O 7.35751 9.08561 23.7964 0.0068541 -0.00217582 0.00526057 3.43371 -0.347405 7.44869 38 2 H 6.81978 9.15729 24.6366 0.00757372 0.0237177 0.00345477 1.89286 -8.44638 0.307092 39 2 H 8.33164 9.08882 24.0228 0.00691196 0.00262059 0.00454456 0.63442 -3.1332 -1.58467 40 1 O 17.2887 0.526589 15.4372 -0.00228589 -0.00556403 0.00127816 1.94599 -1.81516 7.02539 41 2 H 17.7419 0.159062 14.625 -0.00272961 0.0154889 -0.00835944 -1.8772 3.36452 -0.642616 42 2 H 17.9474 0.588432 16.1872 0.00427284 -0.000662086 -0.00501196 0.676917 -0.820737 -0.341424 43 1 O 19.7945 1.773 2.88457 0.00317828 0.00272088 -0.00172303 4.76639 3.17115 5.59438 44 2 H 18.9293 2.05345 2.46866 -0.00276385 0.00929444 0.0152674 2.23505 -0.418104 -1.93653 45 2 H 19.8394 0.774518 2.91956 -0.000543512 0.00237857 -0.00933558 -0.133717 0.407661 1.60928 46 1 O 23.8616 1.22373 6.03648 -0.000898141 -0.0111637 -0.00442019 -9.21065 8.20345 20.6176 47 2 H 23.6805 0.697362 5.20561 -0.0241858 0.00625959 -0.0102783 7.09909 7.99518 -2.53208 48 2 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0.00137167 0.00114156 1.72792 10.0652 8.88412 1427 2 H 12.1723 11.0141 24.6266 -0.0139266 -0.0149719 0.00793226 4.82166 2.38781 0.462119 1428 2 H 12.8533 9.59987 0.133393 -0.0138362 -0.0232542 -0.0187606 4.93057 2.93905 -2.20525 1429 1 O 5.3319 21.7405 15.051 0.000527298 -0.00104282 0.00276873 -6.95445 3.07255 -5.0641 1430 2 H 5.05626 22.7007 15.0974 -0.00311852 -0.00138982 -0.0137965 -0.622397 -0.55295 -1.08013 1431 2 H 4.71779 21.2467 14.4352 0.0048972 -0.0131243 0.00824937 1.15063 0.222653 -1.14811 1432 1 O 12.4289 15.3108 11.4789 -0.0079722 0.00179952 0.00294369 -0.0494987 -7.69922 10.343 1433 2 H 11.6457 15.3727 12.0977 0.00433493 -0.0111069 0.0196529 1.33185 -2.44332 0.195705 1434 2 H 13.2183 14.9497 11.9755 0.0154126 0.038693 -0.00763601 -2.43839 3.44067 -2.4473 1435 1 O 6.13325 15.2974 24.1702 0.00271853 -0.000329999 0.00507827 -3.64811 7.08354 -1.30173 1436 2 H 6.90335 15.8918 23.9382 0.00823381 -0.00373826 0.0150974 0.105357 1.27144 4.67587 1437 2 H 5.27613 15.7532 23.9299 0.00744361 0.00806006 0.00453162 0.597832 0.480761 -1.9942 1438 1 O 3.45804 12.2658 18.1206 0.00041142 -0.00449194 -0.00302243 2.47214 4.86704 -2.93329 1439 2 H 3.02436 12.4324 17.235 -0.000472739 0.00951929 0.000158723 -3.855 1.56575 2.59353 1440 2 H 3.32611 13.0619 18.7114 0.0138881 -0.00796292 0.00448929 2.12404 -1.6533 1.85754 1441 1 O 24.5761 21.7165 23.3752 5.5686e-05 0.00549264 -0.00500316 2.80786 -3.26341 -9.69272 1442 2 H 0.543589 21.987 23.6849 -0.00264598 0.00316706 0.00466625 -0.273548 -1.31862 0.830395 1443 2 H 23.899 22.3627 23.7275 -0.000652385 0.0141453 -0.0223714 -0.00193864 -6.56664 8.07535 1444 1 O 2.887 15.6683 1.39552 0.00554793 -0.00144001 -0.0100449 13.2446 -16.1944 -6.28659 1445 2 H 2.962 16.6124 1.07408 -0.00952918 -0.00491621 -0.0235344 -5.86649 2.65359 12.0876 1446 2 H 3.72604 15.412 1.87563 0.00825986 0.0198846 -0.00363625 -2.39236 2.554 4.59619 1447 1 O 5.95188 19.0305 24.2859 -0.00279421 -0.000996889 0.00157459 22.8881 0.735175 22.145 1448 2 H 5.42275 19.1494 23.4457 0.00922103 -0.00773309 -0.00685944 -3.98555 0.826057 5.68852 1449 2 H 6.92832 19.0507 24.0707 0.000248283 0.00150816 0.0159269 -0.631286 -3.50115 -5.78349 1450 1 O 9.64763 17.5888 11.6949 0.00260526 -0.00734497 0.00477704 9.5362 3.31123 1.50502 1451 2 H 8.90044 17.9486 12.2538 0.00516146 -0.0040097 0.00588576 0.26904 -4.80187 2.77248 1452 2 H 9.67742 18.0781 10.8232 -0.00524301 -0.0169385 -0.0007652 -4.63711 1.65835 1.25388 1453 1 O 6.61601 8.49965 1.66069 0.0038847 0.00382616 0.00108352 -0.739327 3.24541 -8.55801 1454 2 H 6.66341 7.76495 2.33757 0.00885111 0.0139048 0.0115258 -1.5978 2.74068 1.46871 1455 2 H 7.39884 9.11108 1.77701 -0.0077092 0.0184715 0.0012195 -2.77804 2.15316 0.280418 1456 1 O 16.6582 13.9649 20.3992 0.00122125 0.000175471 0.0030604 3.74921 1.275 5.98306 1457 2 H 17.0159 13.0311 20.4067 -0.0113063 -0.00463552 -0.0139661 -3.26424 -0.063521 -3.19974 1458 2 H 15.8702 14.0249 21.0121 0.00611793 0.00113785 0.00912427 -2.801 -1.39211 -3.64701 1459 1 O 20.7817 14.1863 16.7835 -0.00153789 -0.00162417 -0.00559569 -0.216091 -5.31847 5.11706 1460 2 H 20.5078 13.9145 17.7062 0.0236504 -0.021091 -0.00392657 -4.49842 0.164748 -3.52914 1461 2 H 21.5133 14.8657 16.8395 0.0154962 -0.0196511 -0.0115393 2.00315 -4.72501 -0.963151 1462 1 O 13.975 8.59846 1.61589 -9.49794e-05 0.0045611 0.00463152 0.659768 12.6001 -5.28688 1463 2 H 13.9199 9.45274 2.13296 0.00319893 0.00246721 0.00824704 4.33292 -1.75782 4.17986 1464 2 H 14.9348 8.36153 1.46475 -0.00103377 -0.00292329 0.0109911 -1.49844 -0.950892 -5.73858 1465 1 O 23.4447 8.90601 20.1309 0.00574147 0.00390403 -0.000718058 2.15955 -5.19351 -0.147325 1466 2 H 22.4927 8.71525 20.3706 0.00748739 0.0166222 0.0158224 1.62985 4.29243 5.13225 1467 2 H 23.9747 8.05882 20.1707 0.00165175 0.00244805 0.0204032 -1.49517 -0.0399697 -0.566449 1468 1 O 3.46922 0.404857 2.20593 0.00449816 0.00141514 0.00627761 1.80723 0.856279 -6.67494 1469 2 H 3.08504 0.578542 3.11282 0.0220705 0.00529099 0.0128913 -2.27826 -3.43401 -1.75511 1470 2 H 4.3413 -0.0756123 2.29978 -0.00188335 -0.0130215 -0.00914875 0.603254 3.70962 1.12304 1471 1 O 21.5487 23.2148 12.9282 -0.00114771 0.0018097 0.00664466 12.8677 6.03242 3.18873 1472 2 H 22.1532 23.366 12.1459 -0.00522288 0.00858863 0.00492494 1.07874 0.549883 0.654967 1473 2 H 22.0414 23.4178 13.7744 -0.00432557 0.0178478 0.00454128 -0.396685 -1.04376 0.460233 1474 1 O 11.0209 17.2891 4.6308 -0.00317858 0.000681233 0.00422593 -5.87782 5.33246 4.0859 1475 2 H 10.9633 16.4294 5.13846 -0.00128794 0.000865173 0.00456321 6.82254 -0.907596 -1.0803 1476 2 H 10.1337 17.4913 4.21579 -0.00247769 -0.00343299 0.000962394 -1.80776 -6.75499 0.0754601 1477 1 O 9.36601 16.2572 21.6346 -0.0045838 0.00535962 0.0059769 -1.05694 -0.587908 1.21448 1478 2 H 10.2773 16.267 21.2228 -0.0054221 -0.00378004 0.00412689 -0.0500256 0.686213 0.666629 1479 2 H 8.67392 16.2562 20.9127 -0.00589684 -0.00375014 0.00738071 0.0768632 -1.1791 0.243364 1480 1 O 11.7123 9.39522 22.1182 0.00159225 -0.00448098 -0.00325628 -3.41062 -7.12251 -11.6829 1481 2 H 10.9938 9.95819 21.7096 -0.0143662 -0.0203892 0.00315082 -1.73936 -0.901211 4.5889 1482 2 H 12.2192 9.93679 22.789 -0.00271621 0.00743498 -0.00974478 -1.8018 -3.50042 2.1813 1483 1 O 10.1005 8.81829 24.4433 0.00377126 -0.00710554 -0.00381954 -8.28005 1.55391 -5.66501 1484 2 H 10.6412 8.65819 0.325089 0.00698223 0.00633325 -0.00342902 -0.26982 -0.00917139 -1.11149 1485 2 H 10.709 8.86862 23.6511 0.00188634 -0.00575232 -0.00506283 -1.07664 1.68552 -0.648735 1486 1 O 20.8167 21.9624 21.6153 0.00385253 0.0017844 0.00538322 5.53274 12.2467 0.780513 1487 2 H 20.285 21.4209 22.2667 0.00235309 -0.00548983 -0.00204137 1.3994 -1.9068 -1.74432 1488 2 H 20.2305 22.2365 20.8528 0.00841778 0.00134702 0.00184275 1.73838 -3.23615 -2.33796 1489 1 O 4.12765 21.6038 18.9776 -0.00344424 0.000735493 -0.000902554 2.93188 -2.67431 1.19436 1490 2 H 4.8455 21.1939 18.4147 -0.0146385 -0.0150236 -0.00354289 -0.0195834 0.981104 0.623975 1491 2 H 4.16046 21.2119 19.8971 -0.000165515 0.00965419 0.00267964 1.27474 -0.00900072 -0.176434 1492 1 O 1.76877 24.7636 0.187944 0.00505534 0.00260364 0.00302445 1.89263 -7.31571 1.23414 1493 2 H 2.41414 25.1318 0.857353 0.00159857 -0.00625617 0.0110782 -0.0915888 -3.81982 1.55323 1494 2 H 0.853957 -0.214569 0.590621 0.00346265 -0.00454457 -0.00141551 -1.47872 5.96986 -3.48584 1495 1 O 12.3479 16.4078 15.7001 -0.00206131 0.00414301 -0.00131358 4.88701 7.6585 0.645098 1496 2 H 12.2051 16.9321 14.8605 0.0106442 0.00745167 -0.00130803 -2.70414 -1.75131 -0.334412 1497 2 H 12.7768 16.9921 16.3891 -0.0318156 0.00726148 0.0144321 -1.41319 2.03285 -4.21644 1498 1 O 3.78428 16.9284 18.4722 0.00183163 -0.00737304 0.00703923 -16.253 -6.20478 -1.98221 1499 2 H 3.15695 17.6326 18.805 -0.0017778 -0.00922711 0.00389802 4.03673 2.98663 2.0356 1500 2 H 4.1171 17.1809 17.5635 0.0183706 0.00162545 0.0157573 8.20793 4.87316 5.88808 1501 1 O 10.8832 4.39336 16.0056 -0.00243901 -0.000711124 -0.000281435 1.66641 1.51472 9.92584 1502 2 H 10.1422 4.07238 16.5957 0.0101079 0.00619907 0.0190942 0.631087 -1.61982 -2.03562 1503 2 H 10.7542 5.36509 15.8073 0.00193138 0.000660225 0.00400931 -5.16674 -2.14715 -6.36855 1504 1 O 9.64784 18.6263 19.1732 2.99902e-05 -0.00113491 -0.00146362 -4.82992 0.621298 2.8342 1505 2 H 10.3636 18.0473 19.5638 -0.0025804 -0.00849867 -0.00783455 0.42599 0.529363 -1.08482 1506 2 H 8.79703 18.105 19.1059 -0.00941425 0.0118437 0.0186374 2.12355 -0.708688 -0.881714 1507 1 O 18.2265 8.5838 0.0435693 -0.00331759 -0.00376641 0.00189106 -8.25638 2.59626 3.38191 1508 2 H 17.705 7.74726 0.212168 0.00914501 -0.0113822 0.00218168 -4.09297 2.76119 -1.06048 1509 2 H 17.6679 9.22432 24.4606 -0.0127509 -0.0123226 0.00164563 6.00512 -0.425695 -6.64271 1510 1 O 19.94 14.3302 24.1613 0.00326713 -0.00595083 -0.00533939 5.21359 -5.99826 -3.06838 1511 2 H 20.469 13.7756 24.8037 0.0138979 0.0168785 0.00550531 -1.81949 -2.58185 -3.16457 1512 2 H 20.5451 14.6801 23.4461 0.00199832 0.0164067 0.00470644 -2.26171 5.87308 2.72401 1513 1 O 23.3883 23.6633 15.4414 -0.00221346 0.00609771 -0.000814922 3.08626 -3.27067 1.67727 1514 2 H 24.0874 24.3716 15.3429 0.0020979 -0.000433643 -0.0162389 -3.28897 1.93275 -1.80274 1515 2 H 23.1344 23.5772 16.4049 -0.0170191 0.0423729 -0.00159392 0.360474 2.7137 -3.44181 1516 1 O 12.24 21.2035 20.771 -0.00469301 -0.00117668 0.00411369 -6.17112 7.54187 3.88875 1517 2 H 13.0615 20.6349 20.8156 0.0196855 0.0343764 0.00680905 -5.1619 1.15475 -4.27066 1518 2 H 12.3619 21.9113 20.0751 -0.0403804 -0.0076311 -0.00855861 -0.534693 -3.95832 0.836242 1519 1 O 23.9785 0.188048 3.7201 0.00123684 0.00853427 -0.00265745 5.30126 -9.18145 -2.07914 1520 2 H 23.3509 0.475915 2.99655 0.0057884 0.0121761 -0.00501614 2.81057 7.95053 1.27089 1521 2 H 24.0513 24.1347 3.72087 -0.0145059 0.00747875 0.00591785 -2.79596 -0.0156043 -9.35011 1522 1 O 11.3013 16.9011 0.418667 -0.00428905 0.00257371 0.00425753 7.55149 -16.8497 1.83638 1523 2 H 10.8091 17.1574 1.25067 -0.00916413 0.000648117 0.00184681 -5.379 3.99913 -5.02555 1524 2 H 12.0888 17.5056 0.297702 -0.000393929 -0.000818017 0.0133622 -3.07874 2.72045 -1.83982 1525 1 O 1.8646 22.7026 18.1737 0.00468518 0.00190264 0.00425784 -8.91205 -5.20156 5.42167 1526 2 H 1.83907 23.4359 18.8532 0.00817439 0.00762074 -0.00193454 0.101351 3.38943 -3.95926 1527 2 H 2.5447 22.021 18.4442 0.013195 0.00938202 0.0012642 7.22082 6.69983 -2.82307 1528 1 O 19.5029 16.3223 1.00804 0.0022045 -0.00346868 -0.00225104 2.37833 -8.65046 14.3124 1529 2 H 19.911 16.1672 1.90784 -0.0156232 0.00273884 0.00681104 0.70779 -3.8546 -1.10807 1530 2 H 19.303 15.4425 0.576564 -0.0238491 -0.00629127 0.0156419 5.31953 5.31433 -7.76358 1531 1 O 19.7363 0.900644 21.9863 0.00871527 -0.00310708 -0.000896284 -4.89189 4.45071 2.69456 1532 2 H 20.5081 0.331391 22.2699 0.014793 0.0119651 0.0124411 -1.35418 2.38749 3.45258 1533 2 H 19.924 1.29206 21.0854 0.0193627 0.0054678 0.00513971 -1.19237 -3.25538 -0.940994 1534 1 O 17.9374 16.8313 20.8167 -0.00278098 0.00245705 -0.00883032 -2.83957 2.50439 1.66643 1535 2 H 18.0174 16.1287 21.5239 0.0151409 0.00664215 -0.00683725 0.178248 1.74521 0.460221 1536 2 H 17.5612 16.4247 19.984 0.0295821 -0.0145538 -0.015031 2.2037 3.5596 1.3602 ITEM: TIMESTEP 50039 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0561082 24.8905 -0.0561082 24.8905 -0.0561082 24.8905 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3327 23.2162 20.8859 -0.00482863 -0.00412813 0.0032205 0.961351 -2.01238 5.51987 2 2 H 18.2083 22.9318 20.4952 -0.000414578 0.0128724 0.00102987 -0.840289 4.87322 -3.34937 3 2 H 17.3858 23.181 21.884 0.00117295 0.00529308 0.00313564 2.90997 -1.28378 -0.15483 4 1 O 2.22182 19.094 19.4875 -0.00485018 0.00285016 -0.00205916 6.15629 3.9253 -2.06399 5 2 H 2.34251 19.525 18.5931 0.0132729 -0.0026999 -0.00218033 -0.251426 -1.47523 -0.0693198 6 2 H 2.17725 19.8 20.1944 0.0104303 0.00570946 -0.00408081 -1.19451 -0.332106 -0.500361 7 1 O 4.17435 3.11459 0.878541 0.00125616 -0.00141581 0.00102685 2.33058 -4.7869 -0.0391388 8 2 H 4.03337 2.12588 0.825945 -0.00491493 -0.000768532 0.00752706 -5.18944 0.350051 6.0307 9 2 H 3.57516 3.57217 0.221434 -0.0151579 -0.000230462 0.0169662 1.33359 -0.00447631 1.0592 10 1 O 6.74283 23.186 -0.0217216 0.00377728 -0.0040501 0.00127671 4.50652 -5.83323 -7.51049 11 2 H 6.84146 22.3811 0.563584 0.00608481 -0.00838181 -0.00524815 -0.545024 -3.33488 -4.70708 12 2 H 7.43047 23.1568 24.1993 -0.0251535 -0.0190568 -0.025436 -2.15798 5.99994 2.87163 13 1 O 7.65354 2.53548 4.35043 -0.00223462 0.000397342 -0.00054834 -6.11247 0.406109 5.35242 14 2 H 8.51211 2.11128 4.06216 -0.0162908 -0.00604906 -0.0326271 -1.7386 3.54273 1.76244 15 2 H 7.33316 2.10087 5.19225 0.0140223 -0.0128095 -0.00129529 0.138018 0.516013 -0.477209 16 1 O 17.5184 14.9963 22.9334 0.00174002 0.00229613 -0.00143463 14.9756 2.11257 -8.45358 17 2 H 18.3458 14.7673 23.4464 -0.00648709 -0.00404874 0.00880485 -0.135126 -2.04232 -0.779973 18 2 H 17.4809 14.4467 22.0987 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1.21695 -1.94727 -0.719 1407 2 H 11.1346 12.7437 1.1417 -0.0207481 -0.0181203 -0.00517542 1.38061 4.57957 -1.22484 1408 1 O 2.013 13.2015 15.7309 0.0024781 0.00197667 -0.00606399 -10.0555 -2.99379 2.48986 1409 2 H 1.19916 12.8941 15.2376 0.0168157 -0.0360965 -0.00577693 3.37634 0.21241 1.39506 1410 2 H 2.82571 13.0266 15.1749 0.0117191 0.0269608 -0.000232938 -2.77926 1.47094 -0.263769 1411 1 O 15.6292 7.03324 3.62583 -0.00414089 -0.00156377 0.00436147 6.75606 -2.35782 -3.35021 1412 2 H 16.363 6.38594 3.41883 -0.00144302 -0.00322598 0.019647 0.826883 0.0390282 3.50607 1413 2 H 15.9835 7.96696 3.57219 -0.00229465 -0.00227318 0.00604183 1.1548 -0.217421 3.88933 1414 1 O 21.8201 24.3271 23.0041 0.00321183 -0.00283697 -0.00566456 -13.8841 -6.71164 -12.4076 1415 2 H 22.1108 24.0171 23.9095 0.0162744 0.00115804 -0.00861372 3.69875 0.519084 -2.45903 1416 2 H 21.4604 23.5512 22.4857 -0.0111152 -0.00364255 0.00567666 -0.492636 -1.20175 1.6904 1417 1 O 9.26243 21.3141 20.3895 -0.00596069 0.00389918 -0.00184453 11.0284 -3.42698 -5.71468 1418 2 H 10.2175 21.4802 20.6351 -0.0076419 0.011395 -0.000784942 -0.196433 1.61796 1.24014 1419 2 H 9.19683 20.4689 19.859 -0.000197145 -0.00264274 0.00808295 2.47851 -3.44582 5.38243 1420 1 O 23.6344 0.663452 21.6285 0.00352435 -0.00306549 0.00244068 -0.838668 -5.01544 -4.38792 1421 2 H 23.189 0.954558 20.7817 0.0135362 -0.0180714 -0.00787889 3.7177 4.01784 0.472324 1422 2 H 22.9839 0.149244 22.1876 0.00245412 -0.00917396 -0.00459209 -3.45167 3.11112 -1.47671 1423 1 O 4.08013 19.2692 22.6268 -0.0053055 0.00615575 0.00828426 -20.5738 2.04101 -22.4691 1424 2 H 3.25012 19.784 22.4117 -0.00373883 -0.00273727 -0.0186255 0.59004 0.0896891 0.276161 1425 2 H 3.83432 18.3383 22.8972 -0.00430134 0.00440789 0.00281702 -0.371582 -0.139442 -1.83038 1426 1 O 12.7659 10.2631 24.3358 0.00345347 0.00161562 0.00134925 1.52801 8.60019 7.00608 1427 2 H 12.1593 10.9994 24.6358 -0.0118086 -0.013852 0.00821031 5.3791 3.00356 0.880296 1428 2 H 12.8405 9.57694 0.112965 -0.0117774 -0.0218935 -0.0194711 4.98544 3.60961 -1.22473 1429 1 O 5.33164 21.7404 15.054 0.000345642 -0.000963253 0.00263048 -6.93609 3.0074 -5.49456 1430 2 H 5.05229 22.7003 15.0836 -0.00337221 -0.00162966 -0.0141388 -0.601058 -0.603192 -0.573487 1431 2 H 4.72217 21.2345 14.4434 0.0053345 -0.0129852 0.00776934 0.958119 0.443362 -1.16219 1432 1 O 12.421 15.3128 11.4819 -0.00795564 0.00160635 0.00322019 1.27421 -7.06491 10.8198 1433 2 H 11.6502 15.3614 12.1173 0.00487357 -0.0121339 0.0196708 1.26506 -2.50904 -0.102648 1434 2 H 13.2333 14.9893 11.9673 0.0142267 0.0399038 -0.00861003 -3.27074 2.40632 -2.24857 1435 1 O 6.1353 15.2974 24.1764 0.00262484 -0.000139279 0.00504313 -3.50242 7.50128 -1.35953 1436 2 H 6.91107 15.8887 23.9554 0.00823031 -0.00320854 0.016996 -0.119498 1.27978 4.47768 1437 2 H 5.28299 15.7617 23.9351 0.00767146 0.00823172 0.00372893 0.502539 0.349064 -1.87208 1438 1 O 3.4576 12.2614 18.1181 0.000471215 -0.00436314 -0.00309743 2.10326 4.96035 -2.81859 1439 2 H 3.02216 12.4423 17.2361 -0.00200631 0.0101625 0.00122406 -3.53468 1.53696 2.53988 1440 2 H 3.33954 13.0536 18.7169 0.0147323 -0.00865099 0.00520898 1.94854 -1.6648 1.6118 1441 1 O 24.5774 21.7229 23.3711 0.000135516 0.00539948 -0.00526207 3.29793 -3.83271 -10.1355 1442 2 H 0.539718 21.9908 23.6909 -0.00273408 0.00259578 0.00493177 -0.151842 -1.43308 0.450574 1443 2 H 23.8994 22.3764 23.708 -0.000709855 0.0114434 -0.0188739 -0.275195 -6.44777 8.77024 1444 1 O 2.89178 15.667 1.38431 0.00588982 -0.00183305 -0.0101959 12.9331 -13.8731 -5.31189 1445 2 H 2.95033 16.6084 1.05194 -0.0119334 -0.00377794 -0.0185487 -5.72134 2.82952 11.9287 1446 2 H 3.73295 15.4327 1.87191 0.00718615 0.0208513 -0.00177488 -2.77863 2.11046 4.37166 1447 1 O 5.94875 19.0302 24.289 -0.00217843 -0.000980102 0.00216556 24.1935 0.54344 23.0616 1448 2 H 5.43046 19.1425 23.4411 0.00743663 -0.00730041 -0.00445782 -4.60955 1.25624 5.88143 1449 2 H 6.9279 19.0521 24.0865 4.4865e-05 -2.01272e-06 0.0134046 -0.348806 -3.77514 -6.36507 1450 1 O 9.65009 17.582 11.6996 0.00285598 -0.00724581 0.00481108 9.65336 4.23432 1.1235 1451 2 H 8.90531 17.9442 12.2603 0.00525827 -0.00605185 0.00705879 0.199169 -5.0396 2.88174 1452 2 H 9.67094 18.0621 10.8226 -0.0072089 -0.0162463 -0.00023638 -4.83732 1.67148 1.29399 1453 1 O 6.61931 8.50313 1.6606 0.00386514 0.00392541 0.000872147 -0.735462 4.36544 -7.60223 1454 2 H 6.67136 7.77897 2.34841 0.00814356 0.0149579 0.0120142 -1.80863 2.33831 0.888487 1455 2 H 7.39006 9.12967 1.77724 -0.00877445 0.0192277 0.00128083 -2.35748 1.49685 0.0155293 1456 1 O 16.6599 13.9653 20.4032 0.00131855 0.000195664 0.00320842 3.69842 0.270348 5.35367 1457 2 H 17.0044 13.0265 20.3928 -0.0126542 -0.00460159 -0.0152423 -3.23453 0.225471 -2.95416 1458 2 H 15.876 14.0259 21.0213 0.00496287 0.000643198 0.00763865 -2.76261 -0.991 -3.50844 1459 1 O 20.7809 14.1847 16.7784 -0.00151552 -0.00177708 -0.00546215 1.91895 -6.38496 5.06619 1460 2 H 20.5313 13.8935 17.702 0.0215418 -0.0207821 -0.0052901 -5.65388 1.31678 -3.04234 1461 2 H 21.5301 14.8454 16.8282 0.0161489 -0.0214997 -0.0119518 1.14684 -4.18907 -1.02824 1462 1 O 13.975 8.60281 1.61939 -8.42577e-05 0.00486485 0.00449475 0.159751 10.6549 -5.14869 1463 2 H 13.9242 9.45455 2.14106 0.00494008 0.00175247 0.00986124 4.05793 -1.68537 3.60095 1464 2 H 14.9337 8.35801 1.47347 -0.00164227 -0.00328162 0.00857672 -1.43401 -0.776712 -5.89163 1465 1 O 23.4516 8.9095 20.1309 0.00578271 0.00376652 -0.000709174 1.02532 -5.30338 0.822946 1466 2 H 22.5015 8.7324 20.3882 0.00823726 0.018393 0.0179119 1.98588 4.24556 4.94098 1467 2 H 23.9772 8.06083 20.1918 0.00108423 0.00245576 0.0200572 -1.23884 0.0779531 -1.09388 1468 1 O 3.47286 0.405101 2.21112 0.00454499 0.00143226 0.00609432 1.79832 0.460399 -7.3103 1469 2 H 3.10572 0.581955 3.12443 0.0209628 0.00386127 0.0121334 -3.0521 -3.45338 -1.89291 1470 2 H 4.33875 24.8575 2.28987 -0.00154326 -0.0114161 -0.00859394 1.03486 4.02132 1.5473 1471 1 O 21.5486 23.2177 12.9349 -0.000816769 0.00198261 0.00671226 12.4374 7.20165 2.01675 1472 2 H 22.1491 23.3758 12.151 -0.0046918 0.00873528 0.00522727 1.47854 0.159612 0.803475 1473 2 H 22.038 23.4365 13.7792 -0.00448367 0.0172771 0.00476621 -0.366587 -1.70002 0.625138 1474 1 O 11.0175 17.2904 4.63432 -0.00333528 0.000817565 0.00432781 -6.12339 5.09801 3.72856 1475 2 H 10.9632 16.4305 5.14208 0.00157662 0.000494099 0.00409886 6.97996 -0.880142 -1.15565 1476 2 H 10.1306 17.487 4.21596 -0.00322758 -0.00622977 0.00104371 -1.80642 -6.7225 0.316696 1477 1 O 9.36111 16.263 21.6415 -0.00460881 0.00533723 0.00600864 -0.880572 -1.09603 1.24443 1478 2 H 10.2717 16.2638 21.2279 -0.00542914 -0.00340904 0.004414 0.0142821 1.1002 0.718222 1479 2 H 8.66767 16.2526 20.9209 -0.00584872 -0.00418132 0.00747555 0.153062 -0.899826 0.21608 1480 1 O 11.7138 9.39035 22.1158 0.00147766 -0.00465595 -0.00354823 -5.3448 -6.28327 -10.6628 1481 2 H 10.9789 9.93738 21.7147 -0.0148807 -0.0206283 0.00490351 -0.744269 -0.257444 3.85752 1482 2 H 12.2161 9.94325 22.7808 -0.0033234 0.00596355 -0.00888323 -1.12484 -3.58723 1.96685 1483 1 O 10.104 8.81085 24.4406 0.00355642 -0.00705779 -0.0039704 -8.13129 2.06044 -5.89254 1484 2 H 10.648 8.66415 0.32024 0.00683818 0.0062665 -0.00388102 -0.421973 -0.310388 -1.06763 1485 2 H 10.7104 8.86287 23.647 0.00145408 -0.00509417 -0.00532547 -1.0056 1.48388 -0.618508 1486 1 O 20.8215 21.9653 21.6216 0.00399231 0.00209569 0.00539518 5.17821 11.5706 0.162593 1487 2 H 20.2885 21.4159 22.2653 0.00294558 -0.00615615 -0.00267448 1.45628 -1.30572 -1.30703 1488 2 H 20.24 22.2381 20.855 0.00911334 6.04007e-05 0.000919439 1.616 -2.963 -2.11042 1489 1 O 4.12343 21.6054 18.9774 -0.00336588 0.000660469 -0.00087142 3.04312 -3.05976 1.18206 1490 2 H 4.83011 21.1799 18.4119 -0.0146191 -0.0146024 -0.00328631 0.108184 1.04346 0.611156 1491 2 H 4.15975 21.2224 19.9005 0.000414349 0.00968594 0.00261799 1.51929 0.165198 -0.119726 1492 1 O 1.7728 24.7674 0.189781 0.00510752 0.00240328 0.00306544 2.12449 -7.99465 1.91692 1493 2 H 2.41473 0.179448 0.867616 0.00151416 -0.00773102 0.0116761 -0.314614 -3.28887 1.33169 1494 2 H 0.855974 24.7275 0.587318 0.00284491 -0.00201853 -0.0028369 -1.49677 6.20041 -3.36365 1495 1 O 12.3459 16.4125 15.6991 -0.00193702 0.00434236 -0.00128588 4.60856 7.60969 1.46668 1496 2 H 12.2152 16.9397 14.8594 0.00942298 0.00668765 -0.00147725 -3.17676 -1.92766 -0.481406 1497 2 H 12.7447 17.0003 16.4031 -0.0321827 0.00809044 0.0125955 -0.365989 1.96396 -4.62847 1498 1 O 3.78505 16.9214 18.4798 0.00141685 -0.00751275 0.00697534 -15.46 -4.51914 -2.86703 1499 2 H 3.1551 17.6245 18.8099 -0.000171818 -0.00801338 0.00472554 3.70114 2.8587 1.9531 1500 2 H 4.13635 17.184 17.581 0.0216376 0.00346551 0.0182611 7.54011 3.99373 6.18161 1501 1 O 10.8806 4.39188 16.0058 -0.00237728 -0.000669619 -1.51395e-05 3.04194 1.65587 10.4394 1502 2 H 10.1522 4.07742 16.6147 0.0102176 0.00551653 0.0181102 -0.0995258 -1.66696 -2.69947 1503 2 H 10.7549 5.36461 15.8103 -0.000329747 -0.000219118 0.00138174 -5.7279 -2.08976 -6.29111 1504 1 O 9.64753 18.6258 19.1724 -9.65711e-05 -0.00111633 -0.00138578 -4.84953 0.793727 3.11149 1505 2 H 10.3609 18.0395 19.5565 -0.00238657 -0.00823993 -0.00826003 0.50712 0.714526 -0.967977 1506 2 H 8.7877 18.1172 19.1251 -0.00851772 0.0114614 0.018224 2.1933 -1.1292 -1.10418 1507 1 O 18.2236 8.57969 0.0442868 -0.00353095 -0.00368495 0.00198529 -8.07964 3.61379 3.83479 1508 2 H 17.7138 7.736 0.212928 0.00746009 -0.0102828 0.00169848 -4.02282 2.53253 -1.26712 1509 2 H 17.6569 9.21159 24.462 -0.0102307 -0.0124634 -0.00114845 6.134 -0.257151 -6.82007 1510 1 O 19.944 14.3244 24.1571 0.0034058 -0.00608725 -0.00541803 5.40971 -4.46689 -2.97364 1511 2 H 20.4833 13.792 24.8098 0.0131249 0.0156678 0.00418301 -1.90054 -3.24623 -3.20517 1512 2 H 20.5475 14.698 23.4524 0.00095977 0.0185975 0.00576047 -2.74192 4.68854 2.35643 1513 1 O 23.3872 23.6705 15.4409 -0.00214532 0.00603168 -0.000771288 2.11285 -1.74732 1.65564 1514 2 H 24.09 24.3728 15.3266 0.000797674 0.000319668 -0.0169147 -2.9755 1.69695 -1.45883 1515 2 H 23.1185 23.6212 16.403 -0.0167278 0.0431331 -0.00305326 1.03778 0.963695 -3.59058 1516 1 O 12.2352 21.2033 20.776 -0.00486409 -0.000958347 0.00420711 -6.93829 9.15059 3.27795 1517 2 H 13.0802 20.6703 20.8223 0.0173548 0.0344445 0.00501076 -6.06219 -0.815101 -4.39219 1518 2 H 12.3214 21.9038 20.0674 -0.0403172 -0.00925135 -0.00817163 0.825923 -3.8514 1.02563 1519 1 O 23.9809 0.195259 3.71656 0.00136563 0.00828402 -0.00272829 4.55575 -9.9133 -3.35225 1520 2 H 23.3584 0.488567 2.99087 0.00697484 0.0153886 -0.00451515 2.90823 7.53262 1.14151 1521 2 H 24.0373 24.1434 3.72399 -0.0154947 0.00746146 0.0019462 -1.97348 -0.0652328 -9.78538 1522 1 O 11.297 16.9039 0.421767 -0.00408745 0.00212071 0.00429999 7.84466 -17.7827 1.43356 1523 2 H 10.7986 17.1594 1.25037 -0.0113546 0.00236382 -0.000279263 -5.17894 4.26826 -5.21837 1524 2 H 12.0878 17.5058 0.30949 -0.001649 0.000306665 0.0125498 -2.96897 2.69858 -2.07051 1525 1 O 1.86813 22.7054 18.1786 0.00445745 0.00178339 0.00439837 -8.48015 -3.90857 5.34874 1526 2 H 1.84623 23.4453 18.8511 0.00815377 0.00897682 -0.00355784 -0.197986 3.14741 -3.86332 1527 2 H 2.55842 22.0327 18.4455 0.0160153 0.0121036 2.56032e-05 6.37312 6.41704 -3.1447 1528 1 O 19.5058 16.3191 1.00485 0.00225745 -0.00368201 -0.00186238 1.68297 -7.68413 15.4007 1529 2 H 19.8962 16.1695 1.91339 -0.015151 0.00100245 0.00629664 1.56262 -4.51133 -1.36829 1530 2 H 19.281 15.4376 0.58943 -0.0215791 -0.00426055 0.0123706 5.61055 4.46864 -7.99416 1531 1 O 19.7457 0.896462 21.9864 0.00859148 -0.00298664 -0.000816475 -4.52967 4.74478 3.40457 1532 2 H 20.5234 0.342662 22.284 0.0141756 0.0128766 0.0137456 -1.61606 2.00866 2.83739 1533 2 H 19.9438 1.29575 21.0912 0.0188188 0.00409491 0.00470355 -1.42206 -3.3581 -1.15895 1534 1 O 17.9351 16.8342 20.8087 -0.00284507 0.00251862 -0.00878877 -2.077 2.21752 1.46482 1535 2 H 18.0332 16.1361 21.5181 0.0151496 0.00739069 -0.00662065 -0.13103 1.8639 0.581168 1536 2 H 17.5917 16.4113 19.97 0.0303516 -0.0130369 -0.014423 1.51386 3.74491 1.56447 ITEM: TIMESTEP 50040 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0573664 24.8917 -0.0573664 24.8917 -0.0573664 24.8917 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3284 23.2132 20.89 -0.00478611 -0.0041783 0.00336176 2.26477 -1.84661 5.30149 2 2 H 18.2083 22.9467 20.4964 -0.000798162 0.0148652 -0.000308163 -1.00816 4.73383 -3.09764 3 2 H 17.3881 23.1871 21.888 0.00229892 0.00470238 0.00306922 2.51592 -1.56073 -0.164146 4 1 O 2.21602 19.0976 19.4861 -0.00466511 0.00294842 -0.00210709 7.97246 3.60457 -1.61309 5 2 H 2.35471 19.5227 18.5915 0.0129251 -0.00327089 -0.00222978 -1.42028 -1.27699 -0.169691 6 2 H 2.1864 19.8064 20.191 0.00974429 0.00560913 -0.00430732 -2.10753 -0.149436 -0.592456 7 1 O 4.17481 3.11217 0.878403 0.00130281 -0.00154778 0.00103111 1.24345 -5.31437 0.370742 8 2 H 4.02653 2.12414 0.833554 -0.00695531 -0.000597408 0.0100593 -4.64381 0.474256 6.17354 9 2 H 3.55939 3.57105 0.23739 -0.014512 -0.000217842 0.0173166 1.77382 0.0652091 0.635119 10 1 O 6.7461 23.183 -0.0217978 0.00386806 -0.00420896 0.00107526 2.45664 -6.33841 -7.88977 11 2 H 6.84687 22.373 0.556163 0.00597776 -0.00961147 -0.00705032 0.0312223 -2.59307 -3.97845 12 2 H 7.40436 23.1401 24.1756 -0.0258104 -0.0164144 -0.0241275 -1.01563 6.72612 3.42483 13 1 O 7.65074 2.53489 4.34914 -0.00239887 0.000406304 -0.000420069 -6.46155 0.28139 4.45502 14 2 H 8.49507 2.10493 4.02905 -0.0168483 -0.00454073 -0.0316407 -0.953337 3.72317 2.97986 15 2 H 7.3467 2.08713 5.19013 0.0139853 -0.0125001 -0.00148431 -0.311631 0.970678 -0.434044 16 1 O 17.5208 14.9989 22.9329 0.00213859 0.00235219 -0.00164812 15.517 2.18699 -7.88249 17 2 H 18.3398 14.7631 23.4561 -0.00649009 -0.00489547 0.00839451 0.118471 -2.03902 -1.19427 18 2 H 17.4942 14.4565 22.093 0.0122144 0.00899476 -0.00615644 -2.83906 -3.15559 2.23833 19 1 O 14.3501 22.6684 23.1627 -0.00585664 -0.00534422 -0.00405532 -0.925491 10.7849 -8.58488 20 2 H 14.9234 21.9585 23.5719 -0.00315999 0.00664731 0.0127362 -6.04 -1.91503 0.763963 21 2 H 14.0939 22.3964 22.235 0.0176803 -0.0158786 -0.0073758 -3.50651 0.187865 2.31947 22 1 O 16.6864 1.66962 22.3185 -0.00616942 0.00572813 -0.000320335 8.13186 -4.35541 -13.1376 23 2 H 16.2962 1.67091 21.3977 0.00358537 0.0223712 -0.00430571 2.15827 3.41695 -0.496623 24 2 H 17.6372 1.3622 22.2772 -0.00549778 0.00754956 0.00404549 2.12812 4.94759 -0.950357 25 1 O 1.21205 3.5833 0.0807512 -0.00176746 0.00342473 0.000638461 -1.36195 8.38346 7.76783 26 2 H 0.465179 3.16345 24.514 -0.013568 0.0110469 0.0116431 6.88983 -1.99041 -6.04178 27 2 H 1.24971 4.56156 24.8254 -0.000689448 0.00464573 0.00715081 1.40216 -0.191595 -2.11611 28 1 O 6.24726 14.0296 3.95321 -0.00145555 -0.000869541 -0.00382361 12.8065 0.342612 2.15699 29 2 H 7.04655 13.8048 3.39571 0.0024268 0.00808586 -0.00168714 -1.8449 2.88896 -4.37333 30 2 H 6.07481 15.0137 3.90722 -0.0034758 -0.000784832 0.00751437 -8.38498 -2.20724 -5.73278 31 1 O 8.71609 1.3325 21.5661 0.00464511 -0.00931366 0.00557404 5.30922 -13.853 -4.60554 32 2 H 8.85955 1.04616 20.6187 0.0276301 0.0262489 -0.00153052 1.29519 6.46413 2.33853 33 2 H 7.73787 1.31965 21.7737 -0.00116566 -0.00586812 -0.0221302 1.90437 6.74525 -1.91768 34 1 O 8.02558 8.69973 6.25236 -0.0029945 0.00458504 -0.00311742 -7.7954 1.47897 -5.35694 35 2 H 8.83386 9.28022 6.1528 -0.00877846 0.0115786 -0.00830534 -0.855486 0.400528 1.20266 36 2 H 7.20217 9.26645 6.22022 -0.00644373 0.00183439 0.0414891 3.16841 -2.82398 5.43923 37 1 O 7.37038 9.08059 23.8095 0.00700657 -0.00217134 0.00556439 2.44747 0.397602 4.27116 38 2 H 6.83534 9.19698 24.6464 0.00904669 0.0165422 0.0041877 1.6551 -8.77659 1.41001 39 2 H 8.34515 9.09067 24.033 0.00738114 -0.000227575 0.00340029 0.495131 -3.68919 -1.17736 40 1 O 17.2852 0.51302 15.4407 -0.00215152 -0.00561003 0.00160072 3.11542 0.0550384 5.32482 41 2 H 17.7359 0.190165 14.6084 -0.00440893 0.0178095 -0.00857082 -2.13913 2.18578 0.134627 42 2 H 17.9575 0.583883 16.1778 0.00467911 -0.00171205 -0.00513918 0.328819 -1.69762 0.0190355 43 1 O 19.8026 1.77647 2.87954 0.0034234 0.00286603 -0.00138961 4.64453 2.37213 7.15985 44 2 H 18.9271 2.06962 2.49523 -0.000727711 0.00892982 0.012913 2.64262 -0.447274 -3.71544 45 2 H 19.8397 0.777275 2.90038 -0.000595893 0.00267889 -0.00791803 0.00988181 0.314644 1.78412 46 1 O 23.8616 1.19963 6.0275 -0.00137045 -0.0106778 -0.00323645 -8.84131 10.2549 24.4813 47 2 H 23.6406 0.713981 5.1816 -0.0175807 0.0124581 -0.0121622 8.76326 6.86226 -1.93703 48 2 H 23.0401 1.64996 6.37762 0.0102887 -0.0024258 0.0133081 -2.71157 -0.644901 -5.17186 49 1 O 22.3059 8.76984 12.4311 -0.00349409 0.00182723 0.00255133 4.5271 5.40543 -3.5472 50 2 H 22.2283 7.80458 12.1812 0.00815057 0.00447373 -0.0109443 0.684194 -0.331368 5.41488 51 2 H 21.4707 9.06154 12.8975 -0.0226723 -0.0046208 -0.0279512 4.26097 3.5133 -2.02799 52 1 O 2.46482 4.02426 22.086 -0.000383874 0.00437687 -0.000867665 4.75665 -0.640277 7.97872 53 2 H 2.1645 3.13562 22.4329 -0.0192749 0.0100182 -0.00308428 -1.50566 1.88769 1.12794 54 2 H 2.85254 3.91124 21.171 0.00410602 -0.00276754 0.00202903 -0.27816 -2.15206 0.733364 55 1 O 5.15374 9.20062 4.1921 0.00543235 -0.000874964 -0.00707586 -4.1766 16.8327 9.39201 56 2 H 5.95989 9.79238 4.20426 0.00879301 -0.00604957 0.0150223 1.72493 -3.71114 -4.2008 57 2 H 4.62634 9.37282 3.36 0.0157978 0.0207566 -0.00907915 3.33741 -6.40311 -1.54125 58 1 O 11.3538 10.5239 8.71256 -0.000596184 -0.00337602 -0.00846876 -8.53247 11.9809 -15.5367 59 2 H 10.9775 9.93299 9.42628 0.0226729 -0.0063885 0.00110908 7.45811 -1.58797 -0.889355 60 2 H 10.7892 10.4541 7.89 -0.00906999 -0.0239837 -0.000754189 -1.67358 -3.1887 1.77426 61 1 O 6.35276 13.9016 20.308 -0.00145181 0.000894409 -0.00142199 -6.92964 0.668799 -4.79166 62 2 H 6.40969 13.6418 21.272 0.00331874 -0.00517043 -0.00343888 1.46258 3.3242 0.303798 63 2 H 6.50397 13.0953 19.7359 -0.00744225 0.00397213 -0.00719396 8.46648 0.192157 2.1972 64 1 O 19.9875 23.9604 3.37603 -0.00969109 -0.00192174 -0.00236705 2.95058 4.34083 -12.466 65 2 H 19.8557 23.9851 4.36711 0.00193621 0.0018352 -0.00102235 3.62756 -1.48846 -0.658724 66 2 H 19.1849 23.5497 2.94317 -0.0114173 -0.0105342 0.00924423 -0.701869 0.990859 1.37501 67 1 O 20.8159 8.40806 -0.0226942 0.0014021 0.000747665 0.00624442 8.642 6.79039 -1.8906 68 2 H 21.1152 8.72219 0.878374 -0.0113115 0.00583066 0.00857999 -1.3407 0.175778 0.072231 69 2 H 19.8302 8.5503 24.8343 0.00667047 0.021714 -0.0171932 1.48897 -9.55444 1.12946 70 1 O 4.46953 5.23254 2.62051 0.00202332 0.00336277 0.000965764 -0.209847 -6.75278 5.22786 71 2 H 3.66436 5.80326 2.45867 0.0057954 0.00975479 0.0053721 0.86399 0.631107 0.837811 72 2 H 4.42058 4.41614 2.04493 -0.0125439 -0.00100469 0.00856172 0.252758 1.8837 -1.74701 73 1 O 23.9462 8.81442 2.41329 0.0024165 0.00101333 0.0034634 13.4662 3.75564 0.367663 74 2 H 24.489 7.98541 2.54881 0.00788187 0.0010282 -0.0189272 -5.44357 -1.90099 2.61991 75 2 H 24.1588 9.47364 3.13473 0.00801641 -0.0118603 0.0134221 -1.81262 -3.1972 2.94324 76 1 O 10.2217 14.3086 13.8157 0.00613269 -0.00336671 0.000903809 2.32319 8.37586 -2.07009 77 2 H 9.70369 14.6904 13.0502 -0.00330189 -0.0211393 -0.00141954 -1.94676 -4.08949 0.285224 78 2 H 9.93453 14.7503 14.6658 -0.012384 -0.0127273 -0.000598104 1.82148 0.252728 -0.655428 79 1 O 17.2264 9.91561 6.33867 -0.00196451 0.00610207 -0.00551965 9.14428 -4.62718 -17.715 80 2 H 17.5282 10.3667 7.1787 0.00205113 0.00252953 -0.00515382 -11.6176 -3.83892 5.05414 81 2 H 17.5299 8.96267 6.34454 -0.0027969 0.00590934 -0.0105372 -1.93212 -1.00737 0.526333 82 1 O 9.72575 14.1267 23.8557 0.00427275 0.000657288 0.000918268 -0.182122 10.1787 -2.47126 83 2 H 9.57894 14.7968 23.1279 -0.00119874 -0.0047825 -0.00283884 -2.06973 -2.44807 -2.33017 84 2 H 10.1674 14.5721 24.6347 0.01497 0.00516933 -0.00785189 -3.32409 4.89524 -1.37617 85 1 O 9.79553 10.7415 5.90134 -0.00159113 -0.000202832 -0.000140799 10.826 -0.92105 6.63199 86 2 H 10.6874 10.5442 5.49413 0.00970991 0.00869448 0.0204862 -2.74825 -1.54247 -2.61451 87 2 H 9.26892 11.3257 5.2836 0.00916127 -0.000714657 -0.00964292 -1.2252 -0.516624 2.42493 88 1 O 17.5256 2.40707 1.56114 0.00140785 -0.00518468 0.00190092 -8.61369 2.6704 -7.10627 89 2 H 16.68 2.92857 1.44568 -0.00323563 -0.00597785 0.0333511 3.832 3.37676 3.19969 90 2 H 17.3165 1.42905 1.56187 0.00197135 -0.00518521 0.0128668 -3.40985 1.09031 3.899 91 1 O 21.3682 9.38473 2.54731 -0.0036916 -0.00233559 0.00105289 -4.40518 -11.7078 -3.69644 92 2 H 22.3378 9.20806 2.37717 -0.00333289 0.00952839 -0.00869702 0.0703334 -0.596619 4.99565 93 2 H 20.9499 8.57657 2.96216 0.00223973 -0.0202686 -0.0280619 -1.30793 4.44318 1.80386 94 1 O 7.63224 11.4613 19.5615 -0.00245183 0.00450052 0.00408157 -5.64943 -6.0066 1.61937 95 2 H 7.13669 11.0137 20.306 0.00120003 0.0110051 0.0102873 -1.73621 1.63325 0.0793844 96 2 H 7.17427 11.2693 18.6934 -0.00787439 -0.00116956 0.00831019 -1.48255 1.72283 0.459554 97 1 O 0.81157 17.0921 20.4913 -0.00383669 0.0017365 -0.00134985 -6.66768 2.85606 -8.89014 98 2 H 24.8514 17.2202 20.0951 -0.00107221 0.0064366 -0.00593508 -1.99422 -0.215052 3.25246 99 2 H 1.39631 17.8636 20.2403 -0.00389355 0.00751686 0.0166536 -2.43017 0.0499873 -2.18397 100 1 O 9.55633 16.0026 16.2971 -0.00193648 -0.00100944 -0.000797351 0.815501 -0.994094 1.93016 101 2 H 10.4642 16.4156 16.3708 -0.00357186 0.0028866 -0.00383001 1.43538 -2.70063 -3.12939 102 2 H 9.56481 15.0999 16.7276 0.00206776 0.00126754 0.00366979 -0.769733 -0.368079 -0.747031 103 1 O 1.36486 10.3762 18.0576 -0.00574706 -0.00395044 0.00704427 -4.42546 6.1142 8.38718 104 2 H 2.09253 10.9194 18.4768 0.00654781 0.000590633 -0.0205277 3.20861 -3.29604 -6.14422 105 2 H 0.568432 10.9578 17.8913 0.0024506 0.00245738 -0.00924387 0.141731 0.026312 2.70884 106 1 O 3.28836 16.7732 23.243 0.00146544 -0.00120333 0.00203183 3.08169 7.65988 6.732 107 2 H 2.67764 17.0132 23.9977 -0.00149844 0.00564262 -0.00268393 -2.52885 1.87952 -2.48232 108 2 H 2.79198 16.2167 22.5766 0.00378723 -0.00600997 0.0044643 1.93946 1.28995 -1.41565 109 1 O 19.6055 9.86574 10.4956 0.00164697 -0.00133198 -4.91881e-05 -3.66758 -5.37889 -3.99847 110 2 H 19.1297 9.71137 11.3616 0.00553123 0.00471683 0.0030512 -2.53908 -0.32172 -1.6951 111 2 H 19.6569 9.00688 9.98576 0.000960046 -0.00518237 0.00655986 -1.05188 0.369994 -1.23809 112 1 O 13.4715 13.7359 17.0564 0.00155551 0.0058093 0.00176496 -6.33252 4.64117 -8.97062 113 2 H 13.2729 13.0996 17.802 0.00173464 0.0223071 0.0157441 7.1615 1.68364 1.10784 114 2 H 13.1692 14.6542 17.3124 -0.018546 0.0071919 -0.0272964 -0.243085 -3.07162 -0.110271 115 1 O 17.0394 9.43326 3.56163 -0.00142579 0.00135198 -0.00332958 -11.569 6.23588 7.16384 116 2 H 17.6016 10.1605 3.16774 0.00452953 -0.00781174 -0.0114358 3.32749 -5.66558 -3.77885 117 2 H 16.91 9.60397 4.53853 -0.00130445 0.0141904 -0.00566047 10.0758 0.991231 1.33932 118 1 O 21.4338 10.7913 23.0518 0.00129519 0.00272029 -0.00220591 -3.33702 0.649774 -2.41743 119 2 H 20.9108 10.2786 23.7328 0.00205452 -0.00524514 -0.00777479 3.91554 -3.18164 0.241031 120 2 H 21.1177 10.5465 22.1351 -0.00888648 0.0235981 -0.00419199 3.26113 -4.72445 1.36197 121 1 O 23.0513 15.1954 4.34868 0.00401171 0.0083096 0.00153742 2.06485 -1.61364 2.83942 122 2 H 23.303 14.4762 4.99651 0.00111347 0.0126038 0.00727178 -0.795768 0.925376 1.44689 123 2 H 23.8541 15.4571 3.81274 0.00160938 -0.00941053 -0.010476 -1.29954 -5.58317 -2.53427 124 1 O 17.6165 10.2453 22.7223 0.00609614 0.000733141 -0.00129773 5.7461 12.9713 2.35306 125 2 H 16.7896 10.8063 22.7627 0.0107258 0.00761784 -0.00430283 -3.25222 -4.97286 1.66807 126 2 H 17.6872 9.82028 21.8197 0.00431026 -0.00205489 -6.80168e-06 -3.84627 -6.85839 3.48306 127 1 O 2.64164 14.122 24.1533 0.00121228 0.00212253 -0.00581742 0.790696 -10.0175 -3.9296 128 2 H 2.84314 14.7492 -0.0433401 0.00640973 0.000791392 -0.00622462 -5.20838 -1.27416 1.59161 129 2 H 2.45032 14.6471 23.3239 0.0224966 0.00281901 -0.0101732 -1.0322 -1.25273 0.988406 130 1 O 8.3228 17.0965 24.1924 -0.00626063 0.00311851 0.00628764 0.911047 3.82927 -1.334 131 2 H 8.9312 17.1192 0.0367248 -0.00636424 -0.0050941 0.0064727 0.56746 -1.96903 -0.62474 132 2 H 8.86059 17.2082 23.3566 -0.00184635 -0.0271493 0.00524566 -2.64393 -5.98643 0.0582838 133 1 O 16.0668 6.66009 21.2991 -0.0043824 0.00335749 -0.00417213 5.1017 -0.492014 -5.98652 134 2 H 15.245 7.14388 21.6004 -0.0023008 0.00300779 0.00175154 -2.37224 -2.94206 -3.3941 135 2 H 16.2863 5.93628 21.9534 0.00599587 0.00961872 -0.000879996 0.279602 0.475622 -0.392579 136 1 O 13.3088 5.45493 17.525 0.00487867 -0.00113495 0.00730258 -2.39651 -2.41497 -5.98931 137 2 H 13.3884 6.26397 18.1075 -0.0115253 -0.00762651 0.0183924 0.187884 -1.14303 -0.853707 138 2 H 12.3431 5.26977 17.3419 0.00892772 -0.0154407 0.000959481 0.447412 0.0344376 -0.251463 139 1 O 18.3943 18.5548 1.62009 0.00779986 -0.00080772 -0.00370814 -18.1745 3.53325 -3.79855 140 2 H 17.4827 18.4715 1.21726 0.0102443 -0.0106382 -0.00694286 1.34226 -0.516753 -5.0164 141 2 H 18.9002 17.7037 1.47902 0.011066 -0.00166197 0.0138379 1.81676 3.13356 -1.67185 142 1 O 16.105 4.6809 23.117 0.000893993 0.0012651 0.00774151 -0.848095 -3.98735 5.80968 143 2 H 16.3165 3.70444 23.0727 0.00631369 0.00299963 -0.00232757 -0.0565395 0.12083 -0.44106 144 2 H 15.1722 4.80484 23.4558 0.00226806 -0.00725179 0.0143565 -1.00997 -0.909247 -2.88809 145 1 O 23.2855 15.0896 17.7392 0.00412426 -0.00701599 -0.00433764 6.7846 6.90201 -1.74538 146 2 H 24.2179 15.1596 17.3843 0.00370144 0.00078568 -0.00362608 1.15103 0.864924 2.31237 147 2 H 23.1951 15.6624 18.554 0.00458127 -0.0241542 0.00764027 -1.58107 -0.234512 -1.16356 148 1 O 24.2248 5.19532 5.91291 -0.000573965 -0.0042422 -0.00542102 -0.807101 -8.50698 7.24911 149 2 H 24.2344 5.37118 6.89738 -0.0106341 0.00678117 -0.00740582 0.24925 4.921 -1.08507 150 2 H 0.211819 5.05451 5.59029 0.00410492 0.00912032 0.00267698 -0.327837 5.81655 -1.10111 151 1 O 14.106 17.8059 2.943 -0.00270646 0.00569255 0.000103513 2.8951 -3.66087 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0.00669531 0.014948 0.00231618 -1.62827 -2.41202 0.835739 1389 2 H 11.524 0.616025 14.8655 -0.0140209 -0.00125833 0.0144097 0.824596 -3.35183 5.58195 1390 1 O 19.0855 12.5291 21.6446 0.00282207 -0.00258546 -0.000674844 5.79009 -2.55897 2.93548 1391 2 H 18.7506 11.7996 22.2412 -0.0064745 0.000289612 -0.00255745 -3.18104 0.333526 -1.60948 1392 2 H 20.058 12.6831 21.8199 0.00459921 -0.0151937 -1.40082e-05 -1.29457 0.417724 6.58501 1393 1 O 6.09362 1.51688 21.8811 0.00322114 0.00520883 0.00784375 1.00478 5.80478 12.3618 1394 2 H 5.88538 2.34427 22.4029 -0.0182412 0.0162975 -0.0184309 4.20572 -3.08876 2.01171 1395 2 H 5.43009 0.803836 22.108 -0.00387034 0.00897459 -0.00141111 5.90672 -3.26037 4.8291 1396 1 O 3.65608 14.4913 19.8013 -0.00125674 -0.000864992 -0.00123543 4.91481 -1.64042 -17.6118 1397 2 H 3.46754 15.3476 19.3204 -0.0151132 0.00455838 0.0140592 5.77704 2.00072 2.79755 1398 2 H 4.64492 14.3628 19.8781 0.000686505 0.0178035 0.00370327 -1.65549 -2.73323 7.78222 1399 1 O 15.2115 2.1837 14.2929 -0.00399634 -0.00411291 0.00235464 5.57346 -2.53178 -6.64669 1400 2 H 15.1013 2.29623 15.2805 0.0130233 0.00778777 0.00280849 -6.54843 5.43062 -2.8933 1401 2 H 15.8779 1.46017 14.1122 0.00523733 0.00517633 -0.000281427 -0.157207 -1.80025 6.71783 1402 1 O 15.0328 3.97316 1.41965 0.00347441 0.000211951 -0.00103095 15.1419 0.381883 5.95466 1403 2 H 14.5412 3.43699 0.733285 -0.00187707 0.00274054 0.00095964 6.61261 -1.13649 -2.6189 1404 2 H 14.5491 4.83379 1.57948 0.00921622 0.0031664 -0.000126544 -5.22611 -3.78508 1.46982 1405 1 O 11.4382 12.5945 0.198288 -0.00351464 -0.00594548 -0.00122431 1.56688 -15.4083 6.48711 1406 2 H 10.7982 13.0234 24.5097 0.00667918 -0.000972247 -0.00795012 1.02068 -1.86208 -0.449352 1407 2 H 11.114 12.7265 1.13513 -0.0200677 -0.0161598 -0.0056006 1.89115 4.86091 -0.825618 1408 1 O 2.0143 13.2035 15.7252 0.00222047 0.00188902 -0.0059845 -9.63526 -3.69968 3.55734 1409 2 H 1.21555 12.858 15.2324 0.0180999 -0.0356534 -0.00521464 2.81749 1.91054 1.31241 1410 2 H 2.83589 13.0539 15.1749 0.0104965 0.0273631 -0.000373042 -3.10768 0.476447 -0.411402 1411 1 O 15.6255 7.0311 3.62926 -0.00395341 -0.00162503 0.00427936 7.56051 -2.33559 -2.9065 1412 2 H 16.3621 6.38211 3.4383 -0.00115936 -0.00321076 0.0210276 0.539463 0.0331988 3.15333 1413 2 H 15.9818 7.96419 3.57814 -0.00184692 -0.00235687 0.00760853 1.00187 -0.186604 3.66186 1414 1 O 21.8241 24.3254 22.9994 0.00285731 -0.00301653 -0.00597427 -13.2136 -7.03701 -11.3099 1415 2 H 22.1288 24.0196 23.9015 0.0176569 0.00131451 -0.00963104 2.96865 0.235269 -2.44588 1416 2 H 21.4501 23.5484 22.4928 -0.0113019 -0.00410032 0.00634479 -0.410305 -1.00521 1.53095 1417 1 O 9.25629 21.3189 20.3884 -0.00566921 0.00380236 -0.00198451 11.2325 -3.95665 -5.00082 1418 2 H 10.2096 21.4929 20.6354 -0.00772714 0.0120483 -0.000270746 -0.216875 1.53362 1.23726 1419 2 H 9.19683 20.4663 19.8689 0.000833312 -0.00395435 0.0102324 2.4867 -2.8751 4.97728 1420 1 O 23.639 0.659135 21.6318 0.00350068 -0.00320572 0.00231219 -0.952321 -5.7257 -5.42616 1421 2 H 23.2044 0.936164 20.7747 0.0149641 -0.0163362 -0.00763855 3.16721 4.33699 0.68314 1422 2 H 22.9867 0.139478 22.1837 0.000999421 -0.0078494 -0.00519745 -3.55699 3.26819 -1.44178 1423 1 O 4.07371 19.2761 22.6359 -0.00584608 0.00620542 0.00767395 -20.7988 1.7909 -24.1645 1424 2 H 3.24558 19.782 22.3941 -0.00356597 -0.00265727 -0.0183296 0.241615 0.294881 1.14367 1425 2 H 3.82908 18.3432 22.9007 -0.00444053 0.004378 0.00215766 -0.300575 -0.0031039 -1.34581 1426 1 O 12.7694 10.2646 24.3385 0.00349264 0.00182205 0.00150635 1.48632 7.1962 5.01615 1427 2 H 12.1486 10.9861 24.6455 -0.00948247 -0.0124947 0.00866231 5.82549 3.53211 1.30044 1428 2 H 12.8298 9.55551 0.0919983 -0.00971369 -0.0202745 -0.01976 4.9545 4.18418 -0.173908 1429 1 O 5.33118 21.7404 15.0568 0.000164964 -0.000886157 0.00248207 -6.88058 2.8839 -5.84216 1430 2 H 5.04805 22.6995 15.0696 -0.00361597 -0.00188209 -0.0142761 -0.57465 -0.613713 -0.0930463 1431 2 H 4.72692 21.2225 14.4511 0.00569209 -0.0127561 0.00728117 0.766769 0.656062 -1.18745 1432 1 O 12.413 15.3146 11.4852 -0.00790578 0.00143204 0.00350583 2.49638 -6.2583 11.0438 1433 2 H 11.6553 15.3491 12.137 0.00538119 -0.0131899 0.0195646 1.18254 -2.58346 -0.402648 1434 2 H 13.2469 15.03 11.9582 0.0127204 0.040654 -0.00947271 -3.98263 1.22203 -1.91121 1435 1 O 6.13725 15.2977 24.1826 0.00253633 6.19021e-05 0.00500633 -3.25313 7.88467 -1.42804 1436 2 H 6.91872 15.8861 23.9745 0.00812466 -0.00266983 0.0188018 -0.386823 1.31493 4.22913 1437 2 H 5.29005 15.7703 23.9396 0.00785434 0.00834377 0.00298798 0.381258 0.193661 -1.69691 1438 1 O 3.45719 12.257 18.1155 0.000520166 -0.0042323 -0.00316975 1.64314 5.02273 -2.72877 1439 2 H 3.01848 12.4528 17.2384 -0.00338984 0.0107929 0.00226235 -3.1326 1.50381 2.46356 1440 2 H 3.35376 13.0447 18.7231 0.0155032 -0.00933997 0.00582252 1.77099 -1.658 1.34628 1441 1 O 24.5788 21.7292 23.3668 0.00022614 0.00529267 -0.00552881 3.63387 -4.30764 -10.2929 1442 2 H 0.535754 21.9941 23.697 -0.00276456 0.00197977 0.005026 0.00409875 -1.53431 0.00512536 1443 2 H 23.8998 22.3875 23.692 -0.000871378 0.00879173 -0.0151361 -0.503345 -6.32551 9.23372 1444 1 O 2.89688 15.6653 1.37293 0.00622417 -0.00215795 -0.0103186 12.6697 -10.9854 -4.13065 1445 2 H 2.93625 16.6057 1.03472 -0.0142854 -0.00263263 -0.0136757 -5.61588 2.68792 11.5455 1446 2 H 3.73868 15.4543 1.86997 0.00596007 0.0215931 -2.94776e-05 -3.12684 1.47112 4.038 1447 1 O 5.94624 19.0299 24.2926 -0.00153339 -0.000966595 0.00277494 25.1281 0.484373 23.5563 1448 2 H 5.43623 19.1361 23.4389 0.00542162 -0.00669949 -0.00199517 -5.09731 1.63685 5.98339 1449 2 H 6.92732 19.052 24.0998 -5.40992e-05 -0.00161979 0.0106725 -0.12804 -4.02015 -6.7954 1450 1 O 9.65279 17.5753 11.7044 0.00310808 -0.00712214 0.00483534 9.64289 5.18507 0.758101 1451 2 H 8.91025 17.9376 12.2679 0.00533265 -0.00818767 0.00826919 0.160998 -5.25391 2.95298 1452 2 H 9.66245 18.0468 10.8224 -0.0092472 -0.0155602 0.000314571 -4.98669 1.62896 1.3607 1453 1 O 6.62258 8.50672 1.66029 0.0038436 0.00405419 0.000685868 -0.891501 5.50523 -6.64005 1454 2 H 6.67855 7.79395 2.35959 0.00736476 0.0158263 0.0122549 -1.94129 1.85127 0.275333 1455 2 H 7.38028 9.14888 1.77745 -0.0096459 0.0197054 0.00123452 -1.84455 0.811606 -0.238261 1456 1 O 16.6617 13.9656 20.4072 0.00141216 0.000188215 0.00333878 3.46803 -0.839029 4.63412 1457 2 H 16.9916 13.022 20.3778 -0.01398 -0.00444553 -0.0164161 -3.15819 0.524992 -2.70717 1458 2 H 15.8808 14.0265 21.0291 0.00383531 0.000317859 0.00621462 -2.66891 -0.576435 -3.35068 1459 1 O 20.7803 14.1831 16.7735 -0.00144024 -0.00195758 -0.00533478 3.83048 -7.42983 4.64602 1460 2 H 20.5525 13.8732 17.6967 0.0190011 -0.0199985 -0.00641228 -6.5815 2.45194 -2.3667 1461 2 H 21.5474 14.8232 16.8165 0.016453 -0.0231089 -0.0123499 0.323937 -3.57202 -0.894236 1462 1 O 13.9751 8.60743 1.62273 -8.60857e-05 0.00511703 0.0043608 -0.300014 8.65785 -5.07242 1463 2 H 13.9301 9.45566 2.15064 0.00656471 0.00106299 0.0112304 3.77203 -1.63632 2.99984 1464 2 H 14.932 8.35416 1.47972 -0.00222476 -0.00355671 0.0061126 -1.37328 -0.549909 -5.97889 1465 1 O 23.4585 8.91285 20.131 0.00579391 0.00362756 -0.000675213 -0.138404 -5.3045 1.77068 1466 2 H 22.5112 8.7513 20.408 0.00914052 0.0201323 0.0199043 2.36926 4.14167 4.66553 1467 2 H 23.9792 8.06286 20.2124 0.000626524 0.00250572 0.0195112 -0.966279 0.163603 -1.53038 1468 1 O 3.47653 0.405328 2.21609 0.00459081 0.00143957 0.00589512 1.73013 0.106792 -7.89218 1469 2 H 3.12511 0.583906 3.13523 0.0195477 0.00243634 0.0113271 -3.75957 -3.41138 -1.98815 1470 2 H 4.33661 24.8482 2.28057 -0.00102723 -0.00969764 -0.00787115 1.45109 4.25547 1.93255 1471 1 O 21.5489 23.2209 12.9417 -0.000498191 0.00218548 0.00675035 11.9236 8.32446 0.932523 1472 2 H 22.1457 23.3856 12.1563 -0.00399239 0.00872606 0.00559136 1.89001 -0.201078 0.952656 1473 2 H 22.0344 23.4546 13.7842 -0.00461835 0.0164448 0.00506033 -0.283845 -2.30453 0.793663 1474 1 O 11.0139 17.2917 4.63791 -0.00349768 0.00094513 0.00442069 -6.31554 4.66273 3.39864 1475 2 H 10.9661 16.4312 5.14521 0.0044917 0.000150917 0.00360434 7.06695 -0.773323 -1.22582 1476 2 H 10.1268 17.4798 4.21625 -0.00396299 -0.00899137 0.00123686 -1.73822 -6.58642 0.614341 1477 1 O 9.35618 16.2687 21.6485 -0.00462984 0.0053005 0.00604201 -0.752058 -1.68478 1.33973 1478 2 H 10.266 16.261 21.2333 -0.00541104 -0.00286391 0.00471413 0.0711 1.52535 0.729418 1479 2 H 8.66147 16.2486 20.9293 -0.00577147 -0.00448807 0.00755791 0.217204 -0.579652 0.183309 1480 1 O 11.7152 9.3853 22.113 0.00131542 -0.00481056 -0.00380928 -7.05559 -5.56658 -9.32178 1481 2 H 10.9637 9.91644 21.7213 -0.0149897 -0.0205989 0.00632102 0.213769 0.391794 2.97445 1482 2 H 12.2125 9.94822 22.7733 -0.00365555 0.00448092 -0.0081249 -0.476792 -3.55488 1.68418 1483 1 O 10.1072 8.80346 24.4377 0.00334501 -0.00699733 -0.00412731 -8.01889 2.52596 -6.12972 1484 2 H 10.6545 8.66997 0.314917 0.00663265 0.00607848 -0.00431084 -0.566103 -0.593447 -1.00477 1485 2 H 10.7115 8.85773 23.6427 0.00105469 -0.00452335 -0.00557309 -0.91838 1.26488 -0.576413 1486 1 O 20.8264 21.9685 21.628 0.00412309 0.00238743 0.00539099 4.84486 10.7538 -0.454302 1487 2 H 20.2925 21.4103 22.2633 0.00354841 -0.00656741 -0.00312152 1.44949 -0.678007 -0.847915 1488 2 H 20.2503 22.2385 20.8564 0.00976135 -0.00109923 9.76579e-05 1.50953 -2.62468 -1.84904 1489 1 O 4.11927 21.607 18.9772 -0.00328376 0.00057682 -0.000841236 3.21986 -3.33435 1.12174 1490 2 H 4.81475 21.1664 18.4094 -0.0145503 -0.0141668 -0.00303402 0.218426 1.05085 0.603427 1491 2 H 4.15965 21.233 19.9039 0.00108478 0.00978515 0.00257433 1.71133 0.316127 -0.0897475 1492 1 O 1.77686 24.7709 0.191638 0.00516474 0.00218579 0.00312396 2.2797 -8.62679 2.57558 1493 2 H 2.41517 0.169799 0.878404 0.00133322 -0.008982 0.0121883 -0.556733 -2.74158 1.14031 1494 2 H 0.857343 24.728 0.58259 0.00223446 0.000597163 -0.0042072 -1.44375 6.40269 -3.24013 1495 1 O 12.344 16.4173 15.6982 -0.00182198 0.00453923 -0.00123845 4.17933 7.47011 2.15413 1496 2 H 12.2239 16.9464 14.858 0.00802014 0.00585356 -0.00170866 -3.57969 -2.08913 -0.634131 1497 2 H 12.7125 17.0092 16.4151 -0.0321045 0.00888836 0.0106169 0.731639 1.88354 -4.90113 1498 1 O 3.7854 16.9143 18.4873 0.00102583 -0.00760423 0.0068887 -14.4383 -2.51747 -3.72233 1499 2 H 3.15476 17.6176 18.8157 0.00128033 -0.00687657 0.0055152 3.29601 2.61633 1.8535 1500 2 H 4.15872 17.1888 17.6011 0.0245965 0.00489883 0.020875 6.72488 2.91393 6.41959 1501 1 O 10.8781 4.39042 16.0063 -0.00228081 -0.000622714 0.000262034 4.32377 1.92793 10.7592 1502 2 H 10.1622 4.08175 16.6327 0.0100254 0.00481131 0.016873 -0.823199 -1.72929 -3.25593 1503 2 H 10.7532 5.36325 15.8108 -0.00279786 -0.00108598 -0.00118813 -6.16488 -2.08732 -6.0914 1504 1 O 9.64709 18.6253 19.1717 -0.000223062 -0.0010932 -0.00130023 -4.82522 0.969111 3.42389 1505 2 H 10.3584 18.032 19.5487 -0.00215728 -0.00790696 -0.0086399 0.596933 0.887147 -0.865237 1506 2 H 8.77927 18.1291 19.1437 -0.00760077 0.0109075 0.017718 2.22219 -1.53586 -1.32745 1507 1 O 18.2206 8.57567 0.0450742 -0.00374116 -0.00357847 0.00208937 -8.01638 4.51054 4.1361 1508 2 H 17.7209 7.72577 0.213133 0.00580498 -0.00927126 0.00113988 -3.94985 2.33813 -1.4239 1509 2 H 17.6485 9.19875 24.4607 -0.00765298 -0.0125436 -0.0039911 6.28357 -0.133212 -6.87768 1510 1 O 19.9483 14.3184 24.1528 0.00354608 -0.00618205 -0.00549267 5.33713 -2.81588 -2.76441 1511 2 H 20.4969 13.8072 24.8145 0.0123419 0.0141915 0.00284247 -1.86787 -3.86232 -3.25284 1512 2 H 20.5487 14.7178 23.4598 -0.000239851 0.0202684 0.00665464 -3.03816 3.36911 1.95412 1513 1 O 23.3862 23.6776 15.4405 -0.00210192 0.00600494 -0.000734499 1.19505 -0.265087 1.15391 1514 2 H 24.0913 24.3747 15.3097 -0.000370345 0.000976147 -0.0174281 -2.65236 1.46642 -1.02095 1515 2 H 23.1031 23.6657 16.3996 -0.0161624 0.0431528 -0.00451843 1.68105 -0.854466 -3.47039 1516 1 O 12.2302 21.2034 20.7811 -0.0050577 -0.000699758 0.00428438 -7.89509 10.6216 2.65369 1517 2 H 13.0963 20.7054 20.8273 0.0147123 0.0336855 0.00320171 -6.66514 -2.83099 -4.32304 1518 2 H 12.2812 21.8947 20.0602 -0.0397042 -0.0107882 -0.00772077 2.11439 -3.55723 1.14407 1519 1 O 23.9835 0.20218 3.71291 0.0014755 0.00801776 -0.00283451 3.854 -10.4063 -4.78635 1520 2 H 23.3671 0.504316 2.98564 0.00819505 0.0183979 -0.00405335 2.97375 6.97319 1.08215 1521 2 H 24.0226 24.152 3.72303 -0.0161474 0.00743852 -0.00215978 -1.17663 -0.0427931 -9.99874 1522 1 O 11.2929 16.9063 0.424876 -0.00387986 0.00164731 0.00433383 8.00972 -18.4126 1.1771 1523 2 H 10.786 17.1631 1.24789 -0.0134403 0.00416005 -0.0024851 -4.87484 4.38772 -5.41059 1524 2 H 12.0855 17.5072 0.320388 -0.00284703 0.00139603 0.0116329 -2.80433 2.55064 -2.34349 1525 1 O 1.87141 22.7082 18.1837 0.00424403 0.00169895 0.00453794 -7.81881 -2.54001 5.35 1526 2 H 1.85327 23.4561 18.8474 0.00799541 0.0102226 -0.00513411 -0.562346 2.85843 -3.73317 1527 2 H 2.57476 22.0471 18.4455 0.0184391 0.0146862 -0.00133314 5.31141 6.03165 -3.40242 1528 1 O 19.5088 16.3157 1.00204 0.00229454 -0.00387194 -0.00144983 1.16614 -6.86137 16.1419 1529 2 H 19.8821 16.17 1.91834 -0.0143406 -0.00100712 0.00569005 2.33719 -5.17149 -1.55245 1530 2 H 19.2612 15.4345 0.598948 -0.0192045 -0.00256771 0.00904201 5.82431 3.68691 -8.0406 1531 1 O 19.7549 0.892375 21.9866 0.00847597 -0.00285712 -0.000718218 -4.25879 5.14459 4.10598 1532 2 H 20.5381 0.354738 22.2993 0.0134539 0.0136104 0.0147818 -1.85653 1.53155 2.16001 1533 2 H 19.9631 1.29803 21.0965 0.0181967 0.00268529 0.00418354 -1.56949 -3.43282 -1.34513 1534 1 O 17.9328 16.8372 20.8008 -0.00288896 0.00257317 -0.00875183 -1.29446 1.96806 1.31314 1535 2 H 18.0489 16.1442 21.5125 0.0150292 0.00817894 -0.00635732 -0.444102 1.93677 0.685459 1536 2 H 17.6229 16.3994 19.9566 0.0308274 -0.0114667 -0.0137372 0.788695 3.81671 1.73526 ITEM: TIMESTEP 50041 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0586421 24.893 -0.0586421 24.893 -0.0586421 24.893 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3241 23.2101 20.8943 -0.00470898 -0.0042226 0.00349606 3.60878 -1.5634 4.98737 2 2 H 18.2079 22.9637 20.4963 -0.00125372 0.0167822 -0.00152501 -1.1872 4.50779 -2.76586 3 2 H 17.3914 23.1926 21.892 0.00325487 0.00398698 0.00300105 2.0911 -1.88487 -0.163329 4 1 O 2.21041 19.1012 19.4847 -0.00443342 0.00303601 -0.00214249 9.72259 3.11017 -1.10522 5 2 H 2.36631 19.5199 18.5899 0.0120942 -0.00373736 -0.00232872 -2.57888 -0.971821 -0.307798 6 2 H 2.19466 19.8127 20.1874 0.00869354 0.00560195 -0.00457728 -2.95228 0.116748 -0.709797 7 1 O 4.17528 3.10961 0.878259 0.00132162 -0.00169406 0.0010465 0.202683 -5.88161 0.811542 8 2 H 4.01775 2.12259 0.84371 -0.00876433 -0.000363112 0.0126395 -4.07533 0.654503 6.26246 9 2 H 3.54434 3.56994 0.253593 -0.0136952 -0.000179628 0.017483 2.15703 0.118851 0.172669 10 1 O 6.74942 23.1798 -0.0220978 0.00390138 -0.00437646 0.000865069 0.11219 -6.49418 -8.18023 11 2 H 6.85229 22.3639 0.547074 0.0061336 -0.0105302 -0.00855116 0.721698 -1.83699 -3.25572 12 2 H 7.37783 23.1262 24.1534 -0.0259697 -0.0135256 -0.0226053 0.239243 7.18809 3.90177 13 1 O 7.64777 2.53429 4.34795 -0.00257389 0.000414734 -0.000314382 -6.93713 0.36552 3.62593 14 2 H 8.47762 2.10011 3.99717 -0.0170666 -0.00298547 -0.0301805 -0.104074 3.76937 4.04545 15 2 H 7.3601 2.07377 5.18782 0.0137619 -0.012016 -0.00165083 -0.760507 1.35744 -0.368812 16 1 O 17.5237 15.0015 22.9322 0.00254854 0.00240786 -0.00184531 15.8482 2.08342 -7.2078 17 2 H 18.334 14.758 23.4654 -0.00638185 -0.00572752 0.00781504 0.400932 -1.97187 -1.5951 18 2 H 17.5063 14.4651 22.0883 0.0109391 0.00769227 -0.00527185 -3.30167 -3.1175 2.02205 19 1 O 14.3444 22.6643 23.1596 -0.00587465 -0.00505331 -0.00427198 -0.48284 11.436 -8.00723 20 2 H 14.9193 21.9657 23.586 -0.00564096 0.00577809 0.0129302 -5.91568 -2.27109 0.175405 21 2 H 14.1111 22.3815 22.2291 0.0161639 -0.0157432 -0.00646007 -3.79441 0.459204 2.0905 22 1 O 16.6808 1.67419 22.3191 -0.00595888 0.00561376 -0.000664139 7.93842 -4.36138 -13.1588 23 2 H 16.3006 1.69289 21.3942 0.00443503 0.0237843 -0.00444195 1.93702 3.39973 -0.161303 24 2 H 17.6327 1.36965 22.2821 -0.00464459 0.00954068 0.00369506 1.98117 4.64922 -0.736857 25 1 O 1.20912 3.58593 0.0802296 -0.00179983 0.00365036 0.00085021 -1.12299 8.89068 8.43043 26 2 H 0.451819 3.17314 24.5256 -0.0107117 0.010151 0.00902366 6.86872 -2.32261 -6.57636 27 2 H 1.24816 4.56536 24.8334 -0.000158964 0.00456316 0.0061725 1.15375 -0.204734 -2.59548 28 1 O 6.24534 14.0289 3.94855 -0.00111708 -0.00086354 -0.00375558 13.0729 0.11176 3.02559 29 2 H 7.04805 13.8137 3.39219 0.00164673 0.00926815 -0.00349778 -1.91309 2.81059 -4.35185 30 2 H 6.06895 15.0127 3.91268 -0.00695055 -0.00169242 0.00502114 -8.35932 -2.16626 -6.27842 31 1 O 8.72043 1.32187 21.5726 0.00478124 -0.00965736 0.00541201 5.12714 -12.4838 -7.75665 32 2 H 8.88708 1.07259 20.6185 0.0279877 0.0286504 -0.00039174 0.437159 5.11633 3.14818 33 2 H 7.73662 1.31405 21.7522 -0.000263643 -0.00311793 -0.0225276 2.4416 6.50464 -0.00477523 34 1 O 8.02203 8.70396 6.24854 -0.00320309 0.00463353 -0.00324017 -8.17362 2.25396 -4.04768 35 2 H 8.82454 9.29156 6.1441 -0.00911183 0.0117039 -0.00789628 -0.753799 0.206689 0.765624 36 2 H 7.19585 9.26737 6.26221 -0.00501856 0.000572582 0.0435427 3.69666 -3.25548 4.47006 37 1 O 7.3769 9.07808 23.8163 0.00706422 -0.00215967 0.00565842 1.99871 0.483729 2.94994 38 2 H 6.84416 9.21137 24.6521 0.00970681 0.0128945 0.00485312 1.52877 -8.79459 1.79775 39 2 H 8.35222 9.08933 24.0373 0.00757003 -0.00179298 0.00294593 0.417517 -3.85385 -1.01084 40 1 O 17.2836 0.506193 15.4427 -0.00206493 -0.00559506 0.0017295 3.49626 1.06016 4.53282 41 2 H 17.7316 0.207178 14.6 -0.00530193 0.0185664 -0.00843444 -2.16529 1.46747 0.51966 42 2 H 17.9628 0.580608 16.173 0.00479416 -0.00249802 -0.00510315 0.227099 -2.09019 0.152882 43 1 O 19.8068 1.77828 2.87726 0.00354439 0.00292191 -0.00119203 4.62743 1.91663 7.944 44 2 H 18.9275 2.0774 2.50636 0.000395768 0.00874543 0.0112015 2.77064 -0.438224 -4.52708 45 2 H 19.8398 0.778829 2.89185 -0.000576171 0.00279876 -0.0071692 0.0849484 0.263851 1.82147 46 1 O 23.8612 1.18794 6.02393 -0.00159859 -0.010398 -0.00257661 -8.61412 11.0945 25.9675 47 2 H 23.626 0.726667 5.1683 -0.0138005 0.0151402 -0.0128599 9.44585 6.06582 -1.42921 48 2 H 23.0509 1.6463 6.38923 0.00904411 -0.00268169 0.0111479 -3.2823 -0.588915 -5.23238 49 1 O 22.3034 8.77137 12.4336 -0.00336483 0.00196889 0.00243658 5.34042 5.43883 -5.21581 50 2 H 22.2376 7.80852 12.1713 0.00828174 0.00427002 -0.00860565 -0.0494312 -0.648726 5.85046 51 2 H 21.4498 9.05731 12.8692 -0.0207592 -0.00315396 -0.0284771 4.9496 3.55313 -0.515144 52 1 O 2.46348 4.02777 22.0862 -0.000266876 0.00435784 -0.000659492 4.18947 -0.792034 7.9381 53 2 H 2.14386 3.14508 22.431 -0.019839 0.0108004 -0.00262763 -1.21858 1.88482 1.07138 54 2 H 2.85561 3.90716 21.1741 0.00401798 -0.00364067 0.00235485 -0.14471 -2.05606 0.837287 55 1 O 5.15837 9.19964 4.18431 0.00532079 -0.000439403 -0.00681927 -4.32732 16.4751 10.1947 56 2 H 5.96838 9.78529 4.21757 0.00949457 -0.00750389 0.0132507 1.65849 -3.29859 -4.33056 57 2 H 4.64203 9.39194 3.34967 0.0171265 0.0181247 -0.00974607 3.07036 -6.27148 -1.67539 58 1 O 11.3529 10.5205 8.70351 -0.000821742 -0.00308527 -0.00885946 -8.72177 10.2381 -14.3899 59 2 H 11.0015 9.92602 9.4269 0.0256461 -0.00680796 0.000740516 6.87609 -0.435355 -0.886229 60 2 H 10.7796 10.4293 7.88916 -0.00974423 -0.0251951 5.22147e-05 -1.57831 -2.6567 2.11116 61 1 O 6.3506 13.9026 20.3073 -0.00163119 0.00091762 -0.0015444 -6.79767 1.11114 -4.57822 62 2 H 6.4127 13.6374 21.2696 0.00392461 -0.00379416 -0.00330587 1.45792 3.30566 0.335945 63 2 H 6.49768 13.0994 19.7299 -0.00393926 0.0040411 -0.00631361 8.41029 0.141534 2.0424 64 1 O 19.9786 23.9597 3.37258 -0.00960202 -0.00180043 -0.00267412 3.81021 4.92738 -11.0313 65 2 H 19.8592 23.9878 4.36512 0.0033753 0.00115161 -0.00130536 3.30741 -1.80482 -0.705315 66 2 H 19.174 23.5405 2.95173 -0.0116441 -0.0100835 0.0097284 -0.394447 1.17716 0.96105 67 1 O 20.8183 8.40849 -0.0177466 0.00163895 0.000934995 0.0061881 9.48039 7.54086 -2.38394 68 2 H 21.1045 8.72768 0.885789 -0.0118653 0.00590487 0.00859278 -1.33196 0.183717 -0.00772469 69 2 H 19.838 8.56963 24.8186 0.00710542 0.0175713 -0.016561 0.609069 -10.3997 1.91099 70 1 O 4.47073 5.23508 2.62054 0.00201369 0.00318244 0.00110741 -0.516387 -7.02117 5.6103 71 2 H 3.66944 5.81247 2.4632 0.00616574 0.0100092 0.00567581 0.922425 0.597929 0.627452 72 2 H 4.40727 4.4147 2.05207 -0.0123537 -0.000178735 0.0077275 0.659484 2.09583 -2.26984 73 1 O 23.95 8.81512 2.41573 0.00276532 0.00111549 0.00346749 13.2249 4.06342 -0.0367784 74 2 H 24.497 7.98559 2.52942 0.00560763 0.000187957 -0.0177159 -5.51226 -2.1474 3.21028 75 2 H 24.1676 9.46081 3.14781 0.00720806 -0.0131872 0.0146042 -2.07973 -3.20028 2.75705 76 1 O 10.2276 14.3055 13.8168 0.00617692 -0.00315367 0.000844519 1.09239 7.89954 -2.45972 77 2 H 9.6997 14.6687 13.0489 -0.00393736 -0.0227067 -0.00129284 -1.11639 -3.47036 0.324823 78 2 H 9.92227 14.7378 14.6653 -0.011528 -0.0125453 -0.000851964 2.29933 0.620444 -0.568001 79 1 O 17.2251 9.9214 6.33229 -0.00172688 0.00598234 -0.00597726 9.01939 -4.49758 -17.3132 80 2 H 17.5284 10.3682 7.17406 -0.0027819 0.000958833 -0.00306298 -11.6698 -3.72867 5.0189 81 2 H 17.5272 8.96802 6.33349 -0.00357441 0.00549738 -0.0102911 -1.81524 -0.975682 0.656039 82 1 O 9.72975 14.1277 23.8578 0.00427054 0.000923026 0.000848429 0.0354195 10.1489 -2.86521 83 2 H 9.57702 14.7917 23.1257 -0.00204602 -0.00578118 -0.00376417 -2.01329 -2.36566 -2.12954 84 2 H 10.1814 14.5785 24.6278 0.0135772 0.00717134 -0.00840113 -3.38199 4.75324 -1.27299 85 1 O 9.79381 10.7411 5.90062 -0.00130775 -0.000230809 3.79664e-05 10.839 -1.21973 7.03953 86 2 H 10.6964 10.5524 5.51336 0.00858331 0.00804355 0.0192571 -2.67708 -1.59112 -3.30081 87 2 H 9.27751 11.3247 5.27373 0.00858432 -0.000892952 -0.00857731 -1.55179 -0.342737 2.70647 88 1 O 17.5274 2.40089 1.56184 0.00116752 -0.0051122 0.00174307 -9.75986 2.84499 -4.95666 89 2 H 16.678 2.92232 1.47857 -0.00155237 -0.00454904 0.0343721 4.27774 3.50601 1.73086 90 2 H 17.3183 1.42297 1.57444 0.000636836 -0.00472515 0.0142502 -3.01987 1.12478 2.77121 91 1 O 21.3654 9.38193 2.5473 -0.00380526 -0.00263192 0.000940325 -4.30716 -10.9688 -4.90726 92 2 H 22.3355 9.21713 2.36849 -0.00326165 0.00919402 -0.00649633 0.271816 -1.01135 5.60553 93 2 H 20.9528 8.55683 2.9335 0.00170583 -0.0184037 -0.0270305 -1.26391 4.536 3.15641 94 1 O 7.62923 11.4656 19.5664 -0.00260385 0.00434133 0.00413375 -5.9905 -6.14452 2.39313 95 2 H 7.13699 11.0249 20.3171 0.000410131 0.0116434 0.0102598 -2.06952 1.44579 -0.208641 96 2 H 7.16555 11.2684 18.7025 -0.00841122 -0.000410326 0.0084518 -1.10682 1.93519 0.225614 97 1 O 0.806459 17.0943 20.4907 -0.0039993 0.00180592 -0.00156385 -5.78932 2.46276 -7.48433 98 2 H 24.8512 17.2271 20.0906 -0.00190709 0.00624887 -0.00458831 -2.02905 -0.687392 3.23497 99 2 H 1.39079 17.8717 20.2573 -0.00487082 0.00749991 0.015617 -2.28015 -0.12912 -2.8056 100 1 O 9.55412 16.0019 16.2967 -0.00192187 -0.00102855 -0.00073685 0.29103 -0.472955 2.6928 101 2 H 10.4607 16.4183 16.3668 -0.00296251 0.00174201 -0.00520998 1.49959 -2.81362 -3.52134 102 2 H 9.56643 15.1014 16.7316 0.00178139 0.0010891 0.00331357 -0.609458 -0.49132 -0.968162 103 1 O 1.35792 10.3722 18.0654 -0.00583472 -0.00377757 0.007249 -2.30982 7.08681 7.30828 104 2 H 2.09869 10.9191 18.4556 0.00770858 -0.000834788 -0.0229544 2.38678 -3.57218 -5.5558 105 2 H 0.5697 10.9601 17.8831 0.00238569 0.00237007 -0.00797648 -0.45368 -0.446184 3.39503 106 1 O 3.28893 16.7726 23.2462 0.00154487 -0.00099416 0.0022068 3.00081 8.3315 6.66025 107 2 H 2.67462 17.0197 23.9957 -0.00249967 0.00641542 -0.00369713 -2.29609 1.84613 -2.40074 108 2 H 2.79518 16.2114 22.5818 0.00456431 -0.0054779 0.00390237 1.80619 1.27184 -1.29051 109 1 O 19.6079 9.86407 10.4953 0.00155323 -0.0014668 -0.000153981 -3.49345 -4.93882 -4.01653 110 2 H 19.1354 9.71574 11.3642 0.00444034 0.00457479 0.0023332 -2.71551 -0.361132 -1.76359 111 2 H 19.6584 9.00143 9.99181 0.000520885 -0.00502086 0.00602962 -1.0639 0.406513 -1.31468 112 1 O 13.4731 13.7419 17.0585 0.00139262 0.00593239 0.00153295 -6.11718 4.804 -8.76471 113 2 H 13.2763 13.1224 17.8185 0.00462661 0.0230613 0.0161796 6.77412 1.95789 0.995848 114 2 H 13.1507 14.661 17.2856 -0.0186567 0.00590692 -0.0272458 -0.296587 -3.11764 0.345145 115 1 O 17.0383 9.43439 3.55749 -0.00172098 0.00152218 -0.0031415 -11.0149 6.78898 7.20302 116 2 H 17.6074 10.1513 3.15458 0.00581868 -0.0101536 -0.0129453 2.88584 -5.6214 -3.4987 117 2 H 16.9113 9.61808 4.53234 0.00290029 0.0145009 -0.00509962 10.1844 0.509534 1.36127 118 1 O 21.436 10.7939 23.0507 0.00120993 0.00274908 -0.00226339 -3.17704 1.56631 -1.99083 119 2 H 20.9145 10.2724 23.7262 0.00370977 -0.00653411 -0.00766087 4.06099 -3.03107 0.305292 120 2 H 21.1104 10.569 22.1322 -0.00751354 0.0214527 -0.00367171 3.35141 -5.60546 1.14361 121 1 O 23.0565 15.2039 4.34943 0.00405907 0.00826471 0.00160495 1.57851 -1.77518 2.33341 122 2 H 23.305 14.4892 5.00333 0.000811243 0.0130365 0.0078944 -0.660164 1.16366 1.55561 123 2 H 23.8566 15.4468 3.80086 0.00100675 -0.0116952 -0.0114453 -1.60369 -5.42857 -2.13955 124 1 O 17.6232 10.2459 22.7221 0.00624602 0.00107486 -0.00123632 5.74899 13.1677 2.33662 125 2 H 16.8001 10.8127 22.7598 0.00931337 0.00552543 -0.00364218 -3.54994 -5.1069 1.51384 126 2 H 17.6913 9.81653 21.8214 0.00271373 -0.00493518 0.00149148 -3.84522 -7.02105 3.73646 127 1 O 2.64186 14.1242 24.1486 0.00123884 0.00184298 -0.00591979 1.24719 -11.352 -3.93068 128 2 H 2.84749 14.75 -0.0505088 0.0042584 0.000269901 -0.00556775 -5.15569 -1.23839 1.57145 129 2 H 2.47158 14.6499 23.315 0.0219405 0.00235964 -0.00971111 -1.63972 -0.95981 1.23468 130 1 O 8.31613 17.1001 24.1999 -0.00622432 0.00320847 0.00624461 1.833 3.06804 -1.92351 131 2 H 8.9246 17.1142 0.0418018 -0.00616537 -0.00587062 0.00622832 0.388666 -1.77435 -0.550668 132 2 H 8.85783 17.1803 23.363 -0.00306665 -0.0294839 0.0053202 -3.23671 -5.27209 0.302624 133 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-10.6688 -6.32751 1520 2 H 23.377 0.522943 2.98085 0.00943192 0.0211476 -0.00360365 2.98887 6.28258 1.08337 1521 2 H 24.0074 24.1606 3.71791 -0.016475 0.00744055 -0.00630627 -0.407655 0.0550431 -9.9819 1522 1 O 11.289 16.9081 0.427999 -0.00366987 0.00116167 0.00436288 8.03029 -18.7211 1.0676 1523 2 H 10.7714 17.1686 1.24313 -0.0153768 0.00597255 -0.00476743 -4.46067 4.34722 -5.58768 1524 2 H 12.082 17.5096 0.330298 -0.00396422 0.00239735 0.0105959 -2.57983 2.27475 -2.64939 1525 1 O 1.87448 22.7109 18.1889 0.00404997 0.00165148 0.00467755 -7.00074 -1.08187 5.35126 1526 2 H 1.86007 23.468 18.8422 0.007677 0.0113378 -0.00664495 -0.969212 2.51881 -3.54853 1527 2 H 2.5933 22.0641 18.444 0.0203853 0.0170824 -0.00277499 4.07244 5.51945 -3.54562 1528 1 O 19.5119 16.3121 0.999634 0.00232039 -0.0040426 -0.00102185 0.822791 -6.21197 16.5832 1529 2 H 19.8691 16.1683 1.92264 -0.0132295 -0.00328368 0.00501883 3.0115 -5.7985 -1.67992 1530 2 H 19.244 15.4331 0.605113 -0.0167546 -0.00117915 0.00572312 5.97389 3.00305 -7.94855 1531 1 O 19.7641 0.888407 21.9869 0.00836608 -0.00271561 -0.000602086 -4.10099 5.66386 4.77217 1532 2 H 20.552 0.367432 22.3155 0.01264 0.0141251 0.0155268 -2.06048 0.953058 1.43466 1533 2 H 19.9818 1.29887 21.1013 0.0175283 0.00125001 0.003594 -1.64475 -3.48223 -1.49416 1534 1 O 17.9304 16.8402 20.7929 -0.00291222 0.00262178 -0.00871803 -0.500157 1.7637 1.2254 1535 2 H 18.0644 16.1532 21.5072 0.0147797 0.00898716 -0.00605491 -0.753388 1.96037 0.769616 1536 2 H 17.6544 16.3891 19.944 0.0309957 -0.00988965 -0.0129875 0.0326288 3.77861 1.87258 ITEM: TIMESTEP 50042 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0599201 24.8943 -0.0599201 24.8943 -0.0599201 24.8943 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.32 23.2069 20.8988 -0.00459667 -0.00425788 0.0036207 4.95654 -1.15694 4.5636 2 2 H 18.207 22.9825 20.495 -0.00178205 0.0185865 -0.00258788 -1.35898 4.19221 -2.35608 3 2 H 17.3956 23.1973 21.896 0.00403198 0.00312869 0.00293597 1.65451 -2.24949 -0.149238 4 1 O 2.20506 19.105 19.4833 -0.00415758 0.00310885 -0.00216394 11.3511 2.47673 -0.546695 5 2 H 2.37684 19.5166 18.5882 0.010792 -0.00406056 -0.00249181 -3.69181 -0.586744 -0.478846 6 2 H 2.20169 19.8191 20.1835 0.00731114 0.00571626 -0.00489993 -3.70599 0.435899 -0.846396 7 1 O 4.17576 3.10688 0.878134 0.00131422 -0.00185538 0.00107377 -0.762233 -6.46519 1.27964 8 2 H 4.00728 2.12131 0.856464 -0.0103356 -4.41004e-05 0.0152436 -3.49893 0.88254 6.28948 9 2 H 3.53018 3.56888 0.269866 -0.0127322 -0.000123799 0.0174512 2.47881 0.150102 -0.320354 10 1 O 6.75274 23.1764 -0.0226139 0.00387099 -0.0045433 0.000648185 -2.41648 -6.2893 -8.40292 11 2 H 6.858 22.354 0.536631 0.00659066 -0.0111391 -0.00975772 1.48266 -1.10074 -2.56095 12 2 H 7.35139 23.1152 24.1328 -0.0255958 -0.0104998 -0.0209034 1.55412 7.3872 4.29156 13 1 O 7.64462 2.53369 4.34685 -0.00276222 0.000427569 -0.000229136 -7.48025 0.618323 2.89217 14 2 H 8.46013 2.09685 3.96697 -0.0169292 -0.0014356 -0.0283162 0.760408 3.69772 4.928 15 2 H 7.37319 2.06098 5.18535 0.0133531 -0.0113864 -0.00178727 -1.20458 1.6727 -0.289167 16 1 O 17.527 15.0042 22.9313 0.00296422 0.00245865 -0.00202364 15.9568 1.81376 -6.44048 17 2 H 18.3283 14.7521 23.474 -0.00615088 -0.00651899 0.00707357 0.709914 -1.84375 -1.97518 18 2 H 17.5171 14.4723 22.0845 0.00948498 0.00642731 -0.00448301 -3.70169 -2.9752 1.77725 19 1 O 14.3387 22.6604 23.1563 -0.00588293 -0.00474889 -0.00447312 -0.180728 11.8207 -7.39861 20 2 H 14.9126 21.972 23.6001 -0.00803986 0.00478499 0.0128833 -5.64528 -2.5123 -0.397063 21 2 H 14.1266 22.3669 22.2241 0.0145417 -0.0154908 -0.00564695 -4.0169 0.752094 1.82544 22 1 O 16.6754 1.67865 22.3192 -0.00575281 0.00550104 -0.00100791 7.79067 -4.23074 -13.1366 23 2 H 16.3058 1.71628 21.3907 0.00518225 0.0251789 -0.00443398 1.66493 3.32776 0.198248 24 2 H 17.629 1.37903 22.2866 -0.0038649 0.0113888 0.00343564 1.77425 4.25892 -0.511953 25 1 O 1.20615 3.58879 0.0799264 -0.00182677 0.00388746 0.00107546 -0.946717 9.26268 8.80119 26 2 H 0.441307 3.18186 24.5345 -0.00787541 0.00913381 0.0062262 6.7945 -2.5756 -6.90034 27 2 H 1.2471 4.56907 24.8403 0.000275441 0.00447787 0.00501999 0.939388 -0.20473 -2.95592 28 1 O 6.24376 14.0282 3.94397 -0.000773349 -0.000860472 -0.00366809 13.2102 0.118427 3.64631 29 2 H 7.04875 13.8237 3.38686 0.000835004 0.0104022 -0.00528352 -1.99769 2.65688 -4.25395 30 2 H 6.05961 15.0108 3.91552 -0.0104073 -0.00260712 0.00233329 -8.29934 -2.24178 -6.67138 31 1 O 8.7249 1.31091 21.5788 0.00491496 -0.00995989 0.00517164 5.12476 -10.7042 -10.599 32 2 H 8.9148 1.10114 20.6196 0.0279814 0.0304511 0.0010367 -0.458182 3.56995 3.73465 33 2 H 7.73638 1.31115 21.7306 0.000823587 -0.000512488 -0.0221383 2.79715 6.04871 1.87323 34 1 O 8.01827 8.70824 6.24462 -0.00342038 0.00470033 -0.00332625 -8.46223 2.87916 -2.55294 35 2 H 8.81491 9.30299 6.13572 -0.00940917 0.0117537 -0.00767879 -0.681891 0.0370757 0.279755 36 2 H 7.19106 9.26695 6.30605 -0.00338979 -0.000838629 0.0451553 4.14994 -3.54428 3.31477 37 1 O 7.38348 9.07559 23.8232 0.00711052 -0.0021475 0.00572092 1.57956 0.435497 1.85899 38 2 H 6.85361 9.22211 24.6586 0.0103138 0.00925309 0.00565446 1.39912 -8.74728 2.06512 39 2 H 8.35946 9.0864 24.0412 0.00772587 -0.00341187 0.00255199 0.335891 -3.94735 -0.886388 40 1 O 17.2821 0.499392 15.4448 -0.00197033 -0.00555368 0.00183856 3.72785 2.0755 3.81753 41 2 H 17.7264 0.224799 14.5919 -0.00618878 0.0190115 -0.00814361 -2.10971 0.682943 0.878946 42 2 H 17.9682 0.576464 16.1683 0.00487521 -0.00343567 -0.00501912 0.165029 -2.42868 0.250341 43 1 O 19.8112 1.78014 2.8752 0.00366485 0.00296556 -0.000974526 4.60354 1.43719 8.68476 44 2 H 18.9292 2.08499 2.5156 0.00156416 0.00856616 0.00917208 2.85939 -0.422726 -5.24793 45 2 H 19.84 0.780491 2.88409 -0.000526087 0.00289737 -0.00640947 0.156192 0.212238 1.83696 46 1 O 23.8607 1.17654 6.02104 -0.00182048 -0.0100978 -0.00188214 -8.36474 11.8104 27.133 47 2 H 23.6153 0.741869 5.1544 -0.00976375 0.0174625 -0.0133223 10.0006 5.1289 -0.80299 48 2 H 23.0603 1.64239 6.39868 0.00758672 -0.00290636 0.00897582 -3.7372 -0.494543 -5.23032 49 1 O 22.3012 8.77303 12.436 -0.0032111 0.00211108 0.00227881 6.39956 5.44666 -6.83758 50 2 H 22.2469 7.81218 12.1639 0.00810825 0.00393805 -0.0061089 -0.783809 -0.949502 6.17735 51 2 H 21.431 9.05455 12.8407 -0.0186099 -0.00168718 -0.0283732 5.3999 3.51355 1.00631 52 1 O 2.46225 4.03126 22.0866 -0.000164824 0.00433495 -0.000452801 3.61423 -0.935851 7.86653 53 2 H 2.12272 3.15532 22.4296 -0.0202784 0.011572 -0.00220142 -0.905423 1.83673 0.981473 54 2 H 2.85862 3.90222 21.1775 0.00398231 -0.00446727 0.00272121 -0.0258559 -1.9281 0.928812 55 1 O 5.16289 9.19909 4.17678 0.0052066 -1.4597e-05 -0.00654589 -4.37813 16.0125 10.6784 56 2 H 5.97756 9.77683 4.22908 0.0101552 -0.00878345 0.0114627 1.52783 -2.86944 -4.28108 57 2 H 4.659 9.40845 3.33865 0.0183311 0.0155616 -0.0104386 2.73966 -6.07302 -1.66469 58 1 O 11.3519 10.5174 8.69408 -0.00104922 -0.00284104 -0.00921831 -8.68071 8.42442 -13.1015 59 2 H 11.0285 9.91886 9.42715 0.0283361 -0.00673738 0.000370958 6.09375 0.773238 -0.894251 60 2 H 10.7694 10.4033 7.88918 -0.0103757 -0.0261812 0.000992517 -1.4674 -2.10278 2.41972 61 1 O 6.34826 13.9037 20.3065 -0.00180531 0.000950342 -0.00166066 -6.52743 1.39627 -4.32141 62 2 H 6.41631 13.6344 21.2672 0.0045191 -0.00242321 -0.0031607 1.4079 3.29905 0.362515 63 2 H 6.49488 13.1035 19.7248 -0.000479483 0.00410899 -0.00549468 8.25941 0.186906 1.90158 64 1 O 19.9698 23.9591 3.36883 -0.00948956 -0.00166332 -0.00294154 4.74113 5.54954 -9.43561 65 2 H 19.864 23.9897 4.36285 0.00466836 0.000347744 -0.00160566 2.9243 -2.06824 -0.742096 66 2 H 19.163 23.5318 2.96069 -0.011739 -0.00956661 0.0100344 -0.0670086 1.31037 0.516682 67 1 O 20.8209 8.40911 -0.0128633 0.00189496 0.00113919 0.00611959 10.1084 8.08111 -2.82367 68 2 H 21.0933 8.73324 0.893199 -0.0123952 0.00598482 0.00856344 -1.22535 0.203473 -0.130851 69 2 H 19.846 8.58465 24.8037 0.00718894 0.0131458 -0.0156236 -0.204281 -10.9193 2.60061 70 1 O 4.47193 5.23744 2.62072 0.00199685 0.00299695 0.00125853 -0.760701 -7.14899 5.95382 71 2 H 3.6749 5.82193 2.46799 0.0065554 0.0102446 0.00589246 0.957184 0.53981 0.418326 72 2 H 4.39424 4.41414 2.05827 -0.0119999 0.000722478 0.00668904 1.04126 2.24662 -2.73148 73 1 O 23.9541 8.81592 2.41818 0.00310709 0.00122409 0.00346392 12.9284 4.24796 -0.217689 74 2 H 24.5027 7.98488 2.51135 0.00331528 -0.000746736 -0.0162832 -5.5316 -2.35637 3.6876 75 2 H 24.1756 9.44666 3.16204 0.00629485 -0.0144938 0.0156845 -2.31824 -3.09982 2.45324 76 1 O 10.2336 14.3027 13.8177 0.00619097 -0.00295566 0.000775174 0.0137628 7.22858 -2.83952 77 2 H 9.69526 14.6455 13.0477 -0.00423472 -0.0239926 -0.00115008 -0.317725 -2.73291 0.362643 78 2 H 9.91097 14.7257 14.6646 -0.0104916 -0.0121991 -0.00107225 2.6907 1.04341 -0.493736 79 1 O 17.224 9.92706 6.32547 -0.00149251 0.00586588 -0.00641682 8.8968 -4.37842 -16.3362 80 2 H 17.5237 10.3682 7.1715 -0.00761311 -0.00055983 -0.00105005 -11.6104 -3.58873 4.67944 81 2 H 17.5238 8.97296 6.32271 -0.00430007 0.00510147 -0.0100138 -1.68256 -0.930246 0.676846 82 1 O 9.73374 14.1289 23.8598 0.00427374 0.00118792 0.000768453 0.231909 10.1155 -3.24714 83 2 H 9.57427 14.7857 23.1226 -0.0028619 -0.00674379 -0.0046026 -1.91869 -2.27459 -1.91168 84 2 H 10.1941 14.5869 24.6204 0.0121668 0.00910304 -0.00891153 -3.40959 4.55702 -1.1891 85 1 O 9.79238 10.7407 5.90008 -0.00102565 -0.000267329 0.000226767 10.7295 -1.57457 7.40042 86 2 H 10.7042 10.5599 5.53123 0.00749796 0.0073789 0.0177627 -2.54987 -1.60889 -3.89358 87 2 H 9.28545 11.3237 5.26498 0.00787722 -0.000995182 -0.00739998 -1.85258 -0.150151 2.96374 88 1 O 17.5289 2.39479 1.5624 0.000902636 -0.00503445 0.00164331 -10.4926 3.07522 -2.66363 89 2 H 16.6778 2.91753 1.51219 0.000269016 -0.00308574 0.0347664 4.49814 3.54343 0.180591 90 2 H 17.3188 1.41735 1.58815 -0.000559575 -0.00425406 0.015142 -2.74485 1.14363 1.53058 91 1 O 21.3625 9.37884 2.54717 -0.00391607 -0.0029064 0.000798005 -4.18786 -10.0374 -5.97272 92 2 H 22.3333 9.22579 2.36212 -0.00311447 0.00868528 -0.00407578 0.436347 -1.437 6.05583 93 2 H 20.9551 8.53897 2.90615 0.00119435 -0.0165336 -0.0254534 -1.20012 4.46892 4.43412 94 1 O 7.62605 11.4698 19.5713 -0.00276546 0.00418008 0.0042061 -6.38357 -6.16561 3.16192 95 2 H 7.13643 11.0367 20.3282 -0.000512933 0.0121954 0.0101135 -2.37815 1.21809 -0.492898 96 2 H 7.15637 11.2683 18.7116 -0.00878891 0.000434783 0.00849229 -0.715865 2.13685 -0.0277728 97 1 O 0.801195 17.0967 20.4898 -0.00414051 0.00186581 -0.00174047 -5.03157 2.12682 -6.03175 98 2 H 24.8501 17.2337 20.0875 -0.00274698 0.00586868 -0.00326489 -2.0186 -1.14249 3.14048 99 2 H 1.38431 17.8797 20.2731 -0.00577797 0.00741283 0.0143209 -2.09253 -0.288036 -3.43456 100 1 O 9.5519 16.0012 16.2964 -0.00191988 -0.0010346 -0.000656968 -0.14887 0.00503165 3.41286 101 2 H 10.4578 16.4199 16.3612 -0.00233543 0.000553436 -0.00674624 1.521 -2.91297 -3.88284 102 2 H 9.56779 15.1026 16.7351 0.00155958 0.00086173 0.00287121 -0.45878 -0.603923 -1.16229 103 1 O 1.35093 10.3683 18.0733 -0.00586568 -0.00358266 0.00742453 -0.0885151 7.8006 6.15372 104 2 H 2.10584 10.9174 18.4321 0.00851137 -0.00234098 -0.025118 1.48401 -3.68571 -4.87677 105 2 H 0.570778 10.9623 17.8764 0.0020802 0.00211386 -0.00642722 -1.01756 -0.787587 4.06748 106 1 O 3.28958 16.7721 23.2496 0.00162147 -0.000766647 0.0023785 2.86588 9.06384 6.48306 107 2 H 2.67065 17.027 23.9927 -0.00339249 0.00715797 -0.00466426 -2.00683 1.73395 -2.2606 108 2 H 2.79914 16.2066 22.5864 0.00528721 -0.00496423 0.00340203 1.67862 1.20153 -1.11912 109 1 O 19.6101 9.86228 10.4949 0.00146311 -0.00159016 -0.000258638 -3.39072 -4.50387 -3.98861 110 2 H 19.14 9.71997 11.3661 0.00328581 0.0044144 0.00159063 -2.84615 -0.410227 -1.81372 111 2 H 19.6594 8.99614 9.99732 9.03056e-05 -0.0048442 0.0054717 -1.01069 0.443051 -1.37168 112 1 O 13.4745 13.748 17.0604 0.00123608 0.00605973 0.00130889 -5.84838 4.96633 -8.36385 113 2 H 13.2824 13.1459 17.8355 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4.38764 16.0081 -0.00199791 -0.000497472 0.000830562 6.38134 2.94081 10.9099 1502 2 H 10.1808 4.08819 16.6644 0.00879081 0.00328141 0.0138147 -2.11038 -1.98248 -4.0574 1503 2 H 10.7421 5.35787 15.8041 -0.00812482 -0.00288284 -0.00597617 -6.59174 -2.27498 -5.40425 1504 1 O 9.64583 18.6245 19.1707 -0.000471127 -0.00103348 -0.0011028 -4.64137 1.30657 4.1284 1505 2 H 10.3542 18.0181 19.5322 -0.00158266 -0.00704194 -0.0092859 0.786649 1.18559 -0.700905 1506 2 H 8.76517 18.1506 19.1794 -0.00576908 0.00931654 0.01643 2.17146 -2.27927 -1.76902 1507 1 O 18.2139 8.56798 0.0469398 -0.00416224 -0.00330595 0.00230906 -8.12635 5.80446 4.17699 1508 2 H 17.7304 7.70814 0.211693 0.00257893 -0.00744627 -0.000107089 -3.82963 2.07878 -1.54563 1509 2 H 17.6395 9.17293 24.4495 -0.00227333 -0.0125798 -0.0096042 6.69223 0.0315786 -6.5731 1510 1 O 19.9572 14.3063 24.1441 0.00380185 -0.00624149 -0.00561613 4.31898 0.478161 -1.90624 1511 2 H 20.5217 13.8324 24.82 0.0109256 0.0105482 8.93092e-05 -1.49429 -4.86683 -3.3862 1512 2 H 20.5473 14.761 23.4768 -0.00279264 0.0218958 0.00789459 -3.00579 0.548324 1.01121 1513 1 O 23.3843 23.692 15.4397 -0.00208126 0.00605637 -0.000730995 -0.36059 2.13777 -1.23595 1514 2 H 24.0909 24.3802 15.2748 -0.0023046 0.00204573 -0.0178185 -2.01137 1.14193 0.11124 1515 2 H 23.0746 23.7529 16.3887 -0.0143132 0.0409849 -0.00703464 2.71879 -4.28954 -2.48112 1516 1 O 12.2196 21.2044 20.7915 -0.00552517 -8.32446e-05 0.00439044 -10.0079 12.801 1.43736 1517 2 H 13.1202 20.7713 20.8319 0.00897686 0.0297475 -0.000142792 -7.01786 -6.56435 -3.65429 1518 2 H 12.204 21.8723 20.0473 -0.0370146 -0.0133399 -0.00674421 4.26806 -2.53362 1.17585 1519 1 O 23.989 0.215165 3.70517 0.00164416 0.00746174 -0.00316556 2.64427 -10.6985 -7.9083 1520 2 H 23.3882 0.544176 2.9765 0.0106618 0.0235873 -0.00314424 2.94065 5.48012 1.12913 1521 2 H 23.992 24.1693 3.70864 -0.0164902 0.00749753 -0.0103981 0.329354 0.22197 -9.73667 1522 1 O 11.2853 16.9095 0.431148 -0.00346144 0.000672369 0.00439066 7.89186 -18.6954 1.07973 1523 2 H 10.755 17.176 1.23606 -0.0171169 0.00773403 -0.00711522 -3.92924 4.14244 -5.72675 1524 2 H 12.0775 17.513 0.339106 -0.00497465 0.00325796 0.00942794 -2.29024 1.87287 -2.97485 1525 1 O 1.87736 22.7136 18.1942 0.00387829 0.00164339 0.00481609 -6.10827 0.472323 5.26882 1526 2 H 1.86647 23.481 18.8354 0.0071861 0.0123008 -0.00806313 -1.3937 2.12483 -3.28717 1527 2 H 2.61352 22.0833 18.4411 0.0217902 0.0192351 -0.0042413 2.70384 4.85898 -3.5207 1528 1 O 19.5149 16.3084 0.997659 0.00233941 -0.00419875 -0.000585597 0.643946 -5.75099 16.7764 1529 2 H 19.8572 16.1642 1.92623 -0.011863 -0.00580529 0.00430192 3.56904 -6.35296 -1.77291 1530 2 H 19.2291 15.4328 0.607977 -0.0142554 -5.0041e-05 0.0024646 6.06344 2.43719 -7.75079 1531 1 O 19.7732 0.884584 21.9874 0.00825874 -0.00255892 -0.000469329 -4.06492 6.30555 5.37816 1532 2 H 20.5651 0.380521 22.3324 0.0117521 0.0143799 0.0159653 -2.21397 0.279674 0.683709 1533 2 H 19.9997 1.29825 21.1055 0.0168417 -0.000200564 0.00295133 -1.65819 -3.50696 -1.60139 1534 1 O 17.9281 16.8433 20.785 -0.00291466 0.00266581 -0.00868555 0.298775 1.61719 1.21415 1535 2 H 18.0796 16.163 21.5022 0.0144032 0.0097943 -0.00572241 -1.05584 1.93181 0.830548 1536 2 H 17.686 16.3804 19.9322 0.0308454 -0.00834989 -0.0121882 -0.746476 3.63748 1.97437 ITEM: TIMESTEP 50043 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0611825 24.8956 -0.0611825 24.8956 -0.0611825 24.8956 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3159 23.2038 20.9033 -0.00444966 -0.00428096 0.0037329 6.26358 -0.629469 4.03545 2 2 H 18.2055 23.003 20.4927 -0.00237588 0.0202404 -0.00346488 -1.50298 3.78275 -1.8706 3 2 H 17.4005 23.2011 21.8998 0.00462853 0.00211227 0.00287979 1.22125 -2.64716 -0.120551 4 1 O 2.20002 19.1088 19.4818 -0.00384139 0.00316415 -0.00217027 12.8114 1.76767 0.0518713 5 2 H 2.38585 19.5132 18.5862 0.00904572 -0.00421553 -0.00273053 -4.7194 -0.16122 -0.672199 6 2 H 2.2072 19.8256 20.1792 0.00563976 0.00596627 -0.00528118 -4.34527 0.770547 -0.992174 7 1 O 4.17623 3.104 0.878057 0.0012829 -0.00203191 0.0011135 -1.6269 -7.04478 1.76416 8 2 H 3.99537 2.12041 0.871844 -0.0116689 0.000377697 0.017845 -2.92883 1.14988 6.25037 9 2 H 3.51707 3.56789 0.286022 -0.0116496 -6.07565e-05 0.0172111 2.7337 0.153632 -0.831089 10 1 O 6.75601 23.1729 -0.0233342 0.00377374 -0.00470045 0.000425899 -5.00199 -5.75231 -8.59457 11 2 H 6.86434 22.3436 0.525139 0.0073663 -0.0114508 -0.0106846 2.25686 -0.404576 -1.90839 12 2 H 7.32561 23.1073 24.114 -0.0246758 -0.00744302 -0.0190601 2.87089 7.33881 4.58378 13 1 O 7.64127 2.53313 4.34585 -0.00296483 0.000448782 -0.000161723 -8.0288 1.00618 2.26256 14 2 H 8.44296 2.09514 3.93882 -0.0164394 6.40295e-05 -0.0261258 1.59461 3.52781 5.61735 15 2 H 7.38578 2.04889 5.18277 0.0127614 -0.0106401 -0.0018889 -1.64253 1.91951 -0.201126 16 1 O 17.5307 15.007 22.9303 0.00337969 0.0025004 -0.00218111 15.8334 1.39111 -5.61265 17 2 H 18.3229 14.7454 23.4818 -0.00578625 -0.00724515 0.00617914 1.04513 -1.65729 -2.3324 18 2 H 17.5264 14.4783 22.0813 0.00788017 0.0052418 -0.00379912 -4.02813 -2.73519 1.51669 19 1 O 14.333 22.6569 23.1528 -0.00588504 -0.00443785 -0.00465829 -0.00984624 11.9445 -6.78596 20 2 H 14.9037 21.9773 23.614 -0.010299 0.00371602 0.0126043 -5.24306 -2.63705 -0.943517 21 2 H 14.1405 22.3526 22.2198 0.0128416 -0.0151134 -0.00494998 -4.17028 1.06164 1.53114 22 1 O 16.6702 1.68301 22.3191 -0.00555017 0.00539378 -0.00135035 7.67912 -3.94486 -13.0588 23 2 H 16.3118 1.74107 21.3872 0.00580809 0.026533 -0.00427473 1.35229 3.20516 0.567736 24 2 H 17.626 1.39018 22.291 -0.00318097 0.0130572 0.00326819 1.52004 3.78397 -0.293825 25 1 O 1.20318 3.5919 0.0798687 -0.00185035 0.0041325 0.00130665 -0.865667 9.49711 8.88619 26 2 H 0.43363 3.18953 24.5405 -0.00507721 0.0080279 0.00333712 6.6862 -2.75037 -7.01876 27 2 H 1.24644 4.57272 24.846 0.000629882 0.00439442 0.00374335 0.768575 -0.195955 -3.19398 28 1 O 6.24254 14.0275 3.93949 -0.000428033 -0.000853738 -0.00356754 13.1962 0.392327 4.02523 29 2 H 7.04862 13.8348 3.37978 -1.48825e-05 0.011455 -0.0070136 -2.09724 2.41913 -4.08412 30 2 H 6.04684 15.008 3.91561 -0.0138306 -0.00357996 -0.000484032 -8.19939 -2.44666 -6.90319 31 1 O 8.72951 1.29969 21.5848 0.00505065 -0.0102115 0.00486318 5.27718 -8.58559 -12.9672 32 2 H 8.94233 1.13119 20.6222 0.0276012 0.031582 0.00265004 -1.36501 1.88874 4.03956 33 2 H 7.73731 1.31077 21.7098 0.00201848 0.00186441 -0.0209986 2.96073 5.40426 3.61145 34 1 O 8.0143 8.7126 6.24063 -0.00364337 0.0047807 -0.00337159 -8.60863 3.29089 -0.930994 35 2 H 8.80499 9.31443 6.12746 -0.00968501 0.0117415 -0.00766778 -0.6502 -0.091997 -0.229098 36 2 H 7.18801 9.26505 6.35128 -0.00159657 -0.00233371 0.046255 4.48968 -3.66005 1.99795 37 1 O 7.3901 9.07311 23.8301 0.00714628 -0.00213792 0.00575814 1.19032 0.287146 1.01636 38 2 H 6.86365 9.22922 24.6659 0.0108664 0.00564191 0.00654156 1.2669 -8.65033 2.21111 39 2 H 8.36684 9.08183 24.0448 0.00784721 -0.00505501 0.00219925 0.251171 -3.97119 -0.812507 40 1 O 17.2806 0.492659 15.447 -0.00187158 -0.00548599 0.00193025 3.81531 3.07397 3.20374 41 2 H 17.7203 0.242719 14.5842 -0.00703529 0.0191212 -0.00771245 -1.97117 -0.148136 1.19607 42 2 H 17.9737 0.571326 16.1637 0.0049363 -0.00449992 -0.00490199 0.130831 -2.70052 0.312474 43 1 O 19.8157 1.78205 2.87337 0.00378429 0.00299656 -0.000738729 4.54974 0.94811 9.34451 44 2 H 18.932 2.09243 2.52269 0.00276372 0.00839301 0.00686739 2.92123 -0.408935 -5.85438 45 2 H 19.8403 0.782255 2.87709 -0.000447475 0.00297467 -0.00564623 0.222438 0.161123 1.83871 46 1 O 23.8599 1.16546 6.01886 -0.00203541 -0.0097806 -0.00116145 -8.08257 12.3972 27.9768 47 2 H 23.6088 0.759215 5.14018 -0.00552984 0.0193692 -0.0135046 10.3975 4.06441 -0.0796531 48 2 H 23.0682 1.63829 6.40596 0.0059665 -0.00308646 0.00681355 -4.06746 -0.374176 -5.1858 49 1 O 22.299 8.77485 12.4382 -0.00302733 0.00225279 0.00207998 7.63975 5.40202 -8.35847 50 2 H 22.2558 7.81546 12.159 0.00763702 0.00348842 -0.00349849 -1.48428 -1.21578 6.39901 51 2 H 21.4144 9.05325 12.8126 -0.0163214 -0.000250094 -0.0276508 5.62155 3.41052 2.46576 52 1 O 2.46113 4.03473 22.0873 -7.7611e-05 0.00430846 -0.000248436 3.05516 -1.06838 7.76133 53 2 H 2.10121 3.16634 22.4287 -0.0205847 0.0123151 -0.00181811 -0.576458 1.74753 0.864833 54 2 H 2.86163 3.89649 21.1813 0.00399134 -0.00523305 0.00312284 0.0706168 -1.76325 1.00728 55 1 O 5.16731 9.19896 4.16954 0.00509233 0.000396973 -0.00626353 -4.33564 15.4648 10.884 56 2 H 5.98738 9.76718 4.23883 0.0107483 -0.00988339 0.00972839 1.3333 -2.43336 -4.07194 57 2 H 4.67712 9.42245 3.32694 0.0193868 0.0130935 -0.0111003 2.3529 -5.81469 -1.52723 58 1 O 11.3506 10.5144 8.68432 -0.00127215 -0.00264442 -0.00954222 -8.3738 6.59955 -11.7168 59 2 H 11.0579 9.91203 9.42704 0.0306542 -0.00616457 -6.35057e-07 5.08519 1.98474 -0.896158 60 2 H 10.7585 10.3765 7.89022 -0.0109571 -0.0269354 0.00205214 -1.33764 -1.53994 2.68642 61 1 O 6.34575 13.9048 20.3056 -0.0019707 0.000988507 -0.00176968 -6.13071 1.52737 -4.02469 62 2 H 6.42052 13.6328 21.2651 0.00508414 -0.00105224 -0.0030051 1.31619 3.3062 0.386257 63 2 H 6.49551 13.1077 19.7204 0.00289917 0.00421333 -0.0047299 8.02052 0.317158 1.78179 64 1 O 19.9612 23.9587 3.36485 -0.00935203 -0.00150962 -0.00316567 5.73024 6.1974 -7.72091 65 2 H 19.87 23.9908 4.36027 0.0057911 -0.00055285 -0.00191833 2.4871 -2.27117 -0.765014 66 2 H 19.1519 23.5237 2.96987 -0.0116966 -0.0090052 0.0101518 0.267865 1.39179 0.052213 67 1 O 20.8238 8.40995 -0.00803815 0.00216351 0.00135487 0.0060401 10.4396 8.41973 -3.22549 68 2 H 21.0815 8.7389 0.900569 -0.0128582 0.00607403 0.00847533 -1.00922 0.228263 -0.29104 69 2 H 19.8539 8.59514 24.7899 0.00696149 0.00856503 -0.0144202 -0.889456 -11.1488 3.19326 70 1 O 4.47311 5.23961 2.62107 0.00197435 0.00280976 0.00141795 -0.95005 -7.15263 6.24472 71 2 H 3.68077 5.83162 2.47296 0.00695457 0.0104516 0.00602362 0.968241 0.460736 0.215483 72 2 H 4.38164 4.41452 2.06334 -0.0114936 0.00167414 0.0054756 1.39436 2.3392 -3.11339 73 1 O 23.9586 8.81683 2.42063 0.00344045 0.0013355 0.0034586 12.5828 4.27924 -0.172094 74 2 H 24.5061 7.9832 2.49483 0.0010227 -0.00175715 -0.0146788 -5.51421 -2.51254 4.03787 75 2 H 24.1826 9.43122 3.1773 0.00528961 -0.0157347 0.0166165 -2.52357 -2.88414 2.04234 76 1 O 10.2396 14.3 13.8186 0.00617922 -0.00277744 0.000696392 -0.881623 6.38762 -3.18198 77 2 H 9.69068 14.6211 13.0467 -0.00421355 -0.0249504 -0.000994602 0.418433 -1.88985 0.386166 78 2 H 9.90078 14.7139 14.6636 -0.00931312 -0.0116695 -0.00126594 2.98451 1.50453 -0.43987 79 1 O 17.2231 9.93262 6.31822 -0.00126144 0.00575223 -0.00682382 8.7687 -4.28405 -14.823 80 2 H 17.5142 10.3667 7.17089 -0.0123937 -0.00201348 0.00076291 -11.4272 -3.41589 4.05598 81 2 H 17.5196 8.97752 6.31222 -0.00496719 0.00472738 -0.00974849 -1.53332 -0.870697 0.598271 82 1 O 9.73775 14.1304 23.8617 0.00428176 0.00145193 0.000678796 0.402504 10.0826 -3.6061 83 2 H 9.57072 14.7787 23.1187 -0.00363149 -0.00766661 -0.00534813 -1.79048 -2.17413 -1.68211 84 2 H 10.2053 14.5971 24.6125 0.0107508 0.0109431 -0.00939062 -3.40942 4.31215 -1.12217 85 1 O 9.79123 10.7402 5.89975 -0.000747829 -0.00031372 0.00042401 10.5133 -1.97484 7.68617 86 2 H 10.711 10.5667 5.54748 0.00647325 0.00671327 0.0160437 -2.38538 -1.59616 -4.38428 87 2 H 9.29263 11.3225 5.25748 0.0070525 -0.00101418 -0.00612084 -2.11887 0.0582809 3.19747 88 1 O 17.5302 2.38878 1.56291 0.000624881 -0.00494961 0.00160407 -10.746 3.38853 -0.329965 89 2 H 16.6794 2.91422 1.54589 0.00213079 -0.0016281 0.0345133 4.47294 3.47924 -1.38956 90 2 H 17.3182 1.41222 1.60252 -0.00167187 -0.00378093 0.0155055 -2.61493 1.1348 0.225344 91 1 O 21.3594 9.3755 2.54689 -0.00402312 -0.00315516 0.000630344 -4.01904 -9.00259 -6.84628 92 2 H 22.3313 9.23386 2.35829 -0.00290973 0.008005 -0.00150427 0.549208 -1.83825 6.3337 93 2 H 20.9569 8.52297 2.88066 0.00071073 -0.0147161 -0.0233675 -1.12983 4.28378 5.60878 94 1 O 7.62272 11.4738 19.5762 -0.00293799 0.00401987 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21.747 -0.0131789 -0.0188867 0.00807474 2.53573 2.33856 -0.232229 1482 2 H 12.2015 9.95457 22.7547 -0.00325583 0.000458521 -0.00668369 0.983887 -2.76033 0.595415 1483 1 O 10.1156 8.7817 24.4283 0.00272079 -0.00675254 -0.00463564 -7.93547 3.59644 -6.84069 1484 2 H 10.6726 8.68553 0.29654 0.00568827 0.0048775 -0.00540228 -0.932065 -1.29745 -0.735928 1485 2 H 10.7126 8.84505 23.6284 0.000116162 -0.0033662 -0.00618404 -0.573409 0.601326 -0.397697 1486 1 O 20.8419 21.9797 21.6468 0.00447163 0.0031147 0.00528544 4.13732 7.69354 -2.15684 1487 2 H 20.3081 21.3932 22.2561 0.00512021 -0.00625411 -0.00332913 0.973432 1.14182 0.483698 1488 2 H 20.2846 22.234 20.8563 0.011434 -0.00359509 -0.00164518 1.16064 -1.33781 -0.928348 1489 1 O 4.10729 21.6111 18.9768 -0.00298906 0.000303643 -0.000768177 4.4687 -3.48092 0.685209 1490 2 H 4.76931 21.1285 18.4032 -0.0141492 -0.0130027 -0.00228046 0.375488 0.741215 0.614762 1491 2 H 4.16375 21.2658 19.9137 0.00338042 0.0103576 0.00244039 1.8787 0.552889 -0.15636 1492 1 O 1.78937 24.7802 0.197639 0.00534013 0.00144767 0.00339754 2.03489 -10.0595 4.36656 1493 2 H 2.41467 0.134903 0.91331 0.000192725 -0.0113646 0.0133239 -1.25054 -1.10065 0.713352 1494 2 H 0.858055 24.7458 0.560495 0.000751326 0.00881457 -0.00801635 -0.837234 6.71511 -2.88127 1495 1 O 12.3389 16.433 15.6958 -0.00156871 0.00509175 -0.0010173 2.11035 6.52377 3.2552 1496 2 H 12.2408 16.9612 14.8522 0.00306135 0.00300578 -0.00274477 -4.25393 -2.45209 -0.995102 1497 2 H 12.6195 17.0407 16.4389 -0.0291118 0.0110665 0.00439485 4.03064 1.61821 -4.92584 1498 1 O 3.78427 16.8928 18.5094 5.21149e-05 -0.0075316 0.00652595 -10.1413 4.41063 -5.12828 1499 2 H 3.16113 17.6029 18.8374 0.00446659 -0.00425403 0.00749519 1.76963 1.56733 1.23504 1500 2 H 4.24086 17.2083 17.6774 0.0309734 0.00617006 0.0288771 3.31682 -0.928339 6.15516 1501 1 O 10.8714 4.38637 16.0094 -0.00182196 -0.000410758 0.00111419 7.06509 3.68875 10.7865 1502 2 H 10.189 4.09022 16.6778 0.00781055 0.00241278 0.0120759 -2.61028 -2.20201 -4.31657 1503 2 H 10.7324 5.3538 15.7974 -0.0108539 -0.00386556 -0.00812594 -6.56069 -2.46116 -4.95632 1504 1 O 9.64502 18.6241 19.1703 -0.00059053 -0.000997279 -0.00098986 -4.49306 1.45731 4.50359 1505 2 H 10.3526 18.0119 19.5235 -0.00123701 -0.00652372 -0.00956316 0.8784 1.30926 -0.637988 1506 2 H 8.75948 18.16 19.1961 -0.00488198 0.00830241 0.0156499 2.10125 -2.60442 -1.98489 1507 1 O 18.2102 8.56436 0.048052 -0.00437542 -0.00314901 0.00241429 -8.1989 6.18153 3.88313 1508 2 H 17.7327 7.70065 0.21003 0.000993993 -0.00659513 -0.000739842 -3.80658 2.02014 -1.50333 1509 2 H 17.6392 9.16003 24.4397 0.000555049 -0.0125533 -0.0122521 6.93565 0.0922468 -6.18899 1510 1 O 19.9618 14.3003 24.1396 0.00390272 -0.00620937 -0.00565692 3.41411 1.94741 -1.24149 1511 2 H 20.5332 13.8421 24.8207 0.0103674 0.00845257 -0.00133433 -1.19208 -5.22747 -3.47361 1512 2 H 20.5447 14.7833 23.486 -0.003972 0.021835 0.00820089 -2.67783 -0.834067 0.467186 1513 1 O 23.3833 23.6992 15.4392 -0.00209836 0.00612197 -0.00078586 -0.957139 2.90919 -2.96381 1514 2 H 24.0894 24.3837 15.2573 -0.00307595 0.00250827 -0.0176366 -1.70609 1.08749 0.759566 1515 2 H 23.0619 23.7941 16.3815 -0.0131119 0.0389023 -0.00790477 3.06501 -5.7328 -1.71378 1516 1 O 12.214 21.2053 20.7968 -0.00579898 0.000259301 0.00442052 -10.9608 13.397 0.884977 1517 2 H 13.1278 20.8005 20.8319 0.00609625 0.0266985 -0.00154662 -6.85958 -8.11777 -3.11012 1518 2 H 12.1679 21.8594 20.0416 -0.0350736 -0.0142551 -0.00626799 5.07309 -1.88035 1.11674 1519 1 O 23.9919 0.221252 3.70102 0.00170724 0.00718412 -0.00339245 2.1882 -10.4979 -9.46015 1520 2 H 23.4006 0.5677 2.97264 0.0118543 0.025673 -0.00266062 2.80838 4.57711 1.20022 1521 2 H 23.9768 24.178 3.69534 -0.0162062 0.0076343 -0.0143402 1.03396 0.439397 -9.26193 1522 1 O 11.2819 16.9104 0.43434 -0.00325895 0.000187886 0.0044196 7.57726 -18.3551 1.1556 1523 2 H 10.7369 17.1851 1.22663 -0.0186108 0.00937782 -0.00950412 -3.27434 3.78061 -5.78644 1524 2 H 12.072 17.5172 0.346695 -0.00585056 0.00392872 0.00812661 -1.9319 1.36022 -3.29269 1525 1 O 1.88009 22.7163 18.1997 0.00372949 0.00167729 0.00495031 -5.2533 2.12818 5.0203 1526 2 H 1.8723 23.4949 18.8273 0.00652254 0.0130897 -0.00935354 -1.80143 1.68064 -2.93324 1527 2 H 2.63488 22.1045 18.4368 0.0226131 0.021081 -0.00565339 1.26814 4.04132 -3.28482 1528 1 O 19.518 16.3045 0.996138 0.00235569 -0.00434539 -0.000146912 0.612802 -5.48501 16.772 1529 2 H 19.8468 16.1574 1.9291 -0.0102922 -0.00853464 0.00354901 3.99605 -6.80028 -1.85367 1530 2 H 19.2168 15.4336 0.607638 -0.01173 0.000870781 -0.000695782 6.10071 1.99978 -7.47678 1531 1 O 19.7821 0.880941 21.9879 0.00815068 -0.00238389 -0.000321813 -4.15906 7.06811 5.90172 1532 2 H 20.5772 0.393742 22.3495 0.0108127 0.0143389 0.0160928 -2.30866 -0.473169 -0.0644564 1533 2 H 20.017 1.2962 21.109 0.0161597 -0.00165676 0.00227316 -1.62268 -3.50979 -1.66546 1534 1 O 17.9257 16.8465 20.7772 -0.00289623 0.00270698 -0.00865207 1.09565 1.54486 1.30316 1535 2 H 18.0943 16.1735 21.4976 0.013904 0.0105783 -0.00537006 -1.34505 1.84891 0.865473 1536 2 H 17.7172 16.3732 19.9212 0.0303695 -0.00688826 -0.0113546 -1.5371 3.40283 2.03873 ITEM: TIMESTEP 50044 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0624099 24.8968 -0.0624099 24.8968 -0.0624099 24.8968 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3121 23.2005 20.9079 -0.00426963 -0.00428885 0.00383009 7.48494 0.00644465 3.41505 2 2 H 18.2034 23.0251 20.4897 -0.00301908 0.0217054 -0.00412608 -1.59699 3.28234 -1.31636 3 2 H 17.4059 23.2037 21.9036 0.00504886 0.000926365 0.00283819 0.805422 -3.06652 -0.0790942 4 1 O 2.19534 19.1127 19.4803 -0.00348976 0.00320088 -0.00216089 14.0634 1.05664 0.655512 5 2 H 2.39293 19.5096 18.5839 0.00689626 -0.00419529 -0.00305148 -5.63515 0.257506 -0.875062 6 2 H 2.21094 19.8325 20.1745 0.00372967 0.00635011 -0.00572258 -4.85689 1.08071 -1.13625 7 1 O 4.17669 3.10096 0.878059 0.0012305 -0.00222323 0.00116597 -2.3748 -7.59737 2.25405 8 2 H 3.98226 2.12001 0.889851 -0.0127689 0.000916784 0.0204154 -2.37464 1.44782 6.14036 9 2 H 3.50511 3.56699 0.301868 -0.010476 -2.74155e-06 0.0167588 2.91762 0.125895 -1.34343 10 1 O 6.75916 23.1692 -0.0242444 0.00360979 -0.00484007 0.000198668 -7.51975 -4.94716 -8.78244 11 2 H 6.87163 22.3331 0.512889 0.00845453 -0.011484 -0.0113512 2.98887 0.241445 -1.30657 12 2 H 7.30103 23.1025 24.097 -0.0232198 -0.00444968 -0.0171166 4.13765 7.08247 4.77535 13 1 O 7.63773 2.53262 4.34492 -0.0031809 0.00048112 -0.000109491 -8.51085 1.46915 1.73144 14 2 H 8.42646 2.09492 3.91303 -0.0156193 0.00147864 -0.023689 2.35212 3.28852 6.11678 15 2 H 7.39771 2.03763 5.18013 0.011989 -0.00980409 -0.00195385 -2.07533 2.10581 -0.112368 16 1 O 17.5347 15.0097 22.9291 0.0037889 0.00252939 -0.00231649 15.4789 0.838295 -4.7519 17 2 H 18.3179 14.7381 23.4886 -0.00527836 -0.00788393 0.00514251 1.40045 -1.42275 -2.66079 18 2 H 17.5339 14.4832 22.0788 0.00615761 0.0041737 -0.00322406 -4.26974 -2.40991 1.25312 19 1 O 14.3273 22.6536 23.1491 -0.00588415 -0.00412679 -0.00482745 0.0504918 11.8251 -6.17295 20 2 H 14.8925 21.9814 23.6275 -0.0123662 0.00261838 0.0121052 -4.72042 -2.65081 -1.45766 21 2 H 14.1527 22.3387 22.2161 0.0110926 -0.0146056 -0.00437939 -4.25374 1.38077 1.2168 22 1 O 16.6651 1.6873 22.3185 -0.00535004 0.00529613 -0.00168981 7.60192 -3.49892 -12.9101 23 2 H 16.3182 1.76722 21.3839 0.0062971 0.027824 -0.00396281 1.00567 3.02292 0.933985 24 2 H 17.6237 1.40294 22.2951 -0.00260914 0.0145127 0.00318562 1.23441 3.23337 -0.103119 25 1 O 1.20022 3.59529 0.080078 -0.00187353 0.00438191 0.00153633 -0.915408 9.59724 8.68635 26 2 H 0.428761 3.19608 24.5436 -0.00232606 0.00686395 0.000441538 6.56874 -2.85579 -6.93263 27 2 H 1.24613 4.5763 24.8503 0.000925139 0.00431475 0.00239431 0.654306 -0.186684 -3.3053 28 1 O 6.24168 14.0268 3.93514 -8.54516e-05 -0.000836169 -0.00346022 13.0029 0.947413 4.16695 29 2 H 7.04765 13.8469 3.37103 -0.000907756 0.0123903 -0.00865927 -2.20508 2.09103 -3.84756 30 2 H 6.03068 15.0042 3.91286 -0.0171997 -0.00466512 -0.00336175 -8.03855 -2.78325 -6.96322 31 1 O 8.73426 1.28827 21.5904 0.00519165 -0.0104048 0.00450056 5.52997 -6.24477 -14.744 32 2 H 8.96931 1.16205 20.6265 0.0268483 0.0320041 0.0043243 -2.25496 0.154494 4.02864 33 2 H 7.73948 1.31266 21.6905 0.00324441 0.00394239 -0.0191838 2.94697 4.60898 5.12729 34 1 O 8.01011 8.71706 6.23664 -0.0038678 0.00486841 -0.00337392 -8.57302 3.43932 0.73686 35 2 H 8.79481 9.32585 6.11913 -0.00995716 0.0116857 -0.0078668 -0.66396 -0.173473 -0.732075 36 2 H 7.18683 9.26165 6.39735 0.000307181 -0.0038362 0.0467855 4.68307 -3.58036 0.572003 37 1 O 7.39677 9.07065 23.837 0.00717228 -0.00213311 0.00577673 0.831317 0.0707794 0.432318 38 2 H 6.87424 9.23276 24.6741 0.0113639 0.00207798 0.00746518 1.13329 -8.52082 2.24124 39 2 H 8.37435 9.07562 24.0479 0.007933 -0.00669386 0.0018657 0.164493 -3.9271 -0.794051 40 1 O 17.2793 0.48604 15.4493 -0.00177228 -0.00539279 0.0020074 3.77032 4.02922 2.70592 41 2 H 17.7133 0.260612 14.5769 -0.00780808 0.0188808 -0.00716125 -1.75456 -1.00477 1.45764 42 2 H 17.9792 0.5651 16.1593 0.00498611 -0.00565948 -0.00476573 0.110651 -2.88813 0.342661 43 1 O 19.8202 1.78401 2.87182 0.00390159 0.00301475 -0.000487212 4.43873 0.457335 9.88845 44 2 H 18.936 2.09972 2.52737 0.00398589 0.00822365 0.00433889 2.96857 -0.4047 -6.32724 45 2 H 19.8406 0.784118 2.87089 -0.000343081 0.00303097 -0.00488245 0.280453 0.111018 1.83996 46 1 O 23.8589 1.15473 6.01744 -0.00224241 -0.00944991 -0.000422971 -7.75855 12.8496 28.498 47 2 H 23.6065 0.778281 5.12594 -0.00117029 0.0208121 -0.0133726 10.6074 2.89376 0.712093 48 2 H 23.0744 1.63407 6.41111 0.00423588 -0.00321346 0.00467507 -4.26982 -0.238675 -5.11646 49 1 O 22.2971 8.77681 12.4401 -0.00280985 0.00239245 0.00184332 8.9791 5.28947 -9.73163 50 2 H 22.2641 7.81824 12.1569 0.00688854 0.00293928 -0.0008163 -2.12004 -1.42926 6.52411 51 2 H 21.4002 9.05337 12.7855 -0.013982 0.00113471 -0.0263458 5.64591 3.2621 3.81412 52 1 O 2.46011 4.0382 22.0881 -4.57027e-06 0.00427878 -4.71362e-05 2.53073 -1.18226 7.6332 53 2 H 2.07949 3.17811 22.428 -0.0207528 0.0130126 -0.00148778 -0.239808 1.61699 0.726352 54 2 H 2.86469 3.89006 21.1855 0.00403457 -0.00592331 0.00355271 0.138858 -1.56426 1.06496 55 1 O 5.17163 9.19924 4.16261 0.00498031 0.000793066 -0.00597883 -4.2084 14.8307 10.8615 56 2 H 5.99777 9.75653 4.24691 0.0112483 -0.0108011 0.00810729 1.07911 -1.9917 -3.73651 57 2 H 4.69623 9.43404 3.31463 0.0202719 0.0107433 -0.0116836 1.9175 -5.50608 -1.28652 58 1 O 11.3491 10.5117 8.67426 -0.00148328 -0.00249498 -0.00982934 -7.77986 4.81761 -10.2871 59 2 H 11.0895 9.90603 9.42656 0.0325049 -0.00509951 -0.00036671 3.84133 3.14547 -0.867773 60 2 H 10.7471 10.349 7.89238 -0.0114815 -0.0274547 0.00321189 -1.19235 -0.969951 2.90244 61 1 O 6.3431 13.906 20.3045 -0.00212411 0.00102822 -0.00187048 -5.61149 1.51469 -3.69277 62 2 H 6.42528 13.6326 21.263 0.00560242 0.000323784 -0.00283995 1.18263 3.32389 0.408606 63 2 H 6.49949 13.1121 19.7168 0.00616115 0.0043864 -0.00400993 7.69815 0.517976 1.68601 64 1 O 19.9526 23.9584 3.36069 -0.00918809 -0.00133884 -0.0033438 6.76451 6.85704 -5.91725 65 2 H 19.8771 23.9909 4.3574 0.00672299 -0.00152398 -0.00223671 2.00492 -2.4084 -0.769661 66 2 H 19.1409 23.516 2.97911 -0.0115155 -0.00842096 0.0100745 0.601457 1.42077 -0.421807 67 1 O 20.8269 8.41102 -0.0032623 0.00243615 0.00157703 0.00595034 10.4221 8.57806 -3.61178 68 2 H 21.0693 8.74466 0.907852 -0.0132087 0.00617356 0.00831554 -0.683386 0.253089 -0.476452 69 2 H 19.8614 8.60102 24.7773 0.00648469 0.00394073 -0.0129899 -1.40599 -11.1309 3.69445 70 1 O 4.47429 5.24162 2.6216 0.00194755 0.00262389 0.00158408 -1.09089 -7.05016 6.46781 71 2 H 3.68707 5.84152 2.47805 0.00735385 0.0106225 0.00607215 0.957752 0.365948 0.0201033 72 2 H 4.36965 4.41589 2.06715 -0.0108463 0.0026537 0.00412217 1.72154 2.38128 -3.40652 73 1 O 23.9633 8.81787 2.4231 0.00376404 0.00144532 0.00345739 12.182 4.1255 0.095169 74 2 H 24.5071 7.98048 2.48002 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0.0147891 -0.02662 -0.0123684 -2.03318 -0.585699 1.15792 1462 1 O 13.9752 8.62764 1.63474 -0.000193912 0.00559381 0.00381682 -1.64027 0.474279 -5.50115 1463 2 H 13.9683 9.45343 2.19884 0.0117813 -0.00152821 0.0141955 2.4643 -1.46909 0.600726 1464 2 H 14.9198 8.3377 1.4799 -0.00431681 -0.00342984 -0.00374093 -1.14689 0.802595 -5.76234 1465 1 O 23.4858 8.92487 20.132 0.00554984 0.00310747 -0.000309643 -4.24476 -4.43236 5.06552 1466 2 H 22.5613 8.84324 20.5046 0.0143071 0.0262125 0.02612 3.76013 2.99187 2.57442 1467 2 H 23.9843 8.07187 20.2873 -6.74675e-05 0.00291332 0.0160779 0.104834 0.285796 -2.39044 1468 1 O 3.4916 0.406183 2.23378 0.00473581 0.00140049 0.00498136 0.94607 -0.656953 -9.27501 1469 2 H 3.1847 0.578006 3.16998 0.0115325 -0.00281665 0.00788374 -5.62525 -2.8503 -2.11618 1470 2 H 4.3355 24.829 2.25276 0.00245731 -0.00232402 -0.00362236 2.56609 4.44564 3.08978 1471 1 O 21.5529 23.236 12.9689 0.000613896 0.00324019 0.00666816 9.20408 11.4164 -2.13665 1472 2 H 22.1415 23.4231 12.1823 0.000350918 0.00745896 0.00759985 3.20741 -1.19944 1.42586 1473 2 H 22.0194 23.5151 13.8083 -0.00462377 0.0110968 0.00685602 0.294623 -3.91338 1.3138 1474 1 O 10.998 17.2983 4.65308 -0.0041601 0.00127113 0.00471601 -6.0441 1.21027 2.32833 1475 2 H 11.0068 16.4318 5.15234 0.0159235 -0.000315086 0.00135202 6.42331 0.365519 -1.48027 1476 2 H 10.1049 17.4253 4.22138 -0.00626687 -0.0188236 0.0034439 -0.936314 -5.0069 2.07958 1477 1 O 9.33628 16.2909 21.6767 -0.00469602 0.00497178 0.00622075 -0.623355 -4.72599 2.19417 1478 2 H 10.2439 16.2579 21.258 -0.00517587 0.00107022 0.00571951 0.172278 3.18457 0.399602 1479 2 H 8.63777 16.2318 20.9634 -0.00528526 -0.00420466 0.00769453 0.325667 0.966979 -0.0402843 1480 1 O 11.7183 9.3638 22.1002 0.000337796 -0.00529317 -0.00440618 -10.8075 -3.92613 -1.68063 1481 2 H 10.9074 9.83705 21.7559 -0.0120182 -0.0177917 0.00774624 3.05317 2.93205 -1.34831 1482 2 H 12.1984 9.95421 22.7492 -0.00279315 -0.000593255 -0.00651442 1.2446 -2.30753 0.21825 1483 1 O 10.118 8.77463 24.4247 0.00251241 -0.0066552 -0.00481701 -7.98908 3.81728 -7.05151 1484 2 H 10.6779 8.68977 0.289793 0.00528128 0.00430225 -0.00568592 -1.02736 -1.47298 -0.632377 1485 2 H 10.7125 8.84146 23.6233 -9.46666e-05 -0.00315676 -0.00633459 -0.442435 0.406871 -0.329542 1486 1 O 20.8472 21.9839 21.653 0.00457789 0.00330075 0.00522273 4.00967 6.55018 -2.61485 1487 2 H 20.3142 21.388 22.2539 0.00546075 -0.00567213 -0.00305162 0.668975 1.6606 0.852491 1488 2 H 20.297 22.2311 20.8553 0.0118825 -0.00405059 -0.00196321 1.00387 -0.858045 -0.604525 1489 1 O 4.10354 21.6123 18.9767 -0.00286238 0.000214543 -0.000753073 5.20656 -3.33215 0.466424 1490 2 H 4.75448 21.1165 18.4017 -0.0139974 -0.0127373 -0.0020214 0.352031 0.533638 0.632835 1491 2 H 4.16671 21.2772 19.9169 0.00414055 0.0105845 0.00236233 1.785 0.543764 -0.219066 1492 1 O 1.79369 24.7827 0.199892 0.00538806 0.00118099 0.00351833 1.65558 -10.3299 4.88769 1493 2 H 2.41362 0.122102 0.925651 -0.00036232 -0.0117136 0.0135949 -1.42389 -0.584754 0.596346 1494 2 H 0.857495 24.7572 0.550715 0.000476136 0.0115922 -0.00918649 -0.488553 6.67139 -2.7594 1495 1 O 12.3374 16.4386 15.6951 -0.00152519 0.00525569 -0.000931573 1.21082 6.03813 3.29672 1496 2 H 12.2429 16.9642 14.8495 0.00129054 0.00197437 -0.00316773 -4.27783 -2.51686 -1.04373 1497 2 H 12.5913 17.0525 16.4426 -0.0272293 0.0117201 0.00239262 5.03173 1.53452 -4.72062 1498 1 O 3.78334 16.8858 18.5164 -0.000190945 -0.00738686 0.00639404 -8.44802 6.62424 -4.93012 1499 2 H 3.16505 17.5995 18.8458 0.00508586 -0.00366934 0.00793131 1.21563 1.24877 0.86858 1500 2 H 4.27172 17.2148 17.7081 0.0320579 0.00553007 0.0313079 1.91799 -2.15364 5.56575 1501 1 O 10.8695 4.38522 16.011 -0.00163179 -0.000302623 0.00139323 7.47158 4.57962 10.5598 1502 2 H 10.196 4.09135 16.6894 0.00664964 0.00143833 0.0102462 -2.9813 -2.49269 -4.49632 1503 2 H 10.72 5.34873 15.7886 -0.0135352 -0.00493513 -0.0100795 -6.36246 -2.69371 -4.45938 1504 1 O 9.64409 18.6237 19.1701 -0.000705599 -0.000957416 -0.000867001 -4.31029 1.58688 4.88825 1505 2 H 10.3513 18.0062 19.5145 -0.000854661 -0.00595807 -0.00981708 0.963564 1.41443 -0.588308 1506 2 H 8.75467 18.1684 19.212 -0.00402875 0.00716128 0.0147814 2.00862 -2.89173 -2.19508 1507 1 O 18.2063 8.56091 0.0493004 -0.00458976 -0.00298456 0.00250901 -8.21461 6.3815 3.37229 1508 2 H 17.7334 7.69401 0.207777 -0.000589853 -0.00575762 -0.00134096 -3.82489 2.01348 -1.39339 1509 2 H 17.6417 9.14718 24.4274 0.0034848 -0.0125026 -0.0147071 7.18153 0.148482 -5.64373 1510 1 O 19.9665 14.2943 24.1351 0.00397734 -0.00614153 -0.00567842 2.31069 3.21238 -0.42918 1511 2 H 20.5441 13.8496 24.8198 0.00994362 0.00622909 -0.00279665 -0.84667 -5.48394 -3.57297 1512 2 H 20.541 14.8052 23.4954 -0.00497839 0.0212206 0.0082729 -2.17262 -2.12024 -0.11786 1513 1 O 23.3822 23.7064 15.4387 -0.00212947 0.0062034 -0.000888336 -1.43226 3.34713 -4.87732 1514 2 H 24.0871 24.3876 15.2401 -0.00372373 0.00296439 -0.0171828 -1.41611 1.11102 1.42209 1515 2 H 23.0505 23.8329 16.3736 -0.0117937 0.0362737 -0.00843898 3.28284 -6.9214 -0.86262 1516 1 O 12.208 21.2066 20.802 -0.00609514 0.000612714 0.00443685 -11.7167 13.6337 0.384796 1517 2 H 13.1326 20.8264 20.8305 0.00331021 0.0230629 -0.00270556 -6.56317 -9.39262 -2.47467 1518 2 H 12.1338 21.8457 20.0363 -0.0328395 -0.0148903 -0.00582164 5.68161 -1.1845 1.03218 1519 1 O 23.9947 0.2271 3.69665 0.00176004 0.00691479 -0.00365871 1.85828 -10.0672 -10.9195 1520 2 H 23.4141 0.593158 2.9693 0.0129725 0.0273682 -0.00214586 2.58329 3.59859 1.27937 1521 2 H 23.9619 24.1869 3.67822 -0.0156371 0.00786857 -0.0180391 1.70339 0.691664 -8.56521 1522 1 O 11.2786 16.9108 0.437596 -0.00306706 -0.000283679 0.00445063 7.08391 -17.7099 1.23793 1523 2 H 10.7174 17.1957 1.21482 -0.0198067 0.0108392 -0.0118936 -2.49363 3.26393 -5.72994 1524 2 H 12.0657 17.5219 0.352951 -0.00656292 0.00436471 0.00669992 -1.50231 0.741728 -3.57946 1525 1 O 1.88271 22.719 18.2053 0.00360098 0.00175568 0.00507489 -4.55779 3.87502 4.53098 1526 2 H 1.87741 23.5094 18.818 0.00570119 0.0136857 -0.0104756 -2.15439 1.195 -2.47589 1527 2 H 2.6568 22.1274 18.431 0.0228408 0.0225555 -0.00691798 -0.164581 3.06954 -2.81022 1528 1 O 19.5211 16.3005 0.995087 0.0023729 -0.00448761 0.000289733 0.714697 -5.41244 16.6225 1529 2 H 19.8381 16.1478 1.93124 -0.00857173 -0.0114222 0.00276066 4.291 -7.11568 -1.94393 1530 2 H 19.207 15.4352 0.604229 -0.00919977 0.00163766 -0.00373109 6.08768 1.69567 -7.14904 1531 1 O 19.7909 0.877515 21.9886 0.0080387 -0.00218761 -0.000161938 -4.36722 7.93265 6.32426 1532 2 H 20.5883 0.4068 22.3666 0.00984711 0.0139726 0.0159152 -2.34109 -1.28741 -0.786525 1533 2 H 20.0336 1.29272 21.1117 0.0154992 -0.00310901 0.00157755 -1.55501 -3.48837 -1.68566 1534 1 O 17.9234 16.8496 20.7694 -0.00285726 0.00274749 -0.00861503 1.87211 1.56575 1.49006 1535 2 H 18.1085 16.1849 21.4933 0.0132884 0.0113166 -0.00500914 -1.61734 1.71154 0.872026 1536 2 H 17.7478 16.3675 19.911 0.0295677 -0.00554093 -0.010503 -2.31772 3.08728 2.0614 ITEM: TIMESTEP 50045 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.063581 24.898 -0.063581 24.898 -0.063581 24.898 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3083 23.1973 20.9126 -0.0040593 -0.00427892 0.00391018 8.58423 0.734975 2.72644 2 2 H 18.2006 23.0484 20.486 -0.00368666 0.0229458 -0.00454573 -1.62053 2.70006 -0.706791 3 2 H 17.4115 23.205 21.9073 0.00530305 -0.000434847 0.00281547 0.420725 -3.49222 -0.0296434 4 1 O 2.19108 19.1165 19.4788 -0.0031085 0.00322004 -0.00213612 15.0817 0.421725 1.22985 5 2 H 2.39772 19.5062 18.5813 0.00439443 -0.00401231 -0.00345485 -6.4181 0.623107 -1.06941 6 2 H 2.2127 19.8398 20.1692 0.00163572 0.00684909 -0.00622012 -5.23176 1.32529 -1.26265 7 1 O 4.17711 3.09776 0.878171 0.00116022 -0.00242846 0.00123117 -2.99452 -8.10835 2.73749 8 2 H 3.96821 2.12026 0.910459 -0.0136439 0.00158395 0.0229251 -1.84474 1.76716 5.95774 9 2 H 3.4944 3.56618 0.317211 -0.0092407 3.66604e-05 0.0160963 3.03211 0.0639614 -1.84431 10 1 O 6.76214 23.1653 -0.0253281 0.00338252 -0.00495639 -3.37486e-05 -9.84708 -3.96943 -8.99216 11 2 H 6.88018 22.3226 0.500149 0.00982556 -0.0112576 -0.0117775 3.61963 0.846556 -0.750457 12 2 H 7.27818 23.1005 24.082 -0.0212586 -0.00159407 -0.0151124 5.30625 6.67606 4.87727 13 1 O 7.63399 2.53219 4.34408 -0.00340828 0.000526177 -6.99609e-05 -8.89256 1.97883 1.29141 14 2 H 8.41095 2.09611 3.88981 -0.0145045 0.00278305 -0.0210796 3.0154 2.99712 6.45055 15 2 H 7.40879 2.02729 5.17747 0.011039 -0.00890306 -0.00198206 -2.49913 2.23319 -0.02406 16 1 O 17.5392 15.0125 22.9277 0.0041859 0.00254264 -0.00242934 14.9002 0.185504 -3.88841 17 2 H 18.3135 14.7301 23.4942 -0.00461994 -0.00841694 0.00397627 1.77078 -1.14764 -2.95739 18 2 H 17.5397 14.4871 22.0767 0.00435467 0.00325479 -0.0027567 -4.41611 -2.01679 0.998002 19 1 O 14.3216 22.6506 23.1452 -0.00588308 -0.00382171 -0.00498071 0.00705301 11.4907 -5.56826 20 2 H 14.8794 21.9843 23.6404 -0.0141957 0.00153456 0.011401 -4.09841 -2.5709 -1.93241 21 2 H 14.163 22.3253 22.2129 0.00932278 -0.0139655 -0.00394148 -4.27107 1.69983 0.892117 22 1 O 16.6603 1.69154 22.3176 -0.00515162 0.00521211 -0.00202434 7.55119 -2.90504 -12.6821 23 2 H 16.3251 1.79467 21.381 0.00663793 0.0290281 -0.00350276 0.638275 2.78616 1.28173 24 2 H 17.6218 1.41709 22.2992 -0.0021586 0.0157273 0.00317269 0.935838 2.62261 0.0416578 25 1 O 1.19728 3.59897 0.0805702 -0.00189971 0.0046323 0.00175728 -1.09477 9.57093 8.21858 26 2 H 0.426674 3.20148 24.5438 0.000374735 0.0056705 -0.00237783 6.4444 -2.89301 -6.65232 27 2 H 1.24614 4.57984 24.8532 0.0011847 0.00423859 0.00102559 0.596631 -0.179134 -3.28926 28 1 O 6.24118 14.0262 3.93094 0.00024917 -0.000800534 -0.00335233 12.5889 1.77453 4.07012 29 2 H 7.04578 13.8598 3.36073 -0.0018442 0.0131708 -0.0101935 -2.30743 1.67297 -3.54735 30 2 H 6.01121 14.9992 3.90725 -0.0204823 -0.00591495 -0.00622517 -7.78279 -3.24025 -6.83504 31 1 O 8.73918 1.27674 21.5955 0.00533969 -0.0105356 0.00410004 5.81379 -3.80291 -15.8696 32 2 H 8.99537 1.19303 20.6324 0.0257374 0.0317141 0.00592821 -3.09083 -1.54373 3.70088 33 2 H 7.7429 1.31652 21.6732 0.00443434 0.00566833 -0.0167995 2.78755 3.7085 6.35625 34 1 O 8.00571 8.72163 6.2327 -0.00408848 0.00495631 -0.00333324 -8.32108 3.30397 2.36011 35 2 H 8.78438 9.33721 6.11052 -0.0102445 0.0116064 -0.00826617 -0.72343 -0.205707 -1.19435 36 2 H 7.18762 9.25677 6.44369 0.00225566 -0.00526416 0.0467161 4.70573 -3.30124 -0.894485 37 1 O 7.40348 9.0682 23.8438 0.00718933 -0.00213454 0.00578358 0.502462 -0.18914 0.114907 38 2 H 6.88532 9.23277 24.6832 0.0118059 -0.00142599 0.00837891 0.999483 -8.36245 2.16352 39 2 H 8.38193 9.0678 24.0507 0.00798275 -0.0082999 0.00152823 0.0773007 -3.81332 -0.83159 40 1 O 17.278 0.47958 15.4516 -0.0016757 -0.00527551 0.00207309 3.6089 4.91756 2.32659 41 2 H 17.7057 0.278144 14.5703 -0.00847764 0.0182855 -0.00651566 -1.47375 -1.85898 1.65127 42 2 H 17.9847 0.557729 16.1549 0.0050278 -0.00687805 -0.00462238 0.0914935 -2.98499 0.346818 43 1 O 19.8249 1.78603 2.87056 0.00401503 0.00302027 -0.000223367 4.2535 -0.0228821 10.2887 44 2 H 18.9412 2.10689 2.52946 0.00522692 0.00805267 0.00164502 3.01235 -0.417014 -6.65196 45 2 H 19.841 0.786081 2.8655 -0.000216469 0.00306679 -0.00411649 0.329537 0.0623701 1.8495 46 1 O 23.8576 1.14439 6.01679 -0.00244021 -0.00910922 0.000324893 -7.37816 13.167 28.6977 47 2 H 23.6086 0.798602 5.11203 0.00323163 0.0217518 -0.0129041 10.6029 1.63962 1.54151 48 2 H 23.0788 1.62979 6.41416 0.00244791 -0.00328291 0.00256807 -4.34435 -0.0968113 -5.03488 49 1 O 22.2953 8.77893 12.4419 -0.00255735 0.00252804 0.00157319 10.3212 5.09028 -10.9207 50 2 H 22.2715 7.82045 12.1574 0.00589567 0.00231597 0.00189978 -2.6623 -1.5734 6.56305 51 2 H 21.3882 9.05487 12.7599 -0.0116656 0.00245243 -0.0245136 5.51198 3.0876 5.00742 52 1 O 2.4592 4.04168 22.089 5.54645e-05 0.0042464 0.000150666 2.06077 -1.27603 7.49475 53 2 H 2.05772 3.19059 22.4276 -0.0207819 0.0136479 -0.00121877 0.0940814 1.44724 0.569474 54 2 H 2.86786 3.88301 21.1901 0.00409965 -0.00652377 0.00400106 0.175802 -1.33061 1.09633 55 1 O 5.17588 9.19992 4.15599 0.00487262 0.0011715 -0.00569695 -4.00695 14.1153 10.6722 56 2 H 6.00864 9.74507 4.25347 0.0116327 -0.0115342 0.00664539 0.775971 -1.54336 -3.30549 57 2 H 4.71618 9.44336 3.30183 0.0209684 0.00853292 -0.0121505 1.44419 -5.1417 -0.966226 58 1 O 11.3475 10.5091 8.66394 -0.00167524 -0.002391 -0.0100793 -6.9075 3.12428 -8.86806 59 2 H 11.1227 9.90135 9.42573 0.0337932 -0.00357453 -0.000709603 2.37458 4.20127 -0.784548 60 2 H 10.7353 10.3212 7.89577 -0.0119415 -0.0277373 0.00444784 -1.02726 -0.398768 3.05379 61 1 O 6.34034 13.9072 20.3033 -0.00226243 0.00106591 -0.00196229 -4.97618 1.37182 -3.33659 62 2 H 6.43057 13.6337 21.2611 0.00605654 0.00170888 -0.00266555 1.00698 3.35027 0.431003 63 2 H 6.5067 13.1166 19.7138 0.00927238 0.00465327 -0.00332408 7.29487 0.769079 1.61768 64 1 O 19.9443 23.9582 3.35642 -0.00899683 -0.00115085 -0.00347422 7.82563 7.51539 -4.07097 65 2 H 19.8849 23.99 4.35425 0.0074474 -0.00253779 -0.00255262 1.48738 -2.47702 -0.753131 66 2 H 19.1302 23.509 2.98821 -0.0111981 -0.00783467 0.00980031 0.925006 1.40205 -0.896805 67 1 O 20.8302 8.41234 0.00147535 0.00270356 0.00180107 0.00585026 10.0405 8.56291 -4.01709 68 2 H 21.0567 8.75054 0.914988 -0.0134021 0.00628269 0.00807634 -0.251878 0.27435 -0.673943 69 2 H 19.8683 8.60229 24.7663 0.00583296 -0.000631261 -0.0113679 -1.73265 -10.8981 4.11771 70 1 O 4.47548 5.24348 2.62235 0.00191766 0.0024419 0.00175507 -1.18739 -6.85756 6.61632 71 2 H 3.6938 5.8516 2.48319 0.00774522 0.0107524 0.00604127 0.929982 0.262537 -0.167297 72 2 H 4.3584 4.41829 2.0696 -0.0100685 0.00364154 0.00266727 2.02321 2.37931 -3.60282 73 1 O 23.9683 8.81903 2.42562 0.00407619 0.00154838 0.00346576 11.7072 3.76294 0.559503 74 2 H 24.5059 7.97671 2.46701 -0.00350532 -0.00389546 -0.0111697 -5.37901 -2.59777 4.34798 75 2 H 24.1933 9.39692 3.21024 0.00306947 -0.0178176 0.017879 -2.79679 -2.07693 0.971704 76 1 O 10.2514 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0.00234159 1.11121 -1.61145 -2.61374 1443 2 H 23.8977 22.4041 23.6707 -0.00224372 -0.00416959 0.00407585 -0.456989 -6.32192 8.55065 1444 1 O 2.92717 15.6544 1.31524 0.00769185 -0.00241469 -0.0103647 8.65181 7.21955 3.80709 1445 2 H 2.83271 16.6035 1.0146 -0.0244648 -0.000536261 0.00615126 -3.4797 -1.16026 6.89131 1446 2 H 3.7466 15.564 1.88141 -0.000987077 0.0198865 0.00560043 -2.88717 -3.23858 1.11106 1447 1 O 5.94367 19.0286 24.32 0.00176413 -0.000832226 0.00568254 23.7052 1.97607 19.1365 1448 2 H 5.43173 19.1167 23.4654 -0.00580697 -0.00200185 0.0102255 -5.03549 2.63629 5.59264 1449 2 H 6.92405 19.0248 24.1224 -0.000332379 -0.0107855 -0.00391046 -0.585086 -4.6158 -6.64493 1450 1 O 9.66996 17.5445 11.7283 0.00424832 -0.00612866 0.00482265 7.07999 9.86339 -0.873801 1451 2 H 8.93639 17.8708 12.3245 0.00604146 -0.0198177 0.0143203 0.767788 -5.78428 2.72213 1452 2 H 9.58877 17.9793 10.8313 -0.0195069 -0.012816 0.00386462 -4.53718 0.956806 2.18816 1453 1 O 6.63838 8.52742 1.65663 0.00354644 0.00512624 7.3765e-05 -4.25551 10.6452 -3.24456 1454 2 H 6.70268 7.8754 2.41222 0.00370271 0.0164689 0.0097336 -1.22534 -1.32784 -2.54233 1455 2 H 7.32545 9.24434 1.77559 -0.00990659 0.0179268 -6.12182e-05 1.79146 -2.35482 -0.77102 1456 1 O 16.6717 13.9664 20.429 0.0016722 -0.000327369 0.00366973 -0.0331518 -7.12012 0.391115 1457 2 H 16.9088 13.0052 20.2878 -0.0196313 -0.00189206 -0.020651 -2.12296 1.84288 -1.32708 1458 2 H 15.8892 14.0292 21.0486 -0.000781838 0.00108552 0.000267615 -1.68835 1.16153 -2.32835 1459 1 O 20.7792 14.1712 16.75 -0.000551427 -0.00322011 -0.00500478 8.3592 -11.464 0.227989 1460 2 H 20.6134 13.7951 17.6617 0.00337995 -0.00988019 -0.00712377 -7.5665 6.83786 1.48969 1461 2 H 21.6303 14.6963 16.7558 0.013886 -0.0267014 -0.0117441 -2.31449 0.186703 1.84727 1462 1 O 13.9752 8.63288 1.63747 -0.000239669 0.00557952 0.00366871 -1.8601 -1.54391 -5.81051 1463 2 H 13.9807 9.45132 2.21221 0.0127237 -0.0021212 0.0143277 2.0797 -1.38862 0.0402724 1464 2 H 14.9155 8.33405 1.47394 -0.00477932 -0.00300806 -0.00609757 -1.08284 1.22882 -5.59404 1465 1 O 23.4923 8.92759 20.1325 0.00543011 0.00299636 -0.000168619 -4.8895 -4.0527 5.71885 1466 2 H 22.5773 8.86974 20.532 0.0159041 0.0273511 0.0270279 3.93866 2.50117 1.80705 1467 2 H 23.9853 8.07443 20.3036 2.30617e-05 0.00303149 0.0150792 0.331363 0.284377 -2.41759 1468 1 O 3.49551 0.406447 2.23768 0.00475625 0.00138352 0.00473798 0.636776 -0.634834 -9.31833 1469 2 H 3.19419 0.573487 3.17656 0.00915724 -0.0039622 0.00700246 -5.81684 -2.67026 -2.12819 1470 2 H 4.33773 24.8288 2.24883 0.00353679 -0.000503413 -0.00229856 2.636 4.32634 3.28798 1471 1 O 21.5545 23.2404 12.9756 0.000844524 0.00354236 0.0066061 8.43716 11.7073 -2.58153 1472 2 H 22.1435 23.4313 12.1902 0.00171386 0.00693564 0.00820495 3.36 -1.32025 1.49181 1473 2 H 22.0158 23.5265 13.8155 -0.0044757 0.00943428 0.00741323 0.417657 -4.09466 1.3729 1474 1 O 10.9936 17.3 4.6571 -0.00431203 0.00128794 0.00477383 -5.59262 0.080843 2.11361 1475 2 H 11.0239 16.4319 5.1527 0.0184906 -8.15371e-05 0.000726584 5.95043 0.759749 -1.53301 1476 2 H 10.0982 17.4059 4.22448 -0.00660002 -0.0207695 0.0043818 -0.670608 -4.37444 2.4406 1477 1 O 9.33129 16.2962 21.6838 -0.00471255 0.00483647 0.00628109 -0.660311 -5.60254 2.44619 1478 2 H 10.2386 16.26 21.2646 -0.00510794 0.00246829 0.00585438 0.153679 3.5523 0.251743 1479 2 H 8.6322 16.2282 20.9719 -0.00515345 -0.00371762 0.00766191 0.308092 1.37877 -0.114861 1480 1 O 11.7185 9.35817 22.0967 5.31002e-05 -0.00539152 -0.00442135 -10.9649 -3.61728 0.50261 1481 2 H 10.8958 9.81962 21.7643 -0.0106716 -0.0164649 0.00696449 3.43216 3.45624 -2.41648 1482 2 H 12.1959 9.95291 22.7437 -0.00224799 -0.00144616 -0.00649538 1.38151 -1.80232 -0.128167 1483 1 O 10.1202 8.76769 24.4209 0.00230229 -0.00655312 -0.00500363 -8.07055 3.96164 -7.24152 1484 2 H 10.6828 8.69342 0.282837 0.00483756 0.00366073 -0.00592639 -1.10928 -1.61707 -0.527798 1485 2 H 10.7121 8.83805 23.6179 -0.000250783 -0.00302318 -0.00645687 -0.309832 0.235994 -0.261289 1486 1 O 20.8526 21.9882 21.6591 0.00468124 0.00345657 0.00514921 3.91363 5.38016 -2.98653 1487 2 H 20.3205 21.3836 22.2519 0.00566354 -0.00488973 -0.00263447 0.309547 2.10791 1.15673 1488 2 H 20.3099 22.2278 20.854 0.0122606 -0.00430557 -0.00214848 0.820971 -0.371634 -0.288745 1489 1 O 4.09996 21.6133 18.9766 -0.00271414 0.000130312 -0.000743899 6.11904 -3.10909 0.232046 1490 2 H 4.73984 21.1047 18.4003 -0.0138639 -0.012567 -0.00175264 0.2875 0.283777 0.66167 1491 2 H 4.17045 21.2887 19.9199 0.00484722 0.0107982 0.00225644 1.62117 0.488486 -0.290553 1492 1 O 1.79811 24.7849 0.202327 0.00542398 0.000908882 0.00365223 1.11363 -10.4765 5.36699 1493 2 H 2.41202 0.109113 0.938292 -0.000979072 -0.0118539 0.013817 -1.54801 -0.0942637 0.477017 1494 2 H 0.856785 24.7713 0.539842 0.000358905 0.0143306 -0.0103037 -0.0761985 6.52669 -2.62619 1495 1 O 12.3359 16.4443 15.6945 -0.00150621 0.00540599 -0.000846657 0.234619 5.4788 3.19392 1496 2 H 12.2433 16.966 14.8464 -0.000467967 0.000925 -0.0036003 -4.19516 -2.53901 -1.04144 1497 2 H 12.5651 17.065 16.4444 -0.0249484 0.0123388 0.000489909 5.95177 1.44981 -4.44696 1498 1 O 3.78223 16.8789 18.5233 -0.000389731 -0.00718737 0.0062725 -6.75613 8.60238 -4.33889 1499 2 H 3.16952 17.5966 18.8545 0.00547997 -0.00320201 0.0081989 0.68472 1.00213 0.422836 1500 2 H 4.30341 17.2203 17.741 0.0325512 0.00441326 0.033436 0.46717 -3.22628 4.69663 1501 1 O 10.8678 4.38422 16.0129 -0.00143486 -0.000169831 0.00166517 7.58288 5.57518 10.2442 1502 2 H 10.2018 4.09149 16.6991 0.00536589 0.000329356 0.00835693 -3.20266 -2.85049 -4.60453 1503 2 H 10.705 5.34257 15.7779 -0.0161005 -0.00610694 -0.0118194 -6.00202 -2.95394 -3.92667 1504 1 O 9.64307 18.6234 19.1699 -0.000815504 -0.000914482 -0.000734066 -4.09831 1.69278 5.2752 1505 2 H 10.3505 18.001 19.5052 -0.000439093 -0.00535249 -0.0100526 1.03862 1.502 -0.549091 1506 2 H 8.75072 18.1755 19.227 -0.00321741 0.00590949 0.0138267 1.89978 -3.13809 -2.40133 1507 1 O 18.2021 8.55765 0.0506929 -0.00480315 -0.00281714 0.0025877 -8.12462 6.4106 2.65611 1508 2 H 17.7326 7.68823 0.205001 -0.00219227 -0.00491182 -0.00188438 -3.8965 2.06049 -1.22543 1509 2 H 17.6471 9.1344 24.4126 0.00651115 -0.0124284 -0.0169026 7.40182 0.205543 -4.93904 1510 1 O 19.9712 14.2884 24.1305 0.00402132 -0.00604383 -0.00567719 1.06954 4.234 0.49977 1511 2 H 20.5546 13.8548 24.8175 0.00966524 0.00392105 -0.00430105 -0.492086 -5.63565 -3.67668 1512 2 H 20.5363 14.8262 23.5047 -0.00574625 0.0201015 0.00809611 -1.52863 -3.26669 -0.731851 1513 1 O 23.3811 23.7138 15.438 -0.00217157 0.0062922 -0.00104138 -1.79638 3.47014 -6.83101 1514 2 H 24.0841 24.3919 15.2235 -0.00425491 0.00344437 -0.0164587 -1.14438 1.20254 2.06257 1515 2 H 23.0403 23.8688 16.3654 -0.0104105 0.0332095 -0.00861856 3.37925 -7.83423 -0.00489436 1516 1 O 12.2017 21.2082 20.8073 -0.00640756 0.000967579 0.004441 -12.2025 13.5093 -0.0493468 1517 2 H 13.1346 20.8483 20.8281 0.000662013 0.0189605 -0.00358935 -6.19627 -10.369 -1.78457 1518 2 H 12.1021 21.8314 20.0314 -0.0303924 -0.015235 -0.00541176 6.10146 -0.480248 0.941285 1519 1 O 23.9976 0.232739 3.69203 0.00180648 0.00665996 -0.00396091 1.70024 -9.39428 -12.2081 1520 2 H 23.4286 0.620164 2.96653 0.0139749 0.0286465 -0.00160195 2.24999 2.56814 1.34088 1521 2 H 23.9477 24.196 3.65758 -0.0147998 0.00820596 -0.0214077 2.3272 0.936078 -7.67097 1522 1 O 11.2755 16.9107 0.440939 -0.00289035 -0.000735122 0.00448264 6.41867 -16.8181 1.2292 1523 2 H 10.6969 17.2077 1.20069 -0.0206544 0.012059 -0.0142245 -1.59626 2.61643 -5.50488 1524 2 H 12.0588 17.5269 0.357776 -0.0070834 0.00452834 0.00516891 -1.00733 0.0478791 -3.79592 1525 1 O 1.88527 22.7218 18.2109 0.00348709 0.00188059 0.00518301 -4.13754 5.6857 3.75927 1526 2 H 1.88167 23.5244 18.8076 0.00475207 0.0140747 -0.0113854 -2.41744 0.682661 -1.91115 1527 2 H 2.67869 22.1515 18.4241 0.022491 0.0236 -0.0079358 -1.51484 1.96958 -2.09593 1528 1 O 19.5241 16.2963 0.994522 0.0023943 -0.00463037 0.000720941 0.931353 -5.52427 16.3579 1529 2 H 19.8311 16.1353 1.93261 -0.0067561 -0.0144081 0.00192989 4.45534 -7.27509 -2.05839 1530 2 H 19.1997 15.4374 0.597905 -0.00668429 0.00230494 -0.00662163 6.03074 1.52001 -6.77998 1531 1 O 19.7996 0.874348 21.9895 0.00792007 -0.00196769 7.4604e-06 -4.67292 8.8785 6.63084 1532 2 H 20.5984 0.419379 22.3832 0.00888023 0.0132613 0.0154488 -2.31523 -2.13648 -1.45708 1533 2 H 20.0494 1.28784 21.1138 0.01487 -0.00454703 0.000882241 -1.47277 -3.44153 -1.66429 1534 1 O 17.9211 16.8528 20.7616 -0.0027985 0.00278983 -0.00857168 2.60938 1.68361 1.78968 1535 2 H 18.122 16.1969 21.4893 0.0125632 0.0119868 -0.00465099 -1.87336 1.52088 0.85243 1536 2 H 17.7774 16.3629 19.9016 0.0284485 -0.00433838 -0.0096507 -3.06723 2.70572 2.0427 ITEM: TIMESTEP 50046 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0646736 24.8991 -0.0646736 24.8991 -0.0646736 24.8991 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3048 23.1939 20.9173 -0.00382226 -0.00424913 0.00397182 9.53028 1.52812 2.00175 2 2 H 18.1971 23.0729 20.4821 -0.00434609 0.0239307 -0.00470483 -1.55775 2.0508 -0.0608546 3 2 H 17.4174 23.2048 21.911 0.00540625 -0.00197 0.00281337 0.0777279 -3.90497 0.0201932 4 1 O 2.18727 19.1203 19.4773 -0.00270388 0.00322449 -0.0020972 15.8529 -0.0695268 1.73973 5 2 H 2.39991 19.5029 18.5781 0.00159938 -0.00369772 -0.00393277 -7.04876 0.891811 -1.23419 6 2 H 2.21236 19.8475 20.1634 -0.000584455 0.00742862 -0.00676298 -5.46573 1.46866 -1.35449 7 1 O 4.17751 3.09441 0.878428 0.00107554 -0.00264628 0.00130875 -3.47823 -8.55867 3.20048 8 2 H 3.95344 2.12131 0.933614 -0.0143045 0.00238605 0.0253435 -1.34157 2.09807 5.70046 9 2 H 3.48501 3.56546 0.331866 -0.00797244 4.2863e-05 0.0152321 3.07692 -0.0340661 -2.3164 10 1 O 6.7649 23.1612 -0.0265686 0.00309798 -0.00504594 -0.000272221 -11.9022 -2.89727 -9.24654 11 2 H 6.89027 22.3124 0.487172 0.011428 -0.0107887 -0.0119813 4.10406 1.41027 -0.234068 12 2 H 7.25758 23.1012 24.0689 -0.0188396 0.00107153 -0.0130834 6.34499 6.16769 4.89628 13 1 O 7.63005 2.53188 4.34332 -0.00364382 0.000584558 -4.09722e-05 -9.13344 2.4881 0.925419 14 2 H 8.39672 2.09861 3.86932 -0.0131393 0.00396183 -0.0183615 3.55966 2.68345 6.64182 15 2 H 7.41887 2.01794 5.17485 0.0099154 -0.00796011 -0.00197521 -2.91249 2.30839 0.0566015 16 1 O 17.544 15.0153 22.9261 0.00456503 0.00253779 -0.00252011 14.111 -0.54782 -3.06225 17 2 H 18.3097 14.7216 23.4986 -0.0038071 -0.00883039 0.00269448 2.14484 -0.846448 -3.21798 18 2 H 17.5435 14.4901 22.075 0.00251235 0.00250855 -0.00239155 -4.46004 -1.57818 0.760824 19 1 O 14.3159 22.6478 23.1411 -0.00588442 -0.00352772 -0.00511851 -0.130276 10.98 -4.98886 20 2 H 14.8646 21.9862 23.6524 -0.0157496 0.000499928 0.010509 -3.39217 -2.41408 -2.3632 21 2 H 14.1716 22.3125 22.21 0.00755974 -0.0131951 -0.0036388 -4.22201 2.00912 0.565455 22 1 O 16.6556 1.69578 22.3163 -0.00495435 0.00514552 -0.00235168 7.5173 -2.16961 -12.3599 23 2 H 16.3322 1.82335 21.3785 0.00682417 0.030123 -0.00290491 0.260602 2.49626 1.59819 24 2 H 17.6203 1.4324 22.3033 -0.00183105 0.0166794 0.00320694 0.641965 1.96857 0.124114 25 1 O 1.19438 3.60296 0.081355 -0.00193203 0.00488032 0.00196283 -1.38399 9.41412 7.508 26 2 H 0.427336 3.20575 24.5411 0.00302104 0.00447495 -0.0050427 6.30684 -2.86647 -6.18882 27 2 H 1.24648 4.58335 24.8546 0.00143039 0.00416494 -0.000311274 0.587489 -0.174835 -3.15213 28 1 O 6.24105 14.0255 3.9269 0.000569587 -0.000740178 -0.00325012 11.9177 2.8387 3.73484 29 2 H 7.04298 13.8735 3.349 -0.00281864 0.0137607 -0.0115912 -2.38828 1.17239 -3.18996 30 2 H 5.98855 14.9928 3.89887 -0.0236304 -0.00737371 -0.00899306 -7.39101 -3.79007 -6.50335 31 1 O 8.74427 1.26518 21.6002 0.0054947 -0.0106028 0.00367845 6.06044 -1.37442 -16.3594 32 2 H 9.02016 1.22344 20.6399 0.0242968 0.0307431 0.00733624 -3.84476 -3.12779 3.08503 33 2 H 7.74751 1.32198 21.6585 0.00553664 0.00700878 -0.0139717 2.52481 2.75169 7.26586 34 1 O 8.00113 8.7263 6.22885 -0.00429961 0.005037 -0.00325196 -7.84042 2.88463 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-0.00869778 0.00628338 0.00365674 -13.6745 -1.03685 -24.3968 1424 2 H 3.21495 19.7755 22.3082 -0.00576098 -0.000455793 -0.0110043 -1.74883 1.40948 3.98296 1425 2 H 3.79436 18.3745 22.9153 -0.00575033 0.00508308 0.00138687 -0.928523 0.438742 0.292946 1426 1 O 12.7914 10.2766 24.3551 0.00377993 0.00238732 0.00140938 2.01848 0.505168 -5.22226 1427 2 H 12.1392 10.9419 24.7186 0.00698003 -0.00131077 0.0136497 7.13887 5.04243 1.94795 1428 2 H 12.8069 9.46863 -0.0194303 0.00157718 -0.00758305 -0.0123059 4.10367 5.44581 5.80588 1429 1 O 5.3249 21.7418 15.0704 -0.000846408 -0.000533371 0.00151763 -5.81453 1.48816 -5.83359 1430 2 H 5.01844 22.6904 14.9906 -0.00463809 -0.00295818 -0.011698 -0.175189 -0.136625 1.86214 1431 2 H 4.75981 21.1587 14.4865 0.00637384 -0.00981982 0.00395298 -0.124858 1.5966 -1.53192 1432 1 O 12.3675 15.3228 11.5107 -0.0071648 0.000882529 0.00511291 5.75286 -1.11501 8.85411 1433 2 H 11.6944 15.2516 12.2469 0.0074841 -0.0198608 0.016371 0.408643 -2.58136 -2.14889 1434 2 H 13.2891 15.266 11.8949 0.00108987 0.034355 -0.00984121 -4.20189 -5.7753 1.83244 1435 1 O 6.14763 15.3037 24.2188 0.00223173 0.00141953 0.0047532 -0.388769 9.08942 -1.72694 1436 2 H 6.9568 15.8832 24.1207 0.00480039 0.00135772 0.0265537 -2.26467 2.04044 1.77201 1437 2 H 5.33325 15.821 23.9554 0.00735049 0.00728343 0.000775531 -0.942792 -1.12633 0.0367203 1438 1 O 3.45536 12.2339 18.0986 0.000532225 -0.00343423 -0.00356894 -1.30836 5.05066 -2.39441 1439 2 H 2.97662 12.5277 17.2712 -0.00730438 0.0138493 0.00721556 0.0475495 0.757679 1.29903 1440 2 H 3.45157 12.9773 18.7676 0.018176 -0.0130083 0.00702945 0.202257 -1.14289 -0.358965 1441 1 O 24.589 21.7642 23.3355 0.000736522 0.00454254 -0.00691124 1.86739 -4.66236 -6.13517 1442 2 H 0.515258 21.9993 23.7263 -0.0011509 -0.00209111 0.00115609 1.33143 -1.47554 -3.09806 1443 2 H 23.8964 22.3995 23.6775 -0.00237274 -0.00680395 0.00749185 -0.165169 -6.37259 7.91017 1444 1 O 2.93414 15.6524 1.30395 0.0078936 -0.00218591 -0.010241 6.80581 10.2691 5.61833 1445 2 H 2.80668 16.6031 1.02118 -0.0256827 -0.00118211 0.00872866 -2.39428 -1.95186 5.5292 1446 2 H 3.74426 15.5835 1.88632 -0.00206402 0.0183771 0.00591016 -2.30228 -4.02992 0.382621 1447 1 O 5.94518 19.0284 24.3269 0.00236577 -0.000773737 0.00615513 22.3147 2.49427 17.0274 1448 2 H 5.42427 19.1159 23.4777 -0.00779189 -0.000907073 0.0124998 -4.5301 2.63843 5.36847 1449 2 H 6.92311 19.0137 24.1181 -0.00065587 -0.0126906 -0.00656726 -0.973717 -4.56631 -6.15764 1450 1 O 9.67406 17.5389 11.733 0.00441927 -0.00586075 0.00479626 6.00922 10.6046 -1.12733 1451 2 H 8.94228 17.8503 12.3394 0.00642441 -0.0222058 0.0154137 1.07884 -5.72688 2.54935 1452 2 H 9.56808 17.9671 10.8355 -0.0213084 -0.012441 0.00482243 -4.14726 0.847076 2.42787 1453 1 O 6.64136 8.53235 1.65572 0.00342195 0.0054142 -7.74401e-06 -5.25313 11.3963 -2.98904 1454 2 H 6.70563 7.8912 2.42055 0.0032705 0.0157864 0.00859518 -0.856449 -1.95717 -2.94095 1455 2 H 7.31547 9.2615 1.77443 -0.00900064 0.0168548 -0.000366903 2.57157 -2.80675 -0.701926 1456 1 O 16.6738 13.9662 20.4334 0.00165769 -0.000529315 0.00366946 -1.07084 -8.32601 -0.39841 1457 2 H 16.8891 13.0037 20.2675 -0.0204431 -0.00109292 -0.0211343 -1.79276 2.00734 -1.00649 1458 2 H 15.8884 14.0307 21.0492 -0.00143457 0.00160813 -0.000651358 -1.45698 1.35687 -2.09963 1459 1 O 20.7795 14.168 16.7454 -0.000333409 -0.00352522 -0.00500719 8.31299 -11.8826 -0.430032 1460 2 H 20.6159 13.7867 17.6554 0.000314244 -0.00694272 -0.00641438 -7.20477 7.31404 1.9269 1461 2 H 21.6446 14.6699 16.7448 0.0128901 -0.0264682 -0.0108385 -2.48127 0.931079 2.51372 1462 1 O 13.975 8.63811 1.64012 -0.000290691 0.00551302 0.00351143 -2.04294 -3.52265 -6.20567 1463 2 H 13.994 9.44865 2.22565 0.0135009 -0.00267498 0.0142336 1.66811 -1.2802 -0.490436 1464 2 H 14.9107 8.33094 1.46572 -0.00521377 -0.00240465 -0.00837697 -1.01161 1.67806 -5.39056 1465 1 O 23.4987 8.93023 20.1331 0.00529683 0.00289577 -1.15327e-05 -5.28481 -3.62991 6.29459 1466 2 H 22.5949 8.8973 20.5601 0.0175498 0.02827 0.027603 3.99476 1.93277 0.970246 1467 2 H 23.9864 8.07715 20.3189 0.000201624 0.003147 0.014079 0.52904 0.272895 -2.39844 1468 1 O 3.49949 0.406771 2.24141 0.00476804 0.00136831 0.00449522 0.281371 -0.52364 -9.23195 1469 2 H 3.20134 0.567933 3.18231 0.00672666 -0.00503307 0.00611557 -5.89277 -2.49056 -2.14372 1470 2 H 4.34111 24.8303 2.24632 0.00462474 0.00125516 -0.000901006 2.60701 4.14716 3.44558 1471 1 O 21.5562 23.245 12.9822 0.00105517 0.00384952 0.00653393 7.67653 11.7976 -2.91486 1472 2 H 22.1467 23.4389 12.1987 0.00312019 0.00637268 0.00883178 3.41677 -1.39077 1.5304 1473 2 H 22.0122 23.536 13.8234 -0.00428366 0.00771391 0.00798748 0.506667 -4.19275 1.39578 1474 1 O 10.9891 17.3018 4.66122 -0.00444973 0.00127505 0.00482636 -4.95453 -1.06268 1.92095 1475 2 H 11.0435 16.4323 5.15247 0.0208335 0.00031476 8.09029e-05 5.34259 1.14978 -1.57802 1476 2 H 10.0912 17.3846 4.22865 -0.00682403 -0.0224378 0.00546289 -0.410257 -3.66893 2.76956 1477 1 O 9.3263 16.3013 21.6909 -0.00473035 0.00467806 0.00634762 -0.717817 -6.49565 2.6651 1478 2 H 10.2333 16.2636 21.2713 -0.00505227 0.00401197 0.00592649 0.11342 3.88641 0.0970462 1479 2 H 8.62677 16.2251 20.9803 -0.00503323 -0.00306154 0.00759842 0.270013 1.78167 -0.189359 1480 1 O 11.7183 9.35246 22.0931 -0.00023266 -0.00548063 -0.00437972 -10.8901 -3.21764 2.66491 1481 2 H 10.8857 9.80365 21.7715 -0.00919445 -0.0149413 0.00575643 3.68308 3.88156 -3.40296 1482 2 H 12.1939 9.95087 22.738 -0.00167018 -0.00208387 -0.00661045 1.40213 -1.27081 -0.427751 1483 1 O 10.1221 8.76087 24.4169 0.0020898 -0.0064484 -0.00519495 -8.17312 4.02439 -7.40881 1484 2 H 10.6873 8.69642 0.275739 0.00436257 0.00296603 -0.00612399 -1.17837 -1.72946 -0.425639 1485 2 H 10.7116 8.83477 23.6124 -0.000352502 -0.00295436 -0.00655129 -0.180355 0.0949281 -0.195125 1486 1 O 20.8581 21.9925 21.665 0.00478222 0.00358174 0.00506723 3.82651 4.20539 -3.26555 1487 2 H 20.3269 21.3799 22.2504 0.00570934 -0.00393893 -0.00210731 -0.0875496 2.47238 1.38278 1488 2 H 20.323 22.2243 20.8525 0.0125583 -0.0043592 -0.00220666 0.616529 0.112246 0.00792522 1489 1 O 4.0966 21.6142 18.9764 -0.00253984 5.25421e-05 -0.000740967 7.20171 -2.83833 -0.010469 1490 2 H 4.72536 21.0929 18.3992 -0.0137661 -0.0125072 -0.00147007 0.180673 0.00156946 0.699485 1491 2 H 4.17491 21.3004 19.9227 0.00547255 0.0109779 0.0021202 1.39303 0.379655 -0.365421 1492 1 O 1.80262 24.7868 0.204981 0.0054437 0.000634672 0.00379807 0.41408 -10.492 5.8002 1493 2 H 2.40984 0.0961619 0.951203 -0.00163559 -0.0117974 0.013988 -1.61562 0.364091 0.349964 1494 2 H 0.856116 24.7881 0.527953 0.00042325 0.0169842 -0.0113618 0.386322 6.26292 -2.47445 1495 1 O 12.3344 16.4501 15.694 -0.00151353 0.00554087 -0.000766043 -0.799894 4.85641 2.96846 1496 2 H 12.242 16.9668 14.8428 -0.0021705 -0.000122995 -0.00402086 -4.00853 -2.51051 -0.985811 1497 2 H 12.5414 17.0781 16.4443 -0.0223075 0.0129217 -0.00129021 6.76775 1.36132 -4.13036 1498 1 O 3.781 16.8722 18.5301 -0.0005456 -0.00694063 0.00617134 -5.16621 10.2432 -3.37523 1499 2 H 3.17433 17.594 18.8634 0.0056643 -0.00281655 0.00826791 0.2047 0.854463 -0.0884707 1500 2 H 4.33535 17.2245 17.7759 0.0324467 0.00289809 0.0351497 -0.963075 -4.0735 3.56841 1501 1 O 10.8664 4.38342 16.015 -0.00123908 -1.02282e-05 0.00192781 7.38559 6.63078 9.84889 1502 2 H 10.2063 4.0905 16.7069 0.00402461 -0.000939749 0.00643637 -3.25907 -3.26458 -4.64775 1503 2 H 10.6875 5.33523 15.7655 -0.0184848 -0.00738731 -0.013332 -5.49045 -3.21685 -3.36434 1504 1 O 9.64196 18.623 19.1698 -0.000919598 -0.000869168 -0.000591159 -3.86576 1.76965 5.65181 1505 2 H 10.3501 17.9965 19.4957 5.2349e-06 -0.00471392 -0.0102741 1.10226 1.57373 -0.520702 1506 2 H 8.74757 18.1812 19.2409 -0.00245342 0.00456476 0.0127887 1.78074 -3.34013 -2.59739 1507 1 O 18.1977 8.55458 0.0522328 -0.00501221 -0.00265093 0.00264529 -7.88169 6.29118 1.7581 1508 2 H 17.73 7.68333 0.201793 -0.00383717 -0.00403514 -0.00234899 -4.02986 2.16264 -1.01367 1509 2 H 17.6556 9.12173 24.3957 0.00961629 -0.01233 -0.0187745 7.56161 0.265811 -4.08479 1510 1 O 19.9759 14.2825 24.1259 0.00403227 -0.00592288 -0.00565058 -0.217199 4.9953 1.51507 1511 2 H 20.5649 13.8577 24.8135 0.00952931 0.00157002 -0.00584799 -0.160751 -5.69188 -3.77815 1512 2 H 20.5309 14.8458 23.5136 -0.00622776 0.0185415 0.00766149 -0.792795 -4.24564 -1.36049 1513 1 O 23.3799 23.7211 15.4372 -0.00222209 0.00638063 -0.00124428 -2.07477 3.31559 -8.69096 1514 2 H 24.0807 24.3967 15.2077 -0.00467835 0.00397342 -0.0154788 -0.896893 1.34744 2.6552 1515 2 H 23.0316 23.9014 16.3571 -0.00900977 0.0298209 -0.00845474 3.36765 -8.48607 0.792351 1516 1 O 12.1951 21.2102 20.8124 -0.0067286 0.00131469 0.00443477 -12.3739 13.0415 -0.411153 1517 2 H 13.134 20.8658 20.8249 -0.0018319 0.0145148 -0.00418239 -5.82042 -11.048 -1.07379 1518 2 H 12.073 21.8169 20.0269 -0.0278062 -0.0152909 -0.00503741 6.35319 0.207291 0.861287 1519 1 O 24.0004 0.238209 3.68714 0.00185118 0.00642567 -0.00429383 1.72514 -8.50012 -13.2682 1520 2 H 23.444 0.648312 2.96438 0.0148167 0.0294932 -0.00103932 1.80956 1.51789 1.36979 1521 2 H 23.9344 24.2055 3.63381 -0.0137152 0.00863847 -0.0243689 2.89532 1.14977 -6.60226 1522 1 O 11.2726 16.9101 0.444389 -0.00273295 -0.00116082 0.0045121 5.60916 -15.7424 1.03919 1523 2 H 10.6758 17.2207 1.18434 -0.0211091 0.0129893 -0.0164176 -0.599143 1.86873 -5.06547 1524 2 H 12.0515 17.5319 0.361101 -0.00738693 0.00439395 0.00356976 -0.456807 -0.694439 -3.9084 1525 1 O 1.88778 22.7246 18.2167 0.00337929 0.00205301 0.00526706 -4.09455 7.5075 2.68711 1526 2 H 1.885 23.5395 18.7964 0.00371923 0.0142504 -0.0120412 -2.55819 0.16739 -1.25097 1527 2 H 2.70001 22.1763 18.4163 0.0216126 0.0241699 -0.008612 -2.71262 0.781655 -1.16414 1528 1 O 19.5271 16.2919 0.994457 0.00242274 -0.00477826 0.00114404 1.25286 -5.80313 16.0039 1529 2 H 19.8259 16.1197 1.93319 -0.0048985 -0.0174252 0.00104533 4.49394 -7.26587 -2.20344 1530 2 H 19.1949 15.4403 0.588842 -0.00420076 0.0029243 -0.00935207 5.93455 1.46489 -6.37802 1531 1 O 19.8081 0.871486 21.9904 0.00779258 -0.0017224 0.000183283 -5.04948 9.8739 6.81621 1532 2 H 20.6075 0.431146 22.3993 0.00793389 0.0121968 0.0147196 -2.24268 -2.98991 -2.05302 1533 2 H 20.0647 1.28161 21.1151 0.0142746 -0.00596013 0.000203671 -1.39299 -3.36846 -1.60518 1534 1 O 17.9188 16.856 20.7538 -0.00272119 0.0028365 -0.0085193 3.29366 1.89609 2.18565 1535 2 H 18.1347 16.2095 21.4856 0.0117376 0.0125676 -0.00430663 -2.10201 1.28037 0.805831 1536 2 H 17.8056 16.3595 19.893 0.0270279 -0.00330427 -0.00881439 -3.77148 2.27614 1.98489 ITEM: TIMESTEP 50047 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0656652 24.9 -0.0656652 24.9 -0.0656652 24.9 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3015 23.1906 20.922 -0.00356288 -0.00419819 0.0040145 10.2958 2.35548 1.27349 2 2 H 18.1929 23.0981 20.478 -0.00495964 0.0246374 -0.00459307 -1.39935 1.35871 0.598529 3 2 H 17.4232 23.2028 21.9145 0.0053767 -0.00367001 0.00283011 -0.219152 -4.28677 0.0609548 4 1 O 2.18396 19.1241 19.4758 -0.00228254 0.00321871 -0.00204639 16.3632 -0.363466 2.1402 5 2 H 2.39925 19.4999 18.5744 -0.0014234 -0.00329871 -0.00446874 -7.51604 1.03013 -1.34905 6 2 H 2.20983 19.8559 20.157 -0.00287208 0.00804127 -0.00733348 -5.55718 1.48472 -1.39567 7 1 O 4.17789 3.09091 0.878862 0.000979904 -0.00287486 0.00139797 -3.8328 -8.93098 3.62663 8 2 H 3.93819 2.12331 0.959229 -0.0147625 0.00332579 0.0276397 -0.868 2.43045 5.36816 9 2 H 3.47696 3.56479 0.345657 -0.00669989 1.19729e-06 0.0141819 3.05336 -0.16669 -2.74124 10 1 O 6.76739 23.157 -0.0279503 0.0027644 -0.00510756 -0.000518252 -13.6016 -1.82945 -9.57075 11 2 H 6.90211 22.3027 0.474194 0.013193 -0.010091 -0.0119754 4.40216 1.9493 0.259961 12 2 H 7.23964 23.1044 24.0578 -0.0160233 0.00351834 -0.0110587 7.22151 5.62233 4.85695 13 1 O 7.62591 2.53171 4.34265 -0.0038836 0.000655833 -2.0887e-05 -9.21568 2.96468 0.610589 14 2 H 8.384 2.10231 3.85166 -0.0115745 0.00500881 -0.0155874 3.97795 2.36205 6.72182 15 2 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0.430714 3.2089 24.5357 0.00560385 0.00330415 -0.00748055 6.13881 -2.77413 -5.55874 27 2 H 1.24714 4.58686 24.8546 0.00168011 0.00409283 -0.00156743 0.615997 -0.171839 -2.90066 28 1 O 6.24129 14.0249 3.92302 0.000868548 -0.000649796 -0.00316001 10.9485 4.07162 3.14773 29 2 H 7.03924 13.8876 3.33603 -0.00381761 0.0141291 -0.0128294 -2.42572 0.605507 -2.77819 30 2 H 5.96288 14.9848 3.88785 -0.0265772 -0.00906966 -0.011577 -6.8123 -4.38306 -5.94891 31 1 O 8.74956 1.25367 21.6044 0.00565494 -0.0106082 0.00325171 6.21048 0.92934 -16.2671 32 2 H 9.04339 1.25265 20.6485 0.022565 0.0291529 0.00844036 -4.49554 -4.5292 2.23643 33 2 H 7.7532 1.32868 21.6468 0.00651745 0.00794957 -0.0108343 2.20217 1.78268 7.84863 34 1 O 7.99638 8.73109 6.22516 -0.0044954 0.00510353 -0.0031348 -7.14599 2.21819 5.10608 35 2 H 8.76264 9.35974 6.09178 -0.0109315 0.0114479 -0.00955735 -0.946773 -0.160353 -1.86752 36 2 H 7.19509 9.24317 6.53479 0.00599318 -0.00758826 0.0448037 4.21085 -2.2231 -3.65019 37 1 O 7.41704 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-1.91991 1404 2 H 14.5609 4.81154 1.58614 -0.00589316 -0.00840101 0.00401635 -4.48685 -4.38407 1.30689 1405 1 O 11.4132 12.543 0.185468 -0.00355531 -0.00878727 -0.000141988 -1.92131 -15.1768 5.72902 1406 2 H 10.8506 13.0032 24.4642 0.0081821 -0.00388989 -0.00635134 0.209838 0.0741743 1.45452 1407 2 H 11.0024 12.6654 1.08905 -0.0101259 -0.00144846 -0.00421615 4.74553 4.7263 1.51597 1408 1 O 2.01772 13.2143 15.6895 0.000886357 0.00103865 -0.0045662 -4.98385 -4.23286 11.5405 1409 2 H 1.34237 12.6575 15.2057 0.0167741 -0.0187278 -0.00391662 -3.80466 7.83023 -0.536932 1410 2 H 2.87176 13.2291 15.1694 0.00237456 0.0197582 -0.00146642 -1.64487 -4.99362 0.0525806 1411 1 O 15.6058 7.01483 3.65261 -0.00217257 -0.00196109 0.00426349 10.8434 -1.10811 3.4353 1412 2 H 16.3556 6.35518 3.59915 -0.00219754 -0.00349992 0.0243502 -0.890691 -0.284108 -1.27902 1413 2 H 15.978 7.94309 3.65378 -0.000274563 -0.00282455 0.0139926 0.366891 -0.179206 0.395111 1414 1 O 21.8429 24.3075 22.9591 0.000873849 -0.00433719 -0.00727717 -8.72629 -6.55127 -2.88471 1415 2 H 22.2715 24.0318 23.8196 0.0188253 -0.00105928 -0.0152617 -1.75272 -1.77892 -1.10887 1416 2 H 21.3763 23.522 22.5524 -0.010759 -0.0049002 0.00734494 1.07151 0.248689 -1.29632 1417 1 O 9.2218 21.3482 20.3781 -0.0035843 0.00284149 -0.00215461 11.2082 -5.57436 4.13099 1418 2 H 10.1519 21.5966 20.6491 -0.0082325 0.0153892 0.00198355 0.024975 0.614986 0.040224 1419 2 H 9.22395 20.4301 19.9818 0.00706547 -0.00573031 0.0179653 1.60019 1.36364 -0.159106 1420 1 O 23.6701 0.625019 21.6491 0.00316793 -0.00423647 0.000678618 -2.87758 -3.667 -12.1881 1421 2 H 23.3348 0.859079 20.7365 0.01825 -0.00408184 -0.00473497 -0.734785 3.2314 0.981681 1422 2 H 22.9679 0.109157 22.1401 -0.00717826 0.000942096 -0.00885811 -1.24974 2.11639 -0.894311 1423 1 O 4.01503 19.3247 22.68 -0.00902923 0.00624873 0.00303606 -11.6999 -1.5951 -23.0625 1424 2 H 3.20809 19.7759 22.2988 -0.00650143 0.000156799 -0.00935009 -1.82001 1.54218 3.98587 1425 2 H 3.78773 18.3802 22.9175 -0.0061649 0.00526239 0.00150708 -1.07008 0.426172 0.286499 1426 1 O 12.7953 10.2788 24.3574 0.00383048 0.0023893 0.001262 1.85885 -0.34704 -6.04541 1427 2 H 12.1477 10.9415 24.7337 0.00995936 0.000792756 0.0143658 7.2181 5.09307 1.50528 1428 2 H 12.8093 9.46194 -0.0315195 0.00326872 -0.00533297 -0.00976129 4.04721 5.39471 6.45289 1429 1 O 5.32341 21.742 15.072 -0.000994755 -0.000497998 0.00136959 -5.53349 1.21564 -5.48363 1430 2 H 5.01318 22.6882 14.9795 -0.00468697 -0.00298912 -0.0108951 -0.0612048 -0.0129993 2.00424 1431 2 H 4.76555 21.1499 14.4903 0.0063048 -0.00913689 0.00330002 -0.206676 1.69227 -1.61363 1432 1 O 12.3604 15.3239 11.5158 -0.0070143 0.000859242 0.00533804 5.73705 -0.663429 8.37839 1433 2 H 11.702 15.2315 12.2628 0.00760968 -0.020903 0.0154192 0.197783 -2.44415 -2.43453 1434 2 H 13.2894 15.2994 11.8854 -0.000543746 0.0318181 -0.00895876 -3.66939 -6.44271 2.41782 1435 1 O 6.14936 15.3055 24.2245 0.00222808 0.00165714 0.0047076 0.115582 9.08687 -1.74677 1436 2 H 6.96069 15.8852 24.1485 0.00380805 0.00223871 0.0271833 -2.51598 2.20481 1.26636 1437 2 H 5.33984 15.8283 23.9571 0.0068977 0.00676411 0.000854979 -1.23765 -1.37465 0.346236 1438 1 O 3.45516 12.2306 18.0955 0.000494375 -0.00330264 -0.00363066 -1.58492 5.00317 -2.33585 1439 2 H 2.96858 12.5417 17.279 -0.00718522 0.0141116 0.00768767 0.525339 0.508467 0.977091 1440 2 H 3.46908 12.9641 18.7751 0.0181829 -0.0134442 0.00682951 -0.16566 -0.95947 -0.603149 1441 1 O 24.5907 21.7694 23.3294 0.000775114 0.00442207 -0.00705435 1.08626 -4.53823 -4.82939 1442 2 H 0.513438 21.9977 23.7277 -0.000558437 -0.00266101 -0.000221003 1.52313 -1.27086 -3.53716 1443 2 H 23.8949 22.3921 23.6875 -0.0023629 -0.00944908 0.0106119 0.21214 -6.37403 7.12472 1444 1 O 2.94137 15.6506 1.2929 0.00804288 -0.00188585 -0.0100702 4.63385 12.674 7.40863 1445 2 H 2.77974 16.6019 1.03016 -0.0264044 -0.00210921 0.0107266 -1.08778 -2.51551 4.0992 1446 2 H 3.74103 15.6013 1.89147 -0.0028695 0.0165807 0.0059201 -1.57921 -4.62269 -0.333672 1447 1 O 5.94732 19.0282 24.3343 0.00292739 -0.0007017 0.00656908 20.645 3.0129 14.6497 1448 2 H 5.41498 19.1161 23.4922 -0.00954018 0.000174162 0.0146665 -3.89532 2.57128 5.07396 1449 2 H 6.92182 19.0005 24.1112 -0.00115049 -0.0145611 -0.00899235 -1.40968 -4.44871 -5.52869 1450 1 O 9.67834 17.5336 11.7377 0.00456003 -0.00557547 0.00476399 4.76845 11.1971 -1.32704 1451 2 H 8.94866 17.8273 12.3554 0.00694772 -0.0245534 0.0164251 1.44383 -5.58924 2.32716 1452 2 H 9.54568 17.9553 10.8407 -0.0229269 -0.0121004 0.00588019 -3.65528 0.792055 2.66978 1453 1 O 6.64426 8.5376 1.65481 0.00327162 0.00572013 -8.4137e-05 -6.23487 12.0168 -2.85354 1454 2 H 6.70827 7.90622 2.42774 0.00299827 0.0148543 0.00730615 -0.454649 -2.53096 -3.26859 1455 2 H 7.3066 9.27752 1.77308 -0.00778227 0.0156129 -0.000637262 3.29747 -3.17423 -0.600849 1456 1 O 16.6757 13.9656 20.4377 0.00161537 -0.000761634 0.00364956 -2.16108 -9.44338 -1.11322 1457 2 H 16.8687 13.0031 20.2468 -0.0211096 -0.000236114 -0.0214815 -1.42258 2.12093 -0.669954 1458 2 H 15.8869 14.0327 21.0488 -0.00199281 0.00219757 -0.00147583 -1.23314 1.48362 -1.87316 1459 1 O 20.7799 14.1645 16.7407 -0.000119277 -0.00383919 -0.00502349 8.063 -12.1399 -0.830969 1460 2 H 20.6154 13.7814 17.6498 -0.00258107 -0.00384183 -0.00556545 -6.74609 7.62617 2.16246 1461 2 H 21.6577 14.6438 16.7349 0.0118457 -0.0259363 -0.00966974 -2.54872 1.62717 3.11589 1462 1 O 13.9749 8.64328 1.6427 -0.000346085 0.00539565 0.00334273 -2.19441 -5.43784 -6.6864 1463 2 H 14.008 9.44547 2.23897 0.0141022 -0.00317703 0.0139267 1.2316 -1.13936 -0.986126 1464 2 H 14.9055 8.32856 1.45536 -0.0056173 -0.00161195 -0.0105656 -0.933719 2.14105 -5.15656 1465 1 O 23.5048 8.9328 20.1337 0.00515707 0.00280663 0.000159592 -5.38891 -3.17939 6.79305 1466 2 H 22.6141 8.92569 20.5886 0.0191887 0.0289389 0.0278217 3.90527 1.29536 0.0884697 1467 2 H 23.9877 8.08 20.3331 0.000455337 0.00325559 0.0130945 0.6935 0.250883 -2.34296 1468 1 O 3.50356 0.407179 2.24497 0.00476991 0.00135727 0.00425655 -0.124679 -0.316683 -9.00865 1469 2 H 3.20611 0.561442 3.18725 0.00428819 -0.0060299 0.00522124 -5.85567 -2.31352 -2.16446 1470 2 H 4.34563 24.8334 2.24533 0.00568003 0.00292748 0.000552902 2.4787 3.91106 3.55983 1471 1 O 21.5581 23.2499 12.9887 0.0012462 0.00415651 0.00645453 6.93655 11.6915 -3.13901 1472 2 H 22.1513 23.4459 12.2078 0.00452872 0.00579115 0.00946839 3.37071 -1.41017 1.53862 1473 2 H 22.0088 23.5438 13.8318 -0.0040629 0.00596932 0.00856339 0.556294 -4.21207 1.38067 1474 1 O 10.9845 17.3034 4.66546 -0.00456846 0.00123272 0.00487407 -4.13833 -2.17076 1.74155 1475 2 H 11.0653 16.4332 5.15165 0.0228975 0.00086633 -0.000580305 4.60668 1.50799 -1.60795 1476 2 H 10.0842 17.3618 4.23404 -0.00694454 -0.023802 0.00667182 -0.171604 -2.90817 3.0566 1477 1 O 9.32131 16.3062 21.6981 -0.00474983 0.00449642 0.00641912 -0.785188 -7.3826 2.82099 1478 2 H 10.2281 16.2687 21.278 -0.00501807 0.00568572 0.00593553 0.0504933 4.17917 -0.0524277 1479 2 H 8.6215 16.2227 20.9885 -0.00493325 -0.00224249 0.00750558 0.210814 2.16435 -0.256623 1480 1 O 11.7179 9.3467 22.0896 -0.000514433 -0.00555729 -0.00428276 -10.6606 -2.66059 4.73856 1481 2 H 10.8772 9.7893 21.7773 -0.00763611 -0.0132668 0.00416188 3.82404 4.18435 -4.27929 1482 2 H 12.1925 9.94833 22.7322 -0.00110539 -0.00250196 -0.00683661 1.31901 -0.744133 -0.6632 1483 1 O 10.124 8.75418 24.4126 0.00187453 -0.00634317 -0.00539041 -8.28509 4.00554 -7.55445 1484 2 H 10.6913 8.69873 0.268562 0.00386162 0.00223116 -0.00628047 -1.23463 -1.81098 -0.329469 1485 2 H 10.7111 8.83155 23.6067 -0.000402129 -0.00293748 -0.00661926 -0.0588356 -0.0141161 -0.133552 1486 1 O 20.8636 21.9969 21.6707 0.00488066 0.00367631 0.0049793 3.71558 3.03747 -3.44439 1487 2 H 20.3333 21.3772 22.2494 0.00558721 -0.00285545 -0.00150366 -0.499919 2.74762 1.52553 1488 2 H 20.3363 22.2207 20.851 0.0127679 -0.00421497 -0.00214742 0.395492 0.581962 0.277139 1489 1 O 4.0935 21.6149 18.9762 -0.00233535 -1.78648e-05 -0.000744358 8.43058 -2.54627 -0.250965 1490 2 H 4.71102 21.0811 18.3984 -0.0137214 -0.0125693 -0.00116976 0.032198 -0.303012 0.747258 1491 2 H 4.18002 21.3122 19.9254 0.00599247 0.0111022 0.00195401 1.11316 0.221389 -0.434938 1492 1 O 1.80722 24.7882 0.207884 0.00544326 0.000361862 0.00395455 -0.432328 -10.3708 6.17842 1493 2 H 2.40708 0.083461 0.964353 -0.00230653 -0.0115574 0.0141028 -1.61756 0.790201 0.205822 1494 2 H 0.855701 24.8073 0.515133 0.000686311 0.0195014 -0.0123503 0.8813 5.86884 -2.29062 1495 1 O 12.3328 16.456 15.6935 -0.0015485 0.0056588 -0.000692525 -1.87858 4.17848 2.65206 1496 2 H 12.2389 16.9666 14.8387 -0.00377467 -0.00114684 -0.00440756 -3.72148 -2.42284 -0.878219 1497 2 H 12.5205 17.0916 16.4425 -0.0193525 0.0134652 -0.00293498 7.46663 1.25985 -3.79514 1498 1 O 3.7797 16.8657 18.5367 -0.000662386 -0.00665621 0.00609942 -3.7672 11.4895 -2.10758 1499 2 H 3.17931 17.5918 18.8721 0.00566563 -0.00247028 0.00811648 -0.197285 0.813508 -0.639714 1500 2 H 4.36695 17.2269 17.8122 0.0317696 0.00108663 0.0363536 -2.29374 -4.65443 2.23879 1501 1 O 10.8651 4.38286 16.0174 -0.00105238 0.000177023 0.00217911 6.88987 7.69025 9.37651 1502 2 H 10.2095 4.08822 16.7127 0.0026962 -0.00238848 0.00451054 -3.14109 -3.71621 -4.63058 1503 2 H 10.6678 5.32662 15.7518 -0.0206294 -0.00877171 -0.0146063 -4.84633 -3.45514 -2.77834 1504 1 O 9.64077 18.6227 19.1698 -0.00101743 -0.000822255 -0.000438487 -3.6192 1.81575 6.02291 1505 2 H 10.3502 17.9925 19.4859 0.000473264 -0.00404852 -0.0104858 1.15291 1.6316 -0.50094 1506 2 H 8.7452 18.1855 19.2537 -0.00173954 0.00314511 0.01167 1.65862 -3.49956 -2.7905 1507 1 O 18.193 8.5517 0.0539188 -0.00521246 -0.00248965 0.00267754 -7.44734 6.03603 0.715651 1508 2 H 17.7258 7.67936 0.198263 -0.00555114 -0.00310476 -0.00272124 -4.2295 2.31964 -0.780437 1509 2 H 17.6672 9.10919 24.3771 0.0127672 -0.0122056 -0.0202644 7.62252 0.331684 -3.09741 1510 1 O 19.9805 14.2768 24.1212 0.0040102 -0.00578534 -0.00559688 -1.45965 5.50699 2.57622 1511 2 H 20.575 13.8582 24.8078 0.0095202 -0.000786701 -0.00743502 0.118571 -5.66355 -3.86992 1512 2 H 20.5252 14.8636 23.5219 -0.00639606 0.0166134 0.00696631 -0.0192682 -5.04136 -1.98786 1513 1 O 23.3785 23.7284 15.436 -0.00227903 0.00646237 -0.00149321 -2.28669 2.95408 -10.3505 1514 2 H 24.0767 24.4019 15.193 -0.00500467 0.00456902 -0.0142678 -0.676264 1.52313 3.17708 1515 2 H 23.0241 23.9304 16.3491 -0.0076314 0.0262102 -0.00798282 3.27234 -8.90672 1.48003 1516 1 O 12.1882 21.2123 20.8175 -0.00704969 0.00164542 0.00442004 -12.2026 12.2568 -0.702411 1517 2 H 13.131 20.8787 20.8211 -0.00417732 0.00984808 -0.00448275 -5.48119 -11.4357 -0.374206 1518 2 H 12.0465 21.8024 20.0226 -0.0251461 -0.0150684 -0.00469112 6.4594 0.861909 0.806419 1519 1 O 24.0032 0.243557 3.68198 0.00189926 0.00621744 -0.00465078 1.95697 -7.40739 -14.0442 1520 2 H 23.4601 0.677185 2.96287 0.015454 0.0299077 -0.000473662 1.26397 0.48494 1.35563 1521 2 H 23.9222 24.2153 3.60737 -0.0124097 0.00914706 -0.0268596 3.39272 1.30243 -5.40328 1522 1 O 11.2698 16.9091 0.447964 -0.00259807 -0.00155707 0.00453311 4.69822 -14.5661 0.581124 1523 2 H 10.6544 17.2345 1.16598 -0.0211358 0.0135974 -0.0183763 0.466837 1.06357 -4.37557 1524 2 H 12.044 17.5366 0.362902 -0.00745435 0.00394884 0.00195199 0.130618 -1.44949 -3.88607 1525 1 O 1.89027 22.7276 18.2224 0.00326701 0.00227246 0.00531967 -4.48377 9.28196 1.35173 1526 2 H 1.88735 23.5547 18.7846 0.00265669 0.0142169 -0.0124066 -2.56094 -0.326345 -0.512197 1527 2 H 2.72029 22.2014 18.4079 0.020281 0.0242406 -0.0088664 -3.70002 -0.436618 -0.0631744 1528 1 O 19.5301 16.2874 0.994903 0.00246081 -0.00493544 0.00155686 1.66524 -6.23209 15.5714 1529 2 H 19.8226 16.1011 1.93295 -0.00304888 -0.0204023 9.45977e-05 4.41749 -7.08233 -2.3774 1530 2 H 19.1925 15.4438 0.577226 -0.00176517 0.00354305 -0.0119088 5.80048 1.51704 -5.9431 1531 1 O 19.8164 0.868975 21.9914 0.00765489 -0.00145098 0.000362331 -5.4583 10.88 6.87799 1532 2 H 20.6157 0.441771 22.4143 0.00702352 0.0107831 0.0137621 -2.14248 -3.81971 -2.558 1533 2 H 20.0793 1.27407 21.1156 0.0137089 -0.00733704 -0.000443456 -1.33016 -3.26714 -1.51293 1534 1 O 17.9166 16.8592 20.7459 -0.00262698 0.00288991 -0.00845554 3.90366 2.19693 2.66654 1535 2 H 18.1464 16.2227 21.4822 0.0108234 0.0130399 -0.00398631 -2.3008 0.99746 0.736814 1536 2 H 17.8323 16.357 19.8852 0.0253293 -0.00245446 -0.00800941 -4.4085 1.81799 1.89225 ITEM: TIMESTEP 50048 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0665328 24.9009 -0.0665328 24.9009 -0.0665328 24.9009 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2984 23.1871 20.9266 -0.00328589 -0.00412568 0.0040387 10.8811 3.18198 0.585864 2 2 H 18.188 23.1237 20.4741 -0.00548713 0.0250522 -0.00420948 -1.14296 0.642871 1.24916 3 2 H 17.4289 23.199 21.918 0.00523315 -0.00551833 0.00286015 -0.47186 -4.61971 0.0841491 4 1 O 2.18118 19.1277 19.4743 -0.00185148 0.00320818 -0.00198715 16.5999 -0.435317 2.38649 5 2 H 2.39557 19.4974 18.5701 -0.00460374 -0.00287331 -0.00503759 -7.80837 1.01924 -1.39248 6 2 H 2.20509 19.8647 20.1499 -0.00516787 0.00863057 -0.00790701 -5.50526 1.35576 -1.36876 7 1 O 4.17824 3.08727 0.879506 0.000876649 -0.00311206 0.0014977 -4.06214 -9.21564 4.00376 8 2 H 3.92266 2.12643 0.987187 -0.0150301 0.00440123 0.0297823 -0.423047 2.75192 4.95933 9 2 H 3.47028 3.56414 0.358432 -0.00545056 -0.000102011 0.0129688 2.96558 -0.330613 -3.10221 10 1 O 6.76958 23.1526 -0.0294587 0.00239178 -0.0051422 -0.000773868 -14.8907 -0.830712 -9.97984 11 2 H 6.91584 22.2937 0.461442 0.0150378 -0.00917382 -0.0117657 4.4888 2.46898 0.749304 12 2 H 7.22476 23.1099 24.0485 -0.0128809 0.00574116 -0.00905768 7.91792 5.08859 4.78351 13 1 O 7.62157 2.53172 4.34207 -0.00412341 0.000738863 -8.55046e-06 -9.13234 3.38679 0.332868 14 2 H 8.37297 2.10709 3.83687 -0.00986272 0.00592308 -0.0127974 4.26863 2.04396 6.71943 15 2 H 7.43538 2.0024 5.1699 0.00716942 -0.00602746 -0.00187257 -3.69174 2.32709 0.184252 16 1 O 17.5547 15.0207 22.9225 0.00524995 0.00246851 -0.00264241 12.0193 -2.09835 -1.67532 17 2 H 18.3049 14.7038 23.5028 -0.00172635 -0.00926799 -0.000153337 2.85612 -0.207952 -3.62168 18 2 H 17.5456 14.4943 22.0722 -0.00111656 0.00157867 -0.00192858 -4.23027 -0.66469 0.370352 19 1 O 14.3044 22.6428 23.1322 -0.00590283 -0.00298846 -0.00535115 -0.618001 9.58478 -3.9409 20 2 H 14.831 21.9867 23.6729 -0.0179166 -0.00132684 0.00823553 -1.80879 -1.97304 -3.08882 21 2 H 14.1835 22.2894 22.2045 0.0041546 -0.0112871 -0.00343221 -3.95419 2.57383 -0.0612069 22 1 O 16.6467 1.70438 22.3124 -0.00456209 0.00507687 -0.00297484 7.47034 -0.406302 -11.4265 23 2 H 16.3465 1.88395 21.3755 0.00673177 0.031902 -0.00136319 -0.475201 1.77405 2.0889 24 2 H 17.6178 1.46548 22.3113 -0.00151622 0.0177506 0.00330106 0.13453 0.615169 0.0632038 25 1 O 1.18876 3.61189 0.0838119 -0.00202351 0.00535566 0.0023047 -2.12809 8.70901 5.4819 26 2 H 0.436759 3.21098 24.5279 0.00810496 0.00218535 -0.00962546 5.91332 -2.61632 -4.77728 27 2 H 1.24817 4.59037 24.8533 0.00194568 0.00402249 -0.00269838 0.663864 -0.166585 -2.54893 28 1 O 6.24187 14.0245 3.91931 0.0011378 -0.000526446 -0.00308858 9.64578 5.36088 2.30853 29 2 H 7.03455 13.9019 3.32199 -0.00481868 0.0142537 -0.0138865 -2.39833 -0.0035653 -2.31677 30 2 H 5.93444 14.975 3.87444 -0.0292361 -0.011006 -0.0138832 -6.0025 -4.94818 -5.16453 31 1 O 8.75504 1.2423 21.6081 0.00581742 -0.0105561 0.00283382 6.22806 3.02945 -15.6868 32 2 H 9.06479 1.28009 20.658 0.0205867 0.0270274 0.00915885 -5.03386 -5.70839 1.2266 33 2 H 7.75985 1.33623 21.6382 0.00735997 0.00849386 -0.00752019 1.8583 0.840961 8.11899 34 1 O 7.99148 8.73596 6.22166 -0.00467075 0.00515025 -0.00298849 -6.27383 1.3651 6.07788 35 2 H 8.75126 9.37095 6.0814 -0.0113516 0.0113903 -0.0103662 -1.07891 -0.116087 -2.03093 36 2 H 7.2016 9.2349 6.57843 0.00763875 -0.0083616 0.043049 3.71899 -1.50413 -4.79901 37 1 O 7.42389 9.06095 23.8639 0.00719486 -0.00218542 0.00579868 -0.303904 -1.15074 0.576385 38 2 H 6.92108 9.21243 24.715 0.012806 -0.0114631 0.0106577 0.614259 -7.71698 1.39227 39 2 H 8.40493 9.03533 24.0563 0.00792242 -0.0126138 0.000274336 -0.165937 -3.0089 -1.23733 40 1 O 17.2746 0.461589 15.4588 -0.00142612 -0.00480235 0.00222991 2.66985 6.98294 1.78668 41 2 H 17.6793 0.325295 14.5545 -0.00966857 0.0144638 -0.00430251 -0.417703 -4.20169 1.80984 42 2 H 18.0013 0.528751 16.1426 0.00505295 -0.0104956 -0.00421024 -0.0856574 -2.6967 0.315765 43 1 O 19.8392 1.79253 2.86887 0.00431036 0.00296598 0.000598478 3.17876 -1.31113 10.4047 44 2 H 18.9642 2.12776 2.51943 0.00906866 0.00743612 -0.00677507 3.15879 -0.613817 -6.64866 45 2 H 19.8428 0.792571 2.85441 0.000247994 0.00305864 -0.00172087 0.394039 -0.0743414 2.04135 46 1 O 23.8522 1.11596 6.01961 -0.00296368 -0.00806467 0.00254518 -5.90123 13.2333 27.5314 47 2 H 23.6402 0.862004 5.07583 0.0157345 0.021347 -0.00947657 9.15412 -2.28083 3.88888 48 2 H 23.0806 1.61744 6.41118 -0.00274516 -0.0031461 -0.00353267 -3.83982 0.307248 -4.75435 49 1 O 22.2913 8.78622 12.4452 -0.00161183 0.0028856 0.000614187 13.4994 3.89097 -13.2314 50 2 H 22.2859 7.82331 12.1752 0.00193614 0.000342905 0.00992799 -3.50322 -1.46668 6.2406 51 2 H 21.3652 9.06689 12.6974 -0.00531586 0.00595563 -0.0165746 4.62833 2.55086 7.48764 52 1 O 2.45722 4.05228 22.0926 0.000176671 0.00413778 0.000722458 1.15504 -1.46399 7.09921 53 2 H 1.99362 3.23171 22.4271 -0.0200883 0.0150411 -0.000834092 0.980512 0.761618 0.0395891 54 2 H 2.87822 3.85939 21.2062 0.00428517 -0.00765003 0.00532466 0.0761349 -0.438603 0.978361 55 1 O 5.18834 9.20425 4.13817 0.0045894 0.00217751 -0.00489619 -3.17104 11.4184 9.69211 56 2 H 6.0429 9.70773 4.26613 0.0119423 -0.012572 0.00346433 -0.292347 -0.101418 -1.78947 57 2 H 4.77912 9.45937 3.26205 0.0218196 0.00296231 -0.01263 -0.079861 -3.73592 0.214815 58 1 O 11.3415 10.5017 8.63191 -0.0020724 -0.00232096 -0.0106196 -2.99256 -1.15107 -5.0655 59 2 H 11.2254 9.89929 9.42173 0.0335873 0.00312998 -0.00130203 -2.7862 6.29247 -0.0565943 60 2 H 10.6974 10.2377 7.91385 -0.0128628 -0.0271661 0.00830624 -0.432717 1.31121 3.02314 61 1 O 6.33161 13.9109 20.299 -0.00255818 0.00113847 -0.00217879 -2.44043 0.388426 -2.17327 62 2 H 6.44884 13.6454 21.256 0.00687735 0.00593595 -0.0020862 0.270917 3.43611 0.498944 63 2 H 6.54591 13.1326 19.7085 0.0173796 0.00613463 -0.00135724 5.63066 1.6018 1.57654 64 1 O 19.9201 23.9585 3.34357 -0.00825792 -0.000487624 -0.00357855 10.9437 9.33793 1.3228 65 2 H 19.9109 23.9805 4.34336 0.00828683 -0.00554668 -0.00338978 -0.138908 -2.26489 -0.55966 66 2 H 19.1004 23.4906 3.01295 -0.0095066 -0.00622365 0.00784064 1.74991 1.15229 -2.21291 67 1 O 20.8414 8.41778 0.0155686 0.00338591 0.00243996 0.00547603 6.99646 7.49909 -5.62225 68 2 H 21.019 8.76906 0.93492 -0.0126623 0.00665441 0.00688857 1.52183 0.316725 -1.20433 69 2 H 19.8842 8.57991 24.7434 0.00360337 -0.0132375 -0.00560998 -1.62807 -9.12814 5.07577 70 1 O 4.47921 5.24833 2.62608 0.00181795 0.00193946 0.00227566 -1.3216 -5.86149 6.5426 71 2 H 3.71663 5.88261 2.49836 0.0088077 0.0108751 0.00550969 0.762171 -0.0624288 -0.672746 72 2 H 4.33052 4.43169 2.0683 -0.00704795 0.00649619 -0.00189793 2.79916 2.16415 -3.59815 73 1 O 23.9846 8.8232 2.43379 0.00491935 0.00176278 0.00358929 9.61579 1.44364 2.70483 74 2 H 24.4884 7.95932 2.43919 -0.00991987 -0.00684888 -0.00589948 -4.84763 -2.01663 4.00315 75 2 H 24.2 9.33988 3.26251 -0.000389976 -0.019209 0.017953 -2.62726 -0.0387267 -0.839455 76 1 O 10.269 14.2885 13.8215 0.00592041 -0.00228266 0.00022427 -2.3156 1.10856 -3.66775 77 2 H 9.67532 14.4954 13.0438 -0.000654402 -0.0238977 -0.000434258 2.58245 2.90473 -0.00549188 78 2 H 9.86961 14.6682 14.656 -0.00270538 -0.00617463 -0.00221171 3.05051 3.65608 -0.583245 79 1 O 17.2216 9.95892 6.2778 -0.000223783 0.00517794 -0.00799459 6.40015 -4.83049 -2.35775 80 2 H 17.3993 10.3401 7.18515 -0.0328954 -0.00771236 0.00367942 -7.27412 -1.86595 -1.60693 81 2 H 17.4906 8.99585 6.26226 -0.00707025 0.00337056 -0.0096511 -0.334296 -0.395605 -0.599621 82 1 O 9.75822 14.1417 23.8686 0.00437805 0.0027597 0.000115472 1.03769 9.93376 -4.84098 83 2 H 9.54349 14.7311 23.0897 -0.00640709 -0.0115502 -0.00763281 -0.827373 -1.53226 -0.543099 84 2 H 10.2408 14.6726 24.5653 0.00393637 0.0182341 -0.0114892 -3.07851 2.63394 -0.919879 85 1 O 9.78961 10.737 5.90165 0.000498731 -0.000721758 0.00145302 8.30029 -4.25995 7.6247 86 2 H 10.7318 10.5917 5.59943 0.0024227 0.00368595 0.00555467 -1.58181 -1.29018 -5.33681 87 2 H 9.31402 11.3191 5.24202 0.00183143 0.000272849 0.0014819 -2.66603 1.1817 4.03695 88 1 O 17.5323 2.36108 1.56728 -0.000546513 -0.00434754 0.00221756 -5.94928 5.927 8.6526 89 2 H 16.7116 2.91815 1.69488 0.00883433 0.00424594 0.0246915 1.41172 1.95985 -7.34979 90 2 H 17.2975 1.39402 1.6662 -0.00782444 -0.00173783 0.00973994 -3.55565 0.820211 -5.27639 91 1 O 21.342 9.35599 2.54333 -0.00443565 -0.00402192 -0.000379794 -1.98664 -4.79094 -7.58837 92 2 H 22.3238 9.26071 2.37909 -0.00191707 0.0030062 0.0111168 0.16403 -2.55333 5.19138 93 2 H 20.9586 8.46771 2.79653 -0.00149158 -0.00719406 -0.00727874 -1.12311 3.06426 9.23954 94 1 O 7.60348 11.4917 19.6024 -0.00399388 0.0033389 0.0049947 -9.34085 -3.93416 6.37104 95 2 H 7.10953 11.1138 20.3856 -0.00788121 0.0127879 0.00700778 -3.19247 -0.924315 -1.87205 96 2 H 7.10121 11.2884 18.7618 -0.00769766 0.00673393 0.00647531 1.46415 2.70701 -1.48765 97 1 O 0.768299 17.1111 20.4822 -0.00470936 0.00207591 -0.00202056 -2.74742 0.614126 2.07533 98 2 H 24.8266 17.2577 20.0921 -0.00686697 0.000627976 0.00266115 -1.08387 -2.62683 1.36977 99 2 H 1.33163 17.9231 20.329 -0.00914375 0.00574687 0.00158334 -0.544976 -1.06058 -6.46712 100 1 O 9.53864 15.9972 16.2966 -0.00198232 -0.000881818 0.000111634 0.343359 1.56549 5.61397 101 2 H 10.4528 16.4027 16.2902 0.000521242 -0.00705132 -0.0179584 0.429697 -3.05309 -4.62101 102 2 H 9.57346 15.1037 16.7443 0.000863918 -0.0010669 -0.000645558 -0.399844 -0.771313 -1.34396 103 1 O 1.31175 10.3495 18.1226 -0.00493662 -0.0023329 0.00781369 10.5279 6.93906 -1.0659 104 2 H 2.14923 10.8785 18.2601 0.00563144 -0.0091144 -0.0309343 -3.28554 -0.941853 0.381496 105 2 H 0.563615 10.967 17.8793 -0.00295162 -0.000154755 0.00753531 -2.30426 -0.548816 6.56679 106 1 O 3.29564 16.7748 23.2723 0.00197836 0.00103184 0.00320459 1.71121 13.794 3.68581 107 2 H 2.63514 17.0816 23.9577 -0.0058182 0.00936406 -0.00814674 0.0042347 -0.235551 -0.249034 108 2 H 2.83653 16.1859 22.6071 0.00854502 -0.00294438 0.00230692 0.925134 0.449926 0.219632 109 1 O 19.6211 9.84965 10.4905 0.000899442 -0.00210249 -0.000819975 -4.14136 -2.15183 -2.94448 110 2 H 19.1413 9.74087 11.3612 -0.00401018 0.00279604 -0.00300168 -2.79855 -0.933413 -1.80336 111 2 H 19.6587 8.96887 10.0184 -0.000975679 -0.00361039 0.00199879 0.408588 0.504167 -1.30573 112 1 O 13.48 13.7877 17.0674 0.00044229 0.00697085 0.000313301 -4.48428 7.03942 -4.19128 113 2 H 13.3638 13.307 17.9366 0.0175755 0.0292824 0.0148501 1.58584 1.38375 -2.2469 114 2 H 13.0175 14.6733 17.1118 -0.0192677 -0.00228303 -0.0217416 0.239044 -2.05334 3.33963 115 1 O 17.0237 9.44832 3.53487 -0.00297537 0.00307207 -0.00165937 -1.421 8.85381 8.84932 116 2 H 17.6659 10.0244 3.02903 0.00735507 -0.0248123 -0.0200988 -2.13649 -3.76769 -1.17845 117 2 H 17.0288 9.71122 4.49975 0.0270382 0.011054 -0.00409595 4.68176 -2.41803 -1.05873 118 1 O 21.4483 10.8137 23.0409 0.000694164 0.00319551 -0.00239394 -2.72622 1.40531 -0.012803 119 2 H 20.9905 10.201 23.6852 0.0169026 -0.0121711 -0.00563251 4.90594 -0.435739 1.23522 120 2 H 21.0979 10.6498 22.1187 0.00236926 0.00139173 -0.00262485 3.34922 -6.81228 -0.114598 121 1 O 23.0918 15.2618 4.35622 0.00396366 0.00760886 0.00166628 -2.87272 -6.11454 -1.4832 122 2 H 23.3167 14.5996 5.07117 0.00169816 0.0189895 0.0128 1.58668 2.80508 1.46483 123 2 H 23.8479 15.3179 3.70411 -0.00635933 -0.0243499 -0.0129136 -3.08815 -2.81004 1.24504 124 1 O 17.673 10.26 22.7207 0.00680821 0.00317402 -0.00115199 -1.37252 7.83014 -1.77299 125 2 H 16.832 10.8 22.7566 -0.00024294 -0.00813478 0.00128005 -2.12536 -3.6167 2.21141 126 2 H 17.6836 9.71477 21.8825 -0.00351999 -0.0214721 0.0148742 0.684895 -2.65303 4.71058 127 1 O 2.64574 14.1292 24.1128 0.00171787 -0.000942484 -0.00623686 3.82847 -18.1554 1.91741 128 2 H 2.82508 14.7411 -0.0841998 -0.00743506 -0.00322624 -0.00239546 -2.2267 -1.19826 0.444352 129 2 H 2.58804 14.6634 23.2693 0.0110421 0.00154479 -0.00522408 -5.73169 -0.118347 1.42401 130 1 O 8.27206 17.1258 24.2491 -0.00556386 0.00299937 0.00561659 3.52711 -5.79383 -3.98791 131 2 H 8.88041 17.065 0.0730867 -0.00595496 -0.00786465 0.00499081 0.150592 0.450592 -0.464307 132 2 H 8.79278 16.9481 23.414 -0.0151325 -0.0332398 0.00742641 -3.65529 3.32094 0.583981 133 1 O 16.0401 6.68131 21.2677 -0.00276608 0.00294 -0.00521881 10.2601 -2.33432 -3.3648 134 2 H 15.2036 7.1347 21.5756 -0.00767416 -0.00322854 -0.00973082 -0.834531 -1.02561 -3.51427 135 2 H 16.3289 6.01312 21.9534 0.00246077 0.0102735 -0.000378436 -2.29623 -0.41899 0.428454 136 1 O 13.3448 5.43534 17.5831 0.00380404 -0.0029264 0.0063709 -7.30155 -14.2968 -2.94286 137 2 H 13.3179 6.2048 18.2213 -0.00434514 -0.00320857 0.00626114 3.60129 3.57319 -5.63196 138 2 H 12.4113 5.16509 17.3471 0.00683 -0.00653721 -0.00116459 -1.68238 4.92123 -1.2965 139 1 O 18.4441 18.5565 1.58057 0.00346869 0.000113625 -0.00412736 -20.3991 4.29512 -2.18131 140 2 H 17.5876 18.3948 1.0903 0.0147612 -0.00796316 -0.0210243 0.738028 2.34511 -2.05241 141 2 H 19.0151 17.7368 1.5332 0.0156882 0.00848413 -1.52104e-06 0.385417 2.36302 -4.6268 142 1 O 16.1144 4.68183 23.1908 0.000783271 0.000379587 0.00862184 -0.694621 -4.16953 2.64396 143 2 H 16.3688 3.72357 23.0598 0.00603309 0.00334737 -0.00233355 -0.0610154 0.0617933 0.453 144 2 H 15.1759 4.73386 23.5323 -0.00197303 -0.00839757 0.00215211 -1.19978 0.294718 -3.92257 145 1 O 23.3322 15.0383 17.7083 0.00552351 -0.00667884 -0.0041808 6.1267 -3.29104 3.19769 146 2 H 24.2648 15.1856 17.3785 0.00484548 0.00581469 -0.000276822 -0.54276 1.79797 -0.345168 147 2 H 23.2174 15.4866 18.5948 -0.000735691 -0.0179786 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-2.59734 1513 1 O 23.377 23.7357 15.4346 -0.00234096 0.00653283 -0.00178191 -2.45456 2.448 -11.7323 1514 2 H 24.0724 24.4076 15.1796 -0.00524577 0.00523931 -0.0128574 -0.48611 1.7072 3.61688 1515 2 H 23.0179 23.9556 16.3417 -0.00630594 0.0224647 -0.00725505 3.11327 -9.13722 2.02564 1516 1 O 12.181 21.2148 20.8225 -0.00736186 0.00195184 0.00439875 -11.6864 11.181 -0.916837 1517 2 H 13.1258 20.8868 20.8171 -0.00639612 0.00507777 -0.0045004 -5.21048 -11.5484 0.288569 1518 2 H 12.0226 21.7882 20.0186 -0.0224658 -0.014582 -0.00435983 6.45201 1.48007 0.789269 1519 1 O 24.006 0.248831 3.67654 0.0019563 0.00603993 -0.00502382 2.40951 -6.15619 -14.4947 1520 2 H 23.4766 0.706379 2.96202 0.0158463 0.0299049 7.5642e-05 0.628164 -0.494903 1.29108 1521 2 H 23.9113 24.2255 3.57878 -0.0109161 0.00970203 -0.0288356 3.80263 1.37279 -4.12147 1522 1 O 11.2672 16.9077 0.451673 -0.00248756 -0.00192252 0.00453793 3.74891 -13.3866 -0.203924 1523 2 H 10.6332 17.2486 1.14591 -0.0207152 0.0138699 -0.0199935 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0.0029521 -0.00837839 4.42775 2.56515 3.21657 1535 2 H 18.1572 16.2362 21.479 0.0098338 0.0133871 -0.00369882 -2.46618 0.677202 0.647936 1536 2 H 17.8571 16.3552 19.8781 0.0233832 -0.00179574 -0.00724925 -4.96517 1.3557 1.76953 ITEM: TIMESTEP 50049 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0672541 24.9016 -0.0672541 24.9016 -0.0672541 24.9016 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2956 23.1837 20.9311 -0.00299585 -0.00403206 0.00404595 11.2974 3.97368 -0.0275428 2 2 H 18.1826 23.1495 20.4706 -0.00588931 0.0251708 -0.00356266 -0.795267 -0.0693816 1.86717 3 2 H 17.4343 23.1932 21.9215 0.00499282 -0.00749089 0.00289444 -0.685764 -4.88522 0.0812661 4 1 O 2.17895 19.1313 19.4728 -0.00141809 0.00319858 -0.00192388 16.5433 -0.296049 2.45024 5 2 H 2.38876 19.4951 18.5651 -0.00786625 -0.00248272 -0.00560753 -7.912 0.862566 -1.35407 6 2 H 2.19819 19.8741 20.1422 -0.00741128 0.00913759 -0.00845326 -5.30471 1.08787 -1.26383 7 1 O 4.17859 3.0835 0.880389 0.000768832 -0.00335537 0.0016065 -4.18269 -9.39594 4.31841 8 2 H 3.90705 2.13081 1.01734 -0.0151185 0.00560518 0.0317398 -0.00411159 3.04946 4.47462 9 2 H 3.46492 3.56346 0.37006 -0.00424995 -0.000278893 0.011622 2.81905 -0.521677 -3.38618 10 1 O 6.77145 23.1481 -0.0310823 0.00199123 -0.00515224 -0.00104153 -15.7406 0.057712 -10.4915 11 2 H 6.93149 22.2856 0.449141 0.0168699 -0.00804612 -0.0113519 4.34002 2.96408 1.24338 12 2 H 7.21322 23.1173 24.0411 -0.00949021 0.00775308 -0.00708899 8.41891 4.60604 4.70182 13 1 O 7.61705 2.53193 4.3416 -0.00435899 0.00083198 -3.14787e-06 -8.88945 3.73557 0.0803105 14 2 H 8.36376 2.11284 3.82497 -0.00805531 0.0067083 -0.0100198 4.43954 1.73991 6.66302 15 2 H 7.44149 1.99625 5.16764 0.00556339 -0.00507088 -0.00178755 -4.04621 2.28168 0.225273 16 1 O 17.5604 15.0233 22.9204 0.00554821 0.00240375 -0.00267975 10.7974 -2.85176 -1.18279 17 2 H 18.3041 14.6946 23.5026 -0.000477476 -0.00928917 -0.00168507 3.16131 0.105248 -3.75882 18 2 H 17.544 14.4959 22.0709 -0.00281711 0.0013908 -0.00180483 -3.96371 -0.240452 0.225812 19 1 O 14.2986 22.6405 23.1275 -0.00592302 -0.00274855 -0.00544828 -0.932584 8.76017 -3.49353 20 2 H 14.8128 21.9855 23.6812 -0.0184937 -0.00209611 0.0068931 -0.973047 -1.73369 -3.37896 21 2 H 14.187 22.2792 22.2017 0.00255592 -0.0101688 -0.00351674 -3.74856 2.81381 -0.346298 22 1 O 16.6425 1.70883 22.3098 -0.00436705 0.00507861 -0.00326566 7.44169 0.544681 -10.8182 23 2 H 16.3534 1.91561 21.3751 0.00646429 0.0325519 -0.000463282 -0.813171 1.35942 2.24711 24 2 H 17.6166 1.48272 22.3152 -0.00149955 0.0178696 0.00329559 -0.0542904 -0.040669 -0.0893295 25 1 O 1.18606 3.61685 0.0854757 -0.0020836 0.00557609 0.00243194 -2.46988 8.15508 4.2521 26 2 H 0.445399 3.21209 24.518 0.0104951 0.00114595 -0.0114206 5.60371 -2.39177 -3.87297 27 2 H 1.24961 4.59391 24.8508 0.00223129 0.00395578 -0.00366585 0.712449 -0.154554 -2.11287 28 1 O 6.24278 14.0241 3.91576 0.00136857 -0.000370401 -0.00304238 8.00444 6.57283 1.22188 29 2 H 7.02892 13.9163 3.3071 -0.00579096 0.0141231 -0.014743 -2.28684 -0.624695 -1.81125 30 2 H 5.90358 14.9632 3.85899 -0.0315045 -0.0131527 -0.015818 -4.92976 -5.39632 -4.15936 31 1 O 8.76073 1.23114 21.6113 0.0059784 -0.0104526 0.00243595 6.08953 4.87856 -14.7385 32 2 H 9.08414 1.30529 20.6679 0.0184085 0.0244625 0.00944104 -5.46001 -6.64836 0.133755 33 2 H 7.76732 1.34426 21.6329 0.00806153 0.008659 -0.00415325 1.52261 -0.0446821 8.1037 34 1 O 7.98647 8.74092 6.21839 -0.00482171 0.0051732 -0.00282105 -5.2771 0.395649 6.72436 35 2 H 8.73947 9.38214 6.07024 -0.0118232 0.0113481 -0.0112154 -1.1943 -0.0864993 -2.06177 36 2 H 7.20971 9.22604 6.62015 0.00905533 -0.00882628 0.0408643 3.10718 -0.735456 -5.72475 37 1 O 7.43079 9.05856 23.8703 0.00718395 -0.00222058 0.00582062 -0.52299 -1.54024 1.10744 38 2 H 6.93369 9.19918 24.7266 0.0130368 -0.0146043 0.0111539 0.498684 -7.41899 0.999358 39 2 H 8.41259 9.0219 24.057 0.00783989 -0.0137715 -0.000280139 -0.23119 -2.56998 -1.43433 40 1 O 17.2734 0.456187 15.4612 -0.00136152 -0.00461378 0.0022758 2.26958 7.43301 1.72536 41 2 H 17.6698 0.338189 14.5507 -0.00976891 0.0125861 -0.00356599 -0.0664224 -4.84515 1.7387 42 2 H 18.0066 0.517009 16.1386 0.00499258 -0.0115555 -0.00407705 -0.204892 -2.41139 0.325693 43 1 O 19.8439 1.79486 2.86905 0.00438687 0.00292683 0.00086578 2.67796 -1.68001 10.0391 44 2 H 18.9743 2.13448 2.5107 0.0103879 0.00715426 -0.00946381 3.19827 -0.74379 -6.30719 45 2 H 19.8436 0.794942 2.85256 0.000408352 0.00301945 -0.000844768 0.378646 -0.114241 2.17991 46 1 O 23.8498 1.10742 6.02214 -0.0031104 -0.00772223 0.00325317 -5.32324 12.9477 26.6177 47 2 H 23.6585 0.88221 5.06674 0.0193357 0.0201443 -0.00773485 8.19888 -3.51315 4.50279 48 2 H 23.0777 1.61373 6.40632 -0.00425826 -0.00299479 -0.00548069 -3.45107 0.42161 -4.63221 49 1 O 22.2905 8.78895 12.4456 -0.00125169 0.0029794 0.000263966 14.042 3.28653 -13.5526 50 2 H 22.2877 7.82309 12.1864 0.000487443 -0.000218004 0.0124669 -3.47703 -1.23597 5.99352 51 2 H 21.3613 9.07318 12.6824 -0.00346004 0.00698348 -0.0133728 4.3134 2.40217 7.93859 52 1 O 2.45683 4.05592 22.094 0.000205582 0.00409883 0.000906864 1.05625 -1.51073 7.00482 53 2 H 1.97313 3.24638 22.4269 -0.0196335 0.015303 -0.000855451 1.20918 0.501536 -0.142565 54 2 H 2.88197 3.85115 21.2123 0.0042958 -0.0077588 0.00570528 -0.0246273 -0.0860264 0.856006 55 1 O 5.19247 9.20639 4.13292 0.00451022 0.00246219 -0.0046466 -2.87968 10.3561 9.3913 56 2 H 6.05441 9.69498 4.26875 0.0117479 -0.0125067 0.00282082 -0.643365 0.4152 -1.31095 57 2 H 4.80049 9.46139 3.24893 0.0216838 0.00152767 -0.01246 -0.572945 -3.17653 0.603109 58 1 O 11.3393 10.4992 8.621 -0.00213049 -0.00236605 -0.0107379 -1.4524 -2.29957 -3.99009 59 2 H 11.2584 9.90358 9.42024 0.0320782 0.00579762 -0.00124553 -4.48299 6.56145 0.328738 60 2 H 10.6844 10.2107 7.92252 -0.012996 -0.0265036 0.00951815 -0.209923 1.87936 2.81689 61 1 O 6.32867 13.9121 20.2972 -0.00260858 0.00114321 -0.00223033 -1.41706 -0.0250939 -1.77093 62 2 H 6.45543 13.6521 21.2545 0.00692659 0.00736515 -0.00187469 -0.0331834 3.45072 0.520074 63 2 H 6.56412 13.1392 19.7079 0.0195719 0.00684528 -0.000695072 4.93358 1.8228 1.61397 64 1 O 19.9124 23.9588 3.33949 -0.00795942 -0.000236773 -0.00352273 11.8762 9.84651 2.94275 65 2 H 19.9196 23.9752 4.33938 0.00812069 -0.00644517 -0.00359907 -0.661031 -2.06478 -0.449015 66 2 H 19.0916 23.4852 3.01978 -0.00873668 -0.00576909 0.0068455 1.95921 1.03753 -2.58153 67 1 O 20.8454 8.42008 0.0202547 0.00354989 0.00262688 0.00531947 5.54816 6.79874 -6.346 68 2 H 21.0072 8.77557 0.940896 -0.01189 0.00678584 0.00636386 2.19875 0.316989 -1.32346 69 2 H 19.8878 8.56456 24.7395 0.00299151 -0.0168381 -0.00344993 -1.31984 -8.22211 5.33181 70 1 O 4.48055 5.24978 2.62788 0.00178312 0.00179195 0.00244397 -1.34062 -5.4176 6.33216 71 2 H 3.7251 5.8931 2.50316 0.00910806 0.0108277 0.00519914 0.685691 -0.165401 -0.823261 72 2 H 4.32359 4.43817 2.06506 -0.00584064 0.00736712 -0.00335211 3.01762 2.03277 -3.40879 73 1 O 23.9903 8.82478 2.43684 0.00515763 0.00178589 0.00367031 8.61307 0.32614 3.49517 74 2 H 24.4782 7.95179 2.43354 -0.0118668 -0.00760751 -0.00428802 -4.53405 -1.63922 3.76113 75 2 H 24.1998 9.32049 3.27976 -0.00142487 -0.0190552 0.0174914 -2.35932 0.778817 -1.38383 76 1 O 10.2747 14.2863 13.8218 0.00586177 -0.00226601 0.000130591 -2.16256 0.162697 -3.49651 77 2 H 9.67504 14.4722 13.0434 0.000446207 -0.0225149 -0.000476647 2.72067 3.7567 -0.198783 78 2 H 9.86739 14.6629 14.6538 -0.00147607 -0.00459994 -0.00247435 2.87261 3.93093 -0.682419 79 1 O 17.2217 9.96389 6.26942 -7.10184e-05 0.00504635 -0.00802309 5.28294 -5.22785 0.169728 80 2 H 17.3652 10.3318 7.1882 -0.035561 -0.00838917 0.00278617 -5.57208 -1.39568 -2.69681 81 2 H 17.4838 8.99894 6.25213 -0.00713197 0.00322976 -0.00994208 0.0364543 -0.282565 -0.803095 82 1 O 9.76245 14.1447 23.8693 0.00440652 0.00301897 -1.27231e-05 1.14508 9.89851 -4.96319 83 2 H 9.53675 14.7193 23.0826 -0.00670555 -0.0121533 -0.0078164 -0.611189 -1.37456 -0.342007 84 2 H 10.2439 14.6915 24.5544 0.00268274 0.0192499 -0.0118624 -2.96172 2.2617 -0.879351 85 1 O 9.79007 10.7362 5.90283 0.000707792 -0.000838027 0.0016479 7.68918 -4.63304 7.28126 86 2 H 10.7338 10.595 5.60348 0.00178376 0.00316143 0.00335515 -1.49668 -1.23693 -5.26094 87 2 H 9.31512 11.3196 5.24392 0.000744479 0.000805572 0.00317596 -2.57117 1.38519 4.12582 88 1 O 17.532 2.35623 1.56898 -0.000683221 -0.00418669 0.00245522 -4.50662 6.36969 9.52575 89 2 H 16.721 2.92225 1.71743 0.00924725 0.00498199 0.0215191 0.578486 1.58703 -7.93473 90 2 H 17.2892 1.39182 1.67423 -0.00933608 -0.0014008 0.0074201 -3.72853 0.803609 -5.90083 91 1 O 21.338 9.35173 2.54228 -0.00447992 -0.00414246 -0.000570104 -1.40376 -4.43294 -6.96684 92 2 H 22.3225 9.263 2.39071 -0.00189415 0.00198423 0.0131348 -0.0537573 -2.37069 4.53262 93 2 H 20.9574 8.46092 2.79062 -0.00197801 -0.00593765 -0.0034003 -1.2208 2.98916 9.44778 94 1 O 7.59909 11.4949 19.6079 -0.00424393 0.00324483 0.00516323 -9.78698 -3.25635 6.52359 95 2 H 7.10068 11.1263 20.3926 -0.00918812 0.0123134 0.00620217 -3.10529 -1.36109 -2.00921 96 2 H 7.09351 11.2956 18.7684 -0.00703831 0.00784757 0.00583056 1.7123 2.65943 -1.61854 97 1 O 0.76288 17.1134 20.4806 -0.00477872 0.0020888 -0.00195297 -2.56255 0.373972 3.09151 98 2 H 24.8203 17.2581 20.0955 -0.00726597 -0.000453895 0.00315078 -0.839159 -2.586 0.989667 99 2 H 1.32174 17.9289 20.3297 -0.00931288 0.00526887 -0.00115009 -0.270593 -1.24221 -6.70353 100 1 O 9.53649 15.9966 16.297 -0.00196456 -0.000840095 0.000255961 1.01305 1.62455 5.4242 101 2 H 10.4533 16.3953 16.2715 0.000626413 -0.00830334 -0.0198232 0.0770962 -2.98009 -4.36555 102 2 H 9.57407 15.1026 16.7437 0.000661065 -0.00136948 -0.00116746 -0.577525 -0.686728 -1.17082 103 1 O 1.30631 10.3471 18.1307 -0.00465205 -0.00215923 0.00777205 11.2302 6.34069 -2.11062 104 2 H 2.15359 10.8691 18.2296 0.00419614 -0.00934444 -0.0305928 -3.62991 -0.167201 1.26216 105 2 H 0.5595 10.9666 17.8885 -0.00386169 -0.000338785 0.0102649 -2.08103 -0.337924 6.58611 106 1 O 3.29712 16.7763 23.2762 0.00202121 0.00140088 0.003293 1.56843 14.4316 3.07946 107 2 H 2.62876 17.0912 23.9502 -0.00576573 0.00917875 -0.0081539 0.248162 -0.656681 0.21397 108 2 H 2.84471 16.1833 22.6101 0.00889989 -0.00276558 0.00242827 0.785383 0.411394 0.365232 109 1 O 19.6224 9.84737 10.4896 0.000787201 -0.00215458 -0.000893333 -4.44182 -1.83492 -2.66678 110 2 H 19.1371 9.74331 11.3578 -0.00514625 0.00238638 -0.00374196 -2.67574 -1.04031 -1.76382 111 2 H 19.6582 8.96517 10.02 -0.000735028 -0.00340529 0.00147326 0.750899 0.483867 -1.22636 112 1 O 13.4804 13.7948 17.0679 0.000325505 0.00716198 0.000211412 -4.44686 7.58589 -3.60075 113 2 H 13.3818 13.3366 17.9513 0.0180504 0.0297377 0.0138305 0.703634 0.811958 -2.66517 114 2 H 12.9983 14.6707 17.091 -0.0191132 -0.00305064 -0.0202867 0.504255 -1.64543 3.6693 115 1 O 17.021 9.45133 3.53281 -0.00299097 0.00329394 -0.00142956 0.22503 8.11843 8.72451 116 2 H 17.6731 9.99865 3.00815 0.00632689 -0.0262311 -0.0204856 -2.81717 -3.07062 -0.686783 117 2 H 17.0571 9.72162 4.49498 0.028676 0.01005 -0.00460005 3.2115 -2.41897 -1.3705 118 1 O 21.4495 10.8168 23.0391 0.000623269 0.0032203 -0.00239443 -2.69506 0.494674 -0.0271249 119 2 H 21.0089 10.1886 23.6805 0.0189343 -0.0122374 -0.00508338 4.88489 0.115306 1.41031 120 2 H 21.1014 10.6497 22.1166 0.00374196 -0.00133949 -0.00266701 3.26515 -6.34767 -0.0887461 121 1 O 23.0963 15.2695 4.3574 0.00387847 0.00743752 0.00162383 -3.63843 -6.98156 -1.7614 122 2 H 23.3193 14.6193 5.08385 0.00244351 0.020174 0.0133591 2.00481 2.90384 1.23031 123 2 H 23.8416 15.2932 3.69095 -0.00762678 -0.0253854 -0.0122939 -3.01932 -2.18119 1.74023 124 1 O 17.6801 10.2632 22.7202 0.00675167 0.003358 -0.0012002 -2.94395 6.24372 -1.91545 125 2 H 16.8316 10.791 22.759 -0.00101556 -0.00952699 0.0022174 -1.59746 -3.0921 2.30521 126 2 H 17.6805 9.69259 21.8989 -0.00303215 -0.0222809 0.0167103 1.6655 -1.24552 4.13751 127 1 O 2.64694 14.1281 24.1073 0.00182175 -0.00142352 -0.00616854 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24.0677 24.4139 15.1676 -0.0054152 0.00598371 -0.0112825 -0.330638 1.87996 3.97077 1515 2 H 23.0128 23.9768 16.3351 -0.00505556 0.0186543 -0.00633347 2.91116 -9.22113 2.41443 1516 1 O 12.1735 21.2174 20.8274 -0.00765632 0.0022268 0.00437296 -10.8418 9.8506 -1.05099 1517 2 H 13.1183 20.89 20.8132 -0.00852012 0.000314465 -0.00425516 -5.02419 -11.4028 0.89282 1518 2 H 12.0015 21.7744 20.0149 -0.0198061 -0.0138477 -0.00402737 6.36187 2.05699 0.812362 1519 1 O 24.0086 0.254088 3.67082 0.00202796 0.0058966 -0.00540412 3.0734 -4.7985 -14.5966 1520 2 H 23.4932 0.735505 2.96182 0.0159584 0.0295129 0.000588993 -0.087064 -1.39162 1.18244 1521 2 H 23.9018 24.2362 3.54858 -0.0092725 0.0102669 -0.0302738 4.116 1.34956 -2.8104 1522 1 O 11.2647 16.9058 0.455517 -0.00240147 -0.00225843 0.00451758 2.83261 -12.3059 -1.34715 1523 2 H 10.6127 17.2628 1.12455 -0.0198482 0.0138154 -0.0211607 2.61949 -0.512962 -2.20632 1524 2 H 12.0294 17.5436 0.36212 -0.00685378 0.0021571 -0.00109125 1.30628 -2.83325 -3.36266 1525 1 O 1.8952 22.734 18.2339 0.00298409 0.00284189 0.00530832 -6.52472 12.4033 -1.83515 1526 2 H 1.88926 23.5841 18.7605 0.000674766 0.0135896 -0.012173 -2.14858 -1.14881 1.08186 1527 2 H 2.75624 22.2503 18.3914 0.0166428 0.0229107 -0.00792001 -4.93885 -2.71899 2.35036 1528 1 O 19.5361 16.2777 0.997363 0.00257426 -0.0052912 0.00234262 2.71237 -7.4265 14.4256 1529 2 H 19.821 16.055 1.92975 0.000450291 -0.0259476 -0.00203772 3.96847 -6.19571 -2.75976 1530 2 H 19.1945 15.4526 0.547163 0.00290655 0.00493083 -0.0164399 5.4408 1.85836 -4.95198 1531 1 O 19.8324 0.865198 21.9937 0.00734898 -0.000831547 0.000718091 -6.20077 12.7703 6.67602 1532 2 H 20.629 0.45832 22.4409 0.00532942 0.00698481 0.0113254 -1.94674 -5.28961 -3.25905 1533 2 H 20.1066 1.25531 21.1147 0.0126223 -0.00993159 -0.00159529 -1.30753 -2.96716 -1.25144 1534 1 O 17.9122 16.8657 20.7302 -0.00239653 0.00302455 -0.00828634 4.85746 2.97842 3.81452 1535 2 H 18.1668 16.2499 21.476 0.00878281 0.0135962 -0.00345084 -2.59719 0.331512 0.546649 1536 2 H 17.8798 16.3539 19.8717 0.0212238 -0.00132609 -0.00654421 -5.43797 0.907115 1.62709 ITEM: TIMESTEP 50050 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0678086 24.9022 -0.0678086 24.9022 -0.0678086 24.9022 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2929 23.1802 20.9355 -0.00269693 -0.00391862 0.00403864 11.5638 4.70173 -0.531381 2 2 H 18.1768 23.1752 20.4678 -0.00613164 0.0249997 -0.00267078 -0.372385 -0.75496 2.43024 3 2 H 17.4394 23.1852 21.9248 0.00467019 -0.00955695 0.00292097 -0.868777 -5.06979 0.0465678 4 1 O 2.1773 19.1348 19.4712 -0.000990199 0.00319529 -0.00186177 16.1815 0.0449083 2.29938 5 2 H 2.37881 19.4931 18.5595 -0.01113 -0.00218617 -0.00614088 -7.81399 0.566301 -1.2158 6 2 H 2.18923 19.8838 20.1338 -0.00953959 0.00950619 -0.00893808 -4.95025 0.688184 -1.07223 7 1 O 4.17894 3.07961 0.88154 0.000659169 -0.00360197 0.00172264 -4.2042 -9.46405 4.56393 8 2 H 3.89155 2.13659 1.0495 -0.0150378 0.00692468 0.0334817 0.393085 3.30839 3.91861 9 2 H 3.46086 3.56268 0.380444 -0.0031213 -0.000539661 0.010176 2.61916 -0.734797 -3.58095 10 1 O 6.77299 23.1434 -0.032814 0.00157449 -0.00514075 -0.00132398 -16.1313 0.82101 -11.1105 11 2 H 6.94902 22.2786 0.437515 0.0185909 -0.00672011 -0.01073 3.95222 3.42512 1.75328 12 2 H 7.20525 23.1265 24.0355 -0.00593474 0.00957972 -0.0051511 8.7126 4.19536 4.63561 13 1 O 7.61236 2.53237 4.34124 -0.00458639 0.000933066 -4.14886e-06 -8.50241 3.99541 -0.156865 14 2 H 8.35645 2.11946 3.81595 -0.00620079 0.00737055 -0.00727305 4.49617 1.45108 6.57194 15 2 H 7.446 1.99119 5.16558 0.00381693 -0.00413942 -0.00168961 -4.36885 2.20642 0.24663 16 1 O 17.5663 15.0258 22.9182 0.0058139 0.00232004 -0.00270634 9.52259 -3.55026 -0.851245 17 2 H 18.3046 14.6854 23.5006 0.000886396 -0.0091839 -0.00326392 3.41031 0.40197 -3.84864 18 2 H 17.5405 14.4973 22.0696 -0.00438866 0.00136838 -0.00173363 -3.60859 0.132436 0.117227 19 1 O 14.2928 22.6384 23.1224 -0.00595165 -0.00253085 -0.00553452 -1.2575 7.88923 -3.10223 20 2 H 14.7942 21.9835 23.6879 -0.0187242 -0.00276858 0.00544081 -0.137683 -1.50649 -3.61868 21 2 H 14.1888 22.2701 22.1985 0.00104933 -0.00895895 -0.00371357 -3.51073 3.01588 -0.602107 22 1 O 16.6384 1.71344 22.3069 -0.00417282 0.00510516 -0.00353944 7.41231 1.48627 -10.1208 23 2 H 16.3599 1.94798 21.3755 0.00606276 0.0330241 0.000488832 -1.12154 0.916046 2.34052 24 2 H 17.6154 1.5001 22.3189 -0.00155013 0.0177254 0.00321061 -0.189418 -0.653962 -0.320128 25 1 O 1.18345 3.62214 0.0874155 -0.0021513 0.00578038 0.00252607 -2.7081 7.46905 2.94677 26 2 H 0.456525 3.21233 24.5063 0.0127332 0.000213563 -0.0128214 5.18054 -2.10078 -2.87688 27 2 H 1.25149 4.59749 24.8472 0.00253315 0.00389651 -0.00443921 0.742027 -0.131042 -1.61351 28 1 O 6.24398 14.0239 3.91236 0.0015523 -0.000186153 -0.00302737 6.04747 7.5182 -0.0747007 29 2 H 7.02241 13.9303 3.29158 -0.00669696 0.013743 -0.0153839 -2.07862 -1.2066 -1.27695 30 2 H 5.87076 14.949 3.84193 -0.0332727 -0.0154386 -0.0172953 -3.59028 -5.61778 -2.95853 31 1 O 8.76662 1.22025 21.6139 0.00613392 -0.0103044 0.0020662 5.805 6.45798 -13.5401 32 2 H 9.10127 1.32788 20.6777 0.0160747 0.021555 0.00926782 -5.78511 -7.3613 -0.968396 33 2 H 7.77549 1.35242 21.6309 0.00862967 0.00847251 -0.000844148 1.2149 -0.85386 7.84073 34 1 O 7.98139 8.74593 6.21538 -0.004946 0.00517034 -0.00264107 -4.22813 -0.614033 7.04043 35 2 H 8.72724 9.39333 6.05832 -0.0123346 0.0113114 -0.0120499 -1.26982 -0.0899048 -1.95931 36 2 H 7.21918 9.21692 6.65957 0.0102012 -0.00897324 0.0383463 2.41425 0.0273076 -6.4081 37 1 O 7.43775 9.05617 23.8767 0.0071676 -0.00226663 0.00585806 -0.726965 -1.98232 1.75621 38 2 H 6.94659 9.1829 24.7385 0.0132219 -0.0176089 0.0114781 0.392838 -7.0587 0.562977 39 2 H 8.4202 9.00744 24.057 0.00773317 -0.0147284 -0.000916644 -0.283015 -2.04055 -1.63258 40 1 O 17.2723 0.451139 15.4637 -0.0013077 -0.00441522 0.00232025 1.84598 7.75303 1.67411 41 2 H 17.6603 0.349233 14.5476 -0.00973076 0.0104605 -0.00286784 0.250195 -5.39666 1.62523 42 2 H 18.0118 0.504424 16.1348 0.0048767 -0.0124797 -0.0039348 -0.35347 -2.04172 0.359722 43 1 O 19.8487 1.7973 2.86962 0.00445005 0.0028785 0.00112082 2.15401 -2.01574 9.46635 44 2 H 18.9856 2.14102 2.49949 0.0117167 0.0068112 -0.011976 3.20441 -0.909147 -5.79763 45 2 H 19.8444 0.797422 2.85174 0.000556121 0.00296416 9.75884e-05 0.333359 -0.152205 2.3607 46 1 O 23.8472 1.09936 6.02546 -0.00324196 -0.00738926 0.00393436 -4.73836 12.5173 25.4799 47 2 H 23.6801 0.901114 5.05961 0.0224992 0.0184518 -0.00576686 7.04412 -4.64189 4.97963 48 2 H 23.0732 1.61035 6.39961 -0.00559103 -0.00279936 -0.00737096 -2.9707 0.520025 -4.4758 49 1 O 22.2898 8.79181 12.4457 -0.00088172 0.00305637 -9.15109e-05 14.2527 2.59996 -13.6339 50 2 H 22.2879 7.82241 12.2001 -0.000916509 -0.000664426 0.0148858 -3.28771 -0.915048 5.66177 51 2 H 21.3592 9.08052 12.6707 -0.00172642 0.0079534 -0.010021 4.03977 2.27127 8.2115 52 1 O 2.45661 4.05963 22.0954 0.000233322 0.00405858 0.00108912 1.06529 -1.56733 6.93378 53 2 H 1.95328 3.26138 22.4264 -0.019093 0.0154572 -0.000951727 1.39524 0.241428 -0.321325 54 2 H 2.88584 3.84299 21.2186 0.00425866 -0.00771723 0.00602595 -0.154301 0.2863 0.689109 55 1 O 5.19662 9.20885 4.12803 0.00443842 0.00271838 -0.00440388 -2.61128 9.23744 9.17142 56 2 H 6.06575 9.68244 4.27094 0.0114145 -0.0122255 0.00236516 -0.963155 0.939579 -0.884619 57 2 H 4.82171 9.46212 3.23619 0.0213503 0.000330878 -0.0121362 -1.03398 -2.59004 0.957186 58 1 O 11.3371 10.4967 8.61005 -0.0021484 -0.00244003 -0.0108289 0.0826397 -3.35915 -2.97297 59 2 H 11.2895 9.91063 9.41893 0.0298988 0.00853462 -0.00102419 -6.01794 6.6264 0.737739 60 2 H 10.6712 10.1844 7.93242 -0.0130363 -0.025607 0.0106217 0.0156195 2.44059 2.50035 61 1 O 6.32577 13.9133 20.2953 -0.0026314 0.00113736 -0.00227133 -0.327665 -0.421742 -1.36452 62 2 H 6.46208 13.6603 21.2532 0.00684485 0.00879715 -0.00165501 -0.360644 3.44918 0.538436 63 2 H 6.58446 13.1464 19.7079 0.0214629 0.00763366 -1.28292e-05 4.17812 1.97595 1.67331 64 1 O 19.9049 23.9592 3.3356 -0.00763796 2.64149e-05 -0.00342643 12.7086 10.2818 4.42157 65 2 H 19.9279 23.9688 4.33533 0.00774427 -0.00724969 -0.00375861 -1.15271 -1.81171 -0.31968 66 2 H 19.0836 23.4802 3.02568 -0.00788807 -0.00536134 0.00570779 2.12965 0.927123 -2.90034 67 1 O 20.8494 8.42262 0.0249406 0.00367485 0.00279341 0.00514285 4.0087 5.9375 -7.16127 68 2 H 20.9961 8.78226 0.946475 -0.0108363 0.00691428 0.00579802 2.87833 0.301877 -1.40296 69 2 H 19.8909 8.54584 24.7377 0.00252188 -0.0200346 -0.00118801 -0.943003 -7.17988 5.56694 70 1 O 4.48196 5.25119 2.62997 0.00174782 0.00165683 0.00260557 -1.3584 -4.91594 6.02637 71 2 H 3.73396 5.9036 2.50775 0.0093754 0.0107392 0.00482852 0.602485 -0.26098 -0.962505 72 2 H 4.31801 4.44561 2.06054 -0.00454774 0.00817828 -0.004711 3.21204 1.8757 -3.13882 73 1 O 23.9961 8.82641 2.44011 0.00536731 0.00177859 0.00377124 7.42354 -0.884516 4.22431 74 2 H 24.4659 7.94365 2.42959 -0.0136648 -0.008196 -0.00278053 -4.12959 -1.19632 3.50248 75 2 H 24.1984 9.30146 3.29656 -0.00232367 -0.0185596 0.0168194 -1.97139 1.60872 -1.85396 76 1 O 10.2805 14.2841 13.8219 0.00580784 -0.00227247 4.21963e-05 -1.96149 -0.656904 -3.26383 77 2 H 9.67593 14.4506 13.0429 0.00159033 -0.0208007 -0.000604375 2.79211 4.50291 -0.41666 78 2 H 9.86639 14.6593 14.6513 -0.000324895 -0.00292799 -0.00278022 2.67415 4.12512 -0.791363 79 1 O 17.2219 9.96876 6.26113 4.96061e-05 0.00490318 -0.00799013 3.94229 -5.72138 2.35057 80 2 H 17.3287 10.3231 7.19019 -0.037466 -0.00886314 0.00148964 -3.60706 -0.888138 -3.55033 81 2 H 17.4769 9.00196 6.24175 -0.00703237 0.00313489 -0.0103013 0.443428 -0.174541 -0.9278 82 1 O 9.76676 14.1479 23.8698 0.00443794 0.00327723 -0.000143574 1.25798 9.85279 -5.04419 83 2 H 9.52979 14.707 23.0752 -0.00691544 -0.0126888 -0.00791911 -0.400156 -1.20555 -0.152893 84 2 H 10.2459 14.7113 24.5429 0.0014795 0.020112 -0.0122168 -2.83588 1.89235 -0.828301 85 1 O 9.79076 10.7352 5.90428 0.000900293 -0.000962946 0.00183247 7.03309 -4.9207 6.83511 86 2 H 10.7352 10.5978 5.60544 0.00117309 0.00265376 0.00120245 -1.44575 -1.20918 -5.11155 87 2 H 9.31519 11.3206 5.24764 -0.000286767 0.00141788 0.00489879 -2.39774 1.56512 4.17537 88 1 O 17.5315 2.35168 1.57108 -0.000783998 -0.00401573 0.00271148 -3.20075 6.70473 10.0729 89 2 H 16.7306 2.92714 1.73683 0.00932844 0.00557107 0.0181464 -0.187292 1.25139 -8.31581 90 2 H 17.2793 1.3901 1.67995 -0.0108918 -0.00106156 0.00488024 -3.76734 0.830981 -6.3371 91 1 O 21.3339 9.3474 2.54118 -0.00450907 -0.00425595 -0.000740717 -0.825721 -4.24631 -6.0815 92 2 H 22.3211 9.26435 2.40434 -0.00196342 0.00105591 0.0148557 -0.280005 -2.10231 3.75948 93 2 H 20.9555 8.45543 2.78875 -0.00250839 -0.00469408 0.000525174 -1.33475 3.00278 9.46656 94 1 O 7.5945 11.4981 19.6135 -0.00450481 0.00316914 0.00533404 -10.1647 -2.53235 6.53962 95 2 H 7.09061 11.1383 20.3988 -0.0104455 0.011658 0.00534676 -2.9533 -1.79684 -2.11245 96 2 H 7.08659 11.304 18.7742 -0.00628672 0.00893215 0.00514332 1.90909 2.56646 -1.69282 97 1 O 0.75755 17.1157 20.4791 -0.00484329 0.00209545 -0.00186082 -2.37574 0.135133 3.95599 98 2 H 24.8134 17.2573 20.0992 -0.00756326 -0.00150163 0.00348555 -0.593296 -2.46238 0.623381 99 2 H 1.31187 17.9342 20.3275 -0.00936948 0.00470782 -0.00395706 -0.0021683 -1.46109 -6.82142 100 1 O 9.53441 15.9959 16.2975 -0.00192778 -0.000797255 0.000392693 1.79982 1.65175 5.03296 101 2 H 10.4538 16.3865 16.251 0.000583484 -0.00951832 -0.021552 -0.283944 -2.87417 -3.96468 102 2 H 9.57449 15.1012 16.7424 0.000376023 -0.00163035 -0.0016054 -0.795907 -0.570194 -0.939306 103 1 O 1.30131 10.345 18.1387 -0.00435397 -0.00200101 0.00770442 11.567 5.76002 -3.06149 104 2 H 2.15658 10.8597 18.1995 0.00265399 -0.00925822 -0.0298961 -3.80072 0.582618 2.09462 105 2 H 0.554679 10.9661 17.9004 -0.00465846 -0.000437848 0.0129771 -1.7581 -0.139401 6.48214 106 1 O 3.29875 16.7781 23.28 0.0020606 0.00178526 0.00336574 1.44406 14.9656 2.48352 107 2 H 2.62261 17.1005 23.9426 -0.00562152 0.00882236 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1493 2 H 2.39557 0.0487832 1.0048 -0.00411115 -0.009873 0.0140217 -1.17824 1.87298 -0.369976 1494 2 H 0.858249 24.878 0.47216 0.00269606 0.0256604 -0.0147139 2.29752 3.83633 -1.42318 1495 1 O 12.3278 16.4741 15.6923 -0.00182573 0.00590081 -0.000530347 -5.18284 1.98129 1.46687 1496 2 H 12.2213 16.9597 14.8246 -0.00760553 -0.00380116 -0.00518295 -2.32034 -1.74504 -0.331088 1497 2 H 12.4773 17.135 16.4279 -0.00911841 0.0147533 -0.00705941 8.79131 0.747047 -2.85897 1498 1 O 3.77589 16.848 18.5559 -0.000843309 -0.0056808 0.00611204 -1.2434 12.8863 2.47898 1499 2 H 3.19389 17.5869 18.8955 0.00496612 -0.00126737 0.00631578 -0.779167 1.20728 -2.19081 1500 2 H 4.45475 17.2219 17.9239 0.0269524 -0.00500439 0.0363786 -5.14377 -4.79919 -2.20631 1501 1 O 10.8624 4.38302 16.0256 -0.000619802 0.000889569 0.00284396 3.82224 10.2697 7.45881 1502 2 H 10.2119 4.07193 16.7185 -0.000488266 -0.00784336 -0.00104683 -1.75509 -4.98649 -4.21265 1503 2 H 10.5978 5.29236 15.7044 -0.0251784 -0.0133276 -0.0169155 -2.37509 -3.73771 -0.911357 1504 1 O 9.63684 18.6215 19.1704 -0.00127183 -0.000679678 7.44721e-05 -2.87682 1.77809 7.02948 1505 2 H 10.3534 17.9845 19.4547 0.00196395 -0.00193969 -0.011095 1.22397 1.74549 -0.487304 1506 2 H 8.74225 18.1893 19.2844 0.000108748 -0.0013795 0.00785641 1.32247 -3.70976 -3.32559 1507 1 O 18.1776 8.54424 0.0597949 -0.00570537 -0.00206608 0.00260082 -4.82949 4.63425 -2.64389 1508 2 H 17.7017 7.67395 0.186922 -0.0113726 0.000240127 -0.00328618 -5.18412 3.12551 -0.176858 1509 2 H 17.7205 9.07274 24.3144 0.0219421 -0.0116541 -0.0220228 6.87703 0.558709 0.330006 1510 1 O 19.9936 14.2605 24.1068 0.00377815 -0.00533101 -0.00527257 -4.14394 5.85363 5.6006 1511 2 H 20.6055 13.8457 24.7803 0.00993309 -0.00760535 -0.0123559 0.400805 -5.2263 -3.98768 1512 2 H 20.5086 14.9035 23.54 -0.0050712 0.00936378 0.0033924 2.03911 -6.38529 -3.69472 1513 1 O 23.3733 23.75 15.4307 -0.00247694 0.00663051 -0.002446 -2.74368 1.28321 -13.4906 1514 2 H 24.0628 24.4208 15.1573 -0.00552877 0.0067945 -0.00957912 -0.216607 2.02673 4.23689 1515 2 H 23.0088 23.9941 16.3295 -0.00389482 0.0148322 -0.00528396 2.68166 -9.19528 2.64246 1516 1 O 12.1657 21.2201 20.8321 -0.00792502 0.00246408 0.00434479 -9.70874 8.29595 -1.10373 1517 2 H 13.1088 20.8883 20.8095 -0.0105845 -0.00433794 -0.00377611 -4.9227 -11.0142 1.41541 1518 2 H 11.983 21.7614 20.0113 -0.0171961 -0.012883 -0.00367714 6.2144 2.59109 0.87516 1519 1 O 24.0112 0.259381 3.66484 0.00211962 0.0057894 -0.00578248 3.93646 -3.40013 -14.3402 1520 2 H 23.5096 0.764211 2.96224 0.0157634 0.0287722 0.00104954 -0.852405 -2.1774 1.03663 1521 2 H 23.8939 24.2473 3.51733 -0.00752177 0.0108029 -0.0311732 4.31963 1.23307 -1.52331 1522 1 O 11.2623 16.9036 0.459486 -0.00233806 -0.00256844 0.00446298 2.01659 -11.4032 -2.82862 1523 2 H 10.5934 17.2767 1.10243 -0.0185576 0.0134643 -0.0217805 3.59915 -1.1787 -0.780225 1524 2 H 12.0228 17.5454 0.359795 -0.00620216 0.000866372 -0.00238278 1.83346 -3.38592 -2.86036 1525 1 O 1.89764 22.7374 18.2394 0.00279383 0.00318222 0.00523847 -8.02608 13.6244 -3.50608 1526 2 H 1.88902 23.598 18.7488 -0.000139236 0.013052 -0.0115608 -1.77357 -1.44163 1.86762 1527 2 H 2.77143 22.2731 18.3842 0.0145362 0.0215829 -0.00670449 -5.21121 -3.67871 3.50643 1528 1 O 19.539 16.2725 0.999388 0.00265325 -0.00549461 0.00271007 3.32848 -8.13018 13.6767 1529 2 H 19.8226 16.0279 1.92667 0.00202634 -0.0283778 -0.00321771 3.62548 -5.51424 -2.92584 1530 2 H 19.1989 15.458 0.529167 0.00511907 0.00575138 -0.018376 5.21992 2.09532 -4.37686 1531 1 O 19.84 0.86402 21.995 0.00718349 -0.000487084 0.000889576 -6.45565 13.5739 6.43902 1532 2 H 20.6343 0.463676 22.4519 0.0045323 0.00466752 0.00993144 -1.89406 -5.8759 -3.45758 1533 2 H 20.1193 1.24427 21.1132 0.0120666 -0.0111203 -0.00208229 -1.3701 -2.76042 -1.09508 1534 1 O 17.9101 16.869 20.7224 -0.0022651 0.00310813 -0.0081784 5.1948 3.41439 4.44035 1535 2 H 18.1753 16.2638 21.473 0.0076848 0.0136582 -0.00324698 -2.69341 -0.032798 0.435626 1536 2 H 17.9001 16.3529 19.8658 0.0188856 -0.00103504 -0.00590118 -5.82837 0.495262 1.47125 ITEM: TIMESTEP 50051 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0681779 24.9026 -0.0681779 24.9026 -0.0681779 24.9026 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2905 23.1766 20.9398 -0.00239277 -0.00378741 0.0040199 11.7008 5.33704 -0.906334 2 2 H 18.1708 23.2003 20.4658 -0.00618748 0.0245555 -0.00155996 0.103732 -1.38714 2.92223 3 2 H 17.444 23.1749 21.928 0.00427533 -0.0116791 0.00292604 -1.03412 -5.15495 -0.0223416 4 1 O 2.17622 19.1382 19.4696 -0.000576104 0.00320261 -0.00180648 15.489 0.511708 1.93091 5 2 H 2.36576 19.4913 18.5533 -0.0143082 -0.00203287 -0.00659668 -7.49888 0.17252 -0.979986 6 2 H 2.17836 19.8936 20.1249 -0.0114881 0.00968872 -0.00932548 -4.43773 0.190647 -0.793769 7 1 O 4.1793 3.07561 0.882981 0.000550013 -0.00384885 0.00184424 -4.14465 -9.41313 4.73402 8 2 H 3.87634 2.1439 1.08346 -0.0147968 0.00834072 0.0349796 0.768843 3.51407 3.29642 9 2 H 3.45802 3.56173 0.389521 -0.00208497 -0.000891382 0.00866942 2.37445 -0.959874 -3.67909 10 1 O 6.77419 23.1386 -0.0346515 0.00115367 -0.00511081 -0.00162403 -16.0541 1.47437 -11.8352 11 2 H 6.96827 22.2728 0.426795 0.020102 -0.00521473 -0.00989422 3.32763 3.82872 2.27456 12 2 H 7.20097 23.1372 24.0317 -0.00230245 0.0112525 -0.00323397 8.78932 3.86375 4.60209 13 1 O 7.60752 2.53306 4.341 -0.00480201 0.00103979 -1.1181e-05 -7.98271 4.16571 -0.380941 14 2 H 8.35106 2.12682 3.80979 -0.00434402 0.00791668 -0.00456775 4.45077 1.17985 6.46361 15 2 H 7.44876 1.9872 5.16373 0.0019447 -0.0032442 -0.00158742 -4.65245 2.10734 0.245867 16 1 O 17.5724 15.0281 22.9158 0.00604638 0.00221916 -0.0027265 8.25092 -4.16768 -0.687616 17 2 H 18.3063 14.6764 23.4969 0.00233867 -0.00896072 -0.00486966 3.58716 0.67401 -3.88811 18 2 H 17.5356 14.4988 22.0682 -0.00579783 0.00148666 -0.00170039 -3.18093 0.437371 0.0430482 19 1 O 14.2868 22.6362 23.1172 -0.00598871 -0.00233636 -0.00561138 -1.57017 6.98817 -2.76911 20 2 H 14.7755 21.9807 23.6929 -0.0186135 -0.00335276 0.00389892 0.672636 -1.30812 -3.81104 21 2 H 14.1892 22.262 22.195 -0.000354112 -0.00767298 -0.00400991 -3.25157 3.18098 -0.825488 22 1 O 16.6345 1.71825 22.3035 -0.00397938 0.00515577 -0.00379403 7.38631 2.3783 -9.34521 23 2 H 16.3658 1.98089 21.3767 0.00554091 0.0333103 0.00146627 -1.39329 0.460553 2.36903 24 2 H 17.6139 1.51736 22.3223 -0.0016451 0.0173401 0.00301549 -0.268089 -1.20407 -0.620248 25 1 O 1.18093 3.62776 0.0896155 -0.00222329 0.00596518 0.00258591 -2.79494 6.65735 1.62732 26 2 H 0.46998 3.21184 24.4932 0.0147685 -0.000585418 -0.0137988 4.62538 -1.74899 -1.83143 27 2 H 1.25385 4.60112 24.8428 0.00283988 0.00385007 -0.00499717 0.735705 -0.0929749 -1.07459 28 1 O 6.24543 14.0238 3.90908 0.00168173 1.73513e-05 -0.00304856 3.84897 8.04571 -1.5422 29 2 H 7.01513 13.9439 3.27566 -0.00749644 0.0131369 -0.0158001 -1.77304 -1.71488 -0.727241 30 2 H 5.83655 14.9325 3.82377 -0.0344363 -0.0177513 -0.0182442 -2.01388 -5.52462 -1.61253 31 1 O 8.77272 1.2097 21.6161 0.00628051 -0.0101186 0.00172973 5.39926 7.75951 -12.1946 32 2 H 9.11604 1.34758 20.687 0.0136251 0.018394 0.00864928 -6.01895 -7.87092 -2.01258 33 2 H 7.78424 1.36038 21.6319 0.00907814 0.00796942 0.00231206 0.945359 -1.57076 7.36694 34 1 O 7.97625 8.75099 6.21265 -0.00504309 0.0051415 -0.00245696 -3.19229 -1.597 7.04303 35 2 H 8.71453 9.40453 6.04567 -0.0128649 0.0112639 -0.0128172 -1.28407 -0.140018 -1.7369 36 2 H 7.22973 9.20786 6.69641 0.0110523 -0.00881524 0.0355965 1.6857 0.734628 -6.84367 37 1 O 7.44476 9.05377 23.8829 0.00714613 -0.00232524 0.00591339 -0.922485 -2.49725 2.46891 38 2 H 6.95973 9.16373 24.7505 0.0133659 -0.0204478 0.0116162 0.300497 -6.61876 0.101375 39 2 H 8.42776 8.99219 24.0561 0.00760871 -0.0154469 -0.00163124 -0.317186 -1.42068 -1.81049 40 1 O 17.2712 0.446471 15.4661 -0.00126524 -0.00421006 0.00236318 1.40303 7.94191 1.60616 41 2 H 17.6508 0.358217 14.5451 -0.00957173 0.00812686 -0.00222223 0.516778 -5.84817 1.4857 42 2 H 18.0168 0.491168 16.131 0.00469452 -0.013235 -0.00377254 -0.524661 -1.5967 0.422393 43 1 O 19.8534 1.79984 2.87058 0.00449986 0.00282181 0.00135844 1.65027 -2.32359 8.70509 44 2 H 18.9982 2.14734 2.48601 0.0130371 0.00639342 -0.0142435 3.15706 -1.10432 -5.12685 45 2 H 19.8452 0.800011 2.85204 0.00067762 0.00289416 0.00112295 0.252023 -0.185254 2.57982 46 1 O 23.8442 1.0918 6.02954 -0.00335845 -0.0070694 0.0045833 -4.16681 11.9536 24.1456 47 2 H 23.7043 0.918262 5.05466 0.0251514 0.0163198 -0.00363387 5.73337 -5.63177 5.29821 48 2 H 23.0673 1.60734 6.39113 -0.00670909 -0.00256715 -0.00918643 -2.41607 0.599053 -4.27122 49 1 O 22.2894 8.79479 12.4455 -0.000510699 0.0031147 -0.00044578 14.1233 1.85748 -13.46 50 2 H 22.2866 7.82142 12.2161 -0.00220878 -0.000962064 0.0171467 -2.9388 -0.519019 5.23058 51 2 H 21.3585 9.08884 12.6624 -9.40949e-05 0.00887233 -0.00659252 3.82543 2.15585 8.3088 52 1 O 2.45656 4.06342 22.0969 0.000262689 0.00401675 0.00126985 1.18044 -1.6362 6.88713 53 2 H 1.93417 3.27661 22.4257 -0.018485 0.0155062 -0.00112023 1.5355 -0.00662741 -0.490517 54 2 H 2.88978 3.83508 21.225 0.00416279 -0.00751921 0.00626863 -0.307955 0.668387 0.479769 55 1 O 5.20081 9.21159 4.1235 0.00437322 0.002945 -0.00416573 -2.38043 8.09091 9.04723 56 2 H 6.07677 9.67032 4.27288 0.0109574 -0.0117271 0.00207247 -1.23998 1.46254 -0.525819 57 2 H 4.84263 9.46183 3.22398 0.0208342 -0.000620368 -0.0116752 -1.45384 -1.99339 1.26487 58 1 O 11.3349 10.4942 8.59907 -0.00212706 -0.00254089 -0.0108936 1.55199 -4.35159 -1.96377 59 2 H 11.3181 9.92047 9.41797 0.0271319 0.0112618 -0.000638339 -7.31606 6.51365 1.12151 60 2 H 10.6582 10.1593 7.94343 -0.0129839 -0.024481 0.0115704 0.237782 2.98668 2.07016 61 1 O 6.32295 13.9145 20.2933 -0.00262533 0.00112188 -0.00230175 0.79441 -0.763509 -0.959613 62 2 H 6.46868 13.6698 21.2519 0.00662364 0.0102238 -0.00142884 -0.705691 3.42429 0.55141 63 2 H 6.60662 13.1545 19.7085 0.0230302 0.00846743 0.000697526 3.37237 2.04086 1.74941 64 1 O 19.8977 23.9597 3.33196 -0.00729635 0.000299931 -0.00329369 13.4257 10.6362 5.73455 65 2 H 19.9356 23.9615 4.33127 0.00717211 -0.00794007 -0.00386155 -1.60465 -1.51425 -0.176061 66 2 H 19.0763 23.4753 3.0305 -0.00697688 -0.0049966 0.00444955 2.26131 0.830682 -3.16267 67 1 O 20.8534 8.42537 0.0296234 0.00375931 0.00293563 0.00494385 2.44713 4.93656 -8.06331 68 2 H 20.9861 8.78913 0.951643 -0.00950438 0.00703124 0.00520764 3.53989 0.26119 -1.44208 69 2 H 19.8934 8.5242 24.738 0.00221339 -0.0227746 0.00116677 -0.543555 -6.02054 5.77919 70 1 O 4.48346 5.25257 2.63237 0.00171209 0.00153552 0.00275796 -1.37635 -4.36392 5.62544 71 2 H 3.7432 5.91409 2.51209 0.00960643 0.010612 0.00440289 0.510003 -0.352755 -1.08865 72 2 H 4.31389 4.45394 2.05487 -0.00317912 0.00891896 -0.00594348 3.38275 1.69256 -2.79935 73 1 O 24.0019 8.82807 2.44364 0.00554353 0.00173929 0.00388991 6.04754 -2.12332 4.84677 74 2 H 24.4517 7.93507 2.42724 -0.015275 -0.00859222 -0.00137782 -3.62765 -0.712255 3.2564 75 2 H 24.196 9.28314 3.31272 -0.00303755 -0.0177239 0.0159703 -1.46816 2.41938 -2.23822 76 1 O 10.2862 14.2819 13.822 0.00575928 -0.00229842 -3.95726e-05 -1.75891 -1.32558 -2.98977 77 2 H 9.67802 14.4308 13.0422 0.00275458 -0.0188034 -0.000825331 2.81753 5.12221 -0.647935 78 2 H 9.86655 14.6573 14.6484 0.000743248 -0.00119329 -0.0031317 2.47253 4.23344 -0.902019 79 1 O 17.2222 9.97352 6.25299 0.000133174 0.00474632 -0.00790629 2.4488 -6.2804 4.07016 80 2 H 17.2906 10.314 7.19079 -0.0385188 -0.00912284 -9.61593e-05 -1.46301 -0.362563 -4.09068 81 2 H 17.4701 9.00496 6.23107 -0.00676019 0.00308257 -0.0106918 0.86852 -0.0777933 -0.953023 82 1 O 9.77113 14.1514 23.8699 0.00447248 0.00353405 -0.000276102 1.37814 9.78485 -5.09112 83 2 H 9.5227 14.6941 23.0676 -0.00703981 -0.0131522 -0.00794624 -0.198604 -1.02638 0.0227225 84 2 H 10.2467 14.7319 24.5308 0.000330623 0.0208226 -0.0125479 -2.69989 1.53001 -0.766201 85 1 O 9.79167 10.7341 5.90601 0.00107513 -0.00109395 0.00200427 6.33737 -5.09722 6.30166 86 2 H 10.736 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21.9963 23.5563 13.8706 -0.00320473 -0.000634954 0.0105708 0.407696 -3.56997 0.947674 1474 1 O 10.9653 17.3086 4.68372 -0.00477315 0.000819857 0.00502389 0.476391 -5.31338 1.15722 1475 2 H 11.1682 16.4435 5.14253 0.0275038 0.00407414 -0.00321557 0.798018 2.09314 -1.49557 1476 2 H 10.0561 17.2613 4.27006 -0.00665885 -0.0259623 0.0123266 0.41335 0.29437 3.58403 1477 1 O 9.30151 16.3232 21.7262 -0.00484428 0.00355761 0.00670627 -0.99021 -10.3517 2.35435 1478 2 H 10.2074 16.307 21.3028 -0.00527735 0.0132747 0.00552119 -0.41128 4.81577 -0.338362 1479 2 H 8.60133 16.223 21.0193 -0.00490231 0.00238762 0.00698048 -0.21593 3.2859 -0.300951 1480 1 O 11.7135 9.32352 22.0758 -0.00156811 -0.00563323 -0.00342856 -9.5784 1.75899 10.9247 1481 2 H 10.8591 9.74996 21.7789 -0.00128765 -0.00622124 -0.00494863 3.696 3.92049 -6.2813 1482 2 H 12.1916 9.93726 22.7042 0.000355923 -0.00230352 -0.00820697 0.319733 0.787318 -0.762698 1483 1 O 10.1292 8.72887 24.3918 0.000989688 -0.00595912 -0.00620194 -8.55758 3.14587 -7.91184 1484 2 H 10.7021 8.70074 0.240247 0.00169592 -0.000859954 -0.00656309 -1.34601 -1.84332 -0.0396035 1485 2 H 10.7094 8.81879 23.5822 -0.000174814 -0.00310934 -0.0066748 0.291897 -0.106493 0.0480995 1486 1 O 20.8856 22.0139 21.6918 0.00522026 0.00375981 0.00461662 2.54283 -1.3421 -3.3088 1487 2 H 20.3539 21.3772 22.2504 0.00352422 0.00203761 0.000976267 -1.85864 2.91379 1.2664 1488 2 H 20.3894 22.2095 20.8459 0.0126937 -0.00185839 -0.00102855 -0.448033 2.16265 0.966304 1489 1 O 4.0846 21.6163 18.9744 -0.00117033 -0.000231358 -0.000814479 13.8059 -1.64854 -1.02779 1490 2 H 4.65388 21.0303 18.3977 -0.0143503 -0.0140553 0.000300352 -0.850766 -1.42082 1.04311 1491 2 H 4.20464 21.3582 19.9331 0.00670246 0.0106963 0.00110677 -0.301782 -0.781767 -0.528603 1492 1 O 1.82651 24.7901 0.222608 0.00518331 -0.000647188 0.00464898 -4.64362 -8.62527 6.8609 1493 2 H 2.39091 0.0389328 1.0184 -0.00453738 -0.00903403 0.0138179 -0.875147 2.17012 -0.613025 1494 2 H 0.86108 24.9048 0.456797 0.003721 0.0270585 -0.0152164 2.64082 2.89832 -0.996886 1495 1 O 12.3259 16.4802 15.6919 -0.00197497 0.00594343 -0.000496862 -6.2289 1.27152 1.09458 1496 2 H 12.2132 16.9556 14.8194 -0.00844144 -0.00444985 -0.0052768 -1.70682 -1.3803 -0.120755 1497 2 H 12.47 17.15 16.4203 -0.00543446 0.0150035 -0.00819229 8.95976 0.457669 -2.59912 1498 1 O 3.77478 16.8426 18.5623 -0.00087222 -0.00534591 0.0061954 -0.966754 12.7314 3.88979 1499 2 H 3.19842 17.5861 18.9015 0.00464669 -0.000722009 0.00532848 -0.760337 1.42055 -2.56675 1500 2 H 4.4804 17.216 17.96 0.0247174 -0.00691989 0.035178 -5.6275 -4.42995 -3.58124 1501 1 O 10.8618 4.3838 16.0286 -0.000538251 0.0011643 0.00302831 2.41538 10.7404 6.63707 1502 2 H 10.211 4.0628 16.7167 -0.00106007 -0.00996861 -0.00273999 -1.00002 -5.25308 -3.94546 1503 2 H 10.5721 5.27804 15.6873 -0.0259791 -0.014853 -0.0171611 -1.48129 -3.61111 -0.270919 1504 1 O 9.63545 18.621 19.1708 -0.00134422 -0.000634124 0.000262154 -2.65799 1.70655 7.32407 1505 2 H 10.3556 17.9831 19.4437 0.00247175 -0.00120933 -0.0112989 1.22265 1.77373 -0.494268 1506 2 H 8.74252 18.1873 19.2917 0.000639622 -0.00291614 0.00644208 1.23545 -3.69418 -3.48962 1507 1 O 18.172 8.54212 0.0619957 -0.00581507 -0.00195334 0.00251918 -3.55388 3.99081 -3.60216 1508 2 H 17.6894 7.6747 0.183237 -0.0136021 0.00161542 -0.00334117 -5.55746 3.50109 -0.0878752 1509 2 H 17.744 9.06111 24.2928 0.0246672 -0.0114046 -0.0216477 6.25193 0.644378 1.47868 1510 1 O 19.9975 14.2553 24.102 0.00366529 -0.00517972 -0.00511562 -4.49129 5.72254 6.40879 1511 2 H 20.6158 13.837 24.7675 0.0100706 -0.00972953 -0.014001 0.260864 -5.00816 -3.93803 1512 2 H 20.5042 14.9117 23.5429 -0.0041276 0.00668032 0.00176363 2.50782 -6.54514 -4.15345 1513 1 O 23.3711 23.757 15.4282 -0.00255062 0.00665685 -0.00280348 -2.88828 0.724086 -13.8462 1514 2 H 24.0575 24.4283 15.1487 -0.00560432 0.00765866 -0.00778218 -0.147013 2.13663 4.42204 1515 2 H 23.0058 24.0073 16.3249 -0.00283186 0.0110365 -0.0041714 2.44029 -9.09443 2.71858 1516 1 O 12.1576 21.2229 20.8367 -0.00816103 0.00265837 0.00431627 -8.33197 6.56046 -1.08199 1517 2 H 13.0972 20.8819 20.8063 -0.0126218 -0.00878239 -0.00310062 -4.89309 -10.4003 1.83954 1518 2 H 11.9671 21.7494 20.0081 -0.014653 -0.0117052 -0.00329352 6.03982 3.08484 0.973462 1519 1 O 24.0137 0.264767 3.65861 0.00223609 0.0057185 -0.00614977 4.96859 -2.02854 -13.743 1520 2 H 23.5255 0.792187 2.96322 0.0152459 0.0277323 0.00144511 -1.64241 -2.83535 0.869294 1521 2 H 23.8876 24.2587 3.48557 -0.00570993 0.0112735 -0.0315542 4.41092 1.03379 -0.310186 1522 1 O 11.26 16.901 0.463558 -0.00229399 -0.00285797 0.00436608 1.35608 -10.7371 -4.58691 1523 2 H 10.5755 17.2901 1.08016 -0.0168876 0.0128649 -0.0217783 4.44882 -1.71007 0.792508 1524 2 H 12.0169 17.5457 0.356462 -0.00534865 -0.000625697 -0.00343887 2.27945 -3.80341 -2.22807 1525 1 O 1.90001 22.7411 18.2448 0.00256235 0.00355097 0.00512596 -9.68017 14.5737 -5.10482 1526 2 H 1.8882 23.611 18.7379 -0.000783453 0.0124116 -0.0106337 -1.33047 -1.6449 2.60048 1527 2 H 2.7846 22.2942 18.3784 0.0123539 0.0198915 -0.005036 -5.30468 -4.47266 4.53336 1528 1 O 19.5419 16.267 1.00194 0.00274894 -0.00571675 0.00305603 3.98729 -8.85272 12.7784 1529 2 H 19.8256 15.9985 1.92254 0.00344806 -0.0304979 -0.00445604 3.22469 -4.69875 -3.04061 1530 2 H 19.2053 15.4643 0.509531 0.00723513 0.00667074 -0.0200602 4.97558 2.33408 -3.73669 1531 1 O 19.8473 0.863369 21.9962 0.00701306 -0.000123515 0.001054 -6.58623 14.2318 6.13474 1532 2 H 20.6387 0.466771 22.4615 0.00374564 0.00213367 0.00847477 -1.89663 -6.33332 -3.56181 1533 2 H 20.1313 1.23225 21.1111 0.0114739 -0.0122151 -0.0025028 -1.48641 -2.5141 -0.930938 1534 1 O 17.9081 16.8722 20.7145 -0.00212607 0.00320311 -0.00805413 5.44032 3.84591 5.07213 1535 2 H 18.1826 16.2775 21.4701 0.00655333 0.0135675 -0.00308989 -2.75891 -0.40514 0.321514 1536 2 H 17.918 16.3521 19.8604 0.0164012 -0.000904367 -0.0053239 -6.14352 0.134455 1.31066 ITEM: TIMESTEP 50052 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.068346 24.9027 -0.068346 24.9027 -0.068346 24.9027 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2884 23.1731 20.9439 -0.00208623 -0.00364113 0.00399324 11.7482 5.85945 -1.14153 2 2 H 18.1647 23.2247 20.465 -0.00604062 0.0238633 -0.000262891 0.604807 -1.95157 3.32764 3 2 H 17.4481 23.1623 21.9311 0.00381412 -0.0138152 0.0028956 -1.18871 -5.13525 -0.124742 4 1 O 2.1757 19.1415 19.4679 -0.000184576 0.00322278 -0.00176359 14.4555 1.02282 1.35361 5 2 H 2.34976 19.4893 18.5466 -0.0173084 -0.00205356 -0.00693585 -6.95446 -0.271937 -0.653242 6 2 H 2.16581 19.9035 20.1155 -0.0131919 0.00965327 -0.00958135 -3.76982 -0.36287 -0.437714 7 1 O 4.17968 3.07151 0.884732 0.000443244 -0.0040928 0.00196933 -4.02204 -9.23492 4.82817 8 2 H 3.86159 2.15283 1.11897 -0.0144044 0.00982809 0.0362074 1.12425 3.65125 2.61436 9 2 H 3.45631 3.56052 0.397266 -0.00115755 -0.0013369 0.00714253 2.09441 -1.18663 -3.67917 10 1 O 6.77505 23.1336 -0.0365979 0.00074093 -0.00506474 -0.00194418 -15.5139 2.06072 -12.6457 11 2 H 6.98899 22.2686 0.417211 0.0213075 -0.00355992 -0.00884237 2.47802 4.14542 2.79498 12 2 H 7.20042 23.1494 24.0296 0.00131556 0.0128016 -0.00132205 8.64365 3.59866 4.61056 13 1 O 7.60255 2.53403 4.34087 -0.00500265 0.00114965 -2.39487e-05 -7.35052 4.23396 -0.595478 14 2 H 8.34758 2.13485 3.80645 -0.00252508 0.0083537 -0.00190889 4.31402 0.92464 6.34816 15 2 H 7.44967 1.98425 5.16209 -3.56222e-05 -0.00239397 -0.00149061 -4.88958 1.98976 0.220852 16 1 O 17.5786 15.0303 22.9132 0.00624647 0.00210347 -0.00274472 7.03702 -4.68493 -0.699409 17 2 H 18.3095 14.6676 23.4913 0.00384761 -0.0086302 -0.00648149 3.683 0.919875 -3.87741 18 2 H 17.5292 14.5004 22.0666 -0.00701861 0.00171496 -0.00169156 -2.70028 0.662416 -0.000214792 19 1 O 14.2809 22.6341 23.1117 -0.00603343 -0.00216569 -0.00568037 -1.83559 6.06973 -2.49426 20 2 H 14.7571 21.9772 23.6962 -0.0181768 -0.00386249 0.00228674 1.43379 -1.14741 -3.95748 21 2 H 14.1882 22.2551 22.1909 -0.00164834 -0.00632677 -0.00439144 -2.98432 3.30657 -1.01227 22 1 O 16.6306 1.72329 22.2997 -0.00378652 0.00522873 -0.0040276 7.37218 3.18994 -8.50931 23 2 H 16.3711 2.01415 21.3788 0.0049141 0.0334063 0.0024422 -1.62768 -0.00268037 2.3331 24 2 H 17.6123 1.53431 22.3253 -0.00176149 0.0167425 0.00268356 -0.292456 -1.6776 -0.979532 25 1 O 1.17852 3.6337 0.0920568 -0.00229501 0.00612738 0.00261211 -2.68462 5.73391 0.369759 26 2 H 0.485548 3.21077 24.4792 0.0165426 -0.00122686 -0.014343 3.92019 -1.34156 -0.788769 27 2 H 1.25669 4.60485 24.8378 0.00313319 0.00382328 -0.00532963 0.677145 -0.0366773 -0.526586 28 1 O 6.24707 14.024 3.9059 0.00175192 0.000226993 -0.00310923 1.51551 7.9872 -3.09036 29 2 H 7.00719 13.9567 3.25958 -0.00815068 0.0123452 -0.0159897 -1.3782 -2.10185 -0.183855 30 2 H 5.80161 14.9136 3.80507 -0.0349107 -0.0199427 -0.0186203 -0.266613 -5.03168 -0.197032 31 1 O 8.77903 1.19953 21.6178 0.0064154 -0.00990235 0.00142912 4.90164 8.80307 -10.7994 32 2 H 9.12838 1.36419 20.6953 0.0110945 0.0150562 0.00762049 -6.17655 -8.21406 -2.94567 33 2 H 7.79345 1.36788 21.6359 0.00942318 0.00718998 0.00523644 0.715805 -2.18597 6.72321 34 1 O 7.97111 8.75606 6.2102 -0.00511426 0.0050881 -0.00227637 -2.23879 -2.49931 6.7738 35 2 H 8.70135 9.41573 6.03241 -0.0133849 0.0111846 -0.0134706 -1.21957 -0.243453 -1.4093 36 2 H 7.24106 9.19915 6.73051 0.0116024 -0.00838365 0.0327151 0.963417 1.34621 -7.04497 37 1 O 7.45183 9.05137 23.889 0.00711961 -0.00239845 0.00598753 -1.12257 -3.0961 3.18732 38 2 H 6.97309 9.14186 24.7623 0.013475 -0.0230846 0.0115617 0.222782 -6.08316 -0.365524 39 2 H 8.43525 8.9764 24.0542 0.00747455 -0.0158902 -0.00240998 -0.330365 -0.713015 -1.94146 40 1 O 17.27 0.442204 15.4685 -0.00123464 -0.00400172 0.00240385 0.940232 8.00155 1.49939 41 2 H 17.6414 0.364968 14.5432 -0.00931484 0.00562752 -0.00163646 0.722386 -6.19555 1.33706 42 2 H 18.0214 0.477441 16.1274 0.00443879 -0.013793 -0.00357825 -0.708197 -1.08986 0.514296 43 1 O 19.858 1.80248 2.87193 0.00453739 0.00275735 0.00157396 1.20912 -2.61236 7.77424 44 2 H 19.012 2.15336 2.47057 0.0143215 0.00588959 -0.0162021 3.02974 -1.32423 -4.30813 45 2 H 19.8461 0.80271 2.85357 0.000756646 0.00281202 0.00224619 0.128648 -0.210955 2.83211 46 1 O 23.8409 1.08473 6.03435 -0.00346057 -0.00676581 0.00519514 -3.63533 11.281 22.6354 47 2 H 23.7308 0.933258 5.05203 0.0272376 0.0138114 -0.0014036 4.31486 -6.45707 5.4484 48 2 H 23.0602 1.60475 6.38097 -0.00758605 -0.00230674 -0.0109043 -1.80841 0.65601 -4.00447 49 1 O 22.2892 8.79788 12.4448 -0.000147312 0.00315358 -0.00079195 13.6689 1.10907 -13.0133 50 2 H 22.2839 7.82028 12.2344 -0.00332661 -0.00108601 0.0192034 -2.4469 -0.0780582 4.67697 51 2 H 21.3594 9.09812 12.6575 0.00146137 0.00974329 -0.00315943 3.66923 2.0394 8.23373 52 1 O 2.45671 4.0673 22.0984 0.000296322 0.00397293 0.00144967 1.39109 -1.72421 6.86251 53 2 H 1.91586 3.292 22.4246 -0.0178291 0.0154571 -0.00135656 1.62784 -0.232078 -0.64801 54 2 H 2.89375 3.82759 21.2315 0.00399979 -0.00716255 0.00641679 -0.478006 1.05117 0.233168 55 1 O 5.20506 9.2146 4.11934 0.00431361 0.00314176 -0.00392957 -2.18845 6.95009 9.02294 56 2 H 6.08739 9.65886 4.27473 0.0103964 -0.0110151 0.00191352 -1.46491 1.97001 -0.240332 57 2 H 4.86306 9.46076 3.21244 0.0201547 -0.00132524 -0.0110979 -1.82338 -1.40281 1.5186 58 1 O 11.3328 10.4916 8.58809 -0.00206885 -0.00266713 -0.0109315 2.90505 -5.29659 -0.909673 59 2 H 11.3437 9.93305 9.41752 0.0238864 0.0139123 -0.000109231 -8.32551 6.25553 1.42798 60 2 H 10.6452 10.1354 7.95537 -0.012841 -0.0231352 0.0123174 0.45253 3.50151 1.52729 61 1 O 6.32025 13.9156 20.291 -0.0025898 0.00109859 -0.00232173 1.92942 -1.02086 -0.563424 62 2 H 6.47507 13.6808 21.2507 0.00625763 0.0116349 -0.0011989 -1.05886 3.37309 0.556733 63 2 H 6.63027 13.1634 19.7096 0.0242562 0.0093062 0.00144234 2.53121 1.99932 1.83922 64 1 O 19.8906 23.9603 3.32862 -0.00693786 0.000581621 -0.00312913 14.008 10.9061 6.85793 65 2 H 19.9426 23.9534 4.32726 0.00642247 -0.00849962 -0.00390314 -2.0084 -1.18063 -0.0237701 66 2 H 19.0699 23.4707 3.03417 -0.00601948 -0.00466695 0.0030957 2.35276 0.758402 -3.36125 67 1 O 20.8573 8.42832 0.0342952 0.00380361 0.00305051 0.00472058 0.932 3.84205 -9.02335 68 2 H 20.9775 8.79617 0.956397 -0.00790551 0.00712422 0.00460907 4.16532 0.185797 -1.44274 69 2 H 19.8956 8.50012 24.7406 0.00206683 -0.0250158 0.00360354 -0.162939 -4.77497 5.9617 70 1 O 4.48504 5.25395 2.63507 0.00167587 0.00142941 0.00289862 -1.39768 -3.75467 5.12588 71 2 H 3.7528 5.92455 2.51613 0.0097972 0.0104476 0.00392786 0.40781 -0.440771 -1.20083 72 2 H 4.31131 4.4631 2.04821 -0.00174579 0.00957832 -0.00702296 3.52387 1.48311 -2.40103 73 1 O 24.0077 8.82973 2.44746 0.00568169 0.00166804 0.00402302 4.50528 -3.32942 5.32452 74 2 H 24.4359 7.92627 2.4264 -0.0166572 -0.00878548 -6.97527e-05 -3.03008 -0.217641 3.04644 75 2 H 24.1928 9.26587 3.32811 -0.00352212 -0.0165638 0.014982 -0.866195 3.17315 -2.52622 76 1 O 10.2919 14.2796 13.8219 0.00571562 -0.00233964 -0.000113978 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-0.000454288 -9.02655 13.0946 -2.80161 1454 2 H 6.72289 7.96272 2.4433 0.00396682 0.00751169 -0.000539316 1.19366 -4.17764 -4.12131 1455 2 H 7.28833 9.33652 1.76533 0.00166158 0.0079784 -0.00143543 5.27313 -3.92335 -0.329221 1456 1 O 16.6834 13.9586 20.457 0.00097331 -0.00225203 0.00333085 -7.54869 -12.5725 -3.46402 1457 2 H 16.7603 13.0131 20.1406 -0.0217267 0.0040285 -0.0209232 0.940881 1.69653 1.27294 1458 2 H 15.8729 14.0518 21.0353 -0.00357169 0.0051566 -0.00427602 -0.368181 1.10662 -0.862846 1459 1 O 20.7835 14.1417 16.7164 0.000787132 -0.00536946 -0.00503928 5.6905 -10.4 1.75384 1460 2 H 20.5737 13.8021 17.6332 -0.0137282 0.0115475 -0.00215916 -3.92224 6.42999 0.46474 1461 2 H 21.706 14.5278 16.7069 0.00683375 -0.0197487 -0.00145775 -2.1742 3.98991 4.2276 1462 1 O 13.9727 8.66675 1.65458 -0.000661183 0.0041341 0.00224975 -2.49534 -13.2406 -10.3476 1463 2 H 14.0813 9.42465 2.29787 0.0142144 -0.00448017 0.00986532 -1.13171 -0.0413961 -2.6858 1464 2 H 14.8737 8.33445 1.37578 -0.00715209 0.00507497 -0.0197193 -0.586742 4.12576 -3.53647 1465 1 O 23.5314 8.94529 20.1386 0.00464928 0.00254237 0.00114984 -1.17764 -0.911935 8.01606 1466 2 H 22.7295 9.07046 20.7228 0.0250554 0.0279044 0.0237359 1.18831 -2.31197 -3.69051 1467 2 H 23.9968 8.09623 20.3887 0.00225369 0.00345976 0.00865135 0.84049 -0.143479 -1.94148 1468 1 O 3.52519 0.411474 2.26137 0.00457705 0.00144828 0.00324563 -3.12429 2.03911 -5.97755 1469 2 H 3.19706 0.518184 3.19997 -0.00647311 -0.00991816 0.000637326 -4.14375 -1.40429 -2.20563 1470 2 H 4.38277 24.8682 2.26452 0.00915126 0.0091585 0.00787652 0.580265 1.85089 3.21818 1471 1 O 21.5682 23.2766 13.0201 0.00193889 0.00552421 0.00604667 3.81314 8.57579 -2.65947 1472 2 H 22.1918 23.4705 12.2627 0.01019 0.00331162 0.0123077 1.75569 -0.789116 1.04605 1473 2 H 21.9933 23.555 13.8814 -0.0030518 -0.00204765 0.0109247 0.329665 -3.2367 0.756011 1474 1 O 10.9606 17.3094 4.68865 -0.00474387 0.000676583 0.00505284 1.77438 -5.64581 1.04552 1475 2 H 11.1959 16.4481 5.1389 0.0276264 0.00491407 -0.00381394 -0.211377 1.95329 -1.38704 1476 2 H 10.0495 17.2354 4.28302 -0.00647762 -0.0256866 0.0138048 0.460857 1.03809 3.53629 1477 1 O 9.29661 16.3267 21.7331 -0.0048704 0.00328101 0.0067621 -0.99585 -10.8102 1.89989 1478 2 H 10.202 16.3213 21.3084 -0.00548054 0.0152733 0.00539301 -0.566956 4.81203 -0.280089 1479 2 H 8.59633 16.2262 21.0263 -0.0050213 0.00377831 0.00687192 -0.356669 3.41447 -0.223102 1480 1 O 11.7118 9.31787 22.0727 -0.00181697 -0.00556685 -0.00313286 -9.44995 3.33099 11.698 1481 2 H 10.8586 9.74451 21.7728 0.000219756 -0.00468315 -0.00756869 3.56731 3.49139 -6.34218 1482 2 H 12.192 9.93509 22.696 0.000419118 -0.00194374 -0.00848134 -0.0152974 0.946545 -0.558091 1483 1 O 10.1301 8.7229 24.3856 0.000766373 -0.00588213 -0.00640957 -8.52334 2.75641 -7.95278 1484 2 H 10.7035 8.69945 0.233511 0.00113711 -0.00161349 -0.00657098 -1.34673 -1.78732 0.00253564 1485 2 H 10.7093 8.81561 23.5757 -4.4437e-05 -0.00314117 -0.00664947 0.336319 -0.0464158 0.0749382 1486 1 O 20.8909 22.0178 21.6965 0.00527965 0.0037121 0.00453237 1.98684 -2.31505 -3.1451 1487 2 H 20.3572 21.38 22.2518 0.0027175 0.00320879 0.00145286 -2.0289 2.729 1.02984 1488 2 H 20.4021 22.2083 20.8452 0.0124768 -0.000902083 -0.000613353 -0.598453 2.44537 1.03437 1489 1 O 4.08349 21.6161 18.9737 -0.000794336 -0.000273396 -0.000842969 14.9524 -1.56595 -1.14912 1490 2 H 4.63924 21.0161 18.3983 -0.0147594 -0.014681 0.000750424 -1.11817 -1.59207 1.12542 1491 2 H 4.21117 21.3688 19.9342 0.00650024 0.0103113 0.000895195 -0.673521 -1.07475 -0.490989 1492 1 O 1.83149 24.7895 0.227182 0.00504838 -0.000863812 0.00482726 -5.68813 -7.94014 6.76297 1493 2 H 2.38606 0.0301824 1.03194 -0.00482178 -0.00807814 0.0135091 -0.494515 2.43695 -0.876591 1494 2 H 0.865193 24.9326 0.441213 0.00486375 0.0280466 -0.0155259 2.86469 1.85861 -0.492063 1495 1 O 12.3239 16.4862 15.6915 -0.00215072 0.00596825 -0.000472423 -7.20785 0.612956 0.775631 1496 2 H 12.2044 16.951 14.8141 -0.00901242 -0.00493547 -0.00528626 -1.04308 -0.958895 0.0759168 1497 2 H 12.4664 17.1652 16.4117 -0.00170942 0.015117 -0.0092222 8.98933 0.0867046 -2.36204 1498 1 O 3.77378 16.8375 18.5686 -0.000896575 -0.00501736 0.00631281 -0.893852 12.4078 5.07488 1499 2 H 3.20279 17.5857 18.9064 0.00435272 -9.24192e-05 0.00420882 -0.656761 1.6131 -2.82887 1500 2 H 4.50384 17.2083 17.9945 0.0223264 -0.00865863 0.0334387 -5.8966 -3.94676 -4.80448 1501 1 O 10.8613 4.385 16.0318 -0.000494745 0.00144787 0.00318996 0.913047 10.9436 5.71802 1502 2 H 10.2097 4.05163 16.7132 -0.00129774 -0.012174 -0.00430801 -0.144999 -5.37166 -3.60929 1503 2 H 10.5458 5.26234 15.6702 -0.0264136 -0.0162981 -0.0171413 -0.608375 -3.34947 0.368851 1504 1 O 9.63403 18.6205 19.1712 -0.00141124 -0.000590847 0.000457283 -2.46416 1.60468 7.59834 1505 2 H 10.3583 17.9823 19.4324 0.00297704 -0.000467027 -0.0115066 1.21162 1.8031 -0.504529 1506 2 H 8.74337 18.1837 19.2975 0.00113823 -0.00443827 0.00496113 1.16689 -3.63945 -3.647 1507 1 O 18.1662 8.54017 0.0643015 -0.00588977 -0.0018584 0.00241503 -2.14549 3.27414 -4.36877 1508 2 H 17.6747 7.67697 0.179713 -0.0159805 0.00315643 -0.00337653 -5.90033 3.92368 -0.0820011 1509 2 H 17.77 9.04979 24.2716 0.0270925 -0.0111173 -0.0208116 5.43053 0.741658 2.55304 1510 1 O 20.0012 14.2502 24.0971 0.00354767 -0.00503269 -0.00493986 -4.51252 5.53429 7.04473 1511 2 H 20.626 13.8263 24.7528 0.0101245 -0.0117588 -0.0156123 -0.00225749 -4.76792 -3.82366 1512 2 H 20.5007 14.917 23.544 -0.00302076 0.00395301 -3.89008e-05 2.82587 -6.59678 -4.53191 1513 1 O 23.3686 23.7638 15.4253 -0.00262824 0.00666947 -0.00316587 -3.04192 0.224825 -13.8622 1514 2 H 24.0521 24.4366 15.1418 -0.0056617 0.00856034 -0.00592406 -0.128659 2.20677 4.53201 1515 2 H 23.0036 24.0166 16.3213 -0.00186984 0.00729367 -0.00305628 2.19544 -8.94127 2.65496 1516 1 O 12.1493 21.2258 20.8411 -0.00835883 0.00280561 0.00428935 -6.7763 4.69389 -0.986963 1517 2 H 13.0836 20.8711 20.8037 -0.0146573 -0.0129297 -0.00227363 -4.91258 -9.58139 2.14562 1518 2 H 11.9537 21.7384 20.0051 -0.0121838 -0.0103309 -0.00286292 5.85965 3.53895 1.10178 1519 1 O 24.0162 0.270295 3.65216 0.00238123 0.00568241 -0.00649745 6.12607 -0.74461 -12.8325 1520 2 H 23.5406 0.819175 2.96472 0.0144013 0.0264475 0.00177047 -2.4292 -3.3593 0.698162 1521 2 H 23.883 24.2703 3.45383 -0.00388335 0.0116483 -0.0314553 4.39086 0.770253 0.791274 1522 1 O 11.2577 16.8981 0.467703 -0.00226479 -0.00313338 0.00422103 0.882857 -10.319 -6.5162 1523 2 H 10.5595 17.3027 1.05839 -0.0148985 0.0120767 -0.0211102 5.13749 -2.08984 2.42979 1524 2 H 12.012 17.5444 0.352399 -0.00433079 -0.00226019 -0.0042133 2.62563 -4.07194 -1.50286 1525 1 O 1.90231 22.745 18.2499 0.00228756 0.00394088 0.00497368 -11.3409 15.2374 -6.55288 1526 2 H 1.887 23.6233 18.7278 -0.00123778 0.0117045 -0.00941905 -0.858489 -1.76362 3.25356 1527 2 H 2.79572 22.3133 18.3744 0.0101584 0.0179071 -0.00297918 -5.276 -5.09164 5.37774 1528 1 O 19.5448 16.2612 1.00501 0.00286229 -0.00595745 0.00337631 4.67483 -9.54214 11.7094 1529 2 H 19.8298 15.9671 1.91731 0.00469388 -0.032257 -0.00572552 2.77752 -3.77252 -3.07544 1530 2 H 19.2136 15.4715 0.488535 0.00924598 0.00768226 -0.0214643 4.7122 2.53871 -3.02595 1531 1 O 19.8543 0.863276 21.9975 0.00684116 0.000254911 0.00120988 -6.57674 14.7096 5.78439 1532 2 H 20.6422 0.467429 22.4693 0.00294479 -0.000559219 0.00699158 -1.96261 -6.64208 -3.58587 1533 2 H 20.1425 1.21936 21.1086 0.0108216 -0.0131975 -0.00285435 -1.65823 -2.21769 -0.762542 1534 1 O 17.9061 16.8756 20.7066 -0.0019817 0.00330899 -0.00791355 5.60533 4.24379 5.69816 1535 2 H 18.1887 16.2911 21.4672 0.00540088 0.0133229 -0.00297979 -2.79489 -0.775253 0.209453 1536 2 H 17.9332 16.3513 19.8555 0.0138 -0.000910386 -0.00481284 -6.39245 -0.163322 1.1526 ITEM: TIMESTEP 50053 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0682996 24.9027 -0.0682996 24.9027 -0.0682996 24.9027 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2864 23.1695 20.9479 -0.00177923 -0.00348294 0.00396231 11.7378 6.25139 -1.23841 2 2 H 18.1588 23.2482 20.4654 -0.00568649 0.0229542 0.00118344 1.10284 -2.43413 3.6412 3 2 H 17.4517 23.1473 21.9339 0.00328878 -0.0159192 0.00281686 -1.34338 -4.99957 -0.255337 4 1 O 2.17575 19.1447 19.4661 0.000175458 0.00325553 -0.00173806 13.0796 1.4704 0.60569 5 2 H 2.33104 19.4872 18.5395 -0.0200354 -0.00225667 -0.00712442 -6.18142 -0.706201 -0.253777 6 2 H 2.15187 19.913 20.1058 -0.0145877 0.0093867 -0.00967675 -2.9524 -0.923715 -0.0197337 7 1 O 4.18011 3.06733 0.886807 0.00034041 -0.00433051 0.00209588 -3.84408 -8.92913 4.84296 8 2 H 3.84745 2.16345 1.15577 -0.0138686 0.0113551 0.0371418 1.46041 3.70387 1.87948 9 2 H 3.45562 3.55897 0.403689 -0.000351778 -0.00187463 0.00563577 1.78825 -1.40398 -3.58239 10 1 O 6.77561 23.1285 -0.0386613 0.000348196 -0.00500355 -0.00228623 -14.524 2.63694 -13.5062 11 2 H 7.01083 22.2658 0.408993 0.0221188 -0.00179916 -0.00758039 1.42582 4.33916 3.2876 12 2 H 7.20355 23.1629 24.0292 0.00482566 0.0142488 0.000601007 8.26853 3.37156 4.65548 13 1 O 7.59747 2.53527 4.34087 -0.0051857 0.00125999 -4.21657e-05 -6.63059 4.20021 -0.79762 14 2 H 8.34597 2.14343 3.80589 -0.0007795 0.00868813 0.000701873 4.09719 0.684827 6.23157 15 2 H 7.44864 1.98231 5.16067 -0.00210391 -0.00159569 -0.00140992 -5.07591 1.85711 0.168235 16 1 O 17.5849 15.0324 22.9104 0.00641624 0.00197573 -0.0027653 5.92458 -5.09179 -0.864706 17 2 H 18.3141 14.6591 23.484 0.00537822 -0.00820324 -0.00807793 3.69096 1.1393 -3.81317 18 2 H 17.5216 14.5022 22.0649 -0.00803268 0.00201912 -0.00169525 -2.18416 0.802726 -0.017187 19 1 O 14.2748 22.632 23.1059 -0.0060842 -0.00201933 -0.00574293 -2.02579 5.13135 -2.26982 20 2 H 14.7392 21.973 23.6976 -0.0174386 -0.00431439 0.000621868 2.12749 -1.02908 -4.06478 21 2 H 14.1859 22.2495 22.1863 -0.00283321 -0.00493627 -0.00484261 -2.72431 3.39461 -1.16054 22 1 O 16.6269 1.7286 22.2955 -0.00359383 0.00532161 -0.00423881 7.37822 3.89445 -7.62903 23 2 H 16.3757 2.0476 21.3817 0.00419804 0.0333118 0.00339092 -1.82362 -0.460248 2.23747 24 2 H 17.6104 1.55074 22.3278 -0.00187785 0.0159669 0.00219313 -0.267806 -2.06315 -1.38408 25 1 O 1.17623 3.63993 0.0947195 -0.00236118 0.00626448 0.00260691 -2.36782 4.72862 -0.7768 26 2 H 0.502949 3.2093 24.4647 0.017995 -0.00169091 -0.0144637 3.07399 -0.894096 0.210494 27 2 H 1.26001 4.60869 24.8323 0.00339079 0.00382316 -0.00543703 0.563335 0.035201 0.0103469 28 1 O 6.24887 14.0243 3.90278 0.00176124 0.000426269 -0.00321026 -0.809159 7.252 -4.62518 29 2 H 6.99877 13.9686 3.24359 -0.0086272 0.0114244 -0.0159601 -0.915926 -2.33736 0.330155 30 2 H 5.76666 14.8926 3.78644 -0.0346468 -0.0218406 -0.0184149 1.54606 -4.10805 1.19104 31 1 O 8.78552 1.18979 21.619 0.00653667 -0.00966208 0.00116461 4.35008 9.60824 -9.43496 32 2 H 9.1382 1.37758 20.7023 0.00851236 0.0116031 0.00623638 -6.26714 -8.42735 -3.72504 33 2 H 7.80304 1.37466 21.6425 0.00968064 0.00617726 0.0078664 0.522524 -2.69521 5.94737 34 1 O 7.96598 8.76113 6.20804 -0.00516234 0.00501268 -0.00210571 -1.41931 -3.2871 6.28607 35 2 H 8.68772 9.42687 6.01867 -0.0138596 0.0110518 -0.0139705 -1.0648 -0.399199 -0.996318 36 2 H 7.25288 9.19106 6.76179 0.0118617 -0.00772386 0.0297934 0.282915 1.83469 -7.04001 37 1 O 7.45895 9.04894 23.895 0.00708783 -0.00248861 0.00607978 -1.33392 -3.7905 3.84609 38 2 H 6.98663 9.11752 24.7737 0.0135553 -0.0254765 0.0113172 0.161472 -5.43616 -0.815043 39 2 H 8.44267 8.96037 24.0514 0.00733998 -0.0160247 -0.00322778 -0.319761 0.0687403 -1.99835 40 1 O 17.2688 0.438351 15.4709 -0.0012165 -0.00379351 0.00244112 0.451593 7.93598 1.34174 41 2 H 17.6322 0.369354 14.5419 -0.00898641 0.00300628 -0.00111082 0.86218 -6.43552 1.19596 42 2 H 18.0257 0.463465 16.1239 0.00410678 -0.014131 -0.00334035 -0.892517 -0.535574 0.632801 43 1 O 19.8625 1.80525 2.87364 0.00456489 0.00268555 0.00176342 0.877791 -2.88881 6.7094 44 2 H 19.0269 2.15902 2.45351 0.0155323 0.00529159 -0.0177959 2.80097 -1.5584 -3.3677 45 2 H 19.8468 0.805522 2.85644 0.000774683 0.00272156 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-1.05133 -3.70474 1434 2 H 13.2674 15.4386 11.8552 -0.00542785 0.0142352 -0.000459184 -0.492292 -6.86786 3.81116 1435 1 O 6.16178 15.3202 24.2544 0.00238148 0.0030289 0.00442719 1.13124 8.19498 -1.82231 1436 2 H 6.96121 15.9178 24.3164 -0.0035003 0.00857676 0.0267301 -3.07883 2.67324 -1.51596 1437 2 H 5.3664 15.8559 23.9709 0.00181262 0.00166281 0.0034622 -2.66453 -2.62269 1.51702 1438 1 O 3.45542 12.213 18.0739 0.00023671 -0.00256501 -0.00396863 -1.16365 4.28061 -2.00658 1439 2 H 2.93244 12.6259 17.3282 -0.00357815 0.013123 0.00738854 1.93085 -1.33664 -1.21705 1440 2 H 3.56929 12.8798 18.8103 0.0148011 -0.0140094 0.00414986 -2.53635 0.588767 -1.31748 1441 1 O 24.5977 21.7957 23.2884 0.000602404 0.00364198 -0.0071413 -2.61331 -6.33227 3.48937 1442 2 H 0.520352 21.9792 23.698 0.00371431 -0.003051 -0.0109505 1.54348 1.26403 -4.56436 1443 2 H 23.8916 22.2934 23.7921 0.00172139 -0.0228411 0.0205493 2.96466 -3.34464 0.567419 1444 1 O 2.9876 15.6467 1.23504 0.00765889 0.000352309 -0.00822653 -8.66809 12.226 14.9101 1445 2 H 2.63268 16.5722 1.10278 -0.0182549 -0.00676764 0.0111018 7.10027 0.31581 -3.05315 1446 2 H 3.72194 15.6651 1.91357 -0.000933132 0.00495997 0.000965858 2.75615 -3.6242 -3.09871 1447 1 O 5.9714 19.0271 24.3806 0.00519705 -7.28882e-05 0.0076064 7.94441 4.29575 -1.29603 1448 2 H 5.33858 19.1347 23.6139 -0.0132928 0.00480363 0.0235626 0.886805 0.820001 1.57197 1449 2 H 6.89747 18.885 24.0311 -0.00729616 -0.0235238 -0.0158866 -2.95441 -2.41787 0.415998 1450 1 O 9.70605 17.5066 11.7655 0.00462998 -0.00380919 0.00457595 -3.7424 9.78466 -0.444744 1451 2 H 9.00621 17.6443 12.4665 0.0134194 -0.0355065 0.0195317 3.48867 -2.56395 -0.116983 1452 2 H 9.38959 17.8914 10.8985 -0.0270532 -0.00897005 0.0138557 0.481093 2.23377 3.48449 1453 1 O 6.65905 8.57708 1.65071 0.00198868 0.00773701 -0.000526085 -8.90176 12.907 -2.68755 1454 2 H 6.72713 7.96938 2.44194 0.00448865 0.00577039 -0.00226345 1.31974 -4.21406 -4.18588 1455 2 H 7.29111 9.34369 1.76386 0.00384234 0.0063555 -0.0015959 5.23392 -3.89799 -0.443632 1456 1 O 16.6843 13.9562 20.4603 0.000763776 -0.00258054 0.00323656 -8.47938 -12.543 -3.75896 1457 2 H 16.7388 13.0175 20.12 -0.0212272 0.00466671 -0.0203059 1.47095 1.3776 1.70576 1458 2 H 15.8693 14.0572 21.0308 -0.00370248 0.00556206 -0.00459802 -0.261172 0.845799 -0.687639 1459 1 O 20.7844 14.1362 16.7113 0.000929697 -0.00562799 -0.00497742 5.2096 -9.35238 2.99528 1460 2 H 20.5592 13.815 17.6312 -0.0152295 0.0140436 -0.00210884 -3.3082 5.5943 -0.221802 1461 2 H 21.7123 14.5089 16.7063 0.00595491 -0.0180552 0.000253402 -2.06185 4.17412 4.01746 1462 1 O 13.972 8.67073 1.65673 -0.000725818 0.00377533 0.00196702 -2.44536 -14.2121 -11.2833 1463 2 H 14.0953 9.42017 2.30721 0.0136546 -0.00444819 0.00872228 -1.56845 0.196538 -2.82389 1464 2 H 14.8664 8.3404 1.35537 -0.0073932 0.00682589 -0.0210983 -0.573359 4.30946 -3.10349 1465 1 O 23.536 8.94783 20.1398 0.00463945 0.00252361 0.00135949 0.408984 -0.532168 8.01285 1466 2 H 22.7548 9.0979 20.7457 0.0253681 0.0268079 0.02212 0.312318 -2.97747 -4.10063 1467 2 H 23.9992 8.09967 20.397 0.00257677 0.00336961 0.00785999 0.715654 -0.291691 -1.87343 1468 1 O 3.52976 0.412994 2.26457 0.00448443 0.00151067 0.00310146 -3.97617 2.72689 -5.05991 1469 2 H 3.18976 0.508018 3.20018 -0.00807347 -0.0104538 -0.00026627 -3.56569 -1.17443 -2.14826 1470 2 H 4.39207 24.8777 2.27311 0.00928058 0.00980334 0.00915068 0.0407395 1.25399 2.91927 1471 1 O 21.5702 23.2822 13.0261 0.00203189 0.00573456 0.00598318 3.29211 7.49138 -2.21854 1472 2 H 22.2023 23.4736 12.2752 0.0108112 0.00303964 0.0126981 1.23478 -0.522084 0.832303 1473 2 H 21.9903 23.5523 13.8924 -0.00292951 -0.00330767 0.0111943 0.260265 -2.83391 0.540228 1474 1 O 10.9558 17.31 4.69375 -0.00468112 0.000527132 0.00507919 3.04116 -5.78626 0.950828 1475 2 H 11.2235 16.4534 5.13483 0.0273405 0.00567247 -0.00436001 -1.17272 1.69972 -1.24323 1476 2 H 10.0431 17.21 4.29759 -0.00628333 -0.0251134 0.0152484 0.476732 1.72955 3.4165 1477 1 O 9.29174 16.3298 21.7398 -0.00489643 0.00299463 0.00680448 -0.977668 -11.1031 1.31695 1478 2 H 10.1964 16.3376 21.3137 -0.00574986 0.0172543 0.0053021 -0.72943 4.7297 -0.159176 1479 2 H 8.59125 16.2306 21.0331 -0.00519969 0.00520634 0.00680431 -0.501696 3.46525 -0.104237 1480 1 O 11.7099 9.31236 22.0697 -0.00206305 -0.00545844 -0.00282173 -9.36265 4.98052 12.1077 1481 2 H 10.8595 9.74057 21.7638 0.00166821 -0.00334668 -0.0101749 3.41163 2.94913 -6.21357 1482 2 H 12.1924 9.93335 22.6874 0.000340114 -0.00153715 -0.00865232 -0.365455 1.01297 -0.263819 1483 1 O 10.1307 8.71707 24.3791 0.000544763 -0.00581608 -0.00661813 -8.42759 2.31561 -7.97417 1484 2 H 10.7044 8.69748 0.226986 0.000580155 -0.00233975 -0.00656407 -1.33708 -1.71161 0.0322573 1485 2 H 10.7093 8.81247 23.5691 0.000100811 -0.00314234 -0.00661449 0.363533 0.0415179 0.0951195 1486 1 O 20.8962 22.0214 21.701 0.00532309 0.00363999 0.00445247 1.31629 -3.21342 -2.98185 1487 2 H 20.3595 21.3837 22.2534 0.00185974 0.00428581 0.00182186 -2.10462 2.45963 0.74774 1488 2 H 20.4144 22.2078 20.8447 0.0122055 0.000159173 -0.00017768 -0.711782 2.66823 1.06495 1489 1 O 4.08293 21.6158 18.9728 -0.00039092 -0.00031423 -0.000874145 15.9026 -1.55586 -1.23212 1490 2 H 4.62428 21.001 18.3992 -0.0152816 -0.0153633 0.00123299 -1.39472 -1.69169 1.19951 1491 2 H 4.21756 21.3789 19.9349 0.00614621 0.00980705 0.000704045 -1.03376 -1.35718 -0.430223 1492 1 O 1.8365 24.7885 0.232144 0.00488745 -0.0010618 0.00500166 -6.63714 -7.19865 6.55722 1493 2 H 2.38117 0.0226558 1.04531 -0.00493365 -0.00701847 0.0130862 -0.0434304 2.67061 -1.16395 1494 2 H 0.870695 24.961 0.425629 0.00607021 0.0285903 -0.0156126 2.94723 0.754764 0.0775713 1495 1 O 12.3216 16.4921 15.691 -0.00235081 0.00597702 -0.000455508 -8.08617 0.0359312 0.519658 1496 2 H 12.1952 16.9458 14.8088 -0.00930117 -0.00523804 -0.00522039 -0.346124 -0.497874 0.242713 1497 2 H 12.4666 17.1803 16.4019 0.00199844 0.0150585 -0.0101563 8.87643 -0.371849 -2.13657 1498 1 O 3.7729 16.8326 18.575 -0.00092076 -0.00469879 0.00645754 -0.952429 11.9739 5.97066 1499 2 H 3.20704 17.5859 18.91 0.00411503 0.000608009 0.00300652 -0.489475 1.76175 -2.96507 1500 2 H 4.52497 17.1988 18.027 0.0198617 -0.0101825 0.031228 -5.98365 -3.39356 -5.85487 1501 1 O 10.8608 4.38662 16.035 -0.000490628 0.00173292 0.00332625 -0.596368 10.8509 4.69407 1502 2 H 10.2084 4.03838 16.7081 -0.0011704 -0.01439 -0.00572101 0.758871 -5.30258 -3.19792 1503 2 H 10.5192 5.24538 15.6531 -0.026498 -0.0176055 -0.0168572 0.207698 -2.94623 1.00404 1504 1 O 9.6326 18.6199 19.1718 -0.00147366 -0.000550616 0.000659323 -2.30488 1.47423 7.85148 1505 2 H 10.3615 17.9822 19.4208 0.00347562 0.000287959 -0.0117188 1.18993 1.83471 -0.515514 1506 2 H 8.74476 18.1785 19.3017 0.00161227 -0.00592889 0.00341766 1.1169 -3.54168 -3.79096 1507 1 O 18.1603 8.53836 0.0667053 -0.00592693 -0.00178316 0.002294 -0.67494 2.48706 -4.89662 1508 2 H 17.6575 7.68096 0.176365 -0.0184862 0.00488142 -0.00342708 -6.16926 4.38704 -0.160782 1509 2 H 17.7982 9.03884 24.2513 0.0291425 -0.010787 -0.0195561 4.44044 0.852135 3.50107 1510 1 O 20.0047 14.2452 24.0922 0.00343388 -0.00489101 -0.00475033 -4.2033 5.31868 7.46828 1511 2 H 20.6361 13.8135 24.7364 0.0100452 -0.0136841 -0.0171599 -0.382109 -4.50624 -3.62949 1512 2 H 20.4982 14.9196 23.543 -0.0018147 0.00122274 -0.00197869 2.98589 -6.55927 -4.81446 1513 1 O 23.3659 23.7705 15.4219 -0.00271002 0.00667016 -0.00352457 -3.2033 -0.195474 -13.5585 1514 2 H 24.0463 24.4456 15.1368 -0.00572259 0.00948273 -0.00403432 -0.16344 2.23561 4.57457 1515 2 H 23.0022 24.022 16.3188 -0.00100884 0.00362266 -0.00199346 1.95348 -8.7482 2.46669 1516 1 O 12.1409 21.2286 20.8454 -0.0085146 0.00290305 0.0042658 -5.10604 2.74812 -0.82944 1517 2 H 13.0679 20.8561 20.8018 -0.016704 -0.0166979 -0.0013463 -4.94577 -8.57186 2.323 1518 2 H 11.9427 21.7288 20.0024 -0.00978673 -0.00877669 -0.00237424 5.69298 3.95184 1.25347 1519 1 O 24.0186 0.276013 3.64553 0.00255769 0.00567808 -0.00681792 7.36053 0.392336 -11.6527 1520 2 H 23.5544 0.844969 2.96667 0.0132366 0.0249721 0.0020276 -3.18595 -3.75517 0.540341 1521 2 H 23.88 24.2821 3.42258 -0.00208595 0.011905 -0.0309284 4.27038 0.464292 1.75471 1522 1 O 11.2554 16.8948 0.471884 -0.00224546 -0.0034008 0.00402503 0.603612 -10.1209 -8.48908 1523 2 H 10.5457 17.3143 1.03783 -0.0126601 0.0111617 -0.0197682 5.65128 -2.32126 4.04109 1524 2 H 12.0083 17.5412 0.347918 -0.0031924 -0.00397492 -0.00467825 2.86043 -4.18954 -0.736411 1525 1 O 1.90449 22.7491 18.2548 0.0019711 0.0043446 0.00478647 -12.8694 15.6244 -7.78269 1526 2 H 1.88562 23.6346 18.7191 -0.00149912 0.0109631 -0.00795372 -0.400436 -1.81121 3.80892 1527 2 H 2.80482 22.3301 18.3725 0.00798854 0.015702 -0.000617059 -5.18106 -5.53736 6.0042 1528 1 O 19.5477 16.2551 1.00858 0.00299368 -0.00621516 0.00366635 5.36332 -10.1452 10.4594 1529 2 H 19.8351 15.934 1.91099 0.00574904 -0.0336153 -0.00698845 2.30544 -2.76513 -3.00834 1530 2 H 19.2238 15.4797 0.466486 0.0111443 0.00876413 -0.0225591 4.4323 2.67226 -2.24403 1531 1 O 19.8611 0.863766 21.9987 0.00667154 0.00064311 0.00135629 -6.42008 14.9778 5.40836 1532 2 H 20.6447 0.465536 22.4755 0.00210306 -0.00334602 0.00551267 -2.09372 -6.78527 -3.54143 1533 2 H 20.153 1.20574 21.1055 0.0100879 -0.0140465 -0.00313635 -1.87934 -1.86974 -0.595562 1534 1 O 17.9042 16.8789 20.6988 -0.00183402 0.00342461 -0.00775708 5.69598 4.58712 6.29679 1535 2 H 18.1935 16.3042 21.4643 0.00423946 0.0129273 -0.00291546 -2.80238 -1.13428 0.101182 1536 2 H 17.9456 16.3503 19.8509 0.0111079 -0.00102432 -0.00436628 -6.58193 -0.385424 1.00013 ITEM: TIMESTEP 50054 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0680282 24.9024 -0.0680282 24.9024 -0.0680282 24.9024 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2847 23.1658 20.9517 -0.00147283 -0.00331633 0.00393065 11.704 6.50779 -1.20234 2 2 H 18.1532 23.2704 20.4672 -0.00513225 0.0218631 0.00274044 1.56941 -2.83048 3.86034 3 2 H 17.4546 23.1301 21.9364 0.00269788 -0.0179424 0.00267968 -1.50472 -4.74327 -0.406471 4 1 O 2.17632 19.1479 19.4642 0.000495358 0.00329792 -0.0017337 11.3844 1.75518 -0.263967 5 2 H 2.30995 19.4847 18.5322 -0.0223961 -0.00262438 -0.00713806 -5.18653 -1.06481 0.190327 6 2 H 2.13689 19.922 20.0959 -0.0156177 0.00889664 -0.00959094 -2.00599 -1.44045 0.436187 7 1 O 4.18058 3.06309 0.889217 0.000242804 -0.00455859 0.00222187 -3.62212 -8.49233 4.78205 8 2 H 3.83407 2.1758 1.19354 -0.0131984 0.0128846 0.0377651 1.77337 3.66203 1.11215 9 2 H 3.45583 3.55699 0.408843 0.000323502 -0.00249869 0.00418754 1.46549 -1.60229 -3.39722 10 1 O 6.77589 23.1233 -0.0408534 -1.31984e-05 -0.00492662 -0.00265072 -13.1159 3.27177 -14.3575 11 2 H 7.03336 22.2647 0.402356 0.0224583 8.86322e-06 -0.00612747 0.202962 4.3728 3.71523 12 2 H 7.2102 23.1776 24.0305 0.00813422 0.0156022 0.00254727 7.67131 3.14466 4.72184 13 1 O 7.5923 2.5368 4.34099 -0.00534912 0.00136807 -6.54891e-05 -5.84109 4.05882 -0.985856 14 2 H 8.34613 2.15248 3.80807 0.000861867 0.008926 0.00326454 3.81149 0.458549 6.11565 15 2 H 7.44559 1.98133 5.15946 -0.00423739 -0.000854033 -0.00135651 -5.20296 1.71683 0.0895858 16 1 O 17.5913 15.0342 22.9074 0.00655874 0.00183884 -0.00279196 4.94107 -5.38708 -1.16052 17 2 H 18.3201 14.6511 23.4749 0.0068935 -0.00769114 -0.00963639 3.60825 1.33066 -3.69326 18 2 H 17.513 14.5043 22.063 -0.00883065 0.00236315 -0.00170107 -1.65809 0.854225 -0.0103349 19 1 O 14.2686 22.6298 23.0999 -0.00613885 -0.00189785 -0.00580023 -2.12307 4.16861 -2.08374 20 2 H 14.7222 21.9683 23.6971 -0.0164306 -0.00472608 -0.0010805 2.73486 -0.953167 -4.13776 21 2 H 14.1825 22.245 22.181 -0.00391455 -0.00351671 -0.00534719 -2.4849 3.44668 -1.26912 22 1 O 16.6233 1.73421 22.291 -0.00340057 0.00543135 -0.00442671 7.41924 4.47166 -6.71979 23 2 H 16.3794 2.08104 21.3854 0.00340822 0.0330304 0.0042887 -1.9832 -0.906143 2.08717 24 2 H 17.6084 1.56652 22.3295 -0.00197534 0.0150517 0.00152869 -0.201346 -2.3517 -1.81801 25 1 O 1.17408 3.64645 0.0975842 -0.00241634 0.00637457 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21.8457 24.2759 22.91 -0.000508969 -0.00520284 -0.00705859 -6.66828 -2.94646 4.99275 1415 2 H 22.3815 24.0055 23.7099 0.0116641 -0.0072091 -0.0158676 -2.58833 -2.0211 0.507307 1416 2 H 21.3218 23.4912 22.579 -0.0040609 -0.00488641 -0.00224998 3.5187 -0.479977 -5.07865 1417 1 O 9.20312 21.3669 20.3694 -0.00160538 0.00213037 -0.000513601 10.4427 -1.84297 12.4586 1418 2 H 10.0979 21.7065 20.6592 -0.00638004 0.014565 -0.000284742 1.36782 -1.24917 -1.40712 1419 2 H 9.28437 20.4104 20.0891 0.00959705 -1.95527e-05 0.00997544 0.0469615 1.99422 -4.67213 1420 1 O 23.6923 0.592551 21.6469 0.00258635 -0.00411416 -0.00191682 -2.88493 5.24991 -14.9618 1421 2 H 23.4479 0.848314 20.7116 0.0122723 -0.000357781 -0.00344222 -3.10355 -0.609724 -0.197435 1422 2 H 22.9212 0.12251 22.0762 -0.00483005 0.00154548 -0.00898979 2.44452 -1.71853 0.859263 1423 1 O 3.94553 19.368 22.6911 -0.00999077 0.00567603 3.30367e-05 0.261478 -4.13878 -8.89475 1424 2 H 3.14614 19.7957 22.2692 -0.00961915 0.00512829 -0.00125802 0.232125 1.57969 0.807467 1425 2 H 3.73012 18.4209 22.9291 -0.00993742 0.00571954 0.000308211 -1.28535 -0.241099 -1.47992 1426 1 O 12.823 10.2938 24.3646 0.00403796 0.00190745 0.000310276 1.36456 -4.2416 -1.76517 1427 2 H 12.2876 10.9971 24.8324 0.0285939 0.0145411 0.00940192 4.16958 3.75095 -5.74913 1428 2 H 12.8745 9.47702 -0.0312872 0.0155453 0.00952923 0.0100844 4.34416 4.86218 5.66194 1429 1 O 5.31199 21.7407 15.0793 -0.00182544 -0.000445128 0.00070681 -3.67203 -0.622206 -1.48259 1430 2 H 4.98174 22.6719 14.9253 -0.00331305 -0.00185289 -0.00471767 1.08342 0.743018 2.0656 1431 2 H 4.80532 21.1065 14.4953 0.00546818 -0.00353491 -0.00228757 -0.223413 2.13084 -2.2337 1432 1 O 12.3149 15.3302 11.558 -0.00600313 0.000799886 0.00672131 5.45316 -0.597238 7.26413 1433 2 H 11.751 15.0656 12.3402 0.00544913 -0.0257777 0.00600294 -1.69189 -0.773468 -3.78734 1434 2 H 13.2619 15.4514 11.8556 -0.00556636 0.0114453 0.00110329 -0.173347 -6.57891 3.71731 1435 1 O 6.16431 15.3233 24.2586 0.00240717 0.00324023 0.00437989 0.821226 7.95169 -1.81742 1436 2 H 6.95719 15.9268 24.3426 -0.00476384 0.00967176 0.0260204 -3.00807 2.59999 -1.91156 1437 2 H 5.36781 15.857 23.9744 0.000689309 0.000547058 0.00410185 -2.7484 -2.75375 1.56386 1438 1 O 3.45584 12.2105 18.0697 0.000210682 -0.00245557 -0.00402122 -0.828071 4.10167 -1.99627 1439 2 H 2.92947 12.6387 17.3352 -0.00278218 0.0125087 0.00681749 1.90541 -1.62732 -1.53674 1440 2 H 3.58376 12.8659 18.814 0.0136751 -0.0137091 0.00360739 -2.89363 0.862516 -1.29759 1441 1 O 24.598 21.7991 23.2811 0.000533884 0.00346533 -0.00703755 -2.62991 -7.19488 4.48109 1442 2 H 0.524646 21.9762 23.6858 0.00431033 -0.00241381 -0.0128127 1.32706 1.80702 -4.40489 1443 2 H 23.8937 22.2697 23.8126 0.00300238 -0.0239978 0.0205637 3.20686 -2.22103 -0.504445 1444 1 O 2.99535 15.6471 1.22725 0.00741517 0.000651431 -0.00783035 -10.0086 10.6481 15.4288 1445 2 H 2.61611 16.5654 1.11349 -0.0151443 -0.00641693 0.00970085 7.893 1.37608 -3.70041 1446 2 H 3.72176 15.6693 1.91412 0.000287412 0.00357937 -0.000347314 3.12497 -3.02937 -3.22872 1447 1 O 5.97684 19.027 24.388 0.00537756 3.61006e-05 0.00754353 5.83396 4.03969 -3.54965 1448 2 H 5.32563 19.1396 23.6375 -0.0127904 0.00505406 0.0240434 1.53802 0.385101 0.737217 1449 2 H 6.88968 18.8608 24.0151 -0.00848349 -0.0244287 -0.015488 -2.76409 -1.93468 1.50935 1450 1 O 9.71069 17.5029 11.7701 0.00451856 -0.0035683 0.00457084 -4.80165 8.65699 0.0309075 1451 2 H 9.02043 17.6082 12.486 0.0148767 -0.0363967 0.019376 3.52891 -1.71408 -0.639331 1452 2 H 9.3627 17.8827 10.9131 -0.0267208 -0.00794162 0.0152976 1.12911 2.72421 3.45848 1453 1 O 6.66105 8.58507 1.65038 0.00176101 0.0080707 -0.000594013 -8.51943 12.574 -2.50469 1454 2 H 6.73201 7.97437 2.43903 0.00504371 0.00403581 -0.00400828 1.35323 -4.14529 -4.22034 1455 2 H 7.29615 9.34931 1.76241 0.00597515 0.00475412 -0.00181866 5.04116 -3.81979 -0.629159 1456 1 O 16.6849 13.9534 20.4633 0.000531053 -0.00290511 0.00313498 -9.32224 -12.2663 -4.02505 1457 2 H 16.7178 13.0224 20.0998 -0.0205091 0.00515584 -0.0195081 1.99546 0.977697 2.1449 1458 2 H 15.8655 14.0629 21.0259 -0.00379412 0.00584791 -0.0048483 -0.179212 0.529754 -0.516801 1459 1 O 20.7852 14.1304 16.7063 0.00105982 -0.00585594 -0.00488217 4.73686 -8.05257 4.31362 1460 2 H 20.5431 13.8301 17.6289 -0.016471 0.016154 -0.00234094 -2.66883 4.56957 -0.895829 1461 2 H 21.7176 14.4916 16.7073 0.00512367 -0.0163097 0.00185276 -1.94511 4.24207 3.68847 1462 1 O 13.9712 8.6744 1.65879 -0.000788682 0.00339493 0.00165943 -2.35867 -14.8984 -12.2501 1463 2 H 14.1086 9.41583 2.31557 0.0129221 -0.00432196 0.00753741 -1.96553 0.413019 -2.88774 1464 2 H 14.8589 8.34821 1.33386 -0.00763475 0.0086276 -0.022288 -0.588133 4.3694 -2.6221 1465 1 O 23.5404 8.95042 20.1411 0.00467261 0.00251431 0.00156816 2.10448 -0.191621 7.93865 1466 2 H 22.78 9.12416 20.7668 0.0253095 0.0254477 0.0203647 -0.60271 -3.58486 -4.36359 1467 2 H 24.0016 8.10308 20.4043 0.0028381 0.00321398 0.00709584 0.542679 -0.459246 -1.81087 1468 1 O 3.53438 0.414801 2.26783 0.00436834 0.00159162 0.0029822 -4.92422 3.45641 -4.07559 1469 2 H 3.18114 0.497579 3.19967 -0.00942582 -0.0108888 -0.00113749 -2.94769 -0.917929 -2.04935 1470 2 H 4.40154 24.8875 2.28308 0.00918389 0.0101895 0.0102829 -0.509509 0.603543 2.53335 1471 1 O 21.5721 23.2878 13.032 0.00211153 0.005915 0.00593279 2.78822 6.27973 -1.66471 1472 2 H 22.2131 23.4763 12.2881 0.0112107 0.00288754 0.0129926 0.686817 -0.211738 0.582701 1473 2 H 21.9872 23.5481 13.9037 -0.00283126 -0.00438625 0.0113708 0.214047 -2.36189 0.306776 1474 1 O 10.9512 17.3104 4.69901 -0.00458625 0.00037634 0.00510338 4.23801 -5.74837 0.874076 1475 2 H 11.2506 16.4593 5.13037 0.0266726 0.00630565 -0.00483939 -2.05376 1.34931 -1.06513 1476 2 H 10.037 17.1851 4.31373 -0.00608742 -0.0242669 0.0166279 0.46918 2.35672 3.22545 1477 1 O 9.2869 16.3326 21.7464 -0.00492186 0.00270309 0.00683033 -0.942851 -11.2084 0.625902 1478 2 H 10.1905 16.3557 21.3188 -0.00608697 0.0191847 0.00527363 -0.893025 4.56597 0.020364 1479 2 H 8.58603 16.2365 21.0397 -0.00543822 0.00663783 0.00679422 -0.64599 3.43033 0.0534858 1480 1 O 11.7077 9.30703 22.0668 -0.00230684 -0.00530706 -0.00250472 -9.27134 6.62327 12.1498 1481 2 H 10.8619 9.73789 21.7522 0.00304586 -0.00225236 -0.012689 3.22568 2.32454 -5.8965 1482 2 H 12.1927 9.93208 22.6784 0.000113179 -0.00111964 -0.00868413 -0.728072 0.999154 0.113297 1483 1 O 10.1312 8.71136 24.3721 0.000326576 -0.0057622 -0.00682711 -8.26126 1.83398 -7.97534 1484 2 H 10.7047 8.69487 0.220693 2.91415e-05 -0.00303145 -0.0065472 -1.318 -1.6204 0.0510923 1485 2 H 10.7095 8.80942 23.5622 0.000254408 -0.00310274 -0.00657235 0.376497 0.150234 0.109972 1486 1 O 20.9014 22.0248 21.7052 0.00534777 0.00354558 0.00437669 0.544679 -4.02467 -2.83596 1487 2 H 20.3607 21.3883 22.2552 0.000991129 0.00523422 0.00206714 -2.08108 2.10864 0.433499 1488 2 H 20.4263 22.2083 20.8446 0.0118957 0.00129883 0.000263765 -0.78491 2.8228 1.06208 1489 1 O 4.08292 21.6153 18.9717 3.41832e-05 -0.000355799 -0.000906943 16.6097 -1.62166 -1.27176 1490 2 H 4.60888 20.9851 18.4006 -0.0159192 -0.0160702 0.00174362 -1.67237 -1.7095 1.26043 1491 2 H 4.22367 21.3882 19.9354 0.00564631 0.00919141 0.000542225 -1.3768 -1.61216 -0.349679 1492 1 O 1.84153 24.7871 0.237496 0.00470359 -0.00124018 0.00516922 -7.44876 -6.43734 6.23228 1493 2 H 2.37645 0.0164609 1.0584 -0.00484512 -0.00586837 0.012543 0.471575 2.87299 -1.45759 1494 2 H 0.877628 24.9895 0.410293 0.00727736 0.0286725 -0.0154505 2.86715 -0.367465 0.708361 1495 1 O 12.3192 16.498 15.6905 -0.00257214 0.00597214 -0.000444434 -8.82869 -0.43856 0.329579 1496 2 H 12.1858 16.9404 14.8036 -0.00929962 -0.00534482 -0.00509344 0.356482 -0.0149314 0.370572 1497 2 H 12.4704 17.1952 16.3912 0.00562968 0.0147912 -0.0109955 8.61898 -0.920692 -1.90351 1498 1 O 3.77216 16.8279 18.5814 -0.000947071 -0.004392 0.00662133 -1.05518 11.5117 6.52359 1499 2 H 3.21125 17.5868 18.9122 0.0039551 0.00135546 0.00177507 -0.282367 1.83941 -2.96925 1500 2 H 4.54376 17.1878 18.0569 0.0173914 -0.0114738 0.0286225 -5.92522 -2.82518 -6.70867 1501 1 O 10.8603 4.38867 16.0383 -0.000525228 0.00201171 0.00343458 -2.04724 10.4612 3.57348 1502 2 H 10.2074 4.02307 16.7017 -0.000666226 -0.0165322 -0.00694809 1.6707 -5.01468 -2.7126 1503 2 H 10.4928 5.22731 15.6364 -0.0262609 -0.018718 -0.016313 0.942807 -2.4084 1.62313 1504 1 O 9.63116 18.6192 19.1724 -0.00153243 -0.000514178 0.000867697 -2.18178 1.3151 8.08094 1505 2 H 10.3653 17.9827 19.4088 0.00396368 0.00105723 -0.0119362 1.16056 1.8717 -0.528174 1506 2 H 8.74669 18.1717 19.3042 0.0020699 -0.00737092 0.00181715 1.08753 -3.40447 -3.92169 1507 1 O 18.1542 8.5367 0.0692038 -0.00592602 -0.00172936 0.00216261 0.773929 1.63573 -5.16254 1508 2 H 17.6376 7.68686 0.173171 -0.0210779 0.00680444 -0.00352621 -6.31232 4.87692 -0.315743 1509 2 H 17.8282 9.0283 24.2322 0.0307532 -0.0104065 -0.0179405 3.31126 0.984564 4.28922 1510 1 O 20.0079 14.2403 24.0873 0.00333227 -0.0047553 -0.00455306 -3.58382 5.08431 7.64164 1511 2 H 20.6459 13.7989 24.7182 0.00978753 -0.0154963 -0.0186081 -0.862734 -4.22075 -3.34294 1512 2 H 20.4969 14.9194 23.5398 -0.000574528 -0.0014762 -0.00401258 2.99007 -6.44514 -4.9846 1513 1 O 23.3629 23.7769 15.4181 -0.0027961 0.00666102 -0.00387166 -3.36602 -0.537233 -12.9683 1514 2 H 24.0403 24.4553 15.1337 -0.00581028 0.0104102 -0.00213961 -0.257237 2.22995 4.55583 1515 2 H 23.0014 24.0236 16.3172 -0.000246883 3.84628e-05 -0.00103119 1.71809 -8.52231 2.17036 1516 1 O 12.1323 21.2314 20.8494 -0.00862643 0.00294947 0.00424706 -3.40422 0.787145 -0.625227 1517 2 H 13.0502 20.8375 20.8007 -0.0187605 -0.0200146 -0.000373958 -4.95763 -7.40313 2.36234 1518 2 H 11.9341 21.7206 20.0001 -0.00745273 -0.00706061 -0.00181921 5.55575 4.31933 1.42149 1519 1 O 24.021 0.281961 3.63875 0.00276673 0.00570118 -0.00710495 8.61344 1.34603 -10.2641 1520 2 H 23.5668 0.869414 2.96902 0.0117691 0.0233569 0.00222533 -3.88871 -4.03544 0.41175 1521 2 H 23.8785 24.2938 3.39221 -0.000357141 0.012031 -0.0300333 4.06001 0.139035 2.5676 1522 1 O 11.2532 16.8912 0.476057 -0.0022312 -0.0036652 0.00377859 0.497945 -10.0825 -10.3776 1523 2 H 10.5342 17.3249 1.01914 -0.0102445 0.0101761 -0.0177811 5.99126 -2.43147 5.53919 1524 2 H 12.0057 17.5363 0.343349 -0.00197983 -0.00570964 -0.00482671 2.98294 -4.16744 0.0225963 1525 1 O 1.90652 22.7534 18.2593 0.00161788 0.00475518 0.0045705 -14.1537 15.7537 -8.75752 1526 2 H 1.88427 23.6449 18.7118 -0.00157939 0.0102138 -0.00628182 0.0141275 -1.80281 4.24913 1527 2 H 2.81194 22.3445 18.373 0.00586124 0.0133442 0.00195576 -5.07123 -5.8277 6.39236 1528 1 O 19.5506 16.2487 1.01263 0.00314285 -0.00648685 0.00392136 6.02918 -10.602 9.02461 1529 2 H 19.8411 15.8998 1.9036 0.00660651 -0.0345457 -0.00819873 1.82421 -1.70723 -2.82086 1530 2 H 19.2358 15.4889 0.443721 0.0129241 0.00987953 -0.0233166 4.13973 2.69924 -1.39848 1531 1 O 19.8675 0.864856 21.9999 0.00650787 0.0010352 0.00149261 -6.13043 15.0044 5.00965 1532 2 H 20.6462 0.461041 22.4801 0.00119502 -0.0061556 0.00406352 -2.2821 -6.75079 -3.44264 1533 2 H 20.1625 1.19155 21.1021 0.00925466 -0.0147395 -0.00335017 -2.13873 -1.46507 -0.433705 1534 1 O 17.9023 16.8823 20.6909 -0.00168483 0.00354828 -0.00758556 5.72276 4.85366 6.85887 1535 2 H 18.197 16.3168 21.4612 0.00307967 0.0123869 -0.0028945 -2.78706 -1.47333 0.000697474 1536 2 H 17.9552 16.3491 19.8466 0.00834743 -0.0012136 -0.00398104 -6.72183 -0.52627 0.857407 ITEM: TIMESTEP 50055 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0675242 24.9019 -0.0675242 24.9019 -0.0675242 24.9019 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2832 23.1622 20.9552 -0.0011675 -0.00314488 0.00390126 11.6559 6.62488 -1.07071 2 2 H 18.1481 23.2912 20.4704 -0.00439463 0.0206261 0.00437062 1.9866 -3.13834 3.99305 3 2 H 17.4568 23.1108 21.9387 0.00203869 -0.0198333 0.00247928 -1.67246 -4.36017 -0.560169 4 1 O 2.17737 19.1509 19.4622 0.000767415 0.00334442 -0.00175273 9.41826 1.78032 -1.18056 5 2 H 2.28688 19.4815 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0.00957549 0.000352432 0.0204429 7.3596 -1.10497 4.94555 1395 2 H 5.66578 0.813515 22.4001 0.0377297 -0.00192298 0.0295414 6.00388 0.228914 -4.39258 1396 1 O 3.64101 14.4795 19.7669 -0.000253397 -0.00100534 -0.00206058 -0.340582 -0.711617 9.50415 1397 2 H 3.51592 15.4007 19.3986 0.0242102 -0.00420549 -0.0182917 5.78017 -4.89847 -7.89225 1398 2 H 4.57437 14.3826 20.1124 -0.00646845 -0.0158285 0.0106747 0.747149 -3.96195 -5.39486 1399 1 O 15.1758 2.11652 14.3067 -0.0010866 -0.00360847 -0.000165914 5.53182 -0.525096 1.61221 1400 2 H 14.9426 2.52673 15.1883 -0.0297745 0.0176929 -0.0176627 -2.04279 -0.519437 -4.58247 1401 2 H 15.8796 1.41873 14.4395 -0.0100555 -0.00492446 0.0404591 -3.96262 2.05733 2.81695 1402 1 O 15.1328 3.96299 1.40947 0.00945427 -0.00115738 0.000372667 13.6769 -7.20969 -0.6055 1403 2 H 14.7902 3.42475 0.63949 0.0277283 -0.0011051 -0.00783994 0.160896 0.375398 0.891607 1404 2 H 14.4763 4.68421 1.63025 -0.0117838 -0.0224398 0.00684186 1.56881 -3.03068 0.359582 1405 1 O 11.3822 12.4613 0.187875 -0.00423683 -0.0113658 0.00130935 -3.765 -7.45254 8.68672 1406 2 H 10.9189 12.9797 24.4385 0.00899246 -0.00179993 -0.000358159 0.186805 0.403733 1.74433 1407 2 H 10.9935 12.7036 1.07679 0.00872423 0.00871986 0.00151209 5.99147 0.749079 1.43537 1408 1 O 2.01994 13.2205 15.6642 0.00014596 0.000652578 -0.00183843 -2.43803 0.841814 12.8027 1409 2 H 1.40748 12.6085 15.164 -0.00100301 0.00558741 -0.00651325 -5.46595 6.4419 -0.351824 1410 2 H 2.88151 13.311 15.1648 0.00177719 -0.000166135 0.000767971 0.659482 -6.59301 0.972062 1411 1 O 15.5973 6.99793 3.69031 -0.000206556 -0.00200241 0.00569056 7.45634 0.481705 8.90998 1412 2 H 16.3303 6.32064 3.75258 -0.00354822 -0.00510639 0.0118811 0.255356 -0.611439 -5.52468 1413 2 H 15.9864 7.91693 3.75326 0.00308337 -0.00362519 0.00956159 1.69121 -0.30699 -2.45698 1414 1 O 21.8448 24.2702 22.9026 -0.000680254 -0.0052761 -0.006917 -6.42765 -2.62302 5.88039 1415 2 H 22.3922 23.9974 23.6937 0.0106089 -0.00800828 -0.0156263 -2.50016 -1.82662 0.661394 1416 2 H 21.3181 23.4858 22.5753 -0.00253703 -0.00511417 -0.0044264 3.82516 -0.615435 -5.40675 1417 1 O 9.20178 21.3686 20.3687 -0.00133359 0.00208921 -0.000183185 10.3527 -1.31794 12.8135 1418 2 H 10.0919 21.7204 20.6583 -0.00577005 0.0139931 -0.000884804 1.57377 -1.51226 -1.48396 1419 2 H 9.29411 20.4105 20.0978 0.00955634 0.00078463 0.00798287 -0.246947 1.88046 -4.93239 1420 1 O 23.6944 0.588983 21.6444 0.00251339 -0.00396159 -0.00230463 -2.71093 6.44449 -14.6842 1421 2 H 23.4591 0.848297 20.7078 0.0109471 -0.000693269 -0.00355931 -3.28645 -1.00656 -0.365364 1422 2 H 22.9165 0.124195 22.067 -0.00376545 0.000747629 -0.00858899 2.68682 -2.12627 1.07547 1423 1 O 3.93589 19.3733 22.6906 -0.00996962 0.00556737 -0.000170902 1.41957 -4.20676 -6.70185 1424 2 H 3.13695 19.8009 22.2678 -0.00943008 0.00575211 -0.00107689 0.68271 1.42387 0.065782 1425 2 H 3.72026 18.4264 22.9287 -0.0104544 0.00559283 -0.000379083 -1.20158 -0.371709 -1.83169 1426 1 O 12.827 10.2958 24.3644 0.00408481 0.00179469 0.000283638 2.19283 -4.39375 -0.273967 1427 2 H 12.3171 11.0125 24.8401 0.0300569 0.0159798 0.00678507 2.86748 3.17531 -6.86303 1428 2 H 12.8909 9.48767 -0.0195249 0.0173141 0.011531 0.012274 4.172 4.77901 4.88391 1429 1 O 5.3104 21.7398 15.0799 -0.00191952 -0.000464958 0.000676128 -3.51147 -0.891495 -0.868406 1430 2 H 4.97895 22.6698 14.9209 -0.0028252 -0.00152872 -0.00386854 1.26844 0.819652 2.02753 1431 2 H 4.81105 21.103 14.4925 0.00538835 -0.00263805 -0.00323171 -0.163427 2.19179 -2.31438 1432 1 O 12.309 15.3309 11.5648 -0.00586091 0.000781984 0.0069119 5.46132 -0.776958 7.26874 1433 2 H 11.7561 15.0396 12.3454 0.00470504 -0.026043 0.00442355 -1.89542 -0.494666 -3.82484 1434 2 H 13.2562 15.4613 11.8575 -0.00558761 0.00878362 0.00261264 0.0731637 -6.25027 3.5545 1435 1 O 6.16698 15.3265 24.2624 0.00242271 0.00344491 0.00433303 0.352129 7.68042 -1.79417 1436 2 H 6.95202 15.9369 24.3677 -0.00598853 0.0107264 0.0251504 -2.89076 2.47744 -2.29073 1437 2 H 5.36822 15.8568 23.9784 -0.000455517 -0.000615998 0.00475255 -2.76782 -2.85026 1.56971 1438 1 O 3.4564 12.2081 18.0655 0.000193958 -0.0023509 -0.00407397 -0.452245 3.91862 -2.0115 1439 2 H 2.92746 12.6509 17.3415 -0.00201004 0.0117791 0.00612159 1.81602 -1.893 -1.81892 1440 2 H 3.59719 12.8524 18.8171 0.0124056 -0.0132985 0.00308039 -3.22878 1.12134 -1.24302 1441 1 O 24.598 21.802 23.2737 0.000467913 0.00326494 -0.00691104 -2.41864 -8.15261 5.23838 1442 2 H 0.529712 21.9738 23.6717 0.00480597 -0.00155423 -0.0145892 1.0593 2.33558 -4.14933 1443 2 H 23.8969 22.2448 23.8326 0.00435586 -0.0246662 0.0201588 3.31319 -0.990083 -1.45477 1444 1 O 3.00302 15.6478 1.22007 0.0071409 0.000909184 -0.00742288 -11.0139 9.05965 15.7828 1445 2 H 2.603 16.5591 1.12288 -0.0117512 -0.00563759 0.00806308 8.46138 2.3815 -4.19451 1446 2 H 3.72305 15.6721 1.91353 0.00163515 0.0024431 -0.00169971 3.36853 -2.44677 -3.28717 1447 1 O 5.98255 19.0268 24.395 0.00550429 0.00013676 0.00742539 3.82429 3.65811 -5.53356 1448 2 H 5.31344 19.1444 23.6613 -0.0120399 0.00512287 0.0241731 2.08307 -0.0555802 -0.121776 1449 2 H 6.88085 18.8357 23.9994 -0.00956083 -0.025132 -0.0146488 -2.42332 -1.44423 2.54015 1450 1 O 9.71526 17.4992 11.7747 0.00438239 -0.0033592 0.00457867 -5.64094 7.35674 0.538821 1451 2 H 9.03618 17.5712 12.5052 0.01632 -0.0369244 0.0190073 3.41919 -0.813626 -1.14459 1452 2 H 9.33634 17.8751 10.9292 -0.0261347 -0.00670741 0.016721 1.70557 3.22561 3.39364 1453 1 O 6.66293 8.59346 1.65019 0.00154657 0.00839376 -0.000656325 -7.89116 12.081 -2.25693 1454 2 H 6.73757 7.97773 2.43455 0.00559306 0.00235203 -0.00575965 1.29159 -3.96905 -4.21645 1455 2 H 7.30337 9.35339 1.76089 0.00799731 0.00319721 -0.00213099 4.69955 -3.68356 -0.874953 1456 1 O 16.6851 13.9503 20.466 0.000277596 -0.00321939 0.00302671 -10.0645 -11.7498 -4.27544 1457 2 H 16.6975 13.0277 20.0805 -0.0195775 0.00546327 -0.0185277 2.50151 0.501437 2.58656 1458 2 H 15.8615 14.0687 21.0206 -0.0038577 0.00599242 -0.00502891 -0.125625 0.164171 -0.351504 1459 1 O 20.786 14.1244 16.7013 0.00117759 -0.00604685 -0.00475274 4.26313 -6.50994 5.61565 1460 2 H 20.5257 13.8472 17.6261 -0.0174409 0.0178042 -0.00283793 -1.99741 3.37478 -1.49781 1461 2 H 21.722 14.4761 16.7098 0.00434195 -0.0145598 0.00329609 -1.82335 4.19571 3.26498 1462 1 O 13.9703 8.67775 1.66072 -0.000848845 0.00300083 0.00132642 -2.23733 -15.2623 -13.2274 1463 2 H 14.121 9.41172 2.32291 0.0120362 -0.00411377 0.00634185 -2.30762 0.591802 -2.87567 1464 2 H 14.851 8.35791 1.31148 -0.00788764 0.0104243 -0.0232677 -0.627302 4.28404 -2.08908 1465 1 O 23.5447 8.95308 20.1425 0.00475055 0.00251339 0.0017741 3.82607 0.104929 7.80083 1466 2 H 22.8047 9.149 20.7859 0.0248707 0.0238496 0.0185296 -1.52137 -4.12504 -4.48612 1467 2 H 24.0041 8.10637 20.4107 0.00301968 0.00298634 0.00635676 0.33109 -0.638831 -1.75297 1468 1 O 3.53904 0.416923 2.27117 0.00422622 0.00169201 0.00288935 -5.97239 4.21111 -3.0441 1469 2 H 3.17148 0.486981 3.19848 -0.0105166 -0.0112096 -0.00195704 -2.30411 -0.623604 -1.89893 1470 2 H 4.41094 24.8973 2.2943 0.00886304 0.0102964 0.0112392 -1.04007 -0.0924338 2.07008 1471 1 O 21.5738 23.2934 13.0379 0.00217829 0.00606243 0.00589833 2.30388 4.95692 -1.00809 1472 2 H 22.2241 23.4787 12.3012 0.011381 0.00287282 0.0131773 0.129489 0.139657 0.301828 1473 2 H 21.984 23.5428 13.9151 -0.00274469 -0.0052553 0.0114487 0.204174 -1.82356 0.0639451 1474 1 O 10.9468 17.3105 4.70443 -0.0044616 0.000228433 0.00512597 5.32337 -5.56534 0.821256 1475 2 H 11.2769 16.4658 5.1256 0.0256607 0.00677746 -0.00523951 -2.83227 0.921402 -0.860773 1476 2 H 10.0311 17.1611 4.33135 -0.00589843 -0.0231745 0.017915 0.443862 2.91658 2.9691 1477 1 O 9.28209 16.335 21.7529 -0.00494631 0.00241152 0.00683719 -0.895416 -11.1065 -0.144655 1478 2 H 10.1843 16.3757 21.3237 -0.00649059 0.0210291 0.00533078 -1.04927 4.31282 0.252854 1479 2 H 8.58061 16.2437 21.0461 -0.00573486 0.00803658 0.00685601 -0.781075 3.3064 0.241513 1480 1 O 11.7053 9.30194 22.0641 -0.00254751 -0.00511397 -0.0021913 -9.1197 8.17753 11.8355 1481 2 H 10.8657 9.73623 21.7379 0.00433878 -0.00142692 -0.0150343 3.00258 1.65348 -5.3986 1482 2 H 12.1927 9.93127 22.6694 -0.000267232 -0.000720448 -0.00854453 -1.10485 0.924662 0.56278 1483 1 O 10.1315 8.70578 24.3647 0.000113671 -0.00572139 -0.00703609 -8.02286 1.32406 -7.96275 1484 2 H 10.7045 8.69165 0.214649 -0.000511852 -0.00368325 -0.00652499 -1.28861 -1.51882 0.0585683 1485 2 H 10.7099 8.80649 23.5552 0.00041057 -0.00301485 -0.00652531 0.375812 0.274513 0.119317 1486 1 O 20.9064 22.0279 21.7091 0.00535125 0.00343142 0.00430418 -0.312751 -4.72882 -2.73695 1487 2 H 20.3609 21.3937 22.257 0.000152811 0.00602096 0.00217794 -1.95846 1.67991 0.0995266 1488 2 H 20.4377 22.2098 20.8447 0.0115638 0.00248694 0.000697985 -0.818891 2.90119 1.02996 1489 1 O 4.08351 21.6145 18.9706 0.00047422 -0.00040014 -0.000940132 17.0423 -1.76708 -1.26066 1490 2 H 4.59293 20.9683 18.4023 -0.0166717 -0.0167664 0.00227495 -1.94694 -1.63876 1.2989 1491 2 H 4.22936 21.3967 19.9355 0.00500972 0.00847843 0.000416583 -1.69269 -1.82678 -0.255899 1492 1 O 1.84657 24.7852 0.243238 0.00450069 -0.00139874 0.00532713 -8.09813 -5.68136 5.81057 1493 2 H 2.37211 0.0116892 1.0711 -0.00453265 -0.00464185 0.0118762 1.03588 3.03895 -1.76015 1494 2 H 0.885966 25.0176 0.395474 0.00841779 0.0282946 -0.0150193 2.6247 -1.46484 1.37559 1495 1 O 12.3165 16.5038 15.6899 -0.0028107 0.00595652 -0.000437524 -9.39894 -0.79417 0.201642 1496 2 H 12.1766 16.9348 14.7985 -0.00901056 -0.00525103 -0.00492247 1.03999 0.46895 0.455237 1497 2 H 12.4778 17.2096 16.3797 0.00912374 0.014279 -0.0117321 8.21372 -1.55328 -1.6412 1498 1 O 3.77154 16.8235 18.5878 -0.000975634 -0.00409698 0.00679477 -1.12319 11.0779 6.69794 1499 2 H 3.21552 17.5883 18.9131 0.00388492 0.00211794 0.000569688 -0.0574049 1.83382 -2.83919 1500 2 H 4.56024 17.1755 18.0839 0.0149659 -0.0125332 0.0257018 -5.76838 -2.2745 -7.37498 1501 1 O 10.8598 4.39114 16.0417 -0.000595745 0.00227653 0.00351242 -3.3423 9.77853 2.35753 1502 2 H 10.2072 4.00583 16.694 0.000204797 -0.0185054 -0.0079574 2.52629 -4.48596 -2.14762 1503 2 H 10.4668 5.20839 15.6203 -0.0257418 -0.0195816 -0.0155161 1.569 -1.74501 2.22332 1504 1 O 9.62971 18.6185 19.1731 -0.00158855 -0.000482355 0.00108176 -2.10032 1.12189 8.28446 1505 2 H 10.3696 17.984 19.3965 0.00443833 0.00184389 -0.0121582 1.12478 1.91813 -0.536681 1506 2 H 8.74913 18.1634 19.3049 0.00251978 -0.0087483 0.000165934 1.07921 -3.22902 -4.03483 1507 1 O 18.1481 8.53515 0.0717975 -0.00588872 -0.00169856 0.00202761 2.1164 0.731456 -5.17579 1508 2 H 17.615 7.69486 0.170073 -0.0236932 0.00893252 -0.00370106 -6.2801 5.37376 -0.525309 1509 2 H 17.8594 9.01824 24.2147 0.031877 -0.00996573 -0.0160371 2.0909 1.14356 4.88894 1510 1 O 20.0109 14.2356 24.0824 0.00325047 -0.00462604 -0.00435503 -2.69369 4.83106 7.53165 1511 2 H 20.6552 13.7825 24.6984 0.00931483 -0.017184 -0.0199169 -1.41871 -3.9047 -2.95521 1512 2 H 20.4966 14.9165 23.5343 0.00063738 -0.00411269 -0.00609008 2.84933 -6.25727 -5.02354 1513 1 O 23.3597 23.7831 15.414 -0.00288652 0.00664409 -0.00419998 -3.53156 -0.799432 -12.1149 1514 2 H 24.034 24.4657 15.1324 -0.00594899 0.0113293 -0.000263286 -0.408787 2.19436 4.48544 1515 2 H 23.001 24.0214 16.3165 0.000419229 -0.00344513 -0.000210625 1.49144 -8.26222 1.78364 1516 1 O 12.1237 21.234 20.8533 -0.00869449 0.00294531 0.00423402 -1.74558 -1.12387 -0.398748 1517 2 H 13.0303 20.8156 20.8005 -0.0208101 -0.0228204 0.000585335 -4.91005 -6.10756 2.25983 1518 2 H 11.9278 21.7141 19.9983 -0.00516787 -0.00520266 -0.00119187 5.45609 4.6354 1.6019 1519 1 O 24.0234 0.288169 3.63186 0.00300818 0.00574671 -0.00735379 9.83399 2.0995 -8.72102 1520 2 H 23.5773 0.8924 2.97171 0.0100251 0.0216449 0.00237828 -4.51874 -4.22228 0.324265 1521 2 H 23.8786 24.3054 3.36307 0.00126969 0.0120223 -0.028832 3.77846 -0.185842 3.23249 1522 1 O 11.251 16.8872 0.480182 -0.00221797 -0.00392954 0.00348554 0.527832 -10.1096 -12.0573 1523 2 H 10.5253 17.3344 1.00297 -0.0077201 0.00916168 -0.0152106 6.17596 -2.46006 6.85289 1524 2 H 12.0043 17.5295 0.339014 -0.000737873 -0.00741132 -0.00467193 3.0018 -4.02922 0.725084 1525 1 O 1.90837 22.758 18.2635 0.00123541 0.00516627 0.00433289 -15.1056 15.6537 -9.44287 1526 2 H 1.88312 23.6543 18.7061 -0.00150214 0.00947578 -0.00445264 0.358718 -1.75705 4.56667 1527 2 H 2.81714 22.3562 18.376 0.00377543 0.010895 0.00463827 -4.98085 -5.97807 6.5316 1528 1 O 19.5535 16.2419 1.01713 0.00330883 -0.00676799 0.00413675 6.64422 -10.8567 7.42253 1529 2 H 19.8478 15.8647 1.89524 0.00726587 -0.0350338 -0.0093042 1.35004 -0.630345 -2.50216 1530 2 H 19.2493 15.4993 0.420597 0.014581 0.0109778 -0.0237134 3.8382 2.58847 -0.504145 1531 1 O 19.8736 0.866554 22.0011 0.00635328 0.00142469 0.00161851 -5.73351 14.776 4.6096 1532 2 H 20.6465 0.453967 22.483 0.000200847 -0.00891167 0.00266422 -2.50844 -6.5259 -3.30102 1533 2 H 20.171 1.17696 21.0983 0.0083088 -0.0152528 -0.00349851 -2.4223 -1.00208 -0.279636 1534 1 O 17.9005 16.8857 20.6831 -0.00153567 0.00367776 -0.00740011 5.6955 5.02541 7.37239 1535 2 H 18.1993 16.3287 21.4579 0.00193065 0.0117122 -0.0029133 -2.7503 -1.78244 -0.0900911 1536 2 H 17.962 16.3477 19.8425 0.00553758 -0.00144395 -0.00365248 -6.81979 -0.583105 0.727227 ITEM: TIMESTEP 50056 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.066783 24.9012 -0.066783 24.9012 -0.066783 24.9012 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2819 23.1585 20.9586 -0.000863205 -0.00297222 0.00387636 11.6239 6.60396 -0.863518 2 2 H 18.1438 23.3106 20.4751 -0.00349954 0.0192795 0.00603842 2.32818 -3.35996 4.04043 3 2 H 17.4582 23.0894 21.9405 0.00130741 -0.0215401 0.0022157 -1.85191 -3.8537 -0.711026 4 1 O 2.17887 19.1539 19.46 0.000985556 0.00338742 -0.00179538 7.25808 1.48139 -2.06697 5 2 H 2.26235 19.4777 18.5176 -0.0256817 -0.00365438 -0.00661136 -2.64014 -1.32267 1.06583 6 2 H 2.10545 19.9377 20.0765 -0.0164099 0.00737315 -0.00884892 0.130657 -2.17153 1.34435 7 1 O 4.1817 3.05447 0.895057 6.69273e-05 -0.00497239 0.00246512 -3.0892 -7.23645 4.47377 8 2 H 3.81012 2.20557 1.27079 -0.0114999 0.0157858 0.0380455 2.30797 3.26784 -0.452262 9 2 H 3.45845 3.55148 0.415704 0.00126857 -0.00396253 0.00159616 0.812718 -1.90599 -2.81803 10 1 O 6.77579 23.1126 -0.0456835 -0.000602553 -0.00471415 -0.00344013 -9.27236 4.97903 -15.722 11 2 H 7.07843 22.2673 0.394514 0.0214967 0.00346179 -0.00281445 -2.56667 3.83563 4.18838 12 2 H 7.23302 23.2103 24.0384 0.0137998 0.0179717 0.00650741 5.88422 2.51004 4.79366 13 1 O 7.5818 2.54072 4.34161 -0.00561128 0.00156593 -0.000125757 -4.12903 3.44036 -1.30816 14 2 H 8.35128 2.17165 3.82049 0.00372996 0.00913298 0.00824414 3.07228 0.0421464 5.87526 15 2 H 7.43327 1.98202 5.1575 -0.00859551 0.00045324 -0.00137332 -5.25886 1.43377 -0.140888 16 1 O 17.6041 15.0373 22.9007 0.00677689 0.00154878 -0.00287491 3.42929 -5.66824 -2.02339 17 2 H 18.3362 14.6367 23.4515 0.00973648 -0.00645343 -0.0125474 3.19934 1.64366 -3.28616 18 2 H 17.4936 14.5096 22.0586 -0.00978109 0.00303141 -0.0016869 -0.63782 0.716129 0.052515 19 1 O 14.2561 22.6252 23.0872 -0.00624807 -0.00173193 -0.00590222 -1.94429 2.17574 -1.78191 20 2 H 14.6916 21.9571 23.6904 -0.0137671 -0.00549272 -0.00454634 3.63148 -0.907683 -4.19871 21 2 H 14.1725 22.2399 22.1682 -0.00581197 -0.000647051 -0.00645029 -2.10401 3.45263 -1.36593 22 1 O 16.6165 1.74638 22.2808 -0.00300774 0.00568802 -0.0047314 7.65242 5.23838 -4.90307 23 2 H 16.3841 2.14721 21.3947 0.00166275 0.0319371 0.00585011 -2.20954 -1.72998 1.65235 24 2 H 17.6038 1.59567 22.3298 -0.00205714 0.0129636 -0.000354145 0.0155472 -2.63694 -2.71923 25 1 O 1.17029 3.66024 0.10385 -0.0024735 0.00651002 0.00244691 -0.257082 1.47791 -3.01529 26 2 H 0.562465 3.20446 24.4216 0.0199124 -0.00192323 -0.0126617 -0.10606 0.514405 2.49344 27 2 H 1.27228 4.62132 24.8153 0.00372381 0.00403423 -0.0045697 -0.0897121 0.309194 1.2911 28 1 O 6.25459 14.0261 3.89349 0.0014661 0.000789952 -0.003728 -6.24166 1.30181 -8.25633 29 2 H 6.97266 13.9983 3.19817 -0.00884588 0.00854793 -0.0147741 0.547365 -2.08907 1.47349 30 2 H 5.66928 14.8215 3.7365 -0.0296232 -0.024133 -0.014774 6.25546 0.809153 4.36697 31 1 O 8.80602 1.16335 21.6204 0.00681243 -0.0088534 0.000563333 2.64518 10.8254 -6.1286 32 2 H 9.15241 1.39781 20.7122 0.000721526 0.000935175 0.000700174 -6.16095 -8.65139 -4.8896 33 2 H 7.83336 1.38888 21.6746 0.0100499 0.00219733 0.0135981 0.0918609 -3.5456 3.2017 34 1 O 7.95093 8.77616 6.20314 -0.00521157 0.00468526 -0.00169479 -0.0574754 -4.94071 4.09994 35 2 H 8.64505 9.4593 5.97647 -0.0146382 0.0101531 -0.0143079 -0.0711076 -1.07934 0.488425 36 2 H 7.28865 9.17224 6.83906 0.0111719 -0.00492017 0.0214932 -1.27162 2.49539 -6.15027 37 1 O 7.48064 9.04136 23.9123 0.00695752 -0.00288368 0.00643249 -2.0497 -6.34613 4.81686 38 2 H 7.02819 9.03266 24.804 0.0136906 -0.0307048 0.00961906 0.0651058 -2.79687 -1.81245 39 2 H 8.46465 8.91425 24.0366 0.00703798 -0.0143511 -0.0055074 -0.135385 2.64704 -1.48578 40 1 O 17.2645 0.429337 15.478 -0.00124446 -0.00320104 0.00251848 -1.20211 7.04827 0.552973 41 2 H 17.6063 0.367636 14.5403 -0.00784252 -0.00515179 0.000189906 0.900309 -6.53064 0.941862 42 2 H 18.0354 0.42251 16.1149 0.00270566 -0.0136847 -0.00229111 -1.31831 1.2688 1.05678 43 1 O 19.8754 1.81422 2.88076 0.00462415 0.00242572 0.00215227 0.827838 -3.77882 3.1718 44 2 H 19.0773 2.17284 2.39679 0.0182271 0.0029217 -0.0200069 1.34119 -2.22521 -0.125061 45 2 H 19.8478 0.814685 2.87432 0.000276362 0.00246439 0.0078701 -0.806574 -0.158211 3.92184 46 1 O 23.825 1.06124 6.06022 -0.00375321 -0.00575395 0.00719421 -2.08726 8.03459 15.267 47 2 H 23.8466 0.966236 5.06503 0.0295898 0.00151353 0.00715317 -1.379 -7.89634 4.51908 48 2 H 23.0252 1.59915 6.32638 -0.00850184 -0.00116781 -0.0162119 0.648387 0.662742 -2.19657 49 1 O 22.29 8.81101 12.4392 0.0010879 0.00314387 -0.0019473 9.57527 -0.909791 -8.35417 50 2 H 22.264 7.81812 12.3235 -0.00510791 0.000217253 0.0242047 0.432948 1.50405 0.941357 51 2 H 21.3759 9.14367 12.6708 0.00731073 0.0125815 0.00917759 3.39639 1.23193 6.20123 52 1 O 2.45952 4.08385 22.1044 0.00051566 0.00376697 0.00216218 2.92778 -2.29357 6.69312 53 2 H 1.85137 3.35348 22.4152 -0.0150912 0.0145583 -0.00284263 1.58606 -0.744092 -1.08397 54 2 H 2.9086 3.805 21.2556 0.00260873 -0.00424983 0.0058376 -1.18556 2.38525 -0.953703 55 1 O 5.22279 9.22874 4.10658 0.00411184 0.00365195 -0.00295591 -1.76169 2.99757 9.76458 56 2 H 6.1243 9.62361 4.28334 0.00754804 -0.00626982 0.00201479 -1.84775 3.62785 0.201193 57 2 H 4.93737 9.4534 3.17495 0.0162343 -0.00193558 -0.00808001 -2.77885 0.520248 1.99302 58 1 O 11.3256 10.4798 8.54497 -0.00154831 -0.00339076 -0.0107717 6.58081 -8.16525 4.27667 59 2 H 11.4095 10.008 9.4226 0.00866795 0.022775 0.00236612 -9.26215 4.17668 1.11529 60 2 H 10.5964 10.0565 8.0074 -0.0114474 -0.0160186 0.0124616 1.20817 4.84241 -1.53101 61 1 O 6.31134 13.9196 20.2808 -0.00216896 0.000989914 -0.0023018 5.90191 -0.686485 0.926475 62 2 H 6.49588 13.7379 21.2466 0.00335471 0.0168592 -0.00032764 -2.39855 2.82756 0.459231 63 2 H 6.73289 13.2063 19.721 0.0256577 0.0117618 0.00483431 -0.790875 0.663843 2.25245 64 1 O 19.865 23.9635 3.31889 -0.00541329 0.00174647 -0.00225626 14.7726 11.1657 9.33507 65 2 H 19.9593 23.9156 4.31322 0.00209253 -0.00926135 -0.00344334 -3.06692 0.269016 0.557308 66 2 H 19.053 23.453 3.03617 -0.00204814 -0.00344584 -0.00271867 2.33923 0.805521 -3.46864 67 1 O 20.8713 8.44153 0.0525872 0.00362603 0.00321938 0.00357881 -4.05246 -0.475442 -12.6883 68 2 H 20.9609 8.8251 0.971677 0.000765251 0.00684975 0.00240144 6.13448 -0.674526 -1.16787 69 2 H 19.9036 8.39007 24.7737 0.002671 -0.0286833 0.013825 0.70014 0.270049 6.19672 70 1 O 4.49244 5.25996 2.64879 0.00152426 0.00118683 0.0032947 -1.51995 -0.760956 2.21253 71 2 H 3.79394 5.96534 2.52872 0.0100721 0.0094445 0.00165876 -0.113341 -0.770836 -1.49558 72 2 H 4.31739 4.50632 2.01534 0.00432722 0.0112029 -0.00946737 3.67655 0.419407 -0.498033 73 1 O 24.0295 8.83589 2.46597 0.00578767 0.00112109 0.00461244 -2.62825 -6.65871 5.49889 74 2 H 24.3607 7.89284 2.43696 -0.0192332 -0.00772524 0.00464576 0.054139 1.33563 2.7916 75 2 H 24.1773 9.21308 3.38017 -0.00261637 -0.00942513 0.0103987 1.98692 5.12821 -2.81458 76 1 O 10.3147 14.2696 13.8208 0.00555781 -0.00256206 -0.000345586 -1.64392 -1.93592 -1.86409 77 2 H 9.70663 14.3661 13.0329 0.00853283 -0.00668602 -0.00321355 2.71997 5.90058 -1.50645 78 2 H 9.88195 14.6725 14.6271 0.00504671 0.00708696 -0.00538984 1.77812 3.36867 -1.15235 79 1 O 17.2223 9.99516 6.2159 -1.84518e-05 0.00374279 -0.00717483 -4.12399 -8.87178 5.56583 80 2 H 17.1078 10.2707 7.17028 -0.0307312 -0.00750081 -0.00750039 8.2554 1.68748 -1.93757 81 2 H 17.4435 9.02088 6.17454 -0.00301538 0.00320429 -0.0117637 2.53334 0.111721 0.172323 82 1 O 9.79431 14.172 23.8656 0.00469875 0.00477107 -0.000939803 2.0749 8.9659 -4.98893 83 2 H 9.48826 14.6244 23.028 -0.00657239 -0.0142573 -0.00715956 0.593104 -0.00327418 0.67358 84 2 H 10.2358 14.8409 24.4635 -0.00449659 0.022281 -0.0136581 -1.92797 -0.0682085 -0.237986 85 1 O 9.79902 10.7272 5.91848 0.00165763 -0.00171764 0.00261695 2.51958 -3.8408 2.98205 86 2 H 10.7315 10.6042 5.57896 -0.00252525 -0.00084729 -0.00930585 -1.59755 -1.83557 -3.04977 87 2 H 9.30053 11.3426 5.30803 -0.00357941 0.00602524 0.0146358 0.106054 1.90033 3.23297 88 1 O 17.5255 2.33166 1.59295 -0.0010224 -0.00293569 0.00420844 -1.74762 6.73085 7.41955 89 2 H 16.7776 2.96729 1.78378 0.00577457 0.00710201 -0.00236515 -1.76466 0.176821 -7.39002 90 2 H 17.1902 1.39213 1.6617 -0.0170878 0.00167031 -0.0107492 -0.202459 1.28927 -5.17092 91 1 O 21.3061 9.32012 2.53591 -0.00446937 -0.00491933 -0.00101761 0.641158 -3.97156 3.44309 92 2 H 22.3039 9.26005 2.50923 -0.00373091 -0.00179309 0.0174085 -0.818357 -0.393052 -1.68378 93 2 H 20.9285 8.4521 2.8581 -0.00635663 0.00392248 0.0206444 -1.48207 3.91207 5.65219 94 1 O 7.56291 11.5167 19.6477 -0.00616108 0.0031162 0.0062198 -10.1935 1.65937 4.09136 95 2 H 7.01011 11.1893 20.414 -0.0156674 0.00446018 -2.3671e-06 -0.981345 -3.6995 -1.96682 96 2 H 7.06473 11.3742 18.7925 -0.00118152 0.0138299 0.00148366 1.82531 1.13911 -0.947957 97 1 O 0.728548 17.1278 20.4696 -0.00509617 0.00202057 -0.00104748 -0.601644 -1.0978 5.3206 98 2 H 24.7657 17.2334 20.1198 -0.00751449 -0.00541707 0.00299887 0.478076 -0.374459 -0.726299 99 2 H 1.26027 17.9469 20.2546 -0.00749415 -0.00111961 -0.0190876 1.46536 -3.243 -4.41387 100 1 O 9.52469 15.9916 16.3012 -0.00127261 -0.000534865 0.000776977 5.97778 1.75316 -0.919481 101 2 H 10.4514 16.3102 16.102 -0.00184799 -0.0151789 -0.0255891 -1.07552 -1.44743 1.47456 102 2 H 9.56746 15.0893 16.73 -0.00339691 -0.00177707 -0.00150977 -2.12542 0.506955 1.06729 103 1 O 1.2813 10.3355 18.1824 -0.00271821 -0.00127807 0.00692874 8.20217 3.97374 -5.9928 104 2 H 2.14688 10.8169 18.0451 -0.00536619 -0.00401967 -0.0199795 -2.04495 2.87608 5.34294 105 2 H 0.520849 10.9646 18.0217 -0.00575518 8.78931e-05 0.0264373 0.891221 0.357194 3.86633 106 1 O 3.31245 16.7957 23.3 0.00223894 0.00423357 0.00352951 0.818871 15.4525 -0.0469053 107 2 H 2.59476 17.1404 23.905 -0.00372276 0.00397397 -0.00330439 0.937335 -2.51497 2.77952 108 2 H 2.91216 16.1696 22.6311 0.00982938 -0.000648019 0.00348173 -0.0790452 1.26912 0.0234689 109 1 O 19.6242 9.83162 10.4821 -0.000248329 -0.00231538 -0.00121906 -6.88685 0.00479039 -1.11322 110 2 H 19.0778 9.74705 11.3152 -0.0109629 -0.00169846 -0.00812777 -1.14845 -1.72881 -1.13109 111 2 H 19.6679 8.94554 10.0207 0.00452091 -0.00238426 -0.000737197 2.60054 0.212806 -0.168313 112 1 O 13.4796 13.8505 17.0674 -0.000581863 0.00887529 -0.000256585 -5.79308 10.6008 -2.19784 113 2 H 13.4987 13.5367 18.0166 0.0135162 0.0249788 0.00486487 -2.91385 -3.95547 -2.8009 114 2 H 12.8767 14.6446 16.991 -0.0145907 -0.00240957 -0.00788866 2.51974 2.19401 4.43954 115 1 O 17.0017 9.47757 3.52789 -0.00233475 0.00376906 -0.000263179 4.66377 -4.08149 2.8589 116 2 H 17.6803 9.80379 2.86989 -0.00447598 -0.0264293 -0.0175572 -3.35099 2.82298 2.33392 117 2 H 17.2587 9.77549 4.44716 0.0250896 0.00716663 -0.00895239 -4.4153 1.04765 -1.07839 118 1 O 21.4522 10.838 23.0219 0.000389592 0.00253302 -0.002389 1.6676 -8.005 0.709589 119 2 H 21.1849 10.1174 23.6616 0.0297548 -0.00634919 -4.8022e-05 1.48534 3.53041 1.66914 120 2 H 21.1546 10.592 22.0995 0.0100321 -0.0123802 -0.00157602 0.233772 -0.979919 0.905962 121 1 O 23.1195 15.3158 4.36814 0.00269353 0.00567956 0.00146613 -9.12898 -11.6053 1.59751 122 2 H 23.3643 14.7885 5.18175 0.0112858 0.0274538 0.0130384 3.46114 1.44972 -1.66605 123 2 H 23.7639 15.1104 3.63157 -0.0129265 -0.0240915 -0.0040019 -0.0810037 3.14435 3.1883 124 1 O 17.7236 10.2886 22.7112 0.00556321 0.00363514 -0.000976792 -7.85487 -1.54636 6.12315 125 2 H 16.8186 10.7057 22.7947 -0.00147937 -0.0131514 0.00716465 0.674551 0.220281 0.545357 126 2 H 17.6917 9.55663 22.0307 0.0074182 -0.0124654 0.0161222 3.86769 6.75351 -5.27532 127 1 O 2.66306 14.1058 24.0677 0.00271912 -0.00492588 -0.00475262 5.3519 -18.6119 11.2067 128 2 H 2.76006 14.7023 -0.103507 -0.00580756 -0.00579617 -0.00299398 2.82888 0.0227297 -0.667442 129 2 H 2.58578 14.6635 23.2413 -0.0128343 -0.00350353 -0.00236746 -7.85456 -3.50642 0.578633 130 1 O 8.2286 17.1433 24.2918 -0.00552211 0.00124101 0.00512681 -2.66735 -8.95809 -0.542854 131 2 H 8.84009 17.0132 0.10424 -0.00353473 -0.00488737 0.00261327 1.0884 0.918742 -0.861105 132 2 H 8.65094 16.7608 23.4701 -0.0165042 -0.0107766 0.0049807 2.68285 8.3292 -1.97569 133 1 O 16.0275 6.70303 21.2248 -0.000383601 0.00252014 -0.00535252 11.1902 -2.42835 1.98137 134 2 H 15.139 7.10032 21.4543 -0.00731818 -0.004556 -0.0197477 1.20688 0.404868 -1.90611 135 2 H 16.3122 6.08002 21.9532 -0.00690537 0.00524317 -0.000409279 -2.68905 -2.52103 -0.759428 136 1 O 13.3678 5.39883 17.6326 0.00173206 -0.00610378 0.00609654 -12.6051 -12.437 -0.279859 137 2 H 13.3408 6.22845 18.1902 0.0113485 0.0078779 -0.014229 5.71972 1.29008 -5.7492 138 2 H 12.4454 5.18156 17.3134 0.00281645 0.00981756 -0.00796659 0.178063 3.34322 -2.35713 139 1 O 18.458 18.561 1.54427 0.000473399 0.00105302 -0.00502821 -7.13968 5.87191 -5.67025 140 2 H 17.6962 18.3681 0.925995 0.00946462 0.00100227 -0.0162009 -4.13192 1.94625 4.42186 141 2 H 19.1258 17.8186 1.49208 0.0090209 0.00881254 -0.00723698 -4.57321 -2.9978 0.34303 142 1 O 16.1196 4.68174 23.2613 0.000455075 -0.000261 0.00881845 -2.43373 -1.30853 -1.19018 143 2 H 16.4163 3.74998 23.0521 0.00575341 0.00310331 0.00109016 -0.185806 -0.29497 1.75075 144 2 H 15.1497 4.67612 23.5041 -0.00375224 -0.00536272 -0.0079119 0.216384 1.38255 -1.58849 145 1 O 23.3808 14.9812 17.6789 0.00642063 -0.00757511 -0.00301527 1.49017 -2.83432 7.78369 146 2 H 24.2917 15.2452 17.3617 0.00164389 0.00679615 -0.00494113 -0.787686 -2.10331 -2.01957 147 2 H 23.2019 15.4039 18.5673 -0.00242953 -0.00217161 -0.00732149 0.171286 4.8362 -2.17336 148 1 O 24.2453 5.10222 5.86227 0.00261698 -0.00543486 6.98444e-05 5.87476 6.75742 11.4395 149 2 H 24.1006 5.60098 6.71677 -0.00133902 0.00904606 -0.00896141 5.9728 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-15.6853 15.3494 -9.82711 1526 2 H 1.88232 23.6627 18.7022 -0.00129938 0.00876141 -0.00251837 0.618937 -1.68951 4.75505 1527 2 H 2.82045 22.3653 18.3817 0.00171905 0.00840917 0.00732646 -4.9289 -6.0045 6.4181 1528 1 O 19.5565 16.2347 1.02204 0.0034899 -0.00705255 0.00430844 7.178 -10.8526 5.67545 1529 2 H 19.8549 15.8294 1.88604 0.00773421 -0.0350784 -0.0102507 0.902892 0.432447 -2.05377 1530 2 H 19.2642 15.5106 0.39749 0.0161116 0.0119975 -0.0237345 3.5291 2.31893 0.413963 1531 1 O 19.8794 0.868857 22.0022 0.00621013 0.00180487 0.00173406 -5.26292 14.2872 4.21457 1532 2 H 20.6457 0.444411 22.4844 -0.000889515 -0.0115346 0.00133008 -2.74515 -6.10755 -3.1283 1533 2 H 20.1784 1.16217 21.0942 0.00724432 -0.0155622 -0.00358495 -2.71053 -0.481091 -0.135163 1534 1 O 17.8987 16.8892 20.6753 -0.00138788 0.00381034 -0.00720204 5.61877 5.08477 7.83229 1535 2 H 18.2003 16.3398 21.4545 0.000800753 0.0109169 -0.00296781 -2.69462 -2.05527 -0.171132 1536 2 H 17.9658 16.3459 19.8385 0.00269444 -0.0016801 -0.00337528 -6.88152 -0.553954 0.610122 ITEM: TIMESTEP 50057 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0658035 24.9002 -0.0658035 24.9002 -0.0658035 24.9002 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2808 23.1547 20.9618 -0.000559704 -0.00280171 0.00385748 11.5941 6.46296 -0.616029 2 2 H 18.1403 23.3283 20.4813 -0.00247979 0.0178572 0.00771109 2.5871 -3.50394 4.01508 3 2 H 17.4587 23.0662 21.9418 0.000501164 -0.0230123 0.00189467 -2.0334 -3.22729 -0.837017 4 1 O 2.18076 19.1568 19.4576 0.00114601 0.0034179 -0.00185984 5.00319 0.818606 -2.84599 5 2 H 2.23692 19.4732 18.5108 -0.0264798 -0.00416676 -0.00609666 -1.19 -1.14389 1.41789 6 2 H 2.08988 19.944 20.0674 -0.0161301 0.00643852 -0.00821019 1.22708 -2.33585 1.73825 7 1 O 4.18237 3.05014 0.898485 -9.84669e-06 -0.00515178 0.00257936 -2.78265 -6.43644 4.24029 8 2 H 3.79977 2.22284 1.30962 -0.0104999 0.0170708 0.0377051 2.51687 2.91407 -1.20983 9 2 H 3.46059 3.54782 0.417657 0.00154151 -0.0047738 0.000501148 0.501569 -2.00045 -2.45874 10 1 O 6.77551 23.1071 -0.0483514 -0.00081564 -0.00456922 -0.00385616 -7.01773 6.14786 -16.0621 11 2 H 7.09981 22.2708 0.393512 0.0201376 0.00492849 -0.00108645 -3.99398 3.22902 4.13887 12 2 H 7.24845 23.2279 24.045 0.0160125 0.0189131 0.00848202 4.76851 2.01534 4.71635 13 1 O 7.57651 2.54311 4.3421 -0.00570824 0.00164977 -0.000161655 -3.23435 2.95717 -1.43594 14 2 H 8.35596 2.1816 3.83062 0.00491536 0.00911194 0.0106557 2.63687 -0.148864 5.73904 15 2 H 7.42397 1.98359 5.15667 -0.0107629 0.00102084 -0.00146195 -5.17882 1.30068 -0.285293 16 1 O 17.6105 15.0386 22.897 0.00686037 0.00140062 -0.00293476 2.89239 -5.67608 -2.52686 17 2 H 18.3462 14.6304 23.4374 0.0110027 -0.00574535 -0.0138533 2.89567 1.77171 -2.9986 18 2 H 17.4833 14.5126 22.0562 -0.0099498 0.00329282 -0.00165513 -0.169387 0.541592 0.101519 19 1 O 14.2496 22.6227 23.0804 -0.00629592 -0.0016888 -0.00594778 -1.65745 1.13841 -1.64775 20 2 H 14.6784 21.9507 23.6841 -0.0122055 -0.00587384 -0.00628948 3.90047 -0.925352 -4.19719 21 2 H 14.1661 22.2392 22.1607 -0.00665978 0.00077783 -0.007016 -1.9774 3.41292 -1.35597 22 1 O 16.6133 1.75298 22.2752 -0.00280529 0.00582826 -0.00484872 7.85814 5.43356 -4.02533 23 2 H 16.385 2.17959 21.4002 0.000730129 0.0311458 0.00648067 -2.28487 -2.10083 1.38234 24 2 H 17.6013 1.60894 22.3281 -0.0020243 0.0118701 -0.00157358 0.143855 -2.63933 -3.15589 25 1 O 1.1687 3.66745 0.107224 -0.00246821 0.00653586 0.00236466 0.684428 0.438434 -3.29736 26 2 H 0.583286 3.20336 24.4086 0.0196343 -0.0016213 -0.0115361 -1.24563 0.9414 2.93711 27 2 H 1.27686 4.62603 24.81 0.00362918 0.00418173 -0.0039775 -0.368383 0.399127 1.56482 28 1 O 6.25646 14.0268 3.89033 0.00129036 0.000788184 -0.00395365 -7.21096 -1.44425 -8.96568 29 2 H 6.96436 14.0062 3.18442 -0.0085346 0.00774867 -0.0141206 0.957538 -1.76676 1.6836 30 2 H 5.64148 14.7973 3.72331 -0.0268138 -0.0233889 -0.0128449 7.29784 2.79038 4.93624 31 1 O 8.81315 1.15552 21.6202 0.00687534 -0.00857046 0.000412235 2.10265 10.8943 -5.43178 32 2 H 9.15211 1.39782 20.7112 -0.00179893 -0.00266098 -0.00132169 -5.98318 -8.67566 -4.85227 33 2 H 7.84379 1.39121 21.6882 0.0100656 0.000714357 0.0147349 -0.022205 -3.60072 2.26746 34 1 O 7.94607 8.78106 6.20199 -0.00521262 0.00455186 -0.00159826 0.0255112 -5.30387 3.29795 35 2 H 8.6307 9.46946 5.96276 -0.0145725 0.00965522 -0.0140033 0.395973 -1.32521 0.98737 36 2 H 7.29996 9.16809 6.85971 0.0105783 -0.00388933 0.0190395 -1.59474 2.47414 -5.6846 37 1 O 7.48796 9.03866 23.9179 0.00690152 -0.00306189 0.00655676 -2.29655 -7.25546 4.62716 38 2 H 7.04232 9.00164 24.8123 0.0137147 -0.0316446 0.00883804 0.0429512 -1.71306 -1.95613 39 2 H 8.47197 8.90072 24.0299 0.00700437 -0.0130808 -0.00603086 -0.0306432 3.48175 -1.03307 40 1 O 17.2629 0.427168 15.4803 -0.00128408 -0.00302359 0.00252895 -1.81605 6.5516 0.22393 41 2 H 17.5982 0.362074 14.5405 -0.00748803 -0.00782962 0.000580185 0.812212 -6.36831 0.938419 42 2 H 18.0374 0.410029 16.1125 0.00214506 -0.0130373 -0.0018268 -1.38424 1.85827 1.18165 43 1 O 19.8795 1.81743 2.8837 0.00465017 0.00232254 0.00222081 1.11957 -4.13397 2.04983 44 2 H 19.0953 2.1761 2.37754 0.0186317 0.00196481 -0.0198354 0.597477 -2.38686 0.962815 45 2 H 19.8473 0.818027 2.88375 -0.000120516 0.00241473 0.00954262 -1.10577 -0.0824859 4.13187 46 1 O 23.8203 1.05649 6.06811 -0.00380491 -0.00555512 0.00756724 -1.83202 7.22353 13.1939 47 2 H 23.875 0.967009 5.0737 0.0287673 -0.00174848 0.00892465 -2.60071 -7.82109 4.01184 48 2 H 23.016 1.59897 6.31019 -0.00813082 -0.000901536 -0.0169966 1.14417 0.620845 -1.57497 49 1 O 22.2905 8.81443 12.4371 0.00132349 0.00312084 -0.00214242 8.43131 -0.880382 -6.54951 50 2 H 22.2582 7.81901 12.3479 -0.00477706 0.000876337 0.0243293 1.16407 1.67133 -0.355177 51 2 H 21.3833 9.15677 12.6813 0.00869365 0.0130127 0.0115654 3.26235 0.838403 5.29809 52 1 O 2.46085 4.08824 22.1059 0.000598294 0.00370489 0.00233548 3.38684 -2.48844 6.54028 53 2 H 1.83744 3.3686 22.4114 -0.0144511 0.0142487 -0.00330117 1.50694 -0.75576 -1.12365 54 2 H 2.91171 3.80192 21.2606 0.00208708 -0.00321111 0.00538392 -1.32931 2.62188 -1.23556 55 1 O 5.22744 9.23268 4.10441 0.00406705 0.00372119 -0.00269729 -1.70137 2.26338 10.0404 56 2 H 6.13196 9.61831 4.28603 0.00678322 -0.00470651 0.00209298 -1.84158 3.90793 0.174378 57 2 H 4.95361 9.45181 3.16801 0.0150564 -0.00165579 -0.00725178 -2.90603 0.828928 2.00213 58 1 O 11.3242 10.4765 8.53456 -0.00137068 -0.00360711 -0.0106421 7.01787 -8.34875 5.73319 59 2 H 11.4163 10.0319 9.42544 0.00491598 0.0243533 0.00272679 -8.82013 3.41443 0.621054 60 2 H 10.5853 10.0417 8.01989 -0.0109102 -0.0140005 0.0116483 1.38675 4.89032 -2.39472 61 1 O 6.30973 13.9204 20.2778 -0.00200581 0.000978143 -0.0022735 6.59488 -0.222794 1.25957 62 2 H 6.4992 13.7553 21.2457 0.00230331 0.0179891 -0.000149676 -2.66914 2.60654 0.398403 63 2 H 6.75883 13.2181 19.7257 0.0251838 0.0119157 0.00579167 -1.50741 0.0708439 2.35738 64 1 O 19.8592 23.9645 3.31747 -0.00503044 0.00203747 -0.00201075 14.5555 11.0721 9.46113 65 2 H 19.9602 23.9055 4.31053 0.000794053 -0.00907994 -0.0031895 -3.19043 0.610381 0.667705 66 2 H 19.0509 23.4489 3.03346 -0.00109698 -0.00309102 -0.00412888 2.24471 0.906016 -3.32427 67 1 O 20.8742 8.44505 0.0569703 0.00350778 0.00319684 0.00323867 -5.02382 -1.27748 -13.3569 68 2 H 20.9623 8.83209 0.974734 0.00338209 0.00649433 0.00193604 6.47318 -1.0419 -1.07582 69 2 H 19.9059 8.36176 24.7879 0.00297165 -0.0283553 0.0163749 0.746851 1.32714 6.08063 70 1 O 4.49457 5.2617 2.65288 0.00148415 0.00117829 0.00334093 -1.56128 0.0964979 1.29248 71 2 H 3.80467 5.97513 2.53085 0.00999212 0.00910825 0.00103019 -0.277902 -0.854694 -1.53391 72 2 H 4.32311 4.51823 2.00658 0.00583571 0.0113151 -0.00957498 3.58894 0.114466 -0.0149382 73 1 O 24.0343 8.8372 2.47144 0.00569633 0.000943121 0.00475244 -4.40996 -6.96198 5.16506 74 2 H 24.3405 7.88575 2.44297 -0.0190404 -0.00713138 0.00582256 0.886241 1.53009 2.8756 75 2 H 24.1741 9.20497 3.3907 -0.00165521 -0.00726094 0.00924637 2.64553 5.30448 -2.74358 76 1 O 10.3204 14.2668 13.8203 0.00551343 -0.00260714 -0.000394022 -1.80089 -1.48775 -1.83679 77 2 H 9.71594 14.3605 13.0293 0.00965177 -0.00430908 -0.00384296 2.66618 5.55552 -1.52427 78 2 H 9.88757 14.6802 14.6213 0.00576997 0.00839337 -0.0058556 1.70368 2.92158 -1.08858 79 1 O 17.2219 9.99898 6.20928 -0.000134909 0.0035077 -0.00703622 -4.78185 -9.14137 5.10005 80 2 H 17.0784 10.2637 7.16279 -0.0270593 -0.0067591 -0.00810257 9.4538 1.89048 -0.959414 81 2 H 17.4406 9.02437 6.1633 -0.00193507 0.00324829 -0.0116295 2.6734 0.0984213 0.480798 82 1 O 9.79925 14.1767 23.8637 0.00475528 0.00500233 -0.00106956 2.20483 8.67549 -4.92573 83 2 H 9.48204 14.61 23.0202 -0.00630182 -0.0142142 -0.00686484 0.714347 0.219143 0.750596 84 2 H 10.2311 14.863 24.4488 -0.0052613 0.0221994 -0.0137276 -1.75382 -0.338049 -0.0885752 85 1 O 9.80092 10.7256 5.92165 0.00171388 -0.00180967 0.00268683 1.76677 -3.18082 2.33808 86 2 H 10.7288 10.6031 5.56956 -0.00319532 -0.00165721 -0.0104728 -1.62945 -2.06617 -2.56747 87 2 H 9.29721 11.3491 5.3239 -0.00341616 0.00679863 0.0158915 0.682555 1.82242 2.80864 88 1 O 17.5241 2.32961 1.59811 -0.00107753 -0.00276023 0.00438511 -2.45936 6.71434 6.05229 89 2 H 16.7826 2.97517 1.78072 0.00508432 0.00714851 -0.00531348 -1.56436 0.0430533 -6.81386 90 2 H 17.1727 1.39494 1.65072 -0.0169625 0.00218995 -0.0127261 0.816352 1.2134 -4.34774 91 1 O 21.301 9.31539 2.53572 -0.0044551 -0.00501813 -0.000903398 0.491116 -3.53829 5.3005 92 2 H 22.2992 9.25842 2.52707 -0.00404927 -0.00194451 0.0165619 -0.713369 -0.335449 -2.40575 93 2 H 20.9211 8.45715 2.88067 -0.00693606 0.00554257 0.022752 -1.30595 3.8913 4.4904 94 1 O 7.557 11.5199 19.6534 -0.00642225 0.0031667 0.00631804 -9.72227 2.17318 3.36386 95 2 H 6.99467 11.193 20.4129 -0.0159816 0.00290341 -0.000786323 -0.523632 -3.80372 -1.81033 96 2 H 7.06435 11.3884 18.7933 -0.000472213 0.0142306 0.00114475 1.59286 0.783586 -0.685799 97 1 O 0.72436 17.1294 20.468 -0.00510691 0.00198839 -0.000913547 -0.172175 -1.38137 4.9316 98 2 H 24.7573 17.2275 20.122 -0.00730163 -0.00547078 0.00268871 0.551875 0.118807 -0.769797 99 2 H 1.25395 17.9447 20.234 -0.00684347 -0.00250877 -0.0207308 1.67404 -3.44945 -3.49221 100 1 O 9.52373 15.9908 16.3017 -0.00111433 -0.000487978 0.000736738 6.13891 1.83745 -2.16494 101 2 H 10.4494 16.2945 16.0764 -0.00223194 -0.0157082 -0.0247273 -0.773303 -1.09418 2.69276 102 2 H 9.56384 15.0874 16.7284 -0.00430383 -0.00152964 -0.00100967 -2.24226 0.686239 1.34311 103 1 O 1.27956 10.3344 18.1888 -0.00251656 -0.0011749 0.00677378 7.24362 3.92767 -5.9211 104 2 H 2.14189 10.8136 18.0258 -0.00610615 -0.00284127 -0.0177211 -1.51708 2.80388 5.54987 105 2 H 0.516212 10.9648 18.0485 -0.00531204 0.000230747 0.0279115 1.24719 0.331037 3.22145 106 1 O 3.31541 16.7998 23.3027 0.0022591 0.00463344 0.0035261 0.702435 15.0889 -0.246631 107 2 H 2.59201 17.1435 23.9014 -0.00332851 0.00292164 -0.00212242 0.964334 -2.55753 2.91719 108 2 H 2.92272 16.1689 22.6337 0.00978154 -8.95539e-05 0.00346078 -0.157186 1.42197 -0.126411 109 1 O 19.6233 9.82951 10.481 -0.000432654 -0.00231251 -0.00124745 -7.20704 0.235913 -1.04652 110 2 H 19.0661 9.74521 11.3069 -0.0113789 -0.00242992 -0.00856438 -0.849245 -1.79442 -0.96781 111 2 H 19.6724 8.94347 10.0202 0.00562025 -0.00230073 -0.000766939 2.69352 0.191054 0.0254407 112 1 O 13.4789 13.8594 17.0668 -0.000736838 0.00915463 -0.000314886 -6.05315 10.6798 -2.25828 113 2 H 13.5115 13.5608 18.0205 0.0122977 0.0232419 0.00374875 -2.96509 -4.42742 -2.57948 114 2 H 12.8626 14.6425 16.9836 -0.013506 -0.00139454 -0.00606005 2.71467 2.69785 4.3754 115 1 O 16.999 9.48151 3.52837 -0.00221736 0.00363918 -0.000204405 4.33518 -5.8861 1.63821 116 2 H 17.6747 9.77815 2.85356 -0.0057736 -0.0251284 -0.0165555 -2.89846 3.46028 2.50267 117 2 H 17.2825 9.78309 4.43861 0.023174 0.00771623 -0.00936098 -4.8288 1.59619 -0.885045 118 1 O 21.4519 10.8405 23.0187 0.000451444 0.00231249 -0.00236389 3.05894 -8.88272 1.23265 119 2 H 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18.1356 8.5323 0.077289 -0.00572267 -0.00170961 0.00177044 4.15327 -1.1406 -4.58892 1508 2 H 17.5618 7.71804 0.163828 -0.0286563 0.0137815 -0.0043246 -5.53773 6.2725 -0.96727 1509 2 H 17.9236 8.9998 24.1852 0.0325773 -0.00885355 -0.011692 -0.413407 1.55823 5.48717 1510 1 O 20.0162 14.2263 24.0724 0.00316935 -0.00439026 -0.00398799 -0.372257 4.19726 6.37759 1511 2 H 20.6712 13.7448 24.6546 0.00763724 -0.0201169 -0.0219319 -2.62998 -3.12268 -1.83074 1512 2 H 20.499 14.9028 23.5164 0.00276853 -0.00907387 -0.0101369 2.23965 -5.65043 -4.64082 1513 1 O 23.3522 23.7947 15.4045 -0.00307959 0.00659413 -0.00477557 -3.81539 -1.14236 -9.76187 1514 2 H 24.0201 24.4885 15.1352 -0.00647516 0.0131028 0.00335353 -0.883335 2.06475 4.20645 1515 2 H 23.0016 24.0062 16.3168 0.0014815 -0.0100424 0.000876702 1.07315 -7.60126 0.807976 1516 1 O 12.1063 21.2386 20.8606 -0.00870933 0.00279625 0.00422554 1.16332 -4.50382 0.0218486 1517 2 H 12.9846 20.7643 20.8023 -0.0247517 -0.0267445 0.00223808 -4.51557 -3.31565 1.66008 1518 2 H 11.9221 21.7064 19.9963 -0.000677953 -0.00115675 0.000298042 5.38315 5.07906 1.99271 1519 1 O 24.0284 0.301459 3.61795 0.00358065 0.00588366 -0.00772562 11.9609 2.98752 -5.41764 1520 2 H 23.5918 0.933726 2.97802 0.00585038 0.0180566 0.00262484 -5.49104 -4.41026 0.293662 1521 2 H 23.8825 24.3275 3.30955 0.00412139 0.0116188 -0.0257415 3.07238 -0.780123 4.16793 1522 1 O 11.2468 16.8782 0.488132 -0.00218411 -0.00445735 0.00278888 0.806157 -9.97231 -14.417 1523 2 H 10.5153 17.35 0.98026 -0.00256876 0.00711862 -0.0086829 6.18554 -2.47584 8.74571 1524 2 H 12.0054 17.5107 0.332189 0.00167992 -0.0105595 -0.00359291 2.78416 -3.52081 1.81151 1525 1 O 1.91149 22.7677 18.2709 0.000420168 0.005968 0.00382387 -15.8867 14.8684 -9.9019 1526 2 H 1.88197 23.6703 18.7002 -0.00100766 0.00807729 -0.000533069 0.787375 -1.61174 4.81171 1527 2 H 2.8219 22.3716 18.3899 -0.000324158 0.00593602 0.00991676 -4.91639 -5.91615 6.0579 1528 1 O 19.5595 16.2272 1.02732 0.00368351 -0.00733329 0.00443317 7.59557 -10.5515 3.82373 1529 2 H 19.8623 15.7941 1.87619 0.00802574 -0.0346911 -0.0109862 0.497256 1.45387 -1.48397 1530 2 H 19.2805 15.5228 0.374784 0.0175135 0.01287 -0.0233763 3.21616 1.878 1.32593 1531 1 O 19.885 0.871755 22.0033 0.00607949 0.00216902 0.00183943 -4.78523 13.5438 3.82695 1532 2 H 20.6436 0.432548 22.4843 -0.00207312 -0.0139442 7.22462e-05 -2.95701 -5.49518 -2.93282 1533 2 H 20.1844 1.14739 21.0899 0.00606365 -0.015644 -0.00361353 -2.9822 0.0958167 -0.000425115 1534 1 O 17.8969 16.8927 20.6675 -0.00124264 0.00394297 -0.0069929 5.50118 5.02313 8.22831 1535 2 H 18.2001 16.35 21.4507 -0.00030226 0.010018 -0.00305372 -2.62024 -2.28175 -0.241043 1536 2 H 17.9666 16.3438 19.8347 -0.000167088 -0.00188711 -0.00314361 -6.90707 -0.442471 0.508083 ITEM: TIMESTEP 50058 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0645874 24.899 -0.0645874 24.899 -0.0645874 24.899 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2799 23.151 20.9648 -0.00025694 -0.00263637 0.00384509 11.5653 6.21135 -0.373017 2 2 H 18.1378 23.3443 20.4891 -0.00137111 0.0163903 0.00936041 2.75618 -3.57549 3.9262 3 2 H 17.4583 23.0415 21.9426 -0.000379561 -0.0242028 0.00152929 -2.21029 -2.49281 -0.924651 4 1 O 2.18296 19.1595 19.455 0.00124778 0.00342659 -0.00194231 2.76793 -0.19038 -3.44137 5 2 H 2.21118 19.4682 18.5044 -0.0266706 -0.00456014 -0.00545699 0.288684 -0.748623 1.66811 6 2 H 2.07501 19.9493 20.0588 -0.0154062 0.00546465 -0.00742294 2.27153 -2.36059 2.06022 7 1 O 4.18313 3.04582 0.902242 -7.82888e-05 -0.00530908 0.00268703 -2.45126 -5.53848 3.96623 8 2 H 3.79063 2.24151 1.34816 -0.00942342 0.0181896 0.0370599 2.67647 2.4648 -1.92426 9 2 H 3.46311 3.54349 0.418817 0.0016899 -0.00561594 -0.000440685 0.212361 -2.0538 -2.07937 10 1 O 6.77515 23.1016 -0.0512033 -0.000968998 -0.00439073 -0.00427684 -4.70146 7.55062 -16.0676 11 2 H 7.11964 22.2754 0.394456 0.0181991 0.00609746 0.000570732 -5.3591 2.39976 3.84621 12 2 H 7.26596 23.2462 24.0533 0.0177482 0.019618 0.0103985 3.58358 1.36788 4.51146 13 1 O 7.57123 2.54576 4.34271 -0.00578187 0.00171947 -0.000200575 -2.33542 2.35497 -1.53872 14 2 H 8.36182 2.19168 3.84331 0.00591284 0.00901381 0.0130061 2.16571 -0.330041 5.57797 15 2 H 7.41262 1.9859 5.15585 -0.0128818 0.00153527 -0.00161312 -5.02293 1.17719 -0.442092 16 1 O 17.6169 15.0397 22.893 0.00693163 0.00125319 -0.00300795 2.48437 -5.61312 -3.03919 17 2 H 18.3572 14.6248 23.4219 0.0121336 -0.00498802 -0.0150295 2.54591 1.88096 -2.65895 18 2 H 17.4728 14.5158 22.0536 -0.00993247 0.00347057 -0.00160176 0.25959 0.312619 0.15674 19 1 O 14.2432 22.62 23.0734 -0.00633468 -0.00167306 -0.00598992 -1.23971 0.0836931 -1.51192 20 2 H 14.6667 21.9437 23.6758 -0.0105585 -0.00626596 -0.00802891 4.04318 -0.959963 -4.1792 21 2 H 14.1589 22.2397 22.1525 -0.00746489 0.0021814 -0.00757006 -1.89717 3.349 -1.30877 22 1 O 16.6102 1.75991 22.2694 -0.00259667 0.00597228 -0.00494377 8.12537 5.51836 -3.19229 23 2 H 16.3849 2.2113 21.4061 -0.000229872 0.0302085 0.0069946 -2.34093 -2.43639 1.08946 24 2 H 17.5988 1.62132 22.3249 -0.00193858 0.0107929 -0.002969 0.270495 -2.55874 -3.5662 25 1 O 1.16734 3.67485 0.110745 -0.00243801 0.00653555 0.00227799 1.65135 -0.531948 -3.35612 26 2 H 0.603815 3.20284 24.3965 0.0188901 -0.00115195 -0.010262 -2.35284 1.32104 3.20932 27 2 H 1.2815 4.63106 24.8052 0.00341791 0.00436466 -0.0032902 -0.651982 0.479457 1.7493 28 1 O 6.25825 14.0274 3.88709 0.00109513 0.000714266 -0.00419467 -7.73256 -4.21694 -9.42446 29 2 H 6.95655 14.0135 3.17155 -0.00806854 0.00709207 -0.0133977 1.29372 -1.40198 1.80886 30 2 H 5.61684 14.7743 3.71234 -0.0236353 -0.0218342 -0.0107288 8.03393 4.71566 5.26795 31 1 O 8.82041 1.14819 21.6196 0.0069242 -0.00828784 0.000276102 1.56111 10.8095 -4.98312 32 2 H 9.14939 1.39443 20.7081 -0.0042275 -0.00626644 -0.00328498 -5.7165 -8.69372 -4.60602 33 2 H 7.85429 1.39225 21.7025 0.0100362 -0.00076826 0.0154936 -0.126012 -3.54304 1.37836 34 1 O 7.94129 8.7859 6.20104 -0.00521357 0.00440976 -0.00152233 -0.0427946 -5.61159 2.52535 35 2 H 8.61658 9.47913 5.94959 -0.0143064 0.00905898 -0.0134981 0.895712 -1.55397 1.45587 36 2 H 7.3107 9.16503 6.87811 0.00987035 -0.00288637 0.0167858 -1.82319 2.36076 -5.18659 37 1 O 7.49531 9.03583 23.9234 0.00683946 -0.00326322 0.00667222 -2.52281 -8.10852 4.13265 38 2 H 7.05656 8.96997 24.8195 0.0137269 -0.032122 0.00802153 0.00670174 -0.565779 -1.98378 39 2 H 8.47935 8.88871 24.0225 0.00701682 -0.0114795 -0.00633632 0.0859373 4.24206 -0.434595 40 1 O 17.2611 0.425398 15.4825 -0.00134006 -0.00286024 0.00253081 -2.45112 5.97226 -0.108347 41 2 H 17.5904 0.354097 14.5411 -0.00717554 -0.0104224 0.000978309 0.698404 -6.11831 0.979362 42 2 H 18.0387 0.398547 16.1106 0.0015662 -0.0121521 -0.00131585 -1.40615 2.41522 1.28131 43 1 O 19.8834 1.82073 2.88687 0.00468521 0.00220957 0.00226142 1.51075 -4.53003 1.03148 44 2 H 19.1134 2.17857 2.35888 0.0187079 0.000951833 -0.0192259 -0.24303 -2.495 1.98721 45 2 H 19.8462 0.821555 2.89508 -0.000638304 0.0024033 0.0112903 -1.38887 0.0258076 4.28224 46 1 O 23.8154 1.05213 6.07647 -0.00385037 -0.005377 0.00788564 -1.60328 6.45738 11.0746 47 2 H 23.9022 0.964753 5.08417 0.0274654 -0.00495111 0.0104747 -3.6911 -7.60806 3.45022 48 2 H 23.0071 1.59925 6.29346 -0.00757226 -0.000654443 -0.0175152 1.55244 0.570262 -0.912179 49 1 O 22.2909 8.81789 12.4349 0.00153135 0.00310236 -0.00228846 7.44991 -0.565856 -4.59648 50 2 H 22.2527 7.82068 12.3722 -0.00416214 0.00157615 0.0238991 1.80181 1.69979 -1.73391 51 2 H 21.3918 9.17027 12.6939 0.0100004 0.0132596 0.0135555 3.02802 0.342346 4.28239 52 1 O 2.46247 4.09272 22.1074 0.000692778 0.00363763 0.00250374 3.83231 -2.69492 6.30225 53 2 H 1.82433 3.38357 22.4069 -0.013847 0.0139444 -0.00376928 1.41329 -0.719989 -1.12951 54 2 H 2.91445 3.8001 21.2648 0.00151129 -0.00208519 0.00482045 -1.44626 2.80495 -1.48286 55 1 O 5.23219 9.23674 4.10265 0.00402387 0.00377286 -0.00243163 -1.64452 1.64859 10.3048 56 2 H 6.13897 9.61469 4.28895 0.00602592 -0.00303946 0.00215265 -1.81168 4.12708 0.111692 57 2 H 4.96879 9.45061 3.16207 0.0138326 -0.00126553 -0.00642606 -3.00004 1.05245 1.98104 58 1 O 11.323 10.4729 8.52437 -0.00118395 -0.00382375 -0.0104753 7.27683 -8.18024 7.13305 59 2 H 11.4195 10.0571 9.42858 0.0013868 0.0255937 0.00286086 -8.18686 2.54573 0.0230873 60 2 H 10.5749 10.0289 8.03147 -0.0102981 -0.0119916 0.0104829 1.56976 4.79773 -3.22797 61 1 O 6.30841 13.9213 20.2748 -0.00182668 0.000980304 -0.0022369 7.12532 0.377627 1.56295 62 2 H 6.50153 13.7737 21.2447 0.00114836 0.0190223 -1.02358e-07 -2.89697 2.35912 0.322348 63 2 H 6.78425 13.2299 19.7313 0.024429 0.0118098 0.00679263 -2.14593 -0.588885 2.46134 64 1 O 19.8536 23.9655 3.31647 -0.00465534 0.0023255 -0.00176416 14.1828 10.9333 9.4178 65 2 H 19.9596 23.8954 4.30826 -0.000544918 -0.00876246 -0.00289456 -3.26129 0.925371 0.755433 66 2 H 19.0496 23.4449 3.02956 -0.000191987 -0.00268884 -0.00546681 2.11632 1.03374 -3.11916 67 1 O 20.8768 8.44862 0.0612386 0.00336522 0.00315573 0.0028834 -5.9159 -1.90088 -13.8461 68 2 H 20.9662 8.83872 0.977561 0.00612522 0.00597695 0.00150559 6.74101 -1.45523 -0.999412 69 2 H 19.9083 8.33407 24.8043 0.00328519 -0.0276194 0.0188585 0.761809 2.23743 5.87446 70 1 O 4.4968 5.26357 2.65719 0.00144295 0.0011925 0.00336245 -1.60548 0.977327 0.318073 71 2 H 3.81544 5.98469 2.53252 0.00984119 0.00873711 0.000387928 -0.455947 -0.939608 -1.5612 72 2 H 4.33048 4.53034 1.99802 0.00729644 0.0113 -0.00948701 3.44497 -0.194683 0.445172 73 1 O 24.0388 8.8384 2.47723 0.00555977 0.000759956 0.00488268 -6.09386 -7.05536 4.74425 74 2 H 24.3205 7.87937 2.45036 -0.018508 -0.00647399 0.00704207 1.69159 1.64203 2.99613 75 2 H 24.1719 9.19912 3.40025 -0.000437817 -0.00504607 0.00812615 3.22099 5.37167 -2.65988 76 1 O 10.3261 14.264 13.8197 0.0054653 -0.00263835 -0.000442957 -1.9389 -0.871011 -1.90126 77 2 H 9.72641 14.3572 13.0251 0.0107391 -0.00210733 -0.00446508 2.56633 5.05548 -1.47052 78 2 H 9.89394 14.6889 14.615 0.00646138 0.00949853 -0.00628515 1.62369 2.39747 -0.977053 79 1 O 17.2212 10.0026 6.20292 -0.000265242 0.003267 -0.00690923 -5.18369 -9.30335 4.68629 80 2 H 17.0528 10.2576 7.155 -0.022952 -0.00594673 -0.00830357 10.3533 2.02807 -0.0035467 81 2 H 17.4388 9.02797 6.15238 -0.00081128 0.00328575 -0.0113764 2.74235 0.0798492 0.746507 82 1 O 9.80428 14.1817 23.8614 0.00481503 0.00522557 -0.00119765 2.31383 8.34366 -4.85788 83 2 H 9.47617 14.5956 23.0124 -0.00598244 -0.0140785 -0.00654267 0.828682 0.44444 0.80621 84 2 H 10.2257 14.8849 24.4339 -0.00595163 0.0220098 -0.0137331 -1.56869 -0.590284 0.0710197 85 1 O 9.80291 10.7239 5.925 0.00175098 -0.00188325 0.00274059 1.05202 -2.42704 1.74429 86 2 H 10.7254 10.6012 5.55922 -0.00387489 -0.00256674 -0.0114349 -1.64259 -2.31487 -2.06083 87 2 H 9.29424 11.3564 5.34106 -0.00301192 0.00753422 0.0169553 1.2674 1.71711 2.30593 88 1 O 17.5225 2.32792 1.60362 -0.00115216 -0.00258403 0.00452306 -3.23579 6.78965 4.45076 89 2 H 16.787 2.98325 1.77503 0.00448682 0.00713301 -0.00800168 -1.31784 -0.122494 -6.13438 90 2 H 17.1554 1.39845 1.63814 -0.0164191 0.00265911 -0.0143268 1.81304 1.04556 -3.35598 91 1 O 21.2957 9.31063 2.53585 -0.0044453 -0.00510279 -0.000741848 0.30587 -2.88318 7.06343 92 2 H 22.2941 9.25671 2.54409 -0.00431668 -0.0020913 0.0154449 -0.572282 -0.370501 -2.98703 93 2 H 20.9131 8.46389 2.90528 -0.00743119 0.00712579 0.0243633 -1.07496 3.73297 3.25736 94 1 O 7.55092 11.5231 19.6591 -0.00666929 0.00322965 0.0063967 -9.10169 2.6075 2.58439 95 2 H 6.9791 11.1953 20.411 -0.0161016 0.00131941 -0.00149728 -0.043809 -3.82998 -1.61455 96 2 H 7.06473 11.4029 18.7937 0.000129354 0.0144795 0.000916601 1.30582 0.405882 -0.414188 97 1 O 0.72039 17.131 20.4663 -0.00510606 0.0019478 -0.000791361 0.291244 -1.74407 4.42221 98 2 H 24.7489 17.2216 20.1238 -0.00706425 -0.00531512 0.00236999 0.596723 0.634859 -0.767619 99 2 H 1.24855 17.9409 20.2118 -0.00611005 -0.0039646 -0.0219699 1.86419 -3.56305 -2.46388 100 1 O 9.52297 15.99 16.302 -0.000954357 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-0.897381 1488 2 H 20.469 22.2204 20.8467 0.0105744 0.00599305 0.0018552 -0.748957 2.60181 0.802843 1489 1 O 4.08891 21.6109 18.9661 0.00180583 -0.000571011 -0.00102575 16.4638 -2.69983 -0.807597 1490 2 H 4.54069 20.9133 18.4102 -0.0195689 -0.0184144 0.00387451 -2.66256 -0.881041 1.21932 1491 2 H 4.2427 21.4164 19.9347 0.00242604 0.00596977 0.000283352 -2.39254 -2.11967 0.0359788 1492 1 O 1.86156 24.7775 0.262714 0.00382272 -0.00176352 0.00572207 -8.98782 -3.68826 4.14318 1493 2 H 2.3638 0.00655562 1.10561 -0.00212061 -0.000658706 0.00912179 2.8405 3.30586 -2.66463 1494 2 H 0.918127 25.0951 0.356939 0.010826 0.0246864 -0.0120529 1.08766 -4.18285 3.36963 1495 1 O 12.307 16.5206 15.6878 -0.00357703 0.00587729 -0.000430775 -9.78313 -1.13408 -0.0157913 1496 2 H 12.1526 16.9196 14.7841 -0.00660856 -0.00385116 -0.00431223 2.70635 1.72066 0.490839 1497 2 H 12.5196 17.2472 16.341 0.0181669 0.0110147 -0.0131302 6.09909 -3.72322 -0.50021 1498 1 O 3.77053 16.8115 18.6075 -0.00105089 -0.00326238 0.00726855 -0.578331 10.4117 4.75956 1499 2 H 3.22959 17.5967 18.9085 0.00420649 0.00415439 -0.00235847 0.538626 1.34334 -1.71316 1500 2 H 4.5966 17.1334 18.1451 0.00823136 -0.0144659 0.0158163 -5.02686 -0.889952 -8.28497 1501 1 O 10.8579 4.40091 16.0515 -0.000961222 0.00292045 0.00354056 -5.49988 6.36727 -1.76295 1502 2 H 10.2142 3.9453 16.6662 0.00453864 -0.0224033 -0.00935012 4.16141 -1.46478 0.0136213 1503 2 H 10.3938 5.14939 15.5781 -0.0230047 -0.020242 -0.0117119 2.65767 0.787813 3.85069 1504 1 O 9.62535 18.6157 19.1757 -0.00175172 -0.000424058 0.00175073 -2.09479 0.318918 8.70544 1505 2 H 10.3854 17.9918 19.3573 0.00575064 0.00434329 -0.0128267 0.971047 2.1081 -0.515181 1506 2 H 8.75959 18.1301 19.2961 0.00389996 -0.0123247 -0.00499307 1.15674 -2.45675 -4.20418 1507 1 O 18.1294 8.53095 0.0802017 -0.00560722 -0.00175134 0.00165682 4.73707 -2.03266 -4.11846 1508 2 H 17.5315 7.73358 0.160496 -0.0308023 0.0164533 -0.00475888 -4.78257 6.59113 -1.12221 1509 2 H 17.9556 8.9916 24.1735 0.0321655 -0.00815402 -0.00941257 -1.59277 1.8181 5.50322 1510 1 O 20.0187 14.2218 24.0674 0.00317638 -0.00428669 -0.00383552 0.876648 3.76968 5.3248 1511 2 H 20.6775 13.7239 24.6311 0.00642877 -0.0213148 -0.0225439 -3.19756 -2.63542 -1.10333 1512 2 H 20.5014 14.8923 23.5042 0.00361585 -0.01133 -0.0119731 1.8409 -5.21362 -4.19902 1513 1 O 23.348 23.8002 15.3994 -0.00318115 0.00656359 -0.00501297 -3.91853 -1.26399 -8.34175 1514 2 H 24.0123 24.5008 15.1391 -0.00690876 0.0139457 0.00505955 -1.20139 1.98772 4.01095 1515 2 H 23.0022 23.9934 16.3175 0.00188684 -0.0131112 0.00109736 0.878775 -7.17762 0.254588 1516 1 O 12.0976 21.2404 20.864 -0.00866522 0.0026614 0.00422843 2.30231 -5.8389 0.153803 1517 2 H 12.9589 20.736 20.8041 -0.0265501 -0.027835 0.00283203 -4.13282 -1.92048 1.20005 1518 2 H 11.9225 21.7054 19.9963 0.00156052 0.000973994 0.00116928 5.40231 5.18767 2.20475 1519 1 O 24.031 0.308562 3.61101 0.00390464 0.00596477 -0.00784681 12.7778 3.1529 -3.7677 1520 2 H 23.5954 0.951986 2.98162 0.00350583 0.0162189 0.00275947 -5.80896 -4.45572 0.353198 1521 2 H 23.8862 24.3378 3.28556 0.00531657 0.0112437 -0.0239508 2.68323 -1.03481 4.47712 1522 1 O 11.2447 16.8732 0.491895 -0.00216116 -0.00471428 0.00240497 0.972355 -9.62876 -14.9717 1523 2 H 10.5142 17.3561 0.974506 -2.73999e-05 0.00607588 -0.00494372 6.06053 -2.55287 9.27557 1524 2 H 12.0077 17.4989 0.33015 0.00279307 -0.0119575 -0.00277266 2.57788 -3.20778 2.14286 1525 1 O 1.91272 22.7728 18.274 6.67021e-06 0.0063492 0.00356841 -15.7395 14.2199 -9.67414 1526 2 H 1.88215 23.6769 18.7001 -0.000663501 0.00742642 0.00144821 0.87145 -1.52956 4.73448 1527 2 H 2.82149 22.3754 18.4005 -0.00236759 0.00352174 0.0123085 -4.92867 -5.71989 5.45905 1528 1 O 19.5626 16.2194 1.03291 0.00388628 -0.00760225 0.00450888 7.87151 -9.93871 1.91825 1529 2 H 19.8697 15.7594 1.86592 0.00816188 -0.0338939 -0.0114644 0.15327 2.41038 -0.812439 1530 2 H 19.2981 15.5358 0.352856 0.0187866 0.0135243 -0.0226484 2.90599 1.26604 2.19664 1531 1 O 19.8903 0.875226 22.0042 0.00596081 0.00251079 0.00193479 -4.35561 12.5696 3.44663 1532 2 H 20.6401 0.418631 22.4828 -0.00333216 -0.0160626 -0.00110138 -3.10769 -4.70176 -2.72178 1533 2 H 20.1891 1.13286 21.0855 0.00477843 -0.0154771 -0.00358827 -3.21412 0.719216 0.124551 1534 1 O 17.8952 16.8963 20.6598 -0.00110106 0.00407237 -0.00677445 5.33915 4.83044 8.55195 1535 2 H 18.1987 16.3592 21.4468 -0.00137102 0.00903572 -0.00316671 -2.52887 -2.4578 -0.30132 1536 2 H 17.9644 16.3414 19.8309 -0.00303187 -0.00203145 -0.00295134 -6.8954 -0.251689 0.420374 ITEM: TIMESTEP 50059 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0631396 24.8975 -0.0631396 24.8975 -0.0631396 24.8975 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2792 23.1472 20.9677 4.49392e-05 -0.00247878 0.00383867 11.5234 5.87133 -0.16391 2 2 H 18.1364 23.3587 20.4983 -0.000210734 0.0149063 0.0109621 2.83553 -3.58673 3.78361 3 2 H 17.4569 23.0156 21.9428 -0.00133086 -0.0250696 0.00113841 -2.37275 -1.66508 -0.959737 4 1 O 2.18544 19.1622 19.4522 0.00129271 0.00340505 -0.00203745 0.652296 -1.49813 -3.81062 5 2 H 2.18575 19.4626 18.4986 -0.0262563 -0.00474857 -0.0047383 1.72751 -0.155798 1.79866 6 2 H 2.06127 19.9534 20.0509 -0.0142697 0.00450492 -0.00651888 3.21557 -2.26754 2.30118 7 1 O 4.18397 3.04152 0.906317 -0.000137758 -0.005442 0.00278722 -2.09561 -4.56173 3.66299 8 2 H 3.78277 2.26139 1.3861 -0.00829262 0.0191058 0.036132 2.77885 1.93577 -2.57463 9 2 H 3.46588 3.53848 0.419336 0.0017244 -0.00647207 -0.00122479 -0.0474298 -2.06673 -1.69811 10 1 O 6.77478 23.0961 -0.054244 -0.00106306 -0.00417279 -0.00469267 -2.47996 9.16928 -15.6809 11 2 H 7.13734 22.2809 0.39722 0.0157238 0.00688063 0.00205202 -6.58058 1.3689 3.29018 12 2 H 7.28505 23.2648 24.0633 0.0189945 0.020021 0.0121971 2.4073 0.558879 4.14658 13 1 O 7.56598 2.54866 4.34342 -0.00583216 0.00177197 -0.000241831 -1.44046 1.63963 -1.61381 14 2 H 8.36866 2.20181 3.85847 0.00670955 0.00884316 0.0152831 1.66833 -0.498981 5.38272 15 2 H 7.39927 1.98889 5.15499 -0.0149204 0.00200119 -0.00183033 -4.78902 1.06643 -0.603168 16 1 O 17.6233 15.0406 22.8887 0.00699376 0.0011082 -0.00309446 2.18317 -5.4898 -3.54024 17 2 H 18.3692 14.62 23.405 0.0131138 -0.00418869 -0.0160551 2.16702 1.97401 -2.27074 18 2 H 17.4624 14.5191 22.0509 -0.00974635 0.00354376 -0.0015243 0.644657 0.0373538 0.217691 19 1 O 14.2366 22.6172 23.0661 -0.00636099 -0.0016851 -0.00602852 -0.695154 -0.984352 -1.36748 20 2 H 14.6568 21.9361 23.6656 -0.00887877 -0.00667469 -0.00975776 4.05754 -1.00453 -4.14423 21 2 H 14.1508 22.2414 22.1435 -0.00824638 0.00355349 -0.00809706 -1.86239 3.26001 -1.22458 22 1 O 16.6072 1.76719 22.2633 -0.00238028 0.00611735 -0.0050179 8.45377 5.50356 -2.41667 23 2 H 16.3837 2.24218 21.4122 -0.00121007 0.0291406 0.0073847 -2.38149 -2.7313 0.784692 24 2 H 17.5964 1.63283 22.3201 -0.00180278 0.00976396 -0.00452724 0.385286 -2.40673 -3.93912 25 1 O 1.16622 3.68239 0.114406 -0.00238309 0.00651126 0.00219217 2.57802 -1.40458 -3.23376 26 2 H 0.623588 3.20303 24.3855 0.0177025 -0.00053746 -0.00890482 -3.38353 1.64043 3.33739 27 2 H 1.28608 4.63642 24.8008 0.00309199 0.00457772 -0.00254279 -0.920867 0.543712 1.85421 28 1 O 6.25996 14.0279 3.88376 0.000891326 0.000570237 -0.00444508 -7.86648 -6.806 -9.67437 29 2 H 6.94939 14.0201 3.1596 -0.00747891 0.00658566 -0.0126374 1.55321 -1.04326 1.86415 30 2 H 5.59566 14.7531 3.70371 -0.0202083 -0.0195172 -0.00851441 8.49559 6.46427 5.40906 31 1 O 8.82777 1.14135 21.6188 0.00695885 -0.0080096 0.000148301 1.00469 10.5686 -4.79357 32 2 H 9.14435 1.38764 20.7029 -0.00652479 -0.00987889 -0.00510631 -5.34859 -8.70623 -4.16658 33 2 H 7.86483 1.39203 21.7172 0.00996651 -0.0022041 0.0158982 -0.21746 -3.37422 0.559025 34 1 O 7.9366 8.79066 6.20027 -0.00521789 0.00426006 -0.00146592 -0.224942 -5.88984 1.80683 35 2 H 8.6029 9.48821 5.93715 -0.0138317 0.00837377 -0.0128079 1.40267 -1.75427 1.87968 36 2 H 7.32079 9.16301 6.89447 0.00908583 -0.00194543 0.0147411 -1.96411 2.17485 -4.67733 37 1 O 7.50269 9.03285 23.9288 0.00677219 -0.00348534 0.00677097 -2.70445 -8.83841 3.3381 38 2 H 7.07091 8.93813 24.8257 0.013719 -0.0321184 0.00721783 -0.0550465 0.607447 -1.8945 39 2 H 8.48684 8.87852 24.0148 0.00707844 -0.00958544 -0.00636747 0.205616 4.89205 0.289309 40 1 O 17.2592 0.424007 15.4847 -0.00141276 -0.00271292 0.00252423 -3.09217 5.32858 -0.425314 41 2 H 17.5828 0.343804 14.5421 -0.00691301 -0.012895 0.00140168 0.571921 -5.78682 1.05969 42 2 H 18.0393 0.38829 16.1091 0.000987382 -0.0110464 -0.000771028 -1.38379 2.92139 1.34465 43 1 O 19.8873 1.82411 2.89026 0.00473101 0.00208572 0.0022772 1.93455 -4.96754 0.148222 44 2 H 19.1312 2.18019 2.34124 0.0184227 -9.28091e-05 -0.018211 -1.1449 -2.53879 2.91699 45 2 H 19.8445 0.825308 2.90836 -0.00126401 0.00244371 0.0130857 -1.62529 0.167063 4.35932 46 1 O 23.8102 1.04816 6.08523 -0.00389006 -0.00521815 0.00814843 -1.38605 5.75493 8.92646 47 2 H 23.9275 0.959552 5.09622 0.0257391 -0.00804166 0.011786 -4.64712 -7.27837 2.85987 48 2 H 22.9986 1.59997 6.27646 -0.00686414 -0.000428533 -0.0177537 1.86499 0.518661 -0.223693 49 1 O 22.2914 8.8214 12.4325 0.00171687 0.00309578 -0.00238278 6.71918 0.0248794 -2.5881 50 2 H 22.2478 7.82315 12.3957 -0.00331005 0.0022592 0.0228927 2.30674 1.58993 -3.13312 51 2 H 21.4013 9.18398 12.7083 0.0111837 0.0132806 0.0151104 2.66519 -0.251362 3.19892 52 1 O 2.46436 4.09729 22.1088 0.000798493 0.003565 0.00266451 4.24372 -2.90274 5.96197 53 2 H 1.812 3.39842 22.4017 -0.0132823 0.0136636 -0.00423128 1.31797 -0.643743 -1.09353 54 2 H 2.91676 3.79959 21.2683 0.00089344 -0.000895442 0.00416424 -1.53167 2.92883 -1.68239 55 1 O 5.23703 9.24091 4.10132 0.00398217 0.00381011 -0.00215944 -1.59291 1.15411 10.5395 56 2 H 6.14535 9.61283 4.29207 0.00528419 -0.00129415 0.00218065 -1.76654 4.28412 0.0216045 57 2 H 4.98287 9.44991 3.15713 0.0125751 -0.000799694 -0.00561363 -3.0691 1.19292 1.9381 58 1 O 11.3221 10.4692 8.51444 -0.000992588 -0.00403111 -0.010274 7.37116 -7.63097 8.38908 59 2 H 11.4193 10.0835 9.43179 -0.0018505 0.0264528 0.00273769 -7.4114 1.57376 -0.618708 60 2 H 10.5651 10.0182 8.04179 -0.00960905 -0.0100497 0.00898628 1.75785 4.56774 -3.99068 61 1 O 6.30738 13.9221 20.2717 -0.00163587 0.000999592 -0.00219277 7.48869 1.08556 1.83878 62 2 H 6.50276 13.793 21.2438 -9.19537e-05 0.0199486 0.000115205 -3.0797 2.08962 0.233198 63 2 H 6.80889 13.2415 19.7377 0.0234271 0.0114216 0.00783729 -2.69982 -1.2903 2.56668 64 1 O 19.8483 23.9667 3.31588 -0.00429186 0.00260956 -0.00152065 13.6702 10.7615 9.22567 65 2 H 19.9575 23.8855 4.30647 -0.00190237 -0.00832142 -0.00256864 -3.27849 1.20619 0.817073 66 2 H 19.0491 23.4411 3.02453 0.000652595 -0.0022288 -0.00670831 1.953 1.18481 -2.85822 67 1 O 20.8791 8.45221 0.0653742 0.00320025 0.00310076 0.00251812 -6.7402 -2.34082 -14.1227 68 2 H 20.9727 8.84481 0.980187 0.00896311 0.00528255 0.00110026 6.92723 -1.89492 -0.954627 69 2 H 19.9108 8.30739 24.823 0.00360367 -0.0265403 0.0212369 0.770103 2.98233 5.57027 70 1 O 4.49914 5.26561 2.66169 0.00140052 0.00122982 0.00335808 -1.65633 1.86298 -0.693249 71 2 H 3.82619 5.99398 2.53373 0.00961427 0.00833078 -0.000264382 -0.64483 -1.0247 -1.58191 72 2 H 4.33943 4.54251 1.98983 0.00868655 0.0111575 -0.00921538 3.24701 -0.500584 0.870751 73 1 O 24.0429 8.83949 2.48332 0.00538092 0.000576747 0.0050014 -7.6505 -6.96438 4.27552 74 2 H 24.3009 7.87377 2.45918 -0.017651 -0.0057853 0.00831623 2.4513 1.68097 3.13738 75 2 H 24.1707 9.19556 3.40887 0.000996125 -0.00282256 0.0070397 3.68804 5.34497 -2.58077 76 1 O 10.3318 14.2612 13.8191 0.00541425 -0.00265147 -0.000494839 -2.03109 -0.100479 -2.06097 77 2 H 9.738 14.3559 13.0202 0.0117732 -0.000142621 -0.00504904 2.40746 4.41203 -1.33961 78 2 H 9.90103 14.6987 14.6083 0.00711684 0.0103726 -0.0066585 1.52938 1.80646 -0.816993 79 1 O 17.2203 10.006 6.19679 -0.000403209 0.00302348 -0.0067911 -5.36389 -9.35845 4.43118 80 2 H 17.0315 10.2523 7.1473 -0.0185281 -0.00508798 -0.00812815 10.9785 2.11393 0.855038 81 2 H 17.4379 9.03166 6.14189 0.000327473 0.00331579 -0.0110267 2.74475 0.062388 0.947194 82 1 O 9.80943 14.1868 23.8588 0.00487731 0.00543963 -0.00132389 2.39075 7.96267 -4.7821 83 2 H 9.4707 14.5814 23.0048 -0.00561652 -0.0138492 -0.00620212 0.938856 0.670968 0.83952 84 2 H 10.2197 14.9065 24.4188 -0.00656289 0.0217195 -0.0136709 -1.37181 -0.825127 0.239052 85 1 O 9.80498 10.7222 5.92852 0.00177005 -0.00193645 0.00277956 0.385761 -1.61863 1.20307 86 2 H 10.7214 10.5984 5.54816 -0.00455511 -0.00358149 -0.0121832 -1.63173 -2.57218 -1.53577 87 2 H 9.29186 11.3644 5.35932 -0.00236614 0.00822271 0.0177965 1.84624 1.59429 1.73415 88 1 O 17.5207 2.32659 1.60946 -0.00124653 -0.00240442 0.00461666 -3.96701 6.9768 2.65193 89 2 H 16.7907 2.99145 1.76699 0.0039913 0.00704037 -0.0103901 -1.07293 -0.329309 -5.36685 90 2 H 17.1388 1.4026 1.62437 -0.0154803 0.0030395 -0.0154864 2.72271 0.785133 -2.21991 91 1 O 21.2902 9.30585 2.53634 -0.00444015 -0.00516741 -0.000536305 0.141658 -1.99635 8.66406 92 2 H 22.2885 9.25491 2.56006 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-1.33164 -1.60432 1468 1 O 3.55752 0.428978 2.28592 0.00335779 0.00228293 0.00279023 -10.7675 6.93182 1.0407 1469 2 H 3.12762 0.445711 3.18852 -0.0122959 -0.0110505 -0.00429732 0.0741644 0.897325 -0.797838 1470 2 H 4.44379 24.9308 2.34735 0.00564664 0.00779385 0.0127575 -2.67537 -2.86075 -0.342225 1471 1 O 21.5797 23.3144 13.0613 0.00232553 0.00628099 0.00596063 0.559902 -0.89494 2.21166 1472 2 H 22.2644 23.4884 12.3537 0.0098579 0.00445284 0.0126411 -1.88788 1.8038 -0.969692 1473 2 H 21.9706 23.5144 13.9596 -0.00214362 -0.0061586 0.0107977 0.646352 0.834697 -0.806735 1474 1 O 10.9308 17.3086 4.72782 -0.00373372 -0.000278417 0.00521535 8.2657 -3.99705 0.933638 1475 2 H 11.3681 16.4925 5.1053 0.0191337 0.00666805 -0.00590435 -4.73982 -1.06517 0.0673931 1476 2 H 10.0097 17.0783 4.41426 -0.0052866 -0.0169233 0.0216212 0.295495 4.45664 1.34893 1477 1 O 9.26323 16.341 21.7767 -0.00503582 0.00135756 0.00666057 -0.835915 -8.52534 -3.17196 1478 2 H 10.1551 16.4711 21.3439 -0.0086203 0.0267836 0.00670741 -1.42801 2.37916 1.41231 1479 2 H 8.55599 16.2844 21.0722 -0.0073441 0.0125532 0.00793505 -1.0708 1.91234 1.01536 1480 1 O 11.6936 9.28462 22.0542 -0.00341374 -0.00401871 -0.00113499 -6.93422 12.1005 7.81465 1481 2 H 10.8924 9.73422 21.6596 0.0082818 -0.000793837 -0.0214398 1.60896 -0.71796 -2.04226 1482 2 H 12.1863 9.93184 22.6356 -0.00346263 0.000424874 -0.00585233 -2.78284 0.463142 2.71463 1483 1 O 10.1312 8.68434 24.3307 -0.000646337 -0.0056915 -0.0078617 -6.32338 -0.631942 -7.69626 1484 2 H 10.699 8.67363 0.19301 -0.00250417 -0.00585198 -0.00645294 -1.09423 -1.10023 0.019525 1485 2 H 10.7133 8.79715 23.5256 0.000988021 -0.0021435 -0.00631404 0.313608 0.745839 0.137505 1486 1 O 20.9245 22.0372 21.7225 0.00512638 0.00284215 0.00401213 -4.04724 -6.20612 -3.12339 1487 2 H 20.3533 21.4179 22.2612 -0.00214133 0.00696329 0.00123996 -0.619727 -0.692105 -1.19345 1488 2 H 20.4785 22.2257 20.8477 0.0102744 0.00701302 0.00216624 -0.704421 2.30784 0.694332 1489 1 O 4.09189 21.6092 18.9643 0.0022257 -0.000648065 -0.00104286 15.6233 -3.18582 -0.488554 1490 2 H 4.52148 20.8937 18.4136 -0.0207133 -0.0186978 0.00435985 -2.83631 -0.470345 1.11607 1491 2 H 4.24558 21.4209 19.9341 0.00140896 0.00509866 0.000314456 -2.50959 -2.08185 0.113662 1492 1 O 1.86649 24.7743 0.2699 0.0035887 -0.00185345 0.00582322 -8.95431 -3.16759 3.52365 1493 2 H 2.36344 0.00802253 1.11549 -0.000825109 0.000714406 0.00795679 3.40279 3.31026 -2.95527 1494 2 H 0.930513 25.1175 0.346984 0.0111392 0.0228243 -0.0105332 0.413446 -4.80736 3.96122 1495 1 O 12.3033 16.526 15.687 -0.00382839 0.00584928 -0.000432496 -9.3964 -1.07885 -0.110587 1496 2 H 12.1466 16.9156 14.7796 -0.00541532 -0.00307234 -0.00411264 3.04767 2.03462 0.47407 1497 2 H 12.539 17.2569 16.3273 0.0204928 0.00932693 -0.0132281 5.09327 -4.41683 0.0384154 1498 1 O 3.77047 16.8078 18.6141 -0.00105959 -0.00298942 0.00737516 -0.0749028 10.5015 3.3055 1499 2 H 3.23498 17.6005 18.905 0.00445924 0.00465775 -0.00295145 0.675908 1.07866 -1.14202 1500 2 H 4.6047 17.1182 18.1586 0.00619893 -0.0147622 0.0123842 -4.77162 -0.5266 -8.26285 1501 1 O 10.8571 4.40484 16.0546 -0.0011042 0.00306938 0.00347557 -5.42268 4.98679 -3.24972 1502 2 H 10.2199 3.92358 16.6564 0.00628067 -0.0227286 -0.0091698 4.22819 -0.0851779 0.862293 1503 2 H 10.3715 5.13015 15.5668 -0.0218864 -0.0197254 -0.0100181 2.74759 1.71654 4.31935 1504 1 O 9.6239 18.6145 19.1768 -0.00180769 -0.000420248 0.00197932 -2.1643 -0.0224829 8.7547 1505 2 H 10.3916 17.996 19.3436 0.00614104 0.00523638 -0.013035 0.905519 2.19148 -0.478629 1506 2 H 8.76416 18.1166 19.2895 0.00439143 -0.0132774 -0.00673367 1.2082 -2.12379 -4.17822 1507 1 O 18.1232 8.52962 0.0832357 -0.00548072 -0.00181507 0.00155579 5.00389 -2.81945 -3.6274 1508 2 H 17.4991 7.75195 0.156926 -0.032583 0.0192258 -0.00523809 -3.77321 6.75449 -1.183 1509 2 H 17.9868 8.98422 24.1638 0.0312876 -0.00734065 -0.00715935 -2.66124 2.10687 5.35991 1510 1 O 20.021 14.2174 24.0623 0.00321507 -0.0041958 -0.00371438 2.04368 3.23314 3.98591 1511 2 H 20.6823 13.7019 24.6069 0.00500239 -0.0222958 -0.0228352 -3.67963 -2.07472 -0.282955 1512 2 H 20.5045 14.8796 23.4901 0.0042977 -0.0133851 -0.0135918 1.44151 -4.67923 -3.59094 1513 1 O 23.3435 23.8054 15.3939 -0.00328498 0.00653009 -0.00521197 -3.98356 -1.377 -6.81626 1514 2 H 24.0038 24.5138 15.1447 -0.00748417 0.0147567 0.00667768 -1.56568 1.90884 3.78134 1515 2 H 23.0031 23.9775 16.3182 0.00221408 -0.0159877 0.00108489 0.696427 -6.67102 -0.315517 1516 1 O 12.089 21.242 20.8673 -0.00859466 0.0024958 0.00423364 3.19834 -6.85703 0.19336 1517 2 H 12.9314 20.7068 20.8062 -0.028165 -0.0283624 0.00322005 -3.62763 -0.599264 0.667266 1518 2 H 11.9253 21.7063 19.997 0.00381191 0.00313203 0.00213176 5.44365 5.20894 2.43155 1519 1 O 24.0337 0.315973 3.60414 0.00424729 0.00604833 -0.00792585 13.3789 3.16515 -2.18213 1520 2 H 23.5965 0.96861 2.98555 0.001055 0.0143642 0.00292819 -6.00175 -4.49245 0.457611 1521 2 H 23.8907 24.3475 3.2636 0.00634951 0.0107694 -0.0220474 2.28942 -1.259 4.71129 1522 1 O 11.2427 16.8678 0.495487 -0.00213411 -0.00495901 0.00201254 1.12212 -9.02932 -15.0677 1523 2 H 10.5156 17.3611 0.972814 0.00244881 0.0049833 -0.001045 5.86981 -2.71579 9.51213 1524 2 H 12.011 17.4857 0.329224 0.00381064 -0.013224 -0.00184831 2.32263 -2.8847 2.31274 1525 1 O 1.91374 22.7782 18.2768 -0.000399307 0.00671159 0.00332272 -15.3069 13.4167 -9.15797 1526 2 H 1.88289 23.6827 18.7018 -0.000299691 0.00681024 0.00337094 0.881886 -1.44484 4.52809 1527 2 H 2.81921 22.3766 18.4132 -0.00441573 0.00121118 0.0144068 -4.93741 -5.415 4.64088 1528 1 O 19.5658 16.2112 1.03877 0.00409421 -0.00785125 0.00453484 7.98305 -9.01116 0.0131506 1529 2 H 19.877 15.7256 1.85551 0.00817026 -0.0327171 -0.011648 -0.119126 3.28543 -0.0636412 1530 2 H 19.3166 15.5492 0.332062 0.0199333 0.0138928 -0.0215753 2.60437 0.498856 2.9909 1531 1 O 19.8953 0.87924 22.0051 0.0058518 0.00282479 0.00202031 -4.0525 11.413 3.06945 1532 2 H 20.6352 0.402984 22.48 -0.0046315 -0.0178198 -0.00218537 -3.14997 -3.75242 -2.5 1533 2 H 20.1923 1.11884 21.0809 0.00341068 -0.0150454 -0.00351342 -3.37928 1.37221 0.238799 1534 1 O 17.8936 16.8999 20.6522 -0.000964244 0.00419503 -0.00654859 5.13658 4.50064 8.80141 1535 2 H 18.1961 16.3673 21.4425 -0.00239879 0.00799132 -0.00330304 -2.42186 -2.58095 -0.353088 1536 2 H 17.9593 16.3389 19.8272 -0.0058841 -0.0020816 -0.00279248 -6.84428 0.0116062 0.347269 ITEM: TIMESTEP 50060 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0614676 24.8958 -0.0614676 24.8958 -0.0614676 24.8958 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2788 23.1433 20.9704 0.000345336 -0.0023309 0.00383694 11.448 5.47111 -0.0204867 2 2 H 18.136 23.3714 20.509 0.000965015 0.0134282 0.0124956 2.82932 -3.5473 3.59539 3 2 H 17.4544 22.9887 21.9425 -0.0023445 -0.0255786 0.000745937 -2.50977 -0.765991 -0.932148 4 1 O 2.18811 19.1647 19.4492 0.00128536 0.00334671 -0.00213914 -1.23185 -3.00911 -3.93805 5 2 H 2.16123 19.4569 18.4934 -0.0252663 -0.00465933 -0.0039911 3.06429 0.589801 1.80531 6 2 H 2.04906 19.9564 20.0438 -0.0127708 0.00360159 -0.00553208 4.01828 -2.08846 2.45871 7 1 O 4.18491 3.03728 0.910694 -0.000187605 -0.00554872 0.0028793 -1.71445 -3.52617 3.34144 8 2 H 3.77621 2.28226 1.42318 -0.00713139 0.0197883 0.0349489 2.82289 1.33592 -3.15613 9 2 H 3.4688 3.53277 0.419366 0.00165815 -0.00732694 -0.0018542 -0.273245 -2.04651 -1.33328 10 1 O 6.77444 23.0906 -0.057471 -0.00110197 -0.0039107 -0.00509331 -0.48147 10.9294 -14.8936 11 2 H 7.1524 22.2867 0.401565 0.0127826 0.00720484 0.0032485 -7.60333 0.187334 2.47262 12 2 H 7.30523 23.2835 24.0748 0.0197689 0.02006 0.0138101 1.30744 -0.387791 3.61423 13 1 O 7.56078 2.55177 4.34424 -0.00585929 0.00180437 -0.00028472 -0.555614 0.814034 -1.66277 14 2 H 8.37625 2.21192 3.87601 0.00729617 0.00860535 0.0174698 1.15231 -0.654295 5.13967 15 2 H 7.38403 1.99251 5.15401 -0.0168459 0.00242388 -0.00211359 -4.47538 0.968362 -0.760051 16 1 O 17.6296 15.0412 22.8842 0.00704925 0.00096705 -0.00319378 1.96599 -5.31953 -4.01308 17 2 H 18.3819 14.6159 23.387 0.0139343 -0.00335431 -0.0169112 1.77514 2.04949 -1.84052 18 2 H 17.4521 14.5223 22.0482 -0.00940993 0.00349549 -0.00142079 0.984447 -0.272916 0.282307 19 1 O 14.23 22.6141 23.0587 -0.00637176 -0.00172493 -0.00606341 -0.0429959 -2.0394 -1.21928 20 2 H 14.6484 21.928 23.6535 -0.00721867 -0.00710238 -0.0114687 3.94823 -1.05039 -4.09093 21 2 H 14.1419 22.2444 22.1339 -0.00902247 0.0048834 -0.00858184 -1.86978 3.1444 -1.10418 22 1 O 16.6043 1.77481 22.2569 -0.00215467 0.00626106 -0.00507271 8.8313 5.40403 -1.70711 23 2 H 16.3815 2.27212 21.4186 -0.00220491 0.027959 0.0076478 -2.41056 -2.98631 0.476643 24 2 H 17.5939 1.64354 22.3134 -0.0016237 0.00881067 -0.00623061 0.479024 -2.19443 -4.26376 25 1 O 1.16538 3.69005 0.118205 -0.00230514 0.00646565 0.00211136 3.41546 -2.17048 -2.97568 26 2 H 0.642168 3.20406 24.3757 0.0161095 0.00019645 -0.00751899 -4.30654 1.89596 3.34698 27 2 H 1.29047 4.64216 24.797 0.00266049 0.00481372 -0.00176589 -1.16071 0.589458 1.89098 28 1 O 6.26158 14.0281 3.88033 0.000687875 0.000363092 -0.00470012 -7.70387 -9.04253 -9.76945 29 2 H 6.94296 14.0262 3.14859 -0.00679692 0.00621679 -0.0118657 1.73892 -0.739522 1.8649 30 2 H 5.57813 14.7347 3.69749 -0.0166342 -0.0165299 -0.00626854 8.741 7.94472 5.41859 31 1 O 8.83522 1.13499 21.6176 0.00697851 -0.00773978 2.20647e-05 0.405245 10.1725 -4.86199 32 2 H 9.13715 1.37743 20.6958 -0.008647 -0.0134929 -0.0067101 -4.87056 -8.6975 -3.55609 33 2 H 7.87536 1.3906 21.7319 0.00986228 -0.00354762 0.0159814 -0.293118 -3.09689 -0.171819 34 1 O 7.93198 8.79533 6.19966 -0.00522798 0.00410332 -0.00142735 -0.476537 -6.15364 1.16224 35 2 H 8.58987 9.49661 5.9256 -0.0131502 0.00761283 -0.0119531 1.89244 -1.91896 2.24987 36 2 H 7.33015 9.16195 6.90898 0.00825802 -0.00109219 0.0129058 -2.03192 1.93766 -4.17743 37 1 O 7.51008 9.0297 23.9341 0.00670121 -0.00372418 0.00684565 -2.81414 -9.37898 2.28222 38 2 H 7.08534 8.9066 24.8309 0.0136769 -0.0316322 0.00647283 -0.159187 1.76204 -1.70099 39 2 H 8.49449 8.87042 24.0069 0.00718818 -0.00745125 -0.00607818 0.317086 5.39848 1.10989 40 1 O 17.2571 0.422971 15.4868 -0.00150213 -0.00258309 0.00250985 -3.7236 4.63655 -0.708657 41 2 H 17.5753 0.331326 14.5434 -0.00670286 -0.0152154 0.00186508 0.446425 -5.38204 1.17175 42 2 H 18.0393 0.379461 16.1081 0.000426034 -0.00974413 -0.000208844 -1.32159 3.3622 1.36456 43 1 O 19.891 1.82755 2.89381 0.00478739 0.00194993 0.00227191 2.31362 -5.44483 -0.583038 44 2 H 19.1485 2.18094 2.32498 0.0177586 -0.0011411 -0.0168333 -2.07072 -2.51173 3.73637 45 2 H 19.8419 0.82934 2.92363 -0.00197147 0.00254895 0.0148966 -1.78215 0.337901 4.35412 46 1 O 23.8048 1.04454 6.09435 -0.00392413 -0.00507692 0.00835532 -1.16699 5.11555 6.78534 47 2 H 23.9508 0.951534 5.10958 0.0236446 -0.0109772 0.0128514 -5.46581 -6.85829 2.26303 48 2 H 22.9907 1.6011 6.25949 -0.00604737 -0.00022323 -0.0177068 2.07598 0.470839 0.464798 49 1 O 22.2919 8.82498 12.4301 0.0018874 0.00310776 -0.00242521 6.29886 0.849967 -0.62458 50 2 H 22.2436 7.82635 12.418 -0.00228153 0.00287182 0.021314 2.6514 1.35972 -4.49222 51 2 H 21.4119 9.19764 12.724 0.0121871 0.013039 0.0162124 2.15992 -0.923839 2.0977 52 1 O 2.46655 4.10193 22.1103 0.000914276 0.00348711 0.00281486 4.59969 -3.10192 5.49999 53 2 H 1.80041 3.41315 22.3959 -0.0127565 0.0134217 -0.00466965 1.22646 -0.53343 -1.01491 54 2 H 2.91861 3.80046 21.2709 0.000247628 0.000332763 0.00343738 -1.58056 2.98934 -1.8231 55 1 O 5.24195 9.24516 4.10041 0.00394182 0.00383611 -0.00188179 -1.54603 0.783157 10.7219 56 2 H 6.15111 9.6128 4.29535 0.00456288 0.0005037 0.00216721 -1.71318 4.37887 -0.0882021 57 2 H 4.9958 9.44975 3.15316 0.0112935 -0.000292563 -0.00482255 -3.1165 1.25108 1.87803 58 1 O 11.3213 10.4654 8.50479 -0.00080056 -0.00421928 -0.010043 7.327 -6.70433 9.4164 59 2 H 11.4161 10.1106 9.4348 -0.00474779 0.0268891 0.00235165 -6.54596 0.505711 -1.24356 60 2 H 10.5561 10.0094 8.05053 -0.00884099 -0.00822774 0.00719377 1.95076 4.21871 -4.6531 61 1 O 6.30666 13.9229 20.2685 -0.00143763 0.00103853 -0.00214194 7.69327 1.87871 2.07811 62 2 H 6.50282 13.8132 21.2428 -0.00139804 0.0207612 0.000191215 -3.21286 1.80833 0.132916 63 2 H 6.83251 13.2526 19.7451 0.0222137 0.0107398 0.00892686 -3.1663 -2.00455 2.67614 64 1 O 19.8432 23.9679 3.3157 -0.0039435 0.00288898 -0.00128375 13.0273 10.5714 8.91081 65 2 H 19.9539 23.8759 4.30516 -0.00325693 -0.00777168 -0.00222282 -3.24605 1.4495 0.851243 66 2 H 19.0492 23.4377 3.01849 0.00142266 -0.00170281 -0.00783212 1.75655 1.35123 -2.5505 67 1 O 20.8811 8.45581 0.0693626 0.00301463 0.00303655 0.00214869 -7.4976 -2.61129 -14.1624 68 2 H 20.9819 8.85018 0.982621 0.0118583 0.00440482 0.000703796 7.01389 -2.33837 -0.956427 69 2 H 19.9136 8.28202 24.8437 0.00392871 -0.0251872 0.0234669 0.792898 3.55949 5.156 70 1 O 4.50158 5.26782 2.66634 0.00135664 0.00129014 0.00332715 -1.71876 2.73307 -1.71745 71 2 H 3.83682 6.00296 2.53447 0.00930733 0.0078893 -0.00092427 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-4.28792 0.660888 -10.9269 1448 2 H 5.27039 19.1631 23.7692 -0.00614697 0.00298107 0.0197507 3.21592 -1.87386 -3.92506 1449 2 H 6.82766 18.7033 23.9407 -0.0116197 -0.0257755 -0.0053277 0.669648 0.729646 5.90614 1450 1 O 9.7364 17.4816 11.7984 0.00353068 -0.00286226 0.00479303 -6.73293 0.483796 2.38927 1451 2 H 9.13413 17.3872 12.5909 0.0212661 -0.0341422 0.0147321 0.928334 3.25954 -2.61608 1452 2 H 9.21968 17.8592 11.0302 -0.0204732 0.0019958 0.0231586 3.50761 4.77635 2.72745 1453 1 O 6.67138 8.64082 1.65154 0.000850381 0.0096958 -0.000862182 -2.377 7.08363 -1.07624 1454 2 H 6.77326 7.97404 2.38962 0.00705452 -0.00379375 -0.0137547 -0.0984136 -1.59131 -3.12111 1455 2 H 7.36553 9.35391 1.74846 0.0146029 -0.00291594 -0.00540648 1.31701 -1.88595 -2.14838 1456 1 O 16.6809 13.9301 20.4757 -0.00119488 -0.00444957 0.00239122 -11.9458 -6.47653 -5.4725 1457 2 H 16.6141 13.0526 20.001 -0.0122663 0.00347901 -0.0110313 4.33558 -2.48005 4.54594 1458 2 H 15.8399 14.0952 20.9907 -0.00419195 0.00406452 -0.00498174 -0.311362 -2.089 0.362633 1459 1 O 20.7889 14.0922 16.6778 0.00156928 -0.00627981 -0.0037157 1.63329 3.28684 9.29804 1460 2 H 20.4302 13.9416 17.5989 -0.0178288 0.0176067 -0.00720385 1.65693 -3.58968 -1.8939 1461 2 H 21.7309 14.4222 16.7369 0.00133316 -0.00722308 0.00743864 -1.01907 2.5959 0.73822 1462 1 O 13.9647 8.68972 1.66777 -0.0011031 0.00115134 -0.000685532 -1.79951 -11.5576 -17.1303 1463 2 H 14.1666 9.39642 2.34566 0.00634024 -0.00256982 0.00116865 -2.82511 0.647565 -1.90149 1464 2 H 14.8068 8.43121 1.1948 -0.0093498 0.0170777 -0.0243438 -0.627974 1.52027 1.17585 1465 1 O 23.5651 8.96747 20.15 0.00574767 0.00259497 0.00272423 10.6636 0.960709 6.68439 1466 2 H 22.9091 9.24503 20.8518 0.0175135 0.0133505 0.00969439 -5.27057 -5.709 -3.84207 1467 2 H 24.0132 8.11858 20.4299 0.00240087 0.000750858 0.00293039 -0.927003 -1.46091 -1.60878 1468 1 O 3.56192 0.432957 2.29009 0.00306098 0.00247095 0.00282934 -11.9759 7.41559 1.91314 1469 2 H 3.11659 0.43645 3.18529 -0.0121703 -0.0105899 -0.00455087 0.541486 1.33085 -0.42011 1470 2 H 4.44995 24.9363 2.36139 0.00448907 0.00649244 0.0124839 -2.90652 -3.41593 -0.987103 1471 1 O 21.5808 23.3193 13.0672 0.0023361 0.00624008 0.00602979 0.217184 -2.31795 2.99692 1472 2 H 22.2725 23.4917 12.3661 0.00899173 0.005291 0.0121769 -2.29361 2.23063 -1.27761 1473 2 H 21.9673 23.5069 13.97 -0.00182972 -0.00566392 0.0104331 0.867817 1.55389 -0.959094 1474 1 O 10.9273 17.3076 4.73407 -0.00351317 -0.000376951 0.0052425 8.65036 -3.53436 1.07271 1475 2 H 11.3864 16.4984 5.10039 0.0171285 0.00613161 -0.00583301 -4.9371 -1.52503 0.281314 1476 2 H 10.0048 17.0617 4.43723 -0.0051718 -0.0150307 0.0220744 0.262085 4.6758 0.816451 1477 1 O 9.2586 16.3417 21.7821 -0.00505982 0.00114983 0.00657207 -0.93208 -7.3782 -3.6856 1478 2 H 10.1465 16.4978 21.3497 -0.00921294 0.0276327 0.00734617 -1.41996 1.68879 1.65953 1479 2 H 8.54894 16.2968 21.0792 -0.00778441 0.0132375 0.00838009 -1.04435 1.37386 1.12208 1480 1 O 11.6902 9.28118 22.0519 -0.00358204 -0.00370024 -0.000949219 -5.88984 12.3079 6.40673 1481 2 H 10.9012 9.73364 21.6365 0.0088527 -0.00116403 -0.022083 1.13458 -1.06495 -1.03845 1482 2 H 12.1823 9.9327 22.629 -0.00470985 0.000600097 -0.00462264 -3.22324 0.380713 3.21488 1483 1 O 10.1308 8.67914 24.3211 -0.000804007 -0.00571402 -0.00806271 -5.72527 -1.0134 -7.56982 1484 2 H 10.6965 8.66805 0.188198 -0.00294614 -0.00629207 -0.00644962 -1.03305 -1.01513 0.00198438 1485 2 H 10.7146 8.79564 23.5178 0.00111579 -0.00182112 -0.00625686 0.301124 0.809187 0.143336 1486 1 O 20.9284 22.0386 21.7252 0.00500995 0.00268016 0.00392651 -4.9254 -6.21995 -3.47814 1487 2 H 20.35 21.4236 22.2608 -0.00229906 0.00653193 0.000690288 -0.138389 -1.39206 -1.4559 1488 2 H 20.4875 22.2319 20.8489 0.00999074 0.00789106 0.00242944 -0.671081 1.91653 0.571901 1489 1 O 4.09544 21.6073 18.9623 0.00261955 -0.000738931 -0.00105048 14.4652 -3.75422 -0.0796408 1490 2 H 4.50124 20.8738 18.4174 -0.0219189 -0.0187984 0.00479463 -2.95453 0.00109793 0.974962 1491 2 H 4.24757 21.4243 19.9335 0.000358818 0.00425691 0.000373917 -2.55112 -1.97798 0.17255 1492 1 O 1.87137 24.7707 0.277397 0.00335737 -0.00193076 0.00590836 -8.78434 -2.71968 2.90822 1493 2 H 2.36466 0.0110864 1.12435 0.000690921 0.00208064 0.0066729 3.90204 3.27154 -3.23716 1494 2 H 0.943277 25.1376 0.33889 0.0111702 0.0207364 -0.00878123 -0.273606 -5.27172 4.48861 1495 1 O 12.2993 16.5313 15.6861 -0.00406631 0.00582298 -0.000437288 -8.74601 -1.01114 -0.250032 1496 2 H 12.1418 16.9124 14.7753 -0.00410922 -0.00217389 -0.00391731 3.24965 2.29662 0.470521 1497 2 H 12.5605 17.2647 16.3136 0.022373 0.00737063 -0.0130867 3.94803 -5.01637 0.653816 1498 1 O 3.77057 16.8044 18.6207 -0.00105335 -0.00271181 0.00743939 0.566312 10.7683 1.50734 1499 2 H 3.24081 17.6047 18.901 0.00476167 0.00504967 -0.00329511 0.777377 0.805611 -0.511187 1500 2 H 4.61095 17.1027 18.1685 0.00426796 -0.0149155 0.00899016 -4.53691 -0.199465 -8.09968 1501 1 O 10.8561 4.40905 16.0575 -0.0012395 0.00318252 0.00337154 -4.90877 3.62403 -4.75299 1502 2 H 10.2273 3.90197 16.6468 0.00799171 -0.0224636 -0.00863038 4.01014 1.38106 1.74437 1503 2 H 10.3505 5.11176 15.5572 -0.020755 -0.0188261 -0.00813932 2.72207 2.63266 4.74071 1504 1 O 9.62244 18.6133 19.178 -0.00186586 -0.000425779 0.00220846 -2.25979 -0.394801 8.74118 1505 2 H 10.3982 18.0009 19.3295 0.00650257 0.00616584 -0.0132238 0.831078 2.28217 -0.419626 1506 2 H 8.76929 18.1021 19.2809 0.00490549 -0.0140851 -0.00845131 1.26474 -1.75652 -4.09155 1507 1 O 18.117 8.52829 0.0863965 -0.00535128 -0.00189717 0.00146672 4.96897 -3.43484 -3.20511 1508 2 H 17.465 7.7732 0.153085 -0.0338995 0.0220237 -0.00571654 -2.54207 6.70924 -1.11769 1509 2 H 18.0168 8.97778 24.1562 0.0299957 -0.00640397 -0.0049922 -3.58944 2.41223 5.08735 1510 1 O 20.0232 14.213 24.057 0.00328191 -0.00412069 -0.00363135 3.02404 2.56724 2.41325 1511 2 H 20.6855 13.679 24.5824 0.00340308 -0.0230292 -0.0227729 -4.02993 -1.44015 0.602553 1512 2 H 20.508 14.8649 23.4743 0.00482332 -0.0151976 -0.0149269 1.08726 -4.04169 -2.82949 1513 1 O 23.3387 23.8104 15.3882 -0.00338994 0.00649371 -0.00537039 -3.99844 -1.49282 -5.22774 1514 2 H 23.9944 24.5273 15.1518 -0.00821926 0.0155359 0.00819501 -1.96957 1.83318 3.52337 1515 2 H 23.004 23.9585 16.3187 0.00246818 -0.0186354 0.000837107 0.52596 -6.07221 -0.879205 1516 1 O 12.0805 21.2432 20.8704 -0.00850394 0.0023082 0.00423847 3.85474 -7.52292 0.119328 1517 2 H 12.9024 20.6772 20.8084 -0.0295498 -0.0283677 0.00337921 -3.02002 0.597738 0.096829 1518 2 H 11.9303 21.7093 19.9986 0.00608265 0.00527951 0.00319208 5.49341 5.13483 2.67519 1519 1 O 24.0366 0.323684 3.59737 0.00460256 0.00613064 -0.00796496 13.7319 3.04732 -0.702322 1520 2 H 23.5948 0.983577 2.98984 -0.00144798 0.0124943 0.00314801 -6.05831 -4.52893 0.598974 1521 2 H 23.896 24.3564 3.24376 0.00722131 0.0102083 -0.020059 1.90547 -1.45356 4.88736 1522 1 O 11.2408 16.8622 0.4989 -0.00210349 -0.00518464 0.00162367 1.24833 -8.15881 -14.6975 1523 2 H 10.5196 17.3648 0.975276 0.00483354 0.00380326 0.00289148 5.61758 -2.97381 9.45447 1524 2 H 12.0154 17.4712 0.329475 0.0047141 -0.0143569 -0.000886964 2.02692 -2.56247 2.32054 1525 1 O 1.91455 22.7837 18.2792 -0.000791447 0.00705122 0.00309396 -14.6756 12.4651 -8.38079 1526 2 H 1.88419 23.6877 18.7052 5.68773e-05 0.00623048 0.00518298 0.836287 -1.35419 4.19934 1527 2 H 2.81506 22.3753 18.4278 -0.00645911 -0.000949688 0.0161259 -4.90374 -4.99695 3.62964 1528 1 O 19.569 16.2028 1.04483 0.00430284 -0.00807252 0.00451179 7.91635 -7.80426 -1.83683 1529 2 H 19.8841 15.6931 1.84527 0.00808249 -0.0311966 -0.0115114 -0.310628 4.06782 0.731897 1530 2 H 19.3362 15.5628 0.312726 0.0209581 0.0139168 -0.0201949 2.3162 -0.394868 3.67792 1531 1 O 19.9001 0.88376 22.0059 0.0057486 0.00310693 0.00209608 -3.91839 10.1247 2.69798 1532 2 H 20.6288 0.385995 22.4759 -0.00592167 -0.0191576 -0.00317612 -3.06206 -2.67781 -2.27153 1533 2 H 20.194 1.1056 21.0763 0.00199084 -0.0143403 -0.00339282 -3.46432 2.03756 0.345229 1534 1 O 17.8919 16.9036 20.6447 -0.000833309 0.0043074 -0.00631735 4.88924 4.03601 8.97034 1535 2 H 18.1924 16.3742 21.4379 -0.00337863 0.0069073 -0.00345949 -2.29691 -2.64853 -0.397888 1536 2 H 17.9513 16.3362 19.8235 -0.00870634 -0.00200941 -0.00266088 -6.74809 0.337963 0.289125 ITEM: TIMESTEP 50061 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0595813 24.894 -0.0595813 24.894 -0.0595813 24.894 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2785 23.1395 20.9729 0.000643067 -0.00219387 0.00383784 11.3148 5.04231 0.032558 2 2 H 18.1367 23.3825 20.521 0.0021223 0.0119746 0.0139433 2.74546 -3.46877 3.36759 3 2 H 17.4507 22.9614 21.9416 -0.00340799 -0.025705 0.00037909 -2.61183 0.18083 -0.835976 4 1 O 2.19092 19.1669 19.446 0.00123266 0.00324757 -0.00224112 -2.81654 -4.62172 -3.8295 5 2 H 2.13815 19.4513 18.4889 -0.0237528 -0.00424138 -0.00326428 4.2512 1.42816 1.70018 6 2 H 2.03869 19.9584 20.0376 -0.0109743 0.00278174 -0.00449534 4.649 -1.86482 2.54132 7 1 O 4.18595 3.0331 0.915356 -0.000227127 -0.00562794 0.00296291 -1.30508 -2.45043 3.00957 8 2 H 3.77097 2.30385 1.45914 -0.00596496 0.020212 0.0335419 2.80348 0.687344 -3.65487 9 2 H 3.47175 3.52636 0.419049 0.00150619 -0.00816741 -0.00233812 -0.460403 -1.99596 -0.99648 10 1 O 6.77418 23.0852 -0.0608734 -0.00109332 -0.0036018 -0.00546849 1.15907 12.7503 -13.7218 11 2 H 7.1644 22.2925 0.407143 0.00946979 0.00701924 0.00405693 -8.36945 -1.08829 1.41926 12 2 H 7.32604 23.3019 24.0876 0.0201182 0.019685 0.0151694 0.357147 -1.43743 2.92198 13 1 O 7.55565 2.55508 4.34516 -0.00586366 0.0018139 -0.000328505 0.307962 -0.112088 -1.68127 14 2 H 8.3844 2.22193 3.89584 0.00766708 0.00830647 0.0195443 0.627861 -0.793664 4.83867 15 2 H 7.36702 1.99671 5.15283 -0.0186262 0.00280805 -0.00245956 -4.08613 0.880298 -0.904796 16 1 O 17.6359 15.0417 22.8794 0.00710005 0.000830863 -0.00330497 1.8147 -5.10919 -4.44289 17 2 H 18.3953 14.6126 23.3681 0.0145934 -0.00249246 -0.0175829 1.38731 2.10596 -1.37965 18 2 H 17.4421 14.5255 22.0453 -0.00894179 0.00331411 -0.00129032 1.27981 -0.604206 0.347587 19 1 O 14.2233 22.6108 23.051 -0.00636433 -0.00179196 -0.00609444 0.704991 -3.0603 -1.06439 20 2 H 14.6417 21.9192 23.6395 -0.00562825 -0.00754848 -0.0131533 3.72094 -1.09223 -4.01451 21 2 H 14.1323 22.2484 22.1236 -0.00980919 0.00615949 -0.00900948 -1.91211 2.99912 -0.948137 22 1 O 16.6017 1.78275 22.2503 -0.00191869 0.00640131 -0.00510999 9.2461 5.22801 -1.06882 23 2 H 16.3782 2.301 21.425 -0.00321045 0.0266802 0.00778462 -2.43193 -3.20104 0.175415 24 2 H 17.5916 1.65352 22.3048 -0.00141152 0.0079563 -0.00805689 0.54474 -1.93003 -4.5292 25 1 O 1.16482 3.69781 0.122136 -0.00220697 0.00640159 0.00203848 4.12574 -2.82393 -2.62922 26 2 H 0.659164 3.20605 24.367 0.0141603 0.00102308 -0.00614654 -5.09944 2.08648 3.27234 27 2 H 1.29457 4.64827 24.7937 0.00213841 0.00506448 -0.000985343 -1.35707 0.614201 1.87127 28 1 O 6.26309 14.0281 3.87679 0.000491107 0.000103802 -0.00495642 -7.35346 -10.7911 -9.76058 29 2 H 6.93735 14.0321 3.13851 -0.00605132 0.00595423 -0.0111016 1.85965 -0.531265 1.82752 30 2 H 5.56434 14.7194 3.69366 -0.0129887 -0.0129962 -0.00403392 8.83842 9.09591 5.35342 31 1 O 8.84275 1.12909 21.6162 0.00698173 -0.00748265 -0.000109135 -0.262301 9.60523 -5.1714 32 2 H 9.12799 1.3638 20.6871 -0.0105481 -0.0170953 -0.0080317 -4.28061 -8.64575 -2.80495 33 2 H 7.88585 1.38808 21.7465 0.00973101 -0.00475462 0.0157821 -0.348522 -2.71501 -0.802919 34 1 O 7.92742 8.7999 6.19919 -0.00524517 0.00393966 -0.00140459 -0.760239 -6.42209 0.6 35 2 H 8.57769 9.50427 5.91509 -0.0122737 0.00679138 -0.0109568 2.34235 -2.04578 2.56125 36 2 H 7.33875 9.16175 6.92185 0.00741346 -0.00034398 0.0112725 -2.04478 1.66813 -3.70382 37 1 O 7.51749 9.02637 23.9392 0.00662866 -0.00397396 0.00689024 -2.8334 -9.66722 1.02622 38 2 H 7.09979 8.87586 24.8351 0.0135804 -0.0306798 0.00582527 -0.318554 2.85638 -1.42492 39 2 H 8.50234 8.86462 23.9993 0.00733999 -0.00514154 -0.00543732 0.407598 5.7364 1.98334 40 1 O 17.2548 0.422261 15.4889 -0.00160764 -0.00247182 0.00248872 -4.32254 3.9101 -0.944182 41 2 H 17.5679 0.31682 14.5452 -0.00654214 -0.0173545 0.00237947 0.334121 -4.90933 1.30478 42 2 H 18.0386 0.372234 16.1076 -0.000102734 -0.00827521 0.00035181 -1.22636 3.72395 1.3368 43 1 O 19.8947 1.83103 2.89751 0.00485214 0.00180126 0.00224957 2.56739 -5.95282 -1.1591 44 2 H 19.1648 2.18083 2.31045 0.016715 -0.00216212 -0.0151409 -2.9734 -2.40637 4.43303 45 2 H 19.8384 0.833711 2.94086 -0.00272183 0.00272973 0.0166865 -1.83112 0.530707 4.25561 46 1 O 23.7991 1.04125 6.10375 -0.00395255 -0.00495149 0.00850662 -0.948191 4.55123 4.66108 47 2 H 23.9715 0.940867 5.124 0.0212381 -0.0137241 0.0136739 -6.15076 -6.36553 1.68758 48 2 H 22.9835 1.60261 6.24281 -0.00516331 -3.59518e-05 -0.0173775 2.189 0.431654 1.13815 49 1 O 22.2924 8.82864 12.4277 0.00205127 0.00314354 -0.00241817 6.20438 1.83991 1.19814 50 2 H 22.2404 7.8302 12.4384 -0.00114509 0.00337074 0.0191927 2.82596 1.04135 -5.74798 51 2 H 21.4232 9.21098 12.7406 0.0129528 0.0125086 0.0168652 1.51755 -1.6435 1.03203 52 1 O 2.46903 4.10663 22.1117 0.00103846 0.00340433 0.00295153 4.88321 -3.2799 4.90918 53 2 H 1.78952 3.42783 22.3895 -0.0122666 0.0132308 -0.00506641 1.14559 -0.398665 -0.892284 54 2 H 2.91997 3.80271 21.2727 -0.000410366 0.00157258 0.00266587 -1.58981 2.98366 -1.8972 55 1 O 5.24696 9.24948 4.09993 0.00390263 0.003854 -0.00160013 -1.5093 0.528127 10.8451 56 2 H 6.15626 9.61463 4.29872 0.00386428 0.00232824 0.00210522 -1.65686 4.41111 -0.2125 57 2 H 5.00757 9.45017 3.15013 0.00999541 0.000223051 -0.00405863 -3.1479 1.23336 1.80695 58 1 O 11.3208 10.4614 8.49547 -0.00061106 -0.00437898 -0.00978895 7.17624 -5.44548 10.1576 59 2 H 11.4101 10.138 9.43735 -0.00727804 0.0268689 0.00172222 -5.64012 -0.627941 -1.79115 60 2 H 10.548 10.0025 8.05742 -0.00799347 -0.00656944 0.00515326 2.14073 3.77848 -5.1846 61 1 O 6.30625 13.9237 20.2652 -0.0012359 0.00109883 -0.00208539 7.75474 2.717 2.27827 62 2 H 6.50165 13.8342 21.2416 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1428 2 H 13.019 9.59232 0.0864719 0.023762 0.0221986 0.0184405 0.269584 3.52437 0.427226 1429 1 O 5.30184 21.7304 15.0823 -0.00243726 -0.000734755 0.0007621 -3.20567 -2.51799 1.48846 1430 2 H 4.97865 22.661 14.9111 0.00152755 0.000866907 0.001165 2.12657 1.02154 2.13694 1431 2 H 4.8481 21.0991 14.4537 0.005566 0.00337191 -0.00935141 0.317275 2.65921 -2.47218 1432 1 O 12.2764 15.3332 11.6102 -0.00503469 0.000559173 0.00803034 4.97364 -2.17826 6.64477 1433 2 H 11.769 14.882 12.3441 -0.000647249 -0.0252136 -0.0045871 -2.13854 1.16898 -3.18645 1434 2 H 13.2245 15.4708 11.8963 -0.00465611 -0.00397194 0.00943877 0.434607 -3.94349 1.79483 1435 1 O 6.18496 15.3486 24.2801 0.00209043 0.00447104 0.00410552 -5.29892 4.92533 -0.892635 1436 2 H 6.90112 16.0146 24.4882 -0.011385 0.0153031 0.0165373 -1.16508 1.06734 -4.68056 1437 2 H 5.35091 15.8295 24.0103 -0.00628529 -0.00755755 0.00806618 -1.5865 -2.38121 0.927819 1438 1 O 3.46343 12.1958 18.0364 0.000314824 -0.00180776 -0.0044276 1.947 3.15936 -2.54998 1439 2 H 2.93232 12.7042 17.3588 0.0010029 0.00559102 0.00036298 0.44997 -2.9171 -2.53575 1440 2 H 3.64901 12.7836 18.8237 0.00236514 -0.00916096 0.000766945 -4.68135 1.99555 -0.581378 1441 1 O 24.5925 21.811 23.228 0.000386195 0.00159248 -0.00600176 1.83336 -12.2643 5.53472 1442 2 H 0.569361 21.982 23.5517 0.00503333 0.00710548 -0.021869 -0.869493 4.08361 -1.52799 1443 2 H 23.9382 22.101 23.9263 0.0109889 -0.0183823 0.0124886 1.44601 5.35666 -3.84367 1444 1 O 3.04625 15.6544 1.19023 0.00525596 0.00183432 -0.00489228 -11.8939 4.49562 16.2387 1445 2 H 2.60478 16.5502 1.14325 0.0101924 0.00445886 -0.0040431 8.35497 4.39351 -5.09018 1446 2 H 3.76423 15.6727 1.88583 0.0100782 -0.00082908 -0.00960627 3.00096 -0.822836 -2.94588 1447 1 O 6.01986 19.0246 24.4281 0.00531517 0.00043942 0.00598788 -5.50265 0.0120504 -11.1747 1448 2 H 5.26599 19.1647 23.7864 -0.00481571 0.00215257 0.0180145 3.20363 -2.12051 -4.45815 1449 2 H 6.81702 18.6768 23.9349 -0.0112058 -0.0254068 -0.00282359 1.33559 1.07057 6.16334 1450 1 O 9.74025 17.478 11.8033 0.00335723 -0.00286374 0.00485801 -6.58291 -0.554455 2.50899 1451 2 H 9.15608 17.353 12.605 0.0215158 -0.0326848 0.0136515 0.254944 3.79386 -2.60407 1452 2 H 9.20042 17.8614 11.0541 -0.0189792 0.003971 0.0242574 3.70964 4.73806 2.54494 1453 1 O 6.67307 8.65118 1.65229 0.000803734 0.00986447 -0.000891078 -1.20276 5.67125 -1.12075 1454 2 H 6.78115 7.97059 2.37673 0.00694184 -0.00431194 -0.0149432 -0.451071 -0.901756 -2.59187 1455 2 H 7.38117 9.35106 1.74422 0.0149809 -0.00357641 -0.00630913 0.49051 -1.29338 -2.19544 1456 1 O 16.6789 13.9253 20.4768 -0.00150765 -0.00460276 0.00224544 -11.9549 -5.17262 -5.71044 1457 2 H 16.6021 13.0555 19.9898 -0.0104276 0.00233512 -0.00908544 4.53479 -3.03431 4.83914 1458 2 H 15.8351 14.0986 20.9845 -0.00434481 0.00310414 -0.00480941 -0.421204 -2.54179 0.472277 1459 1 O 20.7893 14.0857 16.6736 0.00160487 -0.00617003 -0.00347358 1.06542 5.20076 9.27172 1460 2 H 20.4115 13.9582 17.5905 -0.0170035 0.0158695 -0.00788683 2.33575 -4.79652 -1.3899 1461 2 H 21.7306 14.4152 16.7438 0.000950894 -0.00624005 0.00765731 -0.823878 2.14695 0.308409 1462 1 O 13.9633 8.69129 1.66849 -0.00115192 0.000872497 -0.00113836 -1.91735 -9.78297 -17.4881 1463 2 H 14.1721 9.39444 2.34796 0.00520801 -0.00233768 0.000445083 -2.63573 0.473293 -1.58565 1464 2 H 14.797 8.44921 1.1724 -0.00957536 0.0175193 -0.0237223 -0.45002 0.591652 1.84154 1465 1 O 23.5693 8.9706 20.1517 0.00603721 0.00262158 0.00289754 11.3932 1.03526 6.52854 1466 2 H 22.924 9.25767 20.8594 0.0152292 0.0109615 0.00813577 -5.75149 -5.81337 -3.6762 1467 2 H 24.0137 8.11968 20.4312 0.00197243 0.000123737 0.0022561 -1.13942 -1.56119 -1.64261 1468 1 O 3.56616 0.437337 2.29447 0.00273353 0.00267014 0.00288995 -13.1097 7.78053 2.67954 1469 2 H 3.10594 0.427947 3.18205 -0.0118653 -0.00995002 -0.00464335 0.939381 1.76198 -0.0211804 1470 2 H 4.45504 24.9402 2.37518 0.00325013 0.00498273 0.0119487 -3.06672 -3.86377 -1.6031 1471 1 O 21.5818 23.3238 13.0732 0.00233855 0.00616329 0.0061186 -0.0649298 -3.64627 3.70526 1472 2 H 22.2795 23.4958 12.378 0.00796579 0.00630219 0.0115893 -2.65765 2.63625 -1.56438 1473 2 H 21.9642 23.4999 13.98 -0.0014188 -0.00487462 0.0100125 1.11368 2.25413 -1.07726 1474 1 O 10.9242 17.3064 4.74049 -0.00328418 -0.00046357 0.00527401 8.91298 -3.08396 1.25911 1475 2 H 11.4026 16.5036 5.09572 0.0150595 0.00541426 -0.00567782 -5.04731 -1.93679 0.471796 1476 2 H 10 17.0469 4.46068 -0.00506985 -0.0130588 0.0222988 0.233948 4.8387 0.244293 1477 1 O 9.25401 16.3422 21.7872 -0.00508734 0.000974038 0.00647257 -1.09711 -6.08224 -4.02 1478 2 H 10.1374 16.5252 21.3561 -0.00979153 0.0281844 0.00807567 -1.35907 0.943588 1.84828 1479 2 H 8.54152 16.3097 21.0865 -0.00820369 0.0136887 0.00885481 -0.968454 0.787873 1.15722 1480 1 O 11.6866 9.27811 22.0495 -0.00372091 -0.00338043 -0.000800657 -4.677 12.2033 4.96812 1481 2 H 10.9105 9.73266 21.6128 0.00921967 -0.00164971 -0.0223135 0.625211 -1.27388 -0.051318 1482 2 H 12.177 9.93375 22.6235 -0.00613631 0.000744824 -0.00320013 -3.64488 0.316006 3.6429 1483 1 O 10.1302 8.67397 24.3112 -0.000945326 -0.00574557 -0.00826023 -5.06975 -1.3153 -7.41547 1484 2 H 10.6936 8.66211 0.183598 -0.00336239 -0.00669979 -0.00645364 -0.969626 -0.943383 -0.0153759 1485 2 H 10.7161 8.79454 23.5099 0.00123999 -0.00148123 -0.00619704 0.296254 0.83008 0.150725 1486 1 O 20.9321 22.0398 21.7277 0.00487146 0.00251939 0.0038301 -5.73919 -6.11446 -3.9526 1487 2 H 20.3465 21.4284 22.2597 -0.00225036 0.00580775 3.97276e-05 0.375173 -2.10308 -1.67907 1488 2 H 20.4961 22.2387 20.8502 0.00971569 0.00858776 0.00263907 -0.663387 1.43275 0.435823 1489 1 O 4.0995 21.6051 18.9603 0.00297932 -0.00084569 -0.0010463 13.0084 -4.39885 0.414242 1490 2 H 4.4799 20.8537 18.4215 -0.0231604 -0.0186954 0.00516426 -3.0065 0.513073 0.801423 1491 2 H 4.24863 21.4268 19.9327 -0.000691134 0.00347025 0.000453419 -2.50777 -1.81603 0.210133 1492 1 O 1.87621 24.7669 0.285178 0.00313211 -0.00199726 0.00597762 -8.4916 -2.33709 2.30114 1493 2 H 2.36768 0.0157213 1.13205 0.00239579 0.00342219 0.00527409 4.31119 3.18999 -3.50839 1494 2 H 0.956125 25.1553 0.332865 0.0109213 0.0184861 -0.00682496 -0.935944 -5.5892 4.94466 1495 1 O 12.2952 16.5365 15.6852 -0.00428414 0.00579784 -0.000446449 -7.85158 -0.997315 -0.444087 1496 2 H 12.1384 16.91 14.7711 -0.0027499 -0.00117516 -0.00371771 3.30322 2.51719 0.494794 1497 2 H 12.5837 17.2702 16.3001 0.0237533 0.00519523 -0.0126778 2.68125 -5.47134 1.32862 1498 1 O 3.77083 16.8012 18.6272 -0.00102919 -0.00242515 0.0074532 1.29692 11.1928 -0.561616 1499 2 H 3.24712 17.6092 18.8966 0.00509991 0.0053318 -0.00336986 0.847812 0.548972 0.154103 1500 2 H 4.61546 17.087 18.1749 0.00242865 -0.0149381 0.00568979 -4.32863 0.104576 -7.80952 1501 1 O 10.855 4.41349 16.0603 -0.00135606 0.00326141 0.00322841 -3.98634 2.36137 -6.24206 1502 2 H 10.2365 3.88108 16.6379 0.00955609 -0.0215894 -0.00772427 3.51941 2.85157 2.62922 1503 2 H 10.3306 5.09458 15.5496 -0.0196526 -0.0175563 -0.00609702 2.60861 3.50282 5.10647 1504 1 O 9.62096 18.6119 19.1793 -0.00192677 -0.000441359 0.00243631 -2.37022 -0.790335 8.65043 1505 2 H 10.4052 18.0067 19.3152 0.00683122 0.007134 -0.0133825 0.746301 2.37656 -0.332656 1506 2 H 8.77501 18.0868 19.2706 0.00544304 -0.0147349 -0.0101187 1.32057 -1.36082 -3.93364 1507 1 O 18.1109 8.52694 0.0896853 -0.0052261 -0.00199232 0.00138703 4.68247 -3.81293 -2.91095 1508 2 H 17.4298 7.79732 0.14899 -0.0346718 0.0247506 -0.00613893 -1.14693 6.40804 -0.912031 1509 2 H 18.0452 8.9724 24.1505 0.0283525 -0.00534025 -0.00295769 -4.35542 2.71864 4.71931 1510 1 O 20.0254 14.2086 24.0517 0.00337067 -0.00406465 -0.0035916 3.71499 1.77871 0.680491 1511 2 H 20.6868 13.6555 24.5579 0.00169297 -0.0234865 -0.0223376 -4.21241 -0.741479 1.51573 1512 2 H 20.5118 14.8485 23.4571 0.00522051 -0.0167261 -0.0159207 0.821827 -3.30836 -1.94491 1513 1 O 23.3336 23.8152 15.3823 -0.0034947 0.00645422 -0.00548732 -3.96285 -1.62313 -3.635 1514 2 H 23.984 24.5414 15.1603 -0.00912821 0.0162846 0.00960057 -2.40201 1.75916 3.24083 1515 2 H 23.005 23.9369 16.3187 0.00265411 -0.021015 0.000361544 0.367506 -5.37479 -1.41279 1516 1 O 12.0721 21.2441 20.8733 -0.00839898 0.00210806 0.0042398 4.2977 -7.81582 -0.0806408 1517 2 H 12.8722 20.6478 20.8106 -0.0306672 -0.0279088 0.00330091 -2.33616 1.63935 -0.477231 1518 2 H 11.9376 21.7142 20.0012 0.00837144 0.00737564 0.00435757 5.52805 4.9592 2.93701 1519 1 O 24.0396 0.331682 3.59072 0.0049637 0.00620849 -0.00796722 13.8171 2.8158 0.647051 1520 2 H 23.5904 0.99686 2.99454 -0.00394556 0.0106084 0.00343255 -5.97344 -4.56885 0.768965 1521 2 H 23.9019 24.3645 3.2261 0.007938 0.00957202 -0.0180058 1.54077 -1.62147 5.02377 1522 1 O 11.2388 16.8562 0.502133 -0.00206979 -0.0053845 0.00125038 1.35991 -7.04817 -13.8724 1523 2 H 10.5258 17.3673 0.98186 0.00710056 0.00249879 0.00674429 5.30016 -3.31453 9.1052 1524 2 H 12.0206 17.4556 0.330897 0.00548738 -0.0153569 4.4311e-05 1.69429 -2.242 2.16707 1525 1 O 1.91516 22.7893 18.2813 -0.00116581 0.00736424 0.00288838 -13.9411 11.3677 -7.38551 1526 2 H 1.88601 23.692 18.7103 0.000387649 0.00569083 0.00683592 0.757283 -1.25159 3.75954 1527 2 H 2.80903 22.3718 18.4437 -0.00847153 -0.00291366 0.0173942 -4.78584 -4.46438 2.46567 1528 1 O 19.5724 16.194 1.05103 0.00450742 -0.0082594 0.00444169 7.66404 -6.36773 -3.59071 1529 2 H 19.891 15.6623 1.83551 0.00793246 -0.0293708 -0.011041 -0.419759 4.75777 1.545 1530 2 H 19.3566 15.5761 0.295124 0.0218674 0.0135512 -0.0185557 2.04485 -1.37943 4.23831 1531 1 O 19.9047 0.888743 22.0065 0.00564601 0.00335479 0.00216215 -4.01183 8.78338 2.32328 1532 2 H 20.621 0.3681 22.4707 -0.00714202 -0.0200339 -0.00407179 -2.81194 -1.52623 -2.04075 1533 2 H 20.1941 1.09339 21.0716 0.000555817 -0.0133617 -0.00322981 -3.4513 2.69076 0.443262 1534 1 O 17.8903 16.9073 20.6372 -0.000709408 0.00440607 -0.00608284 4.59801 3.44602 9.05664 1535 2 H 18.1877 16.3799 21.433 -0.00430311 0.00580632 -0.00363355 -2.15398 -2.6623 -0.437498 1536 2 H 17.9403 16.3337 19.8198 -0.0114779 -0.00179069 -0.00255046 -6.59676 0.717699 0.245318 ITEM: TIMESTEP 50062 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0574936 24.8919 -0.0574936 24.8919 -0.0574936 24.8919 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2785 23.1355 20.9753 0.000936472 -0.00206799 0.00383896 11.1118 4.61865 -0.00840768 2 2 H 18.1384 23.3919 20.5343 0.00323136 0.010559 0.0152898 2.59565 -3.36312 3.10578 3 2 H 17.4459 22.934 21.9402 -0.00450532 -0.0254351 6.64157e-05 -2.67151 1.14534 -0.670825 4 1 O 2.19383 19.169 19.4425 0.00114289 0.00310646 -0.00233764 -4.06801 -6.22153 -3.51532 5 2 H 2.11699 19.4462 18.4849 -0.0217847 -0.00347022 -0.002599 5.25514 2.29148 1.50834 6 2 H 2.03041 19.9596 20.0324 -0.00895301 0.0020556 -0.00343666 5.10023 -1.63646 2.56377 7 1 O 4.18708 3.02901 0.920283 -0.000255646 -0.00567889 0.00303788 -0.872078 -1.35531 2.67594 8 2 H 3.76703 2.3259 1.49375 -0.00481923 0.0203598 0.0319455 2.72254 0.00406208 -4.07069 9 2 H 3.47466 3.51926 0.418512 0.00128481 -0.00898254 -0.00269017 -0.607688 -1.92292 -0.697268 10 1 O 6.77405 23.08 -0.0644336 -0.00104752 -0.00324595 -0.00580903 2.3615 14.5201 -12.2318 11 2 H 7.17302 22.2976 0.413504 0.00589689 0.00629967 0.00438902 -8.85381 -2.38559 0.176606 12 2 H 7.34709 23.3194 24.1014 0.0201144 0.0188647 0.0162153 -0.395807 -2.53466 2.10158 13 1 O 7.5506 2.55854 4.34616 -0.00584594 0.00179806 -0.000372337 1.14134 -1.12821 -1.66532 14 2 H 8.39287 2.23178 3.91782 0.00782086 0.00795347 0.0214803 0.105273 -0.915472 4.46881 15 2 H 7.34839 2.00145 5.1514 -0.0202305 0.00315736 -0.00286112 -3.62416 0.799791 -1.02736 16 1 O 17.6422 15.0421 22.8743 0.00714762 0.000700649 -0.00342684 1.70891 -4.86176 -4.82367 17 2 H 18.4092 14.6102 23.3484 0.015095 -0.00161157 -0.0180593 1.0147 2.14056 -0.898172 18 2 H 17.4326 14.5283 22.0425 -0.00836064 0.00299264 -0.00113231 1.52915 -0.947949 0.415019 19 1 O 14.2167 22.6073 23.0431 -0.00633648 -0.00188486 -0.00612164 1.52705 -4.015 -0.91734 20 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12.7048 15.1201 -0.0118878 0.020321 -0.00418333 -1.56763 3.05156 2.00835 1410 2 H 2.9052 13.2414 15.1761 0.00188572 -0.0193056 0.00275773 -1.11659 -6.01107 0.340774 1411 1 O 15.5977 6.98848 3.74278 0.00100617 -0.00199083 0.00724552 6.45067 -1.06532 7.08537 1412 2 H 16.3063 6.28434 3.78432 -0.00247801 -0.00640504 -0.00465596 0.191967 -0.0758672 -5.23746 1413 2 H 16.0218 7.89199 3.80113 0.00736005 -0.00447528 0.00219572 0.697702 -0.173648 -2.34348 1414 1 O 21.8288 24.2221 22.8504 -0.00158916 -0.00579813 -0.00554597 -2.59953 -3.87546 7.74354 1415 2 H 22.4348 23.9207 23.5863 0.00396956 -0.00996076 -0.0116034 -2.33491 0.67439 2.42523 1416 2 H 21.3373 23.4343 22.4797 0.0105088 -0.00678682 -0.0198497 4.58374 -0.100948 -3.91794 1417 1 O 9.20155 21.3757 20.3689 0.0005126 0.00202838 0.00194776 9.8162 -0.0879619 8.75168 1418 2 H 10.0728 21.7902 20.6311 0.000114749 0.00738921 -0.00459311 2.23125 -2.94513 -0.676481 1419 2 H 9.353 20.4257 20.0967 0.00527757 0.00490689 -0.00601543 -2.74529 0.946377 -3.93765 1420 1 O 23.7013 0.576172 21.6123 0.00201924 -0.00229047 -0.0045755 -3.30374 10.3676 -9.41351 1421 2 H 23.492 0.838516 20.6705 0.00110239 -0.00468495 -0.0052064 -3.10375 -0.858941 -0.393025 1422 2 H 22.9104 0.114243 22.0132 0.0042009 -0.0061702 -0.00435223 2.23773 -1.65969 1.54098 1423 1 O 3.87506 19.4041 22.6796 -0.00923102 0.00485554 -0.000267953 5.74417 -3.40241 3.7785 1424 2 H 3.09435 19.8444 22.2366 -0.00374614 0.00749047 -0.00765312 2.92322 -0.316737 -3.96157 1425 2 H 3.64528 18.4547 22.8931 -0.0122707 0.00373088 -0.00781876 0.20141 -0.687997 -2.62532 1426 1 O 12.859 10.3074 24.3582 0.00556938 0.00110275 0.000807523 15.0434 -2.3542 3.28026 1427 2 H 12.5171 11.1393 24.7951 0.0207699 0.0167715 -0.0167346 -9.32936 -2.9794 -6.71908 1428 2 H 13.0427 9.61572 0.107065 0.0236823 0.0235895 0.0185328 -0.677471 3.15413 -0.00132537 1429 1 O 5.30055 21.7281 15.0827 -0.0025215 -0.000803808 0.000802177 -3.19742 -2.75068 1.56401 1430 2 H 4.98186 22.6603 14.9123 0.002424 0.00128591 0.00207216 2.19083 0.996291 2.23244 1431 2 H 4.855 21.1015 14.4435 0.00571538 0.00449412 -0.0103657 0.39675 2.74405 -2.40487 1432 1 O 12.2715 15.3332 11.6185 -0.00490756 0.000498326 0.00820195 4.82868 -2.48382 6.34916 1433 2 H 11.768 14.8566 12.3389 -0.00151537 -0.0246778 -0.00586258 -2.04329 1.43823 -2.95394 1434 2 H 13.2198 15.4655 11.9062 -0.00448669 -0.00552618 0.0101202 0.386352 -3.54055 1.47881 1435 1 O 6.18803 15.3527 24.2822 0.00193591 0.0045906 0.00408719 -6.55151 4.14529 -0.57527 1436 2 H 6.89042 16.0295 24.5018 -0.0117822 0.0156931 0.0145135 -0.736793 0.796083 -5.08641 1437 2 H 5.34548 15.8209 24.0166 -0.00687292 -0.00848371 0.00841514 -1.23823 -2.07324 0.745259 1438 1 O 3.46526 12.1941 18.031 0.000370057 -0.00172582 -0.00449674 2.27169 3.13535 -2.66573 1439 2 H 2.935 12.7091 17.3578 0.0011342 0.00436475 -0.000684326 0.181616 -2.99655 -2.51038 1440 2 H 3.65187 12.7748 18.8232 0.000392986 -0.00833246 0.000545135 -4.8226 2.00534 -0.488049 1441 1 O 24.5908 21.8109 23.2203 0.000444166 0.00127269 -0.00586136 2.59352 -12.2155 5.29872 1442 2 H 0.576196 21.9884 23.5276 0.00461835 0.00878539 -0.0224156 -1.13492 4.00271 -1.08338 1443 2 H 23.9475 22.0821 23.936 0.01148 -0.0160588 0.0108988 0.908601 5.85608 -3.82845 1444 1 O 3.05292 15.6557 1.18743 0.00495248 0.00195675 -0.00447001 -11.3982 4.83722 16.1313 1445 2 H 2.61835 16.5549 1.14004 0.0135706 0.00618751 -0.00613833 7.91008 3.93033 -5.00026 1446 2 H 3.77638 15.6712 1.87738 0.0112693 -0.00119507 -0.0108075 2.72748 -0.93959 -2.83188 1447 1 O 6.02618 19.0239 24.4319 0.00515814 0.000431683 0.00569633 -6.59054 -0.610835 -11.2168 1448 2 H 5.26304 19.1653 23.8016 -0.00349781 0.00122934 0.0160774 3.15073 -2.32966 -4.8929 1449 2 H 6.80703 18.6505 23.9314 -0.0105266 -0.0249028 -0.000238112 1.9476 1.38372 6.29597 1450 1 O 9.74397 17.4742 11.8083 0.00318803 -0.00288989 0.0049253 -6.40999 -1.39921 2.55892 1451 2 H 9.1782 17.3203 12.6181 0.0214933 -0.0310317 0.0125965 -0.384848 4.20406 -2.49266 1452 2 H 9.18274 17.8654 11.0791 -0.0174079 0.00590322 0.0252765 3.87983 4.56708 2.34014 1453 1 O 6.67482 8.66175 1.65319 0.000786148 0.00999572 -0.000923333 -0.154949 4.20721 -1.3315 1454 2 H 6.78894 7.96683 2.36293 0.00669086 -0.00453994 -0.0158894 -0.765115 -0.19233 -1.95196 1455 2 H 7.3971 9.34773 1.73924 0.0150221 -0.00397989 -0.0072057 -0.307294 -0.646936 -2.11774 1456 1 O 16.6765 13.9204 20.4777 -0.0018195 -0.00472241 0.0020934 -11.8679 -3.90298 -5.95294 1457 2 H 16.5919 13.0571 19.9804 -0.00851609 0.000976457 -0.0070266 4.68503 -3.51389 5.08925 1458 2 H 15.8301 14.1009 20.9784 -0.00454488 0.0019627 -0.00459463 -0.53833 -2.96064 0.56737 1459 1 O 20.7895 14.0793 16.6695 0.00162573 -0.00601247 -0.00323462 0.503535 6.94715 9.0577 1460 2 H 20.3937 13.9728 17.5815 -0.0159096 0.0136665 -0.008335 2.95182 -5.83343 -0.761337 1461 2 H 21.7298 14.4091 16.7508 0.00064941 -0.00543973 0.00770774 -0.629587 1.71522 -0.0732223 1462 1 O 13.9619 8.69266 1.66892 -0.00120521 0.000643181 -0.00159808 -2.13955 -7.76703 -17.6488 1463 2 H 14.1765 9.3927 2.34976 0.00417507 -0.002188 -0.000144886 -2.34612 0.250192 -1.25718 1464 2 H 14.7869 8.46751 1.15094 -0.00970898 0.0175645 -0.0228343 -0.184063 -0.391935 2.46041 1465 1 O 23.5736 8.97381 20.1534 0.00634264 0.00264985 0.00306786 11.8663 1.0846 6.44965 1466 2 H 22.9363 9.26796 20.8654 0.0127666 0.00854197 0.00663514 -6.12829 -5.85458 -3.56188 1467 2 H 24.0135 8.12019 20.4318 0.00146278 -0.00053845 0.00156003 -1.31799 -1.62925 -1.7132 1468 1 O 3.57021 0.442113 2.29909 0.00237793 0.00287728 0.00296901 -14.1277 8.01606 3.32016 1469 2 H 3.09582 0.420369 3.17895 -0.0114097 -0.00913476 -0.00456861 1.26762 2.1759 0.385968 1470 2 H 4.45898 24.9423 2.38848 0.00195734 0.0033129 0.0111683 -3.16504 -4.18625 -2.1689 1471 1 O 21.5826 23.3281 13.0792 0.00233456 0.00605349 0.00622462 -0.277307 -4.84974 4.30409 1472 2 H 22.2853 23.5008 12.3893 0.00679624 0.0074749 0.0108888 -2.98513 3.00732 -1.82268 1473 2 H 21.9615 23.4937 13.9895 -0.00090481 -0.0038025 0.00954963 1.36407 2.91613 -1.16278 1474 1 O 10.9213 17.3051 4.74707 -0.00304973 -0.000538761 0.00531117 9.06844 -2.65848 1.49763 1475 2 H 11.4168 16.5079 5.09136 0.0129587 0.00453699 -0.0054498 -5.08902 -2.29523 0.632542 1476 2 H 9.9954 17.0341 4.48436 -0.00497867 -0.0110303 0.0222786 0.210487 4.94774 -0.364582 1477 1 O 9.24944 16.3424 21.7921 -0.00512023 0.000833551 0.00636709 -1.33665 -4.67655 -4.15029 1478 2 H 10.1277 16.5529 21.363 -0.0103338 0.0284205 0.00886859 -1.24337 0.165509 1.9637 1479 2 H 8.53376 16.3229 21.0941 -0.00858108 0.0138918 0.00932657 -0.841454 0.176846 1.10671 1480 1 O 11.6829 9.27541 22.0472 -0.00382664 -0.0030667 -0.000689374 -3.34787 11.8422 3.55464 1481 2 H 10.9201 9.73119 21.5889 0.00937194 -0.00219499 -0.0221458 0.0990778 -1.35157 0.881598 1482 2 H 12.1701 9.93498 22.6193 -0.00772929 0.000861939 -0.00162002 -4.02365 0.24748 3.97307 1483 1 O 10.1296 8.66884 24.3008 -0.00106881 -0.00578404 -0.00845337 -4.35801 -1.53379 -7.22107 1484 2 H 10.6903 8.65585 0.179188 -0.00375199 -0.00708103 -0.00646472 -0.904007 -0.886597 -0.0314715 1485 2 H 10.7177 8.79383 23.5019 0.00136413 -0.00114227 -0.00613387 0.300539 0.804446 0.159881 1486 1 O 20.9354 22.0406 21.7299 0.0047127 0.00236245 0.0037198 -6.47969 -5.92728 -4.54386 1487 2 H 20.343 21.4323 22.2578 -0.00198499 0.00479154 -0.000693871 0.905643 -2.7987 -1.85534 1488 2 H 20.5044 22.246 20.8515 0.00943615 0.00906745 0.00278965 -0.693203 0.869619 0.28699 1489 1 O 4.10405 21.6027 18.9582 0.00329754 -0.000970057 -0.00102831 11.2782 -5.098 0.978292 1490 2 H 4.45744 20.8337 18.4258 -0.0244084 -0.0183762 0.00545699 -2.98262 1.04371 0.603663 1491 2 H 4.24878 21.4284 19.932 -0.00170457 0.00276011 0.000544028 -2.3741 -1.60879 0.225949 1492 1 O 1.88099 24.7628 0.293216 0.00291592 -0.00205446 0.0060314 -8.09126 -2.00481 1.71526 1493 2 H 2.37266 0.0218807 1.13849 0.00424698 0.00472142 0.0037655 4.60514 3.06604 -3.76508 1494 2 H 0.96877 25.1705 0.329088 0.01041 0.0161315 -0.00469463 -1.53873 -5.77345 5.32586 1495 1 O 12.2908 16.5416 15.6842 -0.00447585 0.00577157 -0.000461322 -6.7402 -1.10477 -0.686067 1496 2 H 12.1364 16.9086 14.7671 -0.00139906 -9.01619e-05 -0.00350005 3.20768 2.71137 0.557591 1497 2 H 12.608 17.2735 16.287 0.0245889 0.00287017 -0.0119822 1.32048 -5.73569 2.03557 1498 1 O 3.77126 16.7981 18.6336 -0.00098545 -0.00212574 0.0074108 2.06473 11.7427 -2.80024 1499 2 H 3.25393 17.6137 18.8922 0.00546237 0.00551504 -0.00316756 0.893285 0.328448 0.823954 1500 2 H 4.61829 17.0713 18.178 0.00066971 -0.0148366 0.00253225 -4.14816 0.399462 -7.40882 1501 1 O 10.8539 4.41812 16.0628 -0.00144417 0.00330968 0.00304701 -2.72997 1.27739 -7.6816 1502 2 H 10.2471 3.86151 16.63 0.0108683 -0.0201201 -0.00645775 2.793 4.24918 3.48048 1503 2 H 10.3119 5.07898 15.544 -0.0186066 -0.0159388 -0.00391529 2.45087 4.30766 5.41096 1504 1 O 9.61947 18.6104 19.1807 -0.00199069 -0.000467325 0.0026607 -2.48688 -1.18818 8.46968 1505 2 H 10.4125 18.0134 19.3006 0.00712258 0.00814173 -0.0134988 0.650491 2.47131 -0.214432 1506 2 H 8.78133 18.0709 19.2585 0.00600269 -0.0152168 -0.0117035 1.37021 -0.94603 -3.69183 1507 1 O 18.1048 8.52555 0.093097 -0.00511081 -0.00209359 0.00131281 4.21843 -3.89925 -2.78695 1508 2 H 17.3941 7.82417 0.144714 -0.0348487 0.0272951 -0.00644669 0.32962 5.82599 -0.564454 1509 2 H 18.0717 8.9682 24.1466 0.026427 -0.0041532 -0.00108853 -4.94994 3.0058 4.28904 1510 1 O 20.0275 14.2043 24.0462 0.00347294 -0.00403077 -0.00359811 4.05175 0.877726 -1.12097 1511 2 H 20.6862 13.6316 24.5339 -5.32925e-05 -0.0236441 -0.0215261 -4.20251 0.00591555 2.41679 1512 2 H 20.5159 14.8307 23.4389 0.005533 -0.0179341 -0.0165304 0.678444 -2.49461 -0.976365 1513 1 O 23.3282 23.8197 15.3763 -0.0035978 0.00641118 -0.00556325 -3.86522 -1.77179 -2.08307 1514 2 H 23.9725 24.556 15.1701 -0.0102205 0.0170025 0.0108849 -2.85104 1.68322 2.93701 1515 2 H 23.006 23.9128 16.3181 0.00277692 -0.0230854 -0.00032418 0.221505 -4.57885 -1.89129 1516 1 O 12.0638 21.2446 20.8762 -0.00828473 0.00190518 0.00423419 4.57421 -7.733 -0.41657 1517 2 H 12.8409 20.6188 20.8124 -0.0314932 -0.027055 0.00299051 -1.61232 2.50256 -1.02155 1518 2 H 11.9472 21.7211 20.0049 0.0106676 0.0093776 0.00563514 5.52602 4.67847 3.21375 1519 1 O 24.0428 0.33995 3.58424 0.00532346 0.00627917 -0.00793629 13.6145 2.48921 1.84689 1520 2 H 23.5833 1.00843 2.9997 -0.00637785 0.00870551 0.00379066 -5.74097 -4.60968 0.9529 1521 2 H 23.9082 24.3717 3.21067 0.00850973 0.00887105 -0.0159011 1.2057 -1.76543 5.13446 1522 1 O 11.237 16.85 0.505196 -0.00203307 -0.00555307 0.000904227 1.48117 -5.75607 -12.6183 1523 2 H 10.5344 17.3682 0.992407 0.00922151 0.0010421 0.0103951 4.91109 -3.70608 8.47694 1524 2 H 12.0265 17.4389 0.333413 0.00611541 -0.0162227 0.000880029 1.32589 -1.91397 1.85925 1525 1 O 1.91557 22.7951 18.2831 -0.00152105 0.00764691 0.00271094 -13.2056 10.1302 -6.2298 1526 2 H 1.88832 23.6955 18.7169 0.000684118 0.00519747 0.00828744 0.670666 -1.13111 3.22674 1527 2 H 2.80118 22.3663 18.4606 -0.0104102 -0.00463441 0.0181586 -4.54583 -3.823 1.1997 1528 1 O 19.5758 16.185 1.05733 0.00470311 -0.00840674 0.00432752 7.22824 -4.7666 -5.21163 1529 2 H 19.8976 15.6333 1.82656 0.0077538 -0.0272773 -0.0102359 -0.449028 5.35844 2.34499 1530 2 H 19.3777 15.5889 0.279476 0.0226699 0.0127678 -0.0167128 1.79962 -2.40895 4.65927 1531 1 O 19.909 0.894141 22.0071 0.00553781 0.00356794 0.00221849 -4.3529 7.46241 1.95027 1532 2 H 20.6119 0.349765 22.4646 -0.00822358 -0.0204274 -0.00487201 -2.39161 -0.34935 -1.81046 1533 2 H 20.1926 1.08248 21.067 -0.000852484 -0.01212 -0.00302763 -3.33424 3.30517 0.534127 1534 1 O 17.8888 16.911 20.6299 -0.000593787 0.00448792 -0.00584723 4.25506 2.74215 9.05862 1535 2 H 18.182 16.3845 21.4278 -0.00516515 0.00471 -0.00382322 -1.99484 -2.62552 -0.472617 1536 2 H 17.9266 16.3314 19.816 -0.0141744 -0.00140627 -0.00245512 -6.38302 1.13619 0.216645 ITEM: TIMESTEP 50063 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0552197 24.8896 -0.0552197 24.8896 -0.0552197 24.8896 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2787 23.1316 20.9776 0.00122349 -0.00195267 0.00383779 10.8203 4.23576 -0.147601 2 2 H 18.1411 23.3997 20.5488 0.00426712 0.00919125 0.0165215 2.39096 -3.23813 2.81169 3 2 H 17.44 22.9068 21.9384 -0.00561779 -0.0247676 -0.000164743 -2.68322 2.09864 -0.442928 4 1 O 2.19678 19.1708 19.4388 0.00102494 0.00292513 -0.00242387 -4.97193 -7.69852 -3.0378 5 2 H 2.09818 19.4419 18.4815 -0.01944 -0.00234925 -0.00202427 6.06494 3.11292 1.26339 6 2 H 2.02441 19.9599 20.0281 -0.00678223 0.0014177 -0.00237738 5.36793 -1.43904 2.54342 7 1 O 4.18831 3.02502 0.925452 -0.000272569 -0.00570132 0.00310423 -0.417672 -0.261195 2.34515 8 2 H 3.76435 2.3481 1.52685 -0.00371923 0.0202209 0.0301941 2.5823 -0.695399 -4.40184 9 2 H 3.47745 3.5115 0.417864 0.00101077 -0.00976445 -0.00292741 -0.714004 -1.83442 -0.442759 10 1 O 6.77406 23.075 24.8767 -0.000976379 -0.00284602 -0.00610775 3.09645 16.1181 -10.5108 11 2 H 7.17803 22.3016 0.420118 0.00218108 0.00505329 0.00417984 -9.05469 -3.62605 -1.18918 12 2 H 7.36805 23.3358 24.1159 0.0198438 0.017592 0.0169043 -0.929591 -3.61788 1.20004 13 1 O 7.54566 2.56212 4.34723 -0.005807 0.00175476 -0.00041533 1.93699 -2.21428 -1.61594 14 2 H 8.40145 2.2414 3.94177 0.00776022 0.00755329 0.0232465 -0.405949 -1.02119 4.01733 15 2 H 7.32833 2.00667 5.14965 -0.0216298 0.00347391 -0.00330734 -3.09526 0.721832 -1.11933 16 1 O 17.6484 15.0422 22.8689 0.00719298 0.000577244 -0.00355806 1.63617 -4.58718 -5.15104 17 2 H 18.4234 14.6086 23.3281 0.0154482 -0.000720537 -0.018335 0.670268 2.15401 -0.410086 18 2 H 17.4237 14.5307 22.0397 -0.0076845 0.00252832 -0.000946246 1.73744 -1.29232 0.482619 19 1 O 14.21 22.6035 23.035 -0.00628643 -0.00200157 -0.00614528 2.40982 -4.87755 -0.784724 20 2 H 14.6326 21.8999 23.606 -0.00284162 -0.00848456 -0.0163979 2.94713 -1.14987 -3.76873 21 2 H 14.1104 22.2597 22.1015 -0.011462 0.00849631 -0.00963651 -2.06673 2.6044 -0.537079 22 1 O 16.5969 1.79954 22.2366 -0.00141298 0.00666431 -0.00514003 10.1208 4.69016 -0.0371466 23 2 H 16.3683 2.35517 21.4374 -0.0052403 0.0239 0.00770378 -2.45109 -3.50264 -0.364654 24 2 H 17.5875 1.67172 22.2814 -0.000941645 0.00661082 -0.0119701 0.569829 -1.30574 -4.85083 25 1 O 1.16457 3.7135 0.130384 -0.00196536 0.00622984 0.00192193 5.06277 -3.79674 -1.86198 26 2 H 0.687094 3.2131 24.3532 0.00942355 0.00285095 -0.00353902 -6.25073 2.28679 3.00585 27 2 H 1.30155 4.66163 24.789 0.000901791 0.00557608 0.000511708 -1.59669 0.602851 1.72173 28 1 O 6.26585 14.0272 3.86936 0.000129541 -0.000514131 -0.00546464 -6.47697 -12.5223 -9.56773 29 2 H 6.92874 14.043 3.12104 -0.00446475 0.00555471 -0.00964474 1.94635 -0.508464 1.68495 30 2 H 5.5481 14.7005 3.69305 -0.00565229 -0.00487977 0.000328978 8.83053 10.2758 5.15738 31 1 O 8.85793 1.11855 21.6125 0.00693002 -0.00702477 -0.000408359 -1.8829 7.93275 -6.33943 32 2 H 9.10478 1.32634 20.6661 -0.0135074 -0.0241584 -0.0096401 -2.78883 -8.29833 -1.02883 33 2 H 7.9066 1.38037 21.7739 0.00942454 -0.00659 0.0146992 -0.388047 -1.65383 -1.77756 34 1 O 7.91845 8.8087 6.19858 -0.00530043 0.00359054 -0.00139711 -1.23813 -6.99952 -0.244337 35 2 H 8.55659 9.51713 5.89768 -0.0100262 0.00502911 -0.00864032 3.04669 -2.18865 3.00006 36 2 H 7.35367 9.16347 6.94342 0.00574548 0.000801767 0.00855626 -1.96987 1.08925 -2.87262 37 1 O 7.53231 9.0191 23.949 0.00648957 -0.00447617 0.0068754 -2.53455 -9.29721 -1.71165 38 2 H 7.12845 8.81852 24.8414 0.0131195 -0.0275215 0.00492096 -0.841856 4.7167 -0.750602 39 2 H 8.51875 8.86041 23.9864 0.00771849 -0.000295829 -0.00307589 0.473014 5.84189 3.68426 40 1 O 17.2496 0.421696 15.4927 -0.00186244 -0.00230714 0.00243216 -5.36137 2.42795 -1.22363 41 2 H 17.5533 0.282486 14.5503 -0.00633579 -0.0209825 0.00358034 0.184414 -3.78286 1.58256 42 2 H 18.0354 0.363102 16.1081 -0.00101835 -0.00497306 0.00138875 -0.971476 4.19321 1.13734 43 1 O 19.9019 1.83801 2.90527 0.00498753 0.00146339 0.00216923 2.39828 -6.98892 -1.88536 44 2 H 19.1931 2.17816 2.28762 0.0135767 -0.00399572 -0.0110126 -4.55379 -1.97062 5.4707 45 2 H 19.8289 0.843744 2.981 -0.00414592 0.00333901 0.0200504 -1.524 0.931114 3.7815 46 1 O 23.7872 1.03555 6.12316 -0.00399228 -0.00474032 0.00864721 -0.509203 3.64436 0.610888 47 2 H 24.0046 0.912371 5.15507 0.0156976 -0.0185577 0.0146342 -7.15924 -5.24529 0.634937 48 2 H 22.9713 1.60666 6.21141 -0.00334985 0.000300833 -0.0159281 2.14239 0.384318 2.34391 49 1 O 22.2934 8.8363 12.4229 0.00239052 0.00329668 -0.00227626 6.84964 3.95409 4.13117 50 2 H 22.237 7.83926 12.4715 0.00118538 0.00393401 0.0135591 2.72127 0.311356 -7.74345 51 2 H 21.4469 9.23545 12.7747 0.0135789 0.0105523 0.0169415 -0.0574311 -3.06456 -0.805134 52 1 O 2.47485 4.11617 22.1145 0.00130334 0.00322735 0.00317011 5.17704 -3.51684 3.33426 53 2 H 1.76962 3.45716 22.3752 -0.0113711 0.0130288 -0.00566551 1.03443 -0.100967 -0.525053 54 2 H 2.92116 3.81132 21.2733 -0.00169412 0.0039755 0.00110362 -1.48066 2.76715 -1.83309 55 1 O 5.25719 9.25832 4.1002 0.0038262 0.00387736 -0.00103105 -1.48819 0.356717 10.909 56 2 H 6.16483 9.62392 4.30554 0.00253714 0.00595243 0.001816 -1.54373 4.28322 -0.490273 57 2 H 5.02753 9.45264 3.14672 0.00737631 0.00115749 -0.002627 -3.16264 0.982989 1.64265 58 1 O 11.3203 10.453 8.4778 -0.000248202 -0.00458414 -0.00924461 6.68495 -2.24509 10.6503 59 2 H 11.3916 10.1915 9.44017 -0.0112269 0.0253957 -8.86421e-05 -3.88531 -2.94556 -2.50027 60 2 H 10.5345 9.99308 8.06479 -0.00607069 -0.00385237 0.000558518 2.49143 2.76384 -5.81543 61 1 O 6.30632 13.9256 20.2584 -0.000834638 0.00128596 -0.0019593 7.56434 4.4131 2.55587 62 2 H 6.49547 13.8777 21.239 -0.00550359 0.0224914 0.000147583 -3.31378 0.95596 -0.208873 63 2 H 6.89542 13.2795 19.7734 0.0176331 0.00699151 0.0124846 -4.12793 -3.95521 3.03579 64 1 O 19.8291 23.972 3.31741 -0.00301897 0.00369649 -0.000638108 10.4783 9.95578 7.48514 65 2 H 19.9344 23.8499 4.30414 -0.00710561 -0.00563695 -0.00118005 -2.87159 1.92958 0.790675 66 2 H 19.0531 23.4299 2.99552 0.00315788 0.000302599 -0.0103454 0.992597 1.86647 -1.44986 67 1 O 20.885 8.46659 0.0803535 0.00235572 0.00282483 0.00107982 -9.17243 -2.72289 -12.7889 68 2 H 21.0262 8.86013 0.988543 0.020393 0.00076164 -0.000670137 6.47372 -3.43032 -1.34021 69 2 H 19.9232 8.2158 -0.0282575 0.00503449 -0.0201344 0.0287847 1.00482 4.40668 3.19233 70 1 O 4.50941 5.27568 2.6809 0.00121167 0.00159931 0.00307507 -2.03719 5.03635 -4.72741 71 2 H 3.86713 6.02763 2.53364 0.00789597 0.00636605 -0.00293658 -1.42355 -1.33534 -1.63388 72 2 H 4.38896 4.5893 1.96395 0.013135 0.00941844 -0.00666106 2.0041 -1.54172 2.07717 73 1 O 24.0551 8.84268 2.51041 0.00432055 -8.37727e-05 0.00535964 -12.2791 -5.48506 2.63459 74 2 H 24.2337 7.85895 2.50973 -0.0114467 -0.00314343 0.0139373 4.86919 1.45677 3.54261 75 2 H 24.1807 9.20354 3.43434 0.00788137 0.00558421 0.00283925 4.26907 4.68882 -2.58638 76 1 O 10.3544 14.2496 13.8157 0.00524108 -0.00246394 -0.000771972 -0.910543 3.84092 -3.33066 77 2 H 9.79354 14.3654 12.9962 0.0146409 0.00446359 -0.00643562 0.741746 1.01138 -0.196642 78 2 H 9.93554 14.742 14.5785 0.00909124 0.011198 -0.00724421 0.71203 -0.841914 0.190609 79 1 O 17.2145 10.0177 6.17454 -0.000937142 0.00207312 -0.00628189 -4.51234 -8.62417 6.15423 80 2 H 16.992 10.2405 7.12349 0.000381548 -0.00149578 -0.00495264 11.3486 2.16453 2.46017 81 2 H 17.4448 9.04726 6.10522 0.0045387 0.00341227 -0.00932157 2.19889 0.0748627 0.898476 82 1 O 9.8311 14.209 23.8453 0.00513062 0.00618007 -0.00180534 2.24435 5.98923 -4.37159 83 2 H 9.45369 14.5278 22.9761 -0.00368036 -0.0119754 -0.00484779 1.41086 1.60573 0.737393 84 2 H 10.1912 14.9881 24.358 -0.00808526 0.019685 -0.0126929 -0.403213 -1.60587 0.955215 85 1 O 9.81365 10.7154 5.94389 0.00169704 -0.00193986 0.00281703 -1.63356 1.46433 -0.413778 86 2 H 10.699 10.5756 5.50094 -0.00704581 -0.00864254 -0.0129275 -1.2834 -3.45507 0.663988 87 2 H 9.29277 11.4027 5.43808 0.00246543 0.0104608 0.0185331 3.88729 1.1178 -0.897331 88 1 O 17.5115 2.32492 1.63483 -0.00173556 -0.00160465 0.00448658 -4.64603 8.44475 -5.16539 89 2 H 16.801 3.02339 1.71795 0.00263276 0.0055721 -0.0164133 -0.806928 -1.51082 -1.83651 90 2 H 17.0857 1.42282 1.56716 -0.00900263 0.00306496 -0.0149443 4.58168 -0.839349 2.90975 91 1 O 21.2668 9.28705 2.54261 -0.00442054 -0.005118 0.000612503 0.726875 3.36833 12.6324 92 2 H 22.2634 9.24536 2.61078 -0.0046956 -0.00379927 0.00810714 0.162682 -1.39962 -3.45118 93 2 H 20.8663 8.51831 3.04084 -0.00827191 0.0123449 0.0248405 0.202855 0.763738 -2.54181 94 1 O 7.5187 11.541 19.686 -0.00756626 0.00365583 0.00646067 -4.04174 3.56582 -1.78525 95 2 H 6.90657 11.1838 20.3913 -0.0136388 -0.00589797 -0.00340431 2.40101 -2.84253 -0.0823477 96 2 H 7.07317 11.4749 18.7934 0.000909675 0.0132949 0.00131493 -0.636737 -1.54701 0.685696 97 1 O 0.704002 17.1363 20.4575 -0.00490042 0.00152679 -0.000410757 3.02833 -5.13333 1.49014 98 2 H 24.7075 17.1991 20.1264 -0.00581755 -0.00128876 0.00112835 0.578496 3.18467 -0.367094 99 2 H 1.2372 17.8993 20.0925 -0.00160968 -0.0105694 -0.0213856 2.32332 -2.30109 2.92257 100 1 O 9.52222 15.9859 16.3008 -0.000255211 -0.000123488 -5.49988e-05 4.45973 2.9506 -6.99594 101 2 H 10.4394 16.1941 15.9617 -0.000127206 -0.0157228 -0.00986341 2.59914 1.02952 8.67968 102 2 H 9.52281 15.0832 16.7306 -0.0102904 0.00113643 0.00299456 -2.5032 1.31869 1.39748 103 1 O 1.27653 10.3309 18.2221 -0.00176187 -0.000578857 0.00607618 3.03427 3.50534 -2.29742 104 2 H 2.1099 10.8153 17.9565 -0.00631023 0.00205722 -0.00408681 1.09385 0.882133 4.95522 105 2 H 0.506864 10.9691 18.2253 -0.000907875 0.00060775 0.030846 1.84797 -0.0457303 -0.890591 106 1 O 3.3369 16.8305 23.3144 0.00230575 0.00670375 0.00343859 -0.228899 10.5835 -0.876217 107 2 H 2.58796 17.1388 23.9007 -0.000722542 -0.00280723 0.00486164 1.13372 -1.77779 2.33853 108 2 H 2.98745 16.1768 22.6434 0.00898741 0.0038127 0.00251322 -0.470766 1.44885 -0.439512 109 1 O 19.611 9.81814 10.4746 -0.00167712 -0.00217896 -0.00143669 -8.39329 1.42972 -1.54823 110 2 H 18.9904 9.71902 11.2522 -0.0111421 -0.00706224 -0.00938566 1.02696 -1.79684 0.401818 111 2 H 19.7198 8.93417 10.0203 0.0120015 -0.00169187 0.000525026 2.11662 0.402751 0.864243 112 1 O 13.4706 13.918 17.0598 -0.00175439 0.0107368 -0.00072044 -6.5508 8.695 -2.93741 113 2 H 13.5638 13.6622 18.0218 0.00594172 0.010612 -0.00131569 -1.89738 -5.16114 -1.67489 114 2 H 12.8034 14.6578 16.9748 -0.00587832 0.00781552 0.00415337 3.28057 4.22044 3.81594 115 1 O 16.9835 9.50181 3.53436 -0.0017265 0.00212967 -0.000493419 2.22115 -11.996 -5.02929 116 2 H 17.6214 9.66228 2.78141 -0.00917503 -0.0133315 -0.0103648 0.0701487 5.59229 2.18971 117 2 H 17.3782 9.84824 4.38513 0.00978587 0.0136173 -0.0102987 -5.67347 2.38775 0.116034 118 1 O 21.4498 10.8511 22.9967 0.00164132 0.000761622 -0.00183166 11.7049 -9.90946 5.70566 119 2 H 21.3754 10.1095 23.6631 0.0231655 0.00240341 0.00270634 -5.9829 1.49899 0.259066 120 2 H 21.2 10.5111 22.0903 0.00253236 -0.00965155 0.00162917 -4.96803 2.23071 1.14836 121 1 O 23.1222 15.3452 4.38858 0.000887385 0.00350478 0.00248846 -9.27631 -11.5264 8.95549 122 2 H 23.4618 14.9798 5.25507 0.0180226 0.0256463 0.0053191 0.627109 -2.90017 -2.98987 123 2 H 23.6734 14.9851 3.63616 -0.00863331 -0.00931541 0.00138335 2.45978 6.47961 0.127006 124 1 O 17.7532 10.3148 22.7002 0.00441319 0.00324055 0.000656745 -4.59691 -3.12421 9.13237 125 2 H 16.811 10.6216 22.8336 0.000384044 -0.0108556 0.00597271 0.5658 1.28082 -0.906717 126 2 H 17.7661 9.54667 22.0603 0.013257 0.00922253 -0.00658201 0.0374062 7.56691 -8.1455 127 1 O 2.69418 14.059 24.0312 0.0034767 -0.00781848 -0.00260467 1.65881 -12.0365 11.4507 128 2 H 2.76229 14.6661 24.8226 0.00406442 -0.00309899 -0.0060606 3.19644 1.60987 -1.42388 129 2 H 2.43637 14.5905 23.2246 -0.0293975 -0.0177019 0.00120107 -1.734 -5.15074 1.93595 130 1 O 8.19214 17.1424 24.3165 -0.00593768 -0.000143587 0.00507111 -0.408916 -5.80837 -0.987962 131 2 H 8.82882 16.9841 0.126147 -0.000878849 -0.00204118 0.000635127 0.62628 1.27756 -0.37645 132 2 H 8.57287 16.7622 23.4738 -0.00657642 0.0113724 -0.000599963 3.20936 6.46685 -1.24656 133 1 O 16.0278 6.72369 21.1807 0.00130326 0.00175122 -0.00490855 6.84737 -6.19174 1.71075 134 2 H 15.1033 7.08448 21.3022 -0.00153372 -0.000305772 -0.0188667 2.42808 2.47727 2.95948 135 2 H 16.2411 6.09512 21.9284 -0.0107796 -0.00253723 -0.00483499 0.426785 -2.39019 -2.05511 136 1 O 13.3712 5.35749 17.6694 -0.00029398 -0.00714286 0.00556103 -6.35932 0.535263 -7.49498 137 2 H 13.4704 6.27815 18.0465 0.023372 0.00149318 -0.0212385 0.59824 -4.64863 2.14079 138 2 H 12.4741 5.26936 17.2369 0.0056984 0.0101303 -0.0108255 0.713073 -2.8195 1.07645 139 1 O 18.4532 18.5667 1.51565 -1.86501e-05 0.00215289 -0.00600546 0.137886 3.89312 -4.85037 140 2 H 17.7067 18.3816 0.876746 -0.00575538 0.00369216 5.04216e-07 -5.5339 0.574674 6.29913 141 2 H 19.1268 17.8298 1.46369 -0.00782978 -0.00542372 -0.00277997 -6.29404 -5.32082 2.35996 142 1 O 16.1178 4.68717 23.311 1.14592e-05 -9.47221e-05 0.00806633 -1.87304 2.9445 -7.60618 143 2 H 16.4493 3.77436 23.0732 0.00440954 0.00117368 0.00859078 -0.826032 -1.06054 3.38839 144 2 H 15.126 4.65989 23.4344 -0.0020383 -0.00148419 -0.0072288 0.717753 1.09202 2.03631 145 1 O 23.4149 14.9255 17.6584 0.00593933 -0.00743146 -0.00144627 -7.1996 4.56291 8.55398 146 2 H 24.2916 15.2527 17.3063 0.00279119 -0.00591015 -0.00837778 1.67337 -5.95968 0.354001 147 2 H 23.1812 15.4286 18.4902 0.00012186 0.00879872 -0.0126963 1.61361 2.44081 -1.36826 148 1 O 24.2549 5.07646 5.87498 0.00312244 -0.00368331 0.00170361 2.27132 12.5611 7.53545 149 2 H 24.1547 5.61259 6.71294 0.0206068 -0.00827822 0.0068974 7.16279 -6.76804 5.16052 150 2 H 0.194903 5.27696 5.45487 0.00311627 -0.0167183 -0.00489732 2.82505 -8.11008 3.03666 151 1 O 14.1056 17.8884 2.99655 0.00398987 0.00109416 0.00528923 12.7366 -8.27775 5.33555 152 2 H 13.599 18.3054 2.24217 0.0105862 -0.0176021 -0.00972081 0.8107 0.408505 2.77267 153 2 H 13.4703 17.4022 3.59617 -7.87103e-05 0.00688854 0.00597889 1.75216 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12.428 21.6497 0.00646402 -0.00553216 0.0019395 -1.17541 2.74014 5.25214 1391 2 H 18.5032 11.7964 21.9955 9.89268e-05 -0.0110588 -0.0204183 5.79515 -4.45365 -0.240477 1392 2 H 19.831 12.6623 22.3863 -0.0269251 0.00994187 0.0260283 -1.04497 -1.1081 -4.70952 1393 1 O 6.14413 1.64731 21.9908 0.00036255 0.00482952 0.000682972 1.69848 -1.53897 -8.96174 1394 2 H 5.98357 2.43883 22.5802 0.035667 -0.00432644 0.0228255 6.3381 -2.64909 -2.82928 1395 2 H 6.00199 0.807571 22.5145 0.0365717 -0.00355595 -0.00250646 -7.82144 -1.55454 -11.423 1396 1 O 3.64938 14.4684 19.7495 0.000494615 -0.00164044 -0.00073634 7.22964 -11.3384 3.12546 1397 2 H 3.74157 15.296 19.1961 0.0221521 -0.0182756 -0.0224314 -7.05719 0.307057 5.7198 1398 2 H 4.54235 14.2146 20.1207 -0.00349753 -0.0232117 -0.00540561 0.986614 0.590838 -3.3602 1399 1 O 15.1667 2.09577 14.307 -0.000849675 -0.00429257 0.000757794 -3.25287 -5.12356 3.32138 1400 2 H 14.7212 2.66924 14.9942 -0.0197844 0.0153 -0.0275704 6.6943 -0.933783 -0.179415 1401 2 H 15.7641 1.43495 14.7608 -0.0142216 0.00753618 0.0360377 2.29026 4.20551 -4.7134 1402 1 O 15.2166 3.95522 1.42191 0.0121051 -0.00292581 -6.81064e-05 11.3508 -8.58898 -3.26001 1403 2 H 14.9903 3.42795 0.603139 0.020819 -0.000614108 -0.00418935 -3.47565 -0.101961 0.917908 1404 2 H 14.4234 4.49705 1.6992 0.000911582 -0.0229736 0.00779341 4.79025 2.56322 0.387927 1405 1 O 11.3472 12.3683 0.218465 -0.00453982 -0.0113693 0.00337184 2.02016 6.82105 9.75691 1406 2 H 10.9862 12.9606 24.4432 0.00578551 -0.00388977 0.00409175 -2.64911 -1.28854 1.0908 1407 2 H 11.1295 12.7597 1.11234 0.0219424 0.00288665 0.00378321 0.854026 -3.4855 0.106215 1408 1 O 2.02993 13.2272 15.6555 -0.000122388 0.00143959 0.000196469 0.0216049 6.47784 5.83738 1409 2 H 1.35401 12.7257 15.1158 -0.0124047 0.0214149 -0.00329198 -0.909417 2.19634 2.29054 1410 2 H 2.90859 13.2207 15.1785 0.00133362 -0.0217047 0.00288834 -1.54539 -5.52635 0.285498 1411 1 O 15.5982 6.98747 3.7517 0.00117692 -0.00202715 0.00742324 6.58916 -1.67813 6.37978 1412 2 H 16.3031 6.27903 3.78015 -0.00242003 -0.00640048 -0.00675774 0.0900588 0.10478 -4.88346 1413 2 H 16.0287 7.88831 3.80441 0.00757014 -0.00453109 0.00125352 0.306457 -0.090339 -2.1983 1414 1 O 21.8255 24.2141 22.843 -0.00164246 -0.00590514 -0.0053506 -1.44869 -4.2078 7.29251 1415 2 H 22.4365 23.9088 23.5732 0.00296878 -0.00961315 -0.0105121 -2.49097 1.01117 2.84503 1416 2 H 21.3471 23.4255 22.4572 0.0123509 -0.00678695 -0.0212887 4.27973 0.107699 -2.99316 1417 1 O 9.20277 21.3761 20.3695 0.000768005 0.00202466 0.00216017 9.70582 -0.231681 7.45765 1418 2 H 10.0738 21.7953 20.6248 0.00103738 0.00613165 -0.00481309 2.21368 -3.12158 -0.37834 1419 2 H 9.35826 20.4293 20.0885 0.00407539 0.00527162 -0.0075491 -3.05233 0.805441 -3.44472 1420 1 O 23.7012 0.576176 21.6059 0.00192933 -0.00202264 -0.00481028 -3.60641 10.153 -8.4608 1421 2 H 23.4904 0.835763 20.6637 -0.000148517 -0.00495196 -0.00533604 -2.9241 -0.422364 -0.225873 1422 2 H 22.9131 0.109971 22.0074 0.00506399 -0.00675846 -0.00373009 1.91591 -1.16771 1.4611 1423 1 O 3.86746 19.4076 22.6775 -0.00908064 0.00477003 -0.000164067 5.91509 -3.22097 4.1703 1424 2 H 3.09291 19.8505 22.2263 -0.00250032 0.00731084 -0.00932752 3.08299 -0.556859 -4.09702 1425 2 H 3.63465 18.4572 22.8828 -0.012127 0.00346097 -0.00885237 0.504205 -0.616431 -2.34593 1426 1 O 12.8647 10.3089 24.3569 0.00598663 0.00105081 0.000883166 16.7675 -1.63729 2.49024 1427 2 H 12.536 11.1557 24.7747 0.0166238 0.0153506 -0.0192829 -10.6683 -3.88467 -5.53965 1428 2 H 13.0661 9.64048 0.127841 0.0232124 0.0248166 0.0184667 -1.61228 2.73193 -0.336991 1429 1 O 5.29928 21.7256 15.083 -0.00260541 -0.00087858 0.000842896 -3.17517 -2.95328 1.53587 1430 2 H 4.98609 22.66 14.9144 0.00334022 0.00168983 0.00302325 2.22073 0.948285 2.34749 1431 2 H 4.86217 21.105 14.4322 0.00589639 0.00565071 -0.0113445 0.469125 2.82327 -2.2998 1432 1 O 12.2667 15.3332 11.6269 -0.00478421 0.000429228 0.00836498 4.68895 -2.80869 5.97651 1433 2 H 11.7662 14.8318 12.3324 -0.00233982 -0.0240312 -0.00703505 -1.92708 1.70377 -2.68844 1434 2 H 13.2153 15.4587 11.9167 -0.00433972 -0.00691395 0.0106751 0.326628 -3.13948 1.18347 1435 1 O 6.19101 15.3568 24.2842 0.00174842 0.00468858 0.0040778 -7.81876 3.26838 -0.212911 1436 2 H 6.87949 16.0447 24.513 -0.0119976 0.0159696 0.0123241 -0.288227 0.518938 -5.4773 1437 2 H 5.33964 15.8114 24.0231 -0.00731352 -0.00926788 0.00868526 -0.877032 -1.6955 0.546939 1438 1 O 3.4673 12.1924 18.0255 0.000433242 -0.001644 -0.00456873 2.55364 3.15196 -2.76211 1439 2 H 2.9379 12.7128 17.3557 0.00115684 0.00310916 -0.00171554 -0.0737833 -3.05739 -2.45709 1440 2 H 3.65286 12.7668 18.8225 -0.00163121 -0.0075079 0.000357058 -4.93003 1.97633 -0.418663 1441 1 O 24.5891 21.8103 23.2125 0.000520819 0.000957508 -0.00572659 3.26048 -11.9089 5.10812 1442 2 H 0.582738 21.9962 23.5029 0.00410082 0.0104082 -0.022785 -1.36348 3.80633 -0.672205 1443 2 H 23.9571 22.0655 23.944 0.0117467 -0.0135677 0.00932416 0.363782 6.16328 -3.7695 1444 1 O 3.05943 15.6571 1.18522 0.00466432 0.00209128 -0.00405177 -10.7231 5.4169 15.9292 1445 2 H 2.63534 16.5612 1.13492 0.0167415 0.00768852 -0.008179 7.35189 3.29452 -4.82459 1446 2 H 3.78979 15.6692 1.8679 0.0123361 -0.0016261 -0.0119556 2.39984 -1.13575 -2.68761 1447 1 O 6.03241 19.0232 24.4352 0.00497434 0.000408118 0.00540589 -7.55442 -1.19861 -11.0915 1448 2 H 5.2615 19.1648 23.8145 -0.00220689 0.000226449 0.0139807 3.07246 -2.50342 -5.22575 1449 2 H 6.79793 18.6248 23.9304 -0.00960893 -0.0242734 0.00237966 2.48525 1.67529 6.31623 1450 1 O 9.74756 17.4704 11.8133 0.00302326 -0.00293543 0.00499341 -6.24525 -2.03351 2.56412 1451 2 H 9.2002 17.2892 12.6302 0.0212195 -0.0292351 0.0116049 -0.957839 4.48517 -2.29842 1452 2 H 9.16673 17.8713 11.1051 -0.0157722 0.00774012 0.0262061 4.01945 4.27632 2.11104 1453 1 O 6.67665 8.67249 1.65421 0.000793644 0.0100889 -0.000963401 0.714524 2.74793 -1.7166 1454 2 H 6.7965 7.96306 2.34847 0.0063225 -0.0044755 -0.0165507 -1.01686 0.507709 -1.2168 1455 2 H 7.41297 9.34418 1.73354 0.0147446 -0.00410808 -0.00804227 -1.0462 0.0336762 -1.90482 1456 1 O 16.6737 13.9153 20.4782 -0.00212807 -0.00481 0.00193503 -11.6972 -2.71346 -6.19356 1457 2 H 16.5836 13.0572 19.9731 -0.00654991 -0.00056107 -0.00487307 4.79693 -3.89469 5.29371 1458 2 H 15.8248 14.1019 20.9723 -0.00479295 0.00065682 -0.00434343 -0.651867 -3.33297 0.647832 1459 1 O 20.7896 14.0731 16.6656 0.00163198 -0.0058121 -0.00300265 -0.0531026 8.47966 8.73699 1460 2 H 20.3769 13.985 17.5721 -0.0145759 0.0110728 -0.00850815 3.4909 -6.67713 -0.063812 1461 2 H 21.7287 14.4037 16.7577 0.000426895 -0.0048108 0.00760934 -0.443154 1.32074 -0.409255 1462 1 O 13.9603 8.69388 1.66905 -0.0012657 0.000468796 -0.00205942 -2.46559 -5.57941 -17.6027 1463 2 H 14.1798 9.39112 2.35119 0.00328125 -0.00213867 -0.000598492 -1.96466 -0.0101219 -0.928053 1464 2 H 14.7767 8.48572 1.13067 -0.00971544 0.0171979 -0.0217035 0.163495 -1.39308 3.01249 1465 1 O 23.5781 8.97711 20.1551 0.00665722 0.00267916 0.00323752 12.0801 1.11087 6.47111 1466 2 H 22.9458 9.27586 20.8697 0.0101689 0.0061174 0.0051671 -6.4006 -5.83583 -3.51808 1467 2 H 24.0126 8.1201 20.4316 0.000887628 -0.00122149 0.000826155 -1.45459 -1.66094 -1.82418 1468 1 O 3.57401 0.447278 2.30395 0.00199768 0.00308892 0.00306305 -14.9908 8.11851 3.8195 1469 2 H 3.08637 0.413872 3.17614 -0.0108317 -0.00815429 -0.00432604 1.52964 2.55779 0.787639 1470 2 H 4.46173 -0.00234417 2.40103 0.000634168 0.00153754 0.0101675 -3.2119 -4.37073 -2.66461 1471 1 O 21.5832 23.3321 13.0854 0.00232616 0.00591426 0.00634485 -0.405327 -5.90133 4.78178 1472 2 H 22.2897 23.5069 12.3998 0.00549657 0.00879209 0.010088 -3.28383 3.33051 -2.0469 1473 2 H 21.9591 23.4885 13.9986 -0.000289641 -0.00246828 0.00905733 1.60069 3.516 -1.2194 1474 1 O 10.9186 17.3036 4.7538 -0.00281239 -0.000603314 0.00535513 9.13366 -2.26863 1.77225 1475 2 H 11.4289 16.5112 5.08738 0.0108519 0.0035232 -0.00516222 -5.07543 -2.594 0.758881 1476 2 H 9.9909 17.0233 4.50801 -0.0048966 -0.00896713 0.0220011 0.190296 5.00414 -0.996666 1477 1 O 9.24488 16.3425 21.7967 -0.0051605 0.000730636 0.00626103 -1.65409 -3.20787 -4.07047 1478 2 H 10.1175 16.5806 21.3707 -0.0108173 0.0283316 0.0096915 -1.07516 -0.624965 1.99127 1479 2 H 8.52572 16.3361 21.1021 -0.0088964 0.0138417 0.00975877 -0.668337 -0.433498 0.965368 1480 1 O 11.6792 9.27308 22.0448 -0.00389691 -0.0027652 -0.000614079 -1.95946 11.2668 2.21511 1481 2 H 10.9298 9.72921 21.5653 0.009305 -0.00274599 -0.0216096 -0.431801 -1.30064 1.7259 1482 2 H 12.1616 9.93634 22.6166 -0.00946658 0.000949021 7.29956e-05 -4.33783 0.171127 4.18533 1483 1 O 10.1289 8.66372 24.2901 -0.0011731 -0.00582707 -0.00864102 -3.59825 -1.65654 -6.98282 1484 2 H 10.6867 8.64927 0.174947 -0.00411395 -0.00744176 -0.00648232 -0.835802 -0.84361 -0.0462685 1485 2 H 10.7194 8.79352 23.4938 0.00149212 -0.000824878 -0.00606699 0.314626 0.725942 0.169013 1486 1 O 20.9385 22.0411 21.7319 0.00453548 0.00221068 0.00359252 -7.15395 -5.71919 -5.25393 1487 2 H 20.3397 21.4349 22.2549 -0.00149858 0.00349555 -0.00148948 1.43994 -3.45038 -1.97698 1488 2 H 20.5122 22.2534 20.8528 0.0091346 0.00930051 0.00287597 -0.769892 0.243339 0.125833 1489 1 O 4.10901 21.6 18.9559 0.00356751 -0.00111316 -0.00099501 9.30931 -5.82874 1.58619 1490 2 H 4.43387 20.814 18.4303 -0.0256286 -0.0178374 0.00566462 -2.86985 1.57208 0.390733 1491 2 H 4.24808 21.4292 19.9312 -0.00264383 0.00214156 0.000637048 -2.14923 -1.37431 0.221608 1492 1 O 1.88572 24.7585 0.30148 0.00271151 -0.0021035 0.00607025 -7.59046 -1.71043 1.15138 1493 2 H 2.37969 0.0294979 1.14353 0.00619246 0.00596132 0.00215416 4.76318 2.90241 -4.00217 1494 2 H 0.980948 0.238311 0.327702 0.00966684 0.0137242 -0.00242145 -2.05293 -5.84231 5.631 1495 1 O 12.2863 16.5466 15.6831 -0.00463655 0.00574025 -0.000482993 -5.47075 -1.39041 -0.96316 1496 2 H 12.1357 16.9083 14.7633 -0.000117073 0.00107388 -0.00324729 2.97022 2.89684 0.663968 1497 2 H 12.6328 17.2743 16.2747 0.0248473 0.000482059 -0.0109933 -0.102416 -5.7729 2.74185 1498 1 O 3.77188 16.7954 18.6399 -0.00092185 -0.00181108 0.00730912 2.81583 12.356 -5.10355 1499 2 H 3.26124 17.6184 18.888 0.00584047 0.00561698 -0.00269296 0.922394 0.156704 1.46606 1500 2 H 4.61952 17.0557 18.178 -0.00101988 -0.014613 -0.000440865 -3.99268 0.693865 -6.91783 1501 1 O 10.8527 4.42291 16.0651 -0.00149666 0.00333268 0.00282922 -1.25935 0.424204 -9.02559 1502 2 H 10.259 3.84383 16.6235 0.0118443 -0.0181006 -0.00485239 1.89729 5.50237 4.26086 1503 2 H 10.2941 5.06527 15.5407 -0.0176262 -0.0140045 -0.00162147 2.29273 5.02919 5.64446 1504 1 O 9.61796 18.6088 19.1823 -0.00205759 -0.000503488 0.00287912 -2.59485 -1.56918 8.18701 1505 2 H 10.4201 18.021 19.2858 0.00737153 0.0091875 -0.0135593 0.541124 2.55811 -0.0619683 1506 2 H 8.78828 18.0544 19.2448 0.00658032 -0.015525 -0.0131694 1.40618 -0.522419 -3.35753 1507 1 O 18.0987 8.52411 0.0966199 -0.00500864 -0.00219284 0.00123943 3.68268 -3.65466 -2.8472 1508 2 H 17.3584 7.85351 0.140388 -0.0344159 0.0295365 -0.00658579 1.79331 4.94259 -0.0987058 1509 2 H 18.0961 8.96529 24.1442 0.0242888 -0.00285609 0.00059444 -5.38063 3.24794 3.82038 1510 1 O 20.0297 14.1999 24.0404 0.00357889 -0.00402154 -0.00365144 3.99047 -0.102325 -2.89463 1511 2 H 20.6838 13.6078 24.5106 -0.00175413 -0.0234869 -0.0203524 -3.99173 0.77752 3.26128 1512 2 H 20.5201 14.8118 23.4202 0.00581473 -0.0187932 -0.016731 0.672824 -1.62503 0.0279617 1513 1 O 23.3226 23.824 15.3701 -0.00369771 0.00636421 -0.00559987 -3.71255 -1.93058 -0.621445 1514 2 H 23.9595 24.5711 15.1811 -0.0115003 0.0176877 0.0120398 -3.30372 1.59942 2.61532 1515 2 H 23.0068 23.8867 16.3167 0.00284189 -0.024808 -0.00119221 0.0884863 -3.69525 -2.29033 1516 1 O 12.0556 21.2448 20.8789 -0.00816472 0.00170905 0.00421815 4.74612 -7.29793 -0.882553 1517 2 H 12.809 20.5908 20.8136 -0.0320191 -0.025882 0.00246566 -0.887061 3.17823 -1.51034 1518 2 H 11.9591 21.7297 20.0099 0.0129503 0.0112412 0.00702933 5.45998 4.2897 3.49703 1519 1 O 24.0462 0.348463 3.57794 0.00567423 0.00634017 -0.00787623 13.1164 2.06716 2.8825 1520 2 H 23.5737 1.01826 3.00541 -0.00868352 0.00678705 0.00422513 -5.36037 -4.64257 1.13617 1521 2 H 23.9149 24.378 3.19751 0.00895022 0.00811486 -0.0137538 0.907236 -1.88741 5.22791 1522 1 O 11.2352 16.8435 0.508107 -0.00199279 -0.00568683 0.00059587 1.63387 -4.37592 -10.9775 1523 2 H 10.5449 17.3676 1.00664 0.0111636 -0.000578195 0.0137309 4.4353 -4.10133 7.58305 1524 2 H 12.033 17.4214 0.336882 0.00658294 -0.016947 0.0015598 0.919957 -1.55755 1.41479 1525 1 O 1.91579 22.801 18.2847 -0.00185833 0.00789595 0.00256499 -12.5597 8.78137 -4.97806 1526 2 H 1.89106 23.6984 18.7247 0.00094741 0.00475902 0.00950363 0.597081 -0.98689 2.6236 1527 2 H 2.79157 22.3591 18.4779 -0.0122182 -0.00606873 0.0183895 -4.15362 -3.08221 -0.107143 1528 1 O 19.5793 16.1759 1.06366 0.00488526 -0.00851124 0.00417299 6.61941 -3.07881 -6.67995 1529 2 H 19.9039 15.6066 1.81874 0.00757819 -0.0249506 -0.00910691 -0.405479 5.88083 3.10553 1530 2 H 19.3995 15.6006 0.265942 0.0233775 0.0115569 -0.0147234 1.58476 -3.4387 4.9437 1531 1 O 19.9131 0.899907 22.0076 0.00541763 0.00374791 0.00226512 -4.93325 6.23878 1.5773 1532 2 H 20.6017 0.331464 22.4575 -0.00909755 -0.0203398 -0.00557812 -1.8101 0.793468 -1.58615 1533 2 H 20.1897 1.07311 21.0626 -0.00219127 -0.0106366 -0.00278926 -3.11486 3.85467 0.617588 1534 1 O 17.8872 16.9147 20.6227 -0.00048779 0.00455014 -0.00561271 3.86079 1.93849 8.9759 1535 2 H 18.1754 16.388 21.4222 -0.00595704 0.00363757 -0.00402753 -1.8147 -2.54636 -0.507553 1536 2 H 17.9101 16.3295 19.8123 -0.0167691 -0.000842778 -0.002369 -6.1021 1.58012 0.200896 ITEM: TIMESTEP 50064 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0527762 24.8872 -0.0527762 24.8872 -0.0527762 24.8872 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2791 23.1276 20.9797 0.00150167 -0.00184642 0.00383197 10.4297 3.92512 -0.36799 2 2 H 18.1448 23.4061 20.5643 0.00520909 0.00787813 0.017625 2.14227 -3.09884 2.48534 3 2 H 17.4328 22.8805 21.9363 -0.00672455 -0.0237129 -0.000290819 -2.64241 3.01108 -0.164285 4 1 O 2.19975 19.1723 19.435 0.00088774 0.00270783 -0.00249625 -5.53843 -8.97207 -2.45281 5 2 H 2.08202 19.4388 18.4786 -0.0167985 -0.000908192 -0.0015546 6.68369 3.8325 1.00173 6 2 H 2.02078 19.9595 20.0248 -0.0045361 0.000849652 -0.00133174 5.46128 -1.29934 2.49696 7 1 O 4.18965 3.02116 0.930838 -0.000277348 -0.00569551 0.0031622 0.0573057 0.810534 2.03035 8 2 H 3.76286 2.37015 1.55826 -0.00268823 0.0197914 0.028322 2.38914 -1.39754 -4.65258 9 2 H 3.48006 3.5031 0.417195 0.000700892 -0.010508 -0.00306867 -0.780081 -1.73643 -0.234431 10 1 O 6.77423 23.0702 24.868 -0.000891719 -0.00240797 -0.00636005 3.39549 17.4321 -8.66978 11 2 H 7.17936 22.304 0.426401 -0.00156566 0.00331913 0.00339312 -8.99876 -4.73461 -2.60588 12 2 H 7.38869 23.3505 24.1308 0.0193957 0.0158853 0.0172138 -1.25232 -4.62501 0.271382 13 1 O 7.54083 2.56578 4.34838 -0.00574795 0.00168244 -0.000456589 2.68588 -3.34843 -1.53151 14 2 H 8.40991 2.25073 3.96751 0.00749319 0.00711299 0.0248087 -0.88953 -1.10884 3.48174 15 2 H 7.30705 2.01233 5.14754 -0.0227984 0.00375773 -0.00378389 -2.50975 0.641513 -1.17274 16 1 O 17.6546 15.0422 22.8632 0.00723683 0.000461416 -0.00369721 1.58411 -4.28074 -5.42437 17 2 H 18.4378 14.6079 23.3076 0.0156664 0.000172036 -0.0184102 0.363213 2.14705 0.0688964 18 2 H 17.4153 14.5326 22.037 -0.00693019 0.00192304 -0.00073199 1.90559 -1.62672 0.550717 19 1 O 14.2034 22.5994 23.0268 -0.00621286 -0.00213924 -0.00616592 3.33214 -5.61331 -0.680404 20 2 H 14.6299 21.8893 23.5866 -0.00172699 -0.00896665 -0.0179283 2.42616 -1.16288 -3.58542 21 2 H 14.0982 22.2668 22.0898 -0.0123421 0.00952608 -0.00981016 -2.16004 2.34691 -0.28835 22 1 O 16.5948 1.80835 22.2295 -0.00114309 0.00678395 -0.00513715 10.5434 4.33599 0.351708 23 2 H 16.3618 2.38031 21.4433 -0.00625897 0.0224332 0.00750863 -2.45054 -3.59191 -0.58445 24 2 H 17.5856 1.68017 22.2665 -0.000714541 0.00614097 -0.0139955 0.525401 -0.96557 -4.89326 25 1 O 1.16488 3.72138 0.134689 -0.0018307 0.00612761 0.00187833 5.27091 -4.13523 -1.50748 26 2 H 0.697518 3.21823 24.348 0.00675705 0.00380541 -0.00231944 -6.60679 2.30829 2.8739 27 2 H 1.3043 4.66885 24.7874 0.000231342 0.00582072 0.00120478 -1.63443 0.56931 1.61676 28 1 O 6.2671 14.0262 3.86544 -3.48403e-05 -0.000840656 -0.00571415 -6.09563 -12.4375 -9.41118 29 2 H 6.92575 14.0481 3.11357 -0.00366201 0.00530113 -0.00896782 1.92625 -0.719645 1.58751 30 2 H 5.54563 14.6973 3.69616 -0.00199172 -0.000613012 0.0024494 8.8118 10.2861 5.05796 31 1 O 8.86553 1.11384 21.6102 0.00686991 -0.0068336 -0.000584001 -2.84118 6.81488 -7.08431 32 2 H 9.09134 1.30264 20.6547 -0.0144876 -0.0275327 -0.0098741 -1.91759 -7.93047 -0.0873131 33 2 H 7.91682 1.3756 21.7864 0.00926827 -0.00714129 0.0138874 -0.375743 -0.99449 -2.15061 34 1 O 7.91402 8.8129 6.19839 -0.00533578 0.00340424 -0.00140748 -1.36736 -7.31338 -0.523033 35 2 H 8.54795 9.52228 5.89094 -0.00871638 0.00411683 -0.00736984 3.27557 -2.21236 3.13083 36 2 H 7.36 9.16513 6.95245 0.00494013 0.00119494 0.00743699 -1.91682 0.804014 -2.5297 37 1 O 7.53973 9.01517 23.9536 0.00642897 -0.00471104 0.00681561 -2.21905 -8.58082 -2.98668 38 2 H 7.14243 8.79269 24.8437 0.0126967 -0.0254225 0.00467888 -1.21025 5.42759 -0.421417 39 2 H 8.52733 8.86202 23.9818 0.00790688 0.00207871 -0.00139778 0.425623 5.59844 4.40408 40 1 O 17.2468 0.42177 15.4945 -0.00200851 -0.00225364 0.00240038 -5.77448 1.70573 -1.25171 41 2 H 17.546 0.263096 14.5538 -0.00626666 -0.0224254 0.00426235 0.155972 -3.14419 1.69905 42 2 H 18.0331 0.36136 16.109 -0.00139276 -0.00321459 0.00182724 -0.831132 4.28446 0.973622 43 1 O 19.9055 1.84145 2.90928 0.00504466 0.00127473 0.00211807 1.87829 -7.46468 -2.06711 44 2 H 19.2044 2.17576 2.27972 0.0115629 -0.00474825 -0.00866935 -5.16424 -1.65025 5.83123 45 2 H 19.823 0.849544 3.00369 -0.00470225 0.003762 0.0215464 -1.15147 1.10289 3.40298 46 1 O 23.781 1.03308 6.13305 -0.00400404 -0.00465056 0.00864062 -0.317102 3.30631 -1.27349 47 2 H 24.0166 0.894978 5.17126 0.0126601 -0.0206148 0.0148089 -7.49297 -4.6437 0.189621 48 2 H 22.9663 1.60916 6.19719 -0.00248949 0.000458619 -0.0148549 2.00655 0.375512 2.84486 49 1 O 22.2939 8.84035 12.4207 0.00257785 0.00341314 -0.00215516 7.43107 4.89116 5.17129 50 2 H 22.2369 7.84415 12.4835 0.00226997 0.00399688 0.0102072 2.50267 -0.0130513 -8.42098 51 2 H 21.4587 9.24599 12.7914 0.0133846 0.00915432 0.0164628 -0.894518 -3.68306 -1.52081 52 1 O 2.47816 4.12098 22.1158 0.00143895 0.00313575 0.00324545 5.16912 -3.54742 2.36843 53 2 H 1.76055 3.47193 22.3675 -0.0109496 0.0130193 -0.00583535 1.00971 0.039731 -0.286624 54 2 H 2.92102 3.81755 21.2723 -0.00228476 0.00508069 0.000371149 -1.36295 2.55277 -1.69709 55 1 O 5.2624 9.26282 4.10094 0.00378776 0.0038886 -0.000746702 -1.5214 0.431624 10.8543 56 2 H 6.16827 9.63131 4.30884 0.00190869 0.00769876 0.001582 -1.48695 4.12327 -0.639175 57 2 H 5.0357 9.45458 3.14625 0.00606912 0.00152009 -0.0019643 -3.14365 0.7626 1.55312 58 1 O 11.3204 10.4488 8.46947 -7.70665e-05 -0.00462123 -0.00897129 6.40631 -0.506569 10.4206 59 2 H 11.3798 10.2167 9.44015 -0.0126798 0.023949 -0.00115412 -3.10115 -4.05366 -2.63284 60 2 H 10.5293 9.99028 8.06499 -0.00500755 -0.00280916 -0.00187752 2.63758 2.26657 -5.92148 61 1 O 6.30678 13.9266 20.2549 -0.0006394 0.00141218 -0.00189184 7.38081 5.21478 2.63871 62 2 H 6.49044 13.9001 21.2374 -0.00686883 0.0228389 3.65225e-05 -3.25729 0.691961 -0.326361 63 2 H 6.91328 13.2855 19.7851 0.0158767 0.00524486 0.0137748 -4.35406 -4.46787 3.16566 64 1 O 19.8247 23.9735 3.31865 -0.00275869 0.00395496 -0.000449678 9.48105 9.74096 6.9358 65 2 H 19.9253 23.8424 4.30471 -0.00825638 -0.00482152 -0.000865935 -2.66435 2.00551 0.724051 66 2 H 19.0551 23.4284 2.98672 0.003508 0.00111031 -0.0108692 0.690526 2.02455 -1.06174 67 1 O 20.8855 8.47015 0.083683 0.00211344 0.00275498 0.000757199 -9.39844 -2.67007 -11.902 68 2 H 21.0463 8.86088 0.989833 0.0229775 -0.000701083 -0.00127933 5.9538 -3.61764 -1.59396 69 2 H 19.927 8.19741 0.00362848 0.00546919 -0.0182962 0.0299312 1.08359 4.47266 2.29778 70 1 O 4.51214 5.27874 2.68582 0.00115635 0.00173936 0.00293993 -2.21569 5.64402 -5.66276 71 2 H 3.87641 6.03498 2.5323 0.00727199 0.00580116 -0.00361835 -1.5918 -1.39353 -1.64731 72 2 H 4.40409 4.59993 1.95977 0.0138909 0.00874296 -0.00576777 1.62221 -1.72356 2.23425 73 1 O 24.057 8.84323 2.51774 0.00399079 -0.000221133 0.00542695 -13.0171 -5.01734 2.41408 74 2 H 24.221 7.857 2.52635 -0.00933773 -0.00255237 0.0154087 5.30478 1.39444 3.53033 75 2 H 24.1871 9.21073 3.43841 0.00961826 0.00748633 0.00174346 4.08975 4.46868 -2.69616 76 1 O 10.36 14.2468 13.8146 0.00522834 -0.00235108 -0.000863842 -0.160589 4.83489 -3.68042 77 2 H 9.80885 14.3697 12.9896 0.0148053 0.00470333 -0.00644093 0.0334451 0.138441 0.178537 78 2 H 9.94526 14.7526 14.5708 0.00932102 0.0107214 -0.00710459 0.384467 -1.46729 0.490471 79 1 O 17.2126 10.0202 6.16956 -0.00104889 0.00185338 -0.00610737 -4.01582 -8.21736 7.30634 80 2 H 16.9939 10.2399 7.12008 0.00502449 -0.000604517 -0.00395731 11.0197 2.13109 2.34086 81 2 H 17.4488 9.05134 6.09732 0.00539895 0.00344882 -0.00899451 1.94035 0.0972862 0.688021 82 1 O 9.83677 14.2149 23.8412 0.00518823 0.00633029 -0.0019183 2.06653 5.38456 -4.23325 83 2 H 9.45089 14.5157 22.9693 -0.00306759 -0.0112615 -0.00456036 1.54556 1.84757 0.653038 84 2 H 10.1834 15.007 24.3432 -0.00819307 0.0189911 -0.0122628 -0.106799 -1.76029 1.13163 85 1 O 9.81583 10.7138 5.94797 0.00165035 -0.00189425 0.00280267 -1.96796 2.05881 -0.736124 86 2 H 10.6921 10.5666 5.4895 -0.00754621 -0.0101067 -0.0125409 -1.11923 -3.5891 1.21342 87 2 H 9.29665 11.4136 5.45779 0.00416658 0.0109103 0.0180338 4.30561 1.03583 -1.5293 88 1 O 17.5087 2.3254 1.64136 -0.00184985 -0.00137964 0.00433022 -4.06176 8.79106 -6.87404 89 2 H 16.8026 3.03049 1.70325 0.00226059 0.0048795 -0.0170054 -0.989141 -1.83244 -0.996967 90 2 H 17.0768 1.42787 1.55495 -0.00711155 0.00263215 -0.0134963 4.53955 -1.24939 4.08349 91 1 O 21.2607 9.28259 2.54532 -0.00439424 -0.00501089 0.000947519 1.36615 4.9166 12.975 92 2 H 22.2568 9.24189 2.62009 -0.00461092 -0.0044272 0.00674686 0.250739 -1.62121 -3.11174 93 2 H 20.8564 8.53158 3.06699 -0.00816147 0.0124817 0.023614 0.338801 -0.118855 -3.39589 94 1 O 7.51204 11.5448 19.6911 -0.00765669 0.00375007 0.00640359 -2.73404 3.57364 -2.69882 95 2 H 6.89451 11.1776 20.3863 -0.0125558 -0.00700057 -0.0033579 2.83259 -2.46271 0.309863 96 2 H 7.075 11.488 18.7936 0.000561854 0.0125815 0.00162439 -1.04004 -1.90533 0.803675 97 1 O 0.701436 17.1368 20.4555 -0.0048144 0.00138095 -0.000377342 3.64013 -6.04728 1.07262 98 2 H 24.6994 17.1975 20.1259 -0.00557873 0.000117369 0.000997451 0.578845 3.59124 -0.264857 99 2 H 1.23826 17.8872 20.0702 -0.000651963 -0.0114078 -0.0199991 2.2926 -1.7258 3.78229 100 1 O 9.52259 15.9851 16.2999 -0.000141778 -4.32631e-05 -0.000240919 4.21914 3.18641 -7.22033 101 2 H 10.4402 16.1779 15.9529 0.00104148 -0.0152403 -0.00614046 3.03146 1.31347 9.26809 102 2 H 9.51257 15.0841 16.7331 -0.0113396 0.00168964 0.00352215 -2.5394 1.34523 1.14089 103 1 O 1.27699 10.3308 18.227 -0.0016864 -0.000490366 0.00602993 2.76922 3.27222 -1.35142 104 2 H 2.10584 10.8178 17.9523 -0.00580754 0.00234594 -0.00209655 1.33533 0.506426 4.63815 105 2 H 0.508673 10.97 18.2548 -0.000172505 0.000579076 0.0303484 1.69593 -0.0931231 -1.54263 106 1 O 3.34098 16.8365 23.3157 0.00229749 0.00696733 0.00341481 -0.445141 9.44887 -1.005 107 2 H 2.5894 17.1347 23.9038 -0.000248558 -0.00348941 0.00577686 1.15067 -1.50554 2.06516 108 2 H 2.99819 16.1802 22.6438 0.00878352 0.00438818 0.002342 -0.521968 1.31928 -0.3883 109 1 O 19.6078 9.81649 10.4736 -0.00189747 -0.00214005 -0.00147954 -8.42569 1.58569 -1.70171 110 2 H 18.9782 9.71211 11.2432 -0.0106628 -0.00779329 -0.00916834 1.29498 -1.71702 0.656066 111 2 H 19.7308 8.93324 10.0215 0.0128283 -0.00150558 0.000887825 1.85299 0.496711 0.88303 112 1 O 13.4685 13.9286 17.0581 -0.00192452 0.0109579 -0.000798733 -6.42671 8.01521 -3.03642 113 2 H 13.5691 13.6715 18.019 0.00520894 0.00851157 -0.00200456 -1.63988 -4.97052 -1.6424 114 2 H 12.7981 14.6661 16.9788 -0.00451122 0.00956031 0.00571878 3.31264 4.17647 3.72104 115 1 O 16.9809 9.50435 3.53554 -0.00167009 0.0018139 -0.000636906 2.12426 -12.1901 -5.93401 116 2 H 17.6112 9.65065 2.77338 -0.009073 -0.0109912 -0.00949418 0.432038 5.69832 2.01697 117 2 H 17.3859 9.86286 4.37643 0.007425 0.0145502 -0.0102166 -5.71202 2.09113 0.291472 118 1 O 21.4499 10.8521 22.9929 0.00196057 0.000505 -0.00167391 12.6784 -9.72841 6.39118 119 2 H 21.3956 10.1127 23.6636 0.0205127 0.00290136 0.00279425 -6.82471 0.897235 0.161323 120 2 H 21.1997 10.5023 22.0903 0.000399822 -0.00867601 0.00210351 -5.30899 2.48046 1.13499 121 1 O 23.1208 15.348 4.39276 0.000652755 0.00320795 0.00272992 -8.68211 -11.2368 9.46297 122 2 H 23.4778 15.0044 5.26117 0.01817 0.0243169 0.00411238 0.0619263 -3.53461 -2.83001 123 2 H 23.663 14.9767 3.63929 -0.00760384 -0.00658352 0.00133635 2.51002 6.69284 -0.355037 124 1 O 17.7565 10.3184 22.699 0.00429965 0.00315238 0.000884635 -4.16695 -3.67811 8.28224 125 2 H 16.8106 10.6113 22.8374 0.000620768 -0.0102881 0.00560195 0.574239 1.46555 -0.886429 126 2 H 17.7783 9.55802 22.0502 0.0131718 0.0123345 -0.00982003 -0.463589 7.41499 -7.44695 127 1 O 2.69958 14.0507 24.0265 0.00350744 -0.00811996 -0.00230648 0.627755 -10.8739 11.3993 128 2 H 2.76891 14.6629 24.8138 0.00533073 -0.00242123 -0.00666583 2.89963 1.659 -1.48495 129 2 H 2.40856 14.5713 23.2241 -0.0297851 -0.019741 0.00200689 -0.0993723 -4.65265 1.9449 130 1 O 8.18702 17.1413 24.3192 -0.00593813 -0.000286912 0.00504075 0.483666 -5.14901 -1.4269 131 2 H 8.82877 16.9814 0.129111 -0.000641801 -0.00147759 0.000505762 0.516784 1.44007 -0.247541 132 2 H 8.56772 16.7741 23.4708 -0.00530938 0.0139613 -0.00104257 2.90258 5.9928 -0.88512 133 1 O 16.0285 6.72648 21.1741 0.00147239 0.00158315 -0.00487291 6.06239 -6.69221 1.10524 134 2 H 15.1017 7.08573 21.2822 -0.000529468 0.00076526 -0.0174698 2.41196 2.68307 3.79229 135 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18.175 -0.00264947 -0.0142653 -0.00319641 -3.85717 0.998292 -6.35726 1501 1 O 10.8515 4.42781 16.0671 -0.00150963 0.00333667 0.00257816 0.295637 -0.180337 -10.2247 1502 2 H 10.2716 3.82855 16.6187 0.0124303 -0.0156012 -0.00294564 0.912059 6.56006 4.93109 1503 2 H 10.2774 5.05375 15.5396 -0.0167005 -0.0117883 0.000753049 2.18733 5.66389 5.79734 1504 1 O 9.61642 18.6071 19.1839 -0.00212718 -0.000549144 0.00308889 -2.68843 -1.91284 7.80095 1505 2 H 10.428 18.0297 19.2709 0.00757216 0.0102663 -0.0135495 0.41693 2.62868 0.124758 1506 2 H 8.79587 18.0377 19.2296 0.00716889 -0.015659 -0.0144761 1.42176 -0.105257 -2.92286 1507 1 O 18.0926 8.52263 0.100236 -0.00492033 -0.0022814 0.00116207 3.16278 -3.07656 -3.09102 1508 2 H 17.3234 7.88497 0.136186 -0.033397 0.0313563 -0.00651288 3.15549 3.79088 0.457591 1509 2 H 18.1181 8.96379 24.1433 0.0220029 -0.00147177 0.00208083 -5.6603 3.42472 3.34002 1510 1 O 20.0318 14.1956 24.0345 0.0036783 -0.00403853 -0.00374953 3.54555 -1.12301 -4.53876 1511 2 H 20.6796 13.5842 24.4886 -0.00332759 -0.0230103 -0.018848 -3.58682 1.54582 4.00999 1512 2 H 20.5244 14.7922 23.4013 0.00612205 -0.0192867 -0.0165179 0.801042 -0.730711 1.01802 1513 1 O 23.3167 23.8281 15.3639 -0.00379292 0.00631329 -0.00560008 -3.50033 -2.08069 0.708847 1514 2 H 23.9451 24.5868 15.1932 -0.0129654 0.0183346 0.0130584 -3.74152 1.4969 2.27793 1515 2 H 23.0076 23.8589 16.3143 0.00285482 -0.0261502 -0.0022052 -0.0294792 -2.74238 -2.58864 1516 1 O 12.0476 21.2447 20.8814 -0.00804083 0.00152836 0.00418847 4.87834 -6.5505 -1.46488 1517 2 H 12.7767 20.5639 20.8141 -0.0322516 -0.0244665 0.00175343 -0.195825 3.67118 -1.92389 1518 2 H 11.9733 21.7401 20.0161 0.0151882 0.0129224 0.00854012 5.30685 3.79678 3.77345 1519 1 O 24.0497 0.357195 3.57183 0.00600818 0.00638893 -0.00779131 12.3161 1.54441 3.75645 1520 2 H 23.5617 1.02632 3.01171 -0.0108006 0.00485946 0.00473145 -4.82935 -4.652 1.29827 1521 2 H 23.9218 24.3834 3.18665 0.00927537 0.00731255 -0.0115702 0.648878 -1.98735 5.30839 1522 1 O 11.2335 16.8369 0.510892 -0.00194783 -0.00578507 0.00033452 1.84156 -3.03209 -9.01885 1523 2 H 10.5574 17.3652 1.02418 0.0128888 -0.00235192 0.0166478 3.86338 -4.44338 6.45383 1524 2 H 12.0398 17.4031 0.341102 0.00687429 -0.0175125 0.00203181 0.476024 -1.14751 0.857443 1525 1 O 1.91582 22.807 18.286 -0.00218088 0.00810872 0.00245203 -12.072 7.34419 -3.70751 1526 2 H 1.89419 23.7008 18.7335 0.00118634 0.00438562 0.0104609 0.552934 -0.817622 1.97746 1527 2 H 2.78038 22.3504 18.4951 -0.0138295 -0.0071797 0.0180834 -3.59493 -2.26314 -1.38919 1528 1 O 19.5828 16.1666 1.06997 0.0050497 -0.00857171 0.00398229 5.8657 -1.38889 -7.97949 1529 2 H 19.91 15.5822 1.81235 0.0074336 -0.0224211 -0.00767557 -0.299921 6.33433 3.8009 1530 2 H 19.4218 15.6108 0.254625 0.0240029 0.00992809 -0.0126414 1.40104 -4.42193 5.10383 1531 1 O 19.917 0.905993 22.008 0.00527957 0.00389812 0.00230203 -5.72364 5.17808 1.20394 1532 2 H 20.5906 0.313656 22.4496 -0.00970212 -0.0197959 -0.00619339 -1.092 1.85084 -1.37159 1533 2 H 20.1853 1.0655 21.0582 -0.00342045 -0.00894348 -0.00251801 -2.80448 4.31481 0.692441 1534 1 O 17.8857 16.9183 20.6156 -0.000392821 0.00459044 -0.00538139 3.41052 1.05968 8.81621 1535 2 H 18.1679 16.3903 21.4163 -0.00667067 0.0026053 -0.00424619 -1.61649 -2.4311 -0.541208 1536 2 H 17.891 16.3283 19.8085 -0.0192316 -9.33562e-05 -0.0022867 -5.74263 2.0314 0.198383 ITEM: TIMESTEP 50065 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0501816 24.8846 -0.0501816 24.8846 -0.0501816 24.8846 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2797 23.1236 20.9818 0.00176847 -0.00174704 0.00381976 9.94326 3.71075 -0.6404 2 2 H 18.1493 23.4111 20.5807 0.00604159 0.00662446 0.018587 1.86213 -2.95065 2.1277 3 2 H 17.4245 22.8552 21.934 -0.00780394 -0.022293 -0.00029395 -2.54957 3.85867 0.149559 4 1 O 2.20269 19.1735 19.431 0.000739685 0.00246068 -0.00255264 -5.80049 -9.98037 -1.81089 5 2 H 2.06876 19.4372 18.476 -0.0139367 0.000800741 -0.0011897 7.1242 4.40182 0.758189 6 2 H 2.01954 19.9585 20.0224 -0.00228356 0.000324457 -0.000307912 5.39643 -1.23196 2.43723 7 1 O 4.19108 3.01743 0.936417 -0.000269472 -0.00566221 0.00321216 0.550327 1.84617 1.72859 8 2 H 3.76247 2.39174 1.58788 -0.00174611 0.0190721 0.0263607 2.15305 -2.09216 -4.83114 9 2 H 3.48246 3.49409 0.416575 0.00037136 -0.01121 -0.00313269 -0.808382 -1.63289 -0.0702117 10 1 O 6.77456 23.0659 24.8589 -0.000803888 -0.00194042 -0.00656391 3.3382 18.3683 -6.79547 11 2 H 7.17702 22.3043 0.431749 -0.00524646 0.00116678 0.00202389 -8.7325 -5.63895 -3.99489 12 2 H 7.40887 23.3631 24.1456 0.0188499 0.0137867 0.0171429 -1.40121 -5.50496 -0.633711 13 1 O 7.53613 2.56947 4.34958 -0.00567014 0.00158018 -0.000495178 3.37612 -4.50408 -1.41047 14 2 H 8.41805 2.25973 3.9948 0.00703418 0.00664037 0.026131 -1.33102 -1.17681 2.85862 15 2 H 7.2848 2.01839 5.14502 -0.0237146 0.00400636 -0.00427351 -1.87673 0.551743 -1.18151 16 1 O 17.6607 15.0421 22.8572 0.00727964 0.000353973 -0.00384285 1.54874 -3.94434 -5.64102 17 2 H 18.4523 14.6081 23.2869 0.0157656 0.00105705 -0.0182912 0.0953094 2.11652 0.527094 18 2 H 17.4078 14.5337 22.0344 -0.00611407 0.00118292 -0.000489067 2.03473 -1.94135 0.620519 19 1 O 14.1969 22.5951 23.0184 -0.00611495 -0.00229426 -0.00618453 4.27609 -6.19903 -0.622526 20 2 H 14.6283 21.8781 23.5656 -0.000842431 -0.00945211 -0.019373 1.83755 -1.16494 -3.35314 21 2 H 14.0851 22.2748 22.0779 -0.0132607 0.0104401 -0.00987621 -2.25018 2.04503 -0.0178692 22 1 O 16.5929 1.81739 22.2224 -0.000862624 0.00689383 -0.00512534 10.9262 3.93467 0.651424 23 2 H 16.3542 2.40409 21.4488 -0.00727622 0.0209373 0.00723144 -2.44262 -3.64267 -0.760201 24 2 H 17.584 1.68834 22.2494 -0.000513442 0.00581382 -0.0160216 0.444316 -0.618105 -4.85041 25 1 O 1.16546 3.72927 0.139103 -0.00169287 0.00601762 0.00184325 5.30464 -4.3946 -1.21168 26 2 H 0.705343 3.22442 24.3438 0.00397144 0.00476021 -0.00114844 -6.82184 2.28701 2.77055 27 2 H 1.3065 4.6764 24.7864 -0.000443902 0.00604833 0.00185305 -1.619 0.520112 1.50496 28 1 O 6.26827 14.0248 3.86138 -0.000190379 -0.00115684 -0.00595884 -5.79765 -11.7246 -9.18916 29 2 H 6.92363 14.0529 3.10687 -0.00287601 0.0049297 -0.00833599 1.86495 -1.07634 1.46747 30 2 H 5.54689 14.6984 3.70147 0.00166397 0.00357967 0.00452536 8.8028 9.91388 4.94045 31 1 O 8.8731 1.10945 21.6076 0.00678378 -0.00667383 -0.000779188 -3.87867 5.53546 -7.83015 32 2 H 9.07715 1.27577 20.6431 -0.0150967 -0.0307211 -0.0097229 -0.999459 -7.39643 0.827847 33 2 H 7.92695 1.37055 21.7979 0.00911968 -0.00740609 0.0129303 -0.351495 -0.272515 -2.47756 34 1 O 7.9096 8.81696 6.19827 -0.00537323 0.00320941 -0.00142392 -1.39213 -7.65066 -0.707058 35 2 H 8.54072 9.52654 5.88558 -0.00733034 0.00319974 -0.00605626 3.41267 -2.211 3.20667 36 2 H 7.36559 9.16717 6.9605 0.0041547 0.00147292 0.00644869 -1.87322 0.533789 -2.24077 37 1 O 7.54714 9.01105 23.958 0.00637775 -0.00492259 0.00672509 -1.82207 -7.50503 -4.06837 38 2 H 7.15598 8.76914 24.8457 0.0121082 -0.0230618 0.00456397 -1.64044 5.97686 -0.137926 39 2 H 8.53613 8.866 23.9789 0.00806287 0.0043121 0.000548212 0.316207 5.1589 4.97293 40 1 O 17.2437 0.422035 15.4963 -0.00216442 -0.00221858 0.00236892 -6.10903 1.01894 -1.20074 41 2 H 17.5387 0.242546 14.558 -0.00620267 -0.0235946 0.00498586 0.159983 -2.46123 1.78142 42 2 H 18.0304 0.361543 16.1103 -0.00170963 -0.00143757 0.00219102 -0.693784 4.28073 0.776756 43 1 O 19.909 1.84483 2.91335 0.00508396 0.00107448 0.00206341 1.02908 -7.8731 -2.15403 44 2 H 19.2135 2.1728 2.27437 0.00932674 -0.00535708 -0.00619479 -5.62294 -1.27715 6.10119 45 2 H 19.8165 0.855942 3.0279 -0.0050758 0.00424671 0.0228669 -0.642438 1.2277 2.93254 46 1 O 23.7746 1.03084 6.14298 -0.0040113 -0.00456887 0.00858646 -0.159839 3.0316 -3.0362 47 2 H 24.0253 0.875796 5.18762 0.00950518 -0.0224204 0.0148126 -7.7223 -4.02993 -0.189969 48 2 H 22.9621 1.61194 6.18422 -0.00169664 0.000614398 -0.0135911 1.81623 0.374425 3.26193 49 1 O 22.2945 8.84458 12.4186 0.00278082 0.00355178 -0.00201049 8.03965 5.64421 5.93387 50 2 H 22.2376 7.8491 12.4919 0.00325184 0.00394084 0.00662118 2.22492 -0.261832 -8.86786 51 2 H 21.47 9.25504 12.8075 0.0128517 0.00752191 0.0157179 -1.68936 -4.19268 -2.08797 52 1 O 2.48174 4.1258 22.117 0.00157299 0.00304447 0.00329446 5.0531 -3.49339 1.31579 53 2 H 1.75203 3.48681 22.3595 -0.0105335 0.013063 -0.00590133 1.00834 0.154922 -0.0241403 54 2 H 2.92043 3.82495 21.2705 -0.00281871 0.00608176 -0.000293978 -1.20668 2.26395 -1.50777 55 1 O 5.26766 9.26738 4.10207 0.00374794 0.00390318 -0.000464249 -1.59723 0.607327 10.7591 56 2 H 6.17117 9.64044 4.31198 0.0013045 0.00936573 0.00128516 -1.4262 3.89833 -0.792866 57 2 H 5.04265 9.45688 3.14653 0.00477427 0.00177989 -0.00133937 -3.10204 0.487174 1.46003 58 1 O 11.3206 10.4446 8.46145 8.70182e-05 -0.00461352 -0.00870745 6.14262 1.18632 9.92933 59 2 H 11.3666 10.2403 9.43907 -0.0138266 0.0220606 -0.00224613 -2.4085 -5.07338 -2.62679 60 2 H 10.5252 9.98845 8.06279 -0.00388918 -0.00196155 -0.00433292 2.75659 1.82045 -5.90573 61 1 O 6.30751 13.9278 20.2514 -0.000449135 0.0015587 -0.00182272 7.18106 5.96245 2.68419 62 2 H 6.48413 13.9228 21.2355 -0.00820334 0.0230809 -0.000122854 -3.16363 0.446197 -0.44152 63 2 H 6.9294 13.2896 19.798 0.0140294 0.00330507 0.0151191 -4.5654 -4.88396 3.29422 64 1 O 19.8206 23.9752 3.32019 -0.00252496 0.00420775 -0.000275614 8.44539 9.51334 6.38352 65 2 H 19.9149 23.8356 4.30568 -0.00931416 -0.00398277 -0.000582858 -2.42163 2.04128 0.640803 66 2 H 19.0574 23.4276 2.97759 0.00372996 0.00198061 -0.0112339 0.374546 2.16698 -0.682189 67 1 O 20.8858 8.47369 0.0868509 0.0018684 0.00268612 0.000459248 -9.38039 -2.64928 -10.8968 68 2 H 21.0687 8.86016 0.990601 0.0253073 -0.00221575 -0.00200142 5.24241 -3.67879 -1.8833 69 2 H 19.9311 8.18092 0.0366201 0.00592855 -0.0164428 0.0306871 1.1228 4.47864 1.30735 70 1 O 4.51491 5.28204 2.69071 0.00109566 0.00189399 0.00278096 -2.44758 6.14618 -6.55094 71 2 H 3.88513 6.04182 2.5304 0.00658308 0.00521452 -0.00430623 -1.73609 -1.4399 -1.66229 72 2 H 4.41998 4.60994 1.95664 0.0144863 0.00799955 -0.00482049 1.22916 -1.86871 2.33654 73 1 O 24.0584 8.84369 2.52526 0.00364378 -0.00034643 0.00548991 -13.5957 -4.55967 2.29486 74 2 H 24.2103 7.85568 2.54455 -0.00706071 -0.0019815 0.0168616 5.67675 1.35903 3.45053 75 2 H 24.1952 9.21981 3.44146 0.0112571 0.00929701 0.000593916 3.79419 4.24555 -2.84418 76 1 O 10.3657 14.2442 13.8134 0.00523734 -0.00221323 -0.000964263 0.747478 5.75158 -3.98188 77 2 H 9.8242 14.374 12.9831 0.0146575 0.00459375 -0.00629022 -0.763885 -0.672108 0.55543 78 2 H 9.95518 14.7625 14.5634 0.00940886 0.00999734 -0.00684125 0.0272843 -2.03424 0.786931 79 1 O 17.2105 10.0224 6.16485 -0.0011463 0.00164542 -0.00589999 -3.41286 -7.72136 8.67129 80 2 H 17.0002 10.2401 7.11772 0.00949965 0.000268288 -0.00304936 10.5344 2.0746 2.03826 81 2 H 17.4536 9.05551 6.08978 0.00614197 0.00349456 -0.00876547 1.63273 0.118854 0.426491 82 1 O 9.84252 14.2209 23.8368 0.00524045 0.00646435 -0.00202744 1.82623 4.74351 -4.07522 83 2 H 9.44876 14.5044 22.9627 -0.00239675 -0.0104462 -0.00431254 1.69015 2.09413 0.546478 84 2 H 10.1757 15.0251 24.3287 -0.00817327 0.0182366 -0.0117606 0.212202 -1.89771 1.3026 85 1 O 9.818 10.7123 5.95211 0.00159569 -0.00183444 0.00277996 -2.24368 2.55164 -1.05476 86 2 H 10.6846 10.5562 5.47866 -0.00797315 -0.0116167 -0.0119283 -0.928386 -3.6731 1.75307 87 2 H 9.30236 11.425 5.47696 0.00603513 0.0113298 0.0172841 4.69146 0.971591 -2.10507 88 1 O 17.5057 2.32624 1.64784 -0.0019455 -0.00114696 0.00413231 -3.21639 9.02836 -8.34352 89 2 H 16.8037 3.03694 1.68827 0.00179664 0.00405769 -0.0172641 -1.24884 -2.13279 -0.228635 90 2 H 17.0696 1.43253 1.54456 -0.00527098 0.00204102 -0.0115887 4.33657 -1.60173 5.12346 91 1 O 21.2545 9.27829 2.54849 -0.00434849 -0.0048638 0.00128891 2.2177 6.4286 13.1125 92 2 H 22.2502 9.23779 2.62823 -0.00449486 -0.00513872 0.00554689 0.314049 -1.80128 -2.67768 93 2 H 20.8465 8.54485 3.09185 -0.00800934 0.0122496 0.0220612 0.404135 -1.01452 -4.11394 94 1 O 7.50537 11.5488 19.6959 -0.00771232 0.00384434 0.00632267 -1.37117 3.56174 -3.61338 95 2 H 6.88369 11.1703 20.3814 -0.0113023 -0.0079375 -0.0031465 3.22183 -2.04261 0.712736 96 2 H 7.07645 11.5004 18.7941 5.24541e-05 0.0117238 0.00197482 -1.4148 -2.24235 0.882612 97 1 O 0.699107 17.1372 20.4535 -0.00471236 0.00121113 -0.000353637 4.25635 -6.96535 0.747494 98 2 H 24.6914 17.1974 20.1253 -0.00533598 0.00167651 0.000908296 0.597504 3.92013 -0.165894 99 2 H 1.24041 17.8743 20.0494 0.000284589 -0.0119961 -0.0182839 2.22027 -1.09471 4.50552 100 1 O 9.52311 15.9844 16.2988 -3.28348e-05 4.29511e-05 -0.000430846 4.11445 3.40716 -7.29854 101 2 H 10.4423 16.1621 15.948 0.00235908 -0.0146465 -0.00219969 3.31513 1.56584 9.72505 102 2 H 9.50131 15.0855 16.7359 -0.0124044 0.00225001 0.00393158 -2.57668 1.35241 0.827285 103 1 O 1.27766 10.3308 18.2318 -0.00161616 -0.000408827 0.00600871 2.63491 2.97253 -0.388451 104 2 H 2.10245 10.8206 17.9501 -0.00521777 0.00248506 -0.00024322 1.51317 0.160944 4.29327 105 2 H 0.511331 10.9708 18.2836 0.000488509 0.000534198 0.029587 1.48887 -0.123793 -2.16283 106 1 O 3.34516 16.8426 23.3168 0.00228344 0.00719997 0.00338735 -0.673933 8.2061 -1.16136 107 2 H 2.59143 17.1299 23.9076 0.000229439 -0.00405323 0.00657288 1.1525 -1.20651 1.76278 108 2 H 3.00882 16.1841 22.644 0.00855806 0.00490682 0.00219382 -0.575003 1.174 -0.328458 109 1 O 19.6043 9.81491 10.4725 -0.00211799 -0.0020972 -0.00152627 -8.40025 1.7322 -1.84338 110 2 H 18.9664 9.70453 11.2344 -0.0100783 -0.0084866 -0.00884765 1.53432 -1.61362 0.900194 111 2 H 19.7425 8.93257 10.0231 0.0135388 -0.00127794 0.00124828 1.5542 0.601886 0.852448 112 1 O 13.4663 13.9393 17.0563 -0.0020909 0.0111606 -0.000879216 -6.25939 7.26874 -3.10252 113 2 H 13.5738 13.6788 18.0155 0.00458117 0.00650391 -0.00268545 -1.39094 -4.71231 -1.63549 114 2 H 12.7942 14.676 16.9844 -0.00313241 0.0112699 0.00724467 3.33563 4.04819 3.62327 115 1 O 16.9783 9.50661 3.53668 -0.00161498 0.00149575 -0.000803287 2.12252 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16.6159 0.0126071 -0.0127094 -0.00079058 -0.0751619 7.39129 5.45504 1503 2 H 10.2616 5.04467 15.5409 -0.0157981 -0.00932604 0.00317236 2.181 6.21317 5.85736 1504 1 O 9.61484 18.6052 19.1857 -0.00219884 -0.000602863 0.00328724 -2.7502 -2.18433 7.30646 1505 2 H 10.4361 18.0393 19.2559 0.00771818 0.0113696 -0.0134552 0.277257 2.67407 0.346322 1506 2 H 8.80408 18.0208 19.2131 0.0077588 -0.0156249 -0.0155819 1.41149 0.289099 -2.3865 1507 1 O 18.0865 8.52112 0.10392 -0.00484419 -0.00235085 0.00107646 2.7551 -2.18995 -3.47815 1508 2 H 17.2896 7.91806 0.132324 -0.0318539 0.0326535 -0.00619966 4.31964 2.42022 1.05941 1509 2 H 18.1378 8.96375 24.1437 0.0196267 -3.15716e-05 0.00336819 -5.81479 3.51558 2.85959 1510 1 O 20.0339 14.1911 24.0282 0.00376163 -0.00408211 -0.0038881 2.7551 -2.13067 -5.98473 1511 2 H 20.6738 13.5613 24.4681 -0.00469903 -0.0222219 -0.0170586 -3.01633 2.28066 4.63385 1512 2 H 20.529 14.7723 23.3827 0.00650621 -0.0194122 -0.0159071 1.04224 0.149677 1.94488 1513 1 O 23.3106 23.832 15.3577 -0.00388199 0.00625895 -0.00556769 -3.23654 -2.19734 1.87651 1514 2 H 23.929 24.6029 15.2061 -0.0146064 0.0189336 0.0139344 -4.1484 1.36637 1.92684 1515 2 H 23.0083 23.8298 16.3107 0.00282167 -0.0270888 -0.00331836 -0.133745 -1.74765 -2.7716 1516 1 O 12.0397 21.2443 20.8838 -0.00791341 0.00137058 0.00414258 5.02157 -5.5448 -2.12563 1517 2 H 12.7444 20.5385 20.8137 -0.0322091 -0.0228795 0.000888253 0.440171 4.00461 -2.24646 1518 2 H 11.9896 21.7518 20.0239 0.0173401 0.014379 0.0101606 5.04155 3.20518 4.02316 1519 1 O 24.0535 0.366114 3.56593 0.00631754 0.00642268 -0.00768551 11.2238 0.912585 4.48569 1520 2 H 23.5476 1.03258 3.01867 -0.0126686 0.00293559 0.00529721 -4.15673 -4.62268 1.4216 1521 2 H 23.9288 24.3878 3.1781 0.00950326 0.00647359 -0.00935525 0.437657 -2.06351 5.37681 1522 1 O 11.2318 16.8302 0.513586 -0.00189644 -0.00585032 0.000127402 2.1257 -1.84464 -6.82578 1523 2 H 10.5715 17.3609 1.04454 0.0143571 -0.00424349 0.0190569 3.19495 -4.66686 5.13222 1524 2 H 12.0469 17.3843 0.345824 0.00697417 -0.017892 0.0022545 -0.00323184 -0.659339 0.212949 1525 1 O 1.91567 22.813 18.2872 -0.00249323 0.00828335 0.00237161 -11.7701 5.85178 -2.48989 1526 2 H 1.89768 23.7026 18.7431 0.00141549 0.00408754 0.0111466 0.54958 -0.623811 1.31324 1527 2 H 2.76781 22.3407 18.5117 -0.0151762 -0.00794133 0.0172646 -2.87622 -1.39739 -2.57768 1528 1 O 19.5865 16.1572 1.07621 0.00519297 -0.00858915 0.00375979 4.99199 0.222147 -9.11269 1529 2 H 19.9158 15.5605 1.80767 0.00734286 -0.0197144 -0.00597311 -0.146344 6.73356 4.41052 1530 2 H 19.4447 15.6191 0.245573 0.0245599 0.00790862 -0.0105139 1.25295 -5.31954 5.16147 1531 1 O 19.9207 0.912354 22.0084 0.00511888 0.00402342 0.00232922 -6.66701 4.32776 0.830005 1532 2 H 20.579 0.296762 22.441 -0.00998866 -0.0188397 -0.00672266 -0.276619 2.77988 -1.1707 1533 2 H 20.1797 1.05981 21.054 -0.00450603 -0.00708134 -0.00221771 -2.42138 4.66746 0.757422 1534 1 O 17.8843 16.922 20.6086 -0.000310363 0.00460718 -0.00515523 2.90261 0.130776 8.58309 1535 2 H 18.1597 16.3916 21.4101 -0.00729874 0.00162638 -0.00447881 -1.40126 -2.28832 -0.574294 1536 2 H 17.8694 16.3278 19.8047 -0.0215291 0.000840995 -0.00220284 -5.30229 2.47017 0.208438 ITEM: TIMESTEP 50066 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0474553 24.8818 -0.0474553 24.8818 -0.0474553 24.8818 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2806 23.1195 20.9837 0.00202143 -0.00165174 0.00380014 9.36367 3.61184 -0.937579 2 2 H 18.1544 23.4147 20.598 0.00675385 0.00543365 0.0193945 1.56156 -2.79483 1.73904 3 2 H 17.4151 22.8314 21.9316 -0.00883492 -0.0205381 -0.000163285 -2.40738 4.62462 0.480322 4 1 O 2.20558 19.1743 19.4269 0.000588231 0.00219104 -0.00259206 -5.7961 -10.6882 -1.1515 5 2 H 2.05856 19.4374 18.4736 -0.0109239 0.00270864 -0.000916036 7.4086 4.78886 0.561762 6 2 H 2.02065 19.957 20.0209 -8.67055e-05 -0.000188819 0.000690501 5.19032 -1.24128 2.37323 7 1 O 4.19262 3.01385 0.942162 -0.00024861 -0.00560256 0.00325454 1.05047 2.83105 1.447 8 2 H 3.76307 2.41257 1.6156 -0.000908787 0.0180679 0.0243383 1.88316 -2.76983 -4.94624 9 2 H 3.48462 3.48449 0.416052 3.75057e-05 -0.0118686 -0.00313717 -0.800507 -1.52566 0.0526139 10 1 O 6.77503 23.0618 24.8496 -0.000720615 -0.00145412 -0.00671963 3.046 18.8575 -4.97898 11 2 H 7.1711 22.3021 0.435565 -0.00878666 -0.00130695 9.76934e-05 -8.31638 -6.28026 -5.28757 12 2 H 7.42852 23.3734 24.1601 0.0182667 0.0113568 0.0167093 -1.43272 -6.21904 -1.4775 13 1 O 7.53158 2.57314 4.35083 -0.00557522 0.00144781 -0.000530183 3.99768 -5.6503 -1.25624 14 2 H 8.42569 2.26835 4.02337 0.00640379 0.00614297 0.0271784 -1.71506 -1.22805 2.15375 15 2 H 7.26181 2.02478 5.14209 -0.0243624 0.00421459 -0.00475725 -1.21375 0.446266 -1.14352 16 1 O 17.6669 15.0418 22.851 0.00732182 0.000255668 -0.00399355 1.52858 -3.58018 -5.80441 17 2 H 18.4668 14.6091 23.2664 0.0157625 0.00192538 -0.0179892 -0.130126 2.06549 0.951317 18 2 H 17.401 14.534 22.0319 -0.00525129 0.000318178 -0.000216882 2.12977 -2.22624 0.691421 19 1 O 14.1904 22.5905 23.0099 -0.00599228 -0.00246245 -0.00620241 5.22857 -6.61603 -0.618797 20 2 H 14.6273 21.8663 23.5431 -0.000212885 -0.00993664 -0.0207101 1.19651 -1.15724 -3.06361 21 2 H 14.071 22.2835 22.0659 -0.0142146 0.0112192 -0.0098268 -2.32858 1.69499 0.268596 22 1 O 16.5913 1.82666 22.2151 -0.000572853 0.00699273 -0.00510689 11.2497 3.48745 0.863683 23 2 H 16.3456 2.42646 21.4539 -0.00828867 0.0194276 0.00689176 -2.42576 -3.65753 -0.885584 24 2 H 17.5824 1.69637 22.2302 -0.000352598 0.0056312 -0.0180121 0.331244 -0.269152 -4.71908 25 1 O 1.16629 3.73713 0.143615 -0.00155633 0.00590178 0.00181503 5.17106 -4.58653 -0.983765 26 2 H 0.71046 3.23167 24.3406 0.00112332 0.00569905 -1.12998e-05 -6.90471 2.22993 2.70933 27 2 H 1.30815 4.68425 24.7858 -0.00110272 0.00625292 0.00245492 -1.55442 0.457795 1.39226 28 1 O 6.26935 14.0232 3.85717 -0.000339218 -0.00144685 -0.0061965 -5.57993 -10.4282 -8.8628 29 2 H 6.92234 14.0573 3.10087 -0.00212559 0.00438204 -0.00776125 1.75405 -1.56845 1.31216 30 2 H 5.55189 14.7035 3.70893 0.00531644 0.00754331 0.00654131 8.79162 9.17717 4.76603 31 1 O 8.88061 1.10532 21.6047 0.00667003 -0.00654954 -0.000992908 -4.9582 4.10547 -8.49683 32 2 H 9.06258 1.24595 20.6317 -0.0153225 -0.0336521 -0.00920708 -0.0687318 -6.68475 1.6697 33 2 H 7.93698 1.3655 21.8082 0.00898155 -0.00736382 0.0118414 -0.325677 0.485672 -2.78515 34 1 O 7.90519 8.82086 6.1982 -0.00540984 0.00300552 -0.00144395 -1.29776 -8.00644 -0.795494 35 2 H 8.53494 9.52991 5.88162 -0.00590672 0.00228757 -0.00472152 3.45536 -2.18767 3.23152 36 2 H 7.37047 9.16947 6.96768 0.00338312 0.00164334 0.00556892 -1.84939 0.28533 -2.006 37 1 O 7.55456 9.00678 23.9621 0.00633745 -0.00510161 0.00660985 -1.38998 -6.08394 -4.88105 38 2 H 7.16889 8.74812 24.8475 0.0113317 -0.0205079 0.00455226 -2.11623 6.35689 0.0756444 39 2 H 8.54511 8.87216 23.978 0.00816103 0.00632415 0.00269193 0.146346 4.52907 5.35418 40 1 O 17.2404 0.422452 15.4979 -0.0023281 -0.00220089 0.00233989 -6.36334 0.37957 -1.06727 41 2 H 17.5314 0.221103 14.5629 -0.00613122 -0.0244741 0.00573413 0.192214 -1.74587 1.81709 42 2 H 18.0273 0.36363 16.1118 -0.00197166 0.000318578 0.00246833 -0.566377 4.18172 0.556385 43 1 O 19.9124 1.84812 2.91746 0.005097 0.000864791 0.00200772 -0.13595 -8.18358 -2.14677 44 2 H 19.2201 2.16942 2.27166 0.00693405 -0.00580375 -0.00362399 -5.91635 -0.867868 6.29216 45 2 H 19.8096 0.862972 3.05343 -0.00521439 0.00476928 0.0239747 -0.0187578 1.28445 2.37495 46 1 O 23.7681 1.0288 6.1529 -0.00401522 -0.00449357 0.00848824 -0.057907 2.81961 -4.64954 47 2 H 24.0306 0.855063 5.20397 0.00627607 -0.0239702 0.0146742 -7.84684 -3.40786 -0.495983 48 2 H 22.9584 1.615 6.17267 -0.00099086 0.000770556 -0.0121732 1.58619 0.377113 3.58668 49 1 O 22.2953 8.84898 12.4167 0.00299902 0.00370715 -0.00184913 8.58904 6.16447 6.44571 50 2 H 22.2392 7.85398 12.4967 0.00411457 0.00380219 0.00289599 1.92731 -0.411201 -9.08754 51 2 H 21.4805 9.26238 12.8227 0.0120084 0.00570543 0.0147656 -2.38973 -4.56828 -2.51999 52 1 O 2.48555 4.13061 22.1182 0.00170262 0.00295576 0.00331504 4.82746 -3.3524 0.190855 53 2 H 1.74404 3.50186 22.3515 -0.0101141 0.0131489 -0.00585489 1.02583 0.242253 0.255462 54 2 H 2.91944 3.83338 21.2679 -0.00328093 0.00694923 -0.000870311 -1.01653 1.90743 -1.26845 55 1 O 5.27295 9.27198 4.10356 0.00370546 0.00392363 -0.000184705 -1.72785 0.877497 10.6267 56 2 H 6.17355 9.65122 4.31487 0.000726877 0.0109273 0.000923256 -1.35832 3.61291 -0.952324 57 2 H 5.04839 9.45941 3.14753 0.00350175 0.00191533 -0.000753712 -3.03476 0.163031 1.36324 58 1 O 11.321 10.4404 8.45374 0.000244664 -0.0045633 -0.00845906 5.91062 2.74774 9.24234 59 2 H 11.3526 10.2618 9.43693 -0.0147077 0.0197729 -0.00331262 -1.81831 -5.97655 -2.50836 60 2 H 10.5223 9.98739 8.05819 -0.00272738 -0.0012827 -0.00676208 2.8456 1.45259 -5.79171 61 1 O 6.30849 13.9291 20.2479 -0.000263888 0.0017238 -0.00175268 6.9937 6.6301 2.70867 62 2 H 6.47656 13.9456 21.2333 -0.00949249 0.0232256 -0.000329092 -3.03657 0.221168 -0.551915 63 2 H 6.94368 13.2917 19.8122 0.0120932 0.00121455 0.0165154 -4.78057 -5.19179 3.41339 64 1 O 19.8165 23.977 3.32199 -0.00231856 0.00445451 -0.000115766 7.38967 9.2699 5.84549 65 2 H 19.9034 23.8295 4.30701 -0.0102652 -0.00313702 -0.000336661 -2.14836 2.03841 0.546054 66 2 H 19.0598 23.4277 2.96828 0.0038189 0.00290721 -0.0114452 0.0491377 2.29454 -0.321258 67 1 O 20.8857 8.47721 0.089864 0.00162752 0.00261698 0.00018795 -9.07784 -2.6926 -9.85837 68 2 H 21.0932 8.85796 0.990707 0.0273033 -0.00372594 -0.00284475 4.34151 -3.594 -2.17708 69 2 H 19.9356 8.16633 0.0702866 0.00638997 -0.0145934 0.0310192 1.09258 4.45274 0.253171 70 1 O 4.5177 5.28558 2.69553 0.00102804 0.00206029 0.00259937 -2.74532 6.53236 -7.39199 71 2 H 3.89322 6.04813 2.52791 0.0058404 0.00461147 -0.00500035 -1.85041 -1.47211 -1.67625 72 2 H 4.43647 4.61926 1.9546 0.014919 0.00720436 -0.00384205 0.837169 -1.97252 2.38353 73 1 O 24.0593 8.84406 2.53294 0.00328369 -0.000460078 0.00555112 -14.0146 -4.12383 2.27382 74 2 H 24.2018 7.85498 2.56428 -0.00464194 -0.00141787 0.0182661 5.98523 1.35892 3.29399 75 2 H 24.2046 9.23069 3.44342 0.0127517 0.0110149 -0.00062305 3.39192 4.01889 -3.01957 76 1 O 10.3714 14.2416 13.8121 0.00527154 -0.00205286 -0.00107179 1.76072 6.55709 -4.22104 77 2 H 9.83927 14.3781 12.9768 0.0141671 0.00416731 -0.00598553 -1.61728 -1.38828 0.920556 78 2 H 9.96513 14.7716 14.5562 0.00934768 0.00905235 -0.00645685 -0.334105 -2.53127 1.07376 79 1 O 17.2083 10.0245 6.16043 -0.00122644 0.00145169 -0.00565504 -2.69193 -7.12606 10.1799 80 2 H 17.0109 10.2413 7.11625 0.0137404 0.00111157 -0.00229793 9.88425 1.98775 1.58583 81 2 H 17.459 9.05977 6.08249 0.00674714 0.00354778 -0.00865055 1.27489 0.133068 0.138424 82 1 O 9.84835 14.2271 23.8323 0.00528568 0.00658131 -0.00213221 1.52568 4.06847 -3.89494 83 2 H 9.44736 14.4939 22.9562 -0.00166394 -0.00952765 -0.00411307 1.84342 2.34465 0.420045 84 2 H 10.1681 15.0424 24.3146 -0.00801707 0.0174289 -0.0111891 0.550839 -2.01725 1.4661 85 1 O 9.82013 10.7108 5.95629 0.00153451 -0.00176314 0.00274882 -2.46734 2.93781 -1.38308 86 2 H 10.6768 10.5442 5.46861 -0.00831657 -0.0131503 -0.0110954 -0.715889 -3.70058 2.2752 87 2 H 9.31005 11.4367 5.49532 0.00805884 0.0117257 0.0163117 5.05043 0.921112 -2.60163 88 1 O 17.5026 2.32742 1.65422 -0.00201645 -0.000909973 0.0038997 -2.16934 9.11736 -9.52835 89 2 H 16.8043 3.04261 1.6733 0.00121525 0.00311856 -0.0172233 -1.55444 -2.39685 0.447302 90 2 H 17.0642 1.43664 1.53641 -0.0035386 0.00132025 -0.00928321 4.0163 -1.87334 5.99856 91 1 O 21.2482 9.2742 2.55211 -0.00427799 -0.00467833 0.001632 3.2619 7.85334 13.0967 92 2 H 22.2437 9.23297 2.63536 -0.00435694 -0.00591417 0.00454056 0.356176 -1.92799 -2.17764 93 2 H 20.8368 8.55773 3.11509 -0.0078449 0.0116515 0.020238 0.398352 -1.88293 -4.69827 94 1 O 7.49871 11.5529 19.7006 -0.00773202 0.0039382 0.00621802 0.022474 3.5378 -4.51794 95 2 H 6.87427 11.1622 20.3766 -0.00989728 -0.00869418 -0.00276762 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21.9556 23.4815 14.0224 0.0020334 0.00277699 0.00749054 2.05682 4.76575 -1.29459 1474 1 O 10.9122 17.2986 4.77487 -0.0021035 -0.000743117 0.00553611 8.89505 -1.34447 2.75434 1475 2 H 11.4527 16.514 5.07801 0.00466035 -8.39341e-05 -0.00408311 -4.84995 -3.11881 0.936233 1476 2 H 9.97805 17.0028 4.57601 -0.00468988 -0.00276867 0.0195697 0.155216 4.90142 -2.93143 1477 1 O 9.23113 16.342 21.8092 -0.00534279 0.00065125 0.00599086 -2.95357 1.10272 -2.71507 1478 2 H 10.0848 16.6606 21.3977 -0.0117161 0.0261624 0.0119684 -0.303021 -2.83279 1.53829 1479 2 H 8.50058 16.3735 21.1274 -0.00929374 0.0122505 0.0104386 0.0854908 -2.07353 0.0029616 1480 1 O 11.6679 9.26799 22.0371 -0.00389852 -0.00196929 -0.000576827 1.83815 9.03777 -1.07131 1481 2 H 10.957 9.72049 21.4991 0.00783962 -0.00401268 -0.0182371 -1.88982 -0.650059 3.54595 1482 2 H 12.1249 9.94085 22.6184 -0.0151554 0.000907496 0.00528422 -4.60686 -0.304403 3.99207 1483 1 O 10.1265 8.64838 24.256 -0.00135897 -0.00595781 -0.00915687 -1.05992 -1.43194 -5.90108 1484 2 H 10.674 8.62776 0.163012 -0.00501885 -0.00844819 -0.00656826 -0.603076 -0.772682 -0.0828743 1485 2 H 10.7256 8.79441 23.469 0.00194127 -0.000234165 -0.00585237 0.416784 0.145721 0.174837 1486 1 O 20.9459 22.0411 21.7362 0.00390701 0.00177525 0.00307767 -8.91838 -5.62178 -8.09035 1487 2 H 20.3339 21.4324 22.2405 0.00125887 -0.00177322 -0.00400262 2.95782 -4.8608 -1.9674 1488 2 H 20.5329 22.2746 20.8561 0.00789694 0.00835792 0.00270584 -1.28954 -1.76661 -0.408932 1489 1 O 4.12575 21.5902 18.9491 0.00403503 -0.00165377 -0.000799086 2.35028 -7.83675 3.38403 1490 2 H 4.35696 20.759 18.4439 -0.0287468 -0.0150126 0.00576309 -1.982 2.90488 -0.219147 1491 2 H 4.24178 21.4278 19.9288 -0.00464473 0.000875579 0.000863964 -0.957209 -0.684013 0.130663 1492 1 O 1.89959 24.7443 0.327313 0.0021929 -0.00220635 0.00610172 -5.57112 -0.86327 -0.462129 1493 2 H 2.41335 0.0601613 1.14921 0.0119601 0.00916076 -0.00316317 4.26113 2.1763 -4.46489 1494 2 H 1.01261 0.276219 0.338836 0.00648245 0.00656404 0.00494834 -2.90751 -5.59312 6.10669 1495 1 O 12.2719 16.561 15.6795 -0.004907 0.00556163 -0.000589877 -1.33025 -3.57378 -1.69006 1496 2 H 12.1405 16.9144 14.7535 0.0028085 0.00504037 -0.00211247 1.60805 3.47572 1.20184 1497 2 H 12.7046 17.2624 16.2456 0.0221033 -0.00605579 -0.00643379 -4.2522 -4.39978 4.46268 1498 1 O 3.7749 16.7887 18.6571 -0.000626094 -0.000776071 0.00665876 4.60702 13.9194 -11.3662 1499 2 H 3.28622 17.6321 18.8796 0.00702053 0.00563279 0.000142568 0.955277 -0.0876804 2.97119 1500 2 H 4.61408 17.0108 18.1611 -0.00575325 -0.013176 -0.00796578 -3.6175 1.65124 -5.11154 1501 1 O 10.8492 4.43787 16.0701 -0.00141979 0.00331334 0.00199507 3.06847 -0.664828 -11.9962 1502 2 H 10.2977 3.8068 16.6153 0.0123906 -0.00952099 0.00154531 -0.984444 7.98572 5.7996 1503 2 H 10.2467 5.03825 15.5446 -0.0148692 -0.00665136 0.00559522 2.31413 6.68462 5.81121 1504 1 O 9.61321 18.6032 19.1876 -0.00227159 -0.000662314 0.00347141 -2.76774 -2.34951 6.71015 1505 2 H 10.4443 18.05 19.241 0.0078029 0.0124844 -0.0132629 0.121024 2.68216 0.597041 1506 2 H 8.81293 18.004 19.1955 0.00833812 -0.0154352 -0.0164452 1.36955 0.644894 -1.75268 1507 1 O 18.0805 8.5196 0.107644 -0.00477649 -0.002394 0.000979413 2.52073 -1.06166 -3.96489 1508 2 H 17.2576 7.9522 0.12903 -0.0298812 0.0333525 -0.00563777 5.2253 0.905247 1.65558 1509 2 H 18.1549 8.9652 24.1451 0.0172068 0.00142606 0.00445833 -5.86874 3.5069 2.38807 1510 1 O 20.0361 14.1866 24.0217 0.00382096 -0.00415133 -0.00406115 1.705 -3.07912 -7.16917 1511 2 H 20.6667 13.5393 24.4493 -0.00580727 -0.0211405 -0.0150397 -2.31681 2.95739 5.11491 1512 2 H 20.534 14.7524 23.3648 0.00700536 -0.0191826 -0.0149331 1.35417 0.981262 2.76812 1513 1 O 23.3043 23.8358 15.3516 -0.00396369 0.00620242 -0.00550722 -2.93224 -2.25301 2.86127 1514 2 H 23.911 24.6195 15.2198 -0.0164056 0.01947 0.0146625 -4.5009 1.19364 1.56282 1515 2 H 23.0088 23.7998 16.306 0.00274846 -0.0276134 -0.00448223 -0.222576 -0.744581 -2.83132 1516 1 O 12.0319 21.2437 20.8861 -0.00778152 0.00124163 0.00407895 5.22555 -4.34354 -2.82491 1517 2 H 12.7122 20.5147 20.8123 -0.0319178 -0.0211821 -9.11906e-05 1.0047 4.20229 -2.47336 1518 2 H 12.0081 21.7648 20.0332 0.0193556 0.0155732 0.0118747 4.64646 2.52937 4.22195 1519 1 O 24.0574 0.375184 3.56024 0.00659498 0.00643822 -0.00756232 9.86275 0.144345 5.09101 1520 2 H 23.5316 1.03705 3.02632 -0.0142327 0.00103646 0.0059005 -3.3623 -4.53055 1.47809 1521 2 H 23.9359 24.3913 3.17188 0.00965274 0.00560859 -0.00711593 0.270307 -2.11213 5.42358 1522 1 O 11.2302 16.8233 0.516227 -0.00183663 -0.00588824 -2.07674e-05 2.48628 -0.936242 -4.50716 1523 2 H 10.5869 17.3546 1.06715 0.0155293 -0.00619237 0.0208897 2.43373 -4.71683 3.67346 1524 2 H 12.0539 17.3652 0.350763 0.00686898 -0.0180483 0.0021998 -0.512492 -0.070806 -0.479395 1525 1 O 1.91532 22.8191 18.2883 -0.00280024 0.00841894 0.00232156 -11.6563 4.34771 -1.3854 1526 2 H 1.90151 23.7041 18.7531 0.00165129 0.00387361 0.0115592 0.584614 -0.412098 0.660168 1527 2 H 2.75415 22.3303 18.527 -0.016197 -0.00834133 0.0159838 -2.0223 -0.519491 -3.61493 1528 1 O 19.5901 16.1478 1.08233 0.00531241 -0.00856653 0.00350978 4.03537 1.68241 -10.082 1529 2 H 19.9214 15.5415 1.80493 0.00732258 -0.0168502 -0.00403883 0.0392244 7.09065 4.91595 1530 2 H 19.468 15.6252 0.238791 0.0250623 0.00554076 -0.00837735 1.13604 -6.09829 5.14529 1531 1 O 19.9241 0.91895 22.0086 0.00493253 0.00412954 0.00234669 -7.68677 3.70513 0.458248 1532 2 H 20.5672 0.281149 22.4319 -0.00992676 -0.0175307 -0.00717233 0.587697 3.5508 -0.987058 1533 2 H 20.173 1.05618 21.0501 -0.00542289 -0.00509709 -0.00189278 -1.99003 4.90115 0.810827 1534 1 O 17.8828 16.9256 20.6018 -0.000241882 0.00459934 -0.00493607 2.34038 -0.824008 8.28098 1535 2 H 18.1508 16.3919 21.4035 -0.0078351 0.000709735 -0.00472543 -1.17339 -2.12988 -0.608095 1536 2 H 17.8456 16.3283 19.8009 -0.0236274 0.00195139 -0.00211293 -4.77907 2.87831 0.22756 ITEM: TIMESTEP 50067 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0446173 24.879 -0.0446173 24.879 -0.0446173 24.879 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2816 23.1155 20.9856 0.00225819 -0.00155733 0.00377288 8.69824 3.64284 -1.22758 2 2 H 18.1602 23.417 20.6159 0.00733925 0.00430819 0.0200336 1.2497 -2.63454 1.31405 3 2 H 17.4046 22.8095 21.9294 -0.00979666 -0.0184845 0.000104056 -2.21416 5.29638 0.807864 4 1 O 2.20842 19.1748 19.4227 0.000439797 0.00190691 -0.0026145 -5.56687 -11.0859 -0.509402 5 2 H 2.05153 19.4395 18.4714 -0.00782169 0.00473569 -0.000709903 7.55136 4.97322 0.432546 6 2 H 2.02401 19.9548 20.0204 0.00199927 -0.000720786 0.00166228 4.85939 -1.32132 2.30756 7 1 O 4.19426 3.01042 0.948049 -0.000214692 -0.00551813 0.00328985 1.54846 3.74411 1.18386 8 2 H 3.76452 2.43235 1.64138 -0.000188079 0.0167888 0.0222799 1.5902 -3.41688 -5.00293 9 2 H 3.48652 3.47434 0.415658 -0.000285954 -0.0124822 -0.00309849 -0.757869 -1.41431 0.137954 10 1 O 6.77563 23.0582 24.84 -0.000646373 -0.000961338 -0.00682943 2.64644 18.8558 -3.27457 11 2 H 7.16179 22.2972 0.437293 -0.0121372 -0.00398343 -0.00233282 -7.81369 -6.61246 -6.42199 12 2 H 7.44763 23.381 24.1738 0.0176815 0.00866911 0.0159428 -1.41105 -6.7447 -2.23738 13 1 O 7.52716 2.57676 4.35212 -0.00546505 0.00128593 -0.000560789 4.54526 -6.75884 -1.07287 14 2 H 8.43264 2.27655 4.05291 0.00562861 0.00562699 0.0279184 -2.02808 -1.266 1.37511 15 2 H 7.23837 2.03146 5.13875 -0.024732 0.0043752 -0.00521509 -0.534288 0.321888 -1.05582 16 1 O 17.673 15.0414 22.8446 0.00736378 0.000167212 -0.00414799 1.52492 -3.1893 -5.9202 17 2 H 18.4811 14.611 23.2461 0.0156746 0.00276872 -0.0175204 -0.314483 1.99489 1.3314 18 2 H 17.395 14.5334 22.0296 -0.00435564 -0.000657364 8.53364e-05 2.19218 -2.47405 0.764862 19 1 O 14.1841 22.5856 23.0013 -0.00584489 -0.00263924 -0.00622113 6.16897 -6.84986 -0.680843 20 2 H 14.6268 21.854 23.5192 0.000144948 -0.010416 -0.0219152 0.527703 -1.13887 -2.71451 21 2 H 14.0559 22.2928 22.054 -0.0151976 0.0118435 -0.009657 -2.3881 1.29787 0.562577 22 1 O 16.5899 1.83611 22.2078 -0.000275638 0.00707945 -0.00508404 11.49 2.99563 0.992145 23 2 H 16.3359 2.4474 21.4585 -0.0092919 0.0179174 0.0065104 -2.39637 -3.64404 -0.960878 24 2 H 17.5809 1.70439 22.209 -0.000243874 0.00559259 -0.01993 0.193023 0.0756085 -4.49641 25 1 O 1.16737 3.74495 0.148212 -0.00142534 0.00578165 0.00179183 4.87856 -4.72469 -0.828731 26 2 H 0.712816 3.23992 24.3384 -0.00173395 0.0066083 0.00111035 -6.86223 2.14295 2.69445 27 2 H 1.30925 4.69235 24.7858 -0.00172579 0.00642959 0.00301071 -1.44587 0.384993 1.28212 28 1 O 6.27034 14.0212 3.85281 -0.000482975 -0.00169636 -0.00642365 -5.40578 -8.62106 -8.37523 29 2 H 6.92183 14.061 3.0955 -0.00143368 0.00360768 -0.00726096 1.58222 -2.16804 1.10845 30 2 H 5.56059 14.7124 3.71844 0.00895751 0.0111327 0.00846313 8.74281 8.10545 4.48394 31 1 O 8.88802 1.1014 21.6015 0.006528 -0.00646396 -0.00122197 -6.04389 2.57727 -8.99826 32 2 H 9.048 1.21345 20.621 -0.0151662 -0.0362501 -0.00836546 0.842114 -5.78693 2.39728 33 2 H 7.94691 1.36075 21.8174 0.00885194 -0.00700603 0.0106234 -0.310757 1.24791 -3.09865 34 1 O 7.90079 8.82458 6.19816 -0.0054424 0.00279206 -0.00146507 -1.0776 -8.3802 -0.788687 35 2 H 8.53064 9.5324 5.87905 -0.00448428 0.00138941 -0.00338587 3.40541 -2.14246 3.20951 36 2 H 7.37461 9.17191 6.97407 0.00261581 0.00171667 0.00477554 -1.85178 0.0657757 -1.82366 37 1 O 7.56199 9.00237 23.966 0.0063081 -0.0052394 0.00647751 -0.988584 -4.34401 -5.37835 38 2 H 7.18098 8.72977 24.8493 0.0103534 -0.01783 0.00461192 -2.61217 6.57183 0.20574 39 2 H 8.55418 8.88023 23.9791 0.00817834 0.00803797 0.00495051 -0.0738316 3.71911 5.52335 40 1 O 17.2369 0.422987 15.4996 -0.00249735 -0.00219915 0.00231543 -6.52912 -0.199772 -0.852863 41 2 H 17.5241 0.199042 14.5685 -0.00604153 -0.0250532 0.00648572 0.248092 -1.01108 1.79618 42 2 H 18.0239 0.367561 16.1136 -0.00218395 0.00201554 0.00265181 -0.453763 3.99328 0.324272 43 1 O 19.9158 1.85128 2.9216 0.00507571 0.000648703 0.00195327 -1.59987 -8.35868 -2.05957 44 2 H 19.2243 2.16577 2.27165 0.00445464 -0.00607796 -0.000989098 -6.03792 -0.445444 6.40677 45 2 H 19.8027 0.870638 3.08003 -0.00507657 0.00529767 0.0248345 0.689726 1.25479 1.73539 46 1 O 23.7615 1.02694 6.16275 -0.00401751 -0.00442319 0.00834997 -0.0322994 2.657 -6.1038 47 2 H 24.0326 0.833017 5.22019 0.0030166 -0.0252613 0.0144249 -7.86464 -2.78015 -0.724394 48 2 H 22.9554 1.61831 6.16266 -0.000385729 0.00092752 -0.0106404 1.33046 0.37806 3.81401 49 1 O 22.2961 8.85358 12.4149 0.0032296 0.0038728 -0.00167708 8.97976 6.42344 6.75036 50 2 H 22.2414 7.85874 12.4977 0.00485674 0.00362452 -0.000876446 1.64272 -0.449822 -9.09073 51 2 H 21.4899 9.26786 12.8368 0.0109021 0.00376326 0.0136577 -2.95611 -4.7961 -2.8376 52 1 O 2.48958 4.13541 22.1193 0.00182508 0.00287194 0.00330564 4.50087 -3.11989 -0.979922 53 2 H 1.73656 3.51709 22.3434 -0.00968314 0.0132631 -0.00569089 1.06374 0.29021 0.542471 54 2 H 2.91811 3.84268 21.2648 -0.00365807 0.00765572 -0.00133981 -0.796032 1.48691 -0.992303 55 1 O 5.27826 9.27663 4.10541 0.00365885 0.00395235 9.11301e-05 -1.91473 1.23525 10.4699 56 2 H 6.17541 9.66353 4.31744 0.000180332 0.0123581 0.000494068 -1.27574 3.26543 -1.1166 57 2 H 5.05294 9.46203 3.14917 0.00226344 0.00190848 -0.000208748 -2.93566 -0.19858 1.26323 58 1 O 11.3216 10.4364 8.4463 0.000396868 -0.00447484 -0.00823025 5.72291 4.11308 8.43396 59 2 H 11.3377 10.2808 9.43377 -0.0153658 0.0171384 -0.00431397 -1.33261 -6.74196 -2.31143 60 2 H 10.5206 9.98697 8.05121 -0.00153499 -0.000735932 -0.00912919 2.9026 1.18327 -5.60321 61 1 O 6.30971 13.9306 20.2444 -8.2998e-05 0.00190518 -0.00168219 6.84427 7.20337 2.71871 62 2 H 6.46779 13.9686 21.2309 -0.0107235 0.0232816 -0.000579877 -2.88114 0.0176787 -0.655849 63 2 H 6.95603 13.2917 19.8277 0.0100632 -0.000980123 0.0179575 -5.01579 -5.38309 3.51198 64 1 O 19.8126 23.979 3.32402 -0.00213973 0.00469467 3.03586e-05 6.33407 9.0002 5.33086 65 2 H 19.891 23.8242 4.30863 -0.0110981 -0.00229914 -0.000130905 -1.85059 2.00242 0.445663 66 2 H 19.0621 23.4285 2.95892 0.00377263 0.00388318 -0.0115123 -0.27716 2.40352 0.0133612 67 1 O 20.8852 8.48069 0.0927298 0.00139855 0.0025455 -5.70924e-05 -8.46583 -2.82903 -8.88363 68 2 H 21.1194 8.8543 0.990012 0.0288914 -0.00517026 -0.0038028 3.27303 -3.35931 -2.43472 69 2 H 19.9405 8.15363 0.10417 0.0068195 -0.0127554 0.03091 0.96822 4.42162 -0.820545 70 1 O 4.5205 5.28935 2.70025 0.000951697 0.00223518 0.00239636 -3.11464 6.79741 -8.18703 71 2 H 3.90062 6.05388 2.52481 0.00505795 0.00399862 -0.00570028 -1.92699 -1.48655 -1.68911 72 2 H 4.45338 4.62783 1.95363 0.0151912 0.00637435 -0.00285423 0.453925 -2.03587 2.38058 73 1 O 24.0598 8.84436 2.54077 0.00291459 -0.000562755 0.00561303 -14.279 -3.71791 2.34296 74 2 H 24.1957 7.85488 2.58548 -0.00210783 -0.000845871 0.0195899 6.22955 1.39867 3.0594 75 2 H 24.2154 9.24326 3.44422 0.0140604 0.0126388 -0.00191647 2.89573 3.78984 -3.21091 76 1 O 10.3771 14.2393 13.8107 0.00533269 -0.00187302 -0.00118448 2.80396 7.23829 -4.37361 77 2 H 9.85369 14.3815 12.9708 0.01332 0.003467 -0.00553403 -2.48262 -1.99118 1.26262 78 2 H 9.97497 14.7796 14.5495 0.00914087 0.00791724 -0.00595668 -0.674722 -2.94947 1.34452 79 1 O 17.2059 10.0264 6.15633 -0.00128604 0.00127482 -0.00536995 -1.83963 -6.43 11.7401 80 2 H 17.0257 10.2433 7.11549 0.0176768 0.0019106 -0.0017561 9.06163 1.86024 1.02762 81 2 H 17.4648 9.06411 6.07531 0.00719328 0.00360384 -0.00865548 0.86546 0.132249 -0.150639 82 1 O 9.85424 14.2333 23.8275 0.00532238 0.00668038 -0.002232 1.16837 3.36763 -3.69056 83 2 H 9.44675 14.4844 22.9497 -0.000865639 -0.00850428 -0.00396964 2.00476 2.59834 0.276431 84 2 H 10.1607 15.0588 24.301 -0.0077168 0.0165753 -0.0105516 0.906486 -2.11854 1.62006 85 1 O 9.82223 10.7095 5.96049 0.00146806 -0.00168304 0.00270874 -2.64662 3.22486 -1.74015 86 2 H 10.6688 10.5307 5.45957 -0.00856834 -0.0146835 -0.0100503 -0.485963 -3.66791 2.77465 87 2 H 9.31986 11.4489 5.51267 0.0102281 0.0121018 0.0151526 5.38983 0.875312 -3.00429 88 1 O 17.4994 2.32892 1.66044 -0.00205839 -0.000672966 0.0036401 -0.994774 9.02552 -10.4058 89 2 H 16.8042 3.04737 1.65862 0.000504885 0.0020795 -0.0169229 -1.8695 -2.61318 1.02266 90 2 H 17.0605 1.44007 1.53085 -0.00195345 0.000506535 -0.00665171 3.62517 -2.04865 6.69159 91 1 O 21.242 9.27034 2.55616 -0.00417817 -0.00445735 0.00197358 4.46154 9.14395 12.9886 92 2 H 22.2371 9.22738 2.64168 -0.00420504 -0.00672999 0.00374983 0.381496 -1.99449 -1.63792 93 2 H 20.8271 8.56987 3.13648 -0.0076967 0.0107062 0.0181979 0.326145 -2.68648 -5.15729 94 1 O 7.4921 11.5571 19.7051 -0.00771528 0.00403157 0.00608999 1.4211 3.51815 -5.40461 95 2 H 6.86637 11.1535 20.3723 -0.00836275 -0.00926081 -0.00222391 3.84442 -1.12555 1.50648 96 2 H 7.07763 11.5223 18.796 -0.00138948 0.00961388 0.00273906 -2.03127 -2.84124 0.939942 97 1 O 0.695151 17.1371 20.4492 -0.00445978 0.000802518 -0.000326079 5.49589 -8.63856 0.351171 98 2 H 24.6757 17.2019 20.1236 -0.0048032 0.00510104 0.000852489 0.705088 4.26755 0.0300962 99 2 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23.5977 8.99098 20.1629 0.00787557 0.00279464 0.00397249 10.4671 0.963179 7.84743 1466 2 H 22.9558 9.28406 20.8712 -0.000685456 -0.00314348 -0.00104744 -6.40173 -5.17259 -4.17813 1467 2 H 24.0011 8.11346 20.4213 -0.00167356 -0.00384477 -0.0028455 -1.49147 -1.39224 -2.69961 1468 1 O 3.58624 0.471486 2.32567 0.000329043 0.00391553 0.00351149 -16.3797 7.36374 4.32232 1469 2 H 3.0568 0.40121 3.17083 -0.00776112 -0.00298916 -0.00185287 2.07026 3.49625 2.08616 1470 2 H 4.46041 -2.57081e-05 2.43987 -0.00463219 -0.00545225 0.00468322 -3.06152 -3.71291 -3.68087 1471 1 O 21.5846 23.3451 13.1113 0.002293 0.00515572 0.00689674 -0.0521134 -8.19698 5.28775 1472 2 H 22.2912 23.5446 12.4327 -0.000863629 0.0149709 0.00618547 -4.36856 3.88255 -2.56422 1473 2 H 21.9559 23.4828 14.0293 0.00289383 0.00479311 0.00695142 2.08573 4.94354 -1.3127 1474 1 O 10.9105 17.2967 4.78219 -0.00187414 -0.000775749 0.00561396 8.68842 -1.13506 3.08179 1475 2 H 11.4565 16.5123 5.0758 0.0026694 -0.00138978 -0.00369571 -4.74804 -3.17221 0.935587 1476 2 H 9.97395 17 4.59676 -0.004626 -0.00075744 0.0182292 0.158802 4.79177 -3.55294 1477 1 O 9.22648 16.3418 21.813 -0.00542801 0.00069695 0.00593078 -3.45003 2.3781 -2.00589 1478 2 H 10.0736 16.6852 21.408 -0.011779 0.0248658 0.0125473 0.0153345 -3.449 1.2346 1479 2 H 8.49219 16.3844 21.1358 -0.00919811 0.0113048 0.0103467 0.387639 -2.49902 -0.45949 1480 1 O 11.6642 9.26685 22.0343 -0.00383929 -0.00174248 -0.000615615 2.77344 8.34768 -1.88248 1481 2 H 10.9647 9.71696 21.4796 0.00697305 -0.00422422 -0.0166972 -2.29549 -0.3637 3.89702 1482 2 H 12.1089 9.94226 22.6222 -0.0170283 0.000727861 0.00687232 -4.3959 -0.562235 3.65185 1483 1 O 10.1256 8.64326 24.2441 -0.00137491 -0.00599355 -0.00930698 -0.130448 -1.17537 -5.38348 1484 2 H 10.6692 8.62001 0.159217 -0.00525055 -0.0087678 -0.00660713 -0.506478 -0.755815 -0.0956099 1485 2 H 10.728 8.79503 23.4607 0.00212483 -0.00023704 -0.00578485 0.464952 -0.159259 0.158297 1486 1 O 20.9478 22.0406 21.737 0.00366731 0.00162365 0.00285169 -9.49372 -6.00864 -9.25476 1487 2 H 20.3339 21.4275 22.2339 0.00257811 -0.00383389 -0.00479165 3.39618 -5.06452 -1.82857 1488 2 H 20.5387 22.2803 20.8568 0.00731231 0.00749828 0.0025001 -1.53758 -2.38602 -0.585891 1489 1 O 4.1317 21.5863 18.9469 0.0040646 -0.00186531 -0.000704467 -0.174132 -8.30448 3.86828 1490 2 H 4.32964 20.7427 18.4483 -0.0294799 -0.0137499 0.00564131 -1.51147 3.19864 -0.375239 1491 2 H 4.2388 21.4265 19.928 -0.00493412 0.000626591 0.000910448 -0.430767 -0.516704 0.0921296 1492 1 O 1.9041 24.7393 0.336161 0.00205841 -0.00222543 0.00608393 -4.76008 -0.548746 -1.02789 1493 2 H 2.42847 0.0725874 1.14769 0.0136268 0.0100021 -0.00501815 3.75285 1.86479 -4.46763 1494 2 H 1.02109 0.284387 0.347801 0.00526921 0.00427945 0.00748808 -2.94619 -5.42209 6.1224 1495 1 O 12.267 16.5656 15.6782 -0.00492639 0.00545506 -0.000635386 -0.0484334 -4.69356 -1.77742 1496 2 H 12.1437 16.9191 14.7512 0.00335464 0.00652202 -0.0015686 1.01936 3.65569 1.42118 1497 2 H 12.7258 17.2543 16.2392 0.0200996 -0.00769779 -0.00451439 -5.43034 -3.50276 4.79296 1498 1 O 3.7763 16.7871 18.6622 -0.000500752 -0.000409225 0.00634242 4.99094 14.1491 -12.9648 1499 2 H 3.29551 17.6365 18.8789 0.00741779 0.00559201 0.00143768 0.949189 -0.116293 3.26805 1500 2 H 4.60935 16.9969 18.1507 -0.00723213 -0.0124227 -0.00995645 -3.4996 1.99531 -4.46825 1501 1 O 10.8482 4.443 16.0712 -0.00132715 0.00329775 0.00167574 4.04526 -0.596888 -12.4652 1502 2 H 10.3104 3.8009 16.6171 0.011826 -0.0061333 0.00398198 -1.7519 8.3478 5.93745 1503 2 H 10.2328 5.03466 15.5507 -0.0138507 -0.00379533 0.00797434 2.61284 7.08373 5.64318 1504 1 O 9.61155 18.6011 19.1896 -0.00234414 -0.000724361 0.00363896 -2.73179 -2.38105 6.02824 1505 2 H 10.4525 18.0618 19.2263 0.00782012 0.0135937 -0.0129629 -0.0485285 2.64551 0.866352 1506 2 H 8.82237 17.9875 19.1772 0.00889354 -0.01511 -0.0170273 1.29513 0.942306 -1.02982 1507 1 O 18.0745 8.51808 0.111374 -0.00471219 -0.00240558 0.000869116 2.49729 0.226815 -4.49014 1508 2 H 17.2277 7.98676 0.126533 -0.0275924 0.0334109 -0.0048387 5.84148 -0.668527 2.20166 1509 2 H 18.1696 8.96814 24.1473 0.0147785 0.00285881 0.00535562 -5.85314 3.39375 1.92886 1510 1 O 20.0382 14.182 24.0149 0.00385081 -0.00424403 -0.0042615 0.496643 -3.92165 -8.06506 1511 2 H 20.6585 13.5185 24.4326 -0.00660885 -0.019795 -0.0128517 -1.53721 3.55343 5.44612 1512 2 H 20.5394 14.7329 23.348 0.00763822 -0.0186244 -0.0136447 1.68538 1.73375 3.45882 1513 1 O 23.2978 23.8393 15.3454 -0.00403721 0.00614562 -0.00542347 -2.60574 -2.22226 3.65953 1514 2 H 23.891 24.6364 15.2342 -0.018336 0.0199241 0.0152358 -4.77747 0.96807 1.17955 1515 2 H 23.009 23.7695 16.3 0.00264223 -0.0277267 -0.00564562 -0.292868 0.235474 -2.76753 1516 1 O 12.0243 21.2429 20.8882 -0.00764316 0.00114571 0.00399713 5.5194 -3.01774 -3.5182 1517 2 H 12.6804 20.4926 20.8098 -0.0314088 -0.0194253 -0.00114517 1.49014 4.28999 -2.60427 1518 2 H 12.0285 21.7788 20.0442 0.0211781 0.016473 0.0136549 4.10761 1.78507 4.33857 1519 1 O 24.0615 0.384366 3.55476 0.00683367 0.00643164 -0.00742472 8.24992 -0.783755 5.59204 1520 2 H 23.5142 1.03973 3.03467 -0.0154451 -0.000809331 0.00651154 -2.4599 -4.36326 1.45779 1521 2 H 23.9429 24.3937 3.168 0.00974262 0.00473013 -0.00486255 0.149796 -2.12749 5.44203 1522 1 O 11.2286 16.8164 0.518857 -0.00176648 -0.00590726 -0.000108212 2.91726 -0.393165 -2.17912 1523 2 H 10.6033 17.3463 1.09139 0.0163708 -0.00811778 0.0221043 1.59985 -4.55089 2.14992 1524 2 H 12.0608 17.346 0.35561 0.00654858 -0.0179379 0.00185603 -1.0403 0.627053 -1.17971 1525 1 O 1.91475 22.8252 18.2892 -0.00310636 0.00851576 0.00229828 -11.6927 2.8775 -0.444162 1526 2 H 1.90568 23.7053 18.7634 0.00190877 0.00375028 0.0117067 0.65365 -0.187219 0.0349173 1527 2 H 2.73973 22.3196 18.5409 -0.0168446 -0.00838249 0.0143127 -1.07585 0.332315 -4.45721 1528 1 O 19.5939 16.1384 1.08829 0.00540635 -0.0085085 0.00323636 3.03498 2.93645 -10.8998 1529 2 H 19.9271 15.5254 1.80433 0.00738217 -0.0138434 -0.00191888 0.238061 7.41738 5.30269 1530 2 H 19.4917 15.6288 0.234254 0.0255225 0.00287876 -0.00625608 1.04752 -6.73375 5.0855 1531 1 O 19.9272 0.925746 22.0088 0.00471963 0.00422237 0.00235449 -8.69818 3.3064 0.0886718 1532 2 H 20.5555 0.267118 22.4222 -0.00950651 -0.0159368 -0.00754961 1.45019 4.15167 -0.820977 1533 2 H 20.1654 1.05469 21.0464 -0.00615613 -0.00304067 -0.00154828 -1.5352 5.01285 0.851411 1534 1 O 17.8813 16.9292 20.5951 -0.000188767 0.00456661 -0.00472552 1.72635 -1.77681 7.92413 1535 2 H 18.1415 16.3912 21.3966 -0.0082744 -0.000139562 -0.00498622 -0.932545 -1.96271 -0.642026 1536 2 H 17.8197 16.3299 19.7972 -0.0254939 0.00322055 -0.0020132 -4.18154 3.23353 0.255715 ITEM: TIMESTEP 50068 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0416877 24.8761 -0.0416877 24.8761 -0.0416877 24.8761 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2828 23.1114 20.9873 0.00247666 -0.00146038 0.00373858 7.95855 3.8051 -1.47802 2 2 H 18.1664 23.4182 20.6342 0.00779531 0.00325075 0.0204903 0.937314 -2.46584 0.858577 3 2 H 17.3932 22.7896 21.9274 -0.0106694 -0.016173 0.000502907 -1.97669 5.86516 1.11352 4 1 O 2.21119 19.175 19.4184 0.000299863 0.00161615 -0.0026206 -5.14322 -11.1898 0.100721 5 2 H 2.04771 19.4436 18.4694 -0.00468553 0.00679592 -0.000541457 7.56841 4.94574 0.37995 6 2 H 2.02946 19.952 20.0207 0.00392573 -0.00129754 0.00260579 4.41888 -1.45631 2.23567 7 1 O 4.19599 3.00716 0.95405 -0.000167895 -0.00541088 0.00331863 2.03469 4.57751 0.945083 8 2 H 3.76669 2.45077 1.66515 0.000409742 0.0152477 0.0202072 1.29016 -4.03069 -5.01335 9 2 H 3.48818 3.46367 0.415409 -0.000585551 -0.0130491 -0.00303093 -0.685097 -1.29993 0.191774 10 1 O 6.77635 23.055 24.8302 -0.000582404 -0.000475149 -0.00689676 2.25935 18.3432 -1.72406 11 2 H 7.14926 22.2896 0.436444 -0.015272 -0.00672674 -0.0051905 -7.27193 -6.59835 -7.34215 12 2 H 7.46619 23.3857 24.1865 0.0171038 0.00580556 0.0148807 -1.39637 -7.06289 -2.9015 13 1 O 7.52291 2.58027 4.35344 -0.00534164 0.00109594 -0.000586341 5.01088 -7.79739 -0.86876 14 2 H 8.43879 2.28429 4.08308 0.00474055 0.00509789 0.0283228 -2.25805 -1.2908 0.534673 15 2 H 7.21475 2.03834 5.13503 -0.0248194 0.00447891 -0.00562706 0.147697 0.171698 -0.921722 16 1 O 17.6792 15.0409 22.8379 0.00740589 8.92935e-05 -0.00430493 1.53335 -2.77264 -5.98993 17 2 H 18.4953 14.6136 23.2263 0.0155186 0.00357937 -0.0169047 -0.458598 1.90673 1.6587 18 2 H 17.39 14.5317 22.0276 -0.00343963 -0.00172704 0.00041842 2.2269 -2.67838 0.839707 19 1 O 14.1779 22.5805 22.9925 -0.00567323 -0.00281979 -0.00624257 7.08608 -6.89895 -0.822755 20 2 H 14.6266 21.8411 23.4941 0.000223389 -0.0108861 -0.0229632 -0.150003 -1.11144 -2.30421 21 2 H 14.0398 22.3026 22.0422 -0.0162003 0.0122943 -0.00936569 -2.4216 0.857589 0.854195 22 1 O 16.5888 1.84571 22.2004 2.6553e-05 0.00715283 -0.00505892 11.624 2.46018 1.03983 23 2 H 16.3252 2.46691 21.4627 -0.0102797 0.0164188 0.00610907 -2.3498 -3.60038 -0.981563 24 2 H 17.5795 1.71252 22.1858 -0.000195893 0.00569503 -0.0217376 0.0384716 0.410175 -4.18471 25 1 O 1.16865 3.7527 0.152877 -0.00130385 0.0056585 0.00177183 4.44246 -4.81894 -0.739628 26 2 H 0.712409 3.24913 24.3373 -0.00455013 0.00747663 0.00223557 -6.70278 2.03122 2.72493 27 2 H 1.30984 4.70068 24.7861 -0.00229619 0.00657451 0.00352169 -1.29975 0.304287 1.17541 28 1 O 6.27123 14.019 3.84829 -0.000621932 -0.00189351 -0.00663529 -5.20943 -6.41759 -7.66772 29 2 H 6.92202 14.0637 3.09066 -0.000828949 0.00256954 -0.0068582 1.33312 -2.83832 0.841919 30 2 H 5.57298 14.7247 3.72988 0.0125608 0.0142184 0.0102346 8.60403 6.7447 4.03885 31 1 O 8.8953 1.09763 21.598 0.00635818 -0.00641891 -0.00146121 -7.08509 1.0095 -9.2687 32 2 H 9.0338 1.17863 20.6112 -0.0146428 -0.0384427 -0.0072532 1.70037 -4.72618 2.97279 33 2 H 7.95675 1.3566 21.8251 0.00872393 -0.00633935 0.00926923 -0.318195 1.97361 -3.43973 34 1 O 7.8964 8.82811 6.19815 -0.00546761 0.00256856 -0.00148482 -0.730806 -8.77153 -0.689643 35 2 H 8.52777 9.53402 5.87787 -0.0031008 0.000512836 -0.00206736 3.26589 -2.08249 3.14734 36 2 H 7.37803 9.1744 6.97975 0.0018405 0.00170412 0.00404712 -1.88702 -0.128636 -1.69225 37 1 O 7.56942 8.99788 23.9697 0.00628794 -0.00532812 0.00633656 -0.691401 -2.3258 -5.54201 38 2 H 7.19202 8.71417 24.851 0.00917117 -0.0150949 0.0047073 -3.09758 6.62953 0.247359 39 2 H 8.56325 8.88987 23.9825 0.00809782 0.00938153 0.00723426 -0.325421 2.74263 5.47214 40 1 O 17.2331 0.423605 15.5012 -0.00266992 -0.00221168 0.00229762 -6.61238 -0.710308 -0.560074 41 2 H 17.5169 0.176651 14.5749 -0.00592543 -0.0253256 0.00721549 0.319574 -0.266766 1.71065 42 2 H 18.0203 0.373238 16.1154 -0.00235321 0.00361754 0.00273886 -0.358658 3.72187 0.0914728 43 1 O 19.9191 1.8543 2.92576 0.005013 0.000430148 0.00190222 -3.30686 -8.36798 -1.88621 44 2 H 19.2259 2.16201 2.27438 0.00195921 -0.00617904 0.0016791 -5.99039 -0.0331293 6.44905 45 2 H 19.7961 0.878911 3.10742 -0.00463484 0.0057932 0.0254137 1.44538 1.1252 1.02065 46 1 O 23.7548 1.02523 6.17249 -0.00402039 -0.00435652 0.00817602 -0.10013 2.53816 -7.38123 47 2 H 24.0313 0.809902 5.23615 -0.000228224 -0.0262909 0.0140972 -7.77202 -2.14547 -0.874473 48 2 H 22.9528 1.62185 6.15428 0.000110582 0.00108335 -0.00903299 1.06113 0.371416 3.94483 49 1 O 22.2971 8.85838 12.4133 0.00346775 0.00404177 -0.00149912 9.16055 6.41299 6.89412 50 2 H 22.2443 7.86334 12.4949 0.00548843 0.00345373 -0.00460913 1.39386 -0.377974 -8.89088 51 2 H 21.4981 9.27137 12.8498 0.00959444 0.00175817 0.0124369 -3.35899 -4.86894 -3.06268 52 1 O 2.4938 4.14019 22.1203 0.00193785 0.00279556 0.00326567 4.08201 -2.78376 -2.14879 53 2 H 1.72961 3.53251 22.3355 -0.0092336 0.0133879 -0.00540963 1.11534 0.292825 0.820398 54 2 H 2.91652 3.85266 21.2612 -0.00393942 0.00817441 -0.00169189 -0.554399 1.00144 -0.702018 55 1 O 5.28357 9.28133 4.10759 0.00360654 0.00399143 0.000362789 -2.1652 1.66671 10.3013 56 2 H 6.1768 9.67722 4.31961 -0.000327958 0.0136333 -4.26202e-06 -1.17328 2.86114 -1.28487 57 2 H 5.05633 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-0.00215896 -4.48569 9.34832 12.2005 1445 2 H 2.76144 16.6055 1.0844 0.0277837 0.0103161 -0.0158787 2.83618 -0.701663 -1.96159 1446 2 H 3.86968 15.6494 1.80759 0.0149412 -0.00539751 -0.016139 -0.135034 -2.42287 -0.992435 1447 1 O 6.06134 19.0174 24.4458 0.00375651 9.38527e-05 0.00407972 -10.7418 -3.40553 -9.04917 1448 2 H 5.27342 19.1446 23.8437 0.0037152 -0.00550519 0.00257376 2.66328 -2.89246 -5.39497 1449 2 H 6.77197 18.5076 23.9614 -0.00275819 -0.0194627 0.0146151 3.72692 2.95853 5.19275 1450 1 O 9.7636 17.4494 11.8398 0.0022447 -0.00327275 0.00533584 -5.79588 -2.37057 2.66211 1451 2 H 9.30153 17.1617 12.6784 0.0174601 -0.0197585 0.00836502 -2.24828 4.30588 -0.795336 1452 2 H 9.11287 17.9225 11.2463 -0.00716798 0.0141749 0.0291756 4.08866 1.72504 0.655148 1453 1 O 6.68734 8.72721 1.66018 0.00102014 0.0100527 -0.00140701 1.96081 -2.90709 -5.28808 1454 2 H 6.82808 7.95323 2.27717 0.00387862 -0.000435695 -0.0148146 -1.0219 3.06115 2.8597 1455 2 H 7.48197 9.3327 1.69851 0.0098968 -0.000668596 -0.00964382 -3.18978 3.08735 0.654414 1456 1 O 16.6548 13.8893 20.477 -0.00356652 -0.00489764 0.00106359 -10.0763 0.640628 -6.99266 1457 2 H 16.5718 13.0322 19.969 0.0037282 -0.00912411 0.00658369 5.04869 -3.76762 5.5184 1458 2 H 15.7931 14.0839 20.9451 -0.00649039 -0.00744346 -0.00276837 -0.843738 -4.15897 0.801765 1459 1 O 20.7884 14.0456 16.6487 0.00145413 -0.00438653 -0.00194524 -2.66267 12.43 8.0171 1460 2 H 20.3167 13.9999 17.5291 -0.00551448 -0.00488126 -0.00543242 4.93555 -7.95298 2.62705 1461 2 H 21.7197 14.3819 16.7867 0.000261644 -0.00339844 0.00539819 0.184112 0.336431 -1.63971 1462 1 O 13.9513 8.69963 1.66486 -0.0017366 0.000475609 -0.00421623 -4.68013 5.37969 -14.7167 1463 2 H 14.1882 9.38129 2.35676 0.00181498 -0.00362623 -0.00106124 0.594824 -1.3747 0.34419 1464 2 H 14.73 8.56091 1.05337 -0.00714685 0.00957615 -0.0135889 2.27641 -5.68752 4.48508 1465 1 O 23.6031 8.99459 20.1652 0.00813875 0.00281878 0.00418753 9.48568 0.821665 8.50894 1466 2 H 22.9513 9.28058 20.8673 -0.0032835 -0.00522509 -0.00285427 -6.11381 -4.85156 -4.5251 1467 2 H 23.9964 8.11034 20.416 -0.00226467 -0.00438771 -0.00403021 -1.35401 -1.21816 -3.00402 1468 1 O 3.58843 0.478306 2.33161 -9.64321e-05 0.00410415 0.0036227 -16.1627 6.97397 4.10535 1469 2 H 3.05167 0.401771 3.17159 -0.00689602 -0.00153016 -0.000948481 2.10821 3.53684 2.27344 1470 2 H 4.45701 -0.00332945 2.44613 -0.00588318 -0.0068982 0.00316288 -2.95893 -3.24571 -3.65008 1471 1 O 21.5848 23.3475 13.1181 0.00229613 0.00494239 0.00703416 0.24107 -8.22854 5.06871 1472 2 H 22.2871 23.5578 12.4383 -0.00273115 0.0165648 0.00511799 -4.62736 3.77562 -2.58706 1473 2 H 21.957 23.486 14.0356 0.00375219 0.00685426 0.00640382 2.04558 4.97978 -1.33507 1474 1 O 10.9091 17.2948 4.78964 -0.00165098 -0.000803625 0.00570011 8.41737 -0.979596 3.38241 1475 2 H 11.4585 16.5093 5.07402 0.000720633 -0.00270621 -0.00331322 -4.64416 -3.168 0.912228 1476 2 H 9.96993 16.9992 4.61609 -0.00455819 0.00120341 0.0166379 0.174286 4.65601 -4.13833 1477 1 O 9.22175 16.3416 21.8167 -0.00552628 0.000774355 0.00588994 -3.94562 3.52561 -1.2474 1478 2 H 10.0624 16.7083 21.4187 -0.0117068 0.0233293 0.0129898 0.348753 -3.98748 0.880319 1479 2 H 8.484 16.3942 21.144 -0.00897485 0.010198 0.0100547 0.700684 -2.84862 -0.961933 1480 1 O 11.6606 9.26596 22.0314 -0.00375874 -0.00153228 -0.000673824 3.46994 7.7642 -2.55513 1481 2 H 10.9716 9.7133 21.4616 0.00594885 -0.00431953 -0.0150363 -2.64842 -0.0896585 4.12797 1482 2 H 12.091 9.94345 22.6274 -0.0187782 0.000434075 0.00829501 -4.01112 -0.854132 3.19269 1483 1 O 10.1248 8.63814 24.2319 -0.00136594 -0.00602174 -0.00944248 0.846317 -0.848459 -4.77341 1484 2 H 10.6643 8.61198 0.155471 -0.00543922 -0.00907991 -0.00665167 -0.39525 -0.735714 -0.109827 1485 2 H 10.7306 8.79561 23.4523 0.00232919 -0.000376782 -0.0057273 0.516679 -0.513644 0.126959 1486 1 O 20.9493 22.0399 21.7376 0.00341225 0.00145789 0.00259409 -10.0906 -6.70237 -10.5066 1487 2 H 20.3354 21.4205 22.2264 0.00406791 -0.00594603 -0.00550918 3.77759 -5.10576 -1.62163 1488 2 H 20.5437 22.285 20.8572 0.00662098 0.00639591 0.00222399 -1.80311 -2.93516 -0.747731 1489 1 O 4.13771 21.5822 18.9447 0.0040278 -0.00208694 -0.000598478 -2.72926 -8.60205 4.25188 1490 2 H 4.30175 20.7276 18.4524 -0.0300039 -0.0123858 0.00546251 -0.972237 3.39223 -0.493963 1491 2 H 4.2357 21.4249 19.9272 -0.00499876 0.000435889 0.000941719 0.126155 -0.402897 0.0572668 1492 1 O 1.90857 24.7342 0.345072 0.00194563 -0.0022358 0.00605106 -3.90864 -0.195373 -1.61921 1493 2 H 2.44523 0.0858788 1.14439 0.0150502 0.0107068 -0.00685206 3.08582 1.51621 -4.36059 1494 2 H 1.02842 0.290394 0.359397 0.00406444 0.00206821 0.0100186 -2.86527 -5.23687 6.05839 1495 1 O 12.2621 16.57 15.6767 -0.00491402 0.00531791 -0.000681502 1.10249 -5.91386 -1.735 1496 2 H 12.1473 16.9254 14.7493 0.00365081 0.00806976 -0.000933941 0.402846 3.79181 1.63857 1497 2 H 12.7447 17.2448 16.2348 0.0176429 -0.0089374 -0.00248996 -6.43289 -2.45862 4.96631 1498 1 O 3.7779 16.7859 18.6669 -0.000366694 -3.902e-05 0.00598862 5.27124 14.1687 -14.2289 1499 2 H 3.30527 17.6409 18.8795 0.00780948 0.00553957 0.00283214 0.927644 -0.144074 3.44802 1500 2 H 4.60323 16.9838 18.1385 -0.00866113 -0.0115259 -0.0116825 -3.37486 2.34276 -3.83332 1501 1 O 10.8473 4.44816 16.0718 -0.00121388 0.00328622 0.00134847 4.64557 -0.357182 -12.5971 1502 2 H 10.3224 3.79852 16.6214 0.0109809 -0.00264028 0.00642924 -2.33607 8.48888 5.84717 1503 2 H 10.22 5.03407 15.5591 -0.012672 -0.000787925 0.0102561 3.08464 7.4102 5.33849 1504 1 O 9.60982 18.5989 19.1918 -0.00241507 -0.000785143 0.00378791 -2.64062 -2.25097 5.28198 1505 2 H 10.4608 18.0746 19.212 0.0077643 0.0146766 -0.0125484 -0.231165 2.55282 1.14842 1506 2 H 8.83238 17.9712 19.1584 0.00941099 -0.0146759 -0.0172955 1.18547 1.17004 -0.238765 1507 1 O 18.0684 8.51659 0.115078 -0.00464583 -0.00238267 0.000745258 2.68052 1.57745 -5.00006 1508 2 H 17.2002 8.02107 0.125041 -0.0251087 0.0328232 -0.00383083 6.16239 -2.20867 2.66058 1509 2 H 18.1818 8.97251 24.1503 0.0123648 0.00422441 0.00606518 -5.79546 3.18129 1.48215 1510 1 O 20.0402 14.1773 24.0078 0.00384853 -0.00435709 -0.00448149 -0.755684 -4.63115 -8.66358 1511 2 H 20.6496 13.4992 24.4181 -0.00708023 -0.0182203 -0.0105551 -0.724634 4.0599 5.63564 1512 2 H 20.5455 14.7141 23.3325 0.00840054 -0.0177745 -0.0121007 1.97669 2.38634 3.99879 1513 1 O 23.2912 23.8428 15.3394 -0.00410218 0.00609113 -0.00532117 -2.27319 -2.07856 4.28213 1514 2 H 23.869 24.6536 15.249 -0.0203618 0.020273 0.0156469 -4.95652 0.685244 0.779758 1515 2 H 23.0091 23.7391 16.2929 0.00251079 -0.0274463 -0.00675928 -0.344012 1.15357 -2.58992 1516 1 O 12.0168 21.2419 20.8902 -0.00749588 0.00108501 0.00389806 5.91023 -1.64873 -4.14514 1517 2 H 12.6492 20.4721 20.8061 -0.0307149 -0.0176494 -0.00223551 1.89588 4.29237 -2.64701 1518 2 H 12.0507 21.7934 20.057 0.022747 0.0170559 0.0154613 3.42163 1.00037 4.34511 1519 1 O 24.0657 0.393616 3.54949 0.00702774 0.00639857 -0.00727496 6.44072 -1.88622 6.02194 1520 2 H 23.4956 1.04069 3.04369 -0.0162688 -0.00256721 0.00709294 -1.48716 -4.1045 1.33423 1521 2 H 23.95 24.3952 3.16644 0.00979119 0.00385302 -0.00260985 0.070736 -2.10464 5.41745 1522 1 O 11.2272 16.8095 0.521518 -0.00168452 -0.00591759 -0.00013618 3.38881 -0.26759 0.0428402 1523 2 H 10.6205 17.3361 1.1166 0.016858 -0.00992656 0.0226904 0.724669 -4.152 0.643377 1524 2 H 12.0672 17.3271 0.360057 0.00600811 -0.0175167 0.00122816 -1.57251 1.42676 -1.84772 1525 1 O 1.91396 22.8313 18.2901 -0.00341475 0.00857513 0.00229718 -11.8214 1.47574 0.309989 1526 2 H 1.9102 23.7064 18.7736 0.00219893 0.00372102 0.0116042 0.741632 0.0410664 -0.544775 1527 2 H 2.72494 22.309 18.5528 -0.0170907 -0.00808218 0.0123359 -0.0863396 1.12607 -5.08623 1528 1 O 19.5976 16.1291 1.09405 0.00547416 -0.00842104 0.00294343 2.03245 3.93793 -11.5712 1529 2 H 19.9327 15.5123 1.80601 0.00752368 -0.0107051 0.000334679 0.433487 7.72105 5.55687 1530 2 H 19.5157 15.6295 0.231917 0.0259497 -1.45806e-05 -0.00416197 0.975531 -7.20939 5.01189 1531 1 O 19.93 0.932714 22.0089 0.00448143 0.00430748 0.00235264 -9.62036 3.10901 -0.281868 1532 2 H 20.5444 0.254899 22.4122 -0.00873896 -0.014128 -0.00786129 2.26073 4.58426 -0.670174 1533 2 H 20.1571 1.05536 21.043 -0.00670118 -0.000962513 -0.00118988 -1.08221 5.00322 0.877379 1534 1 O 17.8799 16.9327 20.5885 -0.000152313 0.00450927 -0.00452492 1.0653 -2.70798 7.51866 1535 2 H 18.1316 16.3897 21.3894 -0.00861302 -0.000919384 -0.00526076 -0.687358 -1.79402 -0.673704 1536 2 H 17.7921 16.3329 19.7935 -0.0270976 0.00462248 -0.00190061 -3.50938 3.51604 0.289464 ITEM: TIMESTEP 50069 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0386868 24.8731 -0.0386868 24.8731 -0.0386868 24.8731 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2842 23.1075 20.989 0.00267508 -0.00135759 0.00369859 7.15821 4.08774 -1.66438 2 2 H 18.1731 23.4183 20.6529 0.0081235 0.00226469 0.020752 0.632748 -2.28927 0.372907 3 2 H 17.3809 22.7722 21.9259 -0.011435 -0.013646 0.00102101 -1.69661 6.33216 1.3818 4 1 O 2.21388 19.1749 19.4141 0.000173125 0.00132608 -0.00261122 -4.55494 -11.0274 0.674811 5 2 H 2.0471 19.4498 18.4675 -0.00156554 0.00880288 -0.000378828 7.46927 4.71343 0.404307 6 2 H 2.0368 19.9486 20.0219 0.00565029 -0.00193772 0.00351731 3.88389 -1.62601 2.15203 7 1 O 4.19783 3.00408 0.960142 -0.000108687 -0.00528297 0.00334155 2.49664 5.3258 0.732248 8 2 H 3.76946 2.46759 1.68691 0.000884125 0.0134596 0.0181369 0.994662 -4.60518 -4.989 9 2 H 3.4896 3.4525 0.415309 -0.000848995 -0.0135674 -0.00294663 -0.583252 -1.17824 0.218693 10 1 O 6.77715 23.0522 24.8203 -0.000527236 -8.72976e-06 -0.0069261 1.97228 17.3335 -0.364164 11 2 H 7.13375 22.2791 0.432615 -0.0181816 -0.00938949 -0.00837707 -6.72396 -6.22032 -8.00225 12 2 H 7.48419 23.3873 24.1979 0.0165208 0.0028538 0.0135624 -1.43669 -7.16589 -3.47066 13 1 O 7.51881 2.58363 4.35479 -0.0052072 0.000880023 -0.000606345 5.38961 -8.7381 -0.647706 14 2 H 8.44402 2.29157 4.11352 0.00377564 0.00455964 0.0283704 -2.39729 -1.30953 -0.345795 15 2 H 7.19121 2.04535 5.13097 -0.0246275 0.0045147 -0.00597507 0.812043 -0.00563183 -0.746885 16 1 O 17.6853 15.0404 22.831 0.00744855 2.24677e-05 -0.00446338 1.56268 -2.33938 -6.02977 17 2 H 18.5093 14.6171 23.2071 0.0153084 0.0043512 -0.0161639 -0.57641 1.80658 1.93427 18 2 H 17.3858 14.5289 22.0259 -0.00251457 -0.00287062 0.000783584 2.23457 -2.82856 0.918931 19 1 O 14.1719 22.5752 22.9837 -0.00547807 -0.00299935 -0.00626876 7.96447 -6.7682 -1.03942 20 2 H 14.6262 21.8278 23.468 2.38721e-05 -0.0113425 -0.0238288 -0.811514 -1.07206 -1.83336 21 2 H 14.0227 22.3127 22.0307 -0.0172113 0.0125547 -0.00895548 -2.42609 0.379209 1.13533 22 1 O 16.588 1.85544 22.193 0.000330702 0.00721185 -0.00503367 11.633 1.89202 1.00521 23 2 H 16.3135 2.48498 21.4665 -0.0112443 0.0149437 0.00571006 -2.28259 -3.52943 -0.949417 24 2 H 17.5781 1.72087 22.1609 -0.000213252 0.00593384 -0.0233993 -0.121822 0.732278 -3.78995 25 1 O 1.17011 3.76039 0.157593 -0.00119544 0.00553331 0.00175346 3.87696 -4.8813 -0.705502 26 2 H 0.709287 3.25924 24.3372 -0.0072781 0.00829427 0.00338181 -6.43316 1.89728 2.79406 27 2 H 1.30995 4.70918 24.7869 -0.00279984 0.00668471 0.00398872 -1.12341 0.217321 1.06961 28 1 O 6.27202 14.0167 3.84362 -0.000754409 -0.00202989 -0.00682503 -4.90675 -3.96796 -6.6922 29 2 H 6.92279 14.0653 3.08623 -0.000346824 0.00124731 -0.00658113 0.990759 -3.53535 0.502627 30 2 H 5.58897 14.7398 3.74304 0.0160763 0.0166941 0.0117773 8.31495 5.1625 3.37883 31 1 O 8.90241 1.09395 21.5942 0.00616205 -0.00641445 -0.00170389 -8.05519 -0.524051 -9.256 32 2 H 9.02033 1.14192 20.6026 -0.0137795 -0.0401653 -0.00593863 2.47967 -3.51825 3.37062 33 2 H 7.96649 1.35334 21.8314 0.0085868 -0.0053871 0.00776605 -0.354799 2.62296 -3.8152 34 1 O 7.89201 8.83142 6.19815 -0.00548236 0.00233445 -0.00150074 -0.27437 -9.18782 -0.494228 35 2 H 8.52629 9.5348 5.87803 -0.00179149 -0.000333307 -0.000781277 3.04629 -1.99465 3.05146 36 2 H 7.38069 9.17686 6.98476 0.00104441 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H 3.58124 18.4669 22.8054 -0.00905623 0.00274274 -0.0107169 1.62262 0.0616031 1.29216 1426 1 O 12.9087 10.3182 24.3467 0.00896081 0.00135237 0.000868579 18.1089 6.7815 -1.90687 1427 2 H 12.5447 11.2083 24.62 -0.014378 -0.000446679 -0.0237098 -12.2994 -8.69175 1.4743 1428 2 H 13.1812 9.80544 0.248841 0.0139107 0.0272092 0.0158188 -5.04908 -1.3335 -1.85912 1429 1 O 5.29168 21.7065 15.0851 -0.00304687 -0.00138567 0.000966902 -2.02821 -3.17318 -0.400182 1430 2 H 5.03179 22.6622 14.9487 0.00827134 0.00320499 0.00989938 1.412 0.106143 3.13886 1431 2 H 4.91182 21.1493 14.347 0.00739013 0.0130043 -0.0155709 0.613805 2.9236 -0.857835 1432 1 O 12.2403 15.3303 11.6805 -0.00408071 -0.000171631 0.00903075 4.69642 -4.80381 1.73487 1433 2 H 11.7404 14.7008 12.275 -0.00625333 -0.0179589 -0.0112132 -1.28931 3.16242 -0.496077 1434 2 H 13.1896 15.3953 11.9871 -0.00405063 -0.0119367 0.0122014 -0.0902617 -0.991834 0.329377 1435 1 O 6.20499 15.3816 24.2932 -1.81397e-05 0.00470325 0.00425412 -14.1787 -3.30184 2.41381 1436 2 H 6.81922 16.1354 24.5255 -0.00943553 0.015051 -0.00341065 2.24622 -1.43679 -6.76809 1437 2 H 5.3034 15.7459 24.0609 -0.00716389 -0.00960743 0.00848589 0.786101 1.61738 -0.720782 1438 1 O 3.48311 12.1844 17.9893 0.000890185 -0.0010986 -0.00501291 2.78392 4.00979 -2.52354 1439 2 H 2.95406 12.7078 17.3217 -0.000293125 -0.00466314 -0.00722061 -0.81819 -3.09189 -1.94342 1440 2 H 3.61751 12.7347 18.8131 -0.0138933 -0.00342277 -0.000776759 -4.58206 1.17411 -0.691815 1441 1 O 24.578 21.7986 23.1662 0.00118914 -0.000532491 -0.00493179 4.33554 -6.36056 5.52593 1442 2 H 0.610875 22.0687 23.3513 -0.000100324 0.016654 -0.0221549 -1.70675 0.822347 1.01259 1443 2 H 24.0078 22.0171 23.9578 0.00910763 0.00112296 0.000623929 -2.21654 4.96903 -3.20885 1444 1 O 3.09575 15.6687 1.18281 0.00353348 0.00332082 -0.00185954 -2.81627 9.66625 10.7438 1445 2 H 2.79214 16.6146 1.07084 0.0287343 0.00991724 -0.0164798 1.70402 -1.23432 -0.91213 1446 2 H 3.88665 15.6427 1.7938 0.0147576 -0.00642362 -0.0164277 -0.77071 -2.5129 -0.375332 1447 1 O 6.06649 19.0158 24.4469 0.00347228 1.20132e-06 0.003851 -11.077 -3.68142 -8.53259 1448 2 H 5.27941 19.1369 23.8424 0.00481208 -0.00670371 0.000382859 2.61587 -2.8738 -5.16366 1449 2 H 6.77134 18.4873 23.9743 -0.00121887 -0.0181905 0.0166934 3.6929 3.19811 4.79898 1450 1 O 9.7664 17.4449 11.8453 0.0020949 -0.00333043 0.0054085 -5.70942 -1.96614 2.77412 1451 2 H 9.31928 17.1417 12.6865 0.0165413 -0.0180338 0.00809216 -2.20313 4.03093 -0.531063 1452 2 H 9.10734 17.9358 11.2759 -0.00550425 0.0147766 0.0293923 3.9368 1.15331 0.347326 1453 1 O 6.68976 8.73811 1.66129 0.00106931 0.00997144 -0.00155507 1.77552 -3.53604 -6.00242 1454 2 H 6.83309 7.9545 2.26539 0.00349494 0.000886133 -0.0134943 -0.831995 3.30757 3.52215 1455 2 H 7.4924 9.33341 1.69158 0.00855276 0.000697959 -0.00924854 -3.29938 3.49718 1.26356 1456 1 O 16.6501 13.884 20.476 -0.00382528 -0.00488244 0.000881494 -9.6301 0.632018 -6.956 1457 2 H 16.5756 13.0222 19.9749 0.00582488 -0.0105955 0.00884722 5.04707 -3.30827 5.37713 1458 2 H 15.7856 14.0752 20.9405 -0.00682865 -0.00915701 -0.00244285 -0.776688 -4.08575 0.770414 1459 1 O 20.7878 14.041 16.6459 0.00137849 -0.00406178 -0.00173124 -3.15444 12.5017 8.39104 1460 2 H 20.3103 13.993 17.5229 -0.00345225 -0.0081284 -0.00431266 5.00732 -7.68369 2.77525 1461 2 H 21.7178 14.3781 16.7907 0.000347098 -0.00325534 0.00468025 0.227203 0.357762 -1.82673 1462 1 O 13.9491 8.70107 1.66304 -0.00186284 0.000640042 -0.00459028 -4.93452 7.18345 -13.7913 1463 2 H 14.1897 9.37811 2.3582 0.00215348 -0.00424015 -0.000891244 1.0334 -1.57785 0.476289 1464 2 H 14.7228 8.57023 1.04344 -0.0061482 0.00708929 -0.0117183 2.54483 -6.30689 4.5463 1465 1 O 23.6087 8.99825 20.1676 0.0083737 0.00283831 0.00442118 8.29713 0.608139 9.26397 1466 2 H 22.9443 9.27511 20.8614 -0.0057375 -0.00715987 -0.00481377 -5.70407 -4.46215 -4.91107 1467 2 H 23.9911 8.10673 20.4094 -0.0027854 -0.00484899 -0.00534394 -1.15147 -0.997904 -3.31933 1468 1 O 3.59024 0.485377 2.33771 -0.000513505 0.00428222 0.00372697 -15.7277 6.55028 3.78596 1469 2 H 3.04747 0.403869 3.17334 -0.00602169 -7.1234e-05 1.87308e-05 2.11377 3.49393 2.38758 1470 2 H 4.45243 -0.00790972 2.45094 -0.00708562 -0.00813251 0.00167944 -2.8257 -2.69094 -3.50108 1471 1 O 21.5849 23.3497 13.125 0.00230756 0.00473127 0.00716415 0.581581 -8.0266 4.71337 1472 2 H 22.2811 23.5724 12.4429 -0.00470334 0.0180917 0.00405125 -4.87008 3.55719 -2.55936 1473 2 H 21.9588 23.4912 14.0413 0.00458067 0.00889991 0.00584584 1.94041 4.86573 -1.36213 1474 1 O 10.9079 17.2928 4.79722 -0.00143575 -0.000828212 0.00579365 8.07793 -0.882368 3.64215 1475 2 H 11.4584 16.505 5.07266 -0.00118542 -0.00400961 -0.00294398 -4.53957 -3.10748 0.871348 1476 2 H 9.966 17.0003 4.63375 -0.00447994 0.00310384 0.0148116 0.209152 4.49785 -4.68396 1477 1 O 9.21694 16.3415 21.8203 -0.0056373 0.000879961 0.00586891 -4.41905 4.53238 -0.493461 1478 2 H 10.0513 16.7298 21.4297 -0.0114953 0.0215863 0.0132793 0.686904 -4.44296 0.495647 1479 2 H 8.47611 16.4029 21.1518 -0.00862125 0.00896201 0.00955078 1.01552 -3.12048 -1.47985 1480 1 O 11.657 9.26529 22.0284 -0.00366338 -0.00133567 -0.000748003 3.90665 7.30452 -3.10202 1481 2 H 10.9773 9.70961 21.4452 0.00479 -0.00430774 -0.0133014 -2.94291 0.152598 4.25117 1482 2 H 12.0715 9.9443 22.6339 -0.0203323 1.67096e-05 0.00950712 -3.44917 -1.1572 2.6351 1483 1 O 10.124 8.63301 24.2196 -0.00133077 -0.00604079 -0.00956083 1.87351 -0.473091 -4.06418 1484 2 H 10.6592 8.60367 0.15175 -0.00557812 -0.00938213 -0.00670264 -0.266204 -0.707388 -0.126278 1485 2 H 10.7334 8.796 23.444 0.00255502 -0.00067234 -0.00568645 0.567995 -0.909716 0.077933 1486 1 O 20.9505 22.039 21.7378 0.00314131 0.00126962 0.00230274 -10.7045 -7.72688 -11.8305 1487 2 H 20.3383 21.4114 22.2182 0.00570104 -0.00804099 -0.00612826 4.08449 -4.97856 -1.35307 1488 2 H 20.548 22.2884 20.8573 0.00581905 0.00508406 0.00188559 -2.06968 -3.39397 -0.885714 1489 1 O 4.1437 21.5778 18.9426 0.00392438 -0.00231389 -0.000483913 -5.26956 -8.70535 4.52214 1490 2 H 4.27349 20.714 18.4563 -0.0302932 -0.0109633 0.00524284 -0.378902 3.47843 -0.572058 1491 2 H 4.23269 21.4231 19.9263 -0.0048304 0.000279926 0.000959754 0.692035 -0.349096 0.0282826 1492 1 O 1.91299 24.729 0.35401 0.00185528 -0.00223642 0.00600202 -3.04399 0.198095 -2.26679 1493 2 H 2.46332 0.0998706 1.13935 0.0161697 0.0112612 -0.00861298 2.28628 1.13973 -4.11319 1494 2 H 1.03464 0.294296 0.373578 0.00291492 -6.49637e-05 0.0125065 -2.67847 -5.04291 5.9131 1495 1 O 12.2573 16.5743 15.6752 -0.00487355 0.00514876 -0.00072453 2.103 -7.14005 -1.53996 1496 2 H 12.1511 16.9331 14.7482 0.00368958 0.00965834 -0.000212244 -0.221234 3.84997 1.83963 1497 2 H 12.7609 17.2341 16.2324 0.0148105 -0.00972557 -0.000426049 -7.23754 -1.32587 4.98041 1498 1 O 3.77968 16.785 18.6712 -0.000226527 0.000328849 0.00560635 5.4552 13.9623 -15.137 1499 2 H 3.31547 17.6451 18.8814 0.00818713 0.00547311 0.00427597 0.880668 -0.183991 3.50382 1500 2 H 4.59575 16.9717 18.1247 -0.0100367 -0.0104866 -0.01315 -3.23975 2.68029 -3.21998 1501 1 O 10.8465 4.45336 16.0721 -0.00109001 0.00328308 0.00102251 4.85335 0.0426552 -12.3587 1502 2 H 10.3334 3.79972 16.628 0.00993358 0.000869228 0.00878931 -2.725 8.42244 5.51368 1503 2 H 10.2085 5.0366 15.5697 -0.0112633 0.00233892 0.0123807 3.71982 7.65494 4.88276 1504 1 O 9.60805 18.5966 19.194 -0.0024829 -0.000840244 0.00391698 -2.49203 -1.9448 4.50236 1505 2 H 10.469 18.0884 19.198 0.00763109 0.0157089 -0.0120173 -0.421594 2.39955 1.42786 1506 2 H 8.8429 17.9555 19.1394 0.00987656 -0.014164 -0.017226 1.04415 1.31701 0.59809 1507 1 O 18.0625 8.51517 0.118721 -0.00457254 -0.00232493 0.000608765 3.0285 2.89181 -5.454 1508 2 H 17.1752 8.0545 0.124723 -0.0225443 0.0316186 -0.00265469 6.22725 -3.64125 3.01106 1509 2 H 18.1916 8.97823 24.1539 0.00997878 0.00548411 0.00659256 -5.71706 2.8815 1.04999 1510 1 O 20.0422 14.1725 24.0004 0.00381441 -0.00448683 -0.00471346 -1.94009 -5.19117 -8.97426 1511 2 H 20.6404 13.4815 24.4058 -0.00721795 -0.0164553 -0.00820617 0.071177 4.46916 5.69582 1512 2 H 20.5524 14.6962 23.3186 0.00926481 -0.0166771 -0.0103649 2.17513 2.92587 4.38046 1513 1 O 23.2844 23.8461 15.3334 -0.0041587 0.00604217 -0.00520469 -1.95668 -1.80246 4.74501 1514 2 H 23.8448 24.6711 15.2641 -0.022437 0.0204922 0.0158881 -5.01223 0.341706 0.360056 1515 2 H 23.009 23.7092 16.2847 0.00236267 -0.0268033 -0.00777939 -0.373151 1.98339 -2.315 1516 1 O 12.0095 21.2408 20.892 -0.00733711 0.00105973 0.00378411 6.39961 -0.308912 -4.65591 1517 2 H 12.6189 20.4534 20.8013 -0.0298671 -0.0158847 -0.00332727 2.23197 4.23462 -2.60953 1518 2 H 12.0742 21.8084 20.0715 0.0240033 0.017312 0.0172429 2.59848 0.209219 4.21596 1519 1 O 24.07 0.402886 3.54443 0.00717273 0.00633419 -0.00711447 4.48808 -3.18048 6.41402 1520 2 H 23.4764 1.04002 3.05331 -0.0166819 -0.00419781 0.00759954 -0.479743 -3.74753 1.09634 1521 2 H 23.957 24.3957 3.16718 0.00981387 0.00299419 -0.000378746 0.0246384 -2.03837 5.3349 1522 1 O 11.2258 16.8025 0.524247 -0.00159012 -0.00593007 -0.000108852 3.86792 -0.553059 2.04988 1523 2 H 10.6379 17.3241 1.14215 0.0169808 -0.011524 0.0226705 -0.157014 -3.52965 -0.771589 1524 2 H 12.0729 17.3087 0.363806 0.00524851 -0.016747 0.000336614 -2.09549 2.30613 -2.44918 1525 1 O 1.91292 22.8374 18.291 -0.0037269 0.0085992 0.0023133 -11.9706 0.171705 0.87111 1526 2 H 1.91508 23.7074 18.7836 0.00252562 0.00378564 0.0112723 0.829084 0.264942 -1.07076 1527 2 H 2.71016 22.2987 18.5626 -0.0169291 -0.00747013 0.0101431 0.888792 1.83401 -5.49504 1528 1 O 19.6014 16.1198 1.09956 0.00551647 -0.00831108 0.00263471 1.07969 4.6606 -12.1023 1529 2 H 19.9385 15.5025 1.81005 0.00774227 -0.00744461 0.00266391 0.608952 8.00222 5.66407 1530 2 H 19.5402 15.6272 0.23173 0.0263474 -0.00307058 -0.00209582 0.903726 -7.51331 4.94797 1531 1 O 19.9326 0.939828 22.0089 0.00422116 0.00438952 0.00234105 -10.3823 3.06759 -0.657098 1532 2 H 20.5342 0.244651 22.4018 -0.00765384 -0.0121711 -0.00811317 2.9794 4.86357 -0.532122 1533 2 H 20.1483 1.05817 21.0399 -0.00706326 0.00108933 -0.000823708 -0.652645 4.88322 0.888397 1534 1 O 17.8784 16.9361 20.5821 -0.000133589 0.00442811 -0.0043353 0.369904 -3.59951 7.08292 1535 2 H 18.1215 16.3875 21.3818 -0.00884947 -0.00163015 -0.00554783 -0.439573 -1.6289 -0.701867 1536 2 H 17.763 16.3373 19.7899 -0.0284098 0.00612319 -0.00177336 -2.77407 3.70726 0.326283 ITEM: TIMESTEP 50070 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0356346 24.87 -0.0356346 24.87 -0.0356346 24.87 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2858 23.1035 20.9905 0.0028521 -0.0012459 0.00365479 6.31663 4.48392 -1.76911 2 2 H 18.1799 23.4174 20.6717 0.00832895 0.00135374 0.0208075 0.345281 -2.1026 -0.135634 3 2 H 17.3679 22.7573 21.9248 -0.0120768 -0.0109449 0.0016404 -1.37909 6.7005 1.6007 4 1 O 2.21649 19.1744 19.4098 6.36497e-05 0.00104311 -0.0025872 -3.8203 -10.6407 1.22225 5 2 H 2.04962 19.4578 18.4657 0.00148999 0.010674 -0.000192084 7.25339 4.28838 0.495904 6 2 H 2.0458 19.9445 20.024 0.00713558 -0.00265055 0.00438985 3.2635 -1.8053 2.04645 7 1 O 4.19977 3.00117 0.966301 -3.78565e-05 -0.0051368 0.00335934 2.92205 5.97269 0.551998 8 2 H 3.77267 2.48253 1.70664 0.00124004 0.0114415 0.0160815 0.718733 -5.1369 -4.93963 9 2 H 3.49082 3.44089 0.415349 -0.00106507 -0.0140337 -0.00285566 -0.456513 -1.04858 0.223813 10 1 O 6.77803 23.0498 24.8103 -0.00047775 0.000425363 -0.00692277 1.8239 15.8607 0.777145 11 2 H 7.11547 22.266 0.425514 -0.0208649 -0.0118214 -0.0117768 -6.17691 -5.48214 -8.36407 12 2 H 7.50163 23.386 24.2079 0.0159027 -9.68543e-05 0.012025 -1.5647 -7.05339 -3.95562 13 1 O 7.51487 2.58681 4.35615 -0.00506397 0.000641059 -0.000620495 5.68285 -9.55504 -0.420363 14 2 H 8.44827 2.29833 4.14385 0.00277237 0.00401433 0.0280492 -2.44154 -1.32418 -1.24264 15 2 H 7.16803 2.05241 5.12662 -0.0241665 0.00447118 -0.00624377 1.44429 -0.210565 -0.53898 16 1 O 17.6915 15.0397 22.8239 0.0074921 -3.26306e-05 -0.00462259 1.59607 -1.87436 -6.04217 17 2 H 18.523 14.6213 23.1887 0.015055 0.00507755 -0.0153197 -0.666515 1.68642 2.1562 18 2 H 17.3825 14.525 22.0245 -0.00158957 -0.00406594 0.00118097 2.2254 -2.92586 0.99438 19 1 O 14.1661 22.5696 22.9749 -0.00526053 -0.00317348 -0.00630171 8.79623 -6.4783 -1.33599 20 2 H 14.6256 21.8139 23.4411 -0.00044254 -0.0117804 -0.0244882 -1.43552 -1.0211 -1.30868 21 2 H 14.0046 22.3229 22.0196 -0.0182191 0.0126108 -0.00843248 -2.40406 -0.126855 1.39724 22 1 O 16.5874 1.86527 22.1856 0.000633181 0.0072556 -0.00501026 11.4892 1.28821 0.900557 23 2 H 16.3008 2.50162 21.4698 -0.0121763 0.0135027 0.00533445 -2.19103 -3.43421 -0.868368 24 2 H 17.5766 1.72958 22.1343 -0.00029614 0.00630324 -0.0248822 -0.277194 1.03875 -3.32005 25 1 O 1.17172 3.76798 0.162342 -0.00110332 0.00540686 0.00173546 3.19495 -4.9153 -0.711301 26 2 H 0.703543 3.27017 24.3383 -0.00987366 0.00905297 0.00456233 -6.06075 1.74589 2.88837 27 2 H 1.30964 4.7178 24.7881 -0.00322571 0.00675821 0.00441204 -0.924182 0.127078 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1407 2 H 11.274 12.744 1.15823 0.0162932 -0.00685055 0.00456858 -4.00437 -2.85072 0.671778 1408 1 O 2.04582 13.2406 15.6541 3.87434e-05 0.0027545 0.00065703 1.03347 6.51473 -0.0675764 1409 2 H 1.2869 12.8747 15.1159 -0.0105858 0.0179614 0.0048209 1.40566 -4.2956 2.9106 1410 2 H 2.91 13.0302 15.1975 -0.00562573 -0.0288071 0.00394052 -2.29598 1.45998 0.505345 1411 1 O 15.6059 6.97957 3.82002 0.00247954 -0.00286309 0.00798894 7.41695 -7.58917 -0.832247 1412 2 H 16.2802 6.24996 3.70865 -0.00214435 -0.00389168 -0.0154293 0.592389 1.61021 -0.712654 1413 2 H 16.0687 7.86565 3.80934 0.00394123 -0.00348155 -0.00276288 -2.72241 0.873512 -0.329571 1414 1 O 21.8007 24.1519 22.793 -0.000794614 -0.00639793 -0.00436425 11.8896 1.83441 4.54507 1415 2 H 22.4097 23.8376 23.5209 -0.00728912 -0.00542476 0.00180475 -4.74331 1.41372 5.17974 1416 2 H 21.4468 23.3632 22.2909 0.0167217 -0.00648924 -0.0170999 -2.41406 -0.655149 5.96495 1417 1 O 9.21914 21.3757 20.3749 0.00241582 0.00182656 0.00264301 8.00351 -2.12376 -1.83757 1418 2 H 10.1062 21.7876 20.5824 0.00692505 -0.00476649 -0.00240065 1.73126 -4.35009 2.00705 1419 2 H 9.35667 20.4582 20.0025 -0.00603707 0.00599255 -0.0113859 -3.31279 -0.349286 0.830731 1420 1 O 23.6943 0.586348 21.5537 0.0011287 -0.000528866 -0.00580157 -4.85847 5.82404 -2.67443 1421 2 H 23.4466 0.827953 20.6158 -0.00680149 -0.000435304 -0.00393857 -1.70219 3.52307 1.17456 1422 2 H 22.9421 0.0826989 21.9779 0.00640464 -0.00483528 -0.000980971 -0.999808 2.14855 0.343893 1423 1 O 3.82131 19.4283 22.6625 -0.00789956 0.00431695 0.000296999 7.93864 -1.81527 -1.00813 1424 2 H 3.12179 19.8801 22.1093 0.00605763 0.00401859 -0.0180207 1.97539 -1.49154 -0.760879 1425 2 H 3.57469 18.4682 22.7924 -0.00840647 0.0027924 -0.0100261 1.52075 0.173682 2.05118 1426 1 O 12.9178 10.3201 24.3446 0.00941537 0.00155821 0.00081852 16.4443 8.92689 -1.94096 1427 2 H 12.5278 11.2063 24.5936 -0.0192836 -0.00420112 -0.0229656 -11.3129 -9.3951 2.14509 1428 2 H 13.1939 9.83301 0.267257 0.0118271 0.0264622 0.0149825 -5.00902 -2.30505 -2.19245 1429 1 O 5.29035 21.7028 15.0854 -0.00309494 -0.00146692 0.000949991 -1.57704 -3.00759 -0.91515 1430 2 H 5.04217 22.6629 14.9587 0.00878734 0.00320259 0.0112205 1.06196 -0.122345 3.21172 1431 2 H 4.92117 21.1608 14.3307 0.00763498 0.014202 -0.0158581 0.555075 2.82735 -0.503253 1432 1 O 12.2363 15.3293 11.6897 -0.00395592 -0.0003008 0.00906493 4.93898 -5.06947 0.671656 1433 2 H 11.7341 14.6829 12.2637 -0.00678478 -0.0166049 -0.0113281 -1.26197 3.3866 -0.0412168 1434 2 H 13.1854 15.3824 11.9995 -0.00410374 -0.0122966 0.012353 -0.159744 -0.724848 0.383283 1435 1 O 6.20631 15.3855 24.2946 -0.000397708 0.0046052 0.00432366 -14.8455 -4.30387 2.80639 1436 2 H 6.81162 16.1493 24.5177 -0.00843779 0.0143634 -0.00620401 2.57415 -1.89722 -6.68432 1437 2 H 5.29814 15.7358 24.0664 -0.00681418 -0.00881809 0.00814807 0.909013 2.19927 -0.918999 1438 1 O 3.48622 12.1835 17.9829 0.000959509 -0.000991321 -0.00507765 2.49672 4.21865 -2.31185 1439 2 H 2.95591 12.7024 17.3128 -0.00061993 -0.00593523 -0.00801235 -0.755812 -3.02982 -1.86048 1440 2 H 3.60482 12.7314 18.8106 -0.0157397 -0.00297405 -0.0010968 -4.29274 0.992628 -0.84888 1441 1 O 24.5763 21.7957 23.1587 0.00129793 -0.000683997 -0.0047857 3.95624 -5.21251 5.75885 1442 2 H 0.613314 22.0831 23.3267 -0.000783229 0.0168731 -0.0217032 -1.58309 0.209096 1.19546 1443 2 H 24.0136 22.0169 23.955 0.00814372 0.00308381 -0.0006856 -2.44039 4.476 -3.10088 1444 1 O 3.10153 15.6714 1.18384 0.00348289 0.0035742 -0.00160088 -1.13406 9.63359 9.07839 1445 2 H 2.82359 16.6233 1.05695 0.0292174 0.0093394 -0.0166184 0.581774 -1.56387 0.268374 1446 2 H 3.90334 15.6349 1.7799 0.0143114 -0.00746225 -0.0164423 -1.40015 -2.48155 0.328931 1447 1 O 6.07137 19.0142 24.4476 0.00318044 -9.78742e-05 0.00363577 -11.319 -3.89466 -8.01386 1448 2 H 5.28651 19.128 23.8389 0.00589211 -0.00788782 -0.0016979 2.58036 -2.82114 -4.86123 1449 2 H 6.77228 18.4682 23.9892 0.000290862 -0.0168207 0.0186015 3.58221 3.42729 4.36945 1450 1 O 9.76907 17.4403 11.8509 0.00194792 -0.00337594 0.00548452 -5.57768 -1.43731 2.91473 1451 2 H 9.33612 17.1234 12.6944 0.0156548 -0.0164339 0.00791901 -2.09163 3.70297 -0.314823 1452 2 H 9.10346 17.9494 11.3056 -0.00391521 0.0151462 0.0294844 3.72655 0.606255 0.0537433 1453 1 O 6.69226 8.74894 1.6623 0.00111335 0.00987595 -0.0017204 1.56779 -3.99527 -6.60424 1454 2 H 6.83778 7.95717 2.25511 0.00319365 0.0022937 -0.011922 -0.624581 3.47228 4.07201 1455 2 H 7.50147 9.33559 1.68522 0.00717841 0.00221702 -0.00860987 -3.33406 3.82009 1.8267 1456 1 O 16.6451 13.8788 20.4748 -0.00407179 -0.00487058 0.00070184 -9.13206 0.386469 -6.80187 1457 2 H 16.5814 13.0107 19.983 0.00791484 -0.0118508 0.0110375 5.01319 -2.72361 5.16197 1458 2 H 15.7778 14.0648 20.9361 -0.00713288 -0.0108256 -0.00213519 -0.679092 -3.93969 0.715291 1459 1 O 20.7871 14.0367 16.6432 0.00129017 -0.00373783 -0.00150482 -3.63111 12.363 8.96244 1460 2 H 20.306 13.9829 17.518 -0.00137211 -0.0112325 -0.0031619 5.01904 -7.25911 2.77495 1461 2 H 21.7159 14.3744 16.7939 0.000443973 -0.00308967 0.00388907 0.239004 0.44509 -1.99162 1462 1 O 13.9468 8.70271 1.66091 -0.00199361 0.000848951 -0.00493983 -5.02193 8.77656 -12.8323 1463 2 H 14.1917 9.37429 2.35987 0.00265443 -0.00493032 -0.000675778 1.37684 -1.74098 0.563033 1464 2 H 14.7166 8.57696 1.03546 -0.00506304 0.00436222 -0.00983244 2.69195 -6.84138 4.55598 1465 1 O 23.6144 9.00193 20.1702 0.00857519 0.00285111 0.00467534 6.91778 0.306013 10.0694 1466 2 H 22.9348 9.26779 20.8535 -0.00799634 -0.00891887 -0.00693614 -5.16987 -4.00169 -5.30675 1467 2 H 23.9852 8.10273 20.4014 -0.00320856 -0.00520942 -0.00678798 -0.883119 -0.731502 -3.6298 1468 1 O 3.59169 0.492669 2.34396 -0.000916749 0.00444923 0.00382189 -15.0956 6.12245 3.38662 1469 2 H 3.04418 0.407467 3.17612 -0.00515227 0.00135176 0.00101693 2.08352 3.36163 2.42132 1470 2 H 4.44671 -0.0135562 2.45433 -0.00822548 -0.00912351 0.000279996 -2.65546 -2.07161 -3.24334 1471 1 O 21.5849 23.3517 13.1321 0.00232819 0.00452845 0.00728315 0.942664 -7.59159 4.2217 1472 2 H 22.2729 23.5885 12.4464 -0.00677049 0.0195031 0.00300668 -5.08184 3.21621 -2.47889 1473 2 H 21.9615 23.4984 14.0465 0.00535516 0.0108662 0.00527571 1.78416 4.59434 -1.39299 1474 1 O 10.907 17.2907 4.80493 -0.00123033 -0.000851009 0.00589334 7.66291 -0.841894 3.84822 1475 2 H 11.4566 16.4993 5.0717 -0.00304875 -0.00527728 -0.00259424 -4.43556 -2.99391 0.81779 1476 2 H 9.96216 17.0032 4.64949 -0.00438247 0.00493649 0.0127699 0.26689 4.32671 -5.1737 1477 1 O 9.21203 16.3415 21.8238 -0.00576025 0.00101001 0.0058668 -4.85322 5.392 0.197904 1478 2 H 10.0405 16.7494 21.4409 -0.0111443 0.0196708 0.0134073 1.02066 -4.81617 0.101963 1479 2 H 8.46867 16.4102 21.1589 -0.00813831 0.00762855 0.00883384 1.32361 -3.31663 -1.98795 1480 1 O 11.6536 9.26482 22.0252 -0.00356 -0.00114941 -0.000835055 4.08263 6.96865 -3.5375 1481 2 H 10.9819 9.706 21.4306 0.00352182 -0.00420486 -0.0115347 -3.17365 0.349272 4.27944 1482 2 H 12.0505 9.94469 22.6415 -0.0216189 -0.000522435 0.0104731 -2.71993 -1.44022 2.00495 1483 1 O 10.1232 8.62789 24.2071 -0.00126804 -0.00604975 -0.00965945 2.95448 -0.073229 -3.25777 1484 2 H 10.654 8.59507 0.148027 -0.00565953 -0.00967022 -0.00676088 -0.117912 -0.666965 -0.144633 1485 2 H 10.7365 8.79602 23.4356 0.0028015 -0.00113906 -0.00566996 0.615762 -1.33778 0.00974741 1486 1 O 20.9514 22.0378 21.7376 0.00285418 0.00105029 0.00197631 -11.3241 -9.07369 -13.1829 1487 2 H 20.3429 21.4001 22.2094 0.00744244 -0.0100493 -0.00662492 4.29671 -4.68527 -1.03079 1488 2 H 20.5514 22.2904 20.8569 0.00490905 0.00360275 0.00149662 -2.32278 -3.74975 -0.99095 1489 1 O 4.14958 21.5731 18.9406 0.00375521 -0.00254084 -0.000363802 -7.75665 -8.59576 4.67353 1490 2 H 4.24512 20.7017 18.46 -0.0303288 -0.00952731 0.00499893 0.251063 3.45543 -0.610608 1491 2 H 4.23001 21.4211 19.9254 -0.00443009 0.000133405 0.000967065 1.2435 -0.357197 0.00555127 1492 1 O 1.91738 24.7237 0.362938 0.00178729 -0.0022262 0.00593526 -2.19816 0.634656 -2.97593 1493 2 H 2.4824 0.114387 1.13265 0.0169376 0.0116554 -0.0102393 1.38943 0.742931 -3.7092 1494 2 H 1.03978 0.296155 0.390263 0.00186132 -0.00211818 0.0149162 -2.40158 -4.84863 5.67803 1495 1 O 12.2525 16.5783 15.6737 -0.00480886 0.00494866 -0.000760316 2.95541 -8.27912 -1.17983 1496 2 H 12.1548 16.9425 14.7478 0.00347067 0.0112477 0.000586563 -0.838768 3.79303 2.00903 1497 2 H 12.7742 17.223 16.232 0.0116873 -0.0100385 0.00161249 -7.83056 -0.167573 4.84114 1498 1 O 3.78164 16.7844 18.6751 -8.25874e-05 0.000688535 0.00520502 5.55671 13.5343 -15.6803 1499 2 H 3.32607 17.6493 18.8849 0.00853816 0.00538558 0.00571879 0.798618 -0.245606 3.441 1500 2 H 4.58696 16.9606 18.1094 -0.0113539 -0.00931149 -0.0143693 -3.09144 2.99618 -2.63523 1501 1 O 10.8458 4.4586 16.0721 -0.000965353 0.00329252 0.000707812 4.70417 0.604347 -11.7287 1502 2 H 10.3432 3.80445 16.6369 0.00876129 0.00431124 0.0109598 -2.93706 8.15864 4.93041 1503 2 H 10.1986 5.04234 15.5824 -0.00956248 0.00554749 0.0142834 4.49054 7.79938 4.26567 1504 1 O 9.60622 18.5942 19.1963 -0.0025462 -0.000885017 0.00402573 -2.29187 -1.45957 3.72373 1505 2 H 10.477 18.1032 19.1846 0.00741849 0.0166651 -0.0113737 -0.613696 2.18441 1.69019 1506 2 H 8.85387 17.9402 19.1206 0.0102782 -0.0136086 -0.0168062 0.876659 1.37917 1.44921 1507 1 O 18.0566 8.51384 0.122272 -0.00448836 -0.00223418 0.000461655 3.51276 4.10044 -5.8091 1508 2 H 17.1528 8.08643 0.125705 -0.0199987 0.0298541 -0.00135826 6.06912 -4.90525 3.23852 1509 2 H 18.199 8.98515 24.1578 0.0076249 0.00660564 0.00694304 -5.63746 2.51369 0.62894 1510 1 O 20.0442 14.1675 23.9928 0.00375147 -0.00462929 -0.00495018 -2.96042 -5.59971 -9.01892 1511 2 H 20.6312 13.4657 24.3958 -0.00703726 -0.0145394 -0.00585434 0.809796 4.78496 5.64631 1512 2 H 20.5601 14.6796 23.3064 0.0101829 -0.0153801 -0.00850401 2.23452 3.34691 4.59979 1513 1 O 23.2776 23.8493 15.3275 -0.00420749 0.00600222 -0.00507778 -1.67899 -1.39125 5.07853 1514 2 H 23.8186 24.6887 15.2794 -0.0245064 0.0205577 0.015952 -4.92489 -0.0554313 -0.0747361 1515 2 H 23.0087 23.68 16.2755 0.00220704 -0.0258392 -0.00867015 -0.380056 2.69985 -1.96511 1516 1 O 12.0024 21.2397 20.8936 -0.00716463 0.00106818 0.00365899 6.95722 0.930329 -4.99868 1517 2 H 12.5894 20.4365 20.7954 -0.0288924 -0.0141524 -0.00438897 2.50727 4.13369 -2.50054 1518 2 H 12.0988 21.8235 20.0877 0.0248942 0.0172459 0.0189392 1.65892 -0.552892 3.9314 1519 1 O 24.0744 0.412123 3.53957 0.00726564 0.00623347 -0.00694391 2.45172 -4.66729 6.79154 1520 2 H 23.4569 1.03783 3.06343 -0.0166788 -0.00566053 0.00798279 0.518994 -3.29323 0.739001 1521 2 H 23.964 24.3953 3.17018 0.00982189 0.00217234 0.00180304 -0.000164585 -1.92533 5.17669 1522 1 O 11.2246 16.7955 0.52708 -0.00148352 -0.00595468 -3.28172e-05 4.3194 -1.19291 3.76683 1523 2 H 10.6553 17.3107 1.16742 0.0167447 -0.0128249 0.0220965 -1.0051 -2.72108 -2.02624 1524 2 H 12.0778 17.2912 0.366588 0.00427655 -0.0156044 -0.000785388 -2.59465 3.22297 -2.9567 1525 1 O 1.91162 22.8434 18.2919 -0.0040424 0.00859076 0.00234179 -12.0697 -1.01433 1.2538 1526 2 H 1.92035 23.7085 18.793 0.00288467 0.00394095 0.0107339 0.897073 0.477819 -1.53938 1527 2 H 2.69579 22.2892 18.5701 -0.016376 -0.00658516 0.00782179 1.80039 2.44028 -5.70306 1528 1 O 19.6052 16.1106 1.10481 0.00553514 -0.00818596 0.00231388 0.220935 5.09751 -12.4913 1529 2 H 19.9446 15.4959 1.81649 0.00802643 -0.00407205 0.0050054 0.748805 8.2563 5.61253 1530 2 H 19.565 15.6218 0.233647 0.0267125 -0.00621678 -5.03761e-05 0.816763 -7.63947 4.90926 1531 1 O 19.9348 0.94707 22.0089 0.00394375 0.00447196 0.00231952 -10.9276 3.13573 -1.04273 1532 2 H 20.5251 0.236472 22.3911 -0.0062951 -0.0101253 -0.00830971 3.57754 5.01004 -0.402992 1533 2 H 20.1392 1.06306 21.0371 -0.00725598 0.00307123 -0.000456386 -0.265574 4.66324 0.882417 1534 1 O 17.877 16.9393 20.5759 -0.000133494 0.00432442 -0.00415729 -0.359568 -4.43121 6.62866 1535 2 H 18.1112 16.3846 21.3739 -0.00898302 -0.00227335 -0.00584531 -0.191012 -1.46744 -0.723271 1536 2 H 17.7327 16.3432 19.7864 -0.0294069 0.00768103 -0.0016306 -1.98835 3.78899 0.36404 ITEM: TIMESTEP 50071 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0325514 24.8669 -0.0325514 24.8669 -0.0325514 24.8669 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2875 23.0997 20.9921 0.00300676 -0.00112257 0.00360936 5.4438 4.97593 -1.79056 2 2 H 18.1869 23.4156 20.6905 0.00842029 0.000521564 0.0206486 0.0825124 -1.9085 -0.660093 3 2 H 17.3543 22.7452 21.9245 -0.0125802 -0.00811013 0.00233848 -1.0282 6.97231 1.75999 4 1 O 2.21903 19.1736 19.4055 -2.50063e-05 0.000772479 -0.00254894 -2.96047 -10.0782 1.7634 5 2 H 2.05518 19.4676 18.4641 0.0044315 0.0123337 4.31173e-05 6.91552 3.69139 0.63749 6 2 H 2.05618 19.9396 20.027 0.00834904 -0.00343401 0.00521188 2.57204 -1.96523 1.90733 7 1 O 4.20181 2.99844 0.972503 4.34888e-05 -0.00497504 0.00337289 3.29909 6.51595 0.405746 8 2 H 3.77619 2.49536 1.72435 0.00148815 0.00921212 0.014049 0.474731 -5.62024 -4.87577 9 2 H 3.49187 3.42886 0.415511 -0.00122389 -0.014443 -0.00276569 -0.30702 -0.903119 0.213798 10 1 O 6.77898 23.0478 24.8003 -0.000430484 0.000815931 -0.00689309 1.80155 13.9951 1.65392 11 2 H 7.09463 22.2506 0.41497 -0.0233201 -0.0138788 -0.0152588 -5.62077 -4.4125 -8.39371 12 2 H 7.51842 23.3818 24.2162 0.0152122 -0.00295774 0.0103028 -1.78509 -6.72913 -4.35911 13 1 O 7.5111 2.58976 4.35752 -0.00491408 0.000382525 -0.000628675 5.89641 -10.2293 -0.190756 14 2 H 8.45152 2.30458 4.17369 0.00176924 0.00346178 0.0273569 -2.39522 -1.34364 -2.13331 15 2 H 7.14546 2.0594 5.12207 -0.0234527 0.00433749 -0.00642138 2.02994 -0.440027 -0.307492 16 1 O 17.6977 15.039 22.8167 0.00753676 -7.52924e-05 -0.00478194 1.64483 -1.38712 -6.03527 17 2 H 18.5364 14.6261 23.1712 0.0147673 0.00575157 -0.0143932 -0.741539 1.55329 2.32996 18 2 H 17.3802 14.5198 22.0235 -0.000671644 -0.00528936 0.0016095 2.19914 -2.96219 1.06838 19 1 O 14.1605 22.5638 22.9659 -0.00502195 -0.0033383 -0.00634349 9.56985 -6.05145 -1.71234 20 2 H 14.6243 21.7996 23.4136 -0.00115671 -0.0121943 -0.02492 -2.00445 -0.955844 -0.735648 21 2 H 13.9855 22.333 22.0091 -0.0192119 0.0124539 -0.00780623 -2.35262 -0.647872 1.63217 22 1 O 16.5872 1.87515 22.1782 0.000929897 0.00728333 -0.00499045 11.1852 0.662917 0.730741 23 2 H 16.2872 2.51687 21.4727 -0.0130638 0.0121057 0.00500094 -2.06703 -3.31573 -0.746207 24 2 H 17.575 1.73875 22.1063 -0.000440256 0.00679588 -0.0261568 -0.416669 1.3254 -2.78394 25 1 O 1.17345 3.77546 0.167102 -0.00103027 0.00527978 0.00171706 2.41631 -4.928 -0.735632 26 2 H 0.695312 3.28185 24.3405 -0.0122953 0.00974583 0.00578421 -5.59112 1.57875 2.9915 27 2 H 1.30897 4.72649 24.7897 -0.00356562 0.00679388 0.00479094 -0.708664 0.0348696 0.854963 28 1 O 6.27329 14.0117 3.83387 -0.000982233 -0.00210897 -0.00710903 -3.65272 0.923528 -3.86173 29 2 H 6.92544 14.0638 3.07791 8.34457e-05 -0.00222855 -0.00652346 -0.00856842 -4.80024 -0.387152 30 2 H 5.63119 14.7756 3.7733 0.0225313 0.0195693 0.013788 7.0849 1.72786 1.32096 31 1 O 8.91603 1.08664 21.5858 0.00570072 -0.00651779 -0.00216879 -9.66505 -3.18583 -8.32742 32 2 H 8.99678 1.06476 20.5896 -0.0111852 -0.0420223 -0.00301564 3.73626 -0.875344 3.57972 33 2 H 7.98553 1.35041 21.839 0.00823418 -0.00280396 0.00425563 -0.521108 3.53189 -4.6643 34 1 O 7.88327 8.83737 6.19819 -0.00547004 0.00183206 -0.00151134 0.911234 -10.0808 0.169919 35 2 H 8.52703 9.53394 5.88217 0.000481093 -0.00189255 0.00164007 2.39774 -1.74521 2.76797 36 2 H 7.38361 9.1814 6.99285 -0.000651983 0.0012811 0.00207076 -2.14486 -0.511411 -1.53105 37 1 O 7.59177 8.98437 23.9796 0.00623493 -0.00524167 0.00594101 -1.19065 4.82399 -4.37364 38 2 H 7.21689 8.68379 24.8564 0.0045865 -0.00712451 0.0048725 -4.14813 6.0364 -0.0710882 39 2 H 8.58935 8.92382 24.0055 0.00724823 0.010599 0.0133744 -1.00235 -0.9314 4.14161 40 1 O 17.2208 0.425639 15.5058 -0.0031878 -0.00231392 0.00230105 -6.43349 -1.72807 0.653896 41 2 H 17.4961 0.110362 14.5978 -0.00538802 -0.0243269 0.00899799 0.545023 1.87087 1.05353 42 2 H 18.0086 0.399281 16.1207 -0.00267963 0.00755656 0.00246473 -0.185703 2.52426 -0.501392 43 1 O 19.9281 1.86238 2.93824 0.00452917 -0.000192667 0.00179167 -9.22678 -7.24184 -0.854692 44 2 H 19.216 2.15153 2.29881 -0.00496865 -0.0055837 0.00957226 -4.95582 0.907222 6.11171 45 2 H 19.7807 0.906417 3.19107 -0.00146426 0.00664839 0.0251826 3.57675 0.10241 -1.50363 46 1 O 23.7344 1.0208 6.20062 -0.00405887 -0.00416874 0.00748944 -0.930954 2.38494 -10.0336 47 2 H 24.0079 0.736589 5.28198 -0.00941534 -0.0277906 0.0129446 -6.82603 -0.219673 -0.917623 48 2 H 22.9469 1.63368 6.13917 0.00093716 0.0015034 -0.00413489 0.279195 0.282457 3.82882 49 1 O 22.3014 8.87383 12.4097 0.00416552 0.00450298 -0.000963898 8.21456 4.9745 6.64776 50 2 H 22.2559 7.87666 12.4651 0.00690984 0.0033846 -0.014787 0.947057 0.352034 -7.21849 51 2 H 21.5136 9.27005 12.8808 0.00517309 -0.00400695 0.00839944 -3.52671 -4.20175 -3.3676 52 1 O 2.50731 4.15436 22.1227 0.00219735 0.00263506 0.00296883 2.40962 -1.27398 -5.39946 53 2 H 1.71194 3.57964 22.3139 -0.00772404 0.0136321 -0.00393185 1.32795 0.0196864 1.51722 54 2 H 2.91105 3.88444 21.2488 -0.00415539 0.00839725 -0.00202931 0.213822 -0.69394 0.142798 55 1 O 5.29933 9.29586 4.11597 0.00339867 0.00418619 0.00115096 -3.29529 3.24457 9.77811 56 2 H 6.17842 9.72471 4.32285 -0.001528 0.0163301 -0.00192233 -0.717567 1.40527 -1.79061 57 2 H 5.06002 9.47023 3.16107 -0.00205325 0.000266474 0.00154769 -2.16929 -1.78237 0.853484 58 1 O 11.3254 10.4215 8.41877 0.00097576 -0.00386537 -0.00753035 5.43769 6.94884 5.29268 59 2 H 11.2743 10.3268 9.41271 -0.0165613 0.00432736 -0.0073911 -0.279392 -8.34946 -1.44621 60 2 H 10.526 9.98988 8.00136 0.00329256 0.00102501 -0.0175849 2.84693 1.21576 -4.52161 61 1 O 6.3167 13.9383 20.2307 0.000622924 0.0027383 -0.00139438 6.77976 8.37421 2.89249 62 2 H 6.42188 14.0596 21.2175 -0.01486 0.0227955 -0.00196204 -2.02796 -0.586869 -0.982126 63 2 H 6.98373 13.269 19.9042 0.000743851 -0.00977748 0.0238511 -6.30371 -4.87754 3.37889 64 1 O 19.798 23.9883 3.33394 -0.00168807 0.00557094 0.000493585 2.47338 7.52195 3.60021 65 2 H 19.8346 23.8103 4.31703 -0.01312 0.00072834 0.000292111 -0.559882 1.5885 0.0834956 66 2 H 19.0685 23.4417 2.92323 0.00230861 0.00813326 -0.0106189 -1.43214 2.66124 0.979776 67 1 O 20.8811 8.49402 0.102754 0.000747977 0.00219118 -0.000866244 -3.49938 -4.13777 -7.29136 68 2 H 21.2323 8.82772 0.977293 0.0302183 -0.00918572 -0.00807316 -1.76452 -1.24133 -2.35123 69 2 H 19.9626 8.12139 0.232854 0.00738707 -0.00540407 0.0263771 -0.506309 4.51767 -4.40378 70 1 O 4.53117 5.30663 2.71734 0.000517878 0.00295539 0.00138658 -5.39883 6.61085 -11.1374 71 2 H 3.92261 6.07115 2.50597 0.001841 0.00159213 -0.00850883 -1.85792 -1.36912 -1.65881 72 2 H 4.5219 4.6541 1.95996 0.0148226 0.00303184 0.000818216 -0.853746 -1.90888 1.95371 73 1 O 24.0572 8.84489 2.57333 0.00142728 -0.000875134 0.00590264 -13.8258 -2.24823 3.13479 74 2 H 24.1971 7.86097 2.68205 0.00857683 0.00184434 0.0234246 6.41738 1.91643 1.3404 75 2 H 24.2673 9.30846 3.43382 0.0167831 0.0181089 -0.00781856 0.226551 2.71726 -3.80298 76 1 O 10.4013 14.2316 13.8037 0.00581123 -0.00102921 -0.00164068 5.72703 8.57997 -4.10604 77 2 H 9.89796 14.3851 12.9536 0.00675538 -0.00104914 -0.00249471 -5.12382 -3.13754 2.32793 78 2 H 10.0106 14.7979 14.5291 0.00733758 0.00215429 -0.00295894 -1.2562 -3.80259 2.21834 79 1 O 17.196 10.0327 6.14374 -0.00125009 0.000788936 -0.00386846 2.846 -2.65692 16.4179 80 2 H 17.1175 10.2584 7.1145 0.0289302 0.00424734 -0.00200311 4.05625 0.805758 -1.17317 81 2 H 17.4896 9.08206 6.04536 0.00701506 0.00367486 -0.00959298 -1.16017 -0.123337 -0.766108 82 1 O 9.87814 14.2588 23.8068 0.00535775 0.00688915 -0.00256888 -0.70507 0.475803 -2.63982 83 2 H 9.45353 14.4581 22.9239 0.00303091 -0.00335314 -0.00405108 2.6908 3.60645 -0.371849 84 2 H 10.1365 15.1152 24.2532 -0.00497863 0.0128421 -0.0074313 2.40669 -2.3641 2.12208 85 1 O 9.83003 10.7051 5.9771 0.00116924 -0.00131767 0.00244045 -2.98922 3.66897 -3.55926 86 2 H 10.6356 10.4621 5.43718 -0.00857565 -0.0202848 -0.00400942 0.486408 -2.89683 4.39969 87 2 H 9.383 11.5008 5.56903 0.0202275 0.0133219 0.0095614 6.58495 0.486173 -3.43856 88 1 O 17.4864 2.33778 1.68314 -0.00191349 0.000172077 0.00249264 3.67805 6.61486 -10.8735 89 2 H 16.7947 3.05554 1.6065 -0.00335291 -0.00261582 -0.0139385 -2.56643 -2.88714 2.38248 90 2 H 17.0585 1.44585 1.53869 0.00274687 -0.00282925 0.00557403 2.12606 -1.71773 7.56675 91 1 O 21.218 9.25773 2.57629 -0.00343824 -0.00330846 0.00331014 9.76122 12.3794 12.6148 92 2 H 22.2121 9.19704 2.66297 -0.00355261 -0.0098871 0.0028171 0.397573 -1.65455 0.436633 93 2 H 20.7886 8.60478 3.19983 -0.00767879 0.0042283 0.00870235 -0.347689 -4.80939 -6.1258 94 1 O 7.46666 11.5748 19.7211 -0.00729943 0.00440938 0.00536339 6.51007 3.6711 -8.44493 95 2 H 6.85184 11.1159 20.3621 -0.00144119 -0.0095911 0.00134233 4.33611 0.709018 2.65428 96 2 H 7.06975 11.5512 18.8038 -0.00526436 0.00415064 0.00421964 -2.4329 -3.65936 0.808931 97 1 O 0.689969 17.1338 20.4402 -0.00376267 -0.000209094 -0.000307134 7.91982 -10.2518 0.0618321 98 2 H 24.6474 17.2315 20.12 -0.00330541 0.0117131 0.00124971 1.1213 3.30677 0.455158 99 2 H 1.27244 17.7957 19.9689 0.00463953 -0.0100842 -0.00433674 1.11603 2.38929 5.96937 100 1 O 9.52914 15.9813 16.2874 0.000751133 0.000632904 -0.00146858 6.56963 3.7953 -5.20786 101 2 H 10.4827 16.0833 16.0049 0.00920523 -0.00953227 0.0226881 1.10579 2.35401 9.25277 102 2 H 9.41169 15.1049 16.7539 -0.0187269 0.00532503 0.0029487 -2.21637 0.976989 -1.76705 103 1 O 1.28503 10.3323 18.2603 -0.00114575 -0.000141896 0.00636266 3.8015 0.264456 4.289 104 2 H 2.09803 10.8352 17.9677 -0.00111848 0.00117375 0.00785951 1.54767 -0.922514 2.3049 105 2 H 0.538205 10.9752 18.4289 0.00207798 0.000331482 0.0203947 -0.261172 0.0333428 -4.95908 106 1 O 3.37115 16.8821 23.321 0.00206929 0.00781711 0.00311893 -2.04927 -0.801712 -2.37344 107 2 H 2.61458 17.0947 23.939 0.00259586 -0.0046026 0.00843675 0.557667 0.759769 -0.290391 108 2 H 3.06842 16.2149 22.6408 0.00675388 0.00684164 0.00162768 -0.874275 0.461676 -0.240162 109 1 O 19.5776 9.80694 10.4651 -0.00336808 -0.00176354 -0.00184154 -7.19795 2.6092 -1.8497 110 2 H 18.9106 9.64744 11.1926 -0.00515586 -0.0114139 -0.00525723 2.20957 -0.658346 1.7938 111 2 H 19.82 8.93592 10.0385 0.0148209 0.00101541 0.00224351 -0.592852 1.18723 -0.291944 112 1 O 13.4495 14.0068 17.043 -0.00296655 0.0119275 -0.00132826 -4.75888 2.16873 -2.10677 113 2 H 13.5923 13.686 17.9791 0.00259137 -0.00244859 -0.00685009 -0.353568 -2.33475 -1.65598 114 2 H 12.7999 14.7667 17.0467 0.00518417 0.0191158 0.0152816 3.27085 1.93135 2.68144 115 1 O 16.9633 9.51431 3.54057 -0.00120499 -0.000204893 -0.00219071 3.32994 -8.76748 -10.4971 116 2 H 17.5489 9.63523 2.73936 -0.00585172 0.00479763 -0.0051355 1.43968 4.71945 1.19615 117 2 H 17.3725 9.97888 4.32558 -0.00850634 0.0153984 -0.00730633 -4.7944 -1.88974 1.75092 118 1 O 21.4577 10.8519 22.9689 0.00447602 -0.00136185 -0.000163844 12.8074 -11.7167 9.97881 119 2 H 21.4431 10.136 23.6666 -0.00361616 0.00197339 0.00341966 -8.51393 -0.496976 0.36823 120 2 H 21.1354 10.4769 22.1 -0.0134803 0.00176246 0.00488453 -2.86295 4.84993 0.568659 121 1 O 23.1036 15.359 4.43099 -0.000458308 0.0014161 0.00440853 -3.46516 -8.0106 7.35698 122 2 H 23.5758 15.1217 5.27961 0.0134091 0.00874761 -0.000947571 -3.04674 -6.86179 -0.519571 123 2 H 23.6154 14.997 3.65229 -0.00122217 0.0136795 -0.00208581 1.72262 6.88402 -1.09848 124 1 O 17.7758 10.3407 22.6919 0.00376274 0.0021513 0.00155359 -2.06941 -6.22771 -1.00789 125 2 H 16.8145 10.5629 22.8533 0.00268208 -0.00344427 0.00437325 0.874701 3.31693 0.240927 126 2 H 17.8471 9.71244 21.9175 0.00764917 0.0272698 -0.0187873 -3.09996 0.94344 1.87049 127 1 O 2.73901 13.9858 23.9991 0.00312151 -0.00943875 -6.42797e-05 -3.61487 -3.32395 13.2658 128 2 H 2.84196 14.6567 24.7331 0.0095075 0.000933973 -0.0101112 -0.177033 0.207973 -0.363129 129 2 H 2.24962 14.4022 23.2332 -0.0163142 -0.024308 0.0038978 7.65171 1.5898 -1.28617 130 1 O 8.15406 17.1296 24.3336 -0.00523769 -0.000635763 0.00447231 7.03498 2.14448 -4.70277 131 2 H 8.83229 16.9824 0.1537 -0.000543699 0.00441 0.00142128 -0.52537 2.4681 0.91088 132 2 H 8.55793 16.9115 23.4454 -0.000492028 0.0248572 9.90689e-05 0.567436 1.04453 1.40636 133 1 O 16.0355 6.74202 21.1255 0.00194543 0.000186863 -0.00511367 -1.68563 -7.80123 -3.05541 134 2 H 15.1166 7.12857 21.2019 0.00581911 0.00880081 0.000891809 2.07112 2.23855 8.20051 135 2 H 16.1725 6.06349 21.8468 -0.00244823 -0.00700391 -0.0106973 4.21943 -0.272408 -1.14412 136 1 O 13.3662 5.31482 17.6955 -7.69495e-05 -0.00667443 0.00318515 5.8005 3.25834 -12.4757 137 2 H 13.6144 6.25372 17.9329 0.00792596 -0.00734359 -0.00140423 -8.28011 0.0957075 7.77969 138 2 H 12.5138 5.31741 17.1732 0.00259677 -0.00159847 -0.00164258 -1.98772 -3.51035 3.29089 139 1 O 18.4417 18.5722 1.48376 -0.000335922 0.0014869 -0.00680258 -5.75244 -9.86164 -0.891952 140 2 H 17.5921 18.4181 0.979698 -0.0175042 0.00960194 0.0192156 -0.352014 2.77593 3.84007 141 2 H 18.981 17.7305 1.49306 -0.0226935 -0.0130092 0.00421051 -1.25196 1.18852 0.595027 142 1 O 16.1104 4.70321 23.3471 -7.11007e-05 0.000539728 0.00566898 1.04312 1.47984 -14.7809 143 2 H 16.4626 3.7841 23.1719 0.000423805 -0.00246298 0.0210961 -1.3878 -0.680092 3.58269 144 2 H 15.1123 4.67386 23.3961 -0.000435964 0.00133472 0.00377376 0.288969 0.929159 3.97804 145 1 O 23.4341 14.8672 17.6435 0.003665 -0.00581416 -5.7278e-05 -12.988 10.474 4.28136 146 2 H 24.3188 15.1257 17.2562 0.00908719 -0.0226397 0.000500531 1.11289 -2.60765 4.43965 147 2 H 23.1867 15.5103 18.3679 0.00585983 0.0109418 -0.0138338 1.02198 -1.17332 0.952095 148 1 O 24.2638 5.07157 5.90666 0.00507899 -0.00100506 0.00319748 17.2637 8.79277 5.99521 149 2 H 24.3468 5.46773 6.82082 0.0255051 -0.0296633 0.0140315 -4.90903 -4.19307 -0.594384 150 2 H 0.261984 5.05785 5.46671 0.00510884 -0.0384744 0.00392816 -2.04891 -2.84295 1.76679 151 1 O 14.1441 17.8806 3.05845 0.00626433 -0.000522072 0.00570548 9.00019 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1388 2 H 12.4287 24.297 14.4371 -0.00248294 -0.00658769 -0.000615517 0.0535227 -1.7518 3.93604 1389 2 H 11.5164 0.608141 15.0432 0.00508692 0.00404602 -0.00938711 -0.909725 -1.3334 0.692326 1390 1 O 19.233 12.3868 21.6509 0.00547284 -0.00472893 0.00231196 -6.69891 3.58794 -1.5892 1391 2 H 18.5729 11.6593 21.8364 0.0195476 -0.0214771 -0.011994 4.79878 -0.950434 4.99369 1392 2 H 19.6121 12.7207 22.5137 -0.0216631 0.00497195 0.0108049 3.79414 -0.795211 -4.07506 1393 1 O 6.16473 1.70473 21.9701 0.00249192 0.00456482 -0.00179872 16.7872 -3.99174 -16.3813 1394 2 H 6.32224 2.36724 22.7021 0.0392121 -0.0201999 0.0130837 -5.69089 -5.87021 -1.68264 1395 2 H 6.14914 0.781669 22.3538 -0.00766874 -0.00638257 -0.028016 -16.3702 1.7294 -2.7593 1396 1 O 3.67426 14.4357 19.7327 0.00153243 -0.0061366 -0.000160956 2.14472 -25.2 1.95658 1397 2 H 3.83007 15.2011 19.1087 -0.00351824 5.5885e-05 0.00582887 -6.84706 7.41886 9.84005 1398 2 H 4.5534 14.0655 20.032 0.00419643 -0.0100141 -0.0119529 3.30826 6.09093 -1.00111 1399 1 O 15.1511 2.07601 14.3097 -0.00181231 -0.00526824 0.000451471 -4.10662 -2.96529 -6.20841 1400 2 H 14.6453 2.79259 14.7895 0.000117209 0.0102995 -0.0202051 3.90667 -2.38706 3.91553 1401 2 H 15.6957 1.55549 14.967 0.000152882 0.014805 0.0151263 4.97054 -0.633773 -7.35852 1402 1 O 15.3165 3.94133 1.43826 0.0139081 -0.00416269 -0.000876082 4.44039 -2.17581 -4.2273 1403 2 H 15.1057 3.43715 0.601071 0.00967045 -0.00126315 -0.00184626 -2.76386 -0.284343 0.659294 1404 2 H 14.4843 4.37293 1.78577 0.0140598 -0.0110081 0.00871148 2.78543 3.80421 -0.108168 1405 1 O 11.3162 12.2847 0.274266 -0.00359056 -0.00947604 0.00478881 5.341 9.48581 2.86305 1406 2 H 10.9881 12.9153 24.4707 -0.00669059 -0.00637089 0.00867578 -3.84874 0.0459918 1.75105 1407 2 H 11.2897 12.7365 1.16573 0.0145856 -0.00800423 0.00487929 -4.24594 -2.69721 0.818444 1408 1 O 2.04844 13.2432 15.6539 6.13228e-05 0.00291709 0.000650927 0.692212 5.85395 -0.414407 1409 2 H 1.27936 12.8916 15.1206 -0.0100064 0.0160689 0.00601192 1.40129 -4.84821 2.82022 1410 2 H 2.90625 13.0015 15.2009 -0.0064939 -0.0279645 0.00414544 -1.8783 2.64128 0.476116 1411 1 O 15.6076 6.97795 3.83012 0.00267408 -0.00307231 0.00795485 7.40126 -8.34293 -1.96013 1412 2 H 16.2773 6.24793 3.69523 -0.00182895 -0.00319076 -0.0155891 0.930233 1.77227 -0.0347245 1413 2 H 16.0712 7.86348 3.80864 0.00274844 -0.00309428 -0.00282539 -3.02979 0.997308 0.0324893 1414 1 O 21.7977 24.1426 22.7862 -0.000456314 -0.00632501 -0.00424125 13.9978 3.89072 4.96162 1415 2 H 22.399 23.8297 23.521 -0.00931929 -0.00484005 0.00395121 -5.0266 1.41114 5.15847 1416 2 H 21.4608 23.3538 22.2726 0.0154621 -0.0068352 -0.0144351 -3.67871 -1.00204 6.89834 1417 1 O 9.22246 21.3753 20.3756 0.00262164 0.00176733 0.0025836 7.67873 -2.4479 -2.76662 1418 2 H 10.114 21.7796 20.5784 0.00761619 -0.00659959 -0.00151361 1.58823 -4.47408 2.26992 1419 2 H 9.35071 20.4621 19.9894 -0.00736495 0.00581667 -0.0109406 -3.07556 -0.506815 1.33142 1420 1 O 23.6926 0.588825 21.5456 0.00100109 -0.000384323 -0.0058662 -4.926 5.2411 -2.13219 1421 2 H 23.4367 0.831118 20.6101 -0.00747658 0.00111472 -0.00341796 -1.54019 3.94498 1.33931 1422 2 H 22.9456 0.0813632 21.9746 0.00592899 -0.00390737 -0.000873194 -1.30105 2.32887 0.176778 1423 1 O 3.81564 19.4308 22.6602 -0.00768261 0.00427289 0.000253109 8.83478 -1.65463 -2.35498 1424 2 H 3.13056 19.882 22.0887 0.00674515 0.00339614 -0.0181603 1.32793 -1.51306 0.11483 1425 2 H 3.56879 18.4695 22.7802 -0.00782122 0.00288817 -0.00902508 1.3111 0.283588 2.7862 1426 1 O 12.9273 10.3223 24.3425 0.00981878 0.00182082 0.000770489 14.1839 11.1184 -1.75092 1427 2 H 12.5061 11.2005 24.5681 -0.0236942 -0.00822558 -0.021978 -9.90742 -9.98707 2.64647 1428 2 H 13.2045 9.85964 0.284793 0.00980642 0.0253013 0.0140035 -4.74328 -3.32614 -2.54614 1429 1 O 5.289 21.699 15.0856 -0.00313001 -0.00154321 0.000919467 -1.03322 -2.79187 -1.44108 1430 2 H 5.053 22.6635 14.9699 0.0091439 0.00310212 0.0125639 0.642881 -0.366383 3.24342 1431 2 H 4.93078 21.1734 14.3143 0.00784864 0.0153512 -0.015995 0.463068 2.68822 -0.132844 1432 1 O 12.2325 15.3282 11.699 -0.00382363 -0.000436433 0.00907021 5.26913 -5.29503 -0.479473 1433 2 H 11.7272 14.6665 12.2524 -0.00731309 -0.0151583 -0.0112509 -1.27329 3.60722 0.429783 1434 2 H 13.181 15.3692 12.012 -0.0041863 -0.0125548 0.0125392 -0.231983 -0.501002 0.495947 1435 1 O 6.20725 15.3893 24.296 -0.000793174 0.00448244 0.00440284 -15.3855 -5.19025 3.14766 1436 2 H 6.8051 16.1623 24.5071 -0.00731217 0.0134748 -0.00893869 2.86106 -2.40498 -6.48126 1437 2 H 5.29328 15.7266 24.0714 -0.00642277 -0.00779575 0.00773097 0.986664 2.73891 -1.10235 1438 1 O 3.48943 12.1826 17.9764 0.00101992 -0.00087887 -0.00513635 2.10055 4.40326 -2.05833 1439 2 H 2.95748 12.6958 17.3032 -0.000908498 -0.00717495 -0.00876993 -0.63349 -2.93402 -1.77748 1440 2 H 3.59037 12.7286 18.8078 -0.0174483 -0.00259833 -0.00148631 -3.91579 0.821802 -1.02603 1441 1 O 24.5746 21.7926 23.1514 0.00139482 -0.000806128 -0.00463354 3.42235 -4.1106 5.98771 1442 2 H 0.615124 22.0976 23.3025 -0.00140651 0.0168436 -0.0211794 -1.41852 -0.375882 1.3597 1443 2 H 24.0183 22.0185 23.9508 0.00710143 0.00483583 -0.00194844 -2.59288 3.96003 -2.98199 1444 1 O 3.1073 15.6742 1.18514 0.00347538 0.00382196 -0.00138781 0.479059 9.22811 7.25176 1445 2 H 2.8553 16.6312 1.0432 0.0292483 0.00867025 -0.0162489 -0.475957 -1.67351 1.53613 1446 2 H 3.91947 15.6262 1.76616 0.013611 -0.00846149 -0.0161505 -1.99514 -2.3215 1.1006 1447 1 O 6.07598 19.0124 24.4482 0.00288336 -0.000201635 0.00343406 -11.4719 -4.03738 -7.49504 1448 2 H 5.29471 19.1178 23.8334 0.00695917 -0.00904317 -0.00364052 2.55166 -2.73332 -4.49508 1449 2 H 6.77471 18.4506 24.0058 0.00174125 -0.0153587 0.020326 3.40479 3.64097 3.911 1450 1 O 9.7716 17.4357 11.8566 0.00180524 -0.00340606 0.0055645 -5.378 -0.787947 3.07369 1451 2 H 9.35211 17.1065 12.7022 0.014824 -0.0149787 0.00782394 -1.93366 3.33159 -0.154789 1452 2 H 9.10114 17.9633 11.3354 -0.00242453 0.0152963 0.0294592 3.46074 0.0944064 -0.218368 1453 1 O 6.69481 8.75967 1.66315 0.0011524 0.00977043 -0.00189945 1.39233 -4.30318 -7.04688 1454 2 H 6.84223 7.96129 2.24655 0.00297634 0.00375562 -0.0101466 -0.427006 3.56732 4.49847 1455 2 H 7.50917 9.33937 1.67965 0.00580079 0.00385217 -0.0077521 -3.31336 4.0542 2.31832 1456 1 O 16.6398 13.8736 20.4735 -0.00430444 -0.00486788 0.00052789 -8.56318 -0.066525 -6.51595 1457 2 H 16.5894 12.9982 19.9932 0.00998053 -0.0128437 0.0131223 4.9269 -2.04246 4.86571 1458 2 H 15.7697 14.0527 20.932 -0.00739293 -0.0124214 -0.00185607 -0.563287 -3.73246 0.632517 1459 1 O 20.7862 14.0327 16.6408 0.00118974 -0.00342003 -0.00126112 -4.07851 12.0258 9.70739 1460 2 H 20.3037 13.9698 17.5141 0.000701695 -0.0141299 -0.00203812 4.97379 -6.68302 2.64364 1461 2 H 21.7141 14.371 16.7963 0.000539264 -0.00287566 0.00303481 0.219421 0.59044 -2.12961 1462 1 O 13.9444 8.7046 1.65846 -0.0021241 0.0010966 -0.00526442 -4.90975 10.1406 -11.8733 1463 2 H 14.1942 9.36975 2.3618 0.00327418 -0.00567894 -0.000433113 1.605 -1.85835 0.607026 1464 2 H 14.7115 8.58085 1.02939 -0.00394545 0.00142923 -0.00794968 2.6996 -7.29506 4.52889 1465 1 O 23.6203 9.00563 20.1731 0.00873847 0.0028548 0.00495068 5.36829 -0.0903059 10.8765 1466 2 H 22.9231 9.25882 20.8434 -0.0100084 -0.0104721 -0.00921819 -4.51153 -3.46818 -5.67714 1467 2 H 23.979 8.09844 20.3919 -0.00350692 -0.00544973 -0.00835609 -0.549587 -0.418556 -3.91482 1468 1 O 3.59276 0.500151 2.35032 -0.00130125 0.00460533 0.00390579 -14.2851 5.71024 2.94046 1469 2 H 3.04178 0.412489 3.17993 -0.00430295 0.00270369 0.00201264 2.01573 3.14946 2.37415 1470 2 H 4.43991 -0.0200321 2.45641 -0.00928598 -0.0098494 -0.000992497 -2.44157 -1.41208 -2.88746 1471 1 O 21.585 23.3534 13.1392 0.00235768 0.00433987 0.0073874 1.25798 -6.93354 3.58045 1472 2 H 22.2627 23.6059 12.4489 -0.00891313 0.020749 0.00200763 -5.23069 2.75743 -2.33853 1473 2 H 21.9648 23.5075 14.0511 0.00605962 0.0126876 0.0046933 1.60182 4.16432 -1.42059 1474 1 O 10.9062 17.2887 4.81275 -0.00103682 -0.000873536 0.00599767 7.16321 -0.860841 3.9921 1475 2 H 11.4528 16.4924 5.0711 -0.00486945 -0.00648798 -0.00226846 -4.33142 -2.83105 0.755512 1476 2 H 9.95844 17.0079 4.66311 -0.00425506 0.0066974 0.0105376 0.353348 4.14945 -5.59911 1477 1 O 9.207 16.3416 21.8274 -0.00589385 0.00116077 0.00588133 -5.22917 6.11252 0.776726 1478 2 H 10.0302 16.767 21.452 -0.0106571 0.0176157 0.0133747 1.34285 -5.11327 -0.278834 1479 2 H 8.46178 16.4162 21.1651 -0.00752996 0.00622755 0.00791278 1.6191 -3.44404 -2.4623 1480 1 O 11.6503 9.26454 22.022 -0.0034552 -0.000970603 -0.000932306 4.01427 6.73109 -3.87959 1481 2 H 10.9851 9.70253 21.4177 0.00217194 -0.00403091 -0.0097726 -3.33472 0.494906 4.22675 1482 2 H 12.0284 9.94448 22.6498 -0.0225717 -0.00116811 0.0111678 -1.83867 -1.66965 1.32633 1483 1 O 10.1226 8.62278 24.1944 -0.00117623 -0.00604826 -0.00973585 4.09486 0.328109 -2.35934 1484 2 H 10.6487 8.58621 0.144273 -0.00567543 -0.00993816 -0.00682698 0.0495874 -0.609698 -0.163905 1485 2 H 10.7399 8.7955 23.4272 0.00306652 -0.00178823 -0.00568572 0.65688 -1.78803 -0.0773601 1486 1 O 20.952 22.0363 21.7371 0.00255115 0.000791939 0.0016145 -11.914 -10.7062 -14.5303 1487 2 H 20.3493 21.3868 22.2001 0.00924872 -0.0119048 -0.0069799 4.39431 -4.2388 -0.669665 1488 2 H 20.5538 22.2907 20.8561 0.0038991 0.00199654 0.00107215 -2.55 -3.99366 -1.05617 1489 1 O 4.15528 21.5682 18.9387 0.00352213 -0.00276227 -0.000241162 -10.1536 -8.27717 4.71293 1490 2 H 4.21686 20.6908 18.4633 -0.0300988 -0.0081228 0.00474683 0.901512 3.32497 -0.611269 1491 2 H 4.22787 21.4189 19.9245 -0.00380832 -2.81777e-05 0.000966005 1.75848 -0.421441 -0.0120735 1492 1 O 1.92174 24.7184 0.371819 0.00174066 -0.00220407 0.0058491 -1.40878 1.1092 -3.7504 1493 2 H 2.50209 0.129243 1.12443 0.0173218 0.0118812 -0.0116631 0.436825 0.328141 -3.13509 1494 2 H 1.04396 0.296032 0.409336 0.000937119 -0.00409186 0.0172088 -2.05361 -4.65672 5.34501 1495 1 O 12.2477 16.5821 15.6721 -0.00472369 0.00472111 -0.000784431 3.66932 -9.23651 -0.646514 1496 2 H 12.1582 16.9534 14.7482 0.00299909 0.0127831 0.00144605 -1.43819 3.58729 2.13077 1497 2 H 12.7841 17.2117 16.2337 0.00836082 -0.00987785 0.00356497 -8.2123 0.956192 4.56282 1498 1 O 3.78377 16.7842 18.6785 6.31681e-05 0.00103446 0.00479407 5.59074 12.9014 -15.8649 1499 2 H 3.33703 17.6533 18.8897 0.00884681 0.00526742 0.00711306 0.675817 -0.331519 3.26766 1500 2 H 4.5769 16.9508 18.0931 -0.0126073 -0.00801292 -0.0153536 -2.93048 3.27345 -2.08585 1501 1 O 10.8453 4.46387 16.0717 -0.000848168 0.00331905 0.000414546 4.27912 1.34754 -10.713 1502 2 H 10.3519 3.81259 16.6478 0.0075285 0.00760522 0.0128385 -3.01489 7.70421 4.10401 1503 2 H 10.1905 5.05133 15.5967 -0.00752286 0.00879027 0.0158966 5.34963 7.81499 3.48542 1504 1 O 9.60434 18.5918 19.1987 -0.00260373 -0.000914874 0.00411463 -2.04784 -0.802974 2.9804 1505 2 H 10.4848 18.119 19.1719 0.00712698 0.0175198 -0.0106273 -0.801537 1.90889 1.92219 1506 2 H 8.86521 17.9255 19.1025 0.0106064 -0.0130439 -0.0160356 0.689386 1.36129 2.2879 1507 1 O 18.0507 8.51262 0.125702 -0.00439066 -0.00211398 0.000306608 4.06277 5.14326 -6.05771 1508 2 H 17.1329 8.11634 0.128062 -0.0175499 0.0276064 8.43938e-06 5.75781 -5.96723 3.3477 1509 2 H 18.204 8.99313 24.162 0.00530199 0.00756456 0.00712178 -5.56463 2.09632 0.222001 1510 1 O 20.046 14.1624 23.9848 0.0036649 -0.00478065 -0.00518497 -3.74628 -5.86683 -8.81968 1511 2 H 20.6223 13.4519 24.3882 -0.00656875 -0.0125106 -0.00354252 1.45761 5.01047 5.49973 1512 2 H 20.5687 14.6644 23.2962 0.0110905 -0.0139315 -0.00658458 2.12325 3.65442 4.65974 1513 1 O 23.2707 23.8525 15.3218 -0.00424981 0.0059747 -0.00494339 -1.45919 -0.85303 5.31602 1514 2 H 23.7902 24.7062 15.2946 -0.0265075 0.0204504 0.0158335 -4.67994 -0.491925 -0.519663 1515 2 H 23.0082 23.652 16.2654 0.00205353 -0.0246037 -0.00940546 -0.362712 3.29014 -1.56463 1516 1 O 11.9954 21.2386 20.8951 -0.00697705 0.00110687 0.00352746 7.55358 2.00382 -5.14409 1517 2 H 12.561 20.4212 20.7884 -0.0278131 -0.0124675 -0.00539397 2.73477 4.00435 -2.33475 1518 2 H 12.1242 21.8383 20.1056 0.0253783 0.0168784 0.020485 0.636703 -1.24292 3.4877 1519 1 O 24.0788 0.421268 3.53492 0.00730514 0.00609153 -0.00676334 0.39979 -6.33134 7.17833 1520 2 H 23.4376 1.0343 3.07389 -0.0162717 -0.00691709 0.0081936 1.46672 -2.7521 0.26493 1521 2 H 23.971 24.3941 3.17534 0.00982153 0.00140701 0.00390052 -0.0160063 -1.76492 4.92551 1522 1 O 11.2234 16.7884 0.53004 -0.00136589 -0.0059994 8.37794e-05 4.71036 -2.08831 5.14976 1523 2 H 10.6723 17.2961 1.19188 0.016171 -0.0137636 0.0210447 -1.78326 -1.78259 -3.07346 1524 2 H 12.0817 17.275 0.368173 0.00310378 -0.0140843 -0.00209689 -3.06158 4.12302 -3.36046 1525 1 O 1.91002 22.8494 18.2928 -0.00435909 0.00855297 0.00237831 -12.0522 -2.07541 1.48454 1526 2 H 1.92602 23.7097 18.8019 0.00326523 0.00418179 0.0100118 0.93207 0.676675 -1.95504 1527 2 H 2.6822 22.2807 18.5753 -0.0154671 -0.00547159 0.00544989 2.6026 2.93415 -5.73534 1528 1 O 19.6089 16.1016 1.10977 0.00553313 -0.00805312 0.00198464 -0.502957 5.25126 -12.7385 1529 2 H 19.9509 15.4928 1.82528 0.00835859 -0.000601033 0.00729119 0.839657 8.4717 5.39217 1530 2 H 19.5901 15.6132 0.237632 0.0270345 -0.00937947 0.00198628 0.695463 -7.58807 4.90264 1531 1 O 19.9368 0.954423 22.0088 0.00365538 0.00455694 0.00228768 -11.2151 3.25842 -1.44636 1532 2 H 20.5176 0.230402 22.3802 -0.0047184 -0.00803896 -0.00845262 4.02766 5.05599 -0.273348 1533 2 H 20.13 1.06991 21.0347 -0.00729969 0.00494485 -9.44016e-05 0.0655986 4.35867 0.862155 1534 1 O 17.8755 16.9425 20.5698 -0.000152745 0.00419981 -0.00399117 -1.10933 -5.19784 6.17096 1535 2 H 18.1007 16.381 21.3657 -0.00901494 -0.00285114 -0.00614985 0.0503817 -1.31277 -0.735309 1536 2 H 17.7015 16.3507 19.783 -0.0300714 0.00924822 -0.00147286 -1.17 3.74989 0.398313 ITEM: TIMESTEP 50072 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0294584 24.8638 -0.0294584 24.8638 -0.0294584 24.8638 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2894 23.096 20.9935 0.00313847 -0.000985315 0.00356439 4.55673 5.5458 -1.73277 2 2 H 18.1939 23.413 20.7089 0.00840844 -0.000227752 0.0202705 -0.152025 -1.70219 -1.19214 3 2 H 17.3403 22.736 21.9248 -0.0129311 -0.00518082 0.00308931 -0.643668 7.15197 1.85376 4 1 O 2.2215 19.1726 19.4012 -8.96233e-05 0.000517974 -0.00249625 -1.98003 -9.40127 2.3254 5 2 H 2.06362 19.479 18.4628 0.00720672 0.0137161 0.000342805 6.44785 2.95069 0.806226 6 2 H 2.06764 19.9339 20.0307 0.00926288 -0.00427469 0.00596753 1.81817 -2.07979 1.72541 7 1 O 4.20393 2.99589 0.978725 0.00013389 -0.00480047 0.00338317 3.6126 6.94947 0.301172 8 2 H 3.77993 2.50587 1.74004 0.00164401 0.0067919 0.012043 0.273933 -6.05308 -4.8091 9 2 H 3.4928 3.41646 0.415771 -0.0013167 -0.0147884 -0.00268232 -0.138301 -0.739223 0.191953 10 1 O 6.77997 23.0461 24.7904 -0.000382808 0.00115405 -0.00684457 1.85414 11.8409 2.21794 11 2 H 7.07147 22.2334 0.400951 -0.0255368 -0.0154354 -0.0186796 -5.02379 -3.06579 -8.06385 12 2 H 7.53448 23.3747 24.2226 0.0144137 -0.00564309 0.00842935 -2.08423 -6.2035 -4.6816 13 1 O 7.50748 2.59245 4.35889 -0.00475951 0.000108305 -0.00063096 6.03832 -10.7485 0.030809 14 2 H 8.45378 2.31028 4.20266 0.000802473 0.00289971 0.0263019 -2.26491 -1.36932 -2.98969 15 2 H 7.12374 2.06622 5.1174 -0.0225079 0.00410417 -0.00650069 2.55637 -0.690448 -0.0651143 16 1 O 17.704 15.0383 22.8092 0.00758275 -0.000105009 -0.00494103 1.69477 -0.883454 -6.01749 17 2 H 18.5495 14.6317 23.1546 0.0144503 0.00636759 -0.013403 -0.80759 1.40598 2.46159 18 2 H 17.3787 14.5133 22.023 0.00023289 -0.00651567 0.00206783 2.15955 -2.93785 1.13734 19 1 O 14.1552 22.5579 22.957 -0.00476404 -0.00349063 -0.00639607 10.2697 -5.51815 -2.15993 20 2 H 14.6221 21.7848 23.3858 -0.002092 -0.0125774 -0.0251058 -2.49968 -0.871636 -0.122727 21 2 H 13.9654 22.3429 21.9992 -0.0201789 0.01208 -0.00708862 -2.27748 -1.17175 1.83652 22 1 O 16.5872 1.88507 22.1708 0.00121647 0.00729447 -0.00497583 10.7068 0.0183541 0.503784 23 2 H 16.2728 2.53075 21.4753 -0.0138929 0.0107623 0.00472498 -1.90806 -3.17443 -0.590612 24 2 H 17.5731 1.74847 22.0772 -0.000636915 0.00740386 -0.0271981 -0.530106 1.59356 -2.19409 25 1 O 1.17524 3.78282 0.171853 -0.000978583 0.00515259 0.00169803 1.56019 -4.92186 -0.760211 26 2 H 0.684768 3.2942 24.3439 -0.0145045 0.0103664 0.00704763 -5.03421 1.39647 3.08663 27 2 H 1.30802 4.7352 24.7915 -0.00381508 0.0067913 0.00512314 -0.487864 -0.0573271 0.738347 28 1 O 6.27379 14.0092 3.82885 -0.00106415 -0.00205875 -0.00718865 -2.58812 2.96639 -2.05994 29 2 H 6.92689 14.0602 3.07362 -5.63507e-05 -0.0043203 -0.00679488 -0.66504 -5.27374 -0.910823 30 2 H 5.65688 14.7949 3.78951 0.0252732 0.019955 0.0140557 6.09087 0.101752 -0.0516546 31 1 O 8.92247 1.08289 21.5812 0.00544154 -0.00661601 -0.00237572 -10.2875 -4.17176 -7.44494 32 2 H 8.98722 1.02537 20.5853 -0.00953969 -0.0421229 -0.00156747 4.20787 0.452819 3.40143 33 2 H 7.99476 1.35109 21.8399 0.0079964 -0.00129524 0.00222857 -0.636609 3.74064 -5.10755 34 1 O 7.87894 8.83996 6.19823 -0.00543894 0.00156278 -0.00150123 1.59474 -10.5537 0.638922 35 2 H 8.52897 9.5324 5.88601 0.00139155 -0.00258173 0.00275205 1.9878 -1.57218 2.58672 36 2 H 7.38376 9.18338 6.99595 -0.00156579 0.00105506 0.00143594 -2.25657 -0.57945 -1.53033 37 1 O 7.59919 8.98004 23.9827 0.00619495 -0.00508417 0.00583789 -2.01227 7.34256 -3.65149 38 2 H 7.2219 8.67885 24.8581 0.00284217 -0.0047007 0.00480436 -4.26217 5.65108 -0.264358 39 2 H 8.59734 8.93509 24.0168 0.00680974 0.00993616 0.0149468 -1.12083 -2.27749 3.41386 40 1 O 17.2164 0.426282 15.5073 -0.00335463 -0.00236198 0.00232493 -6.24918 -1.89246 1.11832 41 2 H 17.4896 0.0894803 14.6065 -0.00515236 -0.0234249 0.00936779 0.598213 2.51033 0.714752 42 2 H 18.0045 0.410347 16.1222 -0.00275192 0.00850697 0.00222922 -0.158584 2.0433 -0.636873 43 1 O 19.9306 1.86471 2.94237 0.00426347 -0.000372026 0.00177684 -11.1971 -6.46867 -0.321542 44 2 H 19.2083 2.14868 2.31217 -0.00690837 -0.00517783 0.0120533 -4.38163 1.05637 5.82694 45 2 H 19.7782 0.915947 3.21824 0.000131677 0.00658403 0.0243714 4.11401 -0.422325 -2.44132 46 1 O 23.7275 1.0195 6.20953 -0.00409081 -0.00410763 0.00722314 -1.41578 2.38546 -10.505 47 2 H 23.9942 0.711654 5.29651 -0.0121412 -0.0277584 0.0125841 -6.29203 0.415791 -0.838356 48 2 H 22.9453 1.63792 6.13739 0.0010051 0.00160874 -0.00258272 0.0467282 0.222813 3.65504 49 1 O 22.3032 8.87928 12.4088 0.00437184 0.00462394 -0.000793849 7.46435 4.16964 6.37803 50 2 H 22.2606 7.88124 12.4488 0.00729179 0.00360039 -0.0176093 0.88283 0.682546 -6.35634 51 2 H 21.5158 9.26595 12.8884 0.00376362 -0.00565339 0.00700369 -3.27119 -3.72423 -3.36901 52 1 O 2.512 4.15903 22.1231 0.00225264 0.00261052 0.0028166 1.76693 -0.664083 -6.31083 53 2 H 1.70715 3.59547 22.3079 -0.0071595 0.0136079 -0.0032707 1.40323 -0.156266 1.67375 54 2 H 2.9093 3.89481 21.2446 -0.00401736 0.0079889 -0.00192148 0.457299 -1.28577 0.379663 55 1 O 5.30445 9.30086 4.11931 0.00330723 0.00427959 0.00140496 -3.77632 3.79928 9.61769 56 2 H 6.17829 9.742 4.32257 -0.00178415 0.0168082 -0.00269825 -0.51423 0.874043 -1.94467 57 2 H 5.05934 9.47086 3.1651 -0.00289626 -0.000548067 0.00188332 -1.88897 -2.14217 0.761175 58 1 O 11.3267 10.4182 8.4123 0.00111845 -0.00368428 -0.00740107 5.45057 6.98888 4.76946 59 2 H 11.2579 10.3299 9.40577 -0.0166616 0.00084849 -0.00797309 -0.179041 -8.41679 -1.34666 60 2 H 10.5304 9.99176 7.98394 0.00446073 0.00158607 -0.019407 2.77601 1.48571 -4.2308 61 1 O 6.31893 13.9408 20.2274 0.000801469 0.00295796 -0.00131711 6.85849 8.3581 3.04883 62 2 H 6.40809 14.0818 21.2131 -0.0156507 0.0225364 -0.00238144 -1.75908 -0.695151 -1.03549 63 2 H 6.98451 13.258 19.9269 -0.00195139 -0.0117091 0.0252063 -6.682 -4.41403 3.11458 64 1 O 19.7945 23.9911 3.33673 -0.00163439 0.005763 0.000583184 1.67081 7.034 3.23958 65 2 H 19.8195 23.8085 4.31935 -0.0132921 0.00135645 0.0003134 -0.249726 1.43644 0.0186371 66 2 H 19.0689 23.4477 2.91518 0.0016715 0.00924411 -0.0101864 -1.64065 2.67841 1.1196 67 1 O 20.8797 8.49713 0.104852 0.000676808 0.00207883 -0.00106151 -1.96023 -4.50453 -7.61996 68 2 H 21.26 8.81917 0.971574 0.0292557 -0.00956645 -0.00897144 -2.91785 -0.57927 -1.96444 69 2 H 19.968 8.11799 0.261345 0.00707384 -0.00351252 0.0244402 -1.01362 4.6031 -4.96637 70 1 O 4.53358 5.31144 2.72099 0.000367013 0.00312497 0.001086 -6.14954 6.28757 -11.8798 71 2 H 3.92617 6.07403 2.49957 0.00109192 0.00104002 -0.00919257 -1.7536 -1.2931 -1.62261 72 2 H 4.53851 4.65866 1.96378 0.0144194 0.00226309 0.00159135 -1.11059 -1.79915 1.76977 73 1 O 24.0555 8.84487 2.58171 0.00107244 -0.000928976 0.00598903 -13.3413 -1.84843 3.33286 74 2 H 24.2041 7.86435 2.70818 0.011202 0.00267743 0.0238637 6.21725 2.09439 0.74051 75 2 H 24.2812 9.32791 3.42745 0.0167243 0.0191699 -0.00940209 -0.534697 2.36774 -3.81428 76 1 O 10.4076 14.2303 13.8016 0.00596406 -0.000805323 -0.00174511 5.82377 8.564 -3.84056 77 2 H 9.90428 14.3829 12.9514 0.00457682 -0.00234891 -0.00148907 -5.38163 -3.12269 2.52051 78 2 H 10.0183 14.7987 14.5261 0.00684797 0.000571336 -0.00200576 -1.11339 -3.82664 2.37807 79 1 O 17.1936 10.034 6.14164 -0.00115804 0.000734344 -0.00343646 4.22241 -1.53605 16.7069 80 2 H 17.1461 10.2634 7.11357 0.0302957 0.0045011 -0.00254772 2.47946 0.410519 -1.44761 81 2 H 17.4951 9.08654 6.03719 0.00642456 0.00359669 -0.00989497 -1.69502 -0.258677 -0.674608 82 1 O 9.88412 14.2652 23.8014 0.00533386 0.0068948 -0.00263468 -1.24783 -0.205352 -2.33134 83 2 H 9.45786 14.455 22.9172 0.00418353 -0.00180899 -0.00423712 2.85761 3.83763 -0.518466 84 2 H 10.1326 15.1269 24.2433 -0.00390543 0.0118578 -0.00653286 2.77093 -2.39726 2.21723 85 1 O 9.8318 10.7043 5.9811 0.00109212 -0.00122157 0.00234075 -2.93543 3.71064 -4.1214 86 2 H 10.6276 10.4417 5.43582 -0.00832978 -0.021422 -0.00212704 0.710789 -2.55187 4.6748 87 2 H 9.40534 11.5145 5.57958 0.0230122 0.0134809 0.00817985 6.80094 0.260329 -3.23136 88 1 O 17.4833 2.34055 1.68815 -0.00180525 0.000330777 0.00221642 4.64368 5.51647 -10.3065 89 2 H 16.7897 3.05465 1.59574 -0.00440403 -0.00379681 -0.0129201 -2.4925 -2.79855 2.5443 90 2 H 17.0605 1.44539 1.54854 0.00357885 -0.00347947 0.00866758 1.87804 -1.4106 7.32856 91 1 O 21.2125 9.25537 2.58221 -0.00316865 -0.00298246 0.00364184 10.934 12.6267 12.6719 92 2 H 22.2062 9.18761 2.6683 -0.00338924 -0.0105327 0.00308385 0.394767 -1.44106 0.844318 93 2 H 20.7788 8.60896 3.20955 -0.00786172 0.00219392 0.00614022 -0.522255 -4.99772 -6.23038 94 1 O 7.46067 11.5795 19.7245 -0.00711802 0.0045078 0.00513724 7.53304 3.75196 -8.97407 95 2 H 6.85268 11.1068 20.362 0.000349552 -0.00921545 0.00247015 4.29311 1.11485 2.77716 96 2 H 7.06531 11.5548 18.8066 -0.00625366 0.00261221 0.0045468 -2.32542 -3.75835 0.760996 97 1 O 0.689223 17.1322 20.4379 -0.00354857 -0.000476101 -0.000306313 8.53988 -10.1606 0.00819463 98 2 H 24.6413 17.2427 20.1195 -0.00282268 0.012961 0.00146132 1.20921 2.68788 0.562452 99 2 H 1.28008 17.7848 19.964 0.00504837 -0.00901985 -0.00189028 0.846745 2.75344 5.82313 100 1 O 9.5307 15.9811 16.2849 0.00093109 0.000730756 -0.00159483 7.17357 3.67233 -4.41169 101 2 H 10.4926 16.0733 16.0287 0.00948368 -0.00855821 0.026381 0.222077 2.3527 8.50469 102 2 H 9.39325 15.1097 16.7554 -0.0195962 0.00569838 0.00211543 -1.94389 0.813826 -2.2517 103 1 O 1.2867 10.3327 18.2653 -0.00104205 -0.00014135 0.00648249 4.15459 -0.219367 4.72505 104 2 H 2.09979 10.8366 17.9747 -0.000497438 0.000788547 0.00876826 1.44591 -0.934961 2.0615 105 2 H 0.54318 10.9759 18.4467 0.00191503 0.00035481 0.0182845 -0.52695 0.0785542 -5.23733 106 1 O 3.37544 16.8888 23.3214 0.00201411 0.00777807 0.00305509 -2.21919 -2.36638 -2.58088 107 2 H 2.61973 17.0891 23.9446 0.00278663 -0.00422739 0.008253 0.357567 1.05465 -0.607315 108 2 H 3.07731 16.2209 22.6399 0.00638273 0.0070232 0.00151905 -0.923766 0.402901 -0.2856 109 1 O 19.5724 9.80586 10.4637 -0.00355273 -0.00169327 -0.00188818 -6.84303 2.80522 -1.67342 110 2 H 18.9043 9.63657 11.188 -0.00424296 -0.0116536 -0.00451057 2.19607 -0.479706 1.81112 111 2 H 19.8329 8.93804 10.0412 0.0145052 0.00151763 0.00206166 -0.949765 1.23079 -0.587433 112 1 O 13.4462 14.0184 17.0405 -0.00308819 0.0119764 -0.00137724 -4.47302 1.2939 -1.6073 113 2 H 13.5945 13.6827 17.9705 0.00246394 -0.00332839 -0.00752857 -0.264208 -1.90018 -1.60257 114 2 H 12.8057 14.7857 17.0614 0.0065302 0.0198244 0.0163472 3.20615 1.45436 2.42954 115 1 O 16.961 9.51471 3.54045 -0.0011154 -0.000422409 -0.00247083 3.54887 -7.86059 -10.8717 116 2 H 17.5421 9.6417 2.73688 -0.00525021 0.00668859 -0.00463902 1.46682 4.3834 1.20326 117 2 H 17.3618 9.9945 4.32065 -0.0104154 0.0144827 -0.00654264 -4.39016 -2.54444 1.93902 118 1 O 21.4601 10.8507 22.9663 0.00480051 -0.0016767 0.000104491 11.9005 -12.3276 10.5439 119 2 H 21.4355 10.1384 23.6673 -0.00706545 0.00182763 0.00357086 -8.09807 -0.208189 0.355138 120 2 H 21.1192 10.4802 22.1026 -0.0144691 0.00383496 0.00507877 -1.88083 5.13199 0.359884 121 1 O 23.1004 15.3596 4.43748 -0.00054093 0.00121609 0.00459107 -2.84201 -7.31706 6.49802 122 2 H 23.5858 15.1283 5.28033 0.0120894 0.00583866 -0.00110336 -3.33085 -7.16533 -0.22954 123 2 H 23.6118 15.0114 3.65215 -0.000531838 0.016503 -0.00246575 1.60495 6.69861 -0.728881 124 1 O 17.7782 10.3433 22.6909 0.00371132 0.00199392 0.00151712 -1.95043 -5.85761 -1.81702 125 2 H 16.8163 10.5606 22.8551 0.00305594 -0.00201987 0.00451774 0.922461 3.55041 0.448689 126 2 H 17.8528 9.74058 21.8967 0.00631501 0.027298 -0.0177739 -3.3388 -0.847955 3.03912 127 1 O 2.74448 13.9759 23.9963 0.00302877 -0.00951292 0.000282392 -3.54926 -2.12683 13.2448 128 2 H 2.85381 14.6571 24.7199 0.00934285 0.000947535 -0.01018 -0.63021 -0.144018 0.0463706 129 2 H 2.23742 14.3777 23.2342 -0.013107 -0.0235315 0.00325512 7.82375 2.18692 -1.81576 130 1 O 8.14997 17.1278 24.335 -0.00504671 -0.000561788 0.00434706 7.69146 3.52706 -4.97957 131 2 H 8.83253 16.9862 0.158358 -0.000797934 0.0054416 0.00183097 -0.698633 2.49525 1.06076 132 2 H 8.55851 16.9355 23.443 -0.000293603 0.0251193 0.000708123 0.389229 0.181484 1.52769 133 1 O 16.0365 6.74352 21.1182 0.00188303 -1.36222e-05 -0.00519535 -3.13142 -7.5337 -3.07024 134 2 H 15.1222 7.13915 21.2023 0.00669703 0.0096528 0.00432805 2.14973 1.85302 8.35266 135 2 H 16.17 6.058 21.8335 -0.000644973 -0.00707626 -0.0111419 4.4716 -0.0657974 -0.982354 136 1 O 13.366 5.30995 17.6972 7.74739e-05 -0.00658395 0.00286648 6.00963 3.81686 -11.9671 137 2 H 13.6203 6.24793 17.9317 0.00443362 -0.00722569 0.00180793 -8.55634 0.483099 7.69732 138 2 H 12.5159 5.31685 17.1711 0.00177893 -0.00305462 -0.00031886 -1.95617 -3.50246 3.0887 139 1 O 18.4397 18.572 1.47966 -0.000505641 0.00121996 -0.00680857 -7.21764 -10.585 0.593241 140 2 H 17.5733 18.4268 1.00255 -0.0174567 0.01073 0.0206003 0.606901 2.64448 2.80247 141 2 H 18.9564 17.7164 1.50011 -0.0230029 -0.012399 0.00429258 -0.205267 1.77063 -0.205866 142 1 O 16.1094 4.70569 23.3499 -4.0535e-05 0.000568146 0.00527745 1.29582 0.680511 -15.2912 143 2 H 16.4617 3.78364 23.1911 -0.000144227 -0.00269593 0.0225397 -1.34938 -0.438551 3.34108 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4.56563 16.9424 18.0759 -0.0137923 -0.00661032 -0.0161185 -2.76001 3.49558 -1.57639 1501 1 O 10.8449 4.46918 16.0711 -0.00074413 0.00336774 0.000152382 3.69625 2.29772 -9.34363 1502 2 H 10.3593 3.82393 16.6605 0.00627835 0.0106731 0.0143289 -3.01896 7.06437 3.05729 1503 2 H 10.1846 5.06357 15.6126 -0.00512076 0.0120075 0.0171558 6.23384 7.67123 2.55737 1504 1 O 9.60241 18.5893 19.2012 -0.00265454 -0.000925633 0.00418498 -1.77596 0.00171592 2.30266 1505 2 H 10.4922 18.1355 19.16 0.00675975 0.0182494 -0.00979308 -0.978171 1.57979 2.11258 1506 2 H 8.87684 17.9114 19.0852 0.0108546 -0.0125009 -0.0149254 0.49072 1.2738 3.08429 1507 1 O 18.045 8.51154 0.128983 -0.0042783 -0.00196903 0.000146455 4.63243 5.98994 -6.19591 1508 2 H 17.1153 8.14378 0.131818 -0.0152497 0.0249629 0.00139804 5.34973 -6.80871 3.34683 1509 2 H 18.2067 9.00198 24.1662 0.00300677 0.00834519 0.00713568 -5.50073 1.65332 -0.165581 1510 1 O 20.0477 14.1571 23.9767 0.00356155 -0.00493745 -0.00541175 -4.24234 -6.01107 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-0.0377793 -1.56237 4.57072 1522 1 O 11.2224 16.7813 0.533144 -0.00123909 -0.00606929 0.000232178 5.0177 -3.11543 6.19592 1523 2 H 10.6885 17.2807 1.21508 0.0152935 -0.0142997 0.0196049 -2.46794 -0.779848 -3.89406 1524 2 H 12.0842 17.2606 0.368372 0.00174429 -0.0122064 -0.00355479 -3.49251 4.94501 -3.66006 1525 1 O 1.90811 22.8554 18.2938 -0.00467329 0.00848904 0.00241928 -11.8717 -3.01383 1.59238 1526 2 H 1.93209 23.7112 18.8099 0.00365089 0.00450189 0.00912728 0.921071 0.859266 -2.32116 1527 2 H 2.66969 22.2734 18.578 -0.0142537 -0.00417578 0.00309349 3.26568 3.31662 -5.62495 1528 1 O 19.6127 16.0927 1.11439 0.00551443 -0.00791951 0.00165086 -1.05676 5.1538 -12.8315 1529 2 H 19.9575 15.4932 1.83633 0.00871597 0.00294811 0.00944965 0.869711 8.62759 4.9957 1530 2 H 19.6155 15.6015 0.243662 0.0272949 -0.0124855 0.00402671 0.519104 -7.36168 4.92447 1531 1 O 19.9384 0.961871 22.0087 0.00336289 0.00464544 0.00224494 -11.2364 3.40162 -1.87504 1532 2 H 20.5117 0.226439 22.3692 -0.00298488 -0.00595073 -0.0085411 4.33074 5.01619 -0.140404 1533 2 H 20.1208 1.07857 21.0327 -0.00721858 0.00667694 0.000255366 0.335963 3.97857 0.823031 1534 1 O 17.8739 16.9455 20.5639 -0.000191765 0.00405604 -0.00383684 -1.8709 -5.89452 5.72351 1535 2 H 18.0903 16.3769 21.3572 -0.00894781 -0.00336558 -0.00645685 0.286333 -1.16143 -0.734614 1536 2 H 17.6699 16.3598 19.7798 -0.0303924 0.0107725 -0.00130237 -0.331911 3.57967 0.425182 ITEM: TIMESTEP 50073 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0263755 24.8608 -0.0263755 24.8608 -0.0263755 24.8608 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2914 23.0924 20.9949 0.00324692 -0.000832316 0.00352174 3.66299 6.1767 -1.61202 2 2 H 18.2008 23.4097 20.7269 0.00830618 -0.000890348 0.0196718 -0.353046 -1.48961 -1.72209 3 2 H 17.326 22.7297 21.9259 -0.0131167 -0.00219352 0.00386567 -0.231359 7.24733 1.88187 4 1 O 2.22391 19.1713 19.397 -0.0001272 0.000281803 -0.00242819 -0.891282 -8.67023 2.93761 5 2 H 2.07473 19.4916 18.4618 0.00975902 0.0147685 0.000712719 5.8375 2.09909 0.97537 6 2 H 2.07984 19.9273 20.0351 0.00985443 -0.00514819 0.00663743 1.01799 -2.12207 1.49308 7 1 O 4.20615 2.99352 0.984945 0.000231629 -0.00461602 0.00339129 3.85812 7.26796 0.240474 8 2 H 3.78377 2.51387 1.75373 0.00172786 0.00420253 0.0100628 0.127617 -6.43154 -4.74868 9 2 H 3.49366 3.40375 0.416101 -0.0013365 -0.0150614 -0.00260969 0.0448451 -0.554355 0.161921 10 1 O 6.78101 23.0448 24.7805 -0.000333983 0.00143399 -0.00678599 1.88835 9.53814 2.42228 11 2 H 7.04621 22.2149 0.383574 -0.0274915 -0.0163948 -0.0218888 -4.35572 -1.53367 -7.36912 12 2 H 7.54967 23.365 24.2272 0.0134809 -0.00807478 0.00643886 -2.43125 -5.5031 -4.92028 13 1 O 7.50402 2.59485 4.36025 -0.004602 -0.000177513 -0.00062762 6.1182 -11.1097 0.239385 14 2 H 8.45509 2.31539 4.23037 -9.58405e-05 0.00232493 0.0249021 -2.064 -1.40406 -3.79296 15 2 H 7.10308 2.07275 5.11269 -0.0213577 0.00376358 -0.0064792 3.01815 -0.956423 0.178226 16 1 O 17.7103 15.0375 22.8016 0.00762998 -0.000121369 -0.00509961 1.7394 -0.365104 -5.99328 17 2 H 18.5623 14.6378 23.1391 0.0141065 0.00691978 -0.0123653 -0.869726 1.24487 2.55758 18 2 H 17.3782 14.5057 22.0229 0.00111887 -0.00771944 0.00255303 2.10842 -2.85183 1.19709 19 1 O 14.1501 22.5518 22.9479 -0.00448884 -0.00362815 -0.00646119 10.8857 -4.91602 -2.66965 20 2 H 14.619 21.7698 23.3579 -0.00321393 -0.0129214 -0.0250319 -2.90226 -0.767091 0.515893 21 2 H 13.9444 22.3523 21.9901 -0.0211111 0.0114913 -0.00629291 -2.18372 -1.68215 2.00738 22 1 O 16.5875 1.89497 22.1634 0.00148815 0.00728865 -0.0049676 10.0393 -0.63479 0.242458 23 2 H 16.2575 2.5433 21.4776 -0.0146489 0.0094818 0.00451851 -1.7135 -3.01027 -0.411096 24 2 H 17.5711 1.75885 22.0471 -0.000873802 0.00811907 -0.0279872 -0.610185 1.8411 -1.56745 25 1 O 1.17707 3.79005 0.176574 -0.000949981 0.00502573 0.00167863 0.649898 -4.89927 -0.762624 26 2 H 0.672124 3.30711 24.3486 -0.0164665 0.0109079 0.00834501 -4.39653 1.1972 3.15323 27 2 H 1.30685 4.74388 24.7938 -0.00397367 0.00675078 0.00540445 -0.270538 -0.147911 0.609345 28 1 O 6.27421 14.0068 3.82376 -0.00111419 -0.0019616 -0.00721906 -1.21366 4.51068 -0.0962977 29 2 H 6.92805 14.0543 3.06895 -0.00048642 -0.00657725 -0.00728738 -1.40679 -5.593 -1.45179 30 2 H 5.68509 14.8143 3.80569 0.0275546 0.0197093 0.0137222 4.86306 -1.31499 -1.57586 31 1 O 8.92864 1.07903 21.5765 0.00516762 -0.00673613 -0.00255696 -10.7867 -4.85824 -6.35853 32 2 H 8.9794 0.986162 20.5824 -0.00771791 -0.0416872 -0.000226272 4.58288 1.70826 3.06228 33 2 H 8.00372 1.35331 21.8388 0.00770948 0.000262966 2.10868e-05 -0.757461 3.76813 -5.53057 34 1 O 7.87465 8.84227 6.19828 -0.00538963 0.00128093 -0.00147777 2.30385 -11.0352 1.19046 35 2 H 8.53174 9.53021 5.89091 0.00212339 -0.00319127 0.00378466 1.53584 -1.36053 2.38389 36 2 H 7.38297 9.18512 6.99841 -0.00252499 0.000804927 0.000799201 -2.36217 -0.627175 -1.53936 37 1 O 7.60655 8.9759 23.9856 0.00612875 -0.00486153 0.00575393 -3.19513 9.8014 -2.90579 38 2 H 7.22515 8.67624 24.8598 0.00108076 -0.00244717 0.0046553 -4.22784 5.21255 -0.460859 39 2 H 8.60487 8.94542 24.0296 0.00633698 0.00871843 0.0162028 -1.16678 -3.60373 2.61475 40 1 O 17.2117 0.426865 15.5089 -0.00351615 -0.00241327 0.00236089 -6.02256 -1.97438 1.57679 41 2 H 17.4833 0.069629 14.6155 -0.00489864 -0.022269 0.00958811 0.631744 3.09297 0.332796 42 2 H 18.0003 0.422252 16.1233 -0.00281508 0.00925587 0.00194548 -0.141652 1.55201 -0.733369 43 1 O 19.9329 1.86687 2.94649 0.00394803 -0.000528939 0.0017772 -13.0238 -5.52136 0.307525 44 2 H 19.1988 2.14627 2.32793 -0.00859569 -0.00473082 0.0143974 -3.73702 1.1048 5.44824 45 2 H 19.7773 0.925292 3.24438 0.00192254 0.00628933 0.0231647 4.51348 -1.00716 -3.40815 46 1 O 23.7206 1.01824 6.21815 -0.00413647 -0.00404618 0.00694719 -1.97975 2.41014 -10.7655 47 2 H 23.9779 0.68688 5.31068 -0.0146267 -0.0274667 0.0122602 -5.66435 1.03061 -0.74093 48 2 H 22.9437 1.64225 6.13712 0.000980422 0.0016864 -0.00111149 -0.167101 0.148934 3.4366 49 1 O 22.3052 8.88484 12.4081 0.00455667 0.00472299 -0.000632043 6.5667 3.29617 6.01342 50 2 H 22.2656 7.88611 12.4299 0.00765136 0.00395172 -0.0200497 0.838656 1.00474 -5.37454 51 2 H 21.5167 9.2603 12.8946 0.00248417 -0.00708212 0.00561868 -2.89831 -3.15047 -3.31378 52 1 O 2.51673 4.16368 22.1235 0.00229096 0.00260213 0.00264198 1.11011 -0.0383807 -7.10765 53 2 H 1.70294 3.61124 22.3025 -0.00656443 0.013504 -0.00255354 1.47414 -0.364365 1.78608 54 2 H 2.90774 3.90465 21.2406 -0.00378184 0.00733811 -0.0017217 0.683262 -1.86127 0.585658 55 1 O 5.30947 9.30596 4.1229 0.0032028 0.00438717 0.00165487 -4.2873 4.32706 9.45906 56 2 H 6.17794 9.75965 4.32147 -0.0019518 0.0170655 -0.00353463 -0.290825 0.340402 -2.08068 57 2 H 5.05788 9.47059 3.16943 -0.00361787 -0.0015035 0.00218294 -1.58318 -2.45991 0.679498 58 1 O 11.3282 10.4151 8.40595 0.0012618 -0.00350518 -0.00728337 5.48452 6.79252 4.40424 59 2 H 11.2415 10.3295 9.39826 -0.0167285 -0.00263682 -0.00852989 -0.118734 -8.37537 -1.32399 60 2 H 10.5359 9.99425 7.96475 0.00559652 0.00227693 -0.0211088 2.68917 1.84023 -3.93922 61 1 O 6.32133 13.9435 20.2242 0.000981878 0.00317577 -0.00123482 6.91804 8.22824 3.27384 62 2 H 6.39356 14.1038 21.2084 -0.0163236 0.0222339 -0.00281942 -1.45999 -0.795384 -1.071 63 2 H 6.98252 13.2452 19.9509 -0.00479853 -0.0134216 0.0264253 -7.03156 -3.81849 2.72067 64 1 O 19.791 23.9941 3.33961 -0.00160055 0.00594186 0.000663651 0.955397 6.50752 2.89985 65 2 H 19.8043 23.8074 4.32167 -0.0133393 0.00191924 0.000310517 0.0421862 1.27286 -0.0329928 66 2 H 19.0686 23.4548 2.90758 0.000957262 0.0103581 -0.00970349 -1.80272 2.67473 1.22173 67 1 O 20.8783 8.50012 0.10674 0.000645241 0.00195768 -0.00126813 -0.469503 -4.80889 -8.1544 68 2 H 21.2864 8.81037 0.965029 0.0278437 -0.00967611 -0.00968343 -3.92765 0.0651149 -1.4524 69 2 H 19.973 8.1165 0.287766 0.00655192 -0.00158291 0.0222986 -1.51127 4.69819 -5.38729 70 1 O 4.53581 5.31641 2.72432 0.0001959 0.00328497 0.000765581 -6.94361 5.87383 -12.6472 71 2 H 3.92901 6.07637 2.4925 0.000391293 0.000523104 -0.00985868 -1.62337 -1.19875 -1.57287 72 2 H 4.55465 4.66247 1.96833 0.0139149 0.00154411 0.00228389 -1.34099 -1.66794 1.56426 73 1 O 24.0535 8.8448 2.59018 0.000731918 -0.000971662 0.00607973 -12.7225 -1.3939 3.46202 74 2 H 24.2137 7.86859 2.7346 0.0137197 0.00358287 0.0240443 5.89529 2.26369 0.0945016 75 2 H 24.2949 9.34833 3.41948 0.0163481 0.0200763 -0.0109711 -1.30231 1.97063 -3.73086 76 1 O 10.4142 14.2291 13.7995 0.00611522 -0.000583777 -0.00184166 5.5948 8.39594 -3.50146 77 2 H 9.90836 14.3795 12.9503 0.00233369 -0.00361954 -0.00040957 -5.43167 -2.99527 2.68233 78 2 H 10.0255 14.7979 14.524 0.00644389 -0.00100635 -0.00099246 -0.843425 -3.7749 2.5066 79 1 O 17.1913 10.0353 6.13998 -0.00103013 0.000709254 -0.00300303 5.58605 -0.399739 16.517 80 2 H 17.1758 10.2685 7.11203 0.030999 0.00458468 -0.00316787 0.863823 -0.0145298 -1.53625 81 2 H 17.4999 9.09091 6.02874 0.00561828 0.00345767 -0.010135 -2.1988 -0.416387 -0.466936 82 1 O 9.89007 14.2716 23.7959 0.00529568 0.00688331 -0.00269225 -1.79694 -0.834748 -2.00901 83 2 H 9.46336 14.4535 22.9102 0.00540395 -0.000172354 -0.00447941 3.0157 4.04973 -0.642489 84 2 H 10.1299 15.1375 24.2343 -0.00268474 0.0108602 -0.00559671 3.11569 -2.42597 2.30246 85 1 O 9.83349 10.7035 5.98498 0.00101764 -0.00112417 0.00222588 -2.78549 3.76567 -4.71781 86 2 H 10.6198 10.4203 5.43639 -0.0079953 -0.022406 -0.000144513 0.912929 -2.15697 4.8794 87 2 H 9.43051 11.5283 5.58878 0.0258714 0.0135303 0.00690953 6.93935 -0.0422768 -2.90064 88 1 O 17.4803 2.34345 1.69289 -0.00167299 0.000458618 0.00195799 5.51232 4.25146 -9.50749 89 2 H 16.7837 3.05259 1.58603 -0.00540159 -0.00492842 -0.0118438 -2.30683 -2.6475 2.65981 90 2 H 17.0634 1.44433 1.56142 0.00432014 -0.00399013 0.0116278 1.68792 -1.04443 6.91975 91 1 O 21.2073 9.25334 2.58845 -0.00287029 -0.00265298 0.00397597 11.9553 12.6379 12.7932 92 2 H 22.2005 9.17757 2.67398 -0.00322668 -0.0110823 0.00350626 0.393387 -1.19094 1.18614 93 2 H 20.7688 8.61106 3.21668 -0.00810996 0.000111571 0.00354146 -0.662073 -5.03748 -6.29857 94 1 O 7.45488 11.5842 19.7277 -0.00691161 0.00460824 0.00489904 8.41736 3.822 -9.36144 95 2 H 6.8553 11.0981 20.3631 0.00210909 -0.00867894 0.00363203 4.18313 1.48348 2.81665 96 2 H 7.0599 11.5568 18.8097 -0.00718079 0.00104358 0.00485451 -2.1319 -3.80256 0.714682 97 1 O 0.688691 17.1305 20.4356 -0.00331783 -0.000738137 -0.000306842 9.18775 -9.8654 -0.0414719 98 2 H 24.6357 17.255 20.1191 -0.00231058 0.0139238 0.00171479 1.26206 1.9317 0.656531 99 2 H 1.28806 17.775 19.9614 0.00534104 -0.00782079 0.000478792 0.55577 3.0365 5.59294 100 1 O 9.53244 15.981 16.2823 0.00112535 0.000824937 -0.00169854 7.65878 3.51224 -3.4811 101 2 H 10.5026 16.0644 16.0559 0.00938922 -0.00759443 0.0297198 -0.69114 2.30307 7.54131 102 2 H 9.37399 15.1149 16.756 -0.020336 0.00599518 0.00108184 -1.59098 0.607589 -2.73085 103 1 O 1.28847 10.3331 18.2704 -0.000929154 -0.00015308 0.00661228 4.50305 -0.674285 5.04724 104 2 H 2.10215 10.8376 17.9825 7.87357e-05 0.000406242 0.0095835 1.33061 -0.908 1.85304 105 2 H 0.547927 10.9767 18.4624 0.00164797 0.000394225 0.0160683 -0.762447 0.110805 -5.46661 106 1 O 3.37966 16.8955 23.3217 0.00195481 0.00769881 0.00298582 -2.36229 -3.87692 -2.78752 107 2 H 2.62501 17.0839 23.9498 0.00289237 -0.00373415 0.00794401 0.14772 1.32784 -0.893459 108 2 H 3.08582 16.2271 22.6388 0.00598946 0.00718299 0.00139057 -0.980319 0.356514 -0.3356 109 1 O 19.5669 9.80485 10.4623 -0.00372766 -0.00161754 -0.00192968 -6.44946 3.02535 -1.45526 110 2 H 18.8989 9.62551 11.1842 -0.00334103 -0.0118202 -0.00376395 2.15533 -0.305561 1.79245 111 2 H 19.8454 8.94068 10.0438 0.014044 0.00203277 0.00175591 -1.29352 1.2487 -0.888591 112 1 O 13.4428 14.03 17.038 -0.00320226 0.0120024 -0.00141189 -4.17743 0.411819 -1.01043 113 2 H 13.5966 13.6787 17.9613 0.00236894 -0.00403074 -0.00817922 -0.197072 -1.47854 -1.52087 114 2 H 12.8128 14.8052 17.0771 0.00784548 0.0203352 0.0173015 3.12071 0.976914 2.14389 115 1 O 16.9588 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10.1216 8.61259 24.169 -0.00089949 -0.00601632 -0.00981336 6.53652 1.00519 -0.34295 1484 2 H 10.6384 8.56776 0.136562 -0.00547918 -0.0103807 -0.00698348 0.439963 -0.430057 -0.202113 1485 2 H 10.7474 8.79205 23.4103 0.00363367 -0.00365062 -0.00584371 0.696063 -2.6918 -0.30225 1486 1 O 20.9523 22.0325 21.7349 0.00190373 0.000134407 0.00078927 -12.8379 -14.5058 -16.9975 1487 2 H 20.3675 21.3553 22.1809 0.0128449 -0.0149308 -0.00722062 4.18035 -2.98018 0.102834 1488 2 H 20.5554 22.2865 20.8532 0.00163304 -0.00140728 0.000187203 -2.89275 -4.15498 -1.05481 1489 1 O 4.16583 21.5577 18.9352 0.00287627 -0.00316761 1.35189e-06 -14.541 -7.06457 4.52453 1490 2 H 4.16175 20.6731 18.4693 -0.0288323 -0.00557638 0.00427292 2.18448 2.776 -0.525887 1491 2 H 4.22596 21.414 19.9227 -0.00198341 -0.000477771 0.00094357 2.60691 -0.678849 -0.0441115 1492 1 O 1.93037 24.708 0.389276 0.00170297 -0.00212055 0.0056124 -0.131071 2.14814 -5.45255 1493 2 H 2.54162 0.159201 1.10441 0.0169141 0.0118137 -0.0136326 -1.41996 -0.506665 -1.51766 1494 2 H 1.04994 0.290074 0.453968 -0.000432676 -0.00780382 0.0212743 -1.23471 -4.2778 4.36743 1495 1 O 12.2386 16.589 15.6689 -0.00450433 0.0042084 -0.000779165 4.78381 -10.3162 0.95525 1496 2 H 12.1629 16.9795 14.7517 0.00134146 0.0154139 0.00324596 -2.54021 2.6356 2.16062 1497 2 H 12.7938 17.1908 16.2426 0.00143439 -0.00825405 0.007004 -8.38892 2.9066 3.66338 1498 1 O 3.78847 16.7848 18.6842 0.00035432 0.00166595 0.00397983 5.51598 11.1461 -15.2123 1499 2 H 3.35972 17.6609 18.9033 0.00926139 0.00490243 0.00958353 0.284081 -0.562778 2.6272 1500 2 H 4.55321 16.9354 18.0581 -0.014905 -0.00512945 -0.0166798 -2.58006 3.6485 -1.10374 1501 1 O 10.8446 4.47455 16.0702 -0.000655543 0.00344429 -7.02705e-05 3.09518 3.4768 -7.68556 1502 2 H 10.3655 3.8382 16.6744 0.00502659 0.0134399 0.0153477 -3.0208 6.24937 1.83005 1503 2 H 10.1814 5.07899 15.6295 -0.00236063 0.015127 0.0180054 7.071 7.33979 1.51024 1504 1 O 9.60043 18.5869 19.2037 -0.00269803 -0.000913894 0.00423884 -1.48747 0.91766 1.71766 1505 2 H 10.4993 18.1526 19.149 0.00632303 0.0188335 -0.00888961 -1.13579 1.20753 2.25446 1506 2 H 8.88868 17.8978 19.0693 0.01102 -0.0120054 -0.0134981 0.289742 1.13193 3.81393 1507 1 O 18.0394 8.51062 0.132092 -0.00415139 -0.00180464 -1.59967e-05 5.17216 6.62736 -6.22974 1508 2 H 17.1 8.16838 0.136954 -0.0131267 0.0220135 0.00276876 4.90061 -7.43749 3.25473 1509 2 H 18.2071 9.01151 24.1704 0.00073495 0.00894041 0.00699354 -5.44846 1.20187 -0.529731 1510 1 O 20.0493 14.1516 23.9683 0.00344913 -0.00509676 -0.0056249 -4.43797 -6.05523 -7.77141 1511 2 H 20.6065 13.4306 24.3796 -0.00494219 -0.00824856 0.00082236 2.407 5.237 4.98343 1512 2 H 20.5885 14.6385 23.2814 0.0125789 -0.0107613 -0.00283321 1.35628 3.95036 4.30696 1513 1 O 23.2567 23.8587 15.3108 -0.00432208 0.00596835 -0.00466008 -1.24192 0.50878 5.60671 1514 2 H 23.7278 24.7404 15.3243 -0.0300304 0.0196758 0.0150465 -3.68046 -1.40115 -1.3919 1515 2 H 23.0068 23.6001 16.2436 0.00179247 -0.0215311 -0.010356 -0.257149 4.08359 -0.708877 1516 1 O 11.9821 21.2366 20.8977 -0.00655581 0.00125388 0.00326729 8.68772 3.46642 -4.77472 1517 2 H 12.5076 20.3955 20.7716 -0.0254056 -0.0092762 -0.00714838 3.09304 3.69444 -1.86366 1518 2 H 12.1751 21.8661 20.1454 0.0250357 0.0153959 0.0228665 -1.49997 -2.28442 2.15092 1519 1 O 24.0876 0.439024 3.52618 0.00722701 0.00566818 -0.0063704 -3.50652 -10.0397 8.01083 1520 2 H 23.4011 1.02408 3.09489 -0.0143786 -0.0086948 0.00792064 3.05433 -1.49872 -0.974798 1521 2 H 23.9849 24.3896 3.19167 0.00979149 0.000117599 0.0076748 -0.0821538 -1.3254 4.10166 1522 1 O 11.2216 16.7741 0.536401 -0.0011054 -0.00616597 0.000403902 5.23442 -4.13468 6.92987 1523 2 H 10.7037 17.265 1.23665 0.0141545 -0.014421 0.0178717 -3.042 0.216825 -4.48483 1524 2 H 12.0853 17.2482 0.367042 0.000213096 -0.0100158 -0.00511803 -3.88677 5.62625 -3.86581 1525 1 O 1.90588 22.8612 18.2947 -0.0049802 0.00840205 0.00246196 -11.4874 -3.83726 1.61455 1526 2 H 1.93852 23.7131 18.817 0.0040209 0.0048943 0.00809879 0.856079 1.02456 -2.64721 1527 2 H 2.65853 22.2674 18.5784 -0.0127987 -0.00274281 0.000802767 3.76491 3.59307 -5.41543 1528 1 O 19.6164 16.084 1.11868 0.00548382 -0.00779113 0.0013167 -1.41338 4.84906 -12.7591 1529 2 H 19.9646 15.4972 1.84943 0.00907179 0.00654465 0.0114073 0.831626 8.6948 4.42143 1530 2 H 19.6411 15.5867 0.251726 0.0274667 -0.0154639 0.00607985 0.26838 -6.96865 4.9608 1531 1 O 19.9398 0.969398 22.0085 0.00307336 0.00473746 0.00219061 -10.9824 3.526 -2.33259 1532 2 H 20.5076 0.224549 22.3582 -0.00115677 -0.00389036 -0.00857221 4.48079 4.91868 0.00314795 1533 2 H 20.1117 1.08889 21.031 -0.00703899 0.00823931 0.000585488 0.539886 3.53846 0.766991 1534 1 O 17.8724 16.9484 20.5581 -0.000250745 0.00389492 -0.00369385 -2.63463 -6.52075 5.30114 1535 2 H 18.08 16.3723 21.3484 -0.00878415 -0.00381764 -0.00676024 0.515339 -1.01143 -0.717438 1536 2 H 17.6381 16.3703 19.7767 -0.0303651 0.0121983 -0.00112329 0.508137 3.27378 0.439507 ITEM: TIMESTEP 50074 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.023324 24.8577 -0.023324 24.8577 -0.023324 24.8577 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2935 23.0891 20.9963 0.00333216 -0.000662249 0.00348284 2.77897 6.84736 -1.44469 2 2 H 18.2076 23.4058 20.7442 0.00812774 -0.00146439 0.0188557 -0.518826 -1.27461 -2.23871 3 2 H 17.3116 22.7265 21.9278 -0.0131259 0.000816502 0.00464011 0.20599 7.25704 1.84341 4 1 O 2.22627 19.1698 19.3929 -0.000135135 6.45953e-05 -0.00234298 0.287542 -7.94559 3.63481 5 2 H 2.08824 19.505 18.4612 0.012028 0.0154525 0.00114742 5.07915 1.1743 1.11781 6 2 H 2.09245 19.9199 20.0402 0.0101077 -0.00601996 0.0071997 0.187514 -2.07021 1.20597 7 1 O 4.20844 2.99131 0.991143 0.000334751 -0.00442466 0.00339852 4.02194 7.47239 0.232956 8 2 H 3.78764 2.51916 1.76543 0.00176411 0.00146737 0.00810377 0.0445004 -6.75161 -4.70383 9 2 H 3.49453 3.39078 0.416468 -0.00127841 -0.0152532 -0.00255036 0.236997 -0.347251 0.127726 10 1 O 6.78208 23.0438 24.7707 -0.000285709 0.00165399 -0.00672732 1.81088 7.25135 2.22201 11 2 H 7.01913 22.1957 0.363106 -0.0291497 -0.0167039 -0.0247388 -3.59246 0.0687421 -6.32938 12 2 H 7.56384 23.3531 24.2297 0.0124026 -0.0101876 0.0043686 -2.78346 -4.66393 -5.06291 13 1 O 7.5007 2.59693 4.3616 -0.00444289 -0.000470761 -0.000619048 6.15566 -11.3101 0.430712 14 2 H 8.45554 2.3199 4.2565 -0.000900024 0.00173278 0.0231835 -1.81011 -1.45207 -4.52318 15 2 H 7.08365 2.07885 5.10804 -0.0200301 0.00331178 -0.00635844 3.40921 -1.22574 0.413111 16 1 O 17.7166 15.0367 22.7939 0.0076783 -0.000124113 -0.00525756 1.77746 0.158148 -5.96511 17 2 H 18.5747 14.6444 23.1246 0.0137366 0.00740248 -0.0112928 -0.933295 1.07041 2.62736 18 2 H 17.3785 14.4969 22.0233 0.00198223 -0.00887522 0.0030603 2.04926 -2.70495 1.243 19 1 O 14.1454 22.5456 22.9388 -0.00419864 -0.00374966 -0.00654031 11.41 -4.29069 -3.22899 20 2 H 14.6146 21.7544 23.3303 -0.00448267 -0.0132152 -0.0246894 -3.20534 -0.629294 1.17065 21 2 H 13.9225 22.361 21.9819 -0.0220022 0.0106969 -0.00543229 -2.07802 -2.16177 2.14802 22 1 O 16.5881 1.90483 22.156 0.00174023 0.00726568 -0.00496654 9.20175 -1.29186 -0.0456907 23 2 H 16.2416 2.55458 21.4798 -0.0153171 0.00827322 0.00438891 -1.48406 -2.82619 -0.21991 24 2 H 17.5689 1.76996 22.0165 -0.001136 0.00893277 -0.0285128 -0.651702 2.06708 -0.923307 25 1 O 1.17888 3.79713 0.181245 -0.000945516 0.00489967 0.00165975 -0.286319 -4.85724 -0.720679 26 2 H 0.657625 3.3205 24.3547 -0.0181501 0.011364 0.0096603 -3.69012 0.984036 3.17107 27 2 H 1.30555 4.75248 24.7963 -0.00404429 0.00667334 0.00562976 -0.0638194 -0.235099 0.468151 28 1 O 6.27459 14.0045 3.81865 -0.00112484 -0.00183189 -0.00719754 0.425851 5.45384 1.90967 29 2 H 6.92862 14.0462 3.06366 -0.00123672 -0.00893266 -0.00800073 -2.20716 -5.74476 -1.97412 30 2 H 5.7153 14.8332 3.8212 0.0292895 0.0189353 0.0127423 3.45436 -2.44308 -3.16508 31 1 O 8.93453 1.07501 21.5716 0.00488197 -0.00687 -0.00270818 -11.176 -5.22154 -5.14467 32 2 H 8.97348 0.947631 20.5808 -0.00575807 -0.0407543 0.000948434 4.8702 2.84734 2.59734 33 2 H 8.01235 1.35707 21.8353 0.00737484 0.00179684 -0.00235162 -0.866037 3.62111 -5.90026 34 1 O 7.8704 8.84428 6.19834 -0.00532177 0.000986436 -0.00143889 3.0108 -11.5136 1.81683 35 2 H 8.53513 9.52744 5.89679 0.00266178 -0.00370503 0.00472922 1.05484 -1.10985 2.16109 36 2 H 7.38119 9.18658 7.00022 -0.00352445 0.000537899 0.000158228 -2.44914 -0.66045 -1.54979 37 1 O 7.61381 8.97201 23.9885 0.00602728 -0.00457635 0.0056887 -4.70759 12.1184 -2.21609 38 2 H 7.22663 8.6758 24.8613 -0.000634945 -0.000380853 0.0044294 -4.03934 4.74576 -0.634281 39 2 H 8.6119 8.95424 24.0435 0.00585813 0.00696635 0.0171208 -1.14945 -4.84997 1.78428 40 1 O 17.207 0.427366 15.5105 -0.00367128 -0.00246574 0.00240854 -5.75786 -1.98134 2.01158 41 2 H 17.4773 0.0510291 14.6246 -0.00463593 -0.0208824 0.00964307 0.641114 3.62017 -0.0821247 42 2 H 17.9961 0.434772 16.1242 -0.00287231 0.00980138 0.00162931 -0.129924 1.06245 -0.792682 43 1 O 19.9348 1.86886 2.9506 0.00358758 -0.00065932 0.0017953 -14.6312 -4.43618 1.03524 44 2 H 19.1878 2.14429 2.34594 -0.0100071 -0.00428503 0.016565 -3.05 1.04982 4.973 45 2 H 19.7784 0.93419 3.26909 0.00384775 0.00574504 0.0215529 4.75864 -1.62426 -4.39092 46 1 O 23.7137 1.01702 6.22648 -0.00419768 -0.00398375 0.00666694 -2.60461 2.45807 -10.8265 47 2 H 23.9593 0.662503 5.32453 -0.0168367 -0.0269265 0.0119765 -4.96106 1.61237 -0.643788 48 2 H 22.9421 1.64661 6.13826 0.00087159 0.00173164 0.000263328 -0.358652 0.0665641 3.18837 49 1 O 22.3074 8.89047 12.4075 0.00471688 0.00479905 -0.00048097 5.578 2.40961 5.55351 50 2 H 22.271 7.89138 12.4087 0.00799269 0.00442884 -0.0220635 0.794508 1.28801 -4.29768 51 2 H 21.5163 9.25334 12.8994 0.00137752 -0.00825766 0.00426953 -2.43676 -2.50246 -3.19417 52 1 O 2.52147 4.16831 22.1236 0.00231208 0.00260992 0.00244802 0.451335 0.573307 -7.78594 53 2 H 1.69931 3.62682 22.2979 -0.00594141 0.0133089 -0.00179913 1.53702 -0.595424 1.85216 54 2 H 2.90643 3.91369 21.2368 -0.00345756 0.00645643 -0.00144308 0.884548 -2.39714 0.759129 55 1 O 5.31436 9.31117 4.12671 0.00308489 0.00450811 0.00190062 -4.80361 4.81815 9.29467 56 2 H 6.17746 9.77744 4.31949 -0.00202426 0.0171036 -0.00442242 -0.0553947 -0.181761 -2.19118 57 2 H 5.05573 9.4693 3.17402 -0.00420947 -0.00257979 0.00245195 -1.26163 -2.72307 0.613258 58 1 O 11.3298 10.4122 8.39971 0.00140612 -0.00333381 -0.0071732 5.52218 6.39359 4.19009 59 2 H 11.2251 10.3257 9.39019 -0.0167772 -0.00608478 -0.00909427 -0.0913387 -8.23169 -1.38243 60 2 H 10.5425 9.9975 7.94391 0.00669391 0.00312982 -0.0226891 2.58943 2.26529 -3.6426 61 1 O 6.3239 13.9464 20.2211 0.00116326 0.00338886 -0.00114549 6.92907 7.99159 3.58612 62 2 H 6.37841 14.1255 21.2032 -0.0168672 0.0218913 -0.00326847 -1.13476 -0.888086 -1.08821 63 2 H 6.9776 13.2308 19.976 -0.00777902 -0.0148593 0.0274505 -7.32028 -3.08832 2.17964 64 1 O 19.7876 23.9973 3.34254 -0.00158423 0.00610657 0.000735539 0.33022 5.94853 2.58169 65 2 H 19.7892 23.8068 4.32396 -0.0132701 0.0024128 0.000288833 0.3107 1.10207 -0.0719259 66 2 H 19.0675 23.463 2.90046 0.000186484 0.0114658 -0.00918494 -1.912 2.6467 1.2907 67 1 O 20.8768 8.50298 0.108384 0.000651084 0.00182988 -0.00149033 0.901222 -5.00916 -8.80746 68 2 H 21.3113 8.80159 0.957853 0.026048 -0.00952857 -0.0101644 -4.76449 0.65986 -0.850604 69 2 H 19.9774 8.11695 0.311922 0.00583212 0.00038555 0.0200069 -1.96607 4.78744 -5.68622 70 1 O 4.53785 5.32151 2.7273 3.71615e-06 0.00343325 0.00042468 -7.75675 5.38778 -13.4384 71 2 H 3.93114 6.0782 2.48475 -0.000251636 4.84e-05 -0.0105017 -1.4746 -1.08896 -1.5105 72 2 H 4.57022 4.66557 1.9735 0.0133191 0.000882126 0.00288846 -1.54986 -1.52354 1.34495 73 1 O 24.0513 8.84469 2.59872 0.00040894 -0.00100157 0.00617242 -11.9918 -0.870245 3.48452 74 2 H 24.2257 7.87375 2.76104 0.0160787 0.00455361 0.023951 5.44941 2.40773 -0.579636 75 2 H 24.308 9.36957 3.40994 0.0156564 0.020808 -0.0124833 -2.05404 1.52476 -3.53785 76 1 O 10.4209 14.2282 13.7973 0.00625618 -0.000368779 -0.00192832 5.04111 8.05796 -3.08248 77 2 H 9.91019 14.3747 12.9504 0.000112903 -0.00481399 0.000729968 -5.2707 -2.75383 2.80814 78 2 H 10.0324 14.7955 14.523 0.00617584 -0.0025468 6.63972e-05 -0.457426 -3.64492 2.59603 79 1 O 17.1892 10.0366 6.13873 -0.000867364 0.000713544 -0.00258075 6.88392 0.711265 15.8431 80 2 H 17.2058 10.2736 7.10985 0.031036 0.00449063 -0.00378524 -0.731162 -0.44531 -1.43337 81 2 H 17.5039 9.0951 6.02007 0.00461332 0.0032499 -0.0102656 -2.65101 -0.58969 -0.147631 82 1 O 9.89596 14.278 23.7904 0.00524319 0.00685622 -0.00274148 -2.34034 -1.39759 -1.69279 83 2 H 9.47012 14.4536 22.903 0.00668759 0.00154769 -0.00476666 3.16043 4.23702 -0.734833 84 2 H 10.1284 15.1472 24.2263 -0.00132581 0.00985011 -0.00462681 3.43506 -2.45634 2.37839 85 1 O 9.83511 10.7029 5.98872 0.000948792 -0.00102499 0.00209516 -2.503 3.84496 -5.33005 86 2 H 10.6125 10.3979 5.43897 -0.00758268 -0.0232176 0.00190757 1.08666 -1.71994 5.00698 87 2 H 9.45856 11.542 5.59677 0.0287649 0.0134366 0.00579927 6.96264 -0.429247 -2.45832 88 1 O 17.4774 2.34643 1.69736 -0.00151901 0.000551558 0.00172323 6.30141 2.84466 -8.48915 89 2 H 16.7768 3.04941 1.57739 -0.00630067 -0.00598508 -0.0107269 -2.01668 -2.43585 2.73847 90 2 H 17.0669 1.44282 1.57714 0.00499223 -0.00434115 0.0143853 1.54359 -0.640767 6.34772 91 1 O 21.2024 9.25163 2.595 -0.00254753 -0.00232608 0.00431384 12.7925 12.4208 12.9495 92 2 H 22.1949 9.16704 2.68012 -0.00306422 -0.0115218 0.00405666 0.39401 -0.910208 1.4603 93 2 H 20.7585 8.61106 3.22117 -0.00840572 -0.00195741 0.000920653 -0.750855 -4.93024 -6.33267 94 1 O 7.44929 11.5891 19.7307 -0.00668395 0.00471005 0.00465277 9.15223 3.85618 -9.58397 95 2 H 6.85964 11.0901 20.3654 0.00380986 -0.00799834 0.00479271 4.00745 1.80818 2.76971 96 2 H 7.05359 11.5573 18.8131 -0.0080111 -0.000530889 0.00514383 -1.85765 -3.78416 0.672042 97 1 O 0.688369 17.1284 20.4333 -0.00306959 -0.000990008 -0.000308566 9.87145 -9.37734 -0.0832101 98 2 H 24.6306 17.2682 20.1191 -0.00178644 0.0145495 0.00200299 1.26644 1.06187 0.729373 99 2 H 1.29625 17.7665 19.9612 0.00550832 -0.00652022 0.00273685 0.242265 3.24069 5.2848 100 1 O 9.53437 15.981 16.2796 0.00132985 0.00091455 -0.00177638 7.95264 3.32101 -2.43169 101 2 H 10.5124 16.0563 16.0863 0.00892282 -0.00666214 0.0326192 -1.56963 2.19954 6.38306 102 2 H 9.35407 15.1204 16.7554 -0.0209133 0.00619719 -0.000147014 -1.16044 0.356819 -3.19088 103 1 O 1.29033 10.3334 18.2756 -0.000807372 -0.00017613 0.00674909 4.83099 -1.08467 5.25969 104 2 H 2.10504 10.8382 17.9911 0.000605322 4.19731e-05 0.0103195 1.20617 -0.847509 1.67852 105 2 H 0.552328 10.9774 18.4759 0.00129113 0.000443128 0.0137671 -0.959117 0.124211 -5.64309 106 1 O 3.3838 16.902 23.322 0.00189212 0.00758112 0.00291102 -2.47716 -5.30252 -3.00217 107 2 H 2.63034 17.0793 23.9548 0.00291195 -0.00313221 0.00752442 -0.0576193 1.57759 -1.13966 108 2 H 3.09389 16.2334 22.6376 0.00557047 0.00732476 0.00124242 -1.04702 0.315928 -0.380196 109 1 O 19.5614 9.80392 10.4608 -0.00389186 -0.00153575 -0.0019651 -6.01957 3.26666 -1.2088 110 2 H 18.8944 9.61431 11.1811 -0.00246149 -0.0119159 -0.00303264 2.08687 -0.137856 1.7363 111 2 H 19.8573 8.94382 10.0459 0.0134437 0.00254988 0.00132639 -1.61906 1.23956 -1.18325 112 1 O 13.4393 14.0416 17.0354 -0.00330855 0.0120051 -0.00142959 -3.87589 -0.489796 -0.309791 113 2 H 13.5986 13.674 17.9514 0.00229768 -0.00456265 -0.0087901 -0.149732 -1.07811 -1.41012 114 2 H 12.8212 14.8252 17.0937 0.00912161 0.0206506 0.0181314 3.01568 0.512726 1.8289 115 1 O 16.9567 9.51491 3.5393 -0.00092259 -0.000784358 -0.00305515 3.81198 -5.9586 -11.3614 116 2 H 17.5303 9.65993 2.73339 -0.00400877 0.0100235 -0.00360258 1.53461 3.627 1.31444 117 2 H 17.3351 10.0223 4.31323 -0.0136533 0.0118635 -0.004805 -3.35639 -3.76643 2.24124 118 1 O 21.4658 10.8475 22.9619 0.00536622 -0.00234679 0.000689658 9.53126 -13.154 11.8537 119 2 H 21.4104 10.1431 23.6692 -0.0132853 0.00193737 0.00380119 -6.7978 0.472089 0.165467 120 2 H 21.0848 10.4931 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-2.23359 0.475475 1488 2 H 20.5544 22.2818 20.8511 0.000411814 -0.00311977 -0.000237974 -2.99303 -4.09308 -0.993802 1489 1 O 4.17054 21.5522 18.9336 0.00247156 -0.00334245 0.000117212 -16.4732 -6.23084 4.33495 1490 2 H 4.13539 20.6661 18.472 -0.0278095 -0.00450694 0.00407034 2.78562 2.38435 -0.456339 1491 2 H 4.22653 21.4112 19.9218 -0.000837577 -0.000793475 0.000920841 2.91621 -0.841391 -0.0667784 1492 1 O 1.93465 24.7029 0.397767 0.00170578 -0.00205781 0.00546009 0.306114 2.69874 -6.32461 1493 2 H 2.56066 0.173916 1.09323 0.0161611 0.0115231 -0.0140589 -2.23299 -0.910795 -0.516081 1494 2 H 1.05204 0.284356 0.479083 -0.000858623 -0.00954332 0.0229588 -0.816704 -4.091 3.71671 1495 1 O 12.2342 16.592 15.6674 -0.00437474 0.00393938 -0.000740506 5.23099 -10.3531 2.01912 1496 2 H 12.1637 16.9944 14.7549 0.000188255 0.0163557 0.00411782 -3.01745 1.87891 2.03491 1497 2 H 12.7934 17.182 16.2494 -0.00201257 -0.00689231 0.008406 -8.21932 3.66587 3.08062 1498 1 O 3.79101 16.7855 18.6864 0.000497438 0.00194446 0.00359336 5.41964 10.1124 -14.4328 1499 2 H 3.37126 17.6644 18.9119 0.00932586 0.0046439 0.0105859 0.0129059 -0.689925 2.18765 1500 2 H 4.5397 16.9299 18.0398 -0.015942 -0.0036017 -0.0170523 -2.39382 3.71915 -0.666625 1501 1 O 10.8444 4.47998 16.0692 -0.000580893 0.00355471 -0.000247065 2.62839 4.88623 -5.83176 1502 2 H 10.3704 3.85504 16.6891 0.00375965 0.0158376 0.0158315 -3.09026 5.28192 0.477718 1503 2 H 10.181 5.09744 15.647 0.00072276 0.0180657 0.0184035 7.78706 6.7955 0.380892 1504 1 O 9.5984 18.5845 19.2063 -0.00273396 -0.000877266 0.00427884 -1.19737 1.9045 1.24257 1505 2 H 10.5058 18.1703 19.1389 0.00582559 0.0192567 -0.00793865 -1.26996 0.803514 2.33997 1506 2 H 8.90062 17.8847 19.055 0.0111027 -0.0115752 -0.0117851 0.0927733 0.958017 4.45863 1507 1 O 18.0339 8.50986 0.135007 -0.0040112 -0.0016262 -0.000178245 5.64504 7.05908 -6.17654 1508 2 H 17.0868 8.1899 0.143409 -0.011189 0.0188439 0.0040865 4.45368 -7.86454 3.08955 1509 2 H 18.2053 9.02154 24.1744 -0.00151705 0.00935009 0.00670691 -5.40191 0.758661 -0.861415 1510 1 O 20.0508 14.146 23.9597 0.00333536 -0.00525627 -0.00581914 -4.34242 -6.02261 -6.95035 1511 2 H 20.6001 13.4232 24.3786 -0.00388488 -0.00607403 0.00281697 2.69399 5.25116 4.62465 1512 2 H 20.5994 14.628 23.2768 0.0130156 -0.00912374 -0.00113016 0.728955 3.95447 3.90186 1513 1 O 23.2497 23.8619 15.3055 -0.00435598 0.0059935 -0.00451357 -1.24985 1.27446 5.70535 1514 2 H 23.6943 24.7568 15.3383 -0.0314142 0.0190138 0.0143917 -2.94213 -1.81681 -1.78484 1515 2 H 23.0059 23.5767 16.2321 0.00170292 -0.0197971 -0.0105677 -0.176901 4.30198 -0.295544 1516 1 O 11.9757 21.2357 20.8988 -0.00632465 0.0013494 0.00314979 9.14189 3.8091 -4.28658 1517 2 H 12.4829 20.3851 20.762 -0.0240974 -0.00778021 -0.00786524 3.24663 3.52632 -1.57937 1518 2 H 12.1999 21.8787 20.1668 0.024208 0.0143905 0.0235932 -2.52409 -2.5817 1.31635 1519 1 O 24.0919 0.447498 3.5221 0.00711455 0.00538213 -0.00615714 -5.26148 -11.9662 8.44555 1520 2 H 23.3847 1.01787 3.10489 -0.0129926 -0.00918313 0.00736979 3.64424 -0.841098 -1.69059 1521 2 H 23.9918 24.3865 3.20246 0.00974383 -0.000378975 0.00925855 -0.161845 -1.06708 3.51694 1522 1 O 11.2208 16.7668 0.539809 -0.000967182 -0.00628759 0.000591535 5.36034 -5.02106 7.40849 1523 2 H 10.7177 17.2495 1.25634 0.0128008 -0.0141435 0.0159371 -3.50043 1.14123 -4.8617 1524 2 H 12.0848 17.2382 0.364076 -0.00147586 -0.00758205 -0.00675153 -4.25029 6.11341 -3.99621 1525 1 O 1.90333 22.867 18.2958 -0.00527446 0.00829487 0.0025043 -10.8977 -4.55475 1.56587 1526 2 H 1.94529 23.7155 18.8229 0.00435389 0.00535208 0.00694296 0.742241 1.17367 -2.93306 1527 2 H 2.6489 22.263 18.5766 -0.0111698 -0.00121468 -0.00138631 4.10142 3.77288 -5.13189 1528 1 O 19.6201 16.0753 1.1226 0.00544657 -0.00767243 0.000986649 -1.56292 4.40919 -12.5099 1529 2 H 19.972 15.5048 1.86435 0.00939618 0.0101434 0.013091 0.717847 8.63304 3.67312 1530 2 H 19.6668 15.569 0.261818 0.0275153 -0.0182473 0.00814678 -0.074729 -6.41821 4.98792 1531 1 O 19.9408 0.976989 22.0084 0.00279372 0.00483221 0.00212387 -10.4722 3.60842 -2.82154 1532 2 H 20.5054 0.224669 22.3472 0.000704119 -0.00187879 -0.00854083 4.48598 4.77802 0.160637 1533 2 H 20.1029 1.10064 21.0296 -0.00678839 0.00960879 0.000888732 0.677772 3.04704 0.693065 1534 1 O 17.8708 16.9511 20.5525 -0.000329636 0.00371824 -0.00356127 -3.39208 -7.08005 4.92291 1535 2 H 18.07 16.3673 21.3393 -0.00852706 -0.00420695 -0.00705228 0.736141 -0.858484 -0.679562 1536 2 H 17.6066 16.3822 19.7739 -0.0299917 0.0134695 -0.000941736 1.33553 2.83227 0.436799 ITEM: TIMESTEP 50075 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0203245 24.8547 -0.0203245 24.8547 -0.0203245 24.8547 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.2957 23.0859 20.9977 0.00339454 -0.000474226 0.00344856 1.9141 7.54548 -1.25649 2 2 H 18.2143 23.4014 20.7606 0.00788782 -0.00195019 0.0178296 -0.648811 -1.06366 -2.73196 3 2 H 17.2973 22.7263 21.9306 -0.0129495 0.00381403 0.00538578 0.663294 7.18274 1.74221 4 1 O 2.2286 19.1682 19.389 -0.00011132 -0.000134594 -0.00223803 1.53659 -7.28741 4.44455 5 2 H 2.10381 19.519 18.4612 0.0139521 0.0157462 0.00163053 4.17316 0.218212 1.20798 6 2 H 2.10508 19.9116 20.0458 0.0100155 -0.00684747 0.00763186 -0.646361 -1.90771 0.865566 7 1 O 4.21081 2.98925 0.997299 0.000441129 -0.00422942 0.00340627 4.10481 7.55879 0.281829 8 2 H 3.79149 2.52162 1.77512 0.00178032 -0.00138833 0.00615801 0.031033 -7.00824 -4.68189 9 2 H 3.49545 3.37763 0.416838 -0.00113979 -0.015354 -0.00250531 0.432665 -0.116409 0.0930232 10 1 O 6.78318 23.043 24.761 -0.000242026 0.00181661 -0.00667916 1.53599 5.14563 1.6161 11 2 H 6.99054 22.1767 0.33996 -0.0304693 -0.0163601 -0.0270976 -2.72233 1.61171 -4.99846 12 2 H 7.57684 23.3393 24.2302 0.011185 -0.0119332 0.00226046 -3.1004 -3.73077 -5.09968 13 1 O 7.49752 2.59868 4.36293 -0.00428304 -0.00076739 -0.000605781 6.16967 -11.3615 0.598064 14 2 H 8.45522 2.32377 4.28071 -0.00159194 0.00111771 0.021179 -1.52198 -1.51365 -5.1674 15 2 H 7.06561 2.0844 5.10353 -0.0185547 0.00274881 -0.0061441 3.7276 -1.49123 0.628729 16 1 O 17.723 15.036 22.7861 0.00772734 -0.000113157 -0.00541478 1.79517 0.682441 -5.9361 17 2 H 18.5867 14.6515 23.1113 0.013339 0.00781058 -0.0101943 -1.00213 0.884893 2.68128 18 2 H 17.3797 14.4869 22.0243 0.00281987 -0.00995876 0.00358312 1.98331 -2.50224 1.2713 19 1 O 14.1409 22.5394 22.9297 -0.00389613 -0.00385477 -0.00663455 11.8187 -3.6604 -3.82672 20 2 H 14.609 21.7388 23.3033 -0.00585416 -0.0134468 -0.0240747 -3.39546 -0.467346 1.82661 21 2 H 13.8997 22.3688 21.9746 -0.0228476 0.0097115 -0.00451895 -1.96283 -2.60114 2.26002 22 1 O 16.589 1.91461 22.1487 0.00196836 0.0072256 -0.00497315 8.20245 -1.94029 -0.34479 23 2 H 16.225 2.56464 21.482 -0.0158829 0.00714499 0.00433856 -1.21954 -2.62118 -0.029018 24 2 H 17.5663 1.78189 21.9855 -0.00140736 0.00983473 -0.0287711 -0.653947 2.26523 -0.279687 25 1 O 1.18064 3.80404 0.185845 -0.000965529 0.00477489 0.00164266 -1.22218 -4.79804 -0.62428 26 2 H 0.641544 3.33427 24.3622 -0.0195298 0.0117289 0.0109694 -2.93038 0.757367 3.12188 27 2 H 1.30417 4.76096 24.799 -0.00403276 0.00656064 0.00579356 0.125219 -0.317538 0.312818 28 1 O 6.27495 14.0023 3.81355 -0.00109013 -0.0016857 -0.00712461 2.25359 5.76662 3.83346 29 2 H 6.92825 14.0357 3.0575 -0.00232471 -0.0113188 -0.00891922 -3.03255 -5.73796 -2.43922 30 2 H 5.74693 14.851 3.83536 0.0304209 0.0177623 0.0111111 1.95376 -3.23535 -4.71178 31 1 O 8.9401 1.0708 21.5666 0.00458742 -0.00700899 -0.00282708 -11.4604 -5.24852 -3.88494 32 2 H 8.96956 0.910232 20.5803 -0.00369417 -0.03938 0.00191309 5.08127 3.83295 2.04866 33 2 H 8.02061 1.36228 21.8295 0.00700085 0.00323753 -0.00486097 -0.946455 3.317 -6.18545 34 1 O 7.86622 8.84598 6.19843 -0.00523579 0.000679534 -0.00138279 3.6865 -11.9772 2.50581 35 2 H 8.53895 9.52421 5.90354 0.00299676 -0.00410641 0.00557753 0.55508 -0.818511 1.9189 36 2 H 7.37837 9.18776 7.00136 -0.00455416 0.000257861 -0.000485547 -2.50647 -0.68945 -1.55191 37 1 O 7.62094 8.96843 23.9913 0.00588275 -0.00423337 0.00563984 -6.48274 14.2139 -1.65126 38 2 H 7.2264 8.6773 24.8626 -0.00224227 0.00149086 0.00414106 -3.70321 4.272 -0.76128 39 2 H 8.61843 8.96104 24.0582 0.00539496 0.00472364 0.0176942 -1.09043 -5.96466 0.953265 40 1 O 17.2021 0.427765 15.5122 -0.00381921 -0.00251753 0.00246701 -5.46926 -1.92238 2.40393 41 2 H 17.4716 0.0338789 14.6337 -0.00437445 -0.0192891 0.00952201 0.625301 4.08613 -0.515072 42 2 H 17.9919 0.447683 16.1248 -0.0029251 0.0101479 0.0012957 -0.12023 0.59252 -0.816889 43 1 O 19.9364 1.87068 2.95469 0.00318869 -0.000760128 0.00183366 -15.9532 -3.2571 1.85632 44 2 H 19.1755 2.1427 2.36596 -0.0111303 -0.0038809 0.0185158 -2.34671 0.903363 4.40153 45 2 H 19.7814 0.942367 3.29193 0.00584005 0.00494457 0.0195327 4.83391 -2.24043 -5.37329 46 1 O 23.7067 1.01582 6.2345 -0.0042757 -0.00391968 0.00638747 -3.26422 2.53344 -10.6979 47 2 H 23.9386 0.638745 5.33809 -0.0187437 -0.0261543 0.0117297 -4.20159 2.14691 -0.562394 48 2 H 22.9403 1.65095 6.1407 0.000687811 0.00174171 0.00153173 -0.52799 -0.0205751 2.92193 49 1 O 22.3098 8.89615 12.4071 0.00485082 0.0048525 -0.000343056 4.55539 1.56662 5.00349 50 2 H 22.2768 7.89717 12.3857 0.00831218 0.00501 -0.023619 0.733065 1.50538 -3.16443 51 2 H 21.515 9.24533 12.9029 0.000473882 -0.00915528 0.00298487 -1.91862 -1.80992 -3.00104 52 1 O 2.52617 4.17291 22.1236 0.00231612 0.00263311 0.00223776 -0.195018 1.13938 -8.34816 53 2 H 1.69627 3.64213 22.2941 -0.00529411 0.0130146 -0.00102624 1.59003 -0.841956 1.87393 54 2 H 2.90545 3.92169 21.2334 -0.00305515 0.00536412 -0.00109854 1.05915 -2.87459 0.902874 55 1 O 5.3191 9.31649 4.13073 0.00295364 0.00464109 0.00214208 -5.30355 5.24633 9.12524 56 2 H 6.17693 9.79514 4.31657 -0.00199864 0.01693 -0.00534909 0.181802 -0.679697 -2.26673 57 2 H 5.05304 9.46687 3.17883 -0.0046668 -0.00375247 0.00269763 -0.935505 -2.9227 0.566775 58 1 O 11.3315 10.4094 8.39356 0.00155148 -0.00317513 -0.00706679 5.56046 5.81705 4.11218 59 2 H 11.2086 10.3184 9.38154 -0.0168191 -0.0094548 -0.00969938 -0.0862435 -7.99498 -1.51957 60 2 H 10.5502 10.0017 7.92155 0.00774786 0.00417071 -0.0241436 2.47839 2.7448 -3.33197 61 1 O 6.32662 13.9495 20.2181 0.0013436 0.00359486 -0.00104685 6.83419 7.68292 3.98322 62 2 H 6.36277 14.1468 21.1975 -0.0172692 0.0215097 -0.00371934 -0.777174 -0.982125 -1.07912 63 2 H 6.96961 13.2151 20.0021 -0.0108564 -0.0159699 0.0282201 -7.49405 -2.24025 1.48831 64 1 O 19.7843 24.0007 3.34549 -0.00158303 0.00625646 0.000799297 -0.202206 5.3725 2.2768 65 2 H 19.7742 23.8066 4.32619 -0.0130957 0.00283508 0.000253382 0.548887 0.928801 -0.0992862 66 2 H 19.0657 23.4723 2.89383 -0.000617968 0.0125565 -0.00864397 -1.96382 2.59123 1.32882 67 1 O 20.8755 8.50569 0.109746 0.000690497 0.00169849 -0.00172986 2.09756 -5.08001 -9.47405 68 2 H 21.3342 8.79307 0.950274 0.0239425 -0.00914778 -0.0103859 -5.41672 1.18849 -0.20182 69 2 H 19.981 8.11936 0.333668 0.00493728 0.00238781 0.0176103 -2.35341 4.85815 -5.88833 70 1 O 4.53965 5.32672 2.72988 -0.000209627 0.00356822 6.26303e-05 -8.55714 4.85411 -14.2564 71 2 H 3.93263 6.07955 2.47633 -0.000830723 -0.000377925 -0.0111162 -1.31486 -0.964988 -1.43486 72 2 H 4.58511 4.66801 1.97918 0.0126405 0.000281966 0.00339965 -1.73882 -1.3691 1.1136 73 1 O 24.0487 8.84454 2.6073 0.000106166 -0.00101664 0.00626394 -11.1699 -0.258968 3.37105 74 2 H 24.2401 7.8799 2.7872 0.018227 0.00557557 0.0235756 4.87673 2.50905 -1.26354 75 2 H 24.3204 9.39143 3.39889 0.0146597 0.0213448 -0.01389 -2.77039 1.03127 -3.22125 76 1 O 10.4277 14.2275 13.795 0.00637882 -0.00016496 -0.00200281 4.19242 7.53605 -2.56872 77 2 H 9.90981 14.3689 12.9516 -0.00200017 -0.005884 0.00191272 -4.90945 -2.39407 2.88888 78 2 H 10.039 14.7916 14.5231 0.00608801 -0.00401616 0.00115258 0.0253304 -3.43019 2.63672 79 1 O 17.1873 10.0379 6.13787 -0.000672203 0.000746013 -0.00218192 8.05956 1.7551 14.7143 80 2 H 17.2355 10.2785 7.10704 0.030426 0.00422123 -0.00432304 -2.25269 -0.859085 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-0.00418179 -1.08102 1.16431 -0.85163 1471 1 O 21.5857 23.3588 13.1686 0.00251084 0.00383099 0.00757834 1.11349 -2.5587 -0.463392 1472 2 H 22.1999 23.6845 12.4501 -0.0174633 0.0231927 -0.0010269 -4.686 -0.0221956 -1.17156 1473 2 H 21.9843 23.5585 14.0635 0.00816032 0.0173002 0.00232206 1.02342 1.07628 -1.39016 1474 1 O 10.9049 17.2802 4.84506 -0.000430205 -0.000987527 0.00642527 4.20009 -1.39663 3.8552 1475 2 H 11.4204 16.454 5.07147 -0.0116729 -0.0103801 -0.0012311 -3.81393 -1.74999 0.504138 1476 2 H 9.94559 17.0432 4.69301 -0.00315471 0.0129974 0.000338847 1.08029 3.42098 -6.46398 1477 1 O 9.18541 16.3438 21.8419 -0.00649849 0.00190431 0.00602178 -5.96878 7.80915 1.23619 1478 2 H 9.99556 16.8154 21.4944 -0.00751529 0.00855614 0.0119491 2.37714 -5.68679 -1.28921 1479 2 H 8.44202 16.4255 21.1784 -0.004006 0.00041852 0.00268754 2.56238 -3.45813 -3.60947 1480 1 O 11.638 9.26512 22.0079 -0.00312648 -0.000301916 -0.00138579 2.03555 6.03175 -4.64351 1481 2 H 10.9839 9.69104 21.3832 -0.00343235 -0.00299834 -0.00329521 -3.22202 0.680711 3.48244 1482 2 H 11.9367 9.93633 22.686 -0.0221142 -0.00408207 0.0110978 2.53616 -1.52502 -1.36968 1483 1 O 10.1213 8.60247 24.1437 -0.000490959 -0.00595726 -0.00978068 9.10749 1.33914 1.82929 1484 2 H 10.6287 8.54856 0.128392 -0.00493502 -0.0106345 -0.00716793 0.883095 -0.152999 -0.229593 1485 2 H 10.756 8.7841 23.3929 0.00419834 -0.00623391 -0.00620711 0.644759 -3.50573 -0.56642 1486 1 O 20.9512 22.0273 21.7311 0.00122271 -0.000725444 -0.000149204 -13.1464 -18.3105 -18.7851 1487 2 H 20.3926 21.3189 22.162 0.016019 -0.0167886 -0.00683698 3.37128 -1.45783 0.815387 1488 2 H 20.5523 22.2754 20.8486 -0.000840271 -0.0047908 -0.000631266 -3.03964 -3.95281 -0.90059 1489 1 O 4.17479 21.5466 18.9322 0.00201891 -0.00349418 0.000227745 -18.1966 -5.29465 4.11452 1490 2 H 4.11016 20.6601 18.4745 -0.0265459 -0.00361105 0.0038977 3.34228 1.93825 -0.381323 1491 2 H 4.22827 21.408 19.9209 0.000419311 -0.00117657 0.000886721 3.14023 -1.00308 -0.098933 1492 1 O 1.93888 24.6979 0.406042 0.00171809 -0.00198057 0.00528537 0.595905 3.25529 -7.16155 1493 2 H 2.57874 0.188202 1.0818 0.0150982 0.0110693 -0.0140552 -2.91083 -1.29209 0.554351 1494 2 H 1.05375 0.276889 0.505692 -0.00111673 -0.0112049 0.0243531 -0.425534 -3.89998 2.96708 1495 1 O 12.2299 16.5948 15.6659 -0.00423409 0.00367383 -0.000671887 5.62467 -10.0439 3.24507 1496 2 H 12.1634 17.01 14.7588 -0.00114803 0.0169484 0.00491439 -3.42056 0.952904 1.79672 1497 2 H 12.7896 17.1747 16.2575 -0.00535941 -0.00524945 0.00955253 -7.90158 4.25882 2.43072 1498 1 O 3.79366 16.7865 18.6883 0.000637628 0.00219553 0.00323044 5.28882 9.04121 -13.4014 1499 2 H 3.38277 17.6677 18.9213 0.00926788 0.00433407 0.0113941 -0.305767 -0.809437 1.69062 1500 2 H 4.52516 16.926 18.0212 -0.016901 -0.00206269 -0.0172502 -2.20284 3.70048 -0.26207 1501 1 O 10.8442 4.48552 16.0679 -0.000515098 0.00370461 -0.000374304 2.41621 6.4946 -3.89221 1502 2 H 10.374 3.87404 16.704 0.00243789 0.0178108 0.0157424 -3.28291 4.20107 -0.929918 1503 2 H 10.1839 5.11868 15.6647 0.00406447 0.0207346 0.0183277 8.31099 6.03579 -0.772679 1504 1 O 9.59633 18.5821 19.209 -0.00276246 -0.000814454 0.00430791 -0.919056 2.9188 0.881626 1505 2 H 10.5119 18.1883 19.1298 0.0052782 0.0195086 -0.00696305 -1.37561 0.381797 2.37166 1506 2 H 8.91259 17.872 19.0425 0.0111058 -0.0112193 -0.00982427 -0.0938407 0.773412 5.00492 1507 1 O 18.0286 8.50927 0.137709 -0.00385977 -0.00143885 -0.000338375 6.0263 7.30468 -6.06412 1508 2 H 17.0754 8.20813 0.151097 -0.00942916 0.0155342 0.00532513 4.04074 -8.10808 2.8718 1509 2 H 18.2013 9.03187 24.1781 -0.00375036 0.00958032 0.00629094 -5.35515 0.336904 -1.1523 1510 1 O 20.0523 14.1403 23.951 0.00322745 -0.00541414 -0.00598956 -3.98584 -5.92877 -5.94756 1511 2 H 20.5948 13.418 24.3794 -0.00273258 -0.00390548 0.00464953 2.86303 5.20497 4.19983 1512 2 H 20.6105 14.6192 23.2739 0.0131678 -0.00750227 0.000375337 -0.0146054 3.87043 3.35271 1513 1 O 23.2427 23.8651 15.3003 -0.00439098 0.00603883 -0.00436462 -1.32609 2.05403 5.78897 1514 2 H 23.6595 24.7724 15.3516 -0.0324637 0.0181919 0.0135834 -2.06824 -2.17073 -2.13039 1515 2 H 23.005 23.5551 16.2206 0.00165018 -0.0179917 -0.0106135 -0.0796628 4.42468 0.0904114 1516 1 O 11.9696 21.235 20.8999 -0.00608309 0.00145051 0.00304708 9.47522 3.89139 -3.63929 1517 2 H 12.4594 20.3761 20.7518 -0.0227266 -0.00635475 -0.00845959 3.39258 3.35229 -1.27258 1518 2 H 12.2237 21.8903 20.1888 0.0229707 0.0132943 0.0239605 -3.4723 -2.72015 0.419094 1519 1 O 24.0961 0.45561 3.51819 0.00695836 0.0050461 -0.00593248 -6.84665 -13.8531 8.87516 1520 2 H 23.3698 1.01126 3.11416 -0.0113924 -0.00940285 0.00651696 4.08388 -0.204084 -2.42874 1521 2 H 23.9987 24.3831 3.21467 0.00965381 -0.000767568 0.0105774 -0.286006 -0.804471 2.82335 1522 1 O 11.2202 16.7594 0.543361 -0.000826708 -0.00642935 0.000789052 5.40368 -5.67402 7.68148 1523 2 H 10.7301 17.2344 1.27396 0.0112771 -0.013507 0.0138814 -3.85897 1.94572 -5.06496 1524 2 H 12.0825 17.2307 0.359401 -0.00331065 -0.0049941 -0.00842691 -4.58689 6.36538 -4.06534 1525 1 O 1.90045 22.8727 18.2969 -0.0055506 0.00817012 0.00254489 -10.0965 -5.17578 1.47968 1526 2 H 1.95233 23.7183 18.8277 0.00462959 0.00586843 0.00567489 0.579671 1.30617 -3.18612 1527 2 H 2.64094 22.2602 18.5726 -0.00943599 0.000370392 -0.00344911 4.26778 3.86519 -4.80391 1528 1 O 19.6238 16.0668 1.12614 0.00540806 -0.00756588 0.000665303 -1.50798 3.91536 -12.0853 1529 2 H 19.9797 15.516 1.88075 0.0096581 0.0136818 0.0144315 0.530298 8.39868 2.76633 1530 2 H 19.6926 15.5486 0.273931 0.0274004 -0.0207738 0.0102173 -0.518941 -5.72697 4.9751 1531 1 O 19.9417 0.984627 22.0081 0.00253039 0.00492852 0.00204409 -9.7282 3.64529 -3.32822 1532 2 H 20.5051 0.226721 22.3363 0.00253978 6.77649e-05 -0.00844089 4.35652 4.60248 0.333242 1533 2 H 20.0944 1.11361 21.0286 -0.00649363 0.0107658 0.00115758 0.752138 2.5133 0.600841 1534 1 O 17.8691 16.9536 20.547 -0.000428059 0.00352776 -0.00343784 -4.12645 -7.57131 4.59775 1535 2 H 18.0602 16.362 21.3299 -0.0081796 -0.00453233 -0.00732434 0.950194 -0.702985 -0.620898 1536 2 H 17.5756 16.3953 19.7713 -0.0292809 0.0145317 -0.000766392 2.13254 2.26548 0.409314 ITEM: TIMESTEP 50076 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0173976 24.8518 -0.0173976 24.8518 -0.0173976 24.8518 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.298 23.083 20.9991 0.00343468 -0.00026766 0.00341909 1.0786 8.26088 -1.075 2 2 H 18.2206 23.3966 20.7759 0.00760088 -0.00235085 0.0166051 -0.744835 -0.863802 -3.19241 3 2 H 17.2834 22.7292 21.9341 -0.0125797 0.00676281 0.00607725 1.13652 7.01802 1.5814 4 1 O 2.23091 19.1663 19.3851 -5.42904e-05 -0.000318072 -0.00211005 2.82687 -6.73968 5.39277 5 2 H 2.12106 19.5332 18.4616 0.0154721 0.0156446 0.00213585 3.12974 -0.730145 1.22415 6 2 H 2.11739 19.9026 20.0518 0.00957981 -0.00758311 0.00791267 -1.46674 -1.62656 0.476401 7 1 O 4.21324 2.98734 1.0034 0.000548572 -0.00403341 0.00341607 4.10112 7.52569 0.390423 8 2 H 3.79531 2.5211 1.78281 0.00180567 -0.00433759 0.00421412 0.0885279 -7.19827 -4.69186 9 2 H 3.4965 3.36438 0.417175 -0.000920152 -0.0153538 -0.00247421 0.627089 0.139217 0.0603633 10 1 O 6.78428 23.0423 24.7514 -0.000208757 0.00192861 -0.00665158 1.01353 3.37726 0.643795 11 2 H 6.96078 22.1584 0.314666 -0.0314091 -0.0154133 -0.0288607 -1.76174 2.97305 -3.45689 12 2 H 7.58852 23.3241 24.2286 0.00985024 -0.0132845 0.00015953 -3.34589 -2.76248 -5.02506 13 1 O 7.49448 2.60008 4.36423 -0.00412273 -0.00106374 -0.000588441 6.18625 -11.282 0.74157 14 2 H 8.45424 2.32695 4.30273 -0.00216128 0.00047453 0.0189266 -1.21864 -1.58655 -5.7142 15 2 H 7.04909 2.08927 5.09924 -0.0169616 0.00207869 -0.00584551 3.97424 -1.74111 0.818503 16 1 O 17.7295 15.0352 22.7781 0.00777653 -8.85861e-05 -0.00557121 1.79179 1.19902 -5.90342 17 2 H 18.5984 14.659 23.0991 0.0129109 0.00813892 -0.00907523 -1.07899 0.685825 2.72445 18 2 H 17.3818 14.476 22.0259 0.00362818 -0.0109472 0.00411327 1.90685 -2.24542 1.27768 19 1 O 14.1368 22.5331 22.9206 -0.00358441 -0.00394387 -0.00674469 12.1057 -3.06554 -4.44536 20 2 H 14.6019 21.723 23.277 -0.00728069 -0.0136037 -0.0231898 -3.46871 -0.269292 2.47095 21 2 H 13.8761 22.3757 21.9683 -0.023644 0.00855513 -0.00356335 -1.84168 -2.98365 2.35016 22 1 O 16.5901 1.92429 22.1414 0.00216861 0.00716871 -0.00498748 7.06542 -2.57295 -0.638626 23 2 H 16.208 2.57356 21.4842 -0.0163324 0.00610573 0.00436506 -0.923346 -2.3958 0.150504 24 2 H 17.5636 1.7947 21.9544 -0.00167172 0.0108135 -0.028765 -0.617664 2.43623 0.350228 25 1 O 1.18231 3.81078 0.190358 -0.00100961 0.00465187 0.00162896 -2.12698 -4.7164 -0.460082 26 2 H 0.624177 3.34829 24.371 -0.020587 0.011997 0.0122418 -2.13511 0.517192 2.99232 27 2 H 1.30278 4.76925 24.8019 -0.0039485 0.00641504 0.0058901 0.28647 -0.393258 0.143993 28 1 O 6.27533 14.0004 3.8085 -0.0010064 -0.00153885 -0.007004 4.17393 5.50066 5.55024 29 2 H 6.92659 14.0228 3.05028 -0.00375418 -0.0136744 -0.0100118 -3.85085 -5.59428 -2.81197 30 2 H 5.77932 14.8675 3.84751 0.0309288 0.0163282 0.00886711 0.449608 -3.69897 -6.11498 31 1 O 8.94536 1.0664 21.5616 0.00428655 -0.00714445 -0.00291358 -11.65 -4.95086 -2.66553 32 2 H 8.96773 0.874354 20.5807 -0.00155637 -0.0376321 0.0026422 5.22317 4.6437 1.46119 33 2 H 8.02845 1.36881 21.8211 0.00660176 0.00452426 -0.00746536 -0.986172 2.87739 -6.35462 34 1 O 7.8621 8.84734 6.19854 -0.00513274 0.00036073 -0.00130805 4.31169 -12.4164 3.24075 35 2 H 8.54298 9.52061 5.91105 0.0031233 -0.00437937 0.00632198 0.0502842 -0.490626 1.65964 36 2 H 7.37449 9.18864 7.00183 -0.00559987 -3.54653e-05 -0.00112709 -2.52494 -0.72406 -1.53813 37 1 O 7.62786 8.96519 23.9942 0.00568944 -0.00383919 0.00560341 -8.4328 16.0241 -1.26178 38 2 H 7.22462 8.68056 24.8637 -0.00368337 0.00316917 0.00381339 -3.23633 3.8114 -0.823215 39 2 H 8.6245 8.96534 24.0733 0.00495834 0.002055 0.0179271 -1.02077 -6.89866 0.143562 40 1 O 17.197 0.428044 15.514 -0.00395931 -0.00256705 0.00253488 -5.15767 -1.80666 2.73068 41 2 H 17.4661 0.0183513 14.6426 -0.00412451 -0.0175144 0.00922035 0.585097 4.49095 -0.951806 42 2 H 17.9876 0.460771 16.1251 -0.00297373 0.0103059 0.000958282 -0.10989 0.154498 -0.810518 43 1 O 19.9376 1.87236 2.95877 0.00275955 -0.000829632 0.00189465 -16.9346 -2.04052 2.76639 44 2 H 19.1623 2.14142 2.38776 -0.0119636 -0.0035535 0.0202108 -1.65193 0.679466 3.73761 45 2 H 19.7865 0.949547 3.3125 0.00782957 0.00389504 0.0171069 4.74257 -2.8229 -6.34086 46 1 O 23.6997 1.01462 6.2422 -0.00437104 -0.00385335 0.00611353 -3.93007 2.62705 -10.3942 47 2 H 23.9163 0.615807 5.35137 -0.0203293 -0.0251728 0.011511 -3.41058 2.61876 -0.507817 48 2 H 22.9384 1.65522 6.14432 0.000438634 0.00171567 0.00268819 -0.673435 -0.10735 2.64732 49 1 O 22.3124 8.90185 12.4068 0.0049583 0.00488503 -0.000220507 3.5537 0.81127 4.37526 50 2 H 22.2829 7.90355 12.3615 0.00859903 0.00566383 -0.0247006 0.637051 1.63739 -2.01236 51 2 H 21.5129 9.23654 12.9052 -0.000209027 -0.00976178 0.00179636 -1.37207 -1.09894 -2.72903 52 1 O 2.53081 4.1775 22.1235 0.00230348 0.00267021 0.00201418 -0.824346 1.63841 -8.79912 53 2 H 1.69383 3.65703 22.2911 -0.00462701 0.0126163 -0.000252705 1.63138 -1.09522 1.85415 54 2 H 2.90485 3.92846 21.2304 -0.00258577 0.0040892 -0.000699325 1.20649 -3.27515 1.02194 55 1 O 5.32365 9.32193 4.13494 0.00280979 0.0047844 0.00237893 -5.76314 5.60716 8.93737 56 2 H 6.17644 9.81255 4.31265 -0.00187617 0.0165562 -0.00629813 0.411071 -1.14492 -2.29779 57 2 H 5.04991 9.4632 3.18382 -0.00498998 -0.00499325 0.00292879 -0.61478 -3.04961 0.54304 58 1 O 11.3334 10.4068 8.38749 0.0016977 -0.0030333 -0.00696082 5.58575 5.10052 4.15079 59 2 H 11.192 10.3077 9.37224 -0.0168618 -0.0127094 -0.0103764 -0.0952415 -7.67082 -1.72815 60 2 H 10.5589 10.007 7.89777 0.00875416 0.0054181 -0.0254642 2.35853 3.25873 -2.9959 61 1 O 6.32949 13.9529 20.2153 0.00151951 0.0037924 -0.000936795 6.58701 7.34116 4.45597 62 2 H 6.34676 14.1677 21.1915 -0.0175159 0.0210873 -0.00415982 -0.386858 -1.08342 -1.03771 63 2 H 6.95848 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24.2566 7.88707 2.81278 0.0201133 0.00662671 0.0229201 4.18503 2.547 -1.92781 75 2 H 24.3317 9.4137 3.38646 0.0133783 0.0216677 -0.0151369 -3.42413 0.493765 -2.76614 76 1 O 10.4346 14.227 13.7926 0.00647602 2.25777e-05 -0.00206243 3.09629 6.80827 -1.9453 77 2 H 9.90738 14.362 12.9539 -0.00392693 -0.00677938 0.00311744 -4.37015 -1.91117 2.9123 78 2 H 10.0457 14.7864 14.5244 0.00621442 -0.00537828 0.00224358 0.575002 -3.1263 2.61769 79 1 O 17.1856 10.0392 6.13736 -0.000448391 0.000804427 -0.00181743 9.06999 2.69477 13.2067 80 2 H 17.2643 10.2831 7.10373 0.029209 0.0037888 -0.00471355 -3.65374 -1.2302 -0.723193 81 2 H 17.5083 9.10262 6.00264 0.00211618 0.00261354 -0.0100366 -3.32715 -0.945757 0.749316 82 1 O 9.90751 14.2908 23.7794 0.00509645 0.00676337 -0.00281551 -3.37439 -2.25774 -1.08175 83 2 H 9.48757 14.4593 22.8879 0.00941482 0.00518757 -0.00541232 3.3862 4.50742 -0.789255 84 2 H 10.1298 15.1636 24.2134 0.00175547 0.00778334 -0.00259932 3.96801 -2.54115 2.50772 85 1 O 9.83812 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0.011109 -7.07734e-05 -0.0517286 3.36192 4.73006 1455 2 H 7.5275 9.38417 1.66854 -0.000717387 0.0125669 -0.00163708 -2.94887 4.02285 3.07219 1456 1 O 16.6107 13.847 20.4644 -0.00519291 -0.00513024 -0.00012967 -4.60997 -4.01708 -3.02378 1457 2 H 16.658 12.9291 20.0712 0.0189431 -0.0130707 0.0207666 3.33389 1.7838 2.16244 1458 2 H 15.7268 13.9716 20.9146 -0.007943 -0.01869 -0.00126116 -0.00342038 -2.2374 -0.141165 1459 1 O 20.7805 14.0172 16.633 0.000562264 -0.00207649 0.000298754 -5.11889 8.11238 14.0056 1460 2 H 20.3221 13.8694 17.5091 0.0100525 -0.0234698 0.00190463 3.72958 -1.81661 1.0777 1461 2 H 21.706 14.3591 16.7946 0.000551497 -0.000466745 -0.00158124 -0.311872 1.7979 -2.08508 1462 1 O 13.9306 8.71841 1.64181 -0.0025651 0.00269479 -0.00654977 -0.863564 13.2091 -7.99718 1463 2 H 14.2167 9.33517 2.3748 0.00629098 -0.00955812 0.00061607 0.807494 -1.61975 0.282807 1464 2 H 14.7009 8.55211 1.02657 -9.66378e-07 -0.0152348 0.00118909 0.544872 -8.44606 4.3146 1465 1 O 23.6512 9.02372 20.1923 0.00886885 0.00264341 0.00655177 -3.73231 -3.53825 12.5073 1466 2 H 22.8439 9.19774 20.7558 -0.0147991 -0.0141707 -0.0218061 0.192221 0.103571 -5.77545 1467 2 H 23.9481 8.07748 20.3187 -0.00231208 -0.0042584 -0.0170965 1.84068 1.66886 -4.01231 1468 1 O 3.59287 0.539378 2.38283 -0.00281501 0.00525892 0.00415242 -8.47774 4.41689 0.881607 1469 2 H 3.0409 0.454248 3.21205 -0.00101464 0.00744174 0.00586046 0.945439 1.24365 1.09042 1470 2 H 4.39302 -0.0559623 2.45256 -0.0126869 -0.00941905 -0.00442198 -0.630899 1.6942 -0.299538 1471 1 O 21.5861 23.36 13.176 0.00253222 0.00378197 0.00755111 0.464021 -1.27607 -1.79032 1472 2 H 22.1792 23.7051 12.4488 -0.0192987 0.023026 -0.00142799 -4.13115 -0.813961 -0.759272 1473 2 H 21.9904 23.5734 14.0651 0.00858916 0.017546 0.00175872 1.03093 0.0831449 -1.32712 1474 1 O 10.9049 17.278 4.85332 -0.000333393 -0.00102706 0.00652507 3.21268 -1.60412 3.63041 1475 2 H 11.4081 16.4423 5.07207 -0.0132218 -0.0110368 -0.00103196 -3.63142 -1.39907 0.456991 1476 2 H 9.94325 17.0558 4.69383 -0.00264835 0.0143805 -0.00233709 1.36368 3.22411 -6.42821 1477 1 O 9.1796 16.3449 21.8457 -0.00665582 0.00211172 0.00604997 -5.91471 8.00809 0.783702 1478 2 H 9.98911 16.8217 21.504 -0.00649596 0.00619166 0.0114055 2.54433 -5.71662 -1.34696 1479 2 H 8.43948 16.4243 21.1783 -0.00291213 -0.00100024 0.00118422 2.71316 -3.37757 -3.63681 1480 1 O 11.635 9.26564 22.0042 -0.00308307 -0.000148079 -0.00150873 1.35453 5.73863 -4.7261 1481 2 H 10.9801 9.68882 21.3785 -0.00472577 -0.00271536 -0.00190533 -3.0043 0.686835 3.21821 1482 2 H 11.9153 9.93251 22.6944 -0.0208406 -0.00464275 0.0104125 3.63127 -1.17032 -1.94766 1483 1 O 10.1215 8.59743 24.1312 -0.000236215 -0.00592415 -0.00972148 10.3833 1.32702 2.91858 1484 2 H 10.6244 8.53881 0.124068 -0.0045215 -0.0106644 -0.00726686 1.11611 0.0243633 -0.236848 1485 2 H 10.7608 8.77799 23.384 0.00445179 -0.00776011 -0.0064716 0.570307 -3.83807 -0.698946 1486 1 O 20.9503 22.0241 21.7285 0.000881042 -0.00122589 -0.000647214 -13.0074 -19.9408 -19.2932 1487 2 H 20.4075 21.2997 22.153 0.0172955 -0.0172394 -0.00643938 2.75563 -0.690013 1.10982 1488 2 H 20.5489 22.2675 20.8458 -0.00210011 -0.00639115 -0.000981155 -3.02861 -3.75026 -0.78415 1489 1 O 4.17851 21.5409 18.931 0.00152399 -0.0036207 0.000332414 -19.6951 -4.30116 3.88414 1490 2 H 4.08626 20.655 18.4769 -0.0250632 -0.00290694 0.00375538 3.83854 1.45904 -0.309877 1491 2 H 4.23127 21.4045 19.92 0.00175177 -0.00162312 0.00083658 3.27849 -1.14652 -0.143892 1492 1 O 1.94308 24.6931 0.414061 0.00173612 -0.00188879 0.00508978 0.743972 3.80801 -7.91437 1493 2 H 2.59555 0.201881 1.07053 0.0137867 0.0104627 -0.0136034 -3.4293 -1.64609 1.64264 1494 2 H 1.05522 0.267731 0.533465 -0.0012228 -0.0127862 0.0254192 -0.0838664 -3.7022 2.13418 1495 1 O 12.2258 16.5974 15.6645 -0.00408381 0.00342035 -0.000569332 5.9627 -9.4224 4.61225 1496 2 H 12.1616 17.0261 14.7636 -0.00263216 0.0171295 0.00558835 -3.7278 -0.104487 1.44318 1497 2 H 12.7825 17.1692 16.2667 -0.00854821 -0.00339508 0.0104191 -7.45331 4.68239 1.73036 1498 1 O 3.7964 16.7878 18.6899 0.000773957 0.0024189 0.00289707 5.12154 7.98977 -12.1635 1499 2 H 3.3941 17.6706 18.9315 0.00906932 0.00397873 0.011988 -0.664071 -0.908669 1.15437 1500 2 H 4.50966 16.9236 18.0026 -0.0177801 -0.000550447 -0.0172864 -2.00843 3.58789 0.112204 1501 1 O 10.8441 4.49117 16.0667 -0.000450276 0.0038983 -0.000451186 2.5522 8.23214 -1.97833 1502 2 H 10.3762 3.89473 16.7185 0.00100435 0.019324 0.0150729 -3.62686 3.06396 -2.31776 1503 2 H 10.1902 5.14239 15.6821 0.00757239 0.0230461 0.0177798 8.58312 5.0707 -1.89283 1504 1 O 9.59422 18.5799 19.2117 -0.00278393 -0.000725388 0.00432905 -0.660103 3.91029 0.63731 1505 2 H 10.5173 18.2066 19.1218 0.00469308 0.0195839 -0.00598438 -1.45084 -0.0465545 2.35312 1506 2 H 8.9245 17.8596 19.0322 0.0110341 -0.0109373 -0.00765802 -0.267762 0.601239 5.4453 1507 1 O 18.0235 8.50885 0.140181 -0.00369964 -0.00124712 -0.000495034 6.30621 7.3889 -5.90756 1508 2 H 17.0657 8.22297 0.159904 -0.00782826 0.0121546 0.00646648 3.68527 -8.19573 2.61921 1509 2 H 18.1951 9.04231 24.1814 -0.0059636 0.00964145 0.00576422 -5.30211 -0.0560318 -1.3942 1510 1 O 20.0537 14.1344 23.9423 0.00313139 -0.00556897 -0.00613161 -3.4324 -5.78796 -4.77912 1511 2 H 20.5907 13.4149 24.3822 -0.00153094 -0.00176777 0.00629188 2.92993 5.09928 3.70582 1512 2 H 20.6218 14.612 23.2724 0.0129971 -0.00593188 0.00162678 -0.826156 3.70582 2.67575 1513 1 O 23.2358 23.8685 15.2954 -0.00442863 0.00610445 -0.00421346 -1.45314 2.82714 5.86828 1514 2 H 23.624 24.7873 15.3641 -0.0331301 0.0172407 0.012646 -1.09615 -2.43753 -2.40479 1515 2 H 23.0042 23.5354 16.2091 0.00164034 -0.0161523 -0.0105071 0.0299495 4.46216 0.437306 1516 1 O 11.9638 21.2344 20.9009 -0.00583441 0.00155068 0.00296278 9.67785 3.73552 -2.87607 1517 2 H 12.4374 20.3686 20.7412 -0.0212951 -0.00500197 -0.00892356 3.53629 3.17399 -0.950605 1518 2 H 12.246 21.9008 20.211 0.0213605 0.0121722 0.0239515 -4.31769 -2.70493 -0.496592 1519 1 O 24.1002 0.46329 3.51447 0.00676303 0.00466203 -0.00569686 -8.247 -15.63 9.27687 1520 2 H 23.3567 1.0045 3.12236 -0.00963952 -0.00936819 0.00536066 4.37699 0.384467 -3.1512 1521 2 H 24.0056 24.3793 3.228 0.00950213 -0.00105006 0.0115891 -0.458464 -0.555375 2.0357 1522 1 O 11.2197 16.7519 0.547045 -0.000686071 -0.00658407 0.000991889 5.36919 -6.01229 7.81117 1523 2 H 10.741 17.2202 1.28941 0.00962335 -0.0125693 0.0117706 -4.12409 2.59087 -5.12397 1524 2 H 12.0783 17.2259 0.352968 -0.00527998 -0.00235602 -0.010122 -4.89592 6.35108 -4.08884 1525 1 O 1.89724 22.8784 18.2981 -0.00580325 0.00803014 0.00258278 -9.09759 -5.71238 1.36074 1526 2 H 1.95954 23.7218 18.8312 0.00483012 0.0064365 0.00430742 0.379814 1.42223 -3.40994 1527 2 H 2.63469 22.2591 18.5667 -0.00766565 0.00197806 -0.00537125 4.27455 3.87946 -4.45133 1528 1 O 19.6275 16.0585 1.12931 0.00537334 -0.00747174 0.000357145 -1.2691 3.45495 -11.4939 1529 2 H 19.9877 15.5307 1.89823 0.00982856 0.0170792 0.0153694 0.277173 7.9494 1.7316 1530 2 H 19.7182 15.5259 0.288039 0.02708 -0.0229897 0.012268 -1.06338 -4.91876 4.89024 1531 1 O 19.9423 0.992294 22.0079 0.00228906 0.00502519 0.00195075 -8.78333 3.63503 -3.85548 1532 2 H 20.5066 0.230613 22.3256 0.00429719 0.00193553 -0.00826662 4.10643 4.39566 0.518337 1533 2 H 20.0863 1.12756 21.0278 -0.00618002 0.0116944 0.00138418 0.767976 1.94468 0.489212 1534 1 O 17.8673 16.956 20.5417 -0.000545356 0.00332526 -0.00332185 -4.83333 -7.99297 4.34921 1535 2 H 18.0509 16.3564 21.3204 -0.0077446 -0.00479212 -0.0075672 1.15712 -0.542127 -0.538646 1536 2 H 17.5456 16.4094 19.7689 -0.0282469 0.0153355 -0.000608799 2.89063 1.58594 0.351003 ITEM: TIMESTEP 50077 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.014564 24.8489 -0.014564 24.8489 -0.014564 24.8489 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3003 23.0804 21.0006 0.00345342 -4.21958e-05 0.00339385 0.279049 8.98582 -0.930981 2 2 H 18.2268 23.3916 20.7899 0.00728022 -0.00267266 0.0151973 -0.810534 -0.683316 -3.61325 3 2 H 17.2699 22.7351 21.9383 -0.012011 0.00962457 0.00669119 1.62055 6.75957 1.36792 4 1 O 2.23321 19.1644 19.3815 3.6598e-05 -0.000489183 -0.00195541 4.12438 -6.33775 6.47833 5 2 H 2.13953 19.547 18.4626 0.0165355 0.0151589 0.00262954 1.97207 -1.63178 1.1513 6 2 H 2.12901 19.893 20.0581 0.00881189 -0.00817795 0.00802389 -2.24616 -1.22867 0.0484342 7 1 O 4.21571 2.98555 1.00942 0.000654862 -0.0038397 0.00342944 4.01459 7.37576 0.556305 8 2 H 3.7991 2.51752 1.78848 0.00187056 -0.00735086 0.00225859 0.221608 -7.31261 -4.73507 9 2 H 3.49774 3.35112 0.417448 -0.000621851 -0.015243 -0.00245517 0.811305 0.415786 0.0348138 10 1 O 6.78537 23.0419 24.742 -0.000192524 0.0020002 -0.0066532 0.232376 2.05486 -0.621117 11 2 H 6.93025 22.1414 0.287845 -0.0319377 -0.0139588 -0.0299623 -0.741668 4.05582 -1.81011 12 2 H 7.59877 23.3077 24.225 0.00843228 -0.0142378 -0.00188847 -3.499 -1.81156 -4.84174 13 1 O 7.49156 2.6011 4.36549 -0.00396161 -0.00135669 -0.000567639 6.22509 -11.0958 0.862136 14 2 H 8.45273 2.32939 4.32232 -0.00260584 -0.000201529 0.0164674 -0.92008 -1.67113 -6.15972 15 2 H 7.03417 2.09334 5.09523 -0.0152799 0.0013102 -0.00547448 4.15088 -1.96407 0.977116 16 1 O 17.7361 15.0346 22.7701 0.00782536 -5.06551e-05 -0.00572663 1.77082 1.70343 -5.85857 17 2 H 18.6097 14.6667 23.0882 0.0124495 0.00838305 -0.00793916 -1.16226 0.479022 2.76134 18 2 H 17.3847 14.4641 22.0281 0.00440274 -0.0118194 0.00464108 1.81967 -1.9415 1.25943 19 1 O 14.1329 22.5268 22.9114 -0.00326686 -0.00401812 -0.00687101 12.2562 -2.52548 -5.0659 20 2 H 14.5934 21.7073 23.2518 -0.00871313 -0.0136708 -0.0220419 -3.42223 -0.035271 3.09176 21 2 H 13.8517 22.3813 21.9631 -0.0243896 0.00725268 -0.00257297 -1.71722 -3.30301 2.42608 22 1 O 16.5914 1.93381 22.1342 0.0023378 0.00709562 -0.00500924 5.82512 -3.17457 -0.915626 23 2 H 16.1906 2.58141 21.4865 -0.016654 0.00516384 0.00446196 -0.603261 -2.15039 0.310286 24 2 H 17.5606 1.80844 21.9235 -0.0019141 0.0118574 -0.0285036 -0.547724 2.57798 0.948887 25 1 O 1.18383 3.81733 0.194768 -0.00107655 0.00453121 0.00162058 -2.96913 -4.61276 -0.217076 26 2 H 0.605833 3.36246 24.3811 -0.0213113 0.0121631 0.013442 -1.32545 0.266591 2.77279 27 2 H 1.30142 4.77733 24.805 -0.00380363 0.00623949 0.00591429 0.416931 -0.461403 -0.0356228 28 1 O 6.27578 13.9985 3.80353 -0.000872464 -0.00140494 -0.00684255 6.0902 4.77362 6.95014 29 2 H 6.92328 14.0076 3.04182 -0.00551641 -0.01595 -0.0112342 -4.63377 -5.34971 -3.06315 30 2 H 5.81186 14.8825 3.85707 0.0308294 0.01476 0.00608738 -0.971047 -3.87856 -7.28914 31 1 O 8.95028 1.06177 21.5566 0.00398176 -0.00726814 -0.0029696 -11.751 -4.35031 -1.55421 32 2 H 8.96805 0.840315 20.5818 0.000627939 -0.0355835 0.00312845 5.30225 5.27817 0.877726 33 2 H 8.03584 1.37645 21.8102 0.00619577 0.00560581 -0.0101109 -0.978913 2.3269 -6.38022 34 1 O 7.85806 8.84835 6.19869 -0.00501425 3.08781e-05 -0.0012137 4.86209 -12.8147 4.00269 35 2 H 8.54699 9.51679 5.9192 0.00304179 -0.00451006 0.00695579 -0.447306 -0.13294 1.38509 36 2 H 7.36951 9.18919 7.00162 -0.006644 -0.000346415 -0.00175827 -2.49752 -0.773943 -1.5011 37 1 O 7.63454 8.96235 23.9972 0.0054441 -0.00340201 0.00557442 -10.453 17.4905 -1.07889 38 2 H 7.22144 8.68537 24.8645 -0.00490856 0.004663 0.00347621 -2.66109 3.38095 -0.806494 39 2 H 8.63011 8.96675 24.0886 0.00454576 -0.000956254 0.0178301 -0.973775 -7.61138 -0.635819 40 1 O 17.1919 0.428185 15.5158 -0.00409114 -0.00261306 0.0026103 -4.83596 -1.65539 2.98021 41 2 H 17.461 0.00459365 14.6511 -0.00389584 -0.0155831 0.00873932 0.522257 4.83788 -1.37842 42 2 H 17.9834 0.473834 16.125 -0.00301747 0.0102918 0.000628228 -0.0966756 -0.236972 -0.780903 43 1 O 19.9384 1.87391 2.96286 0.00230938 -0.000867603 0.00198052 -17.5498 -0.844762 3.75792 44 2 H 19.1485 2.14035 2.41103 -0.0125151 -0.00333041 0.0216131 -0.98813 0.400205 2.99014 45 2 H 19.7937 0.95547 3.33037 0.0097494 0.00261729 0.014285 4.49567 -3.33824 -7.2782 46 1 O 23.6927 1.0134 6.24958 -0.0044835 -0.00378429 0.00584939 -4.57258 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-0.0210731 3.56575 -5.66497 -2.46459 1437 2 H 5.27271 15.7016 24.0908 -0.00386953 0.00188949 0.00412488 1.02053 4.63418 -1.57365 1438 1 O 3.50887 12.1798 17.9368 0.00104359 -0.000196488 -0.00534431 -2.23962 3.57474 -0.63937 1439 2 H 2.9642 12.6333 17.2317 -0.000691232 -0.0127934 -0.0124274 0.965338 -1.1841 -1.05137 1440 2 H 3.47738 12.7172 18.7793 -0.0226688 -0.00109727 -0.00537937 0.22126 0.731842 -1.98206 1441 1 O 24.5663 21.7731 23.111 0.00155651 -0.00104859 -0.00362523 -1.74864 0.388055 6.74373 1442 2 H 0.616212 22.1751 23.1717 -0.00334463 0.0127075 -0.0169736 -0.138696 -2.53031 1.92581 1443 2 H 24.0245 22.0561 23.9022 0.000715267 0.0111558 -0.00828036 -2.26255 1.32227 -2.0591 1444 1 O 3.14299 15.6959 1.19472 0.00409558 0.00476045 -0.00111894 6.09329 2.05292 -3.0974 1445 2 H 3.02934 16.6682 0.991698 0.0226364 0.00668291 -0.00353449 -4.06893 0.411781 7.975 1446 2 H 3.99213 15.5589 1.70438 0.0057434 -0.0111973 -0.0076799 -3.80121 0.370506 5.37734 1447 1 O 6.09706 18.9998 24.4484 0.00111365 -0.000813117 0.00249888 -10.6939 -3.29039 -4.5168 1448 2 H 5.36532 19.0357 23.7681 0.0130124 -0.0145679 -0.0113461 2.1914 -1.49738 -1.5562 1449 2 H 6.81474 18.3791 24.1333 0.00802312 -0.00539368 0.0265469 1.44054 4.07484 1.10866 1450 1 O 9.78408 17.4084 11.8923 0.0011676 -0.00311457 0.00612043 -2.19034 5.03039 3.68037 1451 2 H 9.43361 17.0286 12.7482 0.01128 -0.0099335 0.00750864 -1.06769 0.696321 -0.425802 1452 2 H 9.11215 18.0417 11.509 0.0034614 0.012629 0.0274705 1.12287 -1.96942 -1.25065 1453 1 O 6.71067 8.8215 1.66395 0.00141414 0.00910543 -0.00296258 2.60644 -3.84896 -5.03687 1454 2 H 6.86676 8.01686 2.23643 0.00265562 0.0124792 0.00183293 -0.113675 3.22364 4.44142 1455 2 H 7.52729 9.39826 1.66999 -0.00192388 0.0141924 -0.000412694 -2.86262 3.79086 2.82878 1456 1 O 16.6045 13.8415 20.4624 -0.00530217 -0.00524631 -0.000195428 -3.63066 -4.74591 -2.00175 1457 2 H 16.6767 12.9163 20.0907 0.0202124 -0.0122096 0.0215159 2.75508 2.38318 1.41866 1458 2 H 15.7181 13.9521 20.9114 -0.00793425 -0.0195657 -0.00136148 0.0565577 -1.95542 -0.340402 1459 1 O 20.7791 14.0149 16.6325 0.00043084 -0.00187827 0.000671589 -4.94317 7.09121 14.4977 1460 2 H 20.3312 13.8452 17.5101 0.0115024 -0.0239729 0.0022998 3.24174 -0.574493 0.823417 1461 2 H 21.7043 14.3586 16.7916 0.000387582 0.000328749 -0.00240533 -0.478584 2.03517 -1.88291 1462 1 O 13.9277 8.72212 1.63761 -0.00256967 0.0030383 -0.00675474 0.570548 12.9994 -7.53247 1463 2 H 14.2227 9.32598 2.37777 0.00653169 -0.0101813 0.000704778 0.343407 -1.3694 0.143699 1464 2 H 14.7005 8.536 1.03125 5.83843e-05 -0.0187398 0.00298205 -0.258939 -8.41849 4.32163 1465 1 O 23.6575 9.0271 20.1973 0.00875126 0.00254088 0.00687272 -5.45525 -4.36025 11.8913 1466 2 H 22.8268 9.18432 20.7309 -0.0145105 -0.0139731 -0.0240903 1.21895 0.868281 -5.1988 1467 2 H 23.9436 8.07455 20.299 -0.0014436 -0.00347786 -0.0186813 2.34658 2.09746 -3.59913 1468 1 O 3.59196 0.547402 2.38928 -0.00302011 0.00537492 0.00417311 -7.14349 4.33732 0.609179 1469 2 H 3.04222 0.464675 3.22024 -0.000699135 0.00786642 0.006234 0.575948 0.792018 0.701029 1470 2 H 4.38203 -0.0621877 2.45034 -0.0128542 -0.00862349 -0.00443829 -0.157166 2.15162 0.227082 1471 1 O 21.5866 23.3613 13.1833 0.00253276 0.00376575 0.0074882 -0.477943 -0.0475337 -3.18673 1472 2 H 22.1568 23.7253 12.4472 -0.0208656 0.0225389 -0.00165479 -3.39082 -1.56478 -0.331407 1473 2 H 21.997 23.5884 14.0662 0.00903804 0.0173756 0.00122512 1.11971 -0.928288 -1.246 1474 1 O 10.9049 17.2759 4.86162 -0.000263405 -0.0010721 0.00661786 2.14648 -1.81737 3.32197 1475 2 H 11.3944 16.4301 5.07281 -0.0146887 -0.0115443 -0.000849589 -3.41737 -1.03029 0.423031 1476 2 H 9.94144 17.0698 4.69192 -0.00201749 0.0156784 -0.00497467 1.67927 3.00846 -6.27551 1477 1 O 9.1736 16.3462 21.8496 -0.00681025 0.0023234 0.00606321 -5.74792 8.13215 0.0950761 1478 2 H 9.98369 16.8257 21.513 -0.00541708 0.003822 0.0108563 2.66241 -5.70818 -1.31459 1479 2 H 8.43804 16.4217 21.1768 -0.00176478 -0.00238108 -0.000306696 2.81846 -3.27346 -3.54757 1480 1 O 11.6322 9.26628 22.0005 -0.00305712 -3.02864e-06 -0.0016332 0.698132 5.35637 -4.75829 1481 2 H 10.9751 9.68687 21.3752 -0.0059154 -0.00242799 -0.00062769 -2.72039 0.701393 2.93968 1482 2 H 11.8953 9.92819 22.702 -0.0191289 -0.00503348 0.00949853 4.64384 -0.70564 -2.47002 1483 1 O 10.1219 8.59239 24.1188 5.13081e-05 -0.00589314 -0.00963406 11.6082 1.17546 3.98055 1484 2 H 10.6205 8.52903 0.119553 -0.00401036 -0.0106152 -0.00736789 1.35268 0.22748 -0.239791 1485 2 H 10.7657 8.77027 23.3749 0.00466614 -0.00940984 -0.00678942 0.456182 -4.09903 -0.823209 1486 1 O 20.9491 22.0204 21.7255 0.000545534 -0.00176518 -0.00115462 -12.6676 -21.2712 -19.493 1487 2 H 20.4235 21.2803 22.1446 0.0182931 -0.0173808 -0.00593117 2.0265 0.0327842 1.3475 1488 2 H 20.5443 22.2581 20.8427 -0.00334302 -0.00789766 -0.00128001 -2.9564 -3.49875 -0.65425 1489 1 O 4.18165 21.5351 18.9299 0.00099294 -0.0037211 0.000431094 -20.9465 -3.29619 3.65438 1490 2 H 4.06389 20.6505 18.4792 -0.023386 -0.00240377 0.00363958 4.27646 0.969121 -0.253203 1491 2 H 4.23557 21.4006 19.9191 0.00312509 -0.00212266 0.00076453 3.33527 -1.25787 -0.204385 1492 1 O 1.94721 24.6884 0.421782 0.00175639 -0.00178268 0.00487598 0.767729 4.34697 -8.54713 1493 2 H 2.61086 0.214786 1.05985 0.0122938 0.00971437 -0.0127059 -3.7821 -1.97351 2.70014 1494 2 H 1.05657 0.256945 0.562036 -0.00120112 -0.0142837 0.0261261 0.19 -3.49456 1.23607 1495 1 O 12.2218 16.5997 15.6632 -0.00392554 0.00318639 -0.000429521 6.23024 -8.54342 6.09134 1496 2 H 12.1582 17.0421 14.7689 -0.00421916 0.0168538 0.00609285 -3.91418 -1.24774 0.979571 1497 2 H 12.7723 17.1657 16.2766 -0.0115278 -0.00139733 0.0109873 -6.88946 4.9468 0.992847 1498 1 O 3.7992 16.7893 18.6912 0.000905365 0.00261584 0.00259794 4.90991 7.01658 -10.7746 1499 2 H 3.40509 17.6732 18.9423 0.0087163 0.00358868 0.0123553 -1.04924 -0.975972 0.598419 1500 2 H 4.49326 16.9228 17.9841 -0.0185778 0.000895884 -0.017173 -1.80986 3.38081 0.458303 1501 1 O 10.844 4.49698 16.0654 -0.000376759 0.00413783 -0.000479711 3.07946 9.99874 -0.192987 1502 2 H 10.377 3.91663 16.7321 -0.000603595 0.0203682 0.0138447 -4.12109 1.93989 -3.62038 1503 2 H 10.2001 5.16814 15.6988 0.0111338 0.0249215 0.0167848 8.564 3.93273 -2.92556 1504 1 O 9.59207 18.5778 19.2145 -0.00279898 -0.000611049 0.0043451 -0.429149 4.84895 0.494547 1505 2 H 10.5221 18.2248 19.1148 0.00408295 0.0194827 -0.00502293 -1.49506 -0.468463 2.28716 1506 2 H 8.93628 17.8476 19.0241 0.0108928 -0.0107197 -0.00533085 -0.428371 0.462098 5.77686 1507 1 O 18.0186 8.50859 0.142407 -0.00353347 -0.0010549 -0.0006474 6.48194 7.33766 -5.7327 1508 2 H 17.0576 8.23438 0.169708 -0.00636011 0.00876554 0.00749931 3.39865 -8.1483 2.34765 1509 2 H 18.1867 9.05271 24.1842 -0.00815255 0.00954642 0.00514857 -5.23524 -0.41515 -1.57981 1510 1 O 20.055 14.1283 23.9334 0.00305151 -0.00571974 -0.00624133 -2.74531 -5.61836 -3.47586 1511 2 H 20.5879 13.414 24.3865 -0.000317955 0.000313945 0.0077151 2.91595 4.93219 3.14201 1512 2 H 20.6327 14.6063 23.2721 0.0124868 -0.00444521 0.00257578 -1.65069 3.46471 1.89398 1513 1 O 23.2289 23.872 15.2906 -0.00446994 0.00619002 -0.00406014 -1.60827 3.58143 5.94854 1514 2 H 23.5881 24.8012 15.3755 -0.0333804 0.0161995 0.0116118 -0.0636423 -2.60235 -2.5951 1515 2 H 23.0034 23.5176 16.1978 0.00167716 -0.0143106 -0.0102659 0.145131 4.43332 0.739204 1516 1 O 11.9582 21.234 20.9019 -0.00558213 0.00164409 0.00289926 9.74217 3.37334 -2.04626 1517 2 H 12.4168 20.3624 20.7301 -0.0198035 -0.00372361 -0.00925185 3.67943 2.99166 -0.618616 1518 2 H 12.2665 21.9102 20.2331 0.0194225 0.0110838 0.0235663 -5.04842 -2.55548 -1.39284 1519 1 O 24.1042 0.470472 3.51092 0.00653327 0.00423363 -0.00545141 -9.47121 -17.2313 9.6176 1520 2 H 23.3455 0.997809 3.12919 -0.00779103 -0.00910334 0.00391375 4.54179 0.904486 -3.82697 1521 2 H 24.0124 24.3754 3.24211 0.00926958 -0.00123536 0.0122584 -0.675103 -0.335879 1.1725 1522 1 O 11.2194 16.7443 0.550844 -0.000547228 -0.00674278 0.00119685 5.26296 -5.97866 7.83954 1523 2 H 10.7502 17.207 1.30265 0.00787604 -0.0114006 0.00965717 -4.3072 3.05726 -5.074 1524 2 H 12.0721 17.2238 0.344746 -0.00737083 0.00021865 -0.0118198 -5.1698 6.05607 -4.07658 1525 1 O 1.89372 22.884 18.2993 -0.00602754 0.00787713 0.00261732 -7.92569 -6.1655 1.22323 1526 2 H 1.96683 23.726 18.8334 0.00494214 0.00704893 0.0028529 0.15317 1.51933 -3.60341 1527 2 H 2.63014 22.2596 18.559 -0.0059225 0.00357732 -0.00714484 4.13401 3.82247 -4.08577 1528 1 O 19.6312 16.0502 1.13209 0.00534668 -0.00738774 6.6227e-05 -0.887457 3.13262 -10.7599 1529 2 H 19.9958 15.5487 1.91636 0.00988309 0.0202389 0.0158609 -0.0280944 7.24949 0.614783 1530 2 H 19.7434 15.5012 0.304086 0.0265142 -0.0248524 0.0142628 -1.70025 -4.02309 4.70305 1531 1 O 19.9428 0.99997 22.0076 0.00207445 0.00512105 0.00184347 -7.6781 3.58482 -4.391 1532 2 H 20.5099 0.236238 22.3152 0.00593012 0.00371173 -0.00801385 3.75456 4.15878 0.710904 1533 2 H 20.0785 1.14223 21.0273 -0.00587035 0.0123816 0.00156053 0.732475 1.3499 0.35844 1534 1 O 17.8654 16.9581 20.5366 -0.00068046 0.0031125 -0.00321115 -5.48579 -8.34964 4.1887 1535 2 H 18.0421 16.3506 21.3107 -0.00722526 -0.00498446 -0.00777124 1.35567 -0.377866 -0.433867 1536 2 H 17.5168 16.4242 19.7666 -0.02691 0.0158387 -0.000482413 3.58915 0.817382 0.258726 ITEM: TIMESTEP 50078 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0118446 24.8462 -0.0118446 24.8462 -0.0118446 24.8462 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3027 23.0782 21.0021 0.0034518 0.00020235 0.00337158 -0.476796 9.71507 -0.844176 2 2 H 18.2326 23.3864 20.8025 0.00693738 -0.00292519 0.0136236 -0.850893 -0.529695 -3.98839 3 2 H 17.2572 22.7439 21.9432 -0.0112401 0.0123596 0.00720771 2.10949 6.4042 1.11155 4 1 O 2.23553 19.1623 19.3781 0.000160925 -0.000651958 -0.00177048 5.38192 -6.09901 7.70471 5 2 H 2.15872 19.5603 18.4642 0.0171017 0.0143147 0.0030735 0.733079 -2.4552 0.98404 6 2 H 2.13961 19.8829 20.0645 0.00773448 -0.00858602 0.00795233 -2.95628 -0.726317 -0.403943 7 1 O 4.21821 2.98387 1.01535 0.000757969 -0.0036515 0.00344794 3.85587 7.09695 0.785593 8 2 H 3.8029 2.51082 1.79208 0.00200531 -0.0103953 0.000276867 0.425053 -7.34466 -4.81526 9 2 H 3.49924 3.33794 0.417625 -0.000249805 -0.0150128 -0.0024445 0.981928 0.713887 0.0198542 10 1 O 6.78641 23.0416 24.7326 -0.000199669 0.00204366 -0.00669024 -0.774631 1.22555 -2.06953 11 2 H 6.89936 22.1261 0.260159 -0.032041 -0.0121241 -0.0303818 0.287161 4.80169 -0.170639 12 2 H 7.60754 23.2907 24.2195 0.00697081 -0.014811 -0.00384158 -3.55323 -0.93092 -4.56522 13 1 O 7.48875 2.60175 4.36669 -0.00379878 -0.00164379 -0.000544033 6.31062 -10.8294 0.955 14 2 H 8.4508 2.33105 4.33928 -0.00293092 -0.000914199 0.0138437 -0.642541 -1.76202 -6.50273 15 2 H 7.02093 2.0965 5.09156 -0.0135379 0.000456432 -0.00504474 4.26227 -2.1509 1.10057 16 1 O 17.7428 15.034 22.762 0.0078733 1.66043e-07 -0.00588077 1.72836 2.18385 -5.80632 17 2 H 18.6205 14.6747 23.0785 0.0119514 0.00853955 -0.00678773 -1.25407 0.263705 2.79655 18 2 H 17.3884 14.4514 22.0309 0.00513818 -0.0125573 0.00515578 1.71756 -1.59781 1.21399 19 1 O 14.1295 22.5205 22.9021 -0.00294717 -0.00407917 -0.00701334 12.2595 -2.05689 -5.67098 20 2 H 14.5835 21.6916 23.2281 -0.0101013 -0.0136333 -0.0206439 -3.25407 0.23426 3.6726 21 2 H 13.8266 22.3857 21.9589 -0.0250828 0.00583204 -0.00155226 -1.58985 -3.55092 2.49484 22 1 O 16.5929 1.94316 22.1271 0.00247368 0.00700708 -0.00503782 4.51539 -3.74631 -1.16302 23 2 H 16.173 2.58828 21.4891 -0.0168401 0.00432702 0.00461989 -0.270727 -1.8881 0.444546 24 2 H 17.5575 1.82315 21.8931 -0.0021221 0.0129542 -0.0280028 -0.451757 2.68994 1.50212 25 1 O 1.18517 3.82369 0.199059 -0.0011643 0.0044135 0.0016195 -3.71829 -4.48507 0.0999849 26 2 H 0.58683 3.37666 24.3925 -0.0217008 0.0122234 0.0145317 -0.522619 0.00744376 2.45922 27 2 H 1.30013 4.78514 24.8082 -0.00361257 0.00603755 0.00586278 0.50863 -0.519824 -0.220483 28 1 O 6.27633 13.9968 3.79866 -0.000689499 -0.00129408 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-0.0193023 0.00625821 -0.423238 -3.65801 2.58558 1419 2 H 9.28009 20.482 19.9207 -0.0131399 0.00357819 -0.00466025 -0.833567 -0.749189 2.24207 1420 1 O 23.6775 0.608659 21.4884 2.86805e-05 0.000399335 -0.00612014 -5.71576 4.24485 -1.28949 1421 2 H 23.3549 0.902447 20.5889 -0.00990636 0.0136212 0.00152666 -0.0416975 3.62656 1.81704 1422 2 H 22.954 0.096924 21.9512 0.00161972 0.00172466 -0.00168342 -1.04183 0.867152 -0.65654 1423 1 O 3.78362 19.4481 22.6417 -0.00527249 0.00398432 -0.00088379 17.571 -2.1395 -9.04317 1424 2 H 3.18675 19.8787 21.9651 0.00173966 -0.000485275 -0.0102697 -4.73233 -0.941438 4.66955 1425 2 H 3.53357 18.4853 22.742 -0.00782352 0.00499459 0.00459504 -1.21679 1.26641 5.92015 1426 1 O 12.9995 10.3478 24.3275 0.0102728 0.00454514 0.000700494 -9.58806 12.6911 0.437682 1427 2 H 12.2905 11.0455 24.4278 -0.0292463 -0.0335136 -0.0113583 6.52378 -3.57984 4.76621 1428 2 H 13.2407 9.98598 0.369698 0.00436251 0.00731293 0.00365575 1.76993 -7.66113 -4.1817 1429 1 O 5.27931 21.6714 15.086 -0.00285692 -0.00185798 0.000377009 4.28563 -0.52927 -3.97688 1430 2 H 5.1231 22.6589 15.0842 0.0052767 -0.000309176 0.0205439 -3.47515 -1.80616 1.68899 1431 2 H 4.99911 21.288 14.2062 0.00739882 0.0204802 -0.012883 -0.954441 0.496552 2.07022 1432 1 O 12.2101 15.3167 11.7615 -0.00249965 -0.00148349 0.00819009 9.802 -5.93608 -9.14183 1433 2 H 11.662 14.5984 12.1894 -0.0121792 -0.00240477 -0.00521739 -2.26656 5.24947 3.55892 1434 2 H 13.1461 15.2742 12.1105 -0.00581949 -0.0129852 0.016318 -0.97026 -0.0430245 2.21092 1435 1 O 6.20177 15.4117 24.3093 -0.00374801 0.00324594 0.00502691 -16.0366 -7.30965 2.5436 1436 2 H 6.79668 16.2129 24.3702 0.00254931 0.000872485 -0.0218767 3.45001 -6.00237 -1.37848 1437 2 H 5.27061 15.7037 24.092 -0.00344514 0.00382916 0.00349125 1.02926 4.70801 -1.48452 1438 1 O 3.51184 12.1797 17.9303 0.000974178 -0.000111379 -0.00536163 -3.09054 2.93762 -0.571874 1439 2 H 2.96577 12.6202 17.218 -0.000230665 -0.0131799 -0.0128292 1.25446 -0.660838 -0.867579 1440 2 H 3.45671 12.7162 18.7721 -0.0223983 -0.00074923 -0.00621347 1.11222 0.94636 -2.02914 1441 1 O 24.5652 21.7701 23.1052 0.0014988 -0.00103372 -0.00344998 -2.69774 0.77136 6.73428 1442 2 H 0.61542 22.1851 23.1528 -0.00336783 0.0116395 -0.0161736 0.0314314 -2.63189 1.95105 1443 2 H 24.0222 22.0654 23.891 -0.000188144 0.0116494 -0.0091055 -2.09076 1.04107 -1.90508 1444 1 O 3.14919 15.7 1.19602 0.00426007 0.00480166 -0.00121425 6.39835 0.997246 -4.16687 1445 2 H 3.05319 16.674 0.992318 0.0209069 0.00691367 -0.000124677 -4.29359 0.69098 8.45717 1446 2 H 3.99893 15.5471 1.70015 0.00416048 -0.0109606 -0.00536802 -3.8325 0.784732 5.77087 1447 1 O 6.09941 18.9975 24.4482 0.000839022 -0.000894544 0.00238782 -10.3299 -2.91884 -4.02933 1448 2 H 5.38033 19.0194 23.7539 0.0138955 -0.0151286 -0.0118889 2.04601 -1.184 -1.04374 1449 2 H 6.82428 18.3732 24.1575 0.00853705 -0.00373242 0.0269321 1.02467 3.93586 0.711344 1450 1 O 9.78579 17.4043 11.8986 0.00112181 -0.00296869 0.0062176 -1.33608 6.19147 3.61951 1451 2 H 9.44532 17.0178 12.7555 0.0108453 -0.00973478 0.00729196 -1.04132 0.274366 -0.628127 1452 2 H 9.11656 18.0527 11.5364 0.00383861 0.0117783 0.0269433 0.689781 -2.14604 -1.32604 1453 1 O 6.71337 8.83135 1.66327 0.00148954 0.00901211 -0.00307955 3.12915 -3.48067 -3.84477 1454 2 H 6.8706 8.03097 2.24141 0.0025918 0.0137859 0.00359993 -0.197379 3.0552 4.069 1455 2 H 7.52584 9.4139 1.67252 -0.00309141 0.0157072 0.000685436 -2.75957 3.48755 2.46222 1456 1 O 16.5983 13.8359 20.4605 -0.00538548 -0.00537958 -0.000233902 -2.62668 -5.33319 -0.936187 1457 2 H 16.6965 12.9044 20.1108 0.0212273 -0.0111255 0.0219499 2.10723 2.85567 0.643151 1458 2 H 15.7094 13.9318 20.9081 -0.00790448 -0.0203298 -0.00154477 0.0975066 -1.69966 -0.540774 1459 1 O 20.7776 14.0127 16.6324 0.000305977 -0.00170667 0.00105406 -4.6141 6.07063 14.7347 1460 2 H 20.3416 13.8208 17.5114 0.0127332 -0.0239582 0.00260615 2.67235 0.677433 0.649425 1461 2 H 21.7026 14.3589 16.7878 0.000153186 0.00121575 -0.00313128 -0.651178 2.23769 -1.61123 1462 1 O 13.9248 8.72613 1.63312 -0.00253483 0.00337255 -0.00694905 2.1483 12.4955 -7.18198 1463 2 H 14.2289 9.31619 2.3807 0.00657088 -0.0106856 0.000733139 -0.16334 -1.04628 -0.00800949 1464 2 H 14.7 8.51636 1.03762 -0.000233355 -0.0222107 0.00478363 -1.14665 -8.27813 4.35384 1465 1 O 23.6637 9.03032 20.2026 0.00859101 0.00241766 0.00717231 -6.98475 -5.11653 10.8712 1466 2 H 22.8102 9.17123 20.7039 -0.0138101 -0.01347 -0.0260872 2.17447 1.57405 -4.38923 1467 2 H 23.9401 8.07246 20.2778 -0.000374918 -0.00252896 -0.0200587 2.80393 2.4787 -3.01143 1468 1 O 3.59077 0.55543 2.39565 -0.00319023 0.00548939 0.00418725 -5.80165 4.30156 0.383192 1469 2 H 3.04369 0.47532 3.22863 -0.000545316 0.00810593 0.00644347 0.166042 0.351324 0.299753 1470 2 H 4.3709 -0.0676351 2.44813 -0.0128232 -0.00765411 -0.00424443 0.323801 2.53012 0.712837 1471 1 O 21.5871 23.3627 13.1906 0.00250511 0.00378011 0.00738845 -1.6905 1.065 -4.60031 1472 2 H 22.1331 23.7451 12.4455 -0.0220902 0.0217568 -0.0017056 -2.48078 -2.23349 0.0888474 1473 2 H 22.0042 23.6032 14.0668 0.00953865 0.0167893 0.000727342 1.27995 -1.91979 -1.15379 1474 1 O 10.905 17.2737 4.86993 -0.000222166 -0.00112257 0.00670158 1.01261 -2.01905 2.93877 1475 2 H 11.3792 16.4175 5.07365 -0.01606 -0.0118968 -0.000677634 -3.16956 -0.652629 0.406534 1476 2 H 9.94032 17.0851 4.68733 -0.00125115 0.016881 -0.00752458 2.01541 2.76434 -6.00252 1477 1 O 9.16743 16.3477 21.8537 -0.0069587 0.00253749 0.00605562 -5.45861 8.18892 -0.804219 1478 2 H 9.97936 16.8274 21.5216 -0.00430022 0.00146312 0.0103385 2.72551 -5.66131 -1.1947 1479 2 H 8.43773 16.4177 21.1738 -0.000584168 -0.00371392 -0.00173717 2.8717 -3.14454 -3.34359 1480 1 O 11.6293 9.26704 21.9967 -0.00304741 0.00013101 -0.00175774 0.109134 4.89342 -4.73031 1481 2 H 10.969 9.68519 21.3733 -0.0069756 -0.0021313 0.000532475 -2.37939 0.731235 2.65047 1482 2 H 11.8772 9.92356 22.7088 -0.0170215 -0.00521409 0.00837935 5.53442 -0.157736 -2.9346 1483 1 O 10.1226 8.58735 24.1067 0.000369735 -0.00586796 -0.00951931 12.7403 0.875058 4.99908 1484 2 H 10.6172 8.51931 0.114825 -0.00340093 -0.0104768 -0.00746921 1.58875 0.453424 -0.238461 1485 2 H 10.7708 8.7608 23.3656 0.00482443 -0.0111497 -0.00715543 0.300144 -4.27047 -0.931031 1486 1 O 20.9476 22.0163 21.722 0.000221114 -0.00233477 -0.00166309 -12.1519 -22.2463 -19.3641 1487 2 H 20.4405 21.261 22.1368 0.0189691 -0.0172364 -0.00533662 1.20588 0.686166 1.52479 1488 2 H 20.5386 22.2473 20.8395 -0.00454258 -0.00929219 -0.0015245 -2.81824 -3.20908 -0.521909 1489 1 O 4.18417 21.5294 18.929 0.000432298 -0.00379557 0.000523988 -21.946 -2.31919 3.43993 1490 2 H 4.04322 20.6465 18.4815 -0.0215406 -0.00210152 0.00354319 4.64543 0.490233 -0.216069 1491 2 H 4.24117 21.3963 19.9182 0.00450643 -0.00265869 0.000664098 3.3154 -1.3217 -0.280488 1492 1 O 1.95127 24.684 0.429171 0.00177601 -0.00166276 0.00464757 0.695755 4.8615 -9.02211 1493 2 H 2.62451 0.226761 1.05019 0.0106878 0.00883504 -0.011386 -3.97126 -2.27586 3.6757 1494 2 H 1.05789 0.244595 0.591013 -0.00108183 -0.0156918 0.0264521 0.38634 -3.27012 0.299671 1495 1 O 12.218 16.6019 15.6622 -0.00376134 0.00297775 -0.000250152 6.4096 -7.47854 7.63386 1496 2 H 12.1533 17.0577 14.7747 -0.005855 0.0160973 0.00638616 -3.96113 -2.4191 0.425297 1497 2 H 12.7593 17.1643 16.2869 -0.0142525 0.000681176 0.0112447 -6.22203 5.06865 0.232146 1498 1 O 3.80206 16.7911 18.6923 0.00103079 0.00278898 0.00233623 4.66191 6.16751 -9.29344 1499 2 H 3.41556 17.6754 18.9533 0.00819915 0.00317795 0.0124918 -1.45391 -1.00761 0.0427314 1500 2 H 4.47604 16.9234 17.9658 -0.0192904 0.00223954 -0.0169201 -1.59853 3.09129 0.783341 1501 1 O 10.8441 4.50299 16.0641 -0.000284587 0.00442227 -0.000464048 3.97676 11.6642 1.40098 1502 2 H 10.3759 3.93926 16.7443 -0.00243984 0.0209633 0.0121041 -4.72456 0.899526 -4.78389 1503 2 H 10.2135 5.19547 15.7142 0.0146232 0.0262994 0.0153895 8.23204 2.67187 -3.81901 1504 1 O 9.58989 18.5759 19.2173 -0.00280835 -0.000473352 0.00435863 -0.227997 5.69356 0.44786 1505 2 H 10.5263 18.2429 19.1088 0.00346035 0.0192087 -0.0040959 -1.50989 -0.8775 2.18571 1506 2 H 8.94784 17.8358 19.0186 0.0106868 -0.0105493 -0.0028877 -0.578699 0.373211 6.00062 1507 1 O 18.0139 8.50848 0.144369 -0.00336396 -0.000865363 -0.000795252 6.55503 7.17808 -5.5595 1508 2 H 17.0509 8.24237 0.180373 -0.00499527 0.00541875 0.00841827 3.18522 -7.98724 2.06956 1509 2 H 18.1762 9.06291 24.1864 -0.0103101 0.0093094 0.00446828 -5.14814 -0.739557 -1.70453 1510 1 O 20.0564 14.1222 23.9246 0.00299036 -0.00586563 -0.00631563 -1.99541 -5.41583 -2.07287 1511 2 H 20.5864 13.4151 24.3922 0.000877861 0.00231282 0.00888939 2.84555 4.69734 2.50504 1512 2 H 20.6431 14.6021 23.2727 0.0116419 -0.00307235 0.00318546 -2.43619 3.15523 1.03979 1513 1 O 23.222 23.8758 15.2859 -0.00451524 0.00629501 -0.00390454 -1.76096 4.31577 6.03643 1514 2 H 23.5522 24.8141 15.386 -0.0331977 0.015112 0.0105175 0.988458 -2.65887 -2.69249 1515 2 H 23.0028 23.5018 16.1869 0.0017614 -0.0124906 -0.00990925 0.258457 4.35394 0.992676 1516 1 O 11.9528 21.2338 20.9029 -0.00532965 0.00172589 0.00285767 9.68374 2.84622 -1.19613 1517 2 H 12.3978 20.3576 20.7189 -0.018251 -0.00252084 -0.00944134 3.82661 2.80787 -0.281864 1518 2 H 12.2849 21.9187 20.2547 0.0172039 0.0100797 0.0228192 -5.66631 -2.29684 -2.23774 1519 1 O 24.1081 0.477094 3.50755 0.00627333 0.00376613 -0.00519811 -10.5446 -18.6076 9.86782 1520 2 H 23.3362 0.991391 3.13434 -0.00589584 -0.00863952 0.00220294 4.5991 1.34224 -4.42042 1521 2 H 24.019 24.3715 3.25661 0.0089395 -0.00133854 0.0125591 -0.927545 -0.159545 0.259791 1522 1 O 11.2192 16.7365 0.554739 -0.000412268 -0.00689551 0.00140169 5.06885 -5.55653 7.7988 1523 2 H 10.7575 17.1952 1.31369 0.00606726 -0.0100772 0.00758104 -4.41748 3.33372 -4.94113 1524 2 H 12.0638 17.2242 0.334721 -0.00956585 0.00261419 -0.0135056 -5.39519 5.48462 -4.02933 1525 1 O 1.88989 22.8895 18.3007 -0.00621922 0.0077132 0.002648 -6.60323 -6.53716 1.06728 1526 2 H 1.97409 23.7309 18.8341 0.00495692 0.0076973 0.00132386 -0.0885866 1.59487 -3.76687 1527 2 H 2.62721 22.2618 18.5497 -0.00426391 0.00513983 -0.0087656 3.86448 3.70044 -3.71296 1528 1 O 19.635 16.0421 1.13448 0.00533108 -0.00730911 -0.000204447 -0.419568 3.03695 -9.93952 1529 2 H 20.0041 15.5698 1.93465 0.00980453 0.0230524 0.0158838 -0.363663 6.27757 -0.525622 1530 2 H 19.7679 15.4749 0.321975 0.0256677 -0.0263325 0.0161539 -2.41336 -3.07449 4.38816 1531 1 O 19.9431 1.00764 22.0073 0.00189016 0.00521516 0.00172217 -6.45771 3.50243 -4.92381 1532 2 H 20.5149 0.243477 22.3051 0.00740025 0.00538363 -0.00768024 3.32007 3.89093 0.907067 1533 2 H 20.0711 1.15735 21.0271 -0.00558459 0.0128169 0.00167853 0.652083 0.730463 0.207954 1534 1 O 17.8635 16.9601 20.5317 -0.000831806 0.0028912 -0.00310329 -6.07286 -8.63973 4.12782 1535 2 H 18.034 16.3446 21.3008 -0.00662533 -0.00510837 -0.00792759 1.54426 -0.212425 -0.308976 1536 2 H 17.4895 16.4393 19.7646 -0.0252984 0.0160109 -0.000401405 4.21108 -0.00939637 0.132191 ITEM: TIMESTEP 50079 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00925899 24.8436 -0.00925899 24.8436 -0.00925899 24.8436 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3051 23.0763 21.0037 0.00343111 0.000466116 0.00335045 -1.1755 10.4506 -0.840338 2 2 H 18.2382 23.3811 20.8136 0.0065821 -0.00312126 0.0119048 -0.869661 -0.41118 -4.30981 3 2 H 17.2454 22.7554 21.9487 -0.0102671 0.0149268 0.00761114 2.59288 5.94775 0.822753 4 1 O 2.23788 19.1602 19.375 0.000317106 -0.000810495 -0.00155192 6.55777 -6.01082 9.04421 5 2 H 2.17811 19.5726 18.4662 0.0171455 0.0131494 0.00342909 -0.543625 -3.17765 0.725148 6 2 H 2.14887 19.8727 20.0708 0.00638114 -0.00876863 0.00769117 -3.57364 -0.142386 -0.86448 7 1 O 4.22072 2.98228 1.02118 0.000856028 -0.00347207 0.00347314 3.62708 6.69857 1.07112 8 2 H 3.80679 2.50096 1.79357 0.00223845 -0.0134347 -0.00174588 0.695563 -7.28489 -4.93011 9 2 H 3.50105 3.32497 0.417681 0.000188556 -0.0146554 -0.00243703 1.13029 1.02734 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-0.00178657 2.99968 2.92015 -14.7064 1400 2 H 14.6694 2.85176 14.6875 0.00410476 -0.00120909 -0.00239981 -0.953624 -4.51887 7.0357 1401 2 H 15.7441 1.65959 14.9862 0.0111998 0.00321142 -0.00844112 1.0742 -5.71362 -6.1781 1402 1 O 15.4228 3.9244 1.44814 0.013582 -0.00374026 -0.00181154 -8.61558 6.16769 -4.82898 1403 2 H 15.15 3.43828 0.61816 0.0036931 -0.00295403 0.00072275 -1.05025 -0.788612 0.887824 1404 2 H 14.6182 4.34316 1.86872 0.018897 -0.001341 0.00647402 0.159614 1.89126 -1.10697 1405 1 O 11.2921 12.2162 0.335947 -0.00330538 -0.00786304 0.00482525 -4.24308 5.98515 -0.770269 1406 2 H 10.902 12.8698 24.5406 -0.0128765 -0.00414681 0.0140037 0.597384 1.19569 1.00148 1407 2 H 11.3532 12.6394 1.23972 0.00159024 -0.0157872 0.00843856 -2.95414 -1.96858 0.935053 1408 1 O 2.06751 13.2679 15.653 -0.000349428 0.00332985 0.000750318 -4.62935 -2.50421 2.99406 1409 2 H 1.23823 12.9504 15.1935 -0.00535451 -0.000468485 0.0119469 1.67144 -3.81707 0.0985181 1410 2 H 2.86713 12.8452 15.2269 -0.00524571 -0.00752936 0.00178125 2.24949 8.53865 -2.7796 1411 1 O 15.629 6.95563 3.90605 0.00413251 -0.00509806 0.00678133 6.26568 -9.48015 -8.67692 1412 2 H 16.282 6.26056 3.60584 0.00655876 0.00362459 -0.00886878 3.82682 2.07238 3.45838 1413 2 H 16.0415 7.86181 3.81485 -0.00840107 0.000330871 0.00177755 -2.91329 0.618814 2.47397 1414 1 O 21.7913 24.077 22.7391 0.00338543 -0.00433116 -0.002334 17.437 11.8149 14.062 1415 2 H 22.2395 23.7983 23.5883 -0.0242546 0.0045183 0.0153806 -1.97402 4.88459 0.552478 1416 2 H 21.4876 23.2652 22.2407 -0.00631491 -0.00858022 0.010121 -6.51693 1.69695 5.33501 1417 1 O 9.25521 21.3698 20.378 0.00400608 0.000908605 0.00170183 5.57685 -6.22795 -3.99711 1418 2 H 10.1921 21.6501 20.5859 0.00945253 -0.0207335 0.0072876 -0.776446 -3.21205 2.36567 1419 2 H 9.26743 20.4838 19.9149 -0.0134223 0.00329071 -0.00377613 -0.510391 -0.640447 2.02337 1420 1 O 23.6752 0.611571 21.4804 -0.000120822 0.000513972 -0.0061579 -5.71708 4.51311 -1.47381 1421 2 H 23.3427 0.919217 20.5891 -0.00988333 0.0150153 0.00226151 0.165415 3.07215 1.7213 1422 2 H 22.9532 0.101392 21.9474 0.00124487 0.00198881 -0.00197728 -0.76619 0.403238 -0.75704 1423 1 O 3.78038 19.4506 22.6386 -0.00480457 0.0039247 -0.00112725 18.3181 -2.50097 -9.55587 1424 2 H 3.18943 19.8765 21.9538 -0.000344224 -0.000834471 -0.00826729 -5.30945 -0.740267 4.99088 1425 2 H 3.52734 18.4893 22.7456 -0.00835148 0.00556419 0.00707788 -1.31674 1.47134 6.03554 1426 1 O 13.0095 10.353 24.3257 0.00999633 0.00484048 0.000710226 -11.7626 9.80054 0.29227 1427 2 H 12.2626 11.0115 24.4149 -0.026223 -0.0344642 -0.00928606 8.07907 -0.957096 5.23182 1428 2 H 13.2452 9.99221 0.374992 0.00528795 0.00418492 0.00191839 2.68295 -7.41813 -4.19311 1429 1 O 5.278 21.6676 15.0858 -0.00273634 -0.00186834 0.000272605 4.99264 -0.225402 -4.01443 1430 2 H 5.12918 22.656 15.1045 0.00372244 -0.00107631 0.0211535 -4.01958 -1.88927 1.22143 1431 2 H 5.00785 21.3068 14.1934 0.00695451 0.0205982 -0.0119933 -1.19562 0.045411 2.23234 1432 1 O 12.2078 15.3146 11.7697 -0.00223342 -0.00164022 0.0079412 10.6074 -6.01874 -10.058 1433 2 H 11.6495 14.5967 12.185 -0.0131616 -0.000166074 -0.00368395 -2.4508 5.53903 3.83548 1434 2 H 13.1399 15.2607 12.1273 -0.0062544 -0.0130085 0.0172848 -1.11751 -0.0522454 2.42632 1435 1 O 6.1991 15.4142 24.3119 -0.00416471 0.00305721 0.00508672 -15.7515 -7.18834 1.92705 1436 2 H 6.80111 16.2117 24.3455 0.003941 -0.00165973 -0.022214 3.25146 -6.19826 -0.218699 1437 2 H 5.26887 15.7079 24.0928 -0.00301395 0.00578842 0.00290667 1.0525 4.72622 -1.33629 1438 1 O 3.51462 12.1796 17.9237 0.000883086 -4.4754e-05 -0.00537806 -3.89498 2.15935 -0.575326 1439 2 H 2.96777 12.6068 17.204 0.000342595 -0.0133387 -0.0131516 1.50764 -0.0873502 -0.669537 1440 2 H 3.4364 12.7155 18.7641 -0.0217581 -0.000300043 -0.00705712 2.0012 1.21866 -2.02735 1441 1 O 24.5641 21.7671 23.0996 0.00141672 -0.0010097 -0.00327533 -3.60947 1.08664 6.69158 1442 2 H 0.614514 22.1942 23.1348 -0.00332617 0.0105414 -0.0153658 0.17358 -2.67334 1.96123 1443 2 H 24.0192 22.0752 23.8791 -0.00101935 0.0120362 -0.0098691 -1.9135 0.807373 -1.76205 1444 1 O 3.15546 15.7041 1.19709 0.00443167 0.0048187 -0.00133377 6.6362 0.207729 -4.94827 1445 2 H 3.07515 16.6802 0.996325 0.019087 0.00723025 0.00343847 -4.50071 0.825337 8.70921 1446 2 H 4.00404 15.5357 1.69821 0.00257007 -0.0105707 -0.00292061 -3.83498 1.10798 6.02695 1447 1 O 6.10143 18.9952 24.448 0.000574406 -0.000965684 0.00228948 -9.92201 -2.50295 -3.53938 1448 2 H 5.39611 19.0027 23.7394 0.0147115 -0.0155531 -0.0122238 1.86709 -0.841695 -0.554341 1449 2 H 6.8342 18.3691 24.1822 0.00887591 -0.00214301 0.0271583 0.596899 3.72626 0.343989 1450 1 O 9.78744 17.4003 11.905 0.00109898 -0.00279245 0.00631235 -0.432342 7.34568 3.49936 1451 2 H 9.45657 17.0071 12.7626 0.0104125 -0.00970445 0.00698667 -1.05804 -0.115728 -0.852066 1452 2 H 9.12123 18.0629 11.5632 0.00403911 0.0108628 0.0263881 0.27125 -2.27996 -1.38342 1453 1 O 6.71608 8.84106 1.66238 0.00157863 0.00892921 -0.0031625 3.6531 -3.04267 -2.43498 1454 2 H 6.87431 8.0463 2.24797 0.00249247 0.0150163 0.0051986 -0.28448 2.85466 3.6283 1455 2 H 7.52319 9.43096 1.67595 -0.00420955 0.0170816 0.00160902 -2.62335 3.11408 1.98645 1456 1 O 16.592 13.8302 20.4585 -0.00544258 -0.00552588 -0.000244368 -1.63006 -5.74459 0.140701 1457 2 H 16.7173 12.8938 20.1313 0.0219643 -0.0098744 0.0220587 1.4163 3.18622 -0.146924 1458 2 H 15.7009 13.9108 20.9047 -0.00786103 -0.0209952 -0.00181016 0.121987 -1.47972 -0.73581 1459 1 O 20.7761 14.0108 16.6328 0.00019164 -0.00156109 0.00143903 -4.13536 5.0959 14.6822 1460 2 H 20.3532 13.7967 17.5131 0.0137127 -0.0234302 0.00285868 2.0304 1.89716 0.563827 1461 2 H 21.7007 14.3602 16.7834 -0.000152169 0.00217734 -0.00373174 -0.820134 2.39339 -1.27764 1462 1 O 13.9219 8.73044 1.62832 -0.00245738 0.00368979 -0.00713561 3.8253 11.6944 -6.9426 1463 2 H 14.2351 9.30593 2.38352 0.00639704 -0.011041 0.000696681 -0.682619 -0.652239 -0.168577 1464 2 H 14.699 8.49324 1.04567 -0.000906249 -0.0255963 0.00660307 -2.09487 -8.00423 4.40555 1465 1 O 23.6698 9.03338 20.2083 0.00839399 0.00227619 0.00744028 -8.25618 -5.75097 9.47356 1466 2 H 22.7947 9.15877 20.6752 -0.0127373 -0.0126934 -0.0277034 3.01171 2.18503 -3.36366 1467 2 H 23.9379 8.07135 20.2555 0.00086697 -0.00143741 -0.0211574 3.17962 2.78332 -2.25623 1468 1 O 3.58934 0.563444 2.40193 -0.00332528 0.00560332 0.00419576 -4.46044 4.2983 0.181888 1469 2 H 3.04513 0.485984 3.23705 -0.000567768 0.0081675 0.00648627 -0.273512 -0.0651533 -0.101798 1470 2 H 4.35982 -0.0721672 2.44611 -0.0125942 -0.00654396 -0.00385925 0.795835 2.82813 1.14829 1471 1 O 21.5877 23.3642 13.1978 0.00244279 0.00382128 0.00725201 -3.12613 2.00677 -5.98363 1472 2 H 22.1085 23.764 12.4438 -0.022908 0.0207205 -0.00158861 -1.43118 -2.78709 0.476969 1473 2 H 22.012 23.6172 14.067 0.0101162 0.0158017 0.000268276 1.49011 -2.85958 -1.05879 1474 1 O 10.9051 17.2716 4.87824 -0.000210993 -0.0011779 0.00677408 -0.153689 -2.1888 2.4689 1475 2 H 11.3627 16.4046 5.07459 -0.0173205 -0.0120925 -0.000509107 -2.8825 -0.274749 0.406249 1476 2 H 9.94 17.1016 4.68017 -0.000344081 0.0179738 -0.00993613 2.3562 2.47902 -5.60596 1477 1 O 9.16107 16.3496 21.8577 -0.0070978 0.00275213 0.00602199 -5.03659 8.17262 -1.89058 1478 2 H 9.97613 16.8268 21.5298 -0.00316946 -0.000868054 0.00988669 2.7277 -5.57148 -0.995071 1479 2 H 8.43857 16.4125 21.1695 0.000606536 -0.0049873 -0.00306109 2.86552 -2.98546 -3.03246 1480 1 O 11.6264 9.26789 21.9929 -0.00305176 0.000252117 -0.00188052 -0.379287 4.36478 -4.62251 1481 2 H 10.9618 9.68378 21.3725 -0.00788569 -0.00181773 0.00157236 -1.99618 0.782195 2.35873 1482 2 H 11.8615 9.91883 22.7144 -0.0145731 -0.00515709 0.00707795 6.28322 0.439023 -3.34594 1483 1 O 10.1236 8.58229 24.0948 0.000716057 -0.00585255 -0.0093785 13.735 0.422839 5.96263 1484 2 H 10.6145 8.50974 0.109866 -0.00269354 -0.0102401 -0.00756942 1.82362 0.700681 -0.234718 1485 2 H 10.7761 8.74953 23.3559 0.0049089 -0.012939 -0.00756173 0.10058 -4.33559 -1.01721 1486 1 O 20.9459 22.0116 21.7182 -8.79516e-05 -0.00292509 -0.00216399 -11.4865 -22.8473 -18.9056 1487 2 H 20.458 21.2421 22.1298 0.0192916 -0.016839 -0.0046803 0.323514 1.25057 1.64405 1488 2 H 20.5318 22.2353 20.8361 -0.00567122 -0.0105608 -0.00171565 -2.61338 -2.89099 -0.397057 1489 1 O 4.18603 21.5236 18.9282 -0.000151236 -0.00384528 0.000611553 -22.685 -1.40482 3.24531 1490 2 H 4.02438 20.6428 18.4837 -0.0195556 -0.00199145 0.00345711 4.94559 0.0427514 -0.203154 1491 2 H 4.24807 21.3915 19.9172 0.0058662 -0.00320931 0.000529023 3.22977 -1.32758 -0.37112 1492 1 O 1.95523 24.6799 0.436194 0.00179295 -0.00152965 0.00440905 0.563018 5.35074 -9.31267 1493 2 H 2.63641 0.23766 1.04193 0.00903293 0.00783545 -0.00968616 -4.01536 -2.55121 4.52811 1494 2 H 1.05925 0.230757 0.619988 -0.000898295 -0.0170029 0.0263867 0.499259 -3.02625 -0.648722 1495 1 O 12.2144 16.6039 15.6613 -0.00359386 0.00279816 -3.02737e-05 6.47379 -6.31538 9.18507 1496 2 H 12.1466 17.0724 14.7807 -0.0074787 0.0148602 0.00643672 -3.85385 -3.56182 -0.189919 1497 2 H 12.7437 17.165 16.2974 -0.016682 0.0027859 0.0111845 -5.4639 5.07041 -0.536187 1498 1 O 3.80494 16.7931 18.6932 0.00114925 0.00294199 0.00211349 4.37556 5.47576 -7.78638 1499 2 H 3.42533 17.6773 18.9645 0.00751308 0.00276193 0.0124017 -1.86194 -1.00075 -0.492998 1500 2 H 4.45807 16.9253 17.9479 -0.0199122 0.00344814 -0.0165371 -1.3725 2.72853 1.08336 1501 1 O 10.8441 4.50921 16.0629 -0.000165003 0.00474734 -0.000409619 5.1735 13.1027 2.77057 1502 2 H 10.373 3.96218 16.7545 -0.00453551 0.0211571 0.00991545 -5.36864 0.00746641 -5.77575 1503 2 H 10.2303 5.22383 15.7281 0.0179116 0.0271415 0.0136582 7.5916 1.35114 -4.54171 1504 1 O 9.58766 18.5743 19.2203 -0.00281277 -0.000314982 0.00437192 -0.0528683 6.42643 0.479362 1505 2 H 10.5298 18.2608 19.1037 0.0028369 0.0187682 -0.00321627 -1.49815 -1.26954 2.05735 1506 2 H 8.95913 17.8242 19.0155 0.010419 -0.0104025 -0.000372174 -0.724993 0.347809 6.12218 1507 1 O 18.0095 8.50852 0.146055 -0.00319367 -0.000681033 -0.000938842 6.53567 6.93509 -5.40445 1508 2 H 17.0456 8.247 0.191767 -0.00370381 0.00215782 0.00922345 3.04312 -7.72996 1.79877 1509 2 H 18.1636 9.07276 24.1881 -0.0124273 0.00894509 0.00374923 -5.03877 -1.02754 -1.76538 1510 1 O 20.0577 14.1159 23.9159 0.00294866 -0.00600577 -0.00635262 -1.25407 -5.18065 -0.62653 1511 2 H 20.5862 13.4182 24.3992 0.00203804 0.00419971 0.00978575 2.74271 4.3902 1.80191 1512 2 H 20.6525 14.5992 23.2739 0.0104886 -0.00184032 0.00343373 -3.1352 2.78431 0.152218 1513 1 O 23.2152 23.8797 15.2815 -0.00456421 0.00641886 -0.00374624 -1.89125 5.02665 6.1485 1514 2 H 23.5169 24.8261 15.3953 -0.0325825 0.0140225 0.0094015 2.01806 -2.60918 -2.69779 1515 2 H 23.0024 23.4879 16.1764 0.0018914 -0.0107104 -0.00945696 0.365575 4.23835 1.19905 1516 1 O 11.9477 21.2337 20.9039 -0.00507991 0.00179227 0.00283799 9.52229 2.195 -0.367273 1517 2 H 12.3803 20.354 20.7077 -0.0166358 -0.00139421 -0.00949075 3.97817 2.62317 0.0559553 1518 2 H 12.3009 21.9263 20.2754 0.01475 0.00919886 0.0217368 -6.17769 -1.95962 -3.00658 1519 1 O 24.1118 0.483101 3.50433 0.00598685 0.00326587 -0.00493955 -11.4907 -19.7239 10.0097 1520 2 H 23.329 0.985406 3.13755 -0.00399297 -0.00801239 0.000267536 4.57593 1.69023 -4.90663 1521 2 H 24.0253 24.3676 3.27113 0.00850056 -0.00137952 0.0124776 -1.19864 -0.0361692 -0.668765 1522 1 O 11.2191 16.7286 0.55871 -0.000283755 -0.00703224 0.00160477 4.76677 -4.75891 7.70198 1523 2 H 10.763 17.1848 1.32255 0.00422668 -0.00867783 0.00557301 -4.45771 3.42091 -4.7427 1524 2 H 12.0531 17.227 0.322893 -0.0118404 0.0047201 -0.0151635 -5.55058 4.65766 -3.94073 1525 1 O 1.88577 22.8949 18.3021 -0.00637483 0.00754059 0.0026743 -5.16919 -6.81987 0.889428 1526 2 H 1.9812 23.7365 18.8333 0.00487087 0.00837167 -0.000266584 -0.332367 1.64416 -3.89713 1527 2 H 2.62579 22.2657 18.5389 -0.00273986 0.00663871 -0.0102305 3.48342 3.5141 -3.33335 1528 1 O 19.6388 16.034 1.13649 0.0053279 -0.007229 -0.000453439 0.0677547 3.2386 -9.0964 1529 2 H 20.0122 15.5935 1.9526 0.00958555 0.0254066 0.0154428 -0.703918 5.03505 -1.61952 1530 2 H 19.7916 15.4473 0.341556 0.0245146 -0.0274155 0.0178848 -3.17502 -2.10928 3.93039 1531 1 O 19.9433 1.01527 22.0069 0.00173873 0.00530712 0.00158709 -5.16082 3.42304 -5.44079 1532 2 H 20.5213 0.252201 22.2956 0.00867663 0.00693723 -0.00726629 2.81966 3.58694 1.09709 1533 2 H 20.0641 1.17267 21.027 -0.0053393 0.0129918 0.00173025 0.536851 0.0960414 0.0390756 1534 1 O 17.8615 16.962 20.5269 -0.000997456 0.00266292 -0.0029957 -6.57728 -8.87554 4.16297 1535 2 H 18.0265 16.3387 21.291 -0.00594941 -0.0051634 -0.00802811 1.72065 -0.0461229 -0.165079 1536 2 H 17.464 16.4545 19.7627 -0.0234467 0.0158341 -0.000378962 4.74261 -0.862738 -0.0235499 ITEM: TIMESTEP 50080 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00682714 24.8412 -0.00682714 24.8412 -0.00682714 24.8412 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3076 23.0748 21.0053 0.00339303 0.000749239 0.00332808 -1.80324 11.1906 -0.935152 2 2 H 18.2434 23.3757 20.8229 0.00622202 -0.0032766 0.0100637 -0.873166 -0.333389 -4.57502 3 2 H 17.2347 22.7695 21.9546 -0.00909506 0.0172826 0.00789024 3.06616 5.38375 0.512625 4 1 O 2.24027 19.158 19.3722 0.000502391 -0.000968419 -0.00129731 7.60467 -6.04983 10.4561 5 2 H 2.19715 19.5837 18.4686 0.0166618 0.011707 0.00366105 -1.80778 -3.78733 0.388163 6 2 H 2.15652 19.8624 20.0768 0.00479466 -0.00869894 0.0072407 -4.07744 0.488812 -1.31518 7 1 O 4.22323 2.98074 1.0269 0.000947411 -0.00330463 0.00350645 3.34436 6.1725 1.40852 8 2 H 3.81085 2.48796 1.79288 0.00259641 -0.0164288 -0.00382295 1.02627 -7.12348 -5.07457 9 2 H 3.50321 3.3123 0.417596 0.000682768 -0.0141659 -0.00242588 1.25046 1.34876 0.0373666 10 1 O 6.78821 23.0415 24.7141 -0.000302898 0.00209604 -0.00688046 -3.2107 0.948975 -5.04402 11 2 H 6.83814 22.1021 0.204792 -0.0310192 -0.00788104 -0.0293107 2.17101 5.27335 2.6936 12 2 H 7.62048 23.2563 24.2035 0.00406987 -0.0149742 -0.00733706 -3.40619 0.494255 -3.82787 13 1 O 7.48348 2.60186 4.36891 -0.0034619 -0.00219422 -0.000491086 6.68053 -10.1694 1.06607 14 2 H 8.44611 2.3318 4.36474 -0.00327396 -0.00245332 0.0082693 -0.202834 -1.94156 -6.89251 15 2 H 6.99959 2.09974 5.08538 -0.00997394 -0.00143653 -0.00406756 4.31155 -2.38238 1.24237 16 1 O 17.7565 15.033 22.7458 0.00796438 0.000137412 -0.00618322 1.59107 3.04505 -5.62676 17 2 H 18.6409 14.691 23.0629 0.0108337 0.00858135 -0.00444061 -1.45529 -0.17358 2.86411 18 2 H 17.398 14.4243 22.0383 0.00646525 -0.0135736 0.00609728 1.46297 -0.822555 1.03192 19 1 O 14.1235 22.5082 22.8836 -0.00231753 -0.00416983 -0.00734243 11.7869 -1.37227 -6.74132 20 2 H 14.5598 21.6609 23.1857 -0.0125476 -0.0131892 -0.0171797 -2.56749 0.867159 4.66383 21 2 H 13.7746 22.3903 21.954 -0.0263026 0.00275681 0.000575414 -1.31176 -3.82732 2.63362 22 1 O 16.5963 1.96119 22.113 0.00264125 0.00678758 -0.00511193 1.84704 -4.76182 -1.55041 23 2 H 16.1377 2.59945 21.4951 -0.0167966 0.00299566 0.0050736 0.393274 -1.31703 0.628252 24 2 H 17.5508 1.85561 21.8347 -0.00240316 0.0152536 -0.0263696 -0.218833 2.81502 2.43645 25 1 O 1.18716 3.83575 0.207246 -0.00139064 0.00418938 0.00164619 -4.8424 -4.15756 0.911531 26 2 H 0.548087 3.40465 24.4186 -0.0215176 0.0120164 0.016231 0.964323 -0.522046 1.57634 27 2 H 1.29784 4.79985 24.8147 -0.00315823 0.00557164 0.00552965 0.569559 -0.6044 -0.587051 28 1 O 6.27789 13.9938 3.78927 -0.000189459 -0.0011626 -0.00621241 11.1235 1.30532 8.65036 29 2 H 6.90032 13.9493 3.00811 -0.0125698 -0.0220304 -0.0150897 -6.57568 -4.36919 -2.8913 30 2 H 5.9046 14.9181 3.86569 0.0274372 0.0101001 -0.00432407 -4.27503 -3.51317 -9.00694 31 1 O 8.96301 1.04662 21.5419 0.00306899 -0.00749876 -0.00299762 -11.4447 -1.09824 0.598775 32 2 H 8.98198 0.751307 20.5869 0.00719895 -0.0283484 0.00329672 5.15778 6.18129 -0.499544 33 2 H 8.05543 1.4034 21.7624 0.0051094 0.00724671 -0.0176211 -0.742365 0.21752 -5.41989 34 1 O 7.84647 8.84913 6.19947 -0.0045885 -0.00101147 -0.000811587 5.95869 -13.6618 6.22978 35 2 H 8.55691 9.50544 5.94622 0.00162422 -0.00396993 0.00813819 -1.78779 1.00576 0.4944 36 2 H 7.34821 9.18858 6.99704 -0.00955929 -0.00148363 -0.00346737 -2.10856 -1.096 -1.1942 37 1 O 7.65241 8.95645 24.0066 0.00440247 -0.00193383 0.00547707 -15.9937 19.4108 -1.77946 38 2 H 7.20609 8.70736 24.8658 -0.00694978 0.00819152 0.00274889 -0.55523 2.34207 -0.257119 39 2 H 8.64424 8.95115 24.1324 0.00325048 -0.011016 0.0156786 -1.21179 -8.16199 -2.80873 40 1 O 17.1761 0.427631 15.5221 -0.00443541 -0.00272229 0.00285684 -3.85433 -1.05465 3.09668 41 2 H 17.447 -0.0249281 14.6727 -0.00341801 -0.00906594 0.00631278 0.231203 5.58437 -2.47385 42 2 H 17.9707 0.511166 16.1232 -0.00310965 0.0094347 -0.000246011 -0.0474178 -1.07238 -0.611091 43 1 O 19.9386 1.87788 2.97524 0.00093048 -0.00081407 0.00240604 -17.1536 1.99224 7.11476 44 2 H 19.1059 2.13699 2.4863 -0.0126617 -0.00339728 0.0237633 0.689644 -0.478024 0.365544 45 2 H 19.826 0.96359 3.36384 0.0145202 -0.00216649 0.00365337 3.01619 -4.14758 -9.69783 46 1 O 23.6717 1.00948 6.26987 -0.00491051 -0.00355795 0.00514906 -6.10538 3.0977 -7.91475 47 2 H 23.8171 0.535329 5.40174 -0.023459 -0.0197486 0.0106382 -0.43648 3.7486 -0.646531 48 2 H 22.9286 1.67056 6.16809 -0.00100699 0.00130104 0.00622061 -0.999185 -0.358058 1.63899 49 1 O 22.3243 8.9244 12.4067 0.00515788 0.0048659 9.28909e-05 0.432386 -0.963867 1.64573 50 2 H 22.3104 7.93544 12.2606 0.00905375 0.00823943 -0.0245495 -0.226087 1.23968 1.9833 51 2 H 21.502 9.19937 12.9045 -0.000756095 -0.00939804 -0.00138298 0.620516 1.41632 -0.957144 52 1 O 2.5481 4.19562 22.1214 0.00209704 0.00290739 0.00103878 -3.11028 2.51491 -9.6741 53 2 H 1.68994 3.71029 22.2876 -0.00186361 0.0100062 0.00255659 1.67163 -2.03013 1.46483 54 2 H 2.90704 3.94011 21.2239 -0.000258875 -0.00204896 0.00128653 1.54144 -3.83573 1.33922 55 1 O 5.33963 9.34493 4.15331 0.00214383 0.00541418 0.00326734 -6.77037 6.06512 7.90159 56 2 H 6.1764 9.87556 4.28692 -0.000601812 0.0134337 -0.00988238 1.0308 -2.49408 -1.85482 57 2 H 5.03536 9.43556 3.20525 -0.00510557 -0.0100097 0.00391614 0.397349 -2.79155 0.701693 58 1 O 11.3423 10.3972 8.36398 0.00227727 -0.00268428 -0.00649938 5.34387 1.54434 4.85288 59 2 H 11.1252 10.2351 9.32638 -0.0170822 -0.0238867 -0.0142615 -0.128923 -5.5736 -3.00458 60 2 H 10.6028 10.0437 7.79144 0.0122355 0.012554 -0.0290762 1.79968 5.25805 -1.17347 61 1 O 6.34197 13.9682 20.206 0.00207312 0.00451785 -0.000360392 3.35073 6.81085 6.53591 62 2 H 6.28235 14.2464 21.1644 -0.016722 0.0188617 -0.00547211 1.40186 -1.6839 -0.403303 63 2 H 6.88371 13.1309 20.1351 -0.0249989 -0.0155028 0.0263723 -5.08047 2.70156 -3.56119 64 1 O 19.7681 24.0209 3.35993 -0.00172253 0.00678837 0.0010044 -1.56999 2.78482 0.868705 65 2 H 19.7051 23.8119 4.33561 -0.0110901 0.00389839 -1.02775e-05 1.28037 0.130599 -0.13629 66 2 H 19.0457 23.5356 2.86782 -0.00429687 0.0172558 -0.00594363 -1.36308 1.74614 1.22842 67 1 O 20.8709 8.51686 0.111126 0.00119608 0.00111673 -0.00308185 4.69322 -3.31798 -10.2055 68 2 H 21.4132 8.76072 0.914886 0.0111797 -0.00480801 -0.00774409 -6.39922 2.71477 2.47301 69 2 H 19.9833 8.16123 0.403349 -0.000935743 0.0123998 0.00485414 -2.93944 4.57807 -6.37435 70 1 O 4.544 5.35355 2.73561 -0.00153921 0.00402197 -0.002071 -11.2834 2.04642 -18.2432 71 2 H 3.93217 6.08069 2.42488 -0.00276725 -0.00165634 -0.0135904 -0.600493 -0.261623 -0.894411 72 2 H 4.64636 4.67196 2.01135 0.00814996 -0.00181928 0.00451521 -2.60126 -0.714076 -0.0112982 73 1 O 24.0334 8.84366 2.65014 -0.00108013 -0.000775832 0.00653516 -7.20997 4.3622 -0.203188 74 2 H 24.3374 7.92557 2.90377 0.0242101 0.010509 0.0178707 0.577352 1.90668 -3.97282 75 2 H 24.3615 9.50221 3.32711 0.00608191 0.0206148 -0.0174205 -5.10283 -1.77961 0.337596 76 1 O 10.4625 14.2267 13.783 0.00652798 0.000499877 -0.00208497 -2.28062 1.82174 1.91895 77 2 H 9.88231 14.3297 12.9753 -0.0086948 -0.00760201 0.00757359 -1.23231 1.2024 2.24437 78 2 H 10.0769 14.7543 14.5397 0.00905398 -0.00899133 0.00607736 2.73533 -1.00033 1.80518 79 1 O 17.1818 10.0452 6.1377 0.00063835 0.00121995 -0.000836242 11.2492 4.73461 5.41173 80 2 H 17.3601 10.2949 7.08928 0.0195272 0.00099559 -0.00406903 -7.61668 -1.89116 1.50569 81 2 H 17.5007 9.11213 5.9726 -0.00381298 0.000587536 -0.00707649 -3.59441 -1.41577 2.77659 82 1 O 9.92922 14.3157 23.7583 0.00466648 0.00650276 -0.00287805 -4.73915 -2.54068 -0.113894 83 2 H 9.53917 14.4935 22.8551 0.0151455 0.0127573 -0.00637998 3.37461 4.46212 -0.216835 84 2 H 10.1526 15.1836 24.2015 0.00884461 0.00329941 0.00172494 4.41238 -2.92043 2.68195 85 1 O 9.84367 10.7009 6.00681 0.000938805 -0.000384878 0.00103061 3.80757 3.93648 -7.51089 86 2 H 10.5788 10.2555 5.49617 -0.00437153 -0.023854 0.0134709 1.22205 1.26756 3.57523 87 2 H 9.68196 11.6131 5.6308 0.0425546 0.00847802 0.00413722 2.62064 -3.53778 1.06563 88 1 O 17.4653 2.36299 1.71917 -0.000170515 0.000251594 0.00106743 11.1821 -6.72823 0.701322 89 2 H 16.7245 3.01233 1.54819 -0.00788038 -0.00951795 -0.00383344 0.945008 -0.165116 2.68393 90 2 H 17.1005 1.43213 1.71298 0.00787498 -0.00326648 0.0235036 0.601297 1.14843 0.452805 91 1 O 21.1819 9.24712 2.6401 -0.000390756 -0.000723895 0.00637683 13.6258 7.17356 12.5609 92 2 H 22.1667 9.10002 2.73051 -0.00199123 -0.0114121 0.00865747 0.506603 1.02433 1.97344 93 2 H 20.6921 8.57301 3.19266 -0.00957985 -0.0109723 -0.0139605 0.267776 -1.69154 -5.03776 94 1 O 7.42048 11.6201 19.7445 -0.00508107 0.00522613 0.00327176 10.7211 1.80947 -7.09109 95 2 H 6.91544 11.0605 20.4013 0.0113277 -0.00213706 0.00991974 1.70073 2.53363 1.00826 96 2 H 7.00455 11.5292 18.8399 -0.00951526 -0.00851924 0.00647625 0.83936 -2.23719 0.330537 97 1 O 0.690828 17.1125 20.4208 -0.00117463 -0.00208899 -0.000294707 14.2442 -4.30112 0.55923 98 2 H 24.6116 17.3428 20.1263 0.000342908 0.00995624 0.00362269 0.19939 -4.5899 0.295331 99 2 H 1.34076 17.7455 20.0006 0.0034541 0.00185597 0.0123398 -1.93267 3.20264 2.09422 100 1 O 9.54967 15.9831 16.2637 0.00238026 0.00132544 -0.00162463 3.72259 1.7254 4.03289 101 2 H 10.5478 16.0248 16.3047 0.00114885 -0.00305299 0.0381569 -3.5937 0.430646 -1.8627 102 2 H 9.23182 15.1519 16.7195 -0.0197017 0.00456909 -0.0106655 2.22903 -1.73074 -4.84814 103 1 O 1.30274 10.3344 18.3108 5.63365e-05 -0.00046751 0.00756652 5.88289 -2.21028 4.48866 104 2 H 2.12949 10.8358 18.0565 0.00265601 -0.00120306 0.0137791 0.449779 -0.0739798 1.22078 105 2 H 0.567086 10.9824 18.5071 -0.0017113 0.000329801 -0.000719146 -1.17406 -0.392275 -5.73277 106 1 O 3.4059 16.938 23.3234 0.00146919 0.00625134 0.00233119 -2.94395 -10.8057 -4.51765 107 2 H 2.65822 17.069 23.9741 0.00186422 0.00212745 0.00392968 -0.481605 2.44919 -1.37511 108 2 H 3.1305 16.2739 22.6286 0.00221438 0.00770949 0.000351678 -1.72448 -0.0917076 -0.171541 109 1 O 19.5262 9.79995 10.4513 -0.00459935 -0.00090023 -0.00203967 -2.73618 4.82399 0.164921 110 2 H 18.8851 9.54767 11.1759 0.00190755 -0.0111914 0.000409711 1.36038 0.683681 0.944218 111 2 H 19.912 8.9721 10.0446 0.0074511 0.00509504 -0.00332242 -3.05294 0.679109 -2.32642 112 1 O 13.4166 14.1104 17.0214 -0.00377839 0.0114992 -0.00105901 -2.0617 -6.329 5.40612 113 2 H 13.6098 13.6419 17.8832 0.00189469 -0.00484832 -0.0109806 -0.30771 0.634368 -0.20475 114 2 H 12.8959 14.944 17.2047 0.0155788 0.0192021 0.0199739 2.11341 -1.40017 -0.417551 115 1 O 16.9469 9.5121 3.5274 -0.000384299 -0.00128722 -0.00480949 2.56468 -0.595111 -10.2241 116 2 H 17.5118 9.74484 2.736 0.000286434 0.0159686 0.000498076 1.93631 1.10656 1.99173 117 2 H 17.2311 10.0615 4.31286 -0.0169623 -0.000827986 0.00112422 0.869575 -6.02835 2.29495 118 1 O 21.4892 10.8296 22.9583 0.00619937 -0.00418052 0.00289982 1.17108 -7.9946 16.0651 119 2 H 21.2815 10.1641 23.675 -0.023079 0.00407982 0.00235574 -0.860786 0.472567 -1.50679 120 2 H 21.0022 10.5808 22.1213 -0.00587884 0.0187453 0.00286993 6.50749 2.13043 -1.53963 121 1 O 23.0752 15.3598 4.49231 -0.000829062 0.000452776 0.00530047 -0.70602 0.346716 1.19165 122 2 H 23.6103 15.0691 5.28527 -0.00176045 -0.0194635 -0.00115769 -4.90067 -7.1142 -0.645919 123 2 H 23.6081 15.2138 3.65903 0.00506874 0.032637 0.00320787 2.2439 2.02307 4.33491 124 1 O 17.7964 10.3593 22.6827 0.0032339 0.00119505 0.00119518 -3.29594 -2.83254 0.369015 125 2 H 16.8467 10.5997 22.8825 0.00679747 0.0111631 0.00710075 1.3185 3.89922 0.441136 126 2 H 17.8438 9.89544 21.7982 -0.00646947 0.0048445 -0.00146955 -3.96396 -9.87491 5.26897 127 1 O 2.78404 13.8979 23.9874 0.00259714 -0.00898069 0.00250408 -0.00490519 6.74849 6.42906 128 2 H 2.92364 14.6486 24.6328 0.00220164 -0.00302686 -0.00401354 -3.35336 -1.8202 3.40077 129 2 H 2.24898 14.2235 23.2081 0.00984568 -0.0138831 -0.00476875 5.28497 2.91583 -1.73955 130 1 O 8.1245 17.1206 24.3438 -0.00324302 0.00126075 0.003266 8.46443 12.7892 -4.90751 131 2 H 8.81844 17.0519 0.212183 -0.00478861 0.0124075 0.00611099 -1.42056 1.39735 1.14459 132 2 H 8.56772 17.103 23.4477 0.00122551 0.0157432 0.00494712 0.972647 -5.18334 0.688645 133 1 O 16.0396 6.74861 21.0597 0.000311563 -0.00109624 -0.00511698 -8.80455 -2.26235 6.30413 134 2 H 15.2025 7.23049 21.318 0.0143614 0.00774051 0.0246921 1.38387 -3.32478 1.63833 135 2 H 16.2189 6.01662 21.7168 0.0137967 -0.0057963 -0.0137439 3.03667 0.621954 -0.799518 136 1 O 13.3691 5.27528 17.7025 0.000896055 -0.0050777 0.00116723 -0.313288 10.0683 -3.19886 137 2 H 13.545 6.2049 18.0256 -0.0206754 -0.00789202 0.0215165 -5.00229 -1.87493 3.00913 138 2 H 12.5116 5.25785 17.1885 -0.0013754 -0.0148026 0.0049081 0.421309 -3.08188 -0.217533 139 1 O 18.4167 18.5625 1.44954 -0.00262238 -0.000561762 -0.00520353 -10.0131 -4.59223 13.9923 140 2 H 17.4547 18.5169 1.18082 -0.00852984 0.0110496 0.0130729 2.97182 -3.09286 -6.88145 141 2 H 18.7867 17.6365 1.52192 -0.0138371 -0.00541861 -0.00706454 4.47885 1.67808 -5.67076 142 1 O 16.1037 4.723 23.359 0.000287412 5.09445e-05 0.00198023 1.3203 -4.72311 -15.0833 143 2 H 16.4391 3.78142 23.3824 -0.00298881 -0.000680122 0.0279862 -0.183678 1.4094 -0.515538 144 2 H 15.1097 4.72548 23.467 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14.1095 23.9073 0.00292543 -0.00613919 -0.00635187 -0.579678 -4.90566 0.806848 1511 2 H 20.5872 13.4231 24.407 0.00315344 0.00594342 0.0103786 2.62854 4.0054 1.04229 1512 2 H 20.6607 14.5975 23.2752 0.00907007 -0.000772571 0.0033159 -3.71175 2.36208 -0.724096 1513 1 O 23.2085 23.884 15.2773 -0.00461597 0.00656105 -0.00358445 -1.97877 5.72164 6.29565 1514 2 H 23.4826 24.8372 15.4036 -0.0315507 0.0129727 0.00830107 2.99308 -2.46567 -2.61528 1515 2 H 23.0023 23.4759 16.1665 0.00206327 -0.00898311 -0.00892845 0.46018 4.0966 1.35875 1516 1 O 11.9428 21.2338 20.9051 -0.00483521 0.0018407 0.00283924 9.28749 1.47361 0.407972 1517 2 H 12.3645 20.3516 20.6966 -0.014956 -0.000343442 -0.00940031 4.13501 2.44085 0.391345 1518 2 H 12.3144 21.9333 20.295 0.0121025 0.00846754 0.0203541 -6.59525 -1.5749 -3.68147 1519 1 O 24.1153 0.488444 3.50127 0.00567674 0.00273988 -0.00467883 -12.3387 -20.5614 10.0232 1520 2 H 23.3238 0.979982 3.13862 -0.00211093 -0.00725898 -0.00184325 4.49616 1.94927 -5.26291 1521 2 H 24.0313 24.3639 3.28526 0.00794894 -0.00138093 0.0120134 -1.46928 0.0310558 -1.58278 1522 1 O 11.2191 16.7207 0.562737 -0.000164891 -0.00714366 0.00180452 4.32814 -3.62513 7.54156 1523 2 H 10.7666 17.1759 1.32931 0.00238373 -0.00727744 0.00365731 -4.42636 3.33637 -4.49344 1524 2 H 12.0402 17.2317 0.309278 -0.0141602 0.00643777 -0.0167747 -5.61115 3.61189 -3.80306 1525 1 O 1.88139 22.9003 18.3037 -0.00649187 0.00736168 0.00269558 -3.65719 -7.00668 0.686244 1526 2 H 1.98805 23.743 18.831 0.00468525 0.00905991 -0.00190379 -0.567867 1.66137 -3.99016 1527 2 H 2.62569 22.2711 18.5268 -0.00139256 0.0080473 -0.0115356 3.01089 3.26404 -2.94176 1528 1 O 19.6427 16.0261 1.13813 0.00533676 -0.00713905 -0.000681174 0.506111 3.77971 -8.30957 1529 2 H 20.0202 15.6193 1.96976 0.00922997 0.0271971 0.0145726 -1.02087 3.56019 -2.59166 1530 2 H 19.814 15.4188 0.36262 0.0230419 -0.0281028 0.0193969 -3.94974 -1.16827 3.3326 1531 1 O 19.9435 1.02285 22.0066 0.00162159 0.00539708 0.00143886 -3.83011 3.3535 -5.92471 1532 2 H 20.5289 0.262264 22.2866 0.00973575 0.00835705 -0.00677547 2.27235 3.24493 1.27644 1533 2 H 20.0573 1.18788 21.0271 -0.0051466 0.0129008 0.0017086 0.398047 -0.550368 -0.145514 1534 1 O 17.8593 16.9636 20.5224 -0.00117512 0.00242903 -0.00288592 -6.98911 -9.0608 4.28966 1535 2 H 18.0198 16.3327 21.2812 -0.00520379 -0.00514997 -0.00806591 1.87882 0.117123 -0.00726546 1536 2 H 17.4406 16.4693 19.7609 -0.0213942 0.0153057 -0.000425946 5.17449 -1.70232 -0.202344 ITEM: TIMESTEP 50081 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00456837 24.8389 -0.00456837 24.8389 -0.00456837 24.8389 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3101 23.0738 21.0071 0.00333948 0.00105183 0.00330164 -2.35312 11.9348 -1.14698 2 2 H 18.2484 23.3704 20.8305 0.00586251 -0.00340939 0.00812443 -0.866022 -0.302609 -4.77929 3 2 H 17.2254 22.786 21.9608 -0.00773054 0.0193821 0.0080389 3.51824 4.71146 0.194517 4 1 O 2.24272 19.1557 19.3698 0.000712889 -0.00112841 -0.00100544 8.48297 -6.16684 11.8865 5 2 H 2.21529 19.5933 18.4712 0.0156659 0.0100342 0.00374122 -3.00926 -4.28521 -0.00610606 6 2 H 2.16233 19.8524 20.0823 0.0030258 -0.00836544 0.00660845 -4.45004 1.1279 -1.73917 7 1 O 4.22571 2.97923 1.03249 0.00103083 -0.00315252 0.00354902 3.01773 5.51962 1.78344 8 2 H 3.81523 2.47185 1.78993 0.00310142 -0.0193329 -0.00596492 1.4038 -6.84931 -5.2406 9 2 H 3.50578 3.30007 0.41736 0.00122024 -0.0135422 -0.00240291 1.33819 1.67209 0.0760506 10 1 O 6.78889 23.0416 24.705 -0.000403527 0.00212647 -0.00703116 -4.47882 1.34025 -6.35493 11 2 H 6.80859 22.0935 0.17826 -0.0299639 -0.00573316 -0.0279726 2.9487 5.08371 3.78689 12 2 H 7.62472 23.2394 24.1932 0.00268991 -0.0146647 -0.00884443 -3.24682 1.01433 -3.42589 13 1 O 7.481 2.60132 4.36989 -0.00328405 -0.00245633 -0.000463139 6.98339 -9.83441 1.07996 14 2 H 8.44351 2.33077 4.37304 -0.00332886 -0.00327559 0.00539904 -0.0579243 -2.01713 -6.94523 15 2 H 6.9915 2.09968 5.0829 -0.00819721 -0.00243239 -0.00354815 4.25981 -2.41383 1.26469 16 1 O 17.7635 15.0327 22.7377 0.00800682 0.000221893 -0.00632999 1.50925 3.41271 -5.48382 17 2 H 18.6503 14.6992 23.0571 0.0102101 0.00846676 -0.00324676 -1.56156 -0.388318 2.89269 18 2 H 17.4039 14.4102 22.0429 0.0070415 -0.0138326 0.00649868 1.30586 -0.409546 0.894934 19 1 O 14.121 22.5022 22.8742 -0.00201625 -0.00420387 -0.00752607 11.2936 -1.15475 -7.16744 20 2 H 14.5463 21.6462 23.1675 -0.0135097 -0.0127585 -0.0151684 -2.05364 1.22298 5.04597 21 2 H 13.7478 22.3905 21.9534 -0.02682 0.00116108 0.00168459 -1.15068 -3.86369 2.7095 22 1 O 16.5983 1.96982 22.1061 0.00267345 0.00665891 -0.0051554 0.567654 -5.20123 -1.68103 23 2 H 16.1203 2.60396 21.4986 -0.0165737 0.0025117 0.00534652 0.700219 -1.01803 0.680769 24 2 H 17.5474 1.87336 21.8072 -0.00247028 0.0164283 -0.0252877 -0.10178 2.82719 2.80633 25 1 O 1.18775 3.84145 0.211124 -0.00152211 0.00408422 0.00167636 -5.18586 -3.96024 1.36539 26 2 H 0.528927 3.4182 24.433 -0.0209887 0.0117482 0.0167766 1.60838 -0.783689 1.03349 27 2 H 1.29682 4.80668 24.8179 -0.00292929 0.00531704 0.00525271 0.537077 -0.628583 -0.75353 28 1 O 6.27896 13.9923 3.78474 0.000118726 -0.00114397 -0.00599219 12.4468 0.140533 8.30306 29 2 H 6.88739 13.9261 2.99413 -0.0153993 -0.0237805 -0.016211 -7.04198 -4.03693 -2.49327 30 2 H 5.93234 14.927 3.86105 0.025514 0.00867914 -0.00805046 -5.0219 -3.34416 -8.94104 31 1 O 8.96655 1.04117 21.5372 0.0027749 -0.00751056 -0.00297954 -11.1006 0.331781 0.838809 32 2 H 8.99088 0.726362 20.5886 0.00930206 -0.0257822 0.00303475 4.96629 6.21463 -0.766339 33 2 H 8.06118 1.41269 21.742 0.00481995 0.00717275 -0.0197329 -0.657965 -0.582195 -4.73434 34 1 O 7.84279 8.84858 6.19987 -0.00443153 -0.00137086 -0.000640417 6.12852 -13.8024 6.87433 35 2 H 8.55886 9.50221 5.95564 0.000806117 -0.0034798 0.00828224 -2.15552 1.36013 0.190264 36 2 H 7.33913 9.18745 6.99431 -0.0103909 -0.00197556 -0.00392801 -1.88721 -1.27233 -1.02106 37 1 O 7.65747 8.9554 24.0099 0.00396629 -0.00142996 0.00542423 -17.4412 19.1548 -2.36102 38 2 H 7.19997 8.71672 24.8663 -0.00702766 0.00911457 0.00271144 0.188001 2.09555 0.0734972 39 2 H 8.64793 8.93907 24.1454 0.00270147 -0.0143254 0.0143757 -1.43692 -7.76947 -3.48597 40 1 O 17.1708 0.427075 15.5244 -0.00453309 -0.00274774 0.00293591 -3.53462 -0.841825 2.8975 41 2 H 17.4427 -0.0305734 14.6781 -0.00334747 -0.00671496 0.00523195 0.112574 5.75255 -2.74056 42 2 H 17.9666 0.522543 16.1221 -0.00312751 0.00895958 -0.00048575 -0.0350197 -1.22745 -0.543634 43 1 O 19.9379 1.87901 2.97945 0.000492452 -0.000755585 0.00260829 -16.3593 2.49499 8.3071 44 2 H 19.0921 2.13537 2.51195 -0.0122874 -0.00363806 0.0237233 1.12808 -0.678098 -0.58507 45 2 H 19.8398 0.962645 3.36713 0.0156411 -0.00387408 -0.000495896 2.36741 -4.07674 -10.2966 46 1 O 23.6646 1.00803 6.27603 -0.00507547 -0.00347667 0.00495375 -6.41968 3.18239 -7.11422 47 2 H 23.7915 0.518518 5.41352 -0.0235218 -0.0181768 0.0103491 0.16082 3.8466 -0.75861 48 2 H 22.9254 1.67374 6.17579 -0.001424 0.00114873 0.00685937 -1.00872 -0.377239 1.43128 49 1 O 22.3277 8.92989 12.4068 0.00516397 0.00483964 0.000128509 -0.0605679 -1.13297 1.0763 50 2 H 22.3176 7.94475 12.2365 0.00889431 0.00869884 -0.0235884 -0.55247 0.964215 2.67513 51 2 H 21.4997 9.19085 12.9028 -0.000420319 -0.00871656 -0.00166781 0.998044 1.87769 -0.413553 52 1 O 2.55195 4.20006 22.1205 0.00200943 0.00297219 0.000785517 -3.62718 2.38715 -9.71212 53 2 H 1.69037 3.72146 22.2886 -0.00117391 0.00912696 0.00313473 1.65333 -2.21739 1.31757 54 2 H 2.90883 3.93881 21.2238 0.000387593 -0.00360953 0.00185286 1.5734 -3.68042 1.38778 55 1 O 5.34297 9.35098 4.15818 0.00196758 0.00557189 0.00347009 -6.74676 5.89617 7.54296 56 2 H 6.17715 9.88894 4.27813 -0.000164256 0.0123634 -0.0105996 1.07794 -2.67756 -1.58922 57 2 H 5.03168 9.42551 3.21099 -0.00490924 -0.0111194 0.00422684 0.554399 -2.54333 0.790723 58 1 O 11.3448 10.3949 8.35828 0.00241513 -0.0026562 -0.00637248 5.15724 0.652489 4.96961 59 2 H 11.1083 10.2104 9.31205 -0.0171334 -0.0260575 -0.0155821 -0.0985807 -4.85718 -3.34133 60 2 H 10.6157 10.0578 7.76296 0.0129508 0.0148179 -0.0294419 1.6326 5.63442 -0.555077 61 1 O 6.34519 13.9725 20.2043 0.00214325 0.00470192 -0.000184847 1.97395 7.18295 6.89457 62 2 H 6.26704 14.2646 21.1573 -0.0160514 0.0181218 -0.00557879 1.84822 -1.90226 -0.104351 63 2 H 6.85866 13.1158 20.1593 -0.0268527 -0.0142181 0.0246897 -3.8223 3.50607 -4.57561 64 1 O 19.765 24.0256 3.36259 -0.00176462 0.00685824 0.00102379 -1.61749 2.43475 0.595432 65 2 H 19.6929 23.8137 4.33704 -0.0105472 0.00392985 -6.64712e-05 1.34782 0.0164633 -0.134427 66 2 H 19.0399 23.5512 2.86387 -0.0048104 0.0179205 -0.00544457 -1.10604 1.43678 1.18278 67 1 O 20.8706 8.51864 0.110148 0.00131728 0.00103935 -0.00334128 4.55345 -2.61981 -9.57668 68 2 H 21.4214 8.75714 0.909746 0.00854572 -0.0036597 -0.00666431 -6.30359 2.82306 2.73804 69 2 H 19.9804 8.17535 0.409064 -0.00212626 0.0142573 0.00218862 -2.79516 4.35687 -6.47314 70 1 O 4.54374 5.35888 2.73506 -0.00183605 0.00407004 -0.00255697 -11.388 1.55671 -18.8808 71 2 H 3.93082 6.08013 2.41292 -0.00299889 -0.00173851 -0.0139372 -0.512343 -0.132384 -0.760807 72 2 H 4.65538 4.6714 2.01775 0.00703347 -0.00210198 0.00447388 -2.7871 -0.645803 -0.193 73 1 O 24.0301 8.84359 2.65845 -0.00126291 -0.000646692 0.00651414 -6.74811 5.52727 -1.52336 74 2 H 24.3595 7.9373 2.92255 0.0242558 0.0112288 0.0161708 -0.384959 1.54897 -4.23721 75 2 H 24.3644 9.52299 3.31141 0.0039389 0.0197758 -0.0170732 -5.22873 -2.28594 1.3558 76 1 O 10.4693 14.2269 13.7807 0.00645427 0.000526243 -0.00201839 -3.47468 0.185388 3.21041 77 2 H 9.87382 14.322 12.9832 -0.00904163 -0.00689915 0.00843225 -0.428662 2.19252 1.88379 78 2 H 10.0869 14.7447 14.5458 0.0102665 -0.00926135 0.00675001 3.09615 -0.290264 1.42851 79 1 O 17.1817 10.0469 6.13808 0.000934509 0.00134375 -0.000719178 11.3865 4.71031 3.55542 80 2 H 17.3771 10.2958 7.08649 0.0162476 0.000232261 -0.00335307 -8.20617 -1.78754 1.94831 81 2 H 17.4953 9.11302 5.96727 -0.00527898 -3.90036e-06 -0.00584421 -3.46405 -1.43431 3.16839 82 1 O 9.93428 14.3219 23.7534 0.00454253 0.00644112 -0.00287918 -4.82385 -2.29131 0.0802234 83 2 H 9.55554 14.5068 22.8467 0.0165181 0.0145811 -0.00641153 3.22082 4.30971 0.0721661 84 2 H 10.1628 15.1858 24.2016 0.0106668 0.00205749 0.0028419 4.35621 -3.06666 2.69733 85 1 O 9.84513 10.7009 6.00891 0.00106275 -0.000288044 0.000838854 5.65311 3.47547 -7.17112 86 2 H 10.575 10.2323 5.51164 -0.00389314 -0.0232356 0.0148132 1.08773 1.73923 2.87598 87 2 H 9.72556 11.621 5.63639 0.0433335 0.00695126 0.00465093 1.08305 -3.82755 1.40458 88 1 O 17.4643 2.36498 1.72219 0.000135576 5.63356e-05 0.00110816 12.2277 -8.20773 2.39386 89 2 H 16.716 3.00449 1.54689 -0.00738241 -0.00949168 -0.00273512 1.46313 0.302603 2.61192 90 2 H 17.1076 1.43109 1.73852 0.00806415 -0.00278885 0.0234643 0.301026 1.15646 -0.669367 91 1 O 21.1801 9.24707 2.64842 -3.99769e-05 -0.000551804 0.00669874 13.2054 5.99939 11.9393 92 2 H 22.163 9.08942 2.74134 -0.00177353 -0.01093 0.00947258 0.544527 1.31139 1.94365 93 2 H 20.6811 8.56239 3.17933 -0.00938795 -0.0115131 -0.0159194 0.667725 -0.901428 -4.38392 94 1 O 7.41645 11.6255 19.7464 -0.00480241 0.00526335 0.00309888 10.6799 0.94154 -6.18838 95 2 H 6.92812 11.0591 20.41 0.0119234 -0.0011074 0.0102536 1.15636 2.42952 0.588733 96 2 H 6.99619 11.5204 18.8453 -0.00907065 -0.00935538 0.00659129 1.31359 -1.78141 0.216308 97 1 O 0.691971 17.1095 20.4191 -0.00079574 -0.00219071 -0.000276778 14.751 -3.43905 0.817176 98 2 H 24.6097 17.3509 20.1286 0.000375626 0.00791332 0.00369892 -0.0421562 -5.26386 0.0677695 99 2 H 1.34583 17.747 20.012 0.00258342 0.00315544 0.0130728 -2.26602 3.05575 1.4233 100 1 O 9.55262 15.9838 16.2615 0.00245844 0.0013651 -0.00151133 2.21199 1.28315 4.66109 101 2 H 10.5485 16.0211 16.3418 -0.000286237 -0.00295614 0.0371769 -3.32156 0.0394587 -2.90267 102 2 H 9.21316 15.1556 16.707 -0.0186771 0.00379169 -0.0126796 2.72956 -2.01988 -4.84346 103 1 O 1.3049 10.3342 18.3174 0.000209888 -0.000524625 0.00768021 5.85817 -2.14877 4.06751 104 2 H 2.13411 10.8349 18.0695 0.00281975 -0.00120207 0.0142872 0.336021 0.080131 1.21139 105 2 H 0.567286 10.9829 18.5041 -0.00217215 0.000129626 -0.00306705 -1.04429 -0.572507 -5.57807 106 1 O 3.40897 16.9433 23.3237 0.00139102 0.00596647 0.00221011 -3.06045 -11.0919 -4.78409 107 2 H 2.66176 17.0707 23.9757 0.00169215 0.00314626 0.00339906 -0.349486 2.4568 -1.18578 108 2 H 3.13404 16.2809 22.627 0.00146909 0.00764965 0.000308205 -1.86866 -0.205425 -0.0383057 109 1 O 19.5202 9.79958 10.4496 -0.00466378 -0.000771791 -0.0020346 -2.10722 5.0141 0.260628 110 2 H 18.8862 9.53714 11.1767 0.00244239 -0.0108878 0.000768514 1.21417 0.791818 0.783945 111 2 H 19.9174 8.97796 10.0412 0.00615602 0.00534752 -0.00429761 -3.19505 0.531459 -2.36802 112 1 O 13.4126 14.1215 17.0195 -0.00382963 0.0113234 -0.000903353 -1.78794 -7.32141 6.51592 113 2 H 13.6115 13.637 17.8712 0.00174354 -0.00455645 -0.0110137 -0.42267 0.777371 0.057744 114 2 H 12.9118 14.9624 17.2237 0.0164289 0.0185998 0.0197305 1.96442 -1.52368 -0.777932 115 1 O 16.9457 9.51134 3.52408 -0.000323284 -0.00129281 -0.00506989 2.10814 0.191037 -9.6009 116 2 H 17.5116 9.76152 2.73867 0.00109911 0.016343 0.0013408 1.97867 0.678917 2.06777 117 2 H 17.2135 10.0599 4.31594 -0.0164553 -0.0033559 0.00204971 1.59229 -6.14963 2.16261 118 1 O 21.4938 10.8256 22.9595 0.00621766 -0.00436408 0.00332614 0.114776 -5.96624 16.4834 119 2 H 21.2567 10.1687 23.675 -0.0232486 0.00417892 0.00166537 0.0699399 0.000222004 -1.82197 120 2 H 20.9961 10.6004 22.1221 -0.00306889 0.0194288 0.00221473 7.03701 1.14093 -1.62023 121 1 O 23.0724 15.3597 4.49907 -0.000848007 0.000473538 0.00533145 -0.72757 1.23267 1.08079 122 2 H 23.6055 15.0477 5.28527 -0.00382699 -0.022309 -0.00149726 -5.05346 -6.57253 -0.98873 123 2 H 23.6116 15.2464 3.66473 0.00604882 0.0332904 0.0051149 2.47213 1.08785 4.84904 124 1 O 17.7986 10.3608 22.682 0.00314361 0.00111746 0.00121307 -3.66781 -3.12209 0.976877 125 2 H 16.853 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4.26551 21.3806 19.9151 0.00842171 -0.00425137 0.000133886 2.89424 -1.14537 -0.585331 1492 1 O 1.96279 24.6725 0.449046 0.00181418 -0.00122742 0.00392185 0.209969 6.2092 -9.29541 1493 2 H 2.65487 0.255706 1.0309 0.00578274 0.00551535 -0.00538493 -3.77991 -3.03453 5.75717 1494 2 H 1.06217 0.198948 0.676292 -0.000472957 -0.0192957 0.0250948 0.489473 -2.46281 -2.47345 1495 1 O 12.2076 16.6076 15.6606 -0.003262 0.00253081 0.000526201 6.2102 -3.98304 12.022 1496 2 H 12.1287 17.0969 14.7922 -0.0104305 0.0110632 0.00576148 -3.17176 -5.53263 -1.43038 1497 2 H 12.706 17.173 16.3176 -0.0205223 0.00690092 0.0101238 -3.7365 4.79838 -2.01582 1498 1 O 3.81071 16.7976 18.6947 0.00136136 0.00320513 0.00178273 3.69846 4.61198 -4.94672 1499 2 H 3.44204 17.68 18.9862 0.00564605 0.00197154 0.0115983 -2.63245 -0.893656 -1.42995 1500 2 H 4.42021 16.9326 17.9137 -0.0208537 0.00536062 -0.015425 -0.859955 1.8551 1.59992 1501 1 O 10.8447 4.5224 16.0608 0.000178671 0.00548641 -0.000206997 7.99338 14.8446 4.89206 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-1.54321 1513 1 O 23.2019 23.8885 15.2733 -0.00466936 0.00672116 -0.0034182 -2.01994 6.40257 6.48276 1514 2 H 23.4496 24.8474 15.4108 -0.0301314 0.0119984 0.00724889 3.88065 -2.24342 -2.46339 1515 2 H 23.0026 23.4658 16.1571 0.00227081 -0.0073168 -0.00834205 0.537332 3.9416 1.47663 1516 1 O 11.9382 21.2341 20.9064 -0.00459705 0.00186981 0.0028597 9.01275 0.718628 1.10514 1517 2 H 12.3504 20.3503 20.6858 -0.0132102 0.000632686 -0.00917245 4.29289 2.26232 0.717239 1518 2 H 12.3252 21.9397 20.3131 0.00929733 0.0078989 0.0187122 -6.93355 -1.17442 -4.252 1519 1 O 24.1187 0.493084 3.49834 0.00534494 0.00219536 -0.00441955 -13.1374 -21.1276 9.88917 1520 2 H 23.3207 0.975206 3.13737 -0.000267118 -0.00641471 -0.00407076 4.38933 2.12656 -5.46666 1521 2 H 24.0368 24.3604 3.29861 0.00729009 -0.00136442 0.0111793 -1.71404 0.0500607 -2.44955 1522 1 O 11.2192 16.7127 0.566795 -5.9748e-05 -0.00722175 0.00199914 3.71516 -2.21602 7.30822 1523 2 H 10.7684 17.1685 1.33405 0.00056984 -0.00594332 0.00185502 -4.31528 3.09952 -4.19384 1524 2 H 12.025 17.238 0.293915 -0.0164794 0.00768639 -0.0183145 -5.54607 2.39631 -3.59587 1525 1 O 1.87676 22.9057 18.3053 -0.00656871 0.00717912 0.00271104 -2.10116 -7.08797 0.446645 1526 2 H 1.99451 23.7504 18.8271 0.0044051 0.00974759 -0.00357129 -0.787169 1.64134 -4.0413 1527 2 H 2.6267 22.2781 18.5135 -0.000254969 0.0093395 -0.0126746 2.47137 2.95226 -2.53256 1528 1 O 19.6467 16.0184 1.13939 0.00535561 -0.00703048 -0.000890088 0.838645 4.65257 -7.65361 1529 2 H 20.0278 15.6466 1.98569 0.00875336 0.0283401 0.0133369 -1.28589 1.91511 -3.37858 1530 2 H 19.8349 15.3899 0.384901 0.0212515 -0.0284109 0.0206345 -4.70255 -0.283906 2.60737 1531 1 O 19.9437 1.03037 22.0062 0.001539 0.00548547 0.00127844 -2.51524 3.3076 -6.36878 1532 2 H 20.5377 0.273504 22.2783 0.0105621 0.00962716 -0.00621372 1.6976 2.86461 1.43773 1533 2 H 20.0509 1.20271 21.0272 -0.00501461 0.0125401 0.00160766 0.243758 -1.20251 -0.342739 1534 1 O 17.8571 16.9651 20.5181 -0.00136222 0.00219069 -0.00277169 -7.29717 -9.20993 4.49826 1535 2 H 18.014 16.3269 21.2715 -0.00439694 -0.00506993 -0.0080361 2.01435 0.274394 0.160127 1536 2 H 17.4193 16.4835 19.7591 -0.0191838 0.0144392 -0.000549399 5.49888 -2.48987 -0.391942 ITEM: TIMESTEP 50082 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00250145 24.8369 -0.00250145 24.8369 -0.00250145 24.8369 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3126 23.0732 21.0089 0.0032727 0.00137398 0.00326805 -2.80987 12.6826 -1.47777 2 2 H 18.2531 23.3651 20.8363 0.00550685 -0.00353921 0.00611307 -0.853716 -0.319187 -4.91974 3 2 H 17.2176 22.8047 21.9673 -0.00618407 0.0211812 0.00805686 3.94062 3.9356 -0.116554 4 1 O 2.24524 19.1534 19.3678 0.000943792 -0.00129166 -0.00067659 9.16224 -6.29776 13.2778 5 2 H 2.23203 19.6013 18.474 0.0141948 0.00817515 0.00365152 -4.09504 -4.68217 -0.430043 6 2 H 2.16614 19.8431 20.0873 0.0011316 -0.00777363 0.00580866 -4.67909 1.73228 -2.12111 7 1 O 4.22815 2.97772 1.03796 0.00110536 -0.00301902 0.00360172 2.66413 4.74279 2.18651 8 2 H 3.82005 2.45275 1.78465 0.00376931 -0.0220973 -0.00817764 1.81067 -6.44809 -5.41353 9 2 H 3.50876 3.28839 0.416969 0.00178701 -0.0127852 -0.00235926 1.39108 1.98971 0.136838 10 1 O 6.78937 23.042 24.6958 -0.000536526 0.00216978 -0.0072132 -5.68485 1.93565 -7.44641 11 2 H 6.78017 22.0873 0.153109 -0.0286143 -0.00370405 -0.0262353 3.5855 4.69835 4.61306 12 2 H 7.62753 23.2232 24.1817 0.00138115 -0.0141643 -0.0101879 -3.06141 1.41175 -3.03744 13 1 O 7.47863 2.60037 4.37078 -0.00309707 -0.00271005 -0.000435192 7.3704 -9.52576 1.06504 14 2 H 8.44083 2.32876 4.37833 -0.00333496 -0.00412534 0.00252491 0.0320828 -2.07334 -6.90761 15 2 H 6.98509 2.09847 5.08083 -0.0064504 -0.00342883 -0.00302481 4.16474 -2.38421 1.26048 16 1 O 17.7707 15.0326 22.7296 0.00804691 0.0003154 -0.00647234 1.42132 3.73404 -5.29475 17 2 H 18.6591 14.7072 23.0527 0.00954172 0.00826448 -0.00204255 -1.66946 -0.595274 2.91245 18 2 H 17.4104 14.3959 22.048 0.00754797 -0.0139191 0.00683719 1.12673 0.00742566 0.729007 19 1 O 14.1189 22.4963 22.8649 -0.00173009 -0.00423317 -0.00771947 10.6236 -1.0145 -7.49489 20 2 H 14.5321 21.6321 23.1516 -0.0142385 -0.0121772 -0.0130171 -1.44282 1.59128 5.33468 21 2 H 13.7205 22.3892 21.9541 -0.0272657 -0.000437635 0.00282628 -0.968417 -3.8399 2.78914 22 1 O 16.6002 1.97815 22.0993 0.00267322 0.00651929 -0.00520174 -0.630951 -5.58853 -1.77485 23 2 H 16.1033 2.60789 21.5026 -0.0162286 0.00215281 0.00563713 0.979801 -0.713746 0.713641 24 2 H 17.5441 1.89213 21.7809 -0.00249102 0.0176009 -0.0240648 0.00448094 2.80462 3.11253 25 1 O 1.18803 3.84691 0.214849 -0.00166058 0.00398439 0.00171831 -5.37705 -3.74269 1.81457 26 2 H 0.51025 3.43128 24.448 -0.0202103 0.0113726 0.0170886 2.16413 -1.03842 0.451942 27 2 H 1.29585 4.81313 24.8209 -0.00272147 0.00505464 0.00490987 0.46724 -0.641306 -0.903786 28 1 O 6.28027 13.9909 3.78029 0.00045887 -0.00115425 -0.00578671 13.5622 -0.907689 7.51157 29 2 H 6.87145 13.9012 2.97897 -0.0183982 -0.0253923 -0.0171307 -7.38964 -3.70337 -1.92068 30 2 H 5.95789 14.9346 3.85257 0.0233117 0.00731564 -0.0116867 -5.61576 -3.23424 -8.56924 31 1 O 8.96976 1.03556 21.5327 0.00249166 -0.00748369 -0.00295817 -10.6058 1.85047 0.845902 32 2 H 9.00178 0.703814 20.5901 0.0113091 -0.0232215 0.00268369 4.69357 6.15012 -0.928239 33 2 H 8.06659 1.42158 21.7197 0.00455637 0.00676258 -0.0215269 -0.617093 -1.40156 -3.88759 34 1 O 7.8392 8.84763 6.20035 -0.00427117 -0.00173303 -0.000453452 6.20863 -13.8691 7.43384 35 2 H 8.55986 9.4995 5.96503 -0.000154356 -0.00285062 0.00830142 -2.47273 1.67486 -0.106689 36 2 H 7.32919 9.18575 6.99107 -0.0111236 -0.00254702 -0.00431011 -1.63132 -1.47872 -0.81563 37 1 O 7.662 8.95479 24.0134 0.00349528 -0.000938562 0.00535454 -18.6441 18.4471 -3.06026 38 2 H 7.19385 8.72688 24.8669 -0.00679909 0.0099459 0.00282228 0.920669 1.89995 0.457628 39 2 H 8.65096 8.92371 24.1571 0.00204916 -0.0174117 0.0127977 -1.70868 -7.08436 -4.1321 40 1 O 17.1654 0.426311 15.5269 -0.00462238 -0.00276767 0.00300792 -3.21666 -0.635847 2.55912 41 2 H 17.4385 -0.0340235 14.6824 -0.00332734 -0.00430052 0.00405351 -0.0120548 5.88696 -2.94255 42 2 H 17.9625 0.533227 16.1209 -0.00314227 0.00843208 -0.000697241 -0.0327806 -1.32355 -0.474774 43 1 O 19.937 1.88004 2.98374 7.8331e-05 -0.000687766 0.0028417 -15.3171 2.70394 9.49799 44 2 H 19.079 2.1333 2.5372 -0.0117427 -0.00394192 0.0232866 1.50961 -0.781957 -1.54438 45 2 H 19.8547 0.95983 3.366 0.0164869 -0.00551015 -0.00486395 1.69075 -3.80141 -10.7473 46 1 O 23.6576 1.00649 6.28191 -0.00524713 -0.00339367 0.00477951 -6.62133 3.22331 -6.29446 47 2 H 23.7661 0.503119 5.42488 -0.0233526 -0.0165748 0.0100088 0.679731 3.89099 -0.891891 48 2 H 22.922 1.6766 6.18398 -0.00183864 0.000992877 0.00741641 -0.987442 -0.374864 1.24514 49 1 O 22.3312 8.9353 12.407 0.00515835 0.00480959 0.000150617 -0.456891 -1.24671 0.612095 50 2 H 22.3247 7.95439 12.2135 0.0085938 0.00903749 -0.0223708 -0.904793 0.65808 3.2161 51 2 H 21.498 9.18306 12.901 6.01019e-05 -0.00786013 -0.00172637 1.31699 2.25771 0.133228 52 1 O 2.55556 4.20443 22.1196 0.00190848 0.0030317 0.000531933 -4.12673 2.11317 -9.69288 53 2 H 1.69133 3.73157 22.2904 -0.000493172 0.0081744 0.00364988 1.62759 -2.38164 1.16103 54 2 H 2.91113 3.93584 21.2245 0.00104398 -0.00508138 0.00243579 1.58852 -3.40683 1.41869 55 1 O 5.34603 9.35714 4.16313 0.00179337 0.00572352 0.00366292 -6.6082 5.60447 7.14482 56 2 H 6.17824 9.90117 4.26855 0.000283276 0.0112304 -0.0111943 1.07837 -2.79417 -1.26446 57 2 H 5.02811 9.41436 3.21691 -0.00465538 -0.0121128 0.00457574 0.67389 -2.2309 0.88572 58 1 O 11.3475 10.3926 8.35265 0.00254741 -0.00265057 -0.00624373 4.91682 -0.177175 4.98383 59 2 H 11.0914 10.1837 9.2963 -0.017166 -0.0279168 -0.0170351 -0.0399132 -4.07318 -3.64221 60 2 H 10.6293 10.0742 7.73418 0.0135931 0.0172201 -0.0295366 1.44797 5.92299 0.130033 61 1 O 6.34837 13.9771 20.2029 0.0021755 0.00489925 -1.81598e-06 0.456487 7.82735 7.10501 62 2 H 6.25239 14.282 21.1502 -0.0152027 0.0172853 -0.00555054 2.25775 -2.14714 0.246413 63 2 H 6.83194 13.1022 20.1818 -0.0281449 -0.0126337 0.0226123 -2.37478 4.1424 -5.45922 64 1 O 19.762 24.0306 3.36513 -0.00180711 0.00691986 0.00103586 -1.60185 2.16134 0.310302 65 2 H 19.6815 23.8158 4.33829 -0.00997988 0.00391949 -0.000121674 1.39666 -0.0705513 -0.13146 66 2 H 19.0337 23.5676 2.86026 -0.00521262 0.0184468 -0.00496437 -0.826644 1.07957 1.13655 67 1 O 20.8705 8.5203 0.108729 0.00143241 0.000981132 -0.0035811 4.22825 -1.84965 -8.70638 68 2 H 21.4271 8.75467 0.905564 0.00596006 -0.00247695 -0.00549612 -6.16275 2.87909 2.8972 69 2 H 19.9764 8.19122 0.411908 -0.00324204 0.0160104 -0.000519411 -2.57819 4.07389 -6.576 70 1 O 4.54307 5.36415 2.73387 -0.00213326 0.00410583 -0.00305841 -11.3086 1.11126 -19.4217 71 2 H 3.92913 6.07942 2.40049 -0.00319928 -0.00176965 -0.014227 -0.449915 -0.0157956 -0.620614 72 2 H 4.66313 4.67045 2.02392 0.00583756 -0.00236216 0.0043622 -2.98212 -0.605442 -0.349804 73 1 O 24.0268 8.84361 2.66657 -0.00143607 -0.000486727 0.00645663 -6.47226 6.71627 -2.98469 74 2 H 24.3817 7.94959 2.93942 0.0239106 0.0117885 0.0143839 -1.30429 1.13543 -4.38929 75 2 H 24.3652 9.54277 3.29613 0.00176841 0.0187386 -0.0162955 -5.23249 -2.73229 2.40918 76 1 O 10.4761 14.2271 13.7785 0.00635157 0.000509285 -0.0019171 -4.48834 -1.4911 4.5699 77 2 H 9.86511 14.3152 12.9919 -0.00906919 -0.00578233 0.00913058 0.305545 3.19548 1.47167 78 2 H 10.0982 14.735 14.5525 0.0116053 -0.00923044 0.00725732 3.34266 0.449062 1.00843 79 1 O 17.182 10.0487 6.13845 0.00123278 0.00146392 -0.00064783 11.4066 4.45671 1.91277 80 2 H 17.3909 10.2961 7.08443 0.0127497 -0.000464671 -0.00247825 -8.66324 -1.5704 2.27 81 2 H 17.4884 9.11327 5.96316 -0.00667947 -0.00059295 -0.00446693 -3.27768 -1.40362 3.47334 82 1 O 9.93917 14.3279 23.7486 0.00441807 0.00638734 -0.0028752 -4.77067 -1.9303 0.272744 83 2 H 9.5732 14.5219 22.8386 0.017811 0.016331 -0.00631354 2.99048 4.10548 0.406764 84 2 H 10.1748 15.1868 24.2031 0.0124498 0.000751461 0.00396152 4.2228 -3.22777 2.69379 85 1 O 9.84669 10.7009 6.01072 0.00123609 -0.000206545 0.000660104 7.58489 2.76167 -6.5122 86 2 H 10.5717 10.2098 5.5282 -0.00347462 -0.0224263 0.0158351 0.932781 2.18438 2.03165 87 2 H 9.76957 11.6273 5.64247 0.0434498 0.00534001 0.00526707 -0.569062 -3.94259 1.5589 88 1 O 17.4638 2.36661 1.72511 0.000469874 -0.000176344 0.00119216 13.3339 -9.58631 4.0107 89 2 H 16.7082 2.99663 1.54651 -0.00667589 -0.00927201 -0.00166987 1.94862 0.765871 2.52321 90 2 H 17.115 1.43037 1.76362 0.00811912 -0.00232788 0.0229705 -0.0447839 1.06739 -1.73476 91 1 O 21.1788 9.24712 2.6569 0.000298949 -0.000409591 0.00700153 12.7131 4.88505 11.1017 92 2 H 22.1597 9.07931 2.75282 -0.0015396 -0.0103356 0.0102711 0.584408 1.56409 1.89351 93 2 H 20.6705 8.55133 3.16404 -0.00902494 -0.0117284 -0.0175737 1.09122 -0.123736 -3.56937 94 1 O 7.41262 11.6309 19.7482 -0.00452504 0.00527611 0.00295012 10.6121 -0.0550279 -5.23998 95 2 H 6.9412 11.0587 20.419 0.0122881 -0.000131955 0.0104148 0.587936 2.27118 0.176903 96 2 H 6.98829 11.5109 18.8509 -0.00843702 -0.00999648 0.00665386 1.74879 -1.2973 0.0781052 97 1 O 0.693319 17.1065 20.4175 -0.00040576 -0.00227074 -0.000252037 15.0844 -2.64371 1.07951 98 2 H 24.6081 17.3569 20.131 0.000316202 0.00562078 0.00367425 -0.244537 -5.78966 -0.190602 99 2 H 1.34978 17.7499 20.0241 0.0015831 0.00438795 0.0135282 -2.55608 2.8789 0.75675 100 1 O 9.55559 15.9846 16.2594 0.00249623 0.00139177 -0.00138439 0.636223 0.73376 5.07166 101 2 H 10.5478 16.0176 16.3777 -0.00158762 -0.00301721 0.0358045 -2.94798 -0.330537 -3.74871 102 2 H 9.19559 15.1585 16.6926 -0.0174595 0.00290958 -0.0146722 3.15675 -2.23398 -4.74305 103 1 O 1.30703 10.334 18.3241 0.000362015 -0.000579293 0.00778183 5.7715 -2.0228 3.57313 104 2 H 2.13871 10.8339 18.0831 0.00293754 -0.00113826 0.0147935 0.228455 0.228596 1.21261 105 2 H 0.566869 10.9831 18.4988 -0.00257003 -0.000147722 -0.00533927 -0.870279 -0.763844 -5.36583 106 1 O 3.41182 16.9484 23.324 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H 1.06369 0.181174 0.702828 -0.000291129 -0.0202544 0.0239012 0.387045 -2.13558 -3.30384 1495 1 O 12.2045 16.6094 15.6607 -0.00310474 0.00244075 0.000855625 5.87076 -2.94639 13.1603 1496 2 H 12.1176 17.1061 14.7973 -0.0116353 0.00861532 0.00505836 -2.62176 -6.27253 -1.96327 1497 2 H 12.6846 17.1801 16.3266 -0.0218848 0.00884485 0.00915051 -2.80569 4.55978 -2.68405 1498 1 O 3.81355 16.8001 18.6953 0.00145345 0.00332384 0.00166992 3.32032 4.41186 -3.70983 1499 2 H 3.44863 17.6809 18.9964 0.00448397 0.00161751 0.0109292 -2.97228 -0.814078 -1.80598 1500 2 H 4.40051 16.9376 17.8977 -0.021154 0.00603406 -0.0147202 -0.56454 1.38369 1.81211 1501 1 O 10.8453 4.5294 16.0601 0.000405253 0.00587809 -6.82002e-05 9.33043 15.0139 5.72531 1502 2 H 10.3495 4.0292 16.7698 -0.012151 0.0201002 0.00141676 -6.58003 -1.44835 -7.63286 1503 2 H 10.2977 5.30955 15.758 0.0254347 0.0264868 0.00720163 4.20093 -2.29163 -5.60068 1504 1 O 9.58077 18.5708 19.2298 -0.00280209 0.000252139 0.00442651 0.359018 7.86158 0.885161 1505 2 H 10.5367 18.3109 19.094 0.00105831 0.0165376 -0.000938752 -1.33817 -2.30327 1.59612 1506 2 H 8.99067 17.7908 19.0223 0.00924256 -0.00982019 0.00719646 -1.1908 0.69469 5.90513 1507 1 O 17.9976 8.50939 0.149287 -0.00269919 -0.000176574 -0.001351 6.04582 5.87406 -5.13001 1508 2 H 17.0376 8.2419 0.229021 -4.40771e-06 -0.00676418 0.0109989 2.96777 -6.51099 1.06355 1509 2 H 18.114 9.09909 24.1897 -0.0184152 0.00723512 0.00162704 -4.5164 -1.68112 -1.56315 1510 1 O 20.0623 14.0964 23.8906 0.0029243 -0.00638113 -0.006244 0.418765 -4.20878 3.35346 1511 2 H 20.5928 13.4378 24.4241 0.00525119 0.00887169 0.0105829 2.42836 3.00214 -0.570309 1512 2 H 20.6728 14.597 23.2771 0.00566729 0.000802659 0.00205645 -4.416 1.42157 -2.26406 1513 1 O 23.1954 23.8934 15.2695 -0.00472296 0.00689886 -0.00324634 -1.99935 7.07218 6.71737 1514 2 H 23.4185 24.8568 15.417 -0.0283647 0.0111277 0.00627071 4.66307 -1.96408 -2.25705 1515 2 H 23.0032 23.4574 16.1485 0.00250563 -0.00571609 -0.00771459 0.591567 3.77815 1.55524 1516 1 O 11.9338 21.2345 20.9079 -0.00436604 0.00187919 0.00289711 8.73078 -0.0328387 1.70723 1517 2 H 12.3381 20.3501 20.6754 -0.0113974 0.00153661 -0.00881053 4.45534 2.09195 1.03617 1518 2 H 12.333 21.9458 20.3297 0.00636463 0.00749315 0.0168555 -7.20559 -0.788826 -4.71306 1519 1 O 24.122 0.496988 3.49553 0.00499266 0.00163944 -0.00416554 -13.8923 -21.4213 9.61019 1520 2 H 23.3195 0.971137 3.13371 0.00152825 -0.00551125 -0.00635077 4.2607 2.23298 -5.51368 1521 2 H 24.0418 24.357 3.3108 0.0065374 -0.00134953 0.0100002 -1.92005 0.0231203 -3.24289 1522 1 O 11.2194 16.7048 0.570862 2.6618e-05 -0.00726054 0.00218638 2.8903 -0.628013 6.97647 1523 2 H 10.7684 17.1624 1.33688 -0.00118007 -0.00473164 0.000186594 -4.11607 2.74445 -3.8463 1524 2 H 12.0074 17.2454 0.276871 -0.0187411 0.00840859 -0.0197517 -5.33307 1.07493 -3.30885 1525 1 O 1.87192 22.911 18.307 -0.00660471 0.00699567 0.00271954 -0.540182 -7.06239 0.157482 1526 2 H 2.00049 23.7586 18.8216 0.0040387 0.0104177 -0.00524995 -0.982819 1.57692 -4.04239 1527 2 H 2.62859 22.2864 18.4993 0.000649266 0.0104891 -0.013638 1.88535 2.57648 -2.0954 1528 1 O 19.6509 16.0108 1.14028 0.00538117 -0.00689512 -0.00108441 1.02514 5.81756 -7.19104 1529 2 H 20.035 15.6748 2.00006 0.00818063 0.0287833 0.0118226 -1.48277 0.189848 -3.93136 1530 2 H 19.8539 15.3609 0.408079 0.0191598 -0.0283692 0.0215505 -5.39779 0.514975 1.78398 1531 1 O 19.944 1.03779 22.0058 0.00149013 0.00557312 0.00110698 -1.24773 3.30196 -6.76485 1532 2 H 20.5472 0.285747 22.2707 0.0111483 0.0107323 -0.0055897 1.11531 2.44943 1.57528 1533 2 H 20.0447 1.21686 21.0273 -0.00494771 0.0119089 0.00142337 0.0838811 -1.85151 -0.54687 1534 1 O 17.8547 16.9664 20.514 -0.001556 0.00194864 -0.0026511 -7.49806 -9.33622 4.77003 1535 2 H 18.009 16.3212 21.2621 -0.00353993 -0.00492606 -0.00793545 2.11926 0.424157 0.333406 1536 2 H 17.4004 16.4968 19.7572 -0.0168611 0.0132635 -0.000750683 5.71216 -3.18955 -0.577219 ITEM: TIMESTEP 50083 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.000644908 24.835 -0.000644908 24.835 -0.000644908 24.835 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3151 23.0732 21.0109 0.00319523 0.00171575 0.0032241 -3.16566 13.4315 -1.93362 2 2 H 18.2576 23.3598 20.8401 0.00515624 -0.00368591 0.00405605 -0.840889 -0.384115 -4.99669 3 2 H 17.2115 22.8251 21.9739 -0.00446959 0.0226382 0.00794979 4.32555 3.06325 -0.407187 4 1 O 2.24783 19.151 19.3662 0.00118959 -0.00145765 -0.000312729 9.61941 -6.37574 14.5576 5 2 H 2.2469 19.6074 18.4766 0.0123053 0.00616802 0.00338606 -5.02225 -4.99593 -0.852458 6 2 H 2.16783 19.8346 20.0915 -0.000826682 -0.00694659 0.00486148 -4.75678 2.25986 -2.44796 7 1 O 4.23051 2.97618 1.04329 0.00117055 -0.00290735 0.00366498 2.3033 3.84362 2.5945 8 2 H 3.82548 2.43081 1.77693 0.00460851 -0.0246663 -0.0104596 2.22878 -5.90743 -5.57244 9 2 H 3.51217 3.27739 0.416432 0.00236768 -0.0118988 -0.00228488 1.4048 2.2934 0.223789 10 1 O 6.7896 23.0426 24.6866 -0.000699502 0.00222992 -0.00742032 -6.76978 2.62936 -8.28053 11 2 H 6.75314 22.0831 0.129663 -0.0270303 -0.00186024 -0.0242097 4.07395 4.18848 5.17125 12 2 H 7.629 23.2077 24.1691 0.000149918 -0.0135211 -0.0113779 -2.87184 1.70123 -2.68549 13 1 O 7.47637 2.599 4.37156 -0.00289895 -0.00295634 -0.000408082 7.82809 -9.26626 1.01481 14 2 H 8.4381 2.32571 4.38063 -0.00331486 -0.00499262 -0.000315706 0.0680416 -2.10104 -6.78056 15 2 H 6.98031 2.09608 5.07917 -0.00475045 -0.00440036 -0.00250727 4.03173 -2.29315 1.23588 16 1 O 17.7779 15.0326 22.7215 0.00808463 0.000416609 -0.00660894 1.33801 4.00061 -5.05082 17 2 H 18.6674 14.715 23.0497 0.00882815 0.00797801 -0.000832581 -1.77775 -0.79297 2.91904 18 2 H 17.4174 14.3817 22.0535 0.00797586 -0.013833 0.00710065 0.92737 0.421023 0.533644 19 1 O 14.117 22.4905 22.8555 -0.00146364 -0.00425954 -0.00791977 9.77881 -0.936087 -7.702 20 2 H 14.5172 21.6189 23.1381 -0.0146951 -0.0114416 -0.0107668 -0.74344 1.96448 5.51981 21 2 H 13.6929 22.3865 21.9561 -0.0276297 -0.00201714 0.0040012 -0.758356 -3.76953 2.86872 22 1 O 16.6023 1.98616 22.0927 0.00264302 0.00637003 -0.00524999 -1.71995 -5.92649 -1.83455 23 2 H 16.0867 2.61137 21.507 -0.015775 0.00191951 0.0059387 1.22171 -0.412369 0.733747 24 2 H 17.5408 1.91189 21.7561 -0.00247155 0.0187565 -0.0227275 0.0917782 2.74575 3.35376 25 1 O 1.18798 3.85212 0.218415 -0.00180215 0.00389039 0.00177161 -5.42358 -3.50725 2.23493 26 2 H 0.492268 3.44379 24.4634 -0.0192198 0.010893 0.0171549 2.62785 -1.28322 -0.149119 27 2 H 1.29489 4.81919 24.8238 -0.00254944 0.00478916 0.00450915 0.364281 -0.642676 -1.03162 28 1 O 6.28182 13.9895 3.77589 0.000825294 -0.00119032 -0.00560719 14.4516 -1.83283 6.30623 29 2 H 6.85235 13.8748 2.96285 -0.021513 -0.0268627 -0.0177789 -7.59916 -3.35562 -1.18529 30 2 H 5.981 14.9409 3.84039 0.0208893 0.00598229 -0.0151104 -6.07753 -3.19679 -7.91405 31 1 O 8.97263 1.0298 21.5284 0.00222333 -0.00741641 -0.00293912 -9.95202 3.41092 0.656634 32 2 H 9.01458 0.683619 20.5914 0.0131849 -0.0207015 0.00228485 4.33245 6.01347 -0.995928 33 2 H 8.07167 1.42969 21.696 0.00429544 0.00601291 -0.0229421 -0.6445 -2.21689 -2.9096 34 1 O 7.8357 8.84625 6.20093 -0.00410962 -0.00209598 -0.000253174 6.21186 -13.8592 7.88871 35 2 H 8.55977 9.49743 5.97428 -0.0012357 -0.00210167 0.00820012 -2.73688 1.93626 -0.389479 36 2 H 7.31849 9.18338 6.9874 -0.0117449 -0.00320852 -0.00460164 -1.35117 -1.70582 -0.584742 37 1 O 7.66596 8.95461 24.017 0.00299574 -0.000471106 0.00526549 -19.6108 17.3145 -3.83223 38 2 H 7.18803 8.73777 0.0323143 -0.00627096 0.0107054 0.00309984 1.63048 1.74951 0.876856 39 2 H 8.65322 8.90535 24.1673 0.00128125 -0.0201564 0.0109612 -1.993 -6.12251 -4.72858 40 1 O 17.1601 0.425328 15.5295 -0.00470351 -0.00278226 0.00306918 -2.91553 -0.436889 2.07923 41 2 H 17.4345 24.8004 14.6855 -0.00335819 -0.00183727 0.00280571 -0.133308 5.98488 -3.07316 42 2 H 17.9585 0.543161 16.1196 -0.00315735 0.00787513 -0.000879714 -0.0368178 -1.36803 -0.403677 43 1 O 19.9357 1.88096 2.98812 -0.000306311 -0.000618725 0.00310577 -14.0982 2.58638 10.6514 44 2 H 19.0666 2.13073 2.56164 -0.0110501 -0.00426406 0.0224542 1.83875 -0.766212 -2.48881 45 2 H 19.8705 0.955244 3.36026 0.0170515 -0.00698759 -0.00938138 1.01311 -3.31131 -11.0123 46 1 O 23.6506 1.00485 6.28753 -0.00542252 -0.0033103 0.00462661 -6.70955 3.20522 -5.47193 47 2 H 23.7412 0.489132 5.43575 -0.0229845 -0.0149627 0.0096101 1.11655 3.89222 -1.03887 48 2 H 22.9184 1.67912 6.19259 -0.0022376 0.000842928 0.00790034 -0.932885 -0.348542 1.07909 49 1 O 22.3349 8.94061 12.4071 0.00514337 0.00477686 0.000162202 -0.768729 -1.33133 0.271504 50 2 H 22.3316 7.96423 12.1918 0.00814492 0.00924731 -0.0209591 -1.2663 0.343939 3.60704 51 2 H 21.497 9.17615 12.8992 0.000661063 -0.00686283 -0.00156146 1.5783 2.55482 0.662945 52 1 O 2.55889 4.20871 22.1185 0.00179466 0.00308219 0.000279468 -4.60703 1.70078 -9.62167 53 2 H 1.69278 3.74055 22.2928 0.000175864 0.00715849 0.00409919 1.59622 -2.52087 1.00012 54 2 H 2.91392 3.93132 21.2259 0.00170338 -0.00641744 0.00302668 1.58737 -3.02516 1.42574 55 1 O 5.34879 9.3634 4.16812 0.00162408 0.00586581 0.00384479 -6.36578 5.18771 6.70601 56 2 H 6.17968 9.9122 4.25832 0.000721606 0.0100633 -0.0116438 1.03317 -2.83971 -0.890507 57 2 H 5.0247 9.40224 3.22305 -0.00435926 -0.012965 0.0049634 0.757352 -1.86306 0.977463 58 1 O 11.3502 10.3902 8.34708 0.00267263 -0.00266548 -0.00611617 4.6193 -0.92227 4.86771 59 2 H 11.0744 10.1553 9.27897 -0.0171662 -0.0294382 -0.0186004 0.0556188 -3.22913 -3.88276 60 2 H 10.6435 10.093 7.70537 0.0141534 0.0197202 -0.0293334 1.23816 6.10553 0.877927 61 1 O 6.35146 13.9818 20.2018 0.00216733 0.00511677 0.000184529 -1.11496 8.73012 7.14502 62 2 H 6.23858 14.2986 21.1434 -0.0141943 0.0163425 -0.00536823 2.61575 -2.41219 0.637333 63 2 H 6.80413 13.0903 20.2021 -0.0288115 -0.010824 0.0202032 -0.808951 4.58863 -6.16985 64 1 O 19.7591 24.0358 3.36752 -0.00184839 0.00697516 0.00104016 -1.52688 1.96023 0.00200668 65 2 H 19.6707 23.818 4.33935 -0.00939449 0.00388013 -0.000175282 1.43343 -0.122927 -0.126694 66 2 H 19.0274 23.5846 2.85696 -0.00549703 0.0188151 -0.0045023 -0.538504 0.676743 1.09451 67 1 O 20.8708 8.52184 0.106874 0.00153682 0.000943759 -0.00379551 3.73375 -1.02354 -7.63353 68 2 H 21.4305 8.75334 0.90239 0.00343844 -0.00128063 -0.00428239 -5.99195 2.88703 2.95579 69 2 H 19.9715 8.20871 0.411818 -0.00425464 0.0176337 -0.00326947 -2.2972 3.73119 -6.6729 70 1 O 4.54196 5.36932 2.73201 -0.00242609 0.00413057 -0.00357258 -11.0512 0.716545 -19.8496 71 2 H 3.92711 6.07859 2.38763 -0.00337897 -0.00175539 -0.0144576 -0.412656 0.0862639 -0.476135 72 2 H 4.66951 4.66912 2.02976 0.00455845 -0.00261144 0.00419147 -3.18614 -0.59328 -0.477047 73 1 O 24.0236 8.84375 2.67444 -0.00160446 -0.00029569 0.00635965 -6.38204 7.90012 -4.53223 74 2 H 24.4036 7.96228 2.95431 0.0231984 0.0121692 0.012556 -2.15004 0.687479 -4.43133 75 2 H 24.3641 9.56137 3.2817 -0.000381555 0.0175305 -0.0150811 -5.1275 -3.1063 3.45745 76 1 O 10.4826 14.2274 13.7764 0.00622481 0.00044907 -0.00177994 -5.30389 -3.12153 5.94874 77 2 H 9.85649 14.3098 13.0013 -0.00880971 -0.00425596 0.009652 0.953457 4.16407 1.0315 78 2 H 10.1109 14.7255 14.5596 0.0130221 -0.0088928 0.00758581 3.47192 1.18665 0.567089 79 1 O 17.1827 10.0506 6.13876 0.00153033 0.0015745 -0.000615812 11.3285 3.97676 0.545741 80 2 H 17.4011 10.2956 7.08322 0.00908559 -0.00104893 -0.00149928 -9.00239 -1.24401 2.44896 81 2 H 17.4803 9.11288 5.96038 -0.00799274 -0.00115887 -0.00298253 -3.04295 -1.32232 3.68264 82 1 O 9.94389 14.334 23.744 0.00429689 0.00634406 -0.00286596 -4.56469 -1.47913 0.47857 83 2 H 9.59206 14.5388 22.8308 0.0189911 0.0179857 -0.00606979 2.67759 3.85063 0.773768 84 2 H 10.1884 15.1865 24.2058 0.0141603 -0.000622481 0.00507372 4.00581 -3.39244 2.66077 85 1 O 9.84841 10.701 6.01225 0.00145979 -0.00014695 0.000502714 9.50254 1.79881 -5.53381 86 2 H 10.5687 10.1881 5.54549 -0.00312106 -0.0214396 0.0164787 0.774019 2.59158 1.0536 87 2 H 9.8133 11.6319 5.64907 0.0428761 0.00371978 0.00590518 -2.23704 -3.86867 1.5103 88 1 O 17.4637 2.36781 1.72795 0.000833526 -0.000443594 0.0013169 14.4677 -10.8479 5.51016 89 2 H 16.7013 2.98892 1.54698 -0.00577628 -0.00886345 -0.000643923 2.39215 1.21156 2.42129 90 2 H 17.1224 1.42991 1.78783 0.00802367 -0.00192119 0.0220513 -0.422994 0.894251 -2.71619 91 1 O 21.1779 9.24725 2.66551 0.000624616 -0.000294904 0.0072797 12.1864 3.8916 10.0615 92 2 H 22.1569 9.0698 2.76493 -0.00128921 -0.00964454 0.0110444 0.623442 1.77532 1.82185 93 2 H 20.6604 8.54015 3.14711 -0.00848657 -0.011631 -0.0188583 1.51141 0.60464 -2.60209 94 1 O 7.40898 11.6363 19.75 -0.00424927 0.00526137 0.00282622 10.547 -1.15411 -4.28041 95 2 H 6.95443 11.0593 20.4283 0.0124144 0.000768378 0.0104096 0.00866938 2.06664 -0.212138 96 2 H 6.98103 11.5007 18.8566 -0.00763313 -0.0104341 0.00665447 2.13252 -0.801157 -0.0816903 97 1 O 0.694863 17.1035 20.416 -9.78852e-06 -0.00233089 -0.000220684 15.2023 -1.92074 1.322 98 2 H 24.6065 17.3606 20.1335 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-0.00748549 0.00356864 0.00555696 -1.86697 7.08537 -7.21599 1478 2 H 9.97378 16.8025 21.561 0.000931887 -0.0094643 0.00924162 2.03277 -4.6 0.269208 1479 2 H 8.45282 16.3808 21.143 0.00491498 -0.00915798 -0.00655822 2.13545 -1.89488 -1.04043 1480 1 O 11.6146 9.27185 21.9778 -0.00314397 0.00059736 -0.00230684 -0.969628 2.36685 -3.25047 1481 2 H 10.9263 9.68132 21.3792 -0.00982557 -0.00024544 0.00453832 -0.342781 1.13537 1.23336 1482 2 H 11.8265 9.90384 22.7231 -0.00269378 -0.00254073 0.000442641 7.61973 2.5577 -4.55486 1483 1 O 10.1311 8.56144 24.0507 0.00228429 -0.00597077 -0.00858555 15.6081 -2.96878 9.21147 1484 2 H 10.612 8.47494 0.0873458 0.00109532 -0.0081605 -0.00796464 2.73277 1.84605 -0.248231 1485 2 H 10.7961 8.68645 23.3145 0.00420213 -0.0195412 -0.00936113 -1.00971 -3.23093 -1.0627 1486 1 O 20.9374 21.9885 21.6993 -0.00111344 -0.00531041 -0.00393616 -7.95687 -21.9902 -14.3497 1487 2 H 20.5269 21.1745 22.11 0.0167876 -0.0134919 -0.00183473 -3.34121 2.58257 1.71709 1488 2 H 20.496 22.1781 20.8225 -0.00896419 -0.0141662 -0.00207769 -1.22446 -1.38625 -0.099309 1489 1 O 4.18629 21.5019 18.9267 -0.00257697 -0.00384859 0.000917288 -23.0276 1.07378 2.6113 1490 2 H 3.96918 20.6277 18.4926 -0.0108168 -0.00303378 0.00300576 5.41845 -1.10354 -0.402574 1491 2 H 4.28723 21.3684 19.9125 0.0106267 -0.00503717 -0.000446645 2.39034 -0.714224 -0.811785 1492 1 O 1.96973 24.6665 0.460192 0.00181706 -0.000885501 0.00345569 -0.119859 6.8499 -8.4985 1493 2 H 2.66647 0.267974 1.02865 0.00283234 0.00283347 -0.000355033 -3.31921 -3.41634 6.2734 1494 2 H 1.06518 0.162305 0.727795 -0.000161145 -0.0210694 0.0223781 0.23949 -1.77098 -4.05739 1495 1 O 12.2015 16.6112 15.6612 -0.00295775 0.00237585 0.00121137 5.41775 -2.0549 14.0304 1496 2 H 12.1055 17.1127 14.8016 -0.0125887 0.00590114 0.00415705 -1.96006 -6.81246 -2.3841 1497 2 H 12.6621 17.1892 16.3346 -0.0228573 0.0106789 0.00791511 -1.85822 4.26783 -3.27689 1498 1 O 3.81634 16.8028 18.696 0.00153529 0.00343876 0.00158731 2.91557 4.32421 -2.63362 1499 2 H 3.45384 17.6816 19.006 0.00319065 0.00129665 0.0101196 -3.26313 -0.733403 -2.10522 1500 2 H 4.38044 16.9433 17.8825 -0.0213254 0.00651266 -0.0139338 -0.240377 0.91623 1.99103 1501 1 O 10.846 4.53665 16.0596 0.000663983 0.00626795 9.10167e-05 10.4487 14.7077 6.45126 1502 2 H 10.3363 4.05025 16.769 -0.0148522 0.0194813 -0.00180261 -6.42195 -1.55306 -7.87899 1503 2 H 10.3244 5.33662 15.7635 0.0268912 0.0253503 0.00487286 2.79147 -3.21007 -5.62607 1504 1 O 9.5784 18.5702 19.2332 -0.00279165 0.000460924 0.00445312 0.483239 8.10051 1.08078 1505 2 H 10.5377 18.3261 19.0924 0.000519778 0.0155226 -0.000307207 -1.25742 -2.60276 1.4475 1506 2 H 9.00018 17.7803 19.0297 0.00871156 -0.00948218 0.00959688 -1.37654 0.943385 5.65274 1507 1 O 17.9942 8.50987 0.149703 -0.00254489 -2.85204e-05 -0.00148515 5.79582 5.45049 -5.10784 1508 2 H 17.0375 8.23441 0.242063 0.00123913 -0.00936026 0.0113991 3.02344 -5.98992 0.853946 1509 2 H 18.0938 9.10648 24.1892 -0.0202433 0.00650793 0.00101653 -4.27286 -1.8295 -1.37983 1510 1 O 20.0641 14.0897 23.8827 0.00293962 -0.0064867 -0.00614456 0.707359 -3.76489 4.34786 1511 2 H 20.5973 13.4471 24.4328 0.00624531 0.00999281 0.0101806 2.35604 2.39061 -1.37859 1512 2 H 20.6763 14.5978 23.2771 0.00381016 0.00129183 0.000994447 -4.53693 0.934431 -2.85457 1513 1 O 23.1891 23.8987 15.2659 -0.00477499 0.00709377 -0.00306752 -1.90676 7.72589 7.00729 1514 2 H 23.3894 0.030012 15.4224 -0.0262973 0.01038 0.00538488 5.32519 -1.64915 -2.01692 1515 2 H 23.0042 23.4509 16.1405 0.00275694 -0.00418338 -0.00706148 0.616752 3.61183 1.59889 1516 1 O 11.9296 21.235 20.9095 -0.00414186 0.00186939 0.00294883 8.48049 -0.745738 2.20314 1517 2 H 12.3277 20.3509 20.6656 -0.00951557 0.00237284 -0.00831886 4.622 1.93538 1.34129 1518 2 H 12.3379 21.9517 20.3444 0.00332921 0.00723903 0.0148301 -7.42491 -0.442825 -5.06179 1519 1 O 24.125 0.500129 3.49283 0.0046207 0.00107869 -0.00392064 -14.6296 -21.4849 9.18212 1520 2 H 23.3203 0.9678 3.1276 0.00326956 -0.00457552 -0.0086156 4.12723 2.28065 -5.39174 1521 2 H 24.0462 24.3539 3.32149 0.00571177 -0.00135182 0.00851133 -2.06411 -0.0328295 -3.94011 1522 1 O 11.2196 16.6968 0.57491 8.84036e-05 -0.00725667 0.00236343 1.83411 1.03676 6.52873 1523 2 H 10.7666 17.1575 1.33793 -0.00282737 -0.00368388 -0.0013273 -3.81926 2.30814 -3.44762 1524 2 H 11.9876 17.2533 0.258247 -0.0208808 0.0085755 -0.021051 -4.95708 -0.278979 -2.9318 1525 1 O 1.86689 22.9164 18.3089 -0.00660023 0.00681426 0.00271959 0.98498 -6.91871 -0.195936 1526 2 H 2.00588 23.7676 18.8145 0.00359655 0.0110511 -0.00691746 -1.15133 1.46454 -3.98631 1527 2 H 2.63109 22.2959 18.4843 0.00130569 0.0114702 -0.0144115 1.27655 2.14 -1.61796 1528 1 O 19.6552 16.0035 1.14078 0.00540934 -0.00672627 -0.00126957 1.04544 7.20132 -6.95159 1529 2 H 20.0417 15.7032 2.01263 0.0075416 0.028513 0.010131 -1.60399 -1.52027 -4.22994 1530 2 H 19.8708 15.3322 0.431796 0.0167954 -0.0280165 0.0221114 -6.01223 1.21207 0.897014 1531 1 O 19.9443 1.04511 22.0054 0.00147328 0.00566113 0.000925705 -0.0640289 3.34215 -7.1146 1532 2 H 20.5574 0.298801 22.264 0.0114941 0.0116586 -0.00491393 0.539929 2.00309 1.68599 1533 2 H 20.0386 1.23006 21.0273 -0.00494648 0.0110103 0.00115427 -0.0730961 -2.4899 -0.750995 1534 1 O 17.8522 16.9676 20.5102 -0.00175365 0.00170329 -0.00252275 -7.59269 -9.45668 5.08596 1535 2 H 18.0051 16.3158 21.2529 -0.00264641 -0.00472173 -0.00776229 2.18907 0.565139 0.508578 1536 2 H 17.384 16.5088 19.7553 -0.014471 0.0118209 -0.0010249 5.81965 -3.77385 -0.743183 ITEM: TIMESTEP 50084 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.000984259 24.8334 0.000984259 24.8334 0.000984259 24.8334 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3176 23.0736 21.013 0.00310983 0.00207706 0.00316661 -3.40956 14.1746 -2.50822 2 2 H 18.2618 23.3546 20.842 0.00481011 -0.00386863 0.00198008 -0.831302 -0.492974 -5.00874 3 2 H 17.2073 22.847 21.9806 -0.00260483 0.0237162 0.00772886 4.66269 2.11052 -0.664276 4 1 O 2.25048 19.1486 19.3652 0.00144419 -0.00162417 8.23394e-05 9.83401 -6.33834 15.6584 5 2 H 2.2595 19.6116 18.479 0.0100708 0.00404337 0.00295222 -5.75439 -5.24591 -1.24077 6 2 H 2.16736 19.8271 20.0949 -0.00278541 -0.00592371 0.00379213 -4.67946 2.67443 -2.70839 7 1 O 4.23279 2.97456 1.04848 0.00122648 -0.0028206 0.00373863 1.95777 2.83071 2.98649 8 2 H 3.83168 2.40623 1.76671 0.00561877 -0.0269804 -0.0127996 2.6345 -5.21998 -5.69263 9 2 H 3.51599 3.26716 0.415768 0.00294562 -0.0108911 -0.00216887 1.37755 2.57188 0.337178 10 1 O 6.78955 23.0435 24.6775 -0.000888796 0.00230808 -0.0076456 -7.69613 3.31644 -8.84307 11 2 H 6.7277 22.0808 0.108138 -0.0252724 -0.000240459 -0.0220034 4.41958 3.61713 5.48028 12 2 H 7.62918 23.1931 24.1556 -0.0010052 -0.0127755 -0.0124318 -2.69358 1.90287 -2.38229 13 1 O 7.47422 2.59721 4.37222 -0.00268806 -0.00319657 -0.000382842 8.33983 -9.06305 0.921075 14 2 H 8.43532 2.3216 4.37996 -0.00329025 -0.00586471 -0.00308618 0.0534706 -2.09618 -6.56707 15 2 H 6.97711 2.09256 5.07788 -0.0031123 -0.00532205 -0.00200291 3.86494 -2.14362 1.19631 16 1 O 17.7853 15.0327 22.7134 0.00812005 0.000524094 -0.00673829 1.25737 4.21314 -4.74766 17 2 H 18.675 14.7225 23.0481 0.00806949 0.00761195 0.000376859 -1.88523 -0.977738 2.90868 18 2 H 17.4249 14.3677 22.0595 0.00831729 -0.0135777 0.0072774 0.71059 0.821339 0.311614 19 1 O 14.1155 22.4849 22.8461 -0.00122133 -0.00428436 -0.00812354 8.7717 -0.902579 -7.7698 20 2 H 14.5021 21.6067 23.1271 -0.0148469 -0.0105526 -0.00846241 0.0251918 2.32905 5.59186 21 2 H 13.6649 22.3824 21.9594 -0.0278991 -0.00356021 0.00520781 -0.515254 -3.66303 2.94109 22 1 O 16.6043 1.99382 22.0861 0.00258596 0.00621245 -0.00529933 -2.68022 -6.21364 -1.86509 23 2 H 16.0707 2.61449 21.5119 -0.0152297 0.00180932 0.00624764 1.41927 -0.120215 0.749472 24 2 H 17.5377 1.9326 21.7328 -0.00242053 0.0198809 -0.0213017 0.156174 2.65481 3.53568 25 1 O 1.18758 3.85709 0.221816 -0.00194319 0.00380265 0.00183517 -5.3367 -3.25755 2.60048 26 2 H 0.475158 3.45559 24.4789 -0.0180565 0.0103144 0.016973 2.99359 -1.51431 -0.742487 27 2 H 1.29388 4.82484 24.8264 -0.00242588 0.00452522 0.00406056 0.233246 -0.633179 -1.13367 28 1 O 6.28364 13.9881 3.7715 0.00121165 -0.00124923 -0.00546389 15.0826 -2.65533 4.73058 29 2 H 6.82999 13.8471 2.94607 -0.0246793 -0.0281805 -0.0180913 -7.63669 -2.97003 -0.30413 30 2 H 6.00147 14.9459 3.82476 0.0182984 0.00465091 -0.0182093 -6.42364 -3.22299 -7.00281 31 1 O 8.97517 1.02392 21.5243 0.00197407 -0.00730839 -0.00292694 -9.14055 4.95343 0.315733 32 2 H 9.02911 0.665704 20.5924 0.0148921 -0.0182482 0.00187354 3.88122 5.82462 -0.987757 33 2 H 8.0764 1.43669 21.6712 0.00400507 0.00493 -0.023933 -0.758263 -3.00579 -1.84434 34 1 O 7.83227 8.84444 6.20159 -0.00394874 -0.00245772 -4.25014e-05 6.14914 -13.7748 8.22538 35 2 H 8.55848 9.49612 5.98324 -0.00241532 -0.00125773 0.00798607 -2.94534 2.13162 -0.64905 36 2 H 7.30713 9.18024 6.98339 -0.0122472 -0.00396591 -0.00479404 -1.05869 -1.94037 -0.338125 37 1 O 7.66933 8.95482 24.0206 0.00247347 -3.8173e-05 0.00515575 -20.3708 15.7994 -4.63353 38 2 H 7.18278 8.74933 0.0372211 -0.00545433 0.0114113 0.00355478 2.30952 1.64219 1.31226 39 2 H 8.65458 8.88439 24.1757 0.000400947 -0.0224503 0.00889229 -2.24937 -4.91121 -5.24882 40 1 O 17.1547 0.424113 15.5321 -0.00477669 -0.00279176 0.00311594 -2.61449 -0.250583 1.45385 41 2 H 17.4304 24.7982 14.6874 -0.00343981 0.000659656 0.0015201 -0.256956 6.0467 -3.1233 42 2 H 17.9546 0.552311 16.1181 -0.00317857 0.00730983 -0.00103205 -0.0625976 -1.36248 -0.329485 43 1 O 19.9342 1.88176 2.9926 -0.000657779 -0.000557017 0.00339884 -12.7749 2.14126 11.7168 44 2 H 19.055 2.12766 2.58487 -0.0102297 -0.00455109 0.0212366 2.12352 -0.612926 -3.39712 45 2 H 19.8867 0.949073 3.34978 0.017339 -0.00821784 -0.0139632 0.357015 -2.60975 -11.0541 46 1 O 23.6436 1.00308 6.29289 -0.00559876 -0.00322832 0.00449491 -6.69121 3.11038 -4.6646 47 2 H 23.717 0.476542 5.44606 -0.0224508 -0.0133556 0.00914828 1.4749 3.86374 -1.19461 48 2 H 22.9146 1.6813 6.20153 -0.00260746 0.000708406 0.00831919 -0.847073 -0.300321 0.931947 49 1 O 22.3387 8.94583 12.4073 0.00512087 0.0047417 0.000166647 -1.02384 -1.42442 0.0661046 50 2 H 22.3382 7.97414 12.1716 0.00754653 0.00932867 -0.0194129 -1.62388 0.0398933 3.86118 51 2 H 21.4968 9.17024 12.8977 0.0013595 -0.00575798 -0.00118377 1.78614 2.77436 1.15811 52 1 O 2.56191 4.2129 22.1174 0.00166855 0.00312022 2.95309e-05 -5.06188 1.16404 -9.49546 53 2 H 1.69469 3.74833 22.2958 0.000831131 0.0060899 0.00448144 1.56064 -2.63384 0.837897 54 2 H 2.9172 3.92539 21.2281 0.00235882 -0.00757512 0.0036138 1.56902 -2.54677 1.40029 55 1 O 5.35126 9.36973 4.17313 0.00146218 0.00599548 0.00401464 -6.0376 4.64659 6.22887 56 2 H 6.18144 9.922 4.24756 0.00113326 0.00889107 -0.0119303 0.949512 -2.81708 -0.479523 57 2 H 5.02147 9.38928 3.22942 -0.00403444 -0.0136554 0.00538611 0.811443 -1.45166 1.05476 58 1 O 11.3531 10.3878 8.34156 0.00278941 -0.00269844 -0.00599353 4.2741 -1.56051 4.59721 59 2 H 11.0574 10.1255 9.25998 -0.0171189 -0.0305994 -0.0202487 0.187674 -2.33965 -4.04233 60 2 H 10.6581 10.1143 7.67684 0.0146207 0.0222716 -0.0288095 1.00084 6.16945 1.67183 61 1 O 6.35441 13.9868 20.2011 0.00211847 0.00536072 0.000369608 -2.65229 9.85346 7.00579 62 2 H 6.22574 14.3142 21.137 -0.0130515 0.0152859 -0.00501855 2.90281 -2.69269 1.05216 63 2 H 6.77589 13.0804 20.22 -0.02882 -0.00886888 0.0175389 0.793322 4.84056 -6.68416 64 1 O 19.7563 24.0412 3.36975 -0.00188706 0.00702584 0.0010359 -1.40417 1.81726 -0.3421 65 2 H 19.6606 23.8203 4.34021 -0.00879501 0.00382706 -0.000226351 1.46317 -0.136178 -0.1192 66 2 H 19.0209 23.6021 2.85393 -0.00566279 0.0190075 -0.00405619 -0.255257 0.233495 1.05877 67 1 O 20.8712 8.52328 0.104594 0.00162629 0.000928497 -0.00397981 3.08662 -0.156802 -6.40733 68 2 H 21.4315 8.75314 0.900232 0.000990969 -9.03336e-05 -0.00306281 -5.80279 2.84886 2.9238 69 2 H 19.9658 8.22767 0.408739 -0.00513933 0.0191028 -0.00605644 -1.96138 3.33113 -6.7516 70 1 O 4.54042 5.37439 2.72944 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1.94799 10.5621 1460 2 H 20.4198 13.6969 17.5265 0.0141475 -0.0144413 0.00435935 -1.67198 6.16104 1.0043 1461 2 H 21.6869 14.3823 16.7579 -0.0025014 0.00727811 -0.00422987 -1.31674 2.27149 0.855043 1462 1 O 13.9106 8.75507 1.59931 -0.00141124 0.00475568 -0.00802235 11.8336 3.50846 -6.56418 1463 2 H 14.2582 9.25399 2.39299 0.00277214 -0.00976322 -0.000539753 -2.50001 2.00938 -1.0363 1464 2 H 14.6737 8.33156 1.11141 -0.0102106 -0.0389288 0.0160045 -6.63895 -4.05996 4.51949 1465 1 O 23.6995 9.04552 20.2412 0.00715022 0.00147156 0.00805537 -9.52274 -5.61484 -0.533528 1466 2 H 22.7425 9.11225 20.5229 -0.00422662 -0.0067322 -0.0280018 4.39701 2.88247 3.20098 1467 2 H 23.9506 8.08307 20.1396 0.00803828 0.00457825 -0.0207 3.18852 2.47159 2.88664 1468 1 O 3.57921 0.602649 2.43112 -0.00349218 0.00617432 0.00414651 1.82261 4.26579 -1.2096 1469 2 H 3.04483 0.533401 3.27336 -0.00345128 0.00632215 0.0043514 -2.41162 -1.52557 -1.88077 1470 2 H 4.31106 24.7539 2.44381 -0.00890979 6.06885e-05 0.000168325 2.56063 3.30542 2.54658 1471 1 O 21.5905 23.3753 13.2308 0.00152105 0.00424731 0.00610426 -10.6875 3.66982 -11.0921 1472 2 H 21.9881 23.8413 12.4406 -0.0199691 0.0136796 0.00063641 4.11232 -3.50424 1.33782 1473 2 H 22.0641 23.6657 14.0621 0.0141096 0.00608379 -0.00154623 2.01978 -6.06021 -0.73263 1474 1 O 10.9047 17.2609 4.91882 -0.000577869 -0.00148282 0.00689385 -4.96147 -2.19864 -1.02056 1475 2 H 11.2649 16.3423 5.08054 -0.0214489 -0.0109293 0.000599771 -0.979439 1.27334 0.761266 1476 2 H 9.95493 17.1973 4.61277 0.0058828 0.0210448 -0.0182364 3.33563 0.235663 -2.02553 1477 1 O 9.12697 16.3627 21.8788 -0.0075205 0.00374674 0.00535239 -0.705544 6.48426 -8.50555 1478 2 H 9.97546 16.7915 21.5691 0.00170353 -0.0112833 0.00941942 1.68411 -4.15529 0.579267 1479 2 H 8.45869 16.3707 21.1351 0.00572654 -0.00985874 -0.00687383 1.77022 -1.47323 -0.474374 1480 1 O 11.6115 9.27289 21.9742 -0.00316716 0.000656111 -0.00238507 -0.759115 2.11756 -2.69987 1481 2 H 10.9166 9.68167 21.3828 -0.00989459 0.000244185 0.00500007 0.0189367 1.22382 0.987302 1482 2 H 11.8255 9.90216 22.7212 0.000455342 -0.00141858 -0.00149202 7.55485 2.85092 -4.76658 1483 1 O 10.1339 8.55594 24.0407 0.00269015 -0.00606539 -0.00833728 15.3967 -4.18342 9.89453 1484 2 H 10.6139 8.46768 0.080947 0.00227433 -0.00733155 -0.0080749 2.94662 2.15497 -0.275967 1485 2 H 10.8003 8.66672 23.3035 0.00372337 -0.0207502 -0.00979103 -1.30063 -2.57668 -1.00022 1486 1 O 20.9351 21.9816 21.694 -0.00130857 -0.00587642 -0.00429142 -6.94981 -21.2188 -12.7619 1487 2 H 20.5419 21.1604 22.1072 0.0152247 -0.0123898 -0.00112607 -4.2033 2.7391 1.69881 1488 2 H 20.4857 22.1624 20.8193 -0.00938402 -0.0146556 -0.00211727 -0.790326 -0.959187 -0.0895633 1489 1 O 4.1845 21.4968 18.9268 -0.00317263 -0.00381776 0.000983713 -22.4871 1.33843 2.45545 1490 2 H 3.96059 20.6234 18.4947 -0.00858207 -0.00350882 0.00281917 5.35781 -1.18249 -0.499074 1491 2 H 4.29942 21.362 19.9109 0.0115591 -0.00527424 -0.000805193 2.0926 -0.423492 -0.915275 1492 1 O 1.97291 24.6641 0.465106 0.00181258 -0.000703784 0.00324263 -0.248114 7.05882 -7.84264 1493 2 H 2.6699 0.271693 1.03109 0.00150584 0.00138664 0.00224827 -3.0743 -3.55685 6.26941 1494 2 H 1.06655 0.142475 0.750865 -9.84656e-05 -0.021724 0.0205596 0.0626349 -1.36437 -4.72417 1495 1 O 12.1986 16.613 15.6622 -0.00282381 0.002332 0.00158574 4.86691 -1.33186 14.5813 1496 2 H 12.0926 17.1165 14.805 -0.0132513 0.00300716 0.00311043 -1.22117 -7.1357 -2.66209 1497 2 H 12.6388 17.2001 16.3414 -0.0234375 0.0123814 0.00645298 -0.917146 3.92503 -3.77453 1498 1 O 3.81904 16.8057 18.6968 0.0016062 0.00355216 0.00153051 2.48545 4.2997 -1.73209 1499 2 H 3.45753 17.682 19.0148 0.00178845 0.00100698 0.00920172 -3.49538 -0.663303 -2.32613 1500 2 H 4.36011 16.9494 17.8683 -0.0213551 0.00680164 -0.0130795 0.115852 0.470309 2.13723 1501 1 O 10.847 4.54414 16.0593 0.000947729 0.00664418 0.000268025 11.2406 13.9759 7.08364 1502 2 H 10.3204 4.07051 16.765 -0.0174072 0.0188432 -0.00508334 -5.8751 -1.53858 -7.92569 1503 2 H 10.3521 5.36224 15.7668 0.0277611 0.0238754 0.00255939 1.37562 -3.91844 -5.52438 1504 1 O 9.57599 18.57 19.2368 -0.0027778 0.000674736 0.00448487 0.615028 8.24369 1.28467 1505 2 H 10.5382 18.3403 19.0915 1.62283e-05 0.0143871 0.000265998 -1.1691 -2.88157 1.31443 1506 2 H 9.00906 17.7703 19.0396 0.00809863 -0.00903009 0.0118752 -1.58419 1.24313 5.31555 1507 1 O 17.991 8.51043 0.14976 -0.00239734 0.000108124 -0.00161919 5.52346 4.99934 -5.12121 1508 2 H 17.0387 8.22435 0.255237 0.00250971 -0.0117309 0.0117157 3.09702 -5.42314 0.661308 1509 2 H 18.072 9.11304 24.1884 -0.0219629 0.00572653 0.000491963 -3.99415 -1.94097 -1.14837 1510 1 O 20.0661 14.0829 23.8751 0.0029607 -0.0065796 -0.00602216 0.863447 -3.24831 5.09909 1511 2 H 20.603 13.4575 24.4411 0.00721285 0.0108473 0.00944913 2.29999 1.71728 -2.15446 1512 2 H 20.6781 14.599 23.2761 0.00193214 0.00158104 -0.000281019 -4.5146 0.457799 -3.2914 1513 1 O 23.1828 23.9044 15.2625 -0.00482346 0.00730532 -0.00288037 -1.73269 8.35205 7.34783 1514 2 H 23.3628 0.0416752 15.427 -0.02398 0.00976564 0.00460061 5.86284 -1.32004 -1.76638 1515 2 H 23.0057 23.446 16.1333 0.00301194 -0.00271886 -0.00639607 0.609385 3.44781 1.61328 1516 1 O 11.9257 21.2357 20.9114 -0.00392339 0.00184176 0.00301195 8.28449 -1.39359 2.58185 1517 2 H 12.3191 20.3526 20.6564 -0.0075631 0.00314805 -0.00770309 4.79322 1.79742 1.63276 1518 2 H 12.3397 21.9576 20.3571 0.000211829 0.00711507 0.0126824 -7.59729 -0.160816 -5.29847 1519 1 O 24.1279 0.50249 3.4902 0.00422944 0.000518874 -0.00368859 -15.3556 -21.3407 8.61789 1520 2 H 23.323 0.965199 3.11909 0.00495424 -0.00362953 -0.0107949 3.98651 2.28109 -5.10056 1521 2 H 24.05 24.351 3.33037 0.00484148 -0.00138059 0.00675629 -2.13397 -0.104567 -4.52303 1522 1 O 11.2199 16.689 0.578913 0.000119455 -0.00720955 0.00252703 0.539236 2.66828 5.94918 1523 2 H 10.7632 17.1537 1.33734 -0.00432988 -0.00282453 -0.00266504 -3.41721 1.83544 -2.99634 1524 2 H 11.9658 17.2612 0.238182 -0.0228294 0.0081886 -0.0221745 -4.41278 -1.59267 -2.46249 1525 1 O 1.86168 22.9217 18.3108 -0.00655677 0.00663784 0.0027093 2.43121 -6.66844 -0.628886 1526 2 H 2.0106 23.7775 18.806 0.0030908 0.0116273 -0.00854843 -1.28853 1.30155 -3.86546 1527 2 H 2.63395 22.3066 18.4688 0.00171021 0.0122587 -0.014977 0.671264 1.64875 -1.09343 1528 1 O 19.6597 15.9964 1.1409 0.0054359 -0.00651953 -0.00145156 0.909741 8.70319 -6.94764 1529 2 H 20.048 15.7309 2.02325 0.00686771 0.0275559 0.00836621 -1.64945 -3.11608 -4.28167 1530 2 H 19.8854 15.3041 0.455666 0.0141964 -0.0273966 0.0222988 -6.52439 1.79962 -0.0135226 1531 1 O 19.9448 1.0523 22.005 0.00148586 0.0057507 0.000735767 1.00479 3.42799 -7.42337 1532 2 H 20.5679 0.312465 22.2582 0.011606 0.0123955 -0.00419726 -0.0110655 1.53659 1.77122 1533 2 H 20.0326 1.24202 21.0272 -0.00500747 0.00985075 0.000802288 -0.216374 -3.10622 -0.94584 1534 1 O 17.8497 16.9686 20.5067 -0.00195247 0.00145465 -0.00238582 -7.58628 -9.58083 5.42089 1535 2 H 18.0022 16.3107 21.244 -0.00173244 -0.00446024 -0.00751604 2.21672 0.698861 0.684726 1536 2 H 17.3701 16.5193 19.7531 -0.0120562 0.010163 -0.0013608 5.82738 -4.22422 -0.874267 ITEM: TIMESTEP 50085 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.0023709 24.832 0.0023709 24.832 0.0023709 24.832 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3201 23.0747 21.0151 0.0030195 0.00245754 0.00309269 -3.53729 14.8957 -3.18436 2 2 H 18.2658 23.3494 20.842 0.00446641 -0.00410461 -8.82808e-05 -0.828368 -0.640948 -4.95812 3 2 H 17.2051 22.87 21.9871 -0.000610962 0.0243846 0.0074098 4.94572 1.09105 -0.878991 4 1 O 2.25318 19.1461 19.3647 0.00170109 -0.00178758 0.000503079 9.79348 -6.13771 16.5157 5 2 H 2.26951 19.6137 18.481 0.00757769 0.001824 0.00237049 -6.26509 -5.45011 -1.56427 6 2 H 2.16475 19.8209 20.0973 -0.00468022 -0.00475715 0.00262986 -4.44751 2.95065 -2.89433 7 1 O 4.23495 2.97283 1.05353 0.0012739 -0.0027616 0.00382178 1.65283 1.71672 3.32549 8 2 H 3.83881 2.37928 1.75392 0.00678883 -0.0289771 -0.0151752 2.9984 -4.37902 -5.74266 9 2 H 3.52022 3.25783 0.415009 0.0035039 -0.0097751 -0.00200071 1.30993 2.81365 0.474697 10 1 O 6.78919 23.0446 24.6684 -0.00109997 0.00240325 -0.00788197 -8.44162 3.93293 -9.13727 11 2 H 6.70398 22.0803 0.0886461 -0.023397 0.00114027 -0.0197127 4.63586 3.03537 5.57341 12 2 H 7.62815 23.1795 24.1414 -0.0020908 -0.0119606 -0.0133715 -2.53599 2.03313 -2.13547 13 1 O 7.47219 2.59499 4.37275 -0.00246328 -0.00343223 -0.000360663 8.88349 -8.91859 0.779764 14 2 H 8.43249 2.31643 4.37641 -0.00328042 -0.00672644 -0.00575026 -0.00354876 -2.05103 -6.26597 15 2 H 6.97541 2.08795 5.07694 -0.00154867 -0.00617 -0.00151587 3.67102 -1.93757 1.15182 16 1 O 17.7929 15.033 22.7055 0.00815329 0.000636466 -0.00685871 1.1837 4.3738 -4.37771 17 2 H 18.682 14.7296 23.0479 0.0072664 0.00717193 0.00157759 -1.99033 -1.14822 2.87611 18 2 H 17.4328 14.3541 22.0657 0.00856595 -0.0131598 0.00735651 0.480918 1.20257 0.0638521 19 1 O 14.1142 22.4795 22.8367 -0.00100719 -0.00430865 -0.00832696 7.61954 -0.901097 -7.68513 20 2 H 14.487 21.5956 23.1186 -0.0146689 -0.00951602 -0.00615222 0.844303 2.67323 5.54518 21 2 H 13.6368 22.3769 21.9642 -0.0280598 -0.00505496 0.00644146 -0.236986 -3.53584 2.99847 22 1 O 16.6064 2.00111 22.0797 0.00250557 0.00604789 -0.00534907 -3.49989 -6.44778 -1.87267 23 2 H 16.0553 2.61737 21.5173 -0.014612 0.00181713 0.00656396 1.56857 0.15645 0.769627 24 2 H 17.5348 1.9542 21.7112 -0.0023483 0.0209605 -0.0198115 0.193727 2.5312 3.66089 25 1 O 1.18682 3.86181 0.225048 -0.00208053 0.00372144 0.00190722 -5.14191 -2.99999 2.88686 26 2 H 0.459056 3.46659 24.4944 -0.0167602 0.00964291 0.01655 3.26625 -1.72885 -1.30883 27 2 H 1.29274 4.83009 24.8289 -0.00236046 0.00426691 0.00357472 0.0838668 -0.614941 -1.21025 28 1 O 6.28573 13.9867 3.76707 0.00161065 -0.00132887 -0.00536555 15.4144 -3.41938 2.85758 29 2 H 6.80435 13.8181 2.92897 -0.027818 -0.0293244 -0.0180141 -7.46627 -2.51914 0.690257 30 2 H 6.01916 14.9496 3.80605 0.0155864 0.0033004 -0.0208827 -6.65721 -3.28735 -5.86356 31 1 O 8.97741 1.01795 21.5204 0.0017478 -0.00716078 -0.00292478 -8.18748 6.42535 -0.114013 32 2 H 9.04518 0.649977 20.5931 0.0163937 -0.0158793 0.00147634 3.34141 5.60273 -0.927426 33 2 H 8.08073 1.44222 21.6458 0.00364859 0.00352997 -0.0244736 -0.962394 -3.74337 -0.74124 34 1 O 7.82891 8.8422 6.20235 -0.00379005 -0.00281634 0.000175368 6.03518 -13.6194 8.43622 35 2 H 8.55588 9.49563 5.99181 -0.00366935 -0.000348743 0.0076707 -3.09464 2.24883 -0.876659 36 2 H 7.29524 9.17623 6.97913 -0.0126277 -0.00481854 -0.00488336 -0.764913 -2.16449 -0.0884717 37 1 O 7.67206 8.95538 24.0244 0.00193349 0.000351217 0.00502518 -20.9533 13.9788 -5.41597 38 2 H 7.17839 8.76149 0.0424308 -0.00436273 0.0120795 0.00418917 2.95401 1.56805 1.74145 39 2 H 8.65493 8.86131 24.1822 -0.000571464 -0.0241974 0.00662914 -2.43598 -3.48889 -5.66194 40 1 O 17.1493 0.422657 15.5349 -0.00484211 -0.00279645 0.00314441 -2.32872 -0.0727801 0.683811 41 2 H 17.4264 24.7987 14.688 -0.00357096 0.00317352 0.000230858 -0.37221 6.0645 -3.0894 42 2 H 17.9508 0.560663 16.1166 -0.00321417 0.00675435 -0.00115183 -0.10642 -1.31952 -0.246821 43 1 O 19.9326 1.88241 2.99721 -0.000974179 -0.000510966 0.00371777 -11.4129 1.38731 12.63 44 2 H 19.0445 2.12413 2.6065 -0.00929856 -0.00474408 0.0196546 2.37069 -0.313345 -4.24185 45 2 H 19.9033 0.941594 3.33454 0.0173618 -0.00911643 -0.0185068 -0.26034 -1.71321 -10.8259 46 1 O 23.6367 1.00116 6.298 -0.00577323 -0.00314986 0.00438376 -6.5815 2.92966 -3.89063 47 2 H 23.6936 0.465321 5.45574 -0.0217841 -0.0117634 0.00862059 1.7549 3.8177 -1.35498 48 2 H 22.9107 1.68314 6.21074 -0.00293491 0.000598913 0.00868087 -0.728516 -0.227769 0.804092 49 1 O 22.3427 8.95094 12.4075 0.00509217 0.00470368 0.000167518 -1.2349 -1.54218 -0.00151562 50 2 H 22.3443 7.98397 12.153 0.00680287 0.00928912 -0.0177857 -1.96498 -0.237783 3.99361 51 2 H 21.4975 9.16542 12.8967 0.00213448 -0.00457624 -0.000610811 1.94659 2.92373 1.60333 52 1 O 2.56462 4.21695 22.1162 0.00153092 0.00314275 -0.00021638 -5.48376 0.52048 -9.31037 53 2 H 1.69704 3.75484 22.2994 0.00147131 0.00497941 0.00479663 1.52308 -2.72122 0.677171 54 2 H 2.92095 3.91823 21.231 0.00300292 -0.00851759 0.00418197 1.53237 -1.98809 1.33432 55 1 O 5.35343 9.37613 4.17815 0.00130963 0.00610937 0.00417161 -5.64623 3.98764 5.72502 56 2 H 6.18347 9.93058 4.23644 0.00150373 0.00774142 -0.0120404 0.834512 -2.72883 -0.0414354 57 2 H 5.01843 9.37566 3.23605 -0.0036914 -0.0141676 0.00583574 0.844494 -1.00551 1.10728 58 1 O 11.3561 10.3853 8.33608 0.0028967 -0.00274626 -0.00588003 3.89607 -2.06274 4.15688 59 2 H 11.0405 10.0947 9.23924 -0.0170089 -0.031386 -0.0219429 0.355594 -1.42582 -4.10431 60 2 H 10.6731 10.1381 7.6489 0.0149838 0.0248226 -0.0279505 0.737227 6.10346 2.48979 61 1 O 6.35717 13.9922 20.2007 0.00203094 0.00563597 0.000548894 -4.06759 11.1294 6.70008 62 2 H 6.21398 14.3287 21.1313 -0.0118057 0.0141112 -0.0044959 3.1093 -2.97905 1.46989 63 2 H 6.74786 13.0724 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-0.00228822 -7.86082 2.6673 5.74096 1442 2 H 0.608223 22.2288 23.0471 -0.00229347 0.00424197 -0.0105207 0.553506 -2.29026 1.96386 1443 2 H 23.9904 22.1421 23.7977 -0.00452443 0.0129458 -0.0133947 -0.920226 0.0112477 -1.06699 1444 1 O 3.19403 15.7298 1.19713 0.00556559 0.00478205 -0.00208927 7.5008 0.12609 -2.62516 1445 2 H 3.16116 16.7233 1.08909 0.00592696 0.00754013 0.0222683 -6.16009 -1.17031 4.92429 1446 2 H 3.99882 15.4795 1.73513 -0.00687662 -0.00711491 0.0111764 -3.65709 1.3242 4.41429 1447 1 O 6.10652 18.9824 24.4493 -0.000779086 -0.00115648 0.00196379 -7.46661 -0.0582555 -0.70264 1448 2 H 5.5014 18.9025 23.6573 0.0174584 -0.0147313 -0.0107612 0.178391 1.58583 1.42447 1449 2 H 6.89105 18.3737 24.332 0.00732222 0.00450329 0.0256949 -1.69005 1.39748 -1.49578 1450 1 O 9.79713 17.3833 11.9448 0.0014506 -0.00117551 0.00675417 4.55818 12.6408 1.84131 1451 2 H 9.5128 16.9393 12.7944 0.00714056 -0.0120594 0.003108 -1.65632 -1.45213 -2.23202 1452 2 H 9.14545 18.1049 11.7116 0.00226469 0.00490236 0.0227208 -1.39919 -2.32255 -1.5915 1453 1 O 6.73294 8.89707 1.6539 0.00228971 0.00873163 -0.00271869 4.56428 0.512133 8.44551 1454 2 H 6.89194 8.15799 2.30832 0.00179413 0.0200577 0.0103747 0.0518685 1.02894 0.538667 1455 2 H 7.48661 9.55241 1.70169 -0.00854734 0.0210396 0.00196817 -0.4103 -0.144721 -1.69522 1456 1 O 16.5554 13.7929 20.4505 -0.00532494 -0.00641687 0.000222348 2.52287 -4.67728 5.28534 1457 2 H 16.8457 12.8585 20.2445 0.0205047 -0.00210313 0.0163312 -2.33554 2.41402 -4.16776 1458 2 H 15.6517 13.7746 20.878 -0.00747317 -0.0236026 -0.00477922 0.215826 -0.686844 -1.50599 1459 1 O 20.7681 14.0016 16.6438 -0.000102902 -0.00109025 0.00340838 0.716801 1.79056 9.28332 1460 2 H 20.4327 13.6836 17.5305 0.0133095 -0.0118179 0.00479491 -2.37692 6.48985 1.09078 1461 2 H 21.6831 14.3898 16.7534 -0.00304606 0.00818106 -0.00379101 -1.30549 2.07319 1.26266 1462 1 O 13.9091 8.76028 1.59241 -0.0010878 0.00481846 -0.00819325 12.9184 1.23322 -6.40556 1463 2 H 14.2603 9.245 2.39336 0.00171999 -0.00881746 -0.00100772 -2.57141 2.55488 -1.2179 1464 2 H 14.6618 8.29224 1.12961 -0.0130886 -0.0403402 0.0178524 -7.21894 -2.70959 4.37065 1465 1 O 23.7052 9.0473 20.2484 0.00691083 0.00133427 0.00801792 -8.87231 -4.90276 -2.43107 1466 2 H 22.738 9.10648 20.4947 -0.00246019 -0.0056093 -0.0264342 4.1169 2.53293 4.37385 1467 2 H 23.9581 8.08864 20.1186 0.00928637 0.00551157 -0.0192985 2.81841 2.02151 3.88174 1468 1 O 3.57673 0.610199 2.43636 -0.00343031 0.00628536 0.00410916 2.95217 4.14881 -1.69832 1469 2 H 3.04193 0.540734 3.27834 -0.00451623 0.00566259 0.00351087 -2.71659 -1.65711 -2.17227 1470 2 H 4.30359 24.7533 2.44562 -0.00781144 0.00142177 0.00125989 2.73816 3.25216 2.71241 1471 1 O 21.5908 23.3783 13.2367 0.00122875 0.00434209 0.00580761 -11.6845 3.52605 -11.6695 1472 2 H 21.9679 23.853 12.4415 -0.018096 0.01226 0.0011784 4.92786 -3.34575 1.27296 1473 2 H 22.0775 23.6693 14.0602 0.0148966 0.00351241 -0.00183927 1.76109 -6.33342 -0.67805 1474 1 O 10.9042 17.2588 4.92654 -0.000713704 -0.00153829 0.0068573 -5.41898 -2.02506 -1.86026 1475 2 H 11.2434 16.3312 5.08211 -0.0217712 -0.0103637 0.000944824 -0.556261 1.4603 0.900717 1476 2 H 9.96178 17.2179 4.59498 0.0072477 0.0210237 -0.018895 3.2358 -0.354054 -1.13288 1477 1 O 9.1198 16.3661 21.883 -0.00752345 0.00390704 0.0051159 0.57322 5.72755 -9.64632 1478 2 H 9.97778 16.7788 21.5776 0.00231898 -0.0128983 0.00971323 1.27979 -3.61714 0.828911 1479 2 H 8.46523 16.3601 21.1271 0.0063734 -0.0103711 -0.00695993 1.34187 -0.987389 0.0649361 1480 1 O 11.6084 9.27393 21.9707 -0.00318298 0.000710731 -0.00244839 -0.41125 2.05121 -2.11299 1481 2 H 10.9069 9.68247 21.387 -0.00982345 0.000766513 0.00536487 0.331587 1.29255 0.766348 1482 2 H 11.8276 9.90161 22.7176 0.00354994 -0.000203081 -0.00350778 7.35443 3.00644 -4.94409 1483 1 O 10.1371 8.55025 24.0312 0.00308662 -0.00619328 -0.00807128 14.8892 -5.52109 10.5511 1484 2 H 10.617 8.46124 0.0741924 0.00353974 -0.00637396 -0.00819993 3.1483 2.46444 -0.320111 1485 2 H 10.8039 8.64586 23.2923 0.00312994 -0.021658 -0.0101906 -1.56143 -1.78047 -0.917055 1486 1 O 20.9327 21.9744 21.6885 -0.00147684 -0.00642085 -0.00460406 -5.9022 -20.3423 -11.0936 1487 2 H 20.5554 21.1476 22.1054 0.0133125 -0.0112294 -0.000423496 -5.02162 2.86142 1.68706 1488 2 H 20.4753 22.1464 20.8162 -0.00962249 -0.0149635 -0.00215754 -0.351266 -0.513062 -0.102807 1489 1 O 4.18195 21.492 18.9271 -0.0037512 -0.00378173 0.00104588 -21.7184 1.46393 2.28671 1490 2 H 3.95407 20.6187 18.4968 -0.00638698 -0.00399883 0.00259117 5.2248 -1.1756 -0.601639 1491 2 H 4.31232 21.3557 19.9091 0.0123624 -0.00538358 -0.00120364 1.7683 -0.0991512 -1.00377 1492 1 O 1.97589 24.6621 0.46958 0.00180502 -0.000517735 0.00304846 -0.352778 7.17756 -7.04631 1493 2 H 2.67185 0.273698 1.03591 0.000277187 -0.000109966 0.00481749 -2.84647 -3.65485 6.10723 1494 2 H 1.06774 0.121838 0.771748 -0.000111932 -0.0222005 0.0184838 -0.127437 -0.914263 -5.29307 1495 1 O 12.1959 16.6148 15.6636 -0.00270494 0.00230477 0.00197006 4.25799 -0.77943 14.7895 1496 2 H 12.0791 17.1176 14.8073 -0.0135988 2.43609e-05 0.00198143 -0.442986 -7.23767 -2.77985 1497 2 H 12.6152 17.2128 16.3466 -0.0236338 0.0139314 0.00480737 -0.0100664 3.53338 -4.15905 1498 1 O 3.82164 16.8089 18.6976 0.00166539 0.00366514 0.00149506 2.02115 4.2956 -0.998275 1499 2 H 3.45959 17.6823 19.0228 0.000303832 0.000742358 0.00820813 -3.65885 -0.61245 -2.46817 1500 2 H 4.33968 16.9558 17.8551 -0.0212299 0.00691341 -0.0121706 0.504027 0.0628319 2.25208 1501 1 O 10.8483 4.55185 16.0592 0.00124724 0.00699673 0.000460145 11.6524 12.902 7.60496 1502 2 H 10.302 4.08997 16.7578 -0.0196521 0.0182224 -0.00833692 -4.92685 -1.46683 -7.74597 1503 2 H 10.3804 5.38609 15.7679 0.0280566 0.0221501 0.000308815 0.026557 -4.41244 -5.3208 1504 1 O 9.57353 18.5701 19.2405 -0.00276028 0.000891279 0.00452195 0.759725 8.30755 1.49536 1505 2 H 10.5382 18.3534 19.0913 -0.000449951 0.0131397 0.000788116 -1.07695 -3.13983 1.20091 1506 2 H 9.01721 17.7609 19.0518 0.00739451 -0.0084457 0.013997 -1.81457 1.57953 4.89763 1507 1 O 17.988 8.51104 0.149444 -0.00225689 0.000232686 -0.00175384 5.24658 4.52494 -5.15602 1508 2 H 17.0414 8.21196 0.268448 0.00381185 -0.013858 0.0119554 3.17468 -4.81626 0.484238 1509 2 H 18.0485 9.11873 24.1874 -0.0235594 0.00490641 7.16639e-05 -3.68084 -2.01484 -0.876997 1510 1 O 20.0682 14.0761 23.8679 0.0029844 -0.00665783 -0.00588346 0.912241 -2.65297 5.58253 1511 2 H 20.6098 13.4686 24.4487 0.0081592 0.0114129 0.00840727 2.2538 0.999296 -2.87259 1512 2 H 20.6781 14.6004 23.2739 8.90571e-05 0.00167786 -0.00170419 -4.36682 0.00743258 -3.56516 1513 1 O 23.1768 23.9105 15.2594 -0.00486608 0.00753258 -0.00268365 -1.46639 8.93695 7.73212 1514 2 H 23.3388 0.0525492 15.4309 -0.0214645 0.00928649 0.00391838 6.27565 -0.996141 -1.52416 1515 2 H 23.0077 23.4427 16.1268 0.00325611 -0.00132127 -0.00572961 0.564661 3.28784 1.6027 1516 1 O 11.9219 21.2366 20.9135 -0.00370895 0.00179831 0.00308338 8.16318 -1.9518 2.84356 1517 2 H 12.3126 20.3552 20.6481 -0.00553787 0.00387141 -0.00696947 4.97022 1.68524 1.90782 1518 2 H 12.3384 21.9636 20.3678 -0.00296818 0.00709095 0.0104596 -7.72405 0.0390285 -5.42106 1519 1 O 24.1306 0.504061 3.48762 0.00381937 -3.51177e-05 -0.00347268 -16.0562 -21.031 7.93911 1520 2 H 23.3275 0.963322 3.10827 0.00657807 -0.00269034 -0.0128191 3.83317 2.24674 -4.64321 1521 2 H 24.0531 24.3482 3.33721 0.00395861 -0.00143945 0.00478436 -2.12346 -0.17792 -4.98295 1522 1 O 11.2202 16.6814 0.58284 0.000113754 -0.00712162 0.0026738 -0.976754 4.14609 5.24313 1523 2 H 10.7583 17.1507 1.33529 -0.00564444 -0.00216004 -0.00380516 -2.91291 1.36826 -2.49464 1524 2 H 11.9421 17.2685 0.216856 -0.0245196 0.00727991 -0.0230846 -3.71247 -2.7918 -1.90511 1525 1 O 1.85634 22.9271 18.3129 -0.00647691 0.00646918 0.00268644 3.75786 -6.31157 -1.15321 1526 2 H 2.01459 23.7881 18.7959 0.00253576 0.0121254 -0.0101146 -1.38805 1.08896 -3.67343 1527 2 H 2.63689 22.3181 18.4529 0.00186922 0.0128336 -0.0153137 0.0935037 1.11165 -0.517178 1528 1 O 19.6643 15.9896 1.14062 0.00545711 -0.00627313 -0.00163609 0.644685 10.221 -7.14586 1529 2 H 20.0536 15.7575 2.03188 0.00618784 0.0259751 0.00662384 -1.63149 -4.52177 -4.11953 1530 2 H 19.8974 15.2767 0.479299 0.0114063 -0.0265542 0.0221107 -6.92948 2.28056 -0.910264 1531 1 O 19.9455 1.05937 22.0045 0.00152454 0.00584284 0.000538176 1.93468 3.54625 -7.69605 1532 2 H 20.5786 0.326532 22.2532 0.0114964 0.0129364 -0.00345008 -0.525896 1.05969 1.83195 1533 2 H 20.0267 1.25248 21.0268 -0.00512453 0.00844141 0.000373345 -0.343698 -3.69166 -1.12142 1534 1 O 17.847 16.9694 20.5035 -0.00214983 0.00120259 -0.0022401 -7.48255 -9.71319 5.75259 1535 2 H 18.0003 16.3059 21.2357 -0.000816066 -0.0041451 -0.00719725 2.19968 0.822964 0.857064 1536 2 H 17.3587 16.5281 19.7508 -0.0096567 0.00834816 -0.00174141 5.74267 -4.52764 -0.958438 ITEM: TIMESTEP 50086 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00350211 24.8309 0.00350211 24.8309 0.00350211 24.8309 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3226 23.0764 21.0174 0.00292739 0.00285644 0.00299997 -3.539 15.583 -3.93933 2 2 H 18.2695 23.3442 20.8401 0.00412192 -0.00440817 -0.00212338 -0.834455 -0.818804 -4.84698 3 2 H 17.2051 22.8937 21.9934 0.0014877 0.0246206 0.00701139 5.16609 0.0296352 -1.04559 4 1 O 2.25594 19.1436 19.3648 0.00195366 -0.00194321 0.000942473 9.50306 -5.74485 17.0809 5 2 H 2.27671 19.6138 18.4825 0.00492275 -0.000472859 0.0016737 -6.53162 -5.61743 -1.79449 6 2 H 2.16008 19.8161 20.0986 -0.00644698 -0.00350696 0.00140722 -4.06157 3.07604 -2.99815 7 1 O 4.23699 2.97095 1.05843 0.00131419 -0.00273265 0.00391261 1.4153 0.526704 3.57984 8 2 H 3.847 2.35031 1.73853 0.0080948 -0.0305933 -0.0175497 3.28919 -3.3883 -5.6876 9 2 H 3.52481 3.24947 0.414201 0.00402564 -0.00856738 -0.00177009 1.20143 3.01182 0.637807 10 1 O 6.78849 23.0461 24.6593 -0.00132806 0.00251275 -0.00812275 -8.98966 4.41516 -9.19164 11 2 H 6.68206 22.0811 0.071213 -0.0214557 0.00228631 -0.0174201 4.7331 2.48547 5.48553 12 2 H 7.62597 23.167 24.1265 -0.00311817 -0.0111016 -0.0142206 -2.41249 2.11378 -1.94653 13 1 O 7.47029 2.59234 4.37313 -0.00222418 -0.00366478 -0.000342847 9.42746 -8.82843 0.586619 14 2 H 8.42957 2.3102 4.37009 -0.00330087 -0.00756025 -0.00827115 -0.0927579 -1.9617 -5.87581 15 2 H 6.97512 2.08232 5.07634 -7.00786e-05 -0.00692262 -0.00104733 3.4539 -1.6844 1.10664 16 1 O 17.8005 15.0334 22.6976 0.00818443 0.000752304 -0.00696839 1.1097 4.47786 -3.9363 17 2 H 18.6883 14.7364 23.0491 0.00642024 0.00666431 0.00275939 -2.09141 -1.30236 2.81673 18 2 H 17.441 14.341 22.0722 0.00871777 -0.0125887 0.00732778 0.244715 1.55771 -0.207251 19 1 O 14.1131 22.4743 22.8273 -0.000824733 -0.00433295 -0.00852588 6.34449 -0.911011 -7.43785 20 2 H 14.4723 21.5858 23.1126 -0.014145 -0.00834315 -0.00388659 1.68944 2.98414 5.37481 21 2 H 13.6085 22.3702 21.9704 -0.0280965 -0.00649486 0.0076936 0.0790946 -3.39819 3.03002 22 1 O 16.6085 2.00803 22.0735 0.00240568 0.00587777 -0.00539865 -4.16584 -6.62733 -1.86112 23 2 H 16.0407 2.62011 21.5232 -0.0139429 0.00193417 0.00689075 1.66525 0.406191 0.800413 24 2 H 17.532 1.97664 21.6913 -0.00226611 0.021983 -0.0182794 0.203854 2.38084 3.73422 25 1 O 1.1857 3.86627 0.228104 -0.00221173 0.00364696 0.0019855 -4.86868 -2.73557 3.07833 26 2 H 0.444062 3.47669 24.5096 -0.015368 0.00888623 0.015901 3.45257 -1.92338 -1.82924 27 2 H 1.29141 4.83492 24.8311 -0.00235932 0.0040176 0.0030624 -0.0767687 -0.589096 -1.26054 28 1 O 6.2881 13.9851 3.76253 0.00201377 -0.00142841 -0.00531867 15.3965 -4.17841 0.78532 29 2 H 6.77549 13.7881 2.91196 -0.0308343 -0.0302626 -0.0175097 -7.04729 -1.9809 1.75215 30 2 H 6.03394 14.952 3.78474 0.0128001 0.00192193 -0.023045 -6.77779 -3.35639 -4.54032 31 1 O 8.97936 1.01191 21.5166 0.00154789 -0.00697601 -0.00293404 -7.11929 7.78219 -0.562779 32 2 H 9.06258 0.636332 20.5937 0.0176536 -0.0136052 0.00110938 2.71769 5.36482 -0.841601 33 2 H 8.08458 1.44597 21.6204 0.00319084 0.00183884 -0.0245577 -1.24551 -4.4069 0.352616 34 1 O 7.82562 8.83953 6.2032 -0.00363481 -0.00316992 0.000397048 5.87736 -13.3892 8.51458 35 2 H 8.55192 9.49601 5.99989 -0.00497348 0.000591923 0.00726846 -3.1862 2.28355 -1.06653 36 2 H 7.28292 9.17126 6.97473 -0.0128881 -0.00575847 -0.00487118 -0.480935 -2.36083 0.150475 37 1 O 7.67416 8.95623 24.0283 0.00138005 0.000690216 0.00487484 -21.3911 11.9418 -6.13543 38 2 H 7.17512 8.77423 0.0481091 -0.00301128 0.0127212 0.00499533 3.56027 1.51539 2.1398 39 2 H 8.6542 8.83671 24.1866 -0.00159945 -0.0253213 0.00422225 -2.51648 -1.90975 -5.93896 40 1 O 17.144 0.420953 15.5378 -0.00490003 -0.00279654 0.0031508 -2.04896 0.0958868 -0.229016 41 2 H 17.4223 24.802 14.6874 -0.00374769 0.00568429 -0.00102652 -0.476886 6.03026 -2.96884 42 2 H 17.9471 0.568224 16.1151 -0.00327214 0.00622247 -0.0012351 -0.170719 -1.24767 -0.153566 43 1 O 19.9308 1.88287 3.00195 -0.00125538 -0.000487943 0.0040574 -10.0811 0.378802 13.3031 44 2 H 19.0351 2.12026 2.62617 -0.00827139 -0.0047825 0.0177413 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1424 2 H 3.13962 19.8616 21.9416 -0.0157202 -0.000272955 0.00793151 -3.60175 1.10522 5.58652 1425 2 H 3.47096 18.5419 22.8443 -0.00842636 0.011824 0.0232308 2.43408 2.52611 4.14 1426 1 O 13.0704 10.3902 24.3182 0.00759107 0.00450385 0.000573657 -12.147 -11.7649 -1.64203 1427 2 H 12.171 10.8189 24.4028 -0.000525301 -0.0142471 0.0110349 7.67273 12.1269 8.42888 1428 2 H 13.3185 9.9618 0.3596 0.0159565 -0.0112449 -0.00948902 2.91015 -2.96123 -3.47102 1429 1 O 5.27004 21.6452 15.0826 -0.00158195 -0.00175307 -0.000350535 6.57395 1.38298 -2.39786 1430 2 H 5.11399 22.6185 15.2503 -0.010705 -0.00652846 0.019464 -4.98727 -1.68771 -2.35846 1431 2 H 5.0478 21.4311 14.1315 0.00189745 0.0157964 -0.00523935 -1.94687 -3.3788 2.10699 1432 1 O 12.2001 15.296 11.8189 5.73769e-05 -0.00288899 0.00595133 13.0381 -7.82856 -9.60695 1433 2 H 11.5316 14.6572 12.1996 -0.0204296 0.0192284 0.007222 -1.70391 7.63424 2.68169 1434 2 H 13.0809 15.1673 12.2744 -0.0106832 -0.0124184 0.0242273 -1.62383 0.750149 1.50566 1435 1 O 6.1669 15.4281 24.3353 -0.00673628 0.00182497 0.00491997 -11.7724 -6.44961 -3.88813 1436 2 H 6.85877 16.1377 24.2025 0.00920222 -0.0166243 -0.0114806 -0.0116762 -2.78761 6.91536 1437 2 H 5.26691 15.7908 24.0939 0.000532917 0.0182087 0.00207821 1.36301 3.36231 1.07125 1438 1 O 3.52656 12.1796 17.8799 -0.000184213 -0.000220137 -0.00557862 -7.00885 -3.52014 -1.66811 1439 2 H 2.99826 12.5261 17.1048 0.00569869 -0.00783524 -0.0131291 1.71941 3.45597 0.59739 1440 2 H 3.332 12.7328 18.6898 -0.00835183 0.00625003 -0.0118269 6.66118 2.93755 -1.06494 1441 1 O 24.5581 21.7515 23.0698 0.000277932 -0.000645999 -0.00214214 -8.357 3.00475 5.45462 1442 2 H 0.60712 22.2317 23.036 -0.00205989 0.00331065 -0.00970038 0.573476 -2.1997 1.9955 1443 2 H 23.9847 22.1542 23.7831 -0.00487268 0.0129302 -0.0138091 -0.754565 -0.0950714 -0.920679 1444 1 O 3.20054 15.7343 1.19603 0.00576007 0.00478766 -0.00213817 7.3117 0.251388 -1.09118 1445 2 H 3.16665 16.7302 1.11342 0.00333033 0.00695421 0.0240174 -6.35453 -1.65777 3.4879 1446 2 H 3.99195 15.4724 1.7482 -0.00835928 -0.00657613 0.0128559 -3.48172 1.27648 3.66996 1447 1 O 6.10622 18.9807 24.4501 -0.000971239 -0.00115496 0.00195113 -7.21963 0.186715 -0.286529 1448 2 H 5.51952 18.8875 23.6458 0.017465 -0.0139887 -0.0101459 -0.158331 2.002 1.54721 1449 2 H 6.89853 18.378 24.3563 0.00657424 0.00499154 0.0250159 -1.91871 0.951836 -1.79306 1450 1 O 9.79888 17.3819 11.9516 0.00157704 -0.000839975 0.006799 5.09606 13.0316 1.51426 1451 2 H 9.51986 16.9266 12.797 0.00643083 -0.0126694 0.00214267 -1.76798 -1.47887 -2.42105 1452 2 H 9.14772 18.1088 11.734 0.0016693 0.00395906 0.0220501 -1.47091 -2.2256 -1.65494 1453 1 O 6.73581 8.90613 1.65227 0.00240511 0.0087538 -0.0024751 4.23646 1.08903 10.2121 1454 2 H 6.89425 8.17865 2.31972 0.00187029 0.020411 0.0105093 0.313852 0.660013 0.102451 1455 2 H 7.47843 9.57368 1.70428 -0.00859244 0.0208619 0.0011679 0.198821 -0.726054 -2.16186 1456 1 O 16.5498 13.7863 20.4501 -0.00525689 -0.0065332 0.000367173 2.73915 -4.14964 5.78753 1457 2 H 16.8653 12.8569 20.2593 0.019455 -0.00118567 0.0145092 -2.73621 2.00778 -4.62168 1458 2 H 15.644 13.7508 20.8721 -0.00737745 -0.0238666 -0.00541293 0.250415 -0.569009 -1.54398 1459 1 O 20.7673 14.0004 16.647 -7.28242e-05 -0.00104337 0.00363476 1.58446 1.80676 7.99196 1460 2 H 20.4448 13.673 17.535 0.0121894 -0.009096 0.005254 -3.02844 6.63229 1.1179 1461 2 H 21.6789 14.3983 16.7495 -0.00357706 0.00899154 -0.00319127 -1.25077 1.82619 1.62947 1462 1 O 13.9081 8.76544 1.58512 -0.000740195 0.00482052 -0.00835828 13.6758 -1.12695 -6.12673 1463 2 H 14.2613 9.237 2.39301 0.000662534 -0.00765458 -0.00155158 -2.52459 3.05392 -1.40176 1464 2 H 14.647 8.25171 1.1494 -0.0161614 -0.0411597 0.0196158 -7.57729 -1.21115 4.1136 1465 1 O 23.711 9.04888 20.2556 0.00669047 0.00121751 0.00793368 -8.05415 -4.04028 -4.09743 1466 2 H 22.7354 9.1017 20.4684 -0.000834875 -0.00465358 -0.0244116 3.71558 2.07552 5.38856 1467 2 H 23.9669 8.09497 20.0994 0.0103638 0.00623917 -0.017505 2.36617 1.48034 4.77265 1468 1 O 3.57415 0.617614 2.44136 -0.00333955 0.00639221 0.00405768 4.02613 3.95451 -2.28254 1469 2 H 3.0377 0.547135 3.28224 -0.00569258 0.00496089 0.00255375 -2.94804 -1.72756 -2.44154 1470 2 H 4.29708 24.7542 2.44835 -0.00665278 0.002754 0.00241673 2.84956 3.1656 2.86043 1471 1 O 21.5911 23.3817 13.2423 0.000914344 0.00443182 0.00549713 -12.3726 3.28891 -12.1368 1472 2 H 21.95 23.8635 12.443 -0.0159205 0.0109134 0.00168239 5.566 -3.15078 1.15449 1473 2 H 22.0919 23.6704 14.0581 0.0155392 0.000856101 -0.00210512 1.32482 -6.46709 -0.601548 1474 1 O 10.9036 17.2568 4.93405 -0.000858305 -0.00158867 0.00679864 -5.63151 -1.81094 -2.69974 1475 2 H 11.2216 16.3208 5.08391 -0.0219193 -0.00973066 0.00135144 -0.142877 1.5965 1.05771 1476 2 H 9.96992 17.2384 4.57656 0.00854416 0.0207535 -0.0191849 3.00568 -0.961844 -0.251095 1477 1 O 9.11259 16.3697 21.8871 -0.00749165 0.0040456 0.0048521 1.94004 4.82701 -10.5826 1478 2 H 9.98059 16.7648 21.5866 0.00275828 -0.0142704 0.0100921 0.835142 -2.98495 0.989823 1479 2 H 8.47224 16.3492 21.1194 0.00683214 -0.0106699 -0.006833 0.863999 -0.445327 0.551337 1480 1 O 11.6053 9.27495 21.9674 -0.0031879 0.000766258 -0.00249637 0.0689747 2.18747 -1.52949 1481 2 H 10.8973 9.68376 21.3917 -0.00963394 0.00131243 0.00564429 0.588141 1.33717 0.576257 1482 2 H 11.8327 9.90226 22.7121 0.00653655 0.00104652 -0.00558887 7.03272 3.01428 -5.08028 1483 1 O 10.1406 8.54433 24.0222 0.00346593 -0.00635727 -0.00778817 14.0846 -6.95315 11.1867 1484 2 H 10.6213 8.45574 0.0670505 0.00488458 -0.00528847 -0.00834712 3.32875 2.7698 -0.383484 1485 2 H 10.8069 8.62417 23.2809 0.00243778 -0.0222088 -0.0105528 -1.77552 -0.85887 -0.821262 1486 1 O 20.9304 21.9669 21.6829 -0.0016172 -0.00694165 -0.00487251 -4.81577 -19.416 -9.38615 1487 2 H 20.5669 21.1362 22.1044 0.0110707 -0.0100203 0.000277152 -5.78834 2.97131 1.68896 1488 2 H 20.4648 22.1305 20.8132 -0.00968059 -0.0150831 -0.00220713 0.0778823 -0.0527018 -0.134634 1489 1 O 4.17866 21.4874 18.9276 -0.00430685 -0.00374391 0.0011033 -20.7334 1.46896 2.09263 1490 2 H 3.94954 20.6137 18.4987 -0.00426168 -0.00446943 0.00232067 5.01927 -1.08905 -0.703409 1491 2 H 4.32579 21.3495 19.907 0.0130257 -0.00535447 -0.0016346 1.41944 0.243051 -1.07178 1492 1 O 1.97864 24.6606 0.473626 0.00179495 -0.000329928 0.00287647 -0.437043 7.19031 -6.13967 1493 2 H 2.67243 0.273936 1.04303 -0.000863544 -0.0016357 0.00728996 -2.64978 -3.69608 5.80189 1494 2 H 1.06863 0.100568 0.790195 -0.00020413 -0.02248 0.0161918 -0.316698 -0.41754 -5.7624 1495 1 O 12.1933 16.6167 15.6655 -0.00260226 0.00228977 0.00235523 3.624 -0.392477 14.6443 1496 2 H 12.0654 17.1156 14.8084 -0.0136223 -0.00295569 0.000837342 0.339136 -7.12027 -2.73371 1497 2 H 12.5915 17.227 16.3502 -0.0234646 0.0153075 0.0030284 0.841456 3.08721 -4.4153 1498 1 O 3.82411 16.8122 18.6985 0.00171176 0.00377766 0.00147665 1.50672 4.2704 -0.425343 1499 2 H 3.45995 17.6825 19.0299 -0.00123326 0.000493691 0.00717059 -3.74707 -0.586136 -2.53626 1500 2 H 4.31929 16.9623 17.8429 -0.0209359 0.0068671 -0.0112191 0.927104 -0.290625 2.34024 1501 1 O 10.8498 4.55973 16.0594 0.00155255 0.00731806 0.000663796 11.6817 11.5954 7.96398 1502 2 H 10.2815 4.10864 16.7474 -0.0214278 0.0176313 -0.0114623 -3.61505 -1.39382 -7.30662 1503 2 H 10.4086 5.40796 15.7668 0.0278198 0.0202624 -0.00183935 -1.18658 -4.6975 -5.0293 1504 1 O 9.57104 18.5705 19.2444 -0.00273867 0.00110878 0.00456444 0.921938 8.31571 1.70495 1505 2 H 10.5377 18.3654 19.0918 -0.000877868 0.0117887 0.00126827 -0.984459 -3.37838 1.11195 1506 2 H 9.02454 17.7523 19.0662 0.00659 -0.007717 0.0159296 -2.06662 1.93707 4.40434 1507 1 O 17.9853 8.51169 0.148741 -0.00212351 0.000344507 -0.00188964 4.97756 4.02387 -5.21027 1508 2 H 17.0454 8.19749 0.281611 0.00514441 -0.0157267 0.0121238 3.24303 -4.17777 0.3191 1509 2 H 18.0237 9.12352 24.1862 -0.0250191 0.00406332 -0.000229811 -3.33566 -2.05052 -0.575561 1510 1 O 20.0705 14.0693 23.8611 0.00300818 -0.00671939 -0.00573551 0.873977 -1.98268 5.79499 1511 2 H 20.6176 13.4801 24.4555 0.00908544 0.0116743 0.00708329 2.20331 0.252462 -3.51209 1512 2 H 20.6766 14.6019 23.2704 -0.00167073 0.001596 -0.00320706 -4.11194 -0.402958 -3.67455 1513 1 O 23.1709 23.9171 15.2566 -0.00490031 0.00777426 -0.00247627 -1.09882 9.46391 8.15519 1514 2 H 23.3177 0.0627559 15.4342 -0.0188033 0.00893738 0.00333069 6.56065 -0.692208 -1.31 1515 2 H 23.0101 23.4411 16.1211 0.00347381 1.17672e-05 -0.00507101 0.481971 3.13567 1.57431 1516 1 O 11.9183 21.2375 20.9158 -0.00349644 0.00174162 0.00316007 8.1279 -2.40299 2.98743 1517 2 H 12.3081 20.3587 20.6408 -0.00343735 0.00455511 -0.00612511 5.15385 1.60619 2.16508 1518 2 H 12.3338 21.9698 20.3764 -0.00619071 0.00712946 0.00820916 -7.80015 0.141706 -5.42866 1519 1 O 24.1332 0.504836 3.48506 0.00339134 -0.000579303 -0.00327558 -16.7177 -20.5844 7.17126 1520 2 H 23.3339 0.962142 3.09534 0.00813336 -0.00177048 -0.0146216 3.65578 2.18701 -4.03241 1521 2 H 24.0555 24.3457 3.34178 0.0030965 -0.00152647 0.00264789 -2.03286 -0.240395 -5.31386 1522 1 O 11.2204 16.6739 0.58666 6.60213e-05 -0.00699813 0.0028005 -2.67473 5.37363 4.4176 1523 2 H 10.7522 17.1484 1.33198 -0.0067307 -0.00167988 -0.00472822 -2.31685 0.946623 -1.95008 1524 2 H 11.9168 17.2748 0.194487 -0.0258921 0.00591045 -0.0237479 -2.88358 -3.81124 -1.27468 1525 1 O 1.85087 22.9325 18.315 -0.00636422 0.00631078 0.00264842 4.92965 -5.87198 -1.78325 1526 2 H 2.01778 23.7994 18.7844 0.00194748 0.0125254 -0.0115851 -1.448 0.83012 -3.4046 1527 2 H 2.63967 22.3302 18.4369 0.0017989 0.0131787 -0.0153992 -0.433562 0.542236 0.115839 1528 1 O 19.6691 15.9831 1.13992 0.00547011 -0.00598788 -0.00182775 0.290316 11.6604 -7.49369 1529 2 H 20.0588 15.7822 2.0386 0.00552536 0.0238601 0.00498209 -1.56456 -5.68587 -3.79495 1530 2 H 19.9067 15.2504 0.502309 0.00847062 -0.0255301 0.0215586 -7.22225 2.67121 -1.76485 1531 1 O 19.9464 1.06629 22.0041 0.00158548 0.00593827 0.000333646 2.70938 3.6889 -7.95089 1532 2 H 20.5893 0.34079 22.2493 0.011182 0.0132792 -0.00268198 -0.996883 0.583557 1.87111 1533 2 H 20.0208 1.26117 21.0262 -0.00529009 0.0067978 -0.000122216 -0.450489 -4.233 -1.26645 1534 1 O 17.8443 16.97 20.5006 -0.00234325 0.000946821 -0.00208589 -7.28571 -9.85935 6.06449 1535 2 H 17.9994 16.3016 21.2279 8.31948e-05 -0.00378029 -0.0068077 2.13353 0.937495 1.02468 1536 2 H 17.3498 16.5351 19.7481 -0.0073087 0.00643745 -0.00214548 5.5766 -4.68386 -0.987195 ITEM: TIMESTEP 50087 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00436734 24.83 0.00436734 24.83 0.00436734 24.83 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3252 23.0787 21.0198 0.00283677 0.00327267 0.00288674 -3.41737 16.2218 -4.74685 2 2 H 18.2731 23.3389 20.8364 0.00377236 -0.00478951 -0.00410112 -0.852067 -1.01602 -4.68071 3 2 H 17.2073 22.9176 21.9996 0.00366359 0.0244123 0.0065536 5.31664 -1.04736 -1.16408 4 1 O 2.25872 19.1412 19.3655 0.00219517 -0.00208621 0.00139231 8.94853 -5.17309 17.3115 5 2 H 2.28098 19.6116 18.4834 0.00220933 -0.00283174 0.000905142 -6.54462 -5.74758 -1.90945 6 2 H 2.15351 19.8127 20.0988 -0.00802305 -0.00223533 0.000159331 -3.52838 3.05277 -3.01509 7 1 O 4.2389 2.96888 1.06318 0.00134958 -0.0027352 0.00400839 1.2786 -0.697126 3.70908 8 2 H 3.85637 2.31971 1.72054 0.00949836 -0.0317684 -0.0198713 3.46862 -2.25591 -5.48794 9 2 H 3.5297 3.24217 0.413399 0.00449459 -0.00728779 -0.00146731 1.05573 3.15822 0.822014 10 1 O 6.78744 23.048 24.6502 -0.00156808 0.002633 -0.00836195 -9.35351 4.75789 -9.02708 11 2 H 6.66199 22.0833 0.0557913 -0.0194929 0.00321375 -0.0151946 4.73621 1.98171 5.24695 12 2 H 7.62268 23.1556 24.111 -0.0040999 -0.0102176 -0.0150026 -2.31575 2.15185 -1.81298 13 1 O 7.46854 2.58925 4.37336 -0.00197119 -0.00389545 -0.00033082 9.93977 -8.77887 0.336229 14 2 H 8.42653 2.30294 4.36116 -0.00336217 -0.0083471 -0.0106117 -0.200707 -1.82507 -5.39639 15 2 H 6.97614 2.07576 5.07603 0.0013152 -0.00756179 -0.000595974 3.22054 -1.39122 1.06863 16 1 O 17.8084 15.034 22.6899 0.00821343 0.000870309 -0.00706558 1.03347 4.53969 -3.43288 17 2 H 18.6938 14.7426 23.0517 0.00553285 0.00609592 0.0039105 -2.18778 -1.44 2.72786 18 2 H 17.4495 14.3286 22.0788 0.00877108 -0.0118766 0.00718262 0.00719671 1.88083 -0.496315 19 1 O 14.1123 22.4692 22.818 -0.000676727 -0.00435744 -0.00871601 4.98168 -0.923019 -7.02445 20 2 H 14.4584 21.5774 23.1091 -0.0132698 -0.00704995 -0.00171645 2.53561 3.25137 5.08332 21 2 H 13.5804 22.3623 21.978 -0.027994 -0.00787862 0.00895162 0.430936 -3.26518 3.0268 22 1 O 16.6106 2.01454 22.0674 0.00229023 0.00570347 -0.00544759 -4.68498 -6.75523 -1.83292 23 2 H 16.0269 2.62281 21.5296 -0.0132434 0.0021482 0.00723347 1.71314 0.623921 0.846939 24 2 H 17.5294 1.99984 21.6732 -0.00218521 0.0229369 -0.0167256 0.187238 2.20253 3.76235 25 1 O 1.1842 3.87048 0.230979 -0.00233506 0.00357937 0.00206732 -4.54319 -2.46687 3.16082 26 2 H 0.430245 3.4858 24.5242 -0.013913 0.00805259 0.0150475 3.56663 -2.09824 -2.29216 27 2 H 1.28981 4.83934 24.833 -0.00242568 0.00378003 0.0025337 -0.241627 -0.557831 -1.28854 28 1 O 6.29075 13.9836 3.75782 0.0024112 -0.00154822 -0.0053269 14.9786 -4.97145 -1.36643 29 2 H 6.74358 13.7574 2.89548 -0.0336178 -0.0309551 -0.0165634 -6.34643 -1.33856 2.81719 30 2 H 6.04578 14.953 3.76135 0.00998845 0.000521133 -0.02463 -6.7763 -3.39383 -3.08303 31 1 O 8.98106 1.00583 21.513 0.00137673 -0.00675751 -0.00295433 -5.98397 8.99083 -0.9624 32 2 H 9.08103 0.624661 20.594 0.0186392 -0.0114309 0.000778366 2.02097 5.11894 -0.753863 33 2 H 8.08781 1.44766 21.5953 0.00260384 -0.000109244 -0.0241983 -1.58453 -4.98017 1.3929 34 1 O 7.82238 8.83643 6.20414 -0.00348405 -0.00351665 0.00061906 5.6844 -13.0979 8.46006 35 2 H 8.54655 9.49728 6.00738 -0.0063029 0.00152854 0.00679616 -3.21617 2.22882 -1.21319 36 2 H 7.27029 9.16524 6.97027 -0.013034 -0.0067701 -0.00476495 -0.214922 -2.50997 0.364103 37 1 O 7.67559 8.95732 24.0323 0.000816773 0.000974584 0.00470689 -21.6976 9.79881 -6.75208 38 2 H 7.17321 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0.000183715 0.0142217 2.64049 0.948065 -0.761278 1407 2 H 11.3358 12.4941 1.32678 -0.00552983 -0.0192718 0.00959703 -1.75309 0.110154 -0.20142 1408 1 O 2.07231 13.2892 15.6596 -0.00113716 0.00195491 0.00191429 -0.518705 -10.0117 6.04912 1409 2 H 1.23219 12.914 15.268 0.000706119 -0.00599084 0.00535742 1.49218 0.536374 -3.39039 1410 2 H 2.86279 12.9052 15.1825 -2.60414e-05 0.0232087 -0.0133894 -0.400105 9.45122 -4.73488 1411 1 O 15.6635 6.91395 3.96145 0.00532682 -0.00665183 0.00465855 5.28832 -4.69117 -10.8654 1412 2 H 16.3801 6.32047 3.59531 0.0180911 0.00895057 0.0041544 2.18469 0.777458 4.02417 1413 2 H 15.9446 7.86947 3.87313 -0.0129053 -0.000701719 0.0101059 0.382547 -1.12952 1.88551 1414 1 O 21.8172 24.0401 22.7219 0.00486524 -0.00146016 0.000781934 -3.23367 17.7933 12.0053 1415 2 H 22.0534 23.8804 23.6803 -0.0142553 0.0158917 0.00851281 6.93892 -0.41472 -3.14762 1416 2 H 21.3872 23.2204 22.3435 -0.00973539 1.42473e-06 0.0139397 4.29549 1.24084 -1.99877 1417 1 O 9.29424 21.3607 20.3807 0.00465962 -0.000850361 0.00131745 -0.762988 -9.72558 0.117615 1418 2 H 10.2518 21.4527 20.6536 0.00446876 -0.0230485 0.00980921 -1.45146 1.97159 -1.11854 1419 2 H 9.16824 20.4972 19.8925 -0.0107259 0.00274621 -0.00125025 2.1099 0.0871343 -0.416092 1420 1 O 23.6576 0.633092 21.4196 -0.00104628 0.00169767 -0.00657174 -2.23792 6.21335 -1.79901 1421 2 H 23.2577 1.06723 20.6125 -0.00823416 0.0153613 0.00422473 0.453325 -2.82616 -1.01372 1422 2 H 22.9506 0.121355 21.9076 0.00196371 -0.00181938 -0.00573864 0.901382 -2.03094 -1.36022 1423 1 O 3.76642 19.4712 22.6095 -0.00129281 0.00302068 -0.00339929 11.9643 -5.76721 -10.9597 1424 2 H 3.1238 19.861 21.95 -0.0170182 0.000213428 0.0101833 -2.6431 1.23836 5.25834 1425 2 H 3.46367 18.5538 22.8676 -0.00722859 0.0128478 0.02478 3.34167 2.39949 3.31109 1426 1 O 13.0778 10.3947 24.318 0.00727706 0.00417542 0.000530214 -11.9357 -13.3924 -1.68542 1427 2 H 12.1721 10.8073 24.4148 0.00259599 -0.0091518 0.0145574 7.36615 12.4307 8.53641 1428 2 H 13.335 9.95011 0.350231 0.0170226 -0.0123561 -0.0108869 2.21742 -2.38628 -3.25859 1429 1 O 5.26904 21.6428 15.082 -0.00141433 -0.00171522 -0.000408751 6.25903 1.5274 -2.05108 1430 2 H 5.10276 22.6109 15.2691 -0.0127086 -0.00720886 0.0183968 -4.66011 -1.58678 -2.79429 1431 2 H 5.0498 21.4455 14.1266 0.00110688 0.0143026 -0.0043961 -1.86326 -3.82709 1.95882 1432 1 O 12.2004 15.2928 11.8248 0.000391245 -0.00309602 0.00571534 12.4938 -7.97737 -8.49424 1433 2 H 11.5109 14.6779 12.2074 -0.0210105 0.0224041 0.00820109 -1.08351 7.65558 2.03154 1434 2 H 13.0698 15.1549 12.299 -0.0113249 -0.0120685 0.0247404 -1.46181 0.94304 0.952747 1435 1 O 6.16045 15.4296 24.3394 -0.00703478 0.00165798 0.00480993 -10.9937 -6.33723 -4.57183 1436 2 H 6.86836 16.1202 24.1916 0.00908772 -0.0175794 -0.00850879 -0.545268 -1.80446 7.40957 1437 2 H 5.26823 15.8095 24.0954 0.00109368 0.0195125 0.00261262 1.33846 2.90923 1.50237 1438 1 O 3.5269 12.1794 17.8739 -0.000368713 -0.000315448 -0.0056248 -7.09901 -3.76673 -1.81296 1439 2 H 3.00497 12.5189 17.0915 0.0063771 -0.00636716 -0.0128586 1.54596 3.62179 0.713656 1440 2 H 3.32566 12.7396 18.6773 -0.00551592 0.0074571 -0.0122323 7.00721 2.87461 -0.881509 1441 1 O 24.5574 21.7502 23.067 5.36005e-05 -0.000562702 -0.00200409 -8.80112 3.37118 5.12259 1442 2 H 0.606003 22.2339 23.026 -0.00181878 0.00241569 -0.00886351 0.589354 -2.1142 2.0421 1443 2 H 23.9788 22.1664 23.7683 -0.00515017 0.0128685 -0.0141557 -0.579633 -0.209417 -0.741405 1444 1 O 3.20704 15.7388 1.19466 0.00594654 0.00479409 -0.00214417 6.89627 0.197084 0.651113 1445 2 H 3.16931 16.7365 1.13895 0.000676541 0.00618141 0.0251422 -6.43354 -2.06961 1.91764 1446 2 H 3.98346 15.4659 1.76256 -0.00974745 -0.00604517 0.0142109 -3.20179 1.28547 2.85131 1447 1 O 6.10559 18.9791 24.4512 -0.00115806 -0.00114806 0.00194888 -7.05836 0.351877 0.0969819 1448 2 H 5.53744 18.8735 23.6352 0.0173324 -0.0130753 -0.00949195 -0.490524 2.40684 1.60946 1449 2 H 6.90509 18.3827 24.3802 0.00574516 0.00529998 0.0242117 -2.07958 0.531401 -2.09575 1450 1 O 9.80071 17.3809 11.9585 0.00171597 -0.00049661 0.00683538 5.51397 13.2347 1.20669 1451 2 H 9.52612 16.9133 12.7986 0.00567625 -0.0132786 0.00110267 -1.87131 -1.44917 -2.59097 1452 2 H 9.14931 18.1119 11.7558 0.00105819 0.00306107 0.0213479 -1.47444 -2.10322 -1.74116 1453 1 O 6.73867 8.91514 1.65068 0.00251101 0.00879018 -0.00218689 3.84028 1.61397 11.851 1454 2 H 6.89657 8.1995 2.33096 0.00206358 0.0206113 0.010474 0.616336 0.292951 -0.27834 1455 2 H 7.47022 9.59459 1.70575 -0.0083794 0.02045 0.000196491 0.832522 -1.27009 -2.51911 1456 1 O 16.5442 13.7797 20.45 -0.00518498 -0.00663562 0.000523938 2.80758 -3.62358 6.1977 1457 2 H 16.8839 12.8561 20.2723 0.0182552 -0.000438996 0.0125128 -3.05532 1.5904 -5.00572 1458 2 H 15.6364 13.7267 20.8658 -0.0072665 -0.0240778 -0.00605699 0.288358 -0.434684 -1.55608 1459 1 O 20.7667 13.9993 16.6504 -2.0959e-05 -0.000993727 0.00382792 2.38256 1.99879 6.74712 1460 2 H 20.4558 13.6652 17.5402 0.0108123 -0.00635099 0.00570891 -3.61371 6.59856 1.07087 1461 2 H 21.6744 14.4075 16.7463 -0.00407618 0.00968984 -0.00244948 -1.15202 1.53313 1.94639 1462 1 O 13.9074 8.7705 1.57743 -0.000377633 0.00476081 -0.00851392 14.0575 -3.48338 -5.69979 1463 2 H 14.2613 9.2302 2.39187 -0.000352041 -0.00629949 -0.00217109 -2.36409 3.47931 -1.58221 1464 2 H 14.6291 8.21059 1.17066 -0.0193282 -0.0413363 0.0212473 -7.67123 0.383812 3.73603 1465 1 O 23.7168 9.05028 20.263 0.00649244 0.00112428 0.00780921 -7.1509 -3.10114 -5.4929 1466 2 H 22.7347 9.09771 20.4446 0.000607488 -0.00390252 -0.0220044 3.23431 1.54581 6.2234 1467 2 H 23.9769 8.10181 20.0824 0.0112432 0.00672978 -0.0153673 1.86529 0.879894 5.53693 1468 1 O 3.57148 0.624881 2.44608 -0.00322134 0.00649259 0.00398964 5.0441 3.66474 -2.95714 1469 2 H 3.03205 0.552564 3.28492 -0.00694739 0.00424268 0.00148968 -3.09445 -1.73566 -2.68667 1470 2 H 4.29159 24.7568 2.45206 -0.005461 0.00404472 0.00363286 2.89634 3.05163 2.99756 1471 1 O 21.5912 23.3854 13.2475 0.000586057 0.00451435 0.00517518 -12.7412 2.98211 -12.5338 1472 2 H 21.9345 23.873 12.4449 -0.0135181 0.00964952 0.00213007 6.01802 -2.94475 1.00146 1473 2 H 22.1071 23.6692 14.0558 0.0159632 -0.00182421 -0.00233146 0.709304 -6.44732 -0.487794 1474 1 O 10.9027 17.2549 4.94134 -0.00100523 -0.0016331 0.00671829 -5.59646 -1.57222 -3.50599 1475 2 H 11.1997 16.3111 5.086 -0.0218985 -0.00905073 0.00182514 0.255731 1.685 1.22385 1476 2 H 9.97926 17.2586 4.55787 0.00971967 0.0202309 -0.0191181 2.6531 -1.56792 0.583889 1477 1 O 9.10535 16.3735 21.8911 -0.00742331 0.00415881 0.00456691 3.35421 3.79411 -11.2711 1478 2 H 9.98369 16.7496 21.5963 0.00300905 -0.0153621 0.0105148 0.371513 -2.26664 1.04126 1479 2 H 8.47953 16.3382 21.1121 0.00708613 -0.0107341 -0.00651975 0.35584 0.141878 0.961805 1480 1 O 11.6022 9.27597 21.9642 -0.00317853 0.000828078 -0.00252964 0.676734 2.5333 -0.992211 1481 2 H 10.8879 9.68554 21.3968 -0.00935107 0.00187012 0.00585247 0.780245 1.34905 0.423588 1482 2 H 11.8407 9.90411 22.7047 0.00936723 0.00226982 -0.00771675 6.60195 2.87909 -5.16881 1483 1 O 10.1444 8.53815 24.0137 0.0038206 -0.00655938 -0.00748839 13.0072 -8.44581 11.8089 1484 2 H 10.627 8.4513 0.0594843 0.00629792 -0.00407837 -0.00852503 3.47804 3.06355 -0.468904 1485 2 H 10.8091 8.60205 23.2695 0.00166854 -0.0223562 -0.0108746 -1.9321 0.161257 -0.723389 1486 1 O 20.9281 21.959 21.6773 -0.00172859 -0.00743802 -0.00509612 -3.68776 -18.4809 -7.66997 1487 2 H 20.5762 21.1262 22.1043 0.00852301 -0.00876385 0.000981366 -6.49314 3.08825 1.70383 1488 2 H 20.4546 22.1147 20.8104 -0.009565 -0.0150088 -0.00227234 0.484539 0.419361 -0.178288 1489 1 O 4.17466 21.4831 18.9283 -0.0048342 -0.00370729 0.00115534 -19.5567 1.36587 1.877 1490 2 H 3.94691 20.6085 18.5004 -0.00223599 -0.00489005 0.00200982 4.74307 -0.934986 -0.795574 1491 2 H 4.33968 21.3435 19.9046 0.0135397 -0.00518297 -0.00208843 1.04941 0.586282 -1.11387 1492 1 O 1.98116 24.6595 0.477254 0.00178286 -0.000143284 0.00272917 -0.503464 7.08617 -5.151 1493 2 H 2.67169 0.272379 1.05232 -0.00193107 -0.00316398 0.0096103 -2.49315 -3.6664 5.37351 1494 2 H 1.06915 0.078859 0.806002 -0.000372328 -0.0225423 0.0137244 -0.493575 0.13043 -6.13463 1495 1 O 12.1907 16.6187 15.6678 -0.00251605 0.00228288 0.00273212 2.99222 -0.154713 14.1564 1496 2 H 12.0519 17.1109 14.8085 -0.0133266 -0.00584443 -0.000256361 1.09327 -6.7962 -2.53631 1497 2 H 12.5682 17.2426 16.352 -0.0229559 0.0164863 0.00117099 1.62277 2.58365 -4.53553 1498 1 O 3.82644 16.8157 18.6995 0.00174388 0.00388879 0.00147142 0.934631 4.19375 0.011546 1499 2 H 3.45857 17.6825 19.0361 -0.0027899 0.000250724 0.00611886 -3.75223 -0.584778 -2.53513 1500 2 H 4.29911 16.9688 17.8317 -0.0204592 0.00668793 -0.0102357 1.38159 -0.576558 2.40423 1501 1 O 10.8517 4.56775 16.06 0.00185423 0.00760353 0.000873861 11.3757 10.1695 8.09465 1502 2 H 10.2595 4.12657 16.7342 -0.0226006 0.0170606 -0.014346 -2.0237 -1.36575 -6.58036 1503 2 H 10.4364 5.42774 15.7636 0.0271168 0.018295 -0.00384936 -2.21609 -4.79321 -4.65401 1504 1 O 9.56851 18.5713 19.2485 -0.00271243 0.00132604 0.00461225 1.10955 8.28893 1.91036 1505 2 H 10.5368 18.376 19.0928 -0.00126804 0.0103422 0.00171719 -0.894918 -3.59757 1.05027 1506 2 H 9.03093 17.7447 19.0826 0.00567676 -0.00683843 0.0176428 -2.33716 2.30037 3.84111 1507 1 O 17.9829 8.51235 0.147638 -0.00199672 0.000442956 -0.0020269 4.738 3.50184 -5.26963 1508 2 H 17.0509 8.18119 0.294647 0.0065009 -0.0173252 0.0122252 3.2897 -3.51504 0.162452 1509 2 H 17.9976 9.12739 24.185 -0.0263288 0.00321343 -0.00040186 -2.96064 -2.04662 -0.253253 1510 1 O 20.073 14.0624 23.8546 0.00303018 -0.00676239 -0.00558534 0.781594 -1.24469 5.74113 1511 2 H 20.6266 13.4917 24.461 0.00998699 0.0116238 0.00551336 2.13523 -0.502514 -4.05597 1512 2 H 20.6735 14.6032 23.2657 -0.00330681 0.00135466 -0.00472339 -3.76983 -0.760752 -3.62941 1513 1 O 23.1653 23.9242 15.254 -0.00492328 0.00802863 -0.00225737 -0.61328 9.91841 8.60759 1514 2 H 23.2995 0.0724109 15.437 -0.0160487 0.00870745 0.00282339 6.72163 -0.420713 -1.13613 1515 2 H 23.0129 23.441 16.1161 0.0036487 0.00128378 -0.00442655 0.3587 2.99298 1.53366 1516 1 O 11.915 21.2386 20.9184 -0.00328365 0.00167458 0.00323891 8.17688 -2.7395 3.01338 1517 2 H 12.3057 20.3631 20.6346 -0.00125868 0.00521446 -0.00517741 5.34514 1.56801 2.40448 1518 2 H 12.326 21.9763 20.3829 -0.00943252 0.00718805 0.00597883 -7.81557 0.136538 -5.32189 1519 1 O 24.1355 0.504818 3.4825 0.00294683 -0.00111051 -0.00309918 -17.3065 -20.0339 6.34858 1520 2 H 23.3421 0.961623 3.08053 0.00960629 -0.000879089 -0.0161408 3.43628 2.10878 -3.27903 1521 2 H 24.0574 24.3433 3.34396 0.00228706 -0.00163519 0.000400396 -1.86887 -0.282568 -5.51625 1522 1 O 11.2205 16.6667 0.590343 -2.77327e-05 -0.00684665 0.00290434 -4.49566 6.27419 3.49798 1523 2 H 10.7451 17.1466 1.32762 -0.00755436 -0.00135871 -0.00541876 -1.64777 0.601751 -1.37433 1524 2 H 11.8904 17.2795 0.171326 -0.0269014 0.00416507 -0.0241379 -1.96451 -4.60145 -0.591201 1525 1 O 1.84531 22.938 18.3172 -0.00622323 0.00616454 0.00259244 5.90964 -5.36858 -2.52171 1526 2 H 2.02016 23.8113 18.7717 0.00134396 0.0128102 -0.0129288 -1.46092 0.535174 -3.06293 1527 2 H 2.64206 22.3428 18.4211 0.0015245 0.0132842 -0.0152106 -0.889578 -0.0416358 0.801301 1528 1 O 19.6741 15.977 1.13878 0.00547307 -0.00566684 -0.00202965 -0.112872 12.9452 -7.92994 1529 2 H 20.0634 15.8047 2.04352 0.00489705 0.0213162 0.00349623 -1.46584 -6.58445 -3.36686 1530 2 H 19.9132 15.2252 0.524332 0.00543485 -0.0243584 0.0206645 -7.40914 2.98905 -2.55489 1531 1 O 19.9474 1.07307 22.0037 0.00166453 0.00603728 0.000122479 3.32171 3.82931 -8.20101 1532 2 H 20.5997 0.355033 22.2463 0.0106823 0.0134272 -0.00190062 -1.41706 0.121791 1.89506 1533 2 H 20.0149 1.26787 21.0252 -0.00549531 0.00494045 -0.000669327 -0.535257 -4.71973 -1.3695 1534 1 O 17.8414 16.9705 20.498 -0.00253027 0.000687012 -0.00192391 -6.99497 -10.0179 6.34193 1535 2 H 17.9996 16.2977 21.2207 0.000944208 -0.00337031 -0.00634989 2.01485 1.04 1.18497 1536 2 H 17.3433 16.5403 19.7453 -0.00504463 0.00449113 -0.00254903 5.33601 -4.69732 -0.955886 ITEM: TIMESTEP 50088 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00495813 24.8294 0.00495813 24.8294 0.00495813 24.8294 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3277 23.0817 21.0222 0.00275086 0.00370466 0.00275222 -3.17381 16.7917 -5.56133 2 2 H 18.2764 23.3333 20.8309 0.00341267 -0.00525469 -0.00599999 -0.882725 -1.22306 -4.46641 3 2 H 17.2119 22.9413 22.0054 0.00588649 0.0237585 0.00605541 5.39192 -2.11388 -1.23925 4 1 O 2.26152 19.1387 19.3668 0.00241879 -0.00221236 0.00184352 8.13762 -4.4591 17.1846 5 2 H 2.28232 19.6073 18.4836 -0.000456641 -0.00523422 0.000115764 -6.30137 -5.82657 -1.89429 6 2 H 2.14524 19.8107 20.098 -0.00934944 -0.00100052 -0.00107708 -2.85866 2.89768 -2.94216 7 1 O 4.24065 2.96659 1.06778 0.00138299 -0.0027695 0.00410521 1.26658 -1.90603 3.66667 8 2 H 3.867 2.28795 1.70004 0.0109461 -0.0324499 -0.0220732 3.50225 -1.01294 -5.11214 9 2 H 3.53484 3.23597 0.412674 0.00489576 -0.00595932 -0.00108444 0.875068 3.24584 1.02338 10 1 O 6.78601 23.0502 24.6411 -0.00181515 0.00276008 -0.00859422 -9.53016 4.94133 -8.6757 11 2 H 6.64375 22.0864 0.0422736 -0.0175447 0.00394566 -0.013091 4.65894 1.54328 4.89575 12 2 H 7.61833 23.1453 24.0951 -0.00504812 -0.00932301 -0.0157385 -2.25105 2.16305 -1.72572 13 1 O 7.46693 2.5857 4.37342 -0.00170563 -0.00412508 -0.000326121 10.3834 -8.75429 0.0254675 14 2 H 8.42331 2.29469 4.34981 -0.00346908 -0.0090677 -0.012735 -0.312866 -1.64305 -4.82899 15 2 H 6.97839 2.06841 5.07601 0.00260144 -0.00807292 -0.000157982 2.97609 -1.06802 1.04195 16 1 O 17.8163 15.0349 22.6823 0.00824007 0.000989323 -0.0071487 0.944354 4.55568 -2.8725 17 2 H 18.6986 14.7483 23.0556 0.0046067 0.00547401 0.00501792 -2.27704 -1.5592 2.60605 18 2 H 17.458 14.317 22.0855 0.00872722 -0.0110375 0.00691428 -0.222544 2.16716 -0.799872 19 1 O 14.1116 22.4644 22.8087 -0.000565039 -0.00438208 -0.0088929 3.5646 -0.92941 -6.44028 20 2 H 14.4455 21.5706 23.1079 -0.0120481 -0.00565639 0.000308831 3.35685 3.46617 4.67552 21 2 H 13.5524 22.3533 21.9871 -0.027738 -0.00921041 0.0101992 0.815336 -3.14794 2.97994 22 1 O 16.6126 2.02065 22.0614 0.00216308 0.00552652 -0.00549547 -5.05517 -6.81874 -1.78905 23 2 H 16.0138 2.62555 21.5366 -0.0125339 0.00244408 0.00759975 1.71131 0.800698 0.914503 24 2 H 17.527 2.02374 21.6568 -0.00211649 0.0238119 -0.0151687 0.144871 2.00299 3.74648 25 1 O 1.18234 3.87443 0.233668 -0.00244952 0.00351873 0.00214987 -4.19303 -2.19593 3.13738 26 2 H 0.417642 3.49384 24.5382 -0.0124227 0.00715054 0.0140157 3.62006 -2.25163 -2.68611 27 2 H 1.28787 4.84337 24.8347 -0.0025597 0.00355594 0.00199698 -0.402994 -0.523613 -1.2986 28 1 O 6.29364 13.9819 3.75289 0.00279192 -0.00168956 -0.00539024 14.1194 -5.82602 -3.43844 29 2 H 6.70892 13.7261 2.87995 -0.0360467 -0.0313575 -0.0151898 -5.34088 -0.586245 3.80844 30 2 H 6.05467 14.9527 3.73649 0.00720591 -0.000881936 -0.0255933 -6.63488 -3.36657 -1.54719 31 1 O 8.98252 0.999737 21.5096 0.00123539 -0.00650953 -0.00298371 -4.8356 10.0225 -1.26286 32 2 H 9.10025 0.614854 20.5943 0.019324 -0.0093571 0.00047917 1.26991 4.8781 -0.688057 33 2 H 8.09029 1.44704 21.5709 0.00187136 -0.00227471 -0.0234245 -1.94584 -5.45325 2.3464 34 1 O 7.81919 8.83292 6.20517 -0.00333864 -0.00385492 0.000838047 5.46119 -12.7463 8.28253 35 2 H 8.53977 9.49941 6.01423 -0.00763194 0.00242428 0.00627223 -3.18446 2.08625 -1.31431 36 2 H 7.25745 9.1581 6.96584 -0.013075 -0.00783016 -0.00457835 0.0233575 -2.59442 0.537143 37 1 O 7.67635 8.95858 24.0364 0.000247222 0.001203 0.00452446 -21.8649 7.66244 -7.23356 38 2 H 7.1729 8.80134 0.0614678 0.000397151 0.0139396 0.00703479 4.62359 1.4072 2.72536 39 2 H 8.64937 8.7856 24.1887 -0.00361608 -0.0255187 -0.000769112 -2.26829 1.4589 -6.00229 40 1 O 17.1336 0.416776 15.5437 -0.00499429 -0.0027831 0.00308341 -1.51827 0.444447 -2.43257 41 2 H 17.4137 24.8169 14.6827 -0.00421208 0.0105959 -0.00330134 -0.628353 5.76213 -2.46924 42 2 H 17.9397 0.581062 16.1121 -0.00349044 0.0052676 -0.00126948 -0.363438 -1.05099 0.0798698 43 1 O 19.9269 1.88312 3.01187 -0.00171885 -0.000529225 0.00476675 -7.68509 -1.96075 13.5793 44 2 H 19.02 2.11225 2.6584 -0.00597805 -0.00417807 0.0131179 2.93096 1.37673 -6.07576 45 2 H 19.9525 0.915228 3.26174 0.0160452 -0.0091911 -0.030601 -1.78648 1.68418 -8.08383 46 1 O 23.6163 0.994406 6.31205 -0.00626624 -0.00296024 0.00416371 -5.87397 1.79835 -1.833 47 2 H 23.6295 0.439573 5.48025 -0.019252 -0.00709433 0.00663112 2.25425 3.69963 -1.84358 48 2 H 22.8986 1.68691 6.2394 -0.00353706 0.000510317 0.00948835 -0.199523 0.111805 0.50553 49 1 O 22.3558 8.96557 12.408 0.00497563 0.00456139 0.000183781 -1.77375 -2.20041 0.582049 50 2 H 22.3585 8.01194 12.1072 0.00380777 0.00859501 -0.0128442 -2.7962 -0.82066 3.85637 51 2 H 21.5058 9.15796 12.8984 0.00474607 -0.000827084 0.0020255 2.20022 3.03171 2.53033 52 1 O 2.57058 4.22807 22.1125 0.00105992 0.00309625 -0.000914013 -6.45606 -1.79246 -8.37906 53 2 H 1.70647 3.76641 22.3127 0.0033009 0.00149885 0.00535306 1.4171 -2.83962 0.220668 54 2 H 2.9347 3.89178 21.244 0.00478603 -0.00980801 0.00558098 1.29899 -0.043828 0.839859 55 1 O 5.35821 9.39548 4.193 0.000918665 0.00632866 0.00455927 -4.31835 1.4424 4.0938 56 2 H 6.1906 9.9495 4.20269 0.00227633 0.00467561 -0.0112645 0.392467 -2.13149 1.28031 57 2 H 5.0105 9.33268 3.25755 -0.00261062 -0.0145522 0.00720829 0.888134 0.395336 1.03643 58 1 O 11.3654 10.3773 8.31971 0.00315564 -0.00293919 -0.0056386 2.6679 -2.59455 1.84766 59 2 H 10.9908 9.99981 9.16653 -0.0161614 -0.0315014 -0.0268515 1.0524 1.20143 -3.61162 60 2 H 10.7193 10.224 7.57203 0.0153457 0.031909 -0.0233654 -0.185275 5.07119 4.83152 61 1 O 6.36393 14.0102 20.2014 0.00158554 0.00666741 0.00101681 -6.95582 15.0217 5.12367 62 2 H 6.18582 14.3646 21.1193 -0.00779953 0.0098939 -0.00197329 3.22337 -3.77795 2.5127 63 2 H 6.67129 13.0607 20.2645 -0.0226745 -0.000971272 0.00591791 6.26614 4.4055 -6.92349 64 1 O 19.7461 24.066 3.37661 -0.0019917 0.00719033 0.00090501 -0.487428 1.12609 -2.36907 65 2 H 19.6281 23.8318 4.34155 -0.00626838 0.00385589 -0.000364893 1.59863 0.294143 -0.0287373 66 2 H 18.9963 23.6733 2.8442 -0.00531921 0.017794 -0.00234929 0.569387 -1.72005 1.03436 67 1 O 20.8755 8.52844 0.0916244 0.00176401 0.0011019 -0.00436991 -0.747275 3.47886 -1.02669 68 2 H 21.4142 8.763 0.900768 -0.00794329 0.00425686 0.00123356 -4.93375 2.28566 2.11581 69 2 H 19.938 8.31446 0.365888 -0.00702186 0.0229499 -0.0172219 -0.235887 1.15933 -6.5087 70 1 O 4.53005 5.39324 2.71191 -0.00367912 0.00413317 -0.00622058 -7.62139 -0.562783 -20.0841 71 2 H 3.91188 6.07372 2.31858 -0.00428901 -0.00123807 -0.0147115 -0.520706 0.351916 0.225128 72 2 H 4.67753 4.65623 2.05239 -0.00312465 -0.00403824 0.00294934 -4.17999 -0.827917 -0.571846 73 1 O 24.0081 8.84704 2.70837 -0.0025184 0.00108 0.00529126 -7.93998 12.7691 -11.3466 74 2 H 24.4975 8.02497 2.99928 0.0155659 0.0113167 0.00406874 -4.76234 -1.39533 -3.54988 75 2 H 24.3322 9.63213 3.2361 -0.0096627 0.00992335 -0.00333074 -3.66717 -4.02725 7.36678 76 1 O 10.5126 14.2271 13.7695 0.00537908 -0.000344905 -0.000609195 -7.35773 -7.75258 11.4191 77 2 H 9.82268 14.3157 13.0512 -0.00440086 0.00794896 0.00972863 3.05789 6.81251 -0.76862 78 2 H 10.1948 14.6915 14.5961 0.0199289 -0.00326947 0.00669472 2.98349 3.84155 -1.25415 79 1 O 17.1918 10.0604 6.13828 0.00291554 0.00180399 -0.000753997 9.34352 -1.04177 -1.28461 80 2 H 17.3964 10.2889 7.09005 -0.0100428 -0.000979618 0.00273443 -8.91185 1.50988 1.04143 81 2 H 17.4248 9.10304 5.96782 -0.0126454 -0.00299749 0.00465926 -1.2731 -0.329974 3.34282 82 1 O 9.96526 14.3647 23.7249 0.00387926 0.00632195 -0.00270435 -1.31807 0.949435 2.30093 83 2 H 9.69834 14.6452 22.803 0.0219696 0.0243594 -0.00250788 -0.111369 2.23675 2.58003 84 2 H 10.2781 15.1634 24.2389 0.0204652 -0.00827826 0.00995895 1.76944 -3.78173 1.83883 85 1 O 9.86082 10.701 6.0166 0.00318868 -0.000333367 0.000272024 15.7472 -4.72984 2.47115 86 2 H 10.5569 10.098 5.62701 -0.00205545 -0.014558 0.0127052 0.397816 3.80205 -4.72704 87 2 H 10.0052 11.6337 5.68637 0.0311665 -0.00224046 0.00677208 -8.20381 -1.55078 -1.16855 88 1 O 17.4708 2.36603 1.7418 0.00305119 -0.00218177 0.00240946 18.8674 -15.1363 10.4282 89 2 H 16.6859 2.95828 1.56019 0.000910742 -0.00452017 0.00369751 3.83787 2.73626 1.70065 90 2 H 17.155 1.42775 1.88237 0.00517465 -0.00143145 0.0127139 -2.21912 -0.419944 -5.7629 91 1 O 21.1808 9.24813 2.70892 0.00206807 2.88012e-05 0.00816057 10.1121 1.91859 3.09996 92 2 H 22.1495 9.03336 2.83294 0.00016665 -0.00540335 0.0140894 0.7676 2.14605 0.923472 93 2 H 20.6249 8.49151 3.05309 -0.00376411 -0.00776905 -0.0181615 2.72577 2.61943 3.38689 94 1 O 7.39341 11.662 19.7599 -0.00289049 0.00474154 0.00254553 10.2727 -6.66145 -0.342443 95 2 H 7.0143 11.0724 20.473 0.009534 0.00374756 0.00842619 -2.69386 0.788016 -1.51773 96 2 H 6.95856 11.4488 18.885 -0.00201883 -0.00965278 0.00554669 2.97936 1.45815 -0.978921 97 1 O 0.704903 17.0894 20.4118 0.00183276 -0.00239829 -1.16413e-05 11.9159 0.663995 1.53851 98 2 H 24.5998 17.3415 20.1428 -0.000494084 -0.00967022 0.00102832 0.0329612 -5.553 -1.92107 99 2 H 1.34456 17.7909 20.0978 -0.0056162 0.00952134 0.0112628 -2.70882 0.990946 -2.16329 100 1 O 9.57123 15.9904 16.2512 0.00192892 0.00109265 -0.000640346 -7.13904 -5.27255 3.37414 101 2 H 10.5238 15.9912 16.5553 -0.00571206 -0.00541331 0.023582 -0.501052 -1.08832 -5.25464 102 2 H 9.1199 15.1574 16.5709 -0.00814189 -0.0024345 -0.023872 3.79279 -1.53487 -2.03134 103 1 O 1.31842 10.3311 18.3684 0.00116522 -0.000789162 0.00802593 4.25132 -0.536174 -0.949775 104 2 H 2.16285 10.8316 18.1778 0.00283687 0.000286092 0.017965 -0.265263 0.793252 1.32987 105 2 H 0.555624 10.9749 18.4282 -0.002814 -0.00322134 -0.0157964 0.785945 -1.47374 -2.59502 106 1 O 3.42339 16.9746 23.3275 0.000704241 0.00403344 0.00126612 -4.6531 -9.29901 -4.85509 107 2 H 2.68273 17.1115 23.9852 0.00303787 0.00875614 0.00299587 1.31367 0.91136 0.997295 108 2 H 3.1295 16.3269 22.6247 -0.00511511 0.00602564 0.00178385 -2.44915 -0.76387 0.966995 109 1 O 19.4817 9.79951 10.437 -0.00465987 0.000169083 -0.00203655 2.02469 4.77357 -0.712933 110 2 H 18.9072 9.47335 11.1876 0.00442771 -0.00767544 0.00159134 0.127016 1.38406 -0.150494 111 2 H 19.9205 9.01998 9.99014 -0.0037292 0.00540893 -0.0103921 -3.37226 -0.442838 -1.53277 112 1 O 13.3842 14.1935 17.0155 -0.004011 0.00947947 0.000974402 -0.212286 -12.1044 13.5653 113 2 H 13.6141 13.6132 17.7967 -0.00157933 -0.00199744 -0.0081832 -2.10684 0.719984 1.81977 114 2 H 13.0436 15.0746 17.3436 0.0210143 0.0140682 0.0148166 1.27685 -1.46145 -2.25565 115 1 O 16.9406 9.5057 3.49057 -0.000233979 -0.000806461 -0.00620707 -0.850588 4.85618 -1.88703 116 2 H 17.5347 9.87477 2.77588 0.00625407 0.0138918 0.00668972 1.23807 -2.37248 1.07838 117 2 H 17.1246 9.9769 4.35315 -0.00630825 -0.020182 0.0057236 4.66952 -4.74646 0.0171892 118 1 O 21.5294 10.7956 22.9853 0.0058372 -0.00408603 0.00631513 -3.67187 7.98553 14.7742 119 2 H 21.1044 10.1859 23.6543 -0.0163217 -0.00179622 -0.00556684 4.0983 -3.85367 -2.67484 120 2 H 21.0424 10.7265 22.1147 0.0177226 0.0131806 -0.00177208 6.23991 -4.76825 -0.802045 121 1 O 23.0577 15.3624 4.54325 -0.00103908 0.000995673 0.00557311 -1.46252 3.22285 1.2642 122 2 H 23.5173 14.8438 5.26415 -0.018631 -0.0313377 -0.00640829 -4.42737 1.29971 -1.45227 123 2 H 23.6741 15.4664 3.76276 0.0144124 0.0270869 0.0211734 2.66189 -5.00792 5.22613 124 1 O 17.8135 10.3674 22.6842 0.0021977 0.000165369 0.00181083 -6.77487 -7.31031 6.0072 125 2 H 16.9137 10.7333 22.9214 0.0105996 0.0201363 0.00309042 0.600381 0.94949 -2.91499 126 2 H 17.7441 9.83127 21.8429 -0.0150561 -0.0161474 0.0135695 -0.326421 -0.973523 2.77172 127 1 O 2.81524 13.8312 23.9994 0.00305466 -0.0072904 0.00296596 3.47814 8.18303 -1.11367 128 2 H 2.90503 14.5969 24.6363 -0.00827576 -0.00948034 0.00727554 -1.84724 -1.99953 2.58469 129 2 H 2.38855 14.1499 23.1531 0.0201587 -0.00382485 -0.00441924 1.01263 3.31848 1.67165 130 1 O 8.10905 17.1373 24.3549 -0.00172468 0.00395819 0.00244171 6.14238 10.9271 -2.67475 131 2 H 8.76842 17.159 0.281925 -0.0077963 0.0148382 0.0075342 -0.0816409 0.254488 -0.396546 132 2 H 8.59749 17.1491 23.4825 0.00524194 -0.00317971 0.0061899 0.815364 -5.32198 0.369155 133 1 O 16.0348 6.7443 21.0189 -8.93162e-05 -0.00126193 -0.00276898 5.97483 -0.34683 14.0153 134 2 H 15.2996 7.23994 21.4813 0.00585967 -0.00725253 0.0133008 -6.4349 -4.52762 -6.97763 135 2 H 16.3372 5.98411 21.5939 0.0126917 -0.00413845 -0.0131707 -3.70969 0.0959449 1.91982 136 1 O 13.3709 5.24888 17.7072 -0.000785952 -0.00345658 0.00162238 -15.8858 4.02127 6.41575 137 2 H 13.3499 6.12045 18.1969 -0.0230728 -0.0133628 0.0184873 3.08269 0.336963 -4.01135 138 2 H 12.513 5.12612 17.2084 0.00181351 -0.0162901 0.000181467 0.539284 2.90568 -1.94946 139 1 O 18.3826 18.5491 1.43088 -0.00442099 -0.00134911 -0.00213184 -8.26707 -5.02525 12.0748 140 2 H 17.412 18.5464 1.19012 -0.00165278 -0.00242886 -0.0134393 1.78198 -3.61473 -6.8643 141 2 H 18.7348 17.6136 1.40576 0.00301209 0.00195452 -0.0223698 5.51513 3.31408 -1.83982 142 1 O 16.1033 4.72712 23.3531 0.000473684 -0.000710193 -0.000688663 0.746922 -1.15465 -10.3532 143 2 H 16.414 3.80213 23.5717 -0.0019006 0.00334058 0.0201464 0.583178 0.652005 -3.62196 144 2 H 15.1329 4.81469 23.5779 0.0045334 0.0116856 0.0122949 0.356096 -0.189417 -3.14191 145 1 O 23.4146 14.803 17.6414 -0.00225224 -0.00113967 0.00210399 -15.3527 8.21142 8.56579 146 2 H 24.3806 14.8908 17.3986 -0.00212201 0.00750119 0.00553505 -2.97644 6.15438 -4.31373 147 2 H 23.1557 15.5494 18.2544 -0.0104099 -0.00501807 0.00347143 -2.0768 -1.34138 1.9184 148 1 O 24.3579 5.06922 5.99319 0.00747976 -0.00318168 0.00403126 -10.4489 -9.39798 -2.4765 149 2 H 24.4262 5.05952 6.99077 5.26297e-05 -0.00823381 0.0045602 1.81012 6.36866 -0.511833 150 2 H 0.380338 4.71385 5.59771 0.0152389 0.0104948 0.00830308 3.28822 10.0261 0.539621 151 1 O 14.2712 17.8316 3.17311 0.00885664 -0.00320688 0.00402342 2.54826 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-0.00511758 -0.012619 0.0260735 -1.45225 0.180092 1.86439 1389 2 H 11.5626 0.629832 14.9895 -0.000222953 -0.0046991 0.00512671 -1.20374 -0.647444 1.6575 1390 1 O 19.2935 12.3157 21.6498 0.00517013 -0.00364331 0.000930687 6.28807 4.03202 -0.907319 1391 2 H 18.951 11.4237 21.9448 0.0132511 0.00073223 0.0237379 -6.37793 5.05127 1.43926 1392 2 H 19.4897 12.8794 22.4521 0.00886644 0.0153493 -0.0132553 3.6167 -0.0598533 -2.42098 1393 1 O 6.27329 1.75046 21.853 0.00505415 -0.00414539 -0.0070171 -15.0547 -8.80107 -3.12811 1394 2 H 6.41673 2.15118 22.7579 -0.0113276 0.0138935 -0.0123514 6.26881 6.03217 -5.98854 1395 2 H 5.46446 1.16283 21.8731 -0.0338305 0.0484297 -0.0269852 12.4388 0.28561 -0.828126 1396 1 O 3.73165 14.2846 19.7106 0.00155838 -0.00815142 0.000667865 -4.55596 6.90113 5.16121 1397 2 H 3.56566 15.2545 19.5327 -0.0146557 -0.00780441 0.0170593 4.35432 -2.11041 -10.2949 1398 2 H 4.71664 14.1166 19.749 0.00455794 0.00457323 -0.0188407 -2.23964 -2.83014 0.10051 1399 1 O 15.1144 2.022 14.2681 -0.000521603 -0.00380465 -0.00503651 8.26479 9.45185 -7.74439 1400 2 H 14.6843 2.75867 14.7899 0.000671311 -0.0240209 0.0244723 0.290322 -7.51434 4.73687 1401 2 H 15.8303 1.59587 14.821 0.00601737 -0.0201629 -0.0260608 -3.2579 -5.73033 -3.85721 1402 1 O 15.5268 3.90976 1.43868 0.0097094 -0.00140653 -0.00315093 -23.0342 12.6563 -6.45133 1403 2 H 15.1629 3.4067 0.654836 -0.000469742 -0.00632554 0.00466252 -1.49377 -0.720853 1.23675 1404 2 H 14.7773 4.36346 1.92065 0.0161497 0.00322549 0.00262538 -1.19928 0.983295 -0.781573 1405 1 O 11.2556 12.1509 0.393786 -0.00531217 -0.00683389 0.00512176 -9.31312 3.06328 2.99922 1406 2 H 10.8186 12.8542 24.6577 -0.00483112 0.000523655 0.0138726 2.49094 0.689723 -0.927034 1407 2 H 11.33 12.4748 1.33686 -0.00626247 -0.0191623 0.00949521 -1.77432 0.426255 -0.293535 1408 1 O 2.07166 13.2909 15.6614 -0.00113309 0.00168654 0.00206307 0.837775 -10.5266 5.31512 1409 2 H 1.23374 12.9081 15.2726 0.00127246 -0.00565766 0.00395075 1.23622 1.0717 -3.38959 1410 2 H 2.86314 12.9304 15.168 -0.000347091 0.0270954 -0.0152236 -1.14674 9.26458 -4.09628 1411 1 O 15.6687 6.9075 3.96637 0.00546506 -0.00676385 0.00437671 5.24451 -3.82721 -10.7221 1412 2 H 16.3985 6.32987 3.60072 0.018887 0.00920419 0.00579907 1.64212 0.440414 3.89818 1413 2 H 15.9316 7.86875 3.88404 -0.0126616 -0.00119373 0.0108171 0.7976 -1.24072 1.53635 1414 1 O 21.8215 24.0383 22.7223 0.00475837 -0.000982465 0.00107492 -4.97508 18.7488 10.3951 1415 2 H 22.0401 23.8956 23.6876 -0.0112954 0.0154732 0.00724474 7.32911 -1.60856 -2.96598 1416 2 H 21.3779 23.2202 22.3566 -0.00779914 0.000378563 0.0130421 5.03806 0.576259 -2.33202 1417 1 O 9.29904 21.3593 20.3816 0.00462348 -0.00110384 0.00132364 -2.03458 -9.6534 0.346186 1418 2 H 10.2561 21.4296 20.6628 0.00391211 -0.0221194 0.00926199 -1.23258 2.51565 -1.52253 1419 2 H 9.15811 20.4996 19.8908 -0.00979938 0.0027722 -0.001457 2.35921 0.0368517 -0.579513 1420 1 O 23.656 0.635432 21.4126 -0.00109654 0.00185857 -0.0066164 -1.59766 6.0791 -1.56823 1421 2 H 23.2491 1.08255 20.6161 -0.00805865 0.0140788 0.00371089 0.396062 -3.36007 -1.46397 1422 2 H 22.9523 0.119699 21.9011 0.00235236 -0.00265399 -0.00629775 0.970288 -1.98948 -1.331 1423 1 O 3.7657 19.4738 22.6055 -0.00100271 0.00287105 -0.00367811 10.2303 -5.69749 -10.3388 1424 2 H 3.10668 19.8611 21.9609 -0.0179036 0.000734579 0.0122642 -1.61497 1.27251 4.76288 1425 2 H 3.45756 18.5668 22.8926 -0.00566571 0.0137927 0.0259511 4.1918 2.14729 2.32016 1426 1 O 13.0849 10.3988 24.3179 0.00696438 0.00381069 0.000487167 -12.0295 -14.5308 -1.61047 1427 2 H 12.1762 10.8008 24.4306 0.00563145 -0.00400705 0.0180843 7.25789 12.3615 8.44983 1428 2 H 13.3524 9.93738 0.339242 0.0177829 -0.0132423 -0.0121879 1.4377 -1.87773 -3.00486 1429 1 O 5.26805 21.6407 15.0815 -0.00125646 -0.00167405 -0.000458075 5.82459 1.63335 -1.71798 1430 2 H 5.08943 22.6029 15.2868 -0.0145551 -0.00784312 0.0171556 -4.23045 -1.46586 -3.19459 1431 2 H 5.05088 21.4586 14.1225 0.0003612 0.0126296 -0.00361732 -1.73001 -4.24011 1.79549 1432 1 O 12.2009 15.2894 11.8304 0.000707501 -0.00330428 0.00551039 11.6892 -7.92695 -7.22115 1433 2 H 11.4897 14.7018 12.216 -0.0213037 0.0255475 0.00889372 -0.319367 7.47955 1.30185 1434 2 H 13.0582 15.1429 12.3239 -0.0118805 -0.0116467 0.0250071 -1.20976 1.09488 0.320938 1435 1 O 6.15357 15.4311 24.3435 -0.00731221 0.00149475 0.00468328 -10.1717 -6.15804 -5.14854 1436 2 H 6.8776 16.1021 24.1841 0.00875984 -0.0181236 -0.00536981 -1.03864 -0.809425 7.71832 1437 2 H 5.26994 15.8294 24.0978 0.00163352 0.020611 0.00332304 1.2621 2.37434 1.91934 1438 1 O 3.52686 12.179 17.868 -0.00055459 -0.000414071 -0.00567422 -7.1133 -3.77318 -1.92537 1439 2 H 3.01212 12.5133 17.0786 0.00697543 -0.00485574 -0.0125423 1.33395 3.66334 0.815952 1440 2 H 3.32204 12.7477 18.6646 -0.00255475 0.00861193 -0.0125625 7.26261 2.68611 -0.703666 1441 1 O 24.5568 21.7493 23.0645 -0.000181619 -0.000469538 -0.00187526 -9.18776 3.75765 4.74433 1442 2 H 0.604868 22.2354 23.0171 -0.0015711 0.00155391 -0.00800372 0.604822 -2.03905 2.10455 1443 2 H 23.973 22.1788 23.7535 -0.00535232 0.0127576 -0.0144192 -0.391977 -0.330837 -0.5219 1444 1 O 3.21351 15.7435 1.19306 0.0061187 0.00479591 -0.00210309 6.22627 -0.0923682 2.50614 1445 2 H 3.16909 16.742 1.16503 -0.00197975 0.00526012 0.0256017 -6.36513 -2.37208 0.284615 1446 2 H 3.97345 15.4599 1.77787 -0.0109941 -0.00549446 0.0152194 -2.80006 1.37067 2.00097 1447 1 O 6.10464 18.9776 24.4526 -0.00134185 -0.00113792 0.00195614 -6.98907 0.431311 0.443751 1448 2 H 5.555 18.8606 23.6255 0.0170648 -0.0119967 -0.00882376 -0.806977 2.79577 1.6143 1449 2 H 6.91066 18.3879 24.4034 0.0048636 0.00544166 0.0232812 -2.17051 0.148821 -2.39896 1450 1 O 9.80262 17.3803 11.9653 0.00186413 -0.000150406 0.00686402 5.80387 13.245 0.933315 1451 2 H 9.53155 16.8995 12.7992 0.00488182 -0.0138643 -3.29148e-06 -1.95896 -1.36649 -2.73817 1452 2 H 9.15022 18.1143 11.7768 0.000458747 0.0022188 0.0206052 -1.41421 -1.95637 -1.8468 1453 1 O 6.7415 8.92412 1.64916 0.00260631 0.0088393 -0.00185774 3.42992 2.07859 13.3368 1454 2 H 6.89902 8.22037 2.34185 0.00238627 0.0206588 0.010291 0.937483 -0.0733893 -0.608023 1455 2 H 7.46225 9.61492 1.70593 -0.00790369 0.0198222 -0.000896676 1.46333 -1.76436 -2.748 1456 1 O 16.5389 13.7729 20.4502 -0.0051128 -0.00672461 0.000690285 2.74983 -3.13397 6.51995 1457 2 H 16.9013 12.856 20.2834 0.0169378 0.00013674 0.01037 -3.3007 1.18377 -5.32425 1458 2 H 15.6291 13.7025 20.859 -0.00713928 -0.0242274 -0.00670037 0.327914 -0.275456 -1.54103 1459 1 O 20.7663 13.9982 16.6541 5.05125e-05 -0.000936807 0.00398969 3.08341 2.36139 5.59641 1460 2 H 20.4655 13.6602 17.5458 0.00920861 -0.00365377 0.00612737 -4.11792 6.39989 0.942748 1461 2 H 21.6697 14.4174 16.744 -0.00452535 0.0102578 -0.00158761 -1.01028 1.19914 2.20729 1462 1 O 13.9072 8.77539 1.56936 -1.05297e-05 0.00464071 -0.00865606 14.0196 -5.73544 -5.10907 1463 2 H 14.2604 9.22478 2.38984 -0.00127874 -0.00478659 -0.00286418 -2.10068 3.81292 -1.75617 1464 2 H 14.6081 8.16953 1.19322 -0.0224729 -0.0408437 0.0226962 -7.47166 2.00832 3.23523 1465 1 O 23.7227 9.05152 20.2703 0.00631791 0.00105576 0.00765173 -6.24339 -2.14681 -6.60726 1466 2 H 22.7354 9.09429 20.4235 0.00184217 -0.00337785 -0.0192887 2.71429 0.983894 6.87166 1467 2 H 23.988 8.10893 20.0678 0.0119114 0.0069659 -0.0129393 1.34904 0.254709 6.16846 1468 1 O 3.56874 0.631983 2.45051 -0.00307727 0.00658375 0.00390276 5.99701 3.25892 -3.7164 1469 2 H 3.02491 0.557012 3.28629 -0.00824362 0.00353444 0.000329414 -3.14779 -1.67867 -2.90433 1470 2 H 4.28711 24.7609 2.45678 -0.0042631 0.00528288 0.00490465 2.8778 2.91209 3.12844 1471 1 O 21.5912 23.3895 13.2525 0.00025204 0.00458788 0.00484313 -12.8071 2.60858 -12.8974 1472 2 H 21.9218 23.8814 12.4472 -0.0109661 0.00846962 0.00251115 6.28392 -2.74454 0.833689 1473 2 H 22.1227 23.6655 14.0533 0.0160974 -0.00446164 -0.00250002 -0.0703819 -6.25932 -0.32329 1474 1 O 10.9017 17.253 4.94837 -0.00114828 -0.00167131 0.00661744 -5.33623 -1.3381 -4.25552 1475 2 H 11.178 16.3022 5.08842 -0.0217175 -0.00834334 0.00236847 0.626397 1.72743 1.39314 1476 2 H 9.98965 17.2783 4.53925 0.010726 0.0194619 -0.0187197 2.19103 -2.14638 1.34438 1477 1 O 9.09813 16.3775 21.8951 -0.00731777 0.00424352 0.00426722 4.77087 2.65361 -11.6808 1478 2 H 9.98689 16.7336 21.6066 0.0030677 -0.0161391 0.0109327 -0.0903055 -1.46985 0.967158 1479 2 H 8.48688 16.3273 21.1053 0.00712659 -0.0105484 -0.00605445 -0.164126 0.75781 1.28305 1480 1 O 11.5991 9.27698 21.9612 -0.0031516 0.000901602 -0.00254993 1.40571 3.08347 -0.540908 1481 2 H 10.8788 9.68782 21.4024 -0.00900193 0.0024257 0.00600603 0.906223 1.32695 0.313578 1482 2 H 11.8515 9.90709 22.6955 0.0119981 0.00340946 -0.00986866 6.06974 2.61083 -5.1958 1483 1 O 10.1485 8.53167 24.0058 0.004144 -0.00680066 -0.00717216 11.6976 -9.95808 12.429 1484 2 H 10.6341 8.44805 0.05145 0.00776327 -0.00274937 -0.00874247 3.57933 3.34159 -0.574872 1485 2 H 10.8104 8.57991 23.2579 0.000847444 -0.0220662 -0.0111567 -2.02482 1.24656 -0.630678 1486 1 O 20.9259 21.9509 21.6716 -0.00181004 -0.00791021 -0.00527496 -2.52865 -17.5759 -5.96972 1487 2 H 20.583 21.1176 22.1052 0.00569614 -0.00745228 0.00169427 -7.13098 3.23508 1.73059 1488 2 H 20.4448 22.0993 20.8077 -0.00928678 -0.0147367 -0.00235676 0.860359 0.89856 -0.227458 1489 1 O 4.16996 21.4789 18.9291 -0.00532855 -0.00367421 0.0012013 -18.2138 1.19061 1.6301 1490 2 H 3.94606 20.603 18.502 -0.00033952 -0.00523512 0.00166358 4.39541 -0.725364 -0.87359 1491 2 H 4.35382 21.338 19.9019 0.0138966 -0.00487284 -0.00255391 0.664297 0.910345 -1.12793 1492 1 O 1.98343 24.6588 0.480484 0.00176917 3.89838e-05 0.00260832 -0.556708 6.85388 -4.11108 1493 2 H 2.66971 0.269032 1.06359 -0.00294231 -0.00466339 0.011732 -2.37826 -3.5565 4.84495 1494 2 H 1.06922 0.0569305 0.819006 -0.000609271 -0.0223663 0.0111229 -0.647879 0.727728 -6.40623 1495 1 O 12.1883 16.6208 15.6706 -0.00244578 0.00228029 0.00309207 2.39957 -0.0601634 13.3517 1496 2 H 12.0388 17.1034 14.8076 -0.0127295 -0.00855854 -0.00124105 1.78957 -6.27805 -2.20796 1497 2 H 12.5456 17.2594 16.3521 -0.0221395 0.0174431 -0.000706393 2.32096 2.0186 -4.51049 1498 1 O 3.82861 16.8194 18.7007 0.0017601 0.00399682 0.00147604 0.293159 4.03924 0.331628 1499 2 H 3.45542 17.6823 19.0413 -0.00433095 3.9911e-06 0.00507938 -3.67147 -0.604125 -2.47605 1500 2 H 4.27933 16.9751 17.8218 -0.0197872 0.0064058 -0.00922958 1.86537 -0.785828 2.44819 1501 1 O 10.8537 4.57586 16.0608 0.00214476 0.00785123 0.00108354 10.8287 8.71873 7.93421 1502 2 H 10.2366 4.14374 16.7182 -0.0230792 0.0164862 -0.0168661 -0.271601 -1.40957 -5.55563 1503 2 H 10.4631 5.44537 15.7587 0.0260284 0.0163205 -0.00568582 -3.0404 -4.72839 -4.19256 1504 1 O 9.56595 18.5724 19.2528 -0.00268091 0.00154234 0.00466519 1.32108 8.24339 2.1045 1505 2 H 10.5354 18.3854 19.0944 -0.00162231 0.00880887 0.0021467 -0.811427 -3.7949 1.01838 1506 2 H 9.03629 17.738 19.1008 0.00464877 -0.00581131 0.0191103 -2.61842 2.65155 3.22115 1507 1 O 17.9807 8.51303 0.146126 -0.00187566 0.000527469 -0.00216564 4.53481 2.95814 -5.32568 1508 2 H 17.0579 8.16333 0.307484 0.0078698 -0.0186453 0.0122623 3.30286 -2.83732 0.0105685 1509 2 H 17.9704 9.13033 24.184 -0.0274771 0.00237328 -0.000437826 -2.55961 -2.00281 0.0801489 1510 1 O 20.0757 14.0555 23.8485 0.00304938 -0.00678515 -0.00543955 0.664535 -0.446932 5.44885 1511 2 H 20.6367 13.5032 24.4651 0.0108535 0.0112633 0.00374072 2.03521 -1.23973 -4.48737 1512 2 H 20.669 14.6043 23.2597 -0.00478668 0.00097775 -0.00619235 -3.35885 -1.05588 -3.44608 1513 1 O 23.1598 23.9318 15.2517 -0.00493184 0.00829354 -0.00202635 -0.00576629 10.2823 9.0766 1514 2 H 23.2843 0.0816188 15.4395 -0.0132497 0.0085812 0.00237811 6.77155 -0.19154 -1.01058 1515 2 H 23.0161 23.4424 16.1118 0.00376405 0.00249907 -0.00379998 0.195424 2.86182 1.48726 1516 1 O 11.9118 21.2399 20.9213 -0.00306835 0.00160029 0.00331691 8.31191 -2.95378 2.92829 1517 2 H 12.3056 20.3682 20.6295 0.00100082 0.00586811 -0.00413441 5.54197 1.57899 2.6232 1518 2 H 12.315 21.9831 20.3874 -0.0126648 0.00722109 0.00381599 -7.7539 0.0193646 -5.10168 1519 1 O 24.1377 0.504012 3.47991 0.00248814 -0.00162629 -0.00294437 -17.7932 -19.4029 5.51314 1520 2 H 23.3519 0.961727 3.06415 0.0109764 -2.27194e-05 -0.0173233 3.1607 2.01772 -2.4109 1521 2 H 24.0587 24.341 3.34365 0.00155823 -0.00175585 -0.0019058 -1.64376 -0.298037 -5.59548 1522 1 O 11.2205 16.6597 0.593856 -0.000169695 -0.00667628 0.00298328 -6.3608 6.80494 2.51795 1523 2 H 10.7373 17.1452 1.32244 -0.00809051 -0.0011599 -0.00586768 -0.932037 0.356751 -0.786111 1524 2 H 11.8631 17.2825 0.147647 -0.0275197 0.00214522 -0.0242387 -1.00247 -5.13237 0.116788 1525 1 O 1.83966 22.9436 18.3195 -0.00605932 0.0060317 0.00251561 6.67132 -4.83458 -3.3728 1526 2 H 2.02169 23.8237 18.7578 0.00074607 0.0129669 -0.0141162 -1.42041 0.213906 -2.65207 1527 2 H 2.64386 22.3556 18.4058 0.00107844 0.0131478 -0.0147288 -1.26029 -0.621579 1.52725 1528 1 O 19.6792 15.9713 1.13718 0.00546527 -0.00531489 -0.00224317 -0.523331 14.0113 -8.38419 1529 2 H 20.0677 15.8245 2.04681 0.0043135 0.0184541 0.0021973 -1.34804 -7.21535 -2.89316 1530 2 H 19.9167 15.2014 0.545033 0.00234112 -0.0230654 0.019459 -7.49936 3.25163 -3.26314 1531 1 O 19.9488 1.0797 22.0032 0.00175739 0.00613942 -9.54204e-05 3.76798 3.93739 -8.46384 1532 2 H 20.6097 0.36906 22.2443 0.0100195 0.013389 -0.00111169 -1.78147 -0.312041 1.90701 1533 2 H 20.0089 1.27236 21.0238 -0.00573085 0.0028957 -0.00124807 -0.59711 -5.13438 -1.41866 1534 1 O 17.8386 16.9709 20.4958 -0.00270842 0.000422906 -0.0017551 -6.61133 -10.1847 6.58133 1535 2 H 18.0007 16.2944 21.2141 0.00174466 -0.0029204 -0.00582689 1.8414 1.12924 1.33779 1536 2 H 17.3391 16.5436 19.7422 -0.00289435 0.00256568 -0.00292671 5.02665 -4.58177 -0.862676 ITEM: TIMESTEP 50089 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00526915 24.8291 0.00526915 24.8291 0.00526915 24.8291 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3303 23.0854 21.0246 0.00267281 0.00415035 0.0025967 -2.80985 17.2725 -6.34788 2 2 H 18.2795 23.3276 20.8238 0.00303717 -0.00580536 -0.00780188 -0.927665 -1.42837 -4.21335 3 2 H 17.2188 22.9643 22.011 0.00812397 0.0226691 0.00553269 5.38666 -3.14318 -1.28138 4 1 O 2.2643 19.1362 19.3687 0.00261808 -0.00231876 0.00228675 7.09014 -3.66563 16.702 5 2 H 2.28081 19.6006 18.4832 -0.00297051 -0.00765363 -0.000639371 -5.81076 -5.82879 -1.74413 6 2 H 2.13556 19.8102 20.0961 -0.0103726 0.000148853 -0.00226462 -2.06771 2.64057 -2.77929 7 1 O 4.24226 2.96403 1.07222 0.00141808 -0.00283426 0.00419814 1.40993 -3.03191 3.41786 8 2 H 3.87889 2.25555 1.67717 0.0123717 -0.0326011 -0.0240769 3.3628 0.295334 -4.53433 9 2 H 3.54014 3.23091 0.412103 0.00521501 -0.00460772 -0.00061519 0.661475 3.26848 1.23792 10 1 O 6.78421 23.0527 24.6321 -0.00206456 0.00288989 -0.00881527 -9.5341 4.97144 -8.18221 11 2 H 6.62732 22.0905 0.0305085 -0.0156416 0.00450944 -0.0111502 4.51657 1.17174 4.45977 12 2 H 7.61293 23.1361 24.0787 -0.00597486 -0.00842819 -0.0164454 -2.21241 2.15154 -1.67489 13 1 O 7.46549 2.58171 4.37329 -0.0014298 -0.00435402 -0.000330311 10.7205 -8.73127 -0.344086 14 2 H 8.41988 2.28554 4.33628 -0.00361999 -0.00970383 -0.014605 -0.413028 -1.41885 -4.17661 15 2 H 6.98174 2.06037 5.07625 0.00378498 -0.00844581 0.000271811 2.72554 -0.725851 1.02893 16 1 O 17.8245 15.0358 22.6749 0.00826397 0.0011082 -0.00721634 0.838833 4.53052 -2.26117 17 2 H 18.7026 14.7534 23.0609 0.00364529 0.00480611 0.00606757 -2.35676 -1.66073 2.44965 18 2 H 17.4665 14.3064 22.092 0.0085913 -0.0100873 0.0065172 -0.435353 2.4152 -1.11573 19 1 O 14.111 22.4597 22.7994 -0.000490507 -0.0044065 -0.00905228 2.13838 -0.914025 -5.70052 20 2 H 14.4341 21.5654 23.1089 -0.0104959 -0.00418549 0.00214294 4.12606 3.62287 4.16145 21 2 H 13.5248 22.3432 21.9977 -0.0273159 -0.0104985 0.0114163 1.22757 -3.05516 2.88085 22 1 O 16.6146 2.02635 22.0557 0.00202805 0.00534866 -0.00554188 -5.28384 -6.81346 -1.73024 23 2 H 16.0015 2.62841 21.5442 -0.0118339 0.00280306 0.00799764 1.6655 0.928073 1.00002 24 2 H 17.5248 2.04822 21.6421 -0.00206988 0.0245993 -0.0136261 0.0804314 1.7827 3.69148 25 1 O 1.18012 3.87814 0.236164 -0.00255483 0.00346515 0.00223033 -3.8475 -1.92112 3.00466 26 2 H 0.406271 3.50075 24.5514 -0.0109189 0.00618904 0.0128342 3.62982 -2.3835 -3.01149 27 2 H 1.2855 4.847 24.8361 -0.00275874 0.00334625 0.00145887 -0.555133 -0.487935 -1.29479 28 1 O 6.29677 13.9801 3.74767 0.00314413 -0.00185415 -0.00550439 12.8015 -6.75233 -5.26257 29 2 H 6.67191 13.6945 2.86579 -0.0379952 -0.0314268 -0.0134379 -4.03517 0.263431 4.63771 30 2 H 6.06066 14.9511 3.7108 0.00451243 -0.00225589 -0.0259167 -6.34528 -3.25307 -0.00204059 31 1 O 8.98378 0.993644 21.5064 0.00112339 -0.0062368 -0.00301908 -3.7363 10.8705 -1.42551 32 2 H 9.11992 0.606804 20.5944 0.0196902 -0.00738076 0.000199464 0.487899 4.64749 -0.659781 33 2 H 8.09187 1.44391 21.5477 0.000992028 -0.00461489 -0.0222772 -2.29156 -5.82143 3.18969 34 1 O 7.81604 8.82898 6.20627 -0.0031993 -0.00418316 0.00105095 5.2138 -12.3355 7.99501 35 2 H 8.53157 9.50234 6.02039 -0.0089343 0.00324325 0.00571541 -3.08789 1.85889 -1.37069 36 2 H 7.24451 9.14981 6.96151 -0.0130231 -0.00890898 -0.00433003 0.231072 -2.60085 0.6609 37 1 O 7.67643 8.95997 24.0405 -0.000324658 0.0013771 0.00433137 -21.8717 5.64519 -7.55774 38 2 H 7.17438 8.81566 0.069378 0.00240511 0.0145056 0.00819267 5.05096 1.31509 2.8511 39 2 H 8.64538 8.76047 24.1864 -0.00448774 -0.0245719 -0.00321542 -1.93028 3.11167 -5.78421 40 1 O 17.1285 0.414299 15.5467 -0.00503113 -0.00276916 0.00300361 -1.27229 0.637382 -3.68721 41 2 H 17.4093 24.8284 14.6788 -0.00447997 0.0129346 -0.00425008 -0.660963 5.50211 -2.10082 42 2 H 17.936 0.586409 16.1107 -0.00366753 0.00485263 -0.001206 -0.488629 -0.950212 0.226422 43 1 O 19.9249 1.88283 3.01705 -0.00190666 -0.000593973 0.005115 -6.66847 -2.98801 13.0281 44 2 H 19.0144 2.10861 2.6705 -0.00473408 -0.00345637 0.0105403 3.06475 2.10199 -6.348 45 2 H 19.9679 0.906674 3.22969 0.0152238 -0.00826235 -0.0336095 -2.17633 2.79385 -6.40149 46 1 O 23.6096 0.991756 6.31634 -0.00641653 -0.00292093 0.00412339 -5.58573 1.2239 -1.27297 47 2 H 23.6104 0.433546 5.48667 -0.0183012 -0.00556158 0.00583393 2.33332 3.68785 -1.99972 48 2 H 22.8947 1.68771 6.24914 -0.00357298 0.00058763 0.00968298 0.0276834 0.260525 0.429002 49 1 O 22.3605 8.97019 12.4082 0.00492718 0.00449981 0.00020465 -1.95908 -2.53425 1.01294 50 2 H 22.3615 8.02048 12.0951 0.00260924 0.0082352 -0.0112774 -2.97984 -0.915919 3.69702 51 2 H 21.5108 9.15784 12.9009 0.00566549 0.000420789 0.00310691 2.2281 2.98106 2.67939 52 1 O 2.5718 4.23135 22.1112 0.000888755 0.00303899 -0.0011273 -6.63966 -2.60297 -7.92707 53 2 H 1.71034 3.76753 22.3179 0.00388331 0.000321443 0.00541586 1.38795 -2.83385 0.0801006 54 2 H 2.93999 3.88217 21.2496 0.00529964 -0.00968952 0.00587441 1.17406 0.618096 0.572052 55 1 O 5.35925 9.4019 4.19782 0.000811371 0.00635398 0.0046593 -3.89208 0.459416 3.53099 56 2 H 6.19312 9.95379 4.19189 0.00240725 0.00385045 -0.0106507 0.237506 -1.84591 1.68098 57 2 H 5.00826 9.31829 3.26521 -0.00223865 -0.0142972 0.00761565 0.904934 0.838159 0.923824 58 1 O 11.3686 10.3743 8.3142 0.0032203 -0.00300474 -0.00560401 2.25963 -2.4025 0.828255 59 2 H 10.9749 9.96862 9.13901 -0.0156681 -0.0308512 -0.0282727 1.33006 1.94226 -3.22684 60 2 H 10.7347 10.2571 7.54979 0.0152035 0.0338854 -0.0212283 -0.505117 4.44028 5.4736 61 1 O 6.36557 14.017 20.2023 0.00139837 0.00707427 0.00114304 -7.36691 16.057 4.52397 62 2 H 6.17885 14.3736 21.1177 -0.00648466 0.00828149 -0.000886797 3.1146 -3.99436 2.72289 63 2 H 6.65006 13.0607 20.2688 -0.0198798 0.000799945 0.00309795 7.20671 4.12888 -6.66561 64 1 O 19.7439 24.0729 3.37771 -0.00200063 0.00721458 0.000833693 -0.184714 0.689554 -3.08991 65 2 H 19.622 23.8354 4.34139 -0.00559417 0.00402602 -0.000367488 1.65196 0.524235 0.0163617 66 2 H 18.9909 23.6904 2.84231 -0.00506586 0.0169849 -0.00191268 0.653162 -2.18427 1.07013 67 1 O 20.877 8.52969 0.0875498 0.00172895 0.00120476 -0.00438132 -1.9441 4.38122 0.178205 68 2 H 21.405 8.76782 0.902729 -0.00994079 0.0051567 0.0020483 -4.68786 2.04846 1.80932 69 2 H 19.9307 8.33775 0.347617 -0.00702379 0.0232957 -0.0198652 0.228972 0.4988 -6.22125 70 1 O 4.52647 5.39754 2.70567 -0.00386662 0.00411653 -0.00674195 -6.69816 -0.732762 -19.7547 71 2 H 3.90769 6.07272 2.30417 -0.00451525 -0.00108902 -0.0145941 -0.567891 0.366678 0.345509 72 2 H 4.67373 4.65221 2.05548 -0.00488838 -0.00439289 0.0027311 -4.3169 -0.87947 -0.480699 73 1 O 24.0052 8.84837 2.71376 -0.00273202 0.00142261 0.00498452 -8.38348 13.4265 -12.1404 74 2 H 24.5118 8.0361 3.00285 0.0135503 0.0106784 0.00265045 -4.95423 -1.68376 -3.28508 75 2 H 24.3215 9.64129 3.23453 -0.0111157 0.00823556 -0.000205864 -3.33044 -4.10828 7.69062 76 1 O 10.518 14.2266 13.769 0.00518309 -0.000545234 -0.000302263 -7.65948 -7.56593 12.0572 77 2 H 9.81897 14.325 13.0607 -0.00307434 0.0107431 0.00937311 3.33504 6.64767 -0.947671 78 2 H 10.2154 14.689 14.6024 0.0211353 -0.0016392 0.00613177 2.82255 4.01452 -1.46052 79 1 O 17.1947 10.0623 6.13767 0.00314894 0.00176016 -0.000779899 8.49061 -2.32035 -0.692118 80 2 H 17.3844 10.2882 7.09313 -0.0136445 -0.000229226 0.00302985 -8.43842 2.10599 0.381033 81 2 H 17.4117 9.10006 5.97333 -0.0130739 -0.00308392 0.00598979 -0.787055 -0.0854175 3.06629 82 1 O 9.96918 14.371 23.7219 0.00385791 0.00635069 -0.0026366 -0.33615 1.21383 2.89472 83 2 H 9.72036 14.67 22.8007 0.021774 0.0252241 -0.00138369 -0.838846 1.92145 2.8374 84 2 H 10.299 15.1542 24.2489 0.0210712 -0.00981995 0.0106565 1.14307 -3.64357 1.51876 85 1 O 9.86428 10.7006 6.01706 0.00360506 -0.00047105 0.000357854 16.0783 -5.79784 4.09135 86 2 H 10.555 10.0843 5.63891 -0.00188765 -0.0129703 0.0105401 0.411395 3.85274 -5.70929 87 2 H 10.0347 11.6312 5.69307 0.0276557 -0.00277121 0.00613266 -8.72265 -1.00572 -1.9146 88 1 O 17.474 2.3639 1.74461 0.00354877 -0.0025827 0.00268766 19.1695 -15.5131 10.8346 89 2 H 16.6875 2.95457 1.56451 0.00252927 -0.00336628 0.00436339 3.96018 2.82493 1.50642 90 2 H 17.1596 1.42651 1.89415 0.00420803 -0.00164334 0.0102781 -2.43999 -0.600508 -5.9778 91 1 O 21.1828 9.24826 2.71736 0.00232944 8.14144e-05 0.00822435 9.86513 2.10492 1.73315 92 2 H 22.1496 9.02848 2.84746 0.000491027 -0.00451926 0.0144036 0.795251 2.11552 0.585695 93 2 H 20.6215 8.48439 3.03586 -0.00263564 -0.00667512 -0.0165269 2.71269 2.65398 4.49541 94 1 O 7.39078 11.6667 19.7622 -0.00262337 0.0045567 0.00254384 10.1714 -7.5003 0.199316 95 2 H 7.02341 11.0763 20.4809 0.00832573 0.00402733 0.0077712 -3.13111 0.558702 -1.64105 96 2 H 6.9573 11.4395 18.8902 -0.000793549 -0.00897507 0.00511131 2.92494 1.81045 -1.12071 97 1 O 0.707185 17.0869 20.4116 0.00212617 -0.00237667 2.54614e-05 10.5131 1.00261 1.29903 98 2 H 24.5991 17.3305 20.1432 -0.000425032 -0.0118573 0.000181662 0.299913 -4.98158 -2.15864 99 2 H 1.33866 17.8005 20.1084 -0.00667765 0.00983965 0.0103262 -2.40352 0.53943 -2.35312 100 1 O 9.57314 15.9914 16.2505 0.00173229 0.000937687 -0.000563062 -7.90929 -6.58405 2.53976 101 2 H 10.518 15.9854 16.5777 -0.0058654 -0.00582653 0.0214336 -0.23579 -0.90079 -5.10487 102 2 H 9.11263 15.1545 16.5465 -0.0066098 -0.00299967 -0.0245498 3.5919 -1.18739 -1.22622 103 1 O 1.31992 10.3303 18.3763 0.00127239 -0.000800006 0.00798943 3.93789 -0.288883 -1.88522 104 2 H 2.16589 10.8321 18.1959 0.00271596 0.000616479 0.0185195 -0.318293 0.798515 1.33545 105 2 H 0.55327 10.9714 18.4117 -0.0024279 -0.00381766 -0.0167302 1.07532 -1.39833 -1.89886 106 1 O 3.42426 16.9784 23.3284 0.000578936 0.00379689 0.00114423 -4.93356 -8.81357 -4.47386 107 2 H 2.68628 17.1204 23.9881 0.00361914 0.00904099 0.00346723 1.48594 0.45811 1.27279 108 2 H 3.12411 16.3326 22.6264 -0.00611794 0.00571476 0.00219596 -2.38096 -0.73607 1.01805 109 1 O 19.4769 9.79981 10.435 -0.00460138 0.000290315 -0.00205981 2.4731 4.49693 -1.05492 110 2 H 18.9114 9.46603 11.1892 0.00444562 -0.00708775 0.00150901 -0.0422414 1.45014 -0.246752 111 2 H 19.9159 9.02538 9.97949 -0.00510829 0.00520397 -0.0109779 -3.27114 -0.546553 -1.28624 112 1 O 13.3802 14.2028 17.0165 -0.00401402 0.00916102 0.00133785 0.0030938 -12.3016 14.2249 113 2 H 13.6121 13.6113 17.7888 -0.00252482 -0.0017218 -0.00738982 -2.44817 0.60881 2.00568 114 2 H 13.0649 15.0883 17.3578 0.0215307 0.0134662 0.0138789 1.20428 -1.44353 -2.26721 115 1 O 16.9403 9.50503 3.48457 -0.000258996 -0.000673582 -0.00623821 -1.06134 5.31027 -0.460109 116 2 H 17.5411 9.88824 2.78304 0.00671482 0.012826 0.00704912 0.979766 -2.76772 0.650947 117 2 H 17.1192 9.95579 4.35908 -0.00436562 -0.0220355 0.00563706 4.69261 -4.17733 -0.436102 118 1 O 21.535 10.7917 22.9916 0.00573619 -0.00386299 0.00669053 -4.08505 9.09365 13.9006 119 2 H 21.0888 10.1833 23.6479 -0.0145447 -0.00345316 -0.00664633 4.4692 -4.12918 -2.52442 120 2 H 21.0612 10.7387 22.1125 0.0202175 0.0111226 -0.002055 5.7748 -5.15189 -0.560474 121 1 O 23.0564 15.3634 4.54904 -0.00107928 0.00107709 0.00560281 -1.60624 2.99816 0.977045 122 2 H 23.4975 14.8127 5.25761 -0.0203656 -0.0305256 -0.00690491 -3.92374 2.6238 -0.938364 123 2 H 23.6888 15.4924 3.78524 0.0154482 0.0248926 0.0232577 2.32404 -5.57409 4.80938 124 1 O 17.8155 10.3675 22.6858 0.00201508 -2.93338e-05 0.0019808 -7.20337 -7.5807 6.98208 125 2 H 16.9243 10.7537 22.9236 0.0108004 0.0204166 0.00182864 0.363394 0.394458 -3.16555 126 2 H 17.7288 9.81499 21.8568 -0.0150423 -0.016264 0.014538 0.397856 0.417132 1.89029 127 1 O 2.81859 13.824 24.0021 0.00314447 -0.0070809 0.00292975 3.37348 7.87861 -1.67218 128 2 H 2.89661 14.5869 24.6438 -0.00890461 -0.0103042 0.00827219 -1.17984 -1.96688 2.21484 129 2 H 2.40917 14.1467 23.1488 0.0204952 -0.00243995 -0.00368069 0.601731 3.35552 1.88836 130 1 O 8.10751 17.1413 24.3571 -0.0015676 0.00423133 0.00237781 5.87976 9.94016 -2.22549 131 2 H 8.7607 17.1738 0.289681 -0.00777473 0.0149313 0.00732764 0.188245 0.189202 -0.601305 132 2 H 8.603 17.1447 23.4885 0.00551804 -0.0053169 0.00635448 0.513123 -4.97431 0.421692 133 1 O 16.0347 6.74317 21.0161 8.57279e-05 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1489 1 O 4.1646 21.4751 18.9302 -0.00578589 -0.00364614 0.00124042 -16.7326 0.976389 1.35452 1490 2 H 3.94684 20.5974 18.5033 0.001399 -0.00548515 0.00128919 3.98123 -0.477539 -0.930862 1491 2 H 4.36805 21.3331 19.8989 0.0140921 -0.00443536 -0.00301909 0.272634 1.19918 -1.11252 1492 1 O 1.98545 24.6587 0.483338 0.00175414 0.000213422 0.00251475 -0.602404 6.48632 -3.05879 1493 2 H 2.66652 0.263935 1.07661 -0.00391405 -0.00609794 0.0136179 -2.30275 -3.3538 4.23743 1494 2 H 1.06876 0.0350244 0.82909 -0.000904108 -0.0219314 0.00842851 -0.772493 1.37535 -6.57954 1495 1 O 12.1859 16.623 15.6738 -0.00239028 0.0022786 0.00342734 1.85836 -0.0817904 12.2709 1496 2 H 12.0265 17.0934 14.8059 -0.0118606 -0.0110216 -0.00206891 2.40173 -5.58642 -1.78037 1497 2 H 12.5239 17.2771 16.3503 -0.0210518 0.0181533 -0.00254289 2.92747 1.39753 -4.33784 1498 1 O 3.83059 16.8234 18.702 0.00175858 0.00409942 0.00148779 -0.419059 3.78604 0.558951 1499 2 H 3.45056 17.6821 19.0457 -0.00582027 -0.000253461 0.00407423 -3.50288 -0.636327 -2.36871 1500 2 H 4.26013 16.9812 17.8129 -0.0189087 0.00605421 -0.00820823 2.37412 -0.910409 2.47599 1501 1 O 10.8561 4.58402 16.0619 0.00241938 0.00806137 0.00128476 10.1614 7.30885 7.44817 1502 2 H 10.2135 4.16014 16.7001 -0.0228259 0.0158788 -0.0189016 1.50006 -1.52273 -4.24602 1503 2 H 10.4886 5.46089 15.752 0.0246406 0.0143999 -0.00731202 -3.65554 -4.53128 -3.64083 1504 1 O 9.56336 18.5739 19.2574 -0.00264343 0.00175739 0.00472291 1.55973 8.19471 2.28443 1505 2 H 10.5336 18.3932 19.0966 -0.00194383 0.00719806 0.00256905 -0.737159 -3.96929 1.01584 1506 2 H 9.04048 17.7326 19.1204 0.00350291 -0.00464309 0.020309 -2.90416 2.97913 2.548 1507 1 O 17.9787 8.51369 0.144198 -0.00175923 0.00059748 -0.00230564 4.3791 2.39314 -5.36907 1508 2 H 17.0663 8.14421 0.320052 0.00923491 -0.0196825 0.0122363 3.2718 -2.15352 -0.140061 1509 2 H 17.9422 9.13237 24.1833 -0.0284534 0.00155937 -0.000335175 -2.1351 -1.91956 0.414593 1510 1 O 20.0785 14.0487 23.8429 0.00306555 -0.00678639 -0.00530393 0.555378 0.388543 4.95203 1511 2 H 20.6477 13.5142 24.4676 0.0116692 0.0106046 0.00181383 1.89108 -1.93778 -4.798 1512 2 H 20.6633 14.605 23.2526 -0.00608505 0.000493021 -0.00756082 -2.8953 -1.27997 -3.14534 1513 1 O 23.1546 23.94 15.2498 -0.00492267 0.00856639 -0.00178291 0.734095 10.5393 9.55118 1514 2 H 23.2722 0.0904696 15.4416 -0.0104513 0.00854013 0.00197431 6.71624 -0.00925993 -0.935805 1515 2 H 23.0197 23.4452 16.1082 0.00380287 0.00366271 -0.00319246 -0.00970655 2.74395 1.44118 1516 1 O 11.9089 21.2412 20.9245 -0.00284866 0.00152182 0.00339124 8.50626 -3.05627 2.73831 1517 2 H 12.3077 20.3742 20.6257 0.00334315 0.00653829 -0.00300503 5.74345 1.64805 2.81978 1518 2 H 12.3007 21.99 20.39 -0.0158508 0.00718297 0.0017682 -7.59219 -0.205524 -4.76628 1519 1 O 24.1397 0.502431 3.47726 0.00201848 -0.00212485 -0.00281088 -18.1385 -18.7165 4.71196 1520 2 H 23.3632 0.96241 3.04656 0.0122171 0.000794315 -0.0181263 2.81363 1.91891 -1.45237 1521 2 H 24.0597 24.3389 3.34081 0.000931742 -0.00187676 -0.00422187 -1.3753 -0.28393 -5.56311 1522 1 O 11.2202 16.653 0.597169 -0.000359984 -0.00649685 0.00303622 -8.19087 6.95332 1.51411 1523 2 H 10.7291 17.144 1.31669 -0.00832529 -0.00104085 -0.00607301 -0.196411 0.217259 -0.201191 1524 2 H 11.8354 17.2835 0.12374 -0.0277391 -3.93135e-05 -0.0240455 -0.0452443 -5.39385 0.822395 1525 1 O 1.83396 22.9493 18.3218 -0.00587834 0.00591263 0.00241521 7.2016 -4.30474 -4.31884 1526 2 H 2.0224 23.8365 18.743 0.000176332 0.0129875 -0.0151204 -1.32495 -0.11929 -2.18167 1527 2 H 2.64493 22.3684 18.3912 0.000497924 0.0127755 -0.013939 -1.5371 -1.17646 2.28306 1528 1 O 19.6845 15.9661 1.13511 0.00544691 -0.0049382 -0.00246794 -0.910972 14.8253 -8.79349 1529 2 H 20.0715 15.8413 2.04867 0.00378082 0.0153802 0.00109365 -1.21997 -7.60177 -2.42519 1530 2 H 19.9173 15.1789 0.564113 -0.000772013 -0.0216695 0.0179767 -7.50108 3.48207 -3.88562 1531 1 O 19.9504 1.08617 22.0028 0.00185979 0.00624345 -0.000320629 4.05361 3.98521 -8.75876 1532 2 H 20.6191 0.382686 22.2433 0.00921696 0.0131788 -0.000319072 -2.08854 -0.705194 1.91233 1533 2 H 20.0029 1.27447 21.0221 -0.00598744 0.000696242 -0.0018343 -0.637187 -5.46404 -1.40546 1534 1 O 17.8356 16.9711 20.4939 -0.00287523 0.000154553 -0.00158059 -6.13097 -10.3403 6.77421 1535 2 H 18.0026 16.2916 21.2084 0.00246225 -0.0024367 -0.00524234 1.61548 1.20235 1.48067 1536 2 H 17.3371 16.5452 19.7389 -0.000886325 0.000711246 -0.00325315 4.64938 -4.35414 -0.709173 ITEM: TIMESTEP 50090 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.0052984 24.8291 0.0052984 24.8291 0.0052984 24.8291 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3329 23.0897 21.0271 0.00260571 0.00460713 0.00242153 -2.33153 17.6454 -7.05795 2 2 H 18.2823 23.3214 20.8151 0.00263957 -0.00643814 -0.00949274 -0.988753 -1.61921 -3.93186 3 2 H 17.228 22.9863 22.0162 0.0103415 0.0211655 0.00499645 5.2959 -4.10692 -1.30363 4 1 O 2.26704 19.1339 19.3711 0.0027871 -0.00240438 0.00271292 5.82634 -2.87441 15.8824 5 2 H 2.27666 19.5918 18.4822 -0.00523363 -0.0100511 -0.00130571 -5.09282 -5.72125 -1.46632 6 2 H 2.12478 19.8108 20.0933 -0.0110463 0.00117847 -0.00336702 -1.17639 2.32033 -2.53183 7 1 O 4.24371 2.96118 1.07649 0.00145921 -0.00292626 0.00428139 1.73064 -3.99314 2.93369 8 2 H 3.89198 2.22303 1.65218 0.0136979 -0.0322056 -0.0257946 3.02451 1.61805 -3.73638 9 2 H 3.54551 3.22701 0.411773 0.00543976 -0.00326026 -5.55533e-05 0.420233 3.22494 1.45869 10 1 O 6.78204 23.0556 24.6231 -0.00231203 0.00301862 -0.0090217 -9.38372 4.86301 -7.57371 11 2 H 6.61263 22.0952 0.0203128 -0.0138075 0.00493225 -0.00940182 4.3243 0.864447 3.96685 12 2 H 7.60651 23.1281 24.0619 -0.00688996 -0.00754163 -0.0171361 -2.19539 2.12205 -1.6492 13 1 O 7.46421 2.57726 4.37298 -0.00114689 -0.00458203 -0.000344865 10.9205 -8.69091 -0.767769 14 2 H 8.41618 2.27556 4.32082 -0.00380646 -0.0102391 -0.0161878 -0.48465 -1.15817 -3.44635 15 2 H 6.98611 2.0518 5.07675 0.00486446 -0.00867475 0.000699344 2.47483 -0.375306 1.03096 16 1 O 17.8327 15.037 22.6676 0.00828455 0.00122595 -0.00726732 0.705149 4.47042 -1.61224 17 2 H 18.7057 14.7578 23.0675 0.00265317 0.00409963 0.0070449 -2.42439 -1.74435 2.25796 18 2 H 17.475 14.2968 22.0982 0.00837167 -0.0090424 0.00598793 -0.624819 2.62145 -1.43591 19 1 O 14.1105 22.4553 22.7903 -0.000452788 -0.00443005 -0.00919007 0.748029 -0.871533 -4.80462 20 2 H 14.4245 21.562 23.1119 -0.00864054 -0.00266251 0.00374381 4.81581 3.71618 3.55143 21 2 H 13.4978 22.332 22.0097 -0.0267172 -0.0117531 0.0125795 1.6637 -2.98744 2.72128 22 1 O 16.6165 2.03163 22.0501 0.00188879 0.00517169 -0.0055864 -5.37321 -6.7393 -1.65489 23 2 H 15.9901 2.63143 21.5523 -0.0111611 0.00320316 0.00843457 1.57922 0.999102 1.1034 24 2 H 17.5227 2.07322 21.6293 -0.00205372 0.0252922 -0.0121134 -0.00212505 1.55017 3.60006 25 1 O 1.17754 3.8816 0.238462 -0.00265144 0.00341867 0.00230588 -3.53192 -1.64628 2.76517 26 2 H 0.396134 3.50647 24.5636 -0.00941675 0.00517701 0.011531 3.6105 -2.49412 -3.27029 27 2 H 1.28265 4.85027 24.8372 -0.00301762 0.00315101 0.000923706 -0.69161 -0.45353 -1.2841 28 1 O 6.3001 13.9781 3.74212 0.00345607 -0.00204361 -0.00566063 11.0435 -7.72994 -6.66583 29 2 H 6.63309 13.6632 2.85334 -0.0393462 -0.0311283 -0.0113929 -2.46552 1.18183 5.21902 30 2 H 6.06387 14.9481 3.6849 0.00197048 -0.00356288 -0.0256108 -5.90347 -3.04382 1.48186 31 1 O 8.98486 0.987576 21.5034 0.0010389 -0.00594419 -0.00305649 -2.72924 11.5296 -1.42461 32 2 H 9.13972 0.600416 20.5944 0.0197293 -0.0054976 -7.79871e-05 -0.303827 4.4277 -0.677092 33 2 H 8.0924 1.43811 21.5261 -1.99744e-05 -0.00708719 -0.0208031 -2.58474 -6.08965 3.91785 34 1 O 7.81292 8.82465 6.20744 -0.00306666 -0.00449995 0.00125511 4.94125 -11.876 7.61452 35 2 H 8.52201 9.50598 6.02584 -0.0101829 0.00395217 0.00514387 -2.92633 1.55611 -1.38442 36 2 H 7.23155 9.14037 6.95733 -0.0128923 -0.00997267 -0.00404214 0.402169 -2.52226 0.727196 37 1 O 7.67583 8.96143 24.0447 -0.000894098 0.001501 0.00413184 -21.6763 3.8257 -7.71788 38 2 H 7.17785 8.83045 0.0781917 0.00456911 0.015023 0.00937142 5.37521 1.17429 2.82656 39 2 H 8.6405 8.73655 24.1819 -0.00519351 -0.0229601 -0.00554108 -1.46925 4.65994 -5.42064 40 1 O 17.1234 0.411566 15.5496 -0.00506158 -0.00274972 0.00289005 -1.038 0.858962 -5.00832 41 2 H 17.4046 24.8425 14.6741 -0.0047528 0.0151446 -0.0050325 -0.652555 5.14336 -1.66811 42 2 H 17.9322 0.591092 16.1096 -0.00389942 0.00447734 -0.00107741 -0.62783 -0.859143 0.393443 43 1 O 19.9229 1.88222 3.02236 -0.00206952 -0.000681146 0.00544207 -5.78001 -3.67664 11.9663 44 2 H 19.0103 2.10561 2.67975 -0.00344021 -0.00243418 0.00789303 3.17051 2.82397 -6.40944 45 2 H 19.9827 0.899019 3.19477 0.0142515 -0.0069098 -0.0358462 -2.51192 3.72494 -4.3677 46 1 O 23.6031 0.988878 6.32046 -0.00655932 -0.00289756 0.00409652 -5.31141 0.573501 -0.79692 47 2 H 23.5926 0.428778 5.49211 -0.0173231 -0.00402882 0.00497313 2.3836 3.69862 -2.14916 48 2 H 22.8911 1.68838 6.25893 -0.00351071 0.000729255 0.0098482 0.273145 0.421724 0.364843 49 1 O 22.3654 8.97467 12.4084 0.00487377 0.0044289 0.000237986 -2.14328 -2.905 1.53578 50 2 H 22.3634 8.02853 12.0846 0.00134453 0.0078446 -0.00978205 -3.11445 -0.96793 3.51046 51 2 H 21.5169 9.15889 12.9046 0.0065901 0.00163987 0.00423325 2.2256 2.89267 2.74692 52 1 O 2.57263 4.23437 22.11 0.000713877 0.00296072 -0.00132779 -6.73771 -3.39412 -7.40214 53 2 H 1.71453 3.76729 22.3233 0.00445435 -0.000849413 0.00542135 1.36258 -2.80769 -0.0548951 54 2 H 2.94556 3.87263 21.2555 0.0057562 -0.00930219 0.00604735 1.02454 1.25034 0.25986 55 1 O 5.36003 9.40827 4.20254 0.000714805 0.0063531 0.00474444 -3.49595 -0.549616 2.96394 56 2 H 6.19559 9.95727 4.18161 0.00247494 0.00314982 -0.00987812 0.0881093 -1.53076 2.04395 57 2 H 5.00623 9.30418 3.27304 -0.00185803 -0.0138648 0.00796716 0.929498 1.24867 0.768113 58 1 O 11.3719 10.3713 8.30861 0.00327439 -0.00306259 -0.00559674 1.86607 -2.01053 -0.252394 59 2 H 10.9595 9.93818 9.11007 -0.0150559 -0.0299158 -0.0295146 1.62329 2.57197 -2.75033 60 2 H 10.7498 10.2919 7.52971 0.0149304 0.0355699 -0.0188485 -0.813922 3.66832 5.99767 61 1 O 6.36689 14.0243 20.2035 0.00120404 0.00750477 0.00125393 -7.49996 16.8409 3.95245 62 2 H 6.17302 14.3811 21.1173 -0.00522571 0.00658661 0.000267862 2.95276 -4.17387 2.84074 63 2 H 6.63169 13.0623 20.2705 -0.0167336 0.00245872 0.000397516 7.957 3.86331 -6.34646 64 1 O 19.7419 24.0801 3.37852 -0.00200145 0.00722462 0.000742569 0.129122 0.0524229 -3.88195 65 2 H 19.6167 23.8395 4.34104 -0.00489629 0.00429971 -0.000349169 1.71188 0.793576 0.0719875 66 2 H 18.986 23.707 2.84064 -0.00478914 0.015991 -0.00145709 0.681273 -2.60859 1.12541 67 1 O 20.8787 8.53096 0.0831998 0.0016617 0.00133097 -0.00436294 -3.20525 5.26706 1.24334 68 2 H 21.394 8.77341 0.90518 -0.0118325 0.005951 0.00273233 -4.42444 1.77749 1.48604 69 2 H 19.9237 8.36116 0.326488 -0.00683643 0.0233604 -0.0223638 0.675407 -0.19255 -5.81329 70 1 O 4.52253 5.40166 2.69869 -0.00402991 0.00409528 -0.0072531 -5.77548 -0.906883 -19.3128 71 2 H 3.90308 6.07172 2.28967 -0.00475978 -0.000934916 -0.0144288 -0.609282 0.376059 0.454494 72 2 H 4.66796 4.64765 2.05813 -0.00669967 -0.00476443 0.00255687 -4.40921 -0.909718 -0.359372 73 1 O 24.0024 8.84998 2.7186 -0.00295653 0.00178082 0.00466056 -8.77604 13.9636 -12.6534 74 2 H 24.5243 8.04644 3.00484 0.0114721 0.00993188 0.00133999 -5.06242 -1.91582 -3.02966 75 2 H 24.3097 9.64868 3.23594 -0.0124329 0.00651425 0.00301432 -3.01345 -4.18726 7.82504 76 1 O 10.523 14.2259 13.7689 0.0049789 -0.000735217 1.95933e-05 -7.97504 -6.96148 12.5586 77 2 H 9.8166 14.3371 13.0699 -0.0016422 0.0134119 0.00895695 3.56608 6.20878 -1.05963 78 2 H 10.2371 14.6882 14.6083 0.022277 3.35313e-05 0.00549433 2.67355 4.04548 -1.61222 79 1 O 17.198 10.064 6.13689 0.00335722 0.00168314 -0.000787325 7.42667 -3.57648 0.126971 80 2 H 17.3689 10.2885 7.09625 -0.0170084 0.000755425 0.00303851 -7.76665 2.63835 -0.340003 81 2 H 17.3985 9.09696 5.97997 -0.0132897 -0.00307224 0.00719912 -0.250015 0.142411 2.75923 82 1 O 9.97304 14.3773 23.7193 0.00386259 0.00638431 -0.00255233 0.680072 1.33459 3.55951 83 2 H 9.74196 14.6956 22.7999 0.0212726 0.0259616 -0.000163739 -1.58194 1.62625 3.04093 84 2 H 10.3203 15.1436 24.2598 0.021411 -0.011281 0.0112122 0.48955 -3.39378 1.15632 85 1 O 9.8681 10.7001 6.01749 0.00402677 -0.000633428 0.000483213 16.1598 -6.61866 5.49448 86 2 H 10.5532 10.0722 5.64828 -0.00171432 -0.0113729 0.00800575 0.424163 3.84682 -6.50434 87 2 H 10.0605 11.6282 5.69882 0.0239659 -0.00308881 0.00519049 -9.06184 -0.523927 -2.62641 88 1 O 17.4778 2.36114 1.74747 0.00405065 -0.0029909 0.00297407 19.2 -15.6958 11.0591 89 2 H 16.6908 2.95181 1.56922 0.00418654 -0.00219351 0.00494485 4.02437 2.82655 1.2942 90 2 H 17.1632 1.42477 1.90322 0.00316581 -0.0019158 0.00777712 -2.58264 -0.711893 -6.07483 91 1 O 21.1852 9.24838 2.72563 0.0025846 0.000140443 0.00825384 9.64058 2.40909 0.492977 92 2 H 22.1502 9.02441 2.86201 0.000828382 -0.00365137 0.0145642 0.830098 2.06722 0.185027 93 2 H 20.6195 8.47827 3.02029 -0.00152785 -0.00558552 -0.0144584 2.6255 2.59749 5.47463 94 1 O 7.3883 11.6711 19.7647 -0.00235945 0.00435168 0.00255519 10.0218 -8.19495 0.659926 95 2 H 7.0311 11.0805 20.4883 0.00694633 0.00421767 0.00707232 -3.51706 0.357489 -1.72809 96 2 H 6.95713 11.4309 18.8951 0.000395189 -0.00815913 0.004623 2.80287 2.12303 -1.23325 97 1 O 0.709476 17.0846 20.4117 0.00238041 -0.00234689 5.50325e-05 8.9234 1.28319 0.962395 98 2 H 24.5987 17.3176 20.143 -0.000241209 -0.0137815 -0.000755559 0.58589 -4.28679 -2.35716 99 2 H 1.33151 17.8105 20.1182 -0.00759277 0.00996654 0.00933014 -2.00422 0.0697399 -2.44854 100 1 O 9.57477 15.9922 16.2499 0.00151747 0.000748602 -0.000509091 -8.52523 -7.87999 1.58987 101 2 H 10.5121 15.9794 16.5981 -0.00591992 -0.00614554 0.0193603 -0.0256087 -0.634953 -4.88972 102 2 H 9.10677 15.1513 16.5217 -0.00517499 -0.00342081 -0.0248762 3.32283 -0.841059 -0.340727 103 1 O 1.32127 10.3295 18.3842 0.00137168 -0.000804752 0.0079283 3.65082 -0.0712002 -2.81851 104 2 H 2.16856 10.8328 18.2147 0.00257559 0.000941545 0.0190728 -0.358642 0.767592 1.32644 105 2 H 0.551093 10.9673 18.3945 -0.001927 -0.00436582 -0.017366 1.33869 -1.24196 -1.1607 106 1 O 3.42479 16.9821 23.3295 0.000446503 0.00357279 0.00103353 -5.19666 -8.33841 -3.9957 107 2 H 2.69023 17.1295 23.9918 0.00426155 0.00913 0.00404359 1.60857 -0.0312713 1.50346 108 2 H 3.11752 16.3382 22.6288 -0.00708142 0.00542179 0.00262093 -2.25992 -0.676864 1.02904 109 1 O 19.4723 9.80016 10.4329 -0.00453181 0.000403687 -0.00209252 2.86405 4.17234 -1.43896 110 2 H 18.9159 9.45925 11.1907 0.00439213 -0.00647259 0.00138875 -0.216466 1.51549 -0.333023 111 2 H 19.9101 9.03048 9.96825 -0.00643777 0.00495785 -0.0114561 -3.13347 -0.640483 -1.015 112 1 O 13.3762 14.2118 17.018 -0.00401123 0.00883883 0.00171662 0.225233 -12.3713 14.7369 113 2 H 13.609 13.6098 17.7818 -0.00361373 -0.00149334 -0.00652482 -2.79788 0.492329 2.16376 114 2 H 13.0867 15.1015 17.3712 0.022015 0.0128666 0.0129472 1.12438 -1.44892 -2.22517 115 1 O 16.94 9.50443 3.47834 -0.000288622 -0.000530058 -0.00623204 -1.20341 5.6685 0.953997 116 2 H 17.548 9.90049 2.79025 0.00706362 0.0116041 0.00721811 0.699331 -3.12247 0.16171 117 2 H 17.1157 9.93289 4.36464 -0.00243624 -0.0236311 0.00536104 4.60457 -3.5058 -0.895108 118 1 O 21.5406 10.788 22.9984 0.00562359 -0.00361515 0.00704121 -4.54666 9.87492 12.8943 119 2 H 21.0751 10.179 23.6407 -0.0126136 -0.00520112 -0.00764654 4.83874 -4.29214 -2.29333 120 2 H 21.0826 10.7488 22.1103 0.022517 0.00893581 -0.00223359 5.30021 -5.38736 -0.299562 121 1 O 23.0553 15.3645 4.55467 -0.00112314 0.00115207 0.00562325 -1.74422 2.73262 0.565814 122 2 H 23.4763 14.7827 5.25053 -0.0218701 -0.0291852 -0.0071576 -3.32108 3.84164 -0.277603 123 2 H 23.7047 15.5161 3.80951 0.0163241 0.0224892 0.025148 1.89296 -6.0116 4.29336 124 1 O 17.8174 10.3674 22.6878 0.0018216 -0.000228229 0.00217617 -7.60033 -7.63012 7.95167 125 2 H 16.9352 10.7742 22.9248 0.0108992 0.0204642 0.000487171 0.110149 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2 H 11.8803 9.91599 22.6711 0.0165052 0.00524611 -0.0141284 4.74432 1.77192 -5.02103 1483 1 O 10.1574 8.51761 23.9918 0.00467677 -0.00739918 -0.00649094 8.59828 -12.8628 13.6458 1484 2 H 10.6527 8.44554 0.0337734 0.0107503 0.000231636 -0.00932879 3.57295 3.82642 -0.842833 1485 2 H 10.8105 8.53738 23.2348 -0.000854283 -0.0201087 -0.0116216 -2.05326 3.47111 -0.49608 1486 1 O 20.922 21.9339 21.6606 -0.00188143 -0.00878776 -0.00550128 -0.20036 -15.9904 -2.68412 1487 2 H 20.588 21.1052 22.1098 -0.000664058 -0.00459703 0.00315205 -8.14323 3.67448 1.77591 1488 2 H 20.4268 22.0705 20.8026 -0.00829976 -0.0135927 -0.0025843 1.50056 1.85995 -0.316273 1489 1 O 4.15862 21.4714 18.9315 -0.00620302 -0.00362363 0.00127201 -15.1476 0.758014 1.05704 1490 2 H 3.94909 20.5918 18.5044 0.0029525 -0.00562778 0.000896089 3.50361 -0.208409 -0.963485 1491 2 H 4.38222 21.3289 19.8957 0.0141246 -0.00388846 -0.00347175 -0.118986 1.43694 -1.06783 1492 1 O 1.98722 24.6589 0.485841 0.00173787 0.00037638 0.00244823 -0.64809 5.97542 -2.03708 1493 2 H 2.66215 0.25717 1.09113 -0.00486126 -0.00742759 0.0152397 -2.26026 -3.0514 3.57381 1494 2 H 1.06772 0.0134071 0.836181 -0.00124341 -0.0212181 0.00568249 -0.862137 2.06663 -6.65337 1495 1 O 12.1835 16.6252 15.6773 -0.00234796 0.00227483 0.00373127 1.38707 -0.214907 10.9609 1496 2 H 12.0151 17.0812 14.8034 -0.0107581 -0.0131662 -0.00270608 2.91291 -4.74441 -1.28921 1497 2 H 12.5035 17.2956 16.3469 -0.0197312 0.0185951 -0.00427704 3.44035 0.727096 -4.01713 1498 1 O 3.83236 16.8275 18.7035 0.00173746 0.00419391 0.00150441 -1.20267 3.42557 0.706288 1499 2 H 3.44403 17.6817 19.0493 -0.00722138 -0.000524566 0.00312123 -3.24667 -0.669866 -2.22398 1500 2 H 4.24173 16.9871 17.8052 -0.0178146 0.00566939 -0.0071777 2.9019 -0.945096 2.49123 1501 1 O 10.8586 4.5922 16.0632 0.00267674 0.00823538 0.00146887 9.51206 5.97035 6.62795 1502 2 H 10.191 4.17572 16.6803 -0.0218604 0.0152119 -0.0203447 3.15693 -1.69393 -2.70264 1503 2 H 10.5124 5.47436 15.7439 0.0230347 0.012582 -0.00868915 -4.08728 -4.2309 -2.99285 1504 1 O 9.56074 18.5758 19.2621 -0.00259929 0.00197119 0.00478499 1.82577 8.14943 2.44634 1505 2 H 10.5316 18.3996 19.0994 -0.00223699 0.00551988 0.00299642 -0.67492 -4.11822 1.04276 1506 2 H 9.04338 17.7286 19.1412 0.00223947 -0.00334631 0.0212204 -3.1842 3.27012 1.83851 1507 1 O 17.977 8.51433 0.141851 -0.00164614 0.00065254 -0.00244655 4.27622 1.81559 -5.39938 1508 2 H 17.0762 8.12409 0.332288 0.0105757 -0.0204355 0.0121472 3.18646 -1.47012 -0.291911 1509 2 H 17.9133 9.13354 24.183 -0.0292483 0.000787723 -9.58044e-05 -1.68832 -1.79877 0.738828 1510 1 O 20.0816 14.0419 23.8376 0.00307914 -0.00676543 -0.0051833 0.472956 1.23909 4.29261 1511 2 H 20.6598 13.5244 24.4684 0.0124133 0.00966854 -0.000215704 1.69172 -2.57481 -4.9812 1512 2 H 20.6566 14.6053 23.2443 -0.00718291 -6.82694e-05 -0.00878408 -2.39311 -1.42457 -2.7469 1513 1 O 23.1497 23.9486 15.2481 -0.0048924 0.00884432 -0.00152704 1.59848 10.6852 10.0236 1514 2 H 23.2631 0.099037 15.4433 -0.00769548 0.00856463 0.0015911 6.56447 0.125357 -0.911039 1515 2 H 23.0235 23.4494 16.1053 0.00374866 0.0047809 -0.00260234 -0.252324 2.64296 1.40289 1516 1 O 11.9062 21.2427 20.9279 -0.00262332 0.00144182 0.0034593 8.73683 -3.06734 2.45464 1517 2 H 12.3122 20.3811 20.6233 0.00576921 0.00725055 -0.00179833 5.94516 1.78232 2.99508 1518 2 H 12.2833 21.9972 20.3907 -0.0189437 0.00703101 -0.000117996 -7.30648 -0.528298 -4.32225 1519 1 O 24.1414 0.500089 3.47454 0.00154196 -0.00260492 -0.00269715 -18.3118 -17.9903 3.99572 1520 2 H 23.376 0.96363 3.02815 0.0132971 0.00156887 -0.0185202 2.38718 1.81291 -0.441611 1521 2 H 24.0603 24.3369 3.33545 0.000422096 -0.00198568 -0.00650378 -1.08051 -0.240406 -5.43074 1522 1 O 11.2198 16.6466 0.600253 -0.000596674 -0.00631812 0.00306308 -9.90918 6.73907 0.529685 1523 2 H 10.7207 17.1429 1.3106 -0.00825712 -0.000958724 -0.0060405 0.526758 0.178685 0.359181 1524 2 H 11.8076 17.2823 0.0998935 -0.0275712 -0.00227853 -0.0235652 0.86063 -5.39521 1.4974 1525 1 O 1.8282 22.9551 18.3241 -0.00568637 0.00580677 0.00228901 7.50123 -3.81262 -5.34121 1526 2 H 2.02233 23.8494 18.7274 -0.000341633 0.0128702 -0.0159203 -1.17077 -0.448836 -1.66914 1527 2 H 2.64513 22.3809 18.3777 -0.000177797 0.012182 -0.0128339 -1.71881 -1.68632 3.04491 1528 1 O 19.6899 15.9614 1.13255 0.00541886 -0.00454361 -0.0027022 -1.25386 15.3697 -9.11274 1529 2 H 20.075 15.8551 2.04928 0.00330241 0.0121899 0.000174813 -1.08598 -7.77319 -2.00222 1530 2 H 19.9149 15.1579 0.581311 -0.00386912 -0.0201806 0.016254 -7.42137 3.69669 -4.41842 1531 1 O 19.9523 1.0925 22.0023 0.00196772 0.00634737 -0.000554023 4.19346 3.93967 -9.0894 1532 2 H 20.6279 0.395747 22.2434 0.00829839 0.0128155 0.000474985 -2.33942 -1.04842 1.9137 1533 2 H 19.9968 1.27406 21.0199 -0.00625656 -0.00161971 -0.00240073 -0.658149 -5.69492 -1.32336 1534 1 O 17.8327 16.9711 20.4924 -0.00302814 -0.000117584 -0.00140161 -5.55276 -10.4726 6.91952 1535 2 H 18.0054 16.2894 21.2034 0.00307574 -0.00192669 -0.00460082 1.33989 1.25554 1.61153 1536 2 H 17.3372 16.5449 19.7355 0.000951616 -0.00103012 -0.00350459 4.20647 -4.03635 -0.5016 ITEM: TIMESTEP 50091 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00504712 24.8293 0.00504712 24.8293 0.00504712 24.8293 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3356 23.0948 21.0296 0.00255245 0.00507187 0.00222924 -1.74573 17.8894 -7.65209 2 2 H 18.2849 23.3149 20.805 0.002213 -0.00714494 -0.0110626 -1.06687 -1.78564 -3.63137 3 2 H 17.2395 23.0069 22.0211 0.0125021 0.0192797 0.00445159 5.11356 -4.98161 -1.32221 4 1 O 2.26969 19.1316 19.3742 0.00292066 -0.0024706 0.00311387 4.38344 -2.18528 14.7767 5 2 H 2.27016 19.5807 18.4807 -0.00715853 -0.0123736 -0.00183404 -4.18136 -5.4679 -1.07919 6 2 H 2.11328 19.8127 20.0895 -0.0113352 0.00207018 -0.00435094 -0.213961 1.97609 -2.20863 7 1 O 4.24503 2.95801 1.08058 0.00151107 -0.00304009 0.00434866 2.23287 -4.70782 2.20324 8 2 H 3.90613 2.19095 1.62539 0.0148414 -0.0312727 -0.0271371 2.48362 2.88041 -2.72949 9 2 H 3.55086 3.22423 0.411777 0.00555959 -0.00194471 0.000595378 0.156546 3.11413 1.6777 10 1 O 6.77949 23.0589 24.6143 -0.00255365 0.00314296 -0.00921098 -9.091 4.64114 -6.88573 11 2 H 6.5996 22.1005 0.0114831 -0.012061 0.00523938 -0.00786553 4.09233 0.61488 3.43652 12 2 H 7.59907 23.1212 24.0447 -0.00780044 -0.00667018 -0.0178176 -2.19082 2.07772 -1.63277 13 1 O 7.4631 2.57237 4.37246 -0.000860934 -0.00480832 -0.000371081 10.9511 -8.60707 -1.2366 14 2 H 8.41219 2.26488 4.30376 -0.00401381 -0.0106604 -0.017454 -0.513956 -0.870385 -2.65285 15 2 H 6.99137 2.04284 5.07751 0.00584082 -0.00875851 0.00113047 2.22901 -0.0273347 1.04627 16 1 O 17.8411 15.0383 22.6605 0.00830096 0.0013417 -0.00730087 0.535444 4.37969 -0.940908 17 2 H 18.708 14.7616 23.0752 0.00163607 0.0033621 0.00793519 -2.47657 -1.80978 2.03096 18 2 H 17.4834 14.2883 22.1041 0.00807946 -0.00792065 0.00532621 -0.784069 2.78446 -1.75308 19 1 O 14.1101 22.451 22.7812 -0.000450365 -0.00445205 -0.00930244 -0.561912 -0.802761 -3.77282 20 2 H 14.4169 21.5603 23.1166 -0.00651978 -0.00111389 0.00507508 5.40356 3.74581 2.86261 21 2 H 13.4714 22.3199 22.0231 -0.0259346 -0.0129853 0.0136638 2.10999 -2.94834 2.50192 22 1 O 16.6184 2.03651 22.0447 0.00174885 0.00499754 -0.00562852 -5.33276 -6.58848 -1.55641 23 2 H 15.9793 2.63464 21.5612 -0.0105309 0.00361957 0.00891663 1.45825 1.00694 1.21837 24 2 H 17.5208 2.09862 21.6181 -0.00207493 0.0258859 -0.0106458 -0.099825 1.30753 3.47259 25 1 O 1.17462 3.88482 0.240558 -0.0027403 0.00337927 0.00237389 -3.25921 -1.37312 2.43134 26 2 H 0.387223 3.51094 24.5747 -0.00792617 0.00412308 0.0101343 3.57261 -2.58462 -3.4611 27 2 H 1.27927 4.85317 24.8382 -0.00332935 0.00296927 0.000393078 -0.810058 -0.422501 -1.27273 28 1 O 6.30358 13.976 3.73619 0.00371699 -0.0022587 -0.00584594 8.90504 -8.71596 -7.49679 29 2 H 6.59311 13.6323 2.84284 -0.0400044 -0.0304428 -0.00917199 -0.701322 2.12423 5.48307 30 2 H 6.06448 14.944 3.65942 -0.000358496 -0.00476416 -0.0247157 -5.31845 -2.74393 2.83401 31 1 O 8.9858 0.981551 21.5005 0.000978814 -0.00563657 -0.0030916 -1.86792 12.007 -1.25505 32 2 H 9.15932 0.595598 20.5944 0.0194422 -0.00370256 -0.000372544 -1.08144 4.22193 -0.742163 33 2 H 8.09175 1.42954 21.5063 -0.00113591 -0.0096506 -0.0190497 -2.79219 -6.26082 4.53254 34 1 O 7.80982 8.81992 6.20867 -0.00294137 -0.00480405 0.00144821 4.64609 -11.3738 7.15137 35 2 H 8.51114 9.51019 6.03056 -0.0113505 0.00452199 0.00457427 -2.69812 1.18902 -1.36069 36 2 H 7.21863 9.12981 6.95332 -0.0126977 -0.0109856 -0.00373876 0.536783 -2.35741 0.735029 37 1 O 7.67455 8.96291 24.049 -0.0014552 0.00158056 0.00393006 -21.234 2.25642 -7.72061 38 2 H 7.18343 8.84564 0.0879001 0.0068397 0.0154682 0.0105046 5.56464 0.969171 2.63218 39 2 H 8.63493 8.71448 24.1755 -0.00568874 -0.0207365 -0.00769265 -0.916355 6.05632 -4.94568 40 1 O 17.1184 0.408585 15.5525 -0.00508606 -0.00272395 0.0027416 -0.82523 1.11657 -6.34998 41 2 H 17.3999 24.8589 14.6688 -0.00501169 0.0171833 -0.00562521 -0.594361 4.67824 -1.18719 42 2 H 17.9283 0.595152 16.1087 -0.00419095 0.00413584 -0.000875375 -0.776425 -0.786816 0.580124 43 1 O 19.9209 1.88128 3.02777 -0.00221053 -0.000779513 0.00573484 -5.00054 -3.84509 10.4147 44 2 H 19.0077 2.10356 2.68612 -0.0021091 -0.00112666 0.00526547 3.24355 3.47634 -6.25182 45 2 H 19.9966 0.892649 3.15783 0.0131495 -0.0052278 -0.0371809 -2.79944 4.38022 -2.05945 46 1 O 23.5967 0.985756 6.32443 -0.00669514 -0.00289194 0.00408086 -5.06445 -0.138403 -0.408067 47 2 H 23.576 0.425274 5.4965 -0.0163277 -0.00248713 0.00405281 2.41438 3.73017 -2.28575 48 2 H 22.8879 1.68898 6.26873 -0.00334354 0.000939377 0.00998891 0.532712 0.590629 0.312079 49 1 O 22.3704 8.97899 12.4086 0.00481535 0.00434778 0.000285995 -2.33257 -3.30682 2.13548 50 2 H 22.3643 8.03609 12.0756 3.58025e-05 0.00744143 -0.00836725 -3.19155 -0.975538 3.30757 51 2 H 21.5242 9.16106 12.9094 0.00750867 0.00281617 0.00537042 2.19965 2.77493 2.73184 52 1 O 2.57305 4.23712 22.1087 0.000537561 0.0028622 -0.00151372 -6.7478 -4.14576 -6.81532 53 2 H 1.71906 3.76568 22.3289 0.00501583 -0.00200599 0.00537182 1.3423 -2.76495 -0.184369 54 2 H 2.95133 3.86342 21.2618 0.00614569 -0.00866208 0.00608323 0.851504 1.83496 -0.0876269 55 1 O 5.36055 9.41455 4.20716 0.000628089 0.00632553 0.00481455 -3.13722 -1.56975 2.38967 56 2 H 6.19796 9.96005 4.17199 0.00248239 0.0025841 -0.00896352 -0.0524974 -1.1954 2.36399 57 2 H 5.00441 9.29051 3.28098 -0.00146499 -0.01327 0.00824582 0.964532 1.61897 0.573684 58 1 O 11.3752 10.3682 8.30293 0.00331835 -0.00310754 -0.00561762 1.48977 -1.42214 -1.33415 59 2 H 10.9447 9.90874 9.07992 -0.0143195 -0.0287463 -0.0305435 1.92668 3.06638 -2.20427 60 2 H 10.7645 10.3282 7.51201 0.0145341 0.0369045 -0.0162814 -1.09749 2.7584 6.37327 61 1 O 6.36787 14.0321 20.205 0.00100955 0.00795172 0.00135061 -7.37594 17.3273 3.43902 62 2 H 6.16828 14.3869 21.1184 -0.0040416 0.00482578 0.00145114 2.75322 -4.31105 2.86061 63 2 H 6.61649 13.0656 20.2698 -0.0133138 0.00401515 -0.00216303 8.52274 3.63578 -5.99105 64 1 O 19.7401 24.0875 3.37903 -0.00199393 0.00721466 0.000630099 0.449946 -0.826845 -4.72091 65 2 H 19.6123 23.8442 4.34054 -0.00417248 0.00469083 -0.000305848 1.7762 1.09047 0.136783 66 2 H 18.9815 23.7226 2.83922 -0.00451195 0.0148321 -0.00097423 0.654839 -2.9772 1.20133 67 1 O 20.8805 8.53228 0.0786033 0.00156087 0.00147996 -0.00431877 -4.50891 6.125 2.14184 68 2 H 21.3815 8.77966 0.907988 -0.0136104 0.00662601 0.00328133 -4.14101 1.47424 1.15891 69 2 H 19.9172 8.3844 0.302673 -0.00647161 0.0231344 -0.0246667 1.08316 -0.89874 -5.28016 70 1 O 4.51827 5.4056 2.69099 -0.00416938 0.00406908 -0.00775113 -4.88373 -1.10428 -18.7628 71 2 H 3.89802 6.07073 2.27513 -0.00501899 -0.000777329 -0.0142204 -0.639153 0.383344 0.551129 72 2 H 4.66019 4.64254 2.0604 -0.00853769 -0.00514204 0.00243785 -4.44615 -0.909212 -0.214376 73 1 O 23.9995 8.85187 2.7229 -0.0031903 0.00215144 0.00432695 -9.09723 14.3773 -12.868 74 2 H 24.5349 8.05589 3.00536 0.00936363 0.00910021 0.000131307 -5.0979 -2.09253 -2.79428 75 2 H 24.2968 9.65427 3.2404 -0.0136228 0.00475894 0.0062504 -2.7185 -4.27106 7.76705 76 1 O 10.5279 14.2252 13.7691 0.0047664 -0.00090431 0.000353197 -8.28577 -5.9691 12.9547 77 2 H 9.81564 14.3519 13.0786 -0.000128042 0.015843 0.00850698 3.72976 5.50342 -1.10945 78 2 H 10.2599 14.6891 14.6135 0.0233584 0.00169133 0.00480349 2.53448 3.9423 -1.71707 79 1 O 17.2015 10.0656 6.13598 0.00353474 0.00157413 -0.000771256 6.14386 -4.76296 1.10332 80 2 H 17.3504 10.2897 7.09911 -0.0200489 0.00193986 0.00274459 -6.88176 3.06854 -1.07655 81 2 H 17.3853 9.09385 5.98761 -0.0132722 -0.00297231 0.00827864 0.336034 0.339411 2.44142 82 1 O 9.97686 14.3838 23.717 0.00389382 0.00641881 -0.00244996 1.70138 1.29227 4.27447 83 2 H 9.76285 14.7219 22.8006 0.0204634 0.0265804 0.00112946 -2.31935 1.35226 3.19012 84 2 H 10.3418 15.1317 24.2715 0.0214774 -0.0126132 0.0116114 -0.171769 -3.02422 0.765749 85 1 O 9.87229 10.6993 6.01792 0.00444788 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14.0455 0.0142112 -0.0113548 -0.00241189 -3.0546 -4.54614 0.552736 1474 1 O 10.8977 17.2478 4.96771 -0.00150351 -0.00175337 0.00621299 -3.54313 -0.801657 -5.92956 1475 2 H 11.1145 16.2804 5.09845 -0.0203323 -0.00621993 0.00439045 1.56325 1.64588 1.82975 1476 2 H 10.025 17.3318 4.4867 0.0123791 0.0158629 -0.0159362 0.403771 -3.54712 2.97358 1477 1 O 9.0769 16.3904 21.9065 -0.00678874 0.00430729 0.00335577 8.6025 -1.07086 -11.2116 1478 2 H 9.99524 16.6838 21.6407 0.00219778 -0.0163406 0.0116213 -1.23048 1.18291 -0.0276454 1479 2 H 8.50714 16.298 21.0898 0.00600029 -0.00846028 -0.00413182 -1.60154 2.56903 1.6886 1480 1 O 11.5899 9.28015 21.9534 -0.00293631 0.00123727 -0.00256447 4.21393 5.61563 -0.0357755 1481 2 H 10.8535 9.69749 21.4208 -0.00782504 0.00394367 0.00633172 0.91064 1.07615 0.273496 1482 2 H 11.8978 9.92156 22.6562 0.0183142 0.0058759 -0.0161657 3.97006 1.26204 -4.79355 1483 1 O 10.1621 8.50997 23.9858 0.00488026 -0.0077528 -0.00612672 6.95612 -14.1682 14.2205 1484 2 H 10.6642 8.44648 0.0240188 0.0122033 0.00186037 -0.00971004 3.42686 4.02127 -0.993157 1485 2 H 10.8092 8.51791 23.2233 -0.00170081 -0.0184472 -0.0118205 -2.02546 4.53707 -0.461103 1486 1 O 20.9203 21.9251 21.6552 -0.00187224 -0.00919787 -0.00555122 0.906498 -15.3584 -1.12564 1487 2 H 20.5858 21.1016 22.1135 -0.00411395 -0.00300624 0.00388835 -8.47933 3.99097 1.77144 1488 2 H 20.419 22.0575 20.8001 -0.00762256 -0.0127239 -0.00272151 1.76332 2.32788 -0.34456 1489 1 O 4.15205 21.468 18.9329 -0.00657769 -0.0036063 0.00129558 -13.4956 0.57334 0.743702 1490 2 H 3.9526 20.5863 18.5052 0.00429701 -0.0056578 0.000494741 2.97431 0.064374 -0.970433 1491 2 H 4.39616 21.3255 19.8921 0.0139966 -0.00325586 -0.00390034 -0.499466 1.61152 -0.996846 1492 1 O 1.98874 24.6596 0.488021 0.00172032 0.000524063 0.00240747 -0.696901 5.31846 -1.08457 1493 2 H 2.65662 0.248862 1.10688 -0.00579566 -0.00860976 0.0165786 -2.24142 -2.64382 2.87546 1494 2 H 1.06607 -0.0076337 0.840248 -0.00161191 -0.0202096 0.00292586 -0.913246 2.79513 -6.62954 1495 1 O 12.1812 16.6276 15.6813 -0.00231685 0.00226622 0.00399857 0.995677 -0.447553 9.47515 1496 2 H 12.0049 17.0672 14.8005 -0.00946744 -0.0149357 -0.0031338 3.30706 -3.78028 -0.771394 1497 2 H 12.4845 17.3144 16.3418 -0.0182171 0.0187513 -0.00584833 3.85712 0.0232898 -3.55334 1498 1 O 3.83391 16.8319 18.7051 0.00169502 0.00427737 0.00152411 -2.04612 2.94941 0.798171 1499 2 H 3.43595 17.6811 19.0521 -0.00849904 -0.00080736 0.00223364 -2.9087 -0.692663 -2.05307 1500 2 H 4.22435 16.9927 17.7986 -0.016499 0.0052889 -0.00614252 3.43895 -0.888864 2.49739 1501 1 O 10.8614 4.60035 16.0649 0.00291859 0.00837517 0.0016278 8.97945 4.70579 5.52361 1502 2 H 10.1697 4.19042 16.6595 -0.0202542 0.0144687 -0.0211137 4.58474 -1.88872 -1.00048 1503 2 H 10.5346 5.48593 15.7347 0.02128 0.0109051 -0.00977815 -4.37021 -3.85041 -2.25331 1504 1 O 9.55811 18.578 19.2671 -0.00254785 0.00218385 0.00485092 2.11215 8.11112 2.58719 1505 2 H 10.5291 18.4044 19.1027 -0.00250739 0.00378598 0.00344056 -0.627699 -4.23683 1.09689 1506 2 H 9.0449 17.726 19.1629 0.00086323 -0.00193806 0.0218319 -3.44718 3.51562 1.10552 1507 1 O 17.9755 8.51493 0.139086 -0.00153499 0.000692486 -0.00258787 4.22778 1.23822 -5.40376 1508 2 H 17.0876 8.10326 0.34413 0.0118688 -0.0209075 0.0119947 3.04284 -0.80187 -0.443876 1509 2 H 17.8838 9.13389 24.1833 -0.0298541 7.36101e-05 0.000274275 -1.22778 -1.64213 1.04433 1510 1 O 20.0848 14.0352 23.8327 0.00309105 -0.00672213 -0.00508142 0.432657 2.08462 3.50817 1511 2 H 20.6727 13.5335 24.4674 0.0130616 0.00848447 -0.00229451 1.43051 -3.13147 -5.0351 1512 2 H 20.6491 14.6049 23.2352 -0.00806672 -0.000672351 -0.00982632 -1.86451 -1.48607 -2.27393 1513 1 O 23.145 23.9579 15.2468 -0.00483786 0.00912426 -0.00125895 2.58115 10.7085 10.4824 1514 2 H 23.257 0.107378 15.4448 -0.00502082 0.00863515 0.00120945 6.32374 0.213447 -0.928059 1515 2 H 23.0274 23.4549 16.1031 0.00358588 0.00586078 -0.00202554 -0.532443 2.55968 1.3766 1516 1 O 11.9036 21.2442 20.9315 -0.00239171 0.00136232 0.00351885 8.98086 -3.0156 2.09329 1517 2 H 12.3193 20.3889 20.6223 0.00827716 0.00803329 -0.000523546 6.13825 1.98834 3.1474 1518 2 H 12.2628 22.0043 20.3899 -0.0218868 0.00672873 -0.00179924 -6.87209 -0.928924 -3.77846 1519 1 O 24.143 0.497008 3.47171 0.00106338 -0.00306561 -0.00260039 -18.2919 -17.2374 3.40913 1520 2 H 23.39 0.965343 3.00935 0.0141841 0.00229823 -0.0184927 1.88491 1.70118 0.576285 1521 2 H 24.0607 24.3351 3.32764 3.62935e-05 -0.00207078 -0.00871308 -0.778451 -0.16944 -5.21362 1522 1 O 11.219 16.6405 0.603084 -0.000875921 -0.00614888 0.00306489 -11.4461 6.21472 -0.396833 1523 2 H 10.7125 17.1421 1.30441 -0.00789653 -0.000874854 -0.00578399 1.21162 0.225533 0.877456 1524 2 H 11.7802 17.279 0.0763893 -0.0270452 -0.00447 -0.0228158 1.67665 -5.16374 2.11564 1525 1 O 1.8224 22.9611 18.3265 -0.0054891 0.00571281 0.00213534 7.59559 -3.383 -6.41547 1526 2 H 2.02153 23.8624 18.7113 -0.000783587 0.0126196 -0.0165025 -0.958663 -0.759884 -1.13423 1527 2 H 2.6444 22.3929 18.3657 -0.000910958 0.0113891 -0.0114151 -1.81376 -2.13543 3.79241 1528 1 O 19.6955 15.9571 1.1295 0.00538241 -0.00413826 -0.00294303 -1.54296 15.6392 -9.30108 1529 2 H 20.0783 15.8658 2.04883 0.00288114 0.00896476 -0.000583556 -0.944215 -7.76786 -1.65185 1530 2 H 19.9097 15.1386 0.596409 -0.00691643 -0.0186019 0.0143278 -7.26102 3.91246 -4.86484 1531 1 O 19.9545 1.09867 22.0018 0.00207757 0.0064483 -0.000796621 4.20406 3.76847 -9.46304 1532 2 H 20.6359 0.408102 22.2445 0.00728689 0.0123216 0.00126906 -2.53525 -1.33282 1.91235 1533 2 H 19.9905 1.27103 21.0174 -0.00653121 -0.00400894 -0.00291847 -0.664496 -5.81693 -1.17101 1534 1 O 17.8297 16.9709 20.4913 -0.00316459 -0.000392548 -0.00121933 -4.87721 -10.556 7.02335 1535 2 H 18.0089 16.2878 21.1993 0.00356478 -0.00139965 -0.00390787 1.01615 1.28412 1.7278 1536 2 H 17.3391 16.5432 19.732 0.00259279 -0.00262531 -0.00366081 3.70111 -3.64961 -0.250695 ITEM: TIMESTEP 50092 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00451929 24.8299 0.00451929 24.8299 0.00451929 24.8299 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3383 23.1005 21.0321 0.0025158 0.00554098 0.00202335 -1.05775 17.9876 -8.09421 2 2 H 18.2871 23.3078 20.7935 0.00175026 -0.00791391 -0.0125059 -1.16279 -1.9196 -3.32258 3 2 H 17.2533 23.0256 22.0257 0.014567 0.0170536 0.00389642 4.8358 -5.74453 -1.35275 4 1 O 2.27224 19.1293 19.3778 0.00301477 -0.00252106 0.00348292 2.81386 -1.67402 13.4482 5 2 H 2.2617 19.5675 18.4789 -0.00867429 -0.0145538 -0.00218531 -3.12216 -5.03714 -0.613348 6 2 H 2.10146 19.8154 20.085 -0.0112162 0.00282166 -0.0051879 0.787007 1.64484 -1.82416 7 1 O 4.24622 2.9545 1.08447 0.0015783 -0.00316836 0.00439367 2.90898 -5.10226 1.23934 8 2 H 3.92113 2.15984 1.59723 0.0157206 -0.0298425 -0.0280237 1.75291 4.01071 -1.54262 9 2 H 3.55607 3.22254 0.41221 0.00556671 -0.000688384 0.00133506 -0.12222 2.93931 1.88637 10 1 O 6.77658 23.0626 24.6055 -0.00278599 0.00326023 -0.0093815 -8.67877 4.32781 -6.15645 11 2 H 6.58814 22.1063 0.00380304 -0.0104171 0.00545313 -0.00655286 3.82882 0.415062 2.88837 12 2 H 7.59061 23.1155 24.027 -0.00870997 -0.00582005 -0.0184914 -2.19169 2.01846 -1.61379 13 1 O 7.46218 2.56703 4.37173 -0.000576612 -0.00503158 -0.000409933 10.7934 -8.4682 -1.73475 14 2 H 8.4079 2.2536 4.28541 -0.00422171 -0.0109576 -0.0183803 -0.487825 -0.561767 -1.81058 15 2 H 6.99745 2.03363 5.07855 0.00671696 -0.00870046 0.00156988 1.99256 0.307012 1.07093 16 1 O 17.8497 15.0398 22.6536 0.00831223 0.00145472 -0.00731676 0.326793 4.26412 -0.27434 17 2 H 18.7094 14.7647 23.084 0.000601241 0.00260081 0.00872373 -2.5096 -1.85833 1.76856 18 2 H 17.4915 14.2811 22.1095 0.00772841 -0.0067397 0.00453439 -0.907349 2.90574 -2.06217 19 1 O 14.1097 22.447 22.7723 -0.000480664 -0.00447182 -0.00938601 -1.75536 -0.709918 -2.61879 20 2 H 14.4116 21.5603 23.1227 -0.00418033 0.000433968 0.00610757 5.86873 3.71233 2.11235 21 2 H 13.446 22.3067 22.0376 -0.0249655 -0.0142059 0.0146439 2.55927 -2.93303 2.22059 22 1 O 16.6203 2.04098 22.0394 0.00161155 0.00482831 -0.0056677 -5.16777 -6.35433 -1.4402 23 2 H 15.9692 2.63805 21.5707 -0.0099558 0.00402599 0.00944686 1.3128 0.951316 1.33649 24 2 H 17.5189 2.12434 21.6086 -0.0021387 0.0263766 -0.00923784 -0.207438 1.05706 3.31152 25 1 O 1.17136 3.88782 0.242446 -0.0028227 0.00334701 0.00243191 -3.04304 -1.09343 2.00631 26 2 H 0.379526 3.51415 24.5846 -0.00645318 0.00303627 0.00867134 3.52474 -2.65197 -3.58771 27 2 H 1.2753 4.85573 24.8388 -0.00368553 0.00279943 -0.000133423 -0.90615 -0.395832 -1.26414 28 1 O 6.30715 13.9737 3.72988 0.00391823 -0.00249891 -0.00604411 6.4854 -9.65534 -7.65919 29 2 H 6.55271 13.6024 2.83439 -0.0399093 -0.0293712 -0.00691564 1.15929 3.03917 5.3888 30 2 H 6.06275 14.9388 3.63492 -0.00241889 -0.00582557 -0.0232982 -4.60927 -2.3703 3.99559 31 1 O 8.9866 0.975585 21.4977 0.000938782 -0.00531866 -0.00312012 -1.19362 12.306 -0.926429 32 2 H 9.1784 0.592269 20.5942 0.0188399 -0.00198928 -0.000703068 -1.82059 4.03329 -0.850422 33 2 H 8.08985 1.41812 21.4886 -0.00231491 -0.0122658 -0.0170629 -2.88865 -6.34005 5.0407 34 1 O 7.80675 8.81481 6.20995 -0.00282396 -0.0050946 0.00162843 4.33284 -10.8469 6.63167 35 2 H 8.49906 9.51484 6.03458 -0.0124094 0.0049289 0.00402037 -2.40408 0.771647 -1.30815 36 2 H 7.20583 9.1182 6.9495 -0.0124548 -0.0119123 -0.00344405 0.633681 -2.10779 0.684948 37 1 O 7.67262 8.96438 24.0533 -0.00200087 0.00162254 0.00372982 -20.4985 0.954047 -7.5936 38 2 H 7.1912 8.86116 0.0984269 0.00915342 0.0158133 0.0115201 5.58372 0.694071 2.26129 39 2 H 8.62889 8.69485 24.1673 -0.00594396 -0.0179719 -0.00963201 -0.313441 7.26429 -4.39887 40 1 O 17.1135 0.405365 15.5553 -0.0051051 -0.00269078 0.00255827 -0.631495 1.42005 -7.67068 41 2 H 17.3949 24.8776 14.663 -0.00523418 0.0190064 -0.00601258 -0.477683 4.10596 -0.679313 42 2 H 17.9242 0.598622 16.1081 -0.00454473 0.00381877 -0.000592472 -0.928223 -0.740913 0.782999 43 1 O 19.9189 1.88 3.03324 -0.00233207 -0.000873636 0.00598149 -4.29443 -3.35335 8.44927 44 2 H 19.0065 2.10271 2.68967 -0.000756109 0.000423243 0.00274758 3.27565 3.99162 -5.88028 45 2 H 20.0095 0.88784 3.11983 0.0119358 -0.00334601 -0.0375227 -3.04857 4.68687 0.412549 46 1 O 23.5904 0.982376 6.32824 -0.00682483 -0.00290533 0.00407393 -4.85441 -0.885601 -0.121694 47 2 H 23.5606 0.423051 5.49978 -0.0153216 -0.00092851 0.00307963 2.43336 3.77982 -2.40334 48 2 H 22.8851 1.68959 6.27852 -0.00306665 0.00122005 0.01011 0.801442 0.76175 0.27152 49 1 O 22.3756 8.98315 12.409 0.00475188 0.00425588 0.00035056 -2.52147 -3.7211 2.8024 50 2 H 22.3641 8.04314 12.0679 -0.00129275 0.00704285 -0.00703766 -3.20989 -0.944969 3.09884 51 2 H 21.5325 9.16432 12.9154 0.00841097 0.00393764 0.00648522 2.14796 2.62872 2.63967 52 1 O 2.57308 4.23958 22.1075 0.000362173 0.00274467 -0.00168355 -6.66571 -4.8428 -6.17265 53 2 H 1.72389 3.76273 22.3346 0.00556957 -0.00314115 0.00526968 1.32583 -2.70464 -0.307742 54 2 H 2.95725 3.85477 21.2682 0.00645828 -0.00779227 0.00596986 0.654724 2.35604 -0.458612 55 1 O 5.36084 9.42073 4.21166 0.000550217 0.00627118 0.00486941 -2.81829 -2.58633 1.80584 56 2 H 6.20016 9.96228 4.16317 0.00243349 0.00216003 -0.00792527 -0.183083 -0.847943 2.63866 57 2 H 5.00283 9.27744 3.28895 -0.00105497 -0.0125304 0.00843691 1.01108 1.94448 0.347063 58 1 O 11.3784 10.365 8.29712 0.00335274 -0.00313463 -0.00566586 1.1403 -0.649352 -2.35561 59 2 H 10.9308 9.88053 9.04878 -0.0134551 -0.0274003 -0.0313344 2.23838 3.41867 -1.60683 60 2 H 10.7787 10.3655 7.49684 0.0140256 0.0378339 -0.0135933 -1.35264 1.71997 6.5787 61 1 O 6.36853 14.0403 20.2067 0.00082132 0.00840682 0.00143486 -7.01992 17.4788 3.00505 62 2 H 6.16455 14.3909 21.1208 -0.00294498 0.0030183 0.00262178 2.53066 -4.398 2.77999 63 2 H 6.6047 13.0704 20.2667 -0.0096948 0.00549129 -0.00457337 8.91471 3.47682 -5.62287 64 1 O 19.7384 24.0952 3.37921 -0.00197801 0.00717819 0.000495491 0.767037 -1.9624 -5.57367 65 2 H 19.6088 23.8496 4.33992 -0.00342193 0.00520798 -0.000234372 1.84018 1.40134 0.207616 66 2 H 18.9774 23.7373 2.83809 -0.00425558 0.0135335 -0.000455799 0.580409 -3.27961 1.29666 67 1 O 20.8824 8.53367 0.0737878 0.00142563 0.00165097 -0.00425346 -5.83405 6.95365 2.85278 68 2 H 21.3674 8.78643 0.91102 -0.0152649 0.00716941 0.00369538 -3.8308 1.14412 0.836109 69 2 H 19.9113 8.40718 0.276394 -0.00594924 0.0226148 -0.0267208 1.43375 -1.60473 -4.61717 70 1 O 4.5137 5.40936 2.68258 -0.00428624 0.00403719 -0.00823327 -4.05437 -1.33382 -18.1106 71 2 H 3.89251 6.06976 2.26059 -0.00528711 -0.000616333 -0.0139742 -0.652759 0.392389 0.635055 72 2 H 4.6504 4.63688 2.06236 -0.0103774 -0.00551113 0.00238195 -4.41839 -0.869185 -0.0549583 73 1 O 23.9967 8.85406 2.72665 -0.00343113 0.0025311 0.00399167 -9.32182 14.6586 -12.7737 74 2 H 24.5438 8.06437 3.00452 0.00725249 0.00820576 -0.000985287 -5.07425 -2.2172 -2.58587 75 2 H 24.2832 9.65802 3.24787 -0.0146937 0.00296764 0.00942257 -2.44159 -4.36006 7.5176 76 1 O 10.5325 14.2242 13.7697 0.00454629 -0.00104309 0.000696251 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0.01937 0.00849403 1.9808 -1.46431 -1.45844 1455 2 H 7.43765 9.68662 1.69271 -0.00371151 0.0156843 -0.00539963 3.36488 -3.02391 -2.35239 1456 1 O 16.5191 13.7455 20.4546 -0.00487732 -0.00697882 0.00141268 1.59961 -1.94127 7.14635 1457 2 H 16.9576 12.859 20.3065 0.0110188 0.000995563 0.00087562 -3.71454 -0.0124747 -5.9517 1458 2 H 15.6018 13.6055 20.8276 -0.00649694 -0.0239715 -0.00903453 0.422746 0.6646 -1.19451 1459 1 O 20.7675 13.9952 16.6712 0.00046179 -0.000555813 0.00438717 4.32677 5.22236 2.35727 1460 2 H 20.4874 13.6651 17.5727 0.00132215 0.00547228 0.00682243 -5.09352 4.31591 -0.238725 1461 2 H 21.6494 14.4609 16.7459 -0.00547515 0.0109134 0.00258925 -0.0382497 -0.487601 2.69617 1462 1 O 13.9099 8.79213 1.5335 0.00128845 0.00367112 -0.00900803 9.93763 -11.9373 -1.29246 1463 2 H 14.2499 9.21885 2.37158 -0.0034363 0.00192833 -0.00623877 -0.391269 3.96746 -2.23503 1464 2 H 14.4961 8.01888 1.29163 -0.0324236 -0.0327657 0.025793 -3.89486 7.22533 0.331642 1465 1 O 23.7472 9.05539 20.2996 0.00581776 0.000994165 0.00682552 -3.73077 0.552732 -8.71288 1466 2 H 22.7501 9.08172 20.371 0.00473276 -0.00343208 -0.00682539 0.896011 -0.880698 7.74862 1467 2 H 24.0386 8.13503 20.0386 0.0126359 0.00550027 -0.00139128 -0.320155 -1.84816 7.46619 1468 1 O 3.55759 0.658425 2.46477 -0.0022805 0.00678362 0.00333717 9.02769 0.153525 -7.12849 1469 2 H 2.98156 0.565783 3.27698 -0.0130052 0.00132361 -0.00494537 -2.324 -0.83581 -3.29847 1470 2 H 4.27888 24.7914 2.48693 8.24032e-05 0.00953045 0.0104712 2.21944 2.16053 3.5313 1471 1 O 21.5899 23.4086 13.2691 -0.00101317 0.00475154 0.00340638 -11.0313 0.272844 -14.7426 1472 2 H 21.8992 23.9073 12.4594 -0.000649577 0.00447864 0.00341671 5.81359 -2.09304 0.331018 1473 2 H 22.1832 23.6292 14.0433 0.0127275 -0.0130427 -0.00209737 -4.09394 -3.58706 0.962753 1474 1 O 10.8961 17.2463 4.97353 -0.00158611 -0.00177318 0.00605378 -2.77429 -0.713255 -6.24674 1475 2 H 11.0945 16.2747 5.10291 -0.019631 -0.00555194 0.00517158 1.816 1.57272 1.93402 1476 2 H 10.0374 17.3471 4.47104 0.0124156 0.0143251 -0.0146387 -0.227633 -3.86259 3.27849 1477 1 O 9.07008 16.3949 21.9101 -0.00655036 0.00426334 0.00307071 9.62865 -2.29048 -10.5891 1478 2 H 9.99708 16.6679 21.6527 0.00163685 -0.0156634 0.0114963 -1.47228 2.07999 -0.574425 1479 2 H 8.51265 16.2903 21.0864 0.00525429 -0.00728485 -0.00343471 -1.9929 3.09459 1.67032 1480 1 O 11.587 9.28132 21.9513 -0.00281214 0.00139687 -0.00256765 5.28165 6.59022 -0.207028 1481 2 H 10.8458 9.70154 21.4276 -0.00746735 0.00436455 0.00646239 0.8128 0.951837 0.356173 1482 2 H 11.9169 9.92759 22.6395 0.019789 0.00629167 -0.0180863 3.13613 0.741288 -4.46077 1483 1 O 10.167 8.50186 23.9803 0.00504128 -0.00813835 -0.00574801 5.35869 -15.3188 14.7428 1484 2 H 10.677 8.44901 0.0135754 0.01357 0.00356116 -0.0101528 3.15832 4.17375 -1.14005 1485 2 H 10.807 8.50024 23.2119 -0.00253693 -0.0163578 -0.0120081 -2.00328 5.53002 -0.443135 1486 1 O 20.9188 21.9161 21.65 -0.0018353 -0.00959305 -0.00556114 1.91815 -14.8654 0.36673 1487 2 H 20.5803 21.0998 22.1182 -0.00767357 -0.00126981 0.00461407 -8.67219 4.37574 1.72536 1488 2 H 20.4121 22.0457 20.7976 -0.00684245 -0.0116635 -0.00286718 1.99549 2.78118 -0.35735 1489 1 O 4.14494 21.4648 18.9345 -0.00690863 -0.0035928 0.00131088 -11.8148 0.459437 0.425952 1490 2 H 3.95715 20.581 18.5058 0.00541343 -0.00557676 9.53986e-05 2.40503 0.326071 -0.953738 1491 2 H 4.40971 21.323 19.8883 0.0137149 -0.00256579 -0.00429488 -0.857838 1.71349 -0.904208 1492 1 O 1.99001 24.6608 0.489907 0.00170128 0.000652711 0.0023901 -0.759136 4.52042 -0.244212 1493 2 H 2.64994 0.239186 1.12358 -0.00672413 -0.00960118 0.0176239 -2.23231 -2.13322 2.16123 1494 2 H 1.06378 -0.027792 0.841306 -0.00199295 -0.0188926 0.000199511 -0.922759 3.55063 -6.50697 1495 1 O 12.1788 16.63 15.6855 -0.00229487 0.00225033 0.00422529 0.685879 -0.766892 7.86452 1496 2 H 11.9961 17.0517 14.7973 -0.00803796 -0.0162857 -0.0033484 3.5806 -2.72437 -0.262616 1497 2 H 12.4671 17.3334 16.3354 -0.016549 0.0186118 -0.00719928 4.18063 -0.695393 -2.95605 1498 1 O 3.83521 16.8364 18.7069 0.00162992 0.00434676 0.00154558 -2.93281 2.35821 0.843517 1499 2 H 3.42647 17.6804 19.0542 -0.00962073 -0.00109481 0.00142059 -2.49605 -0.692394 -1.86448 1500 2 H 4.20822 16.998 17.7932 -0.0149609 0.0049502 -0.00510589 3.97239 -0.7431 2.49742 1501 1 O 10.8644 4.60846 16.0667 0.00314911 0.00848232 0.00175517 8.65059 3.48969 4.21818 1502 2 H 10.1503 4.20414 16.6384 -0.0181171 0.0136467 -0.0211621 5.71218 -2.07217 0.767352 1503 2 H 10.5549 5.49574 15.7246 0.0194292 0.00939815 -0.0105438 -4.54761 -3.41054 -1.43598 1504 1 O 9.55547 18.5805 19.2722 -0.00248876 0.0023955 0.00492013 2.40743 8.07538 2.70599 1505 2 H 10.5264 18.4075 19.1067 -0.0027619 0.00200937 0.00391262 -0.59861 -4.32352 1.1777 1506 2 H 9.0449 17.7251 19.1853 -0.000616751 -0.000438204 0.0221369 -3.68389 3.71122 0.364397 1507 1 O 17.9743 8.51547 0.135905 -0.0014243 0.000717323 -0.00272882 4.23704 0.661369 -5.3767 1508 2 H 17.1003 8.082 0.355519 0.0130892 -0.021107 0.0117785 2.83736 -0.15954 -0.597836 1509 2 H 17.854 9.13348 24.1843 -0.0302655 -0.000569111 0.000765242 -0.754581 -1.45473 1.32133 1510 1 O 20.0882 14.0286 23.8282 0.00310248 -0.006657 -0.005001 0.441841 2.89555 2.64203 1511 2 H 20.6864 13.5414 24.4645 0.0135881 0.00708939 -0.00436893 1.10661 -3.59046 -4.96019 1512 2 H 20.641 14.6041 23.2253 -0.0087279 -0.00128423 -0.0106609 -1.32134 -1.46221 -1.74741 1513 1 O 23.1407 23.9676 15.2458 -0.0047562 0.00940296 -0.000979078 3.66341 10.6067 10.9218 1514 2 H 23.2537 0.115535 15.4459 -0.00246077 0.00873305 0.00081391 6.01144 0.258326 -0.977783 1515 2 H 23.0313 23.4618 16.1015 0.00330088 0.00691027 -0.00145594 -0.840736 2.49714 1.36793 1516 1 O 11.9013 21.2459 20.9354 -0.0021538 0.00128439 0.00356807 9.21434 -2.94399 1.67137 1517 2 H 12.3288 20.3977 20.6227 0.0108607 0.00891721 0.000809329 6.31013 2.27071 3.27486 1518 2 H 12.2395 22.0112 20.3876 -0.024614 0.00624996 -0.00323688 -6.26882 -1.37797 -3.14863 1519 1 O 24.1443 0.49321 3.46877 0.000587925 -0.00350632 -0.00251661 -18.0699 -16.468 2.99795 1520 2 H 23.405 0.967507 2.99058 0.0148488 0.00298021 -0.0180494 1.31821 1.58486 1.55978 1521 2 H 24.0611 24.3335 3.31746 -0.000226031 -0.00212128 -0.0108184 -0.485521 -0.0739131 -4.93079 1522 1 O 11.2179 16.6346 0.605641 -0.00119238 -0.00599638 0.00304354 -12.7565 5.44803 -1.23567 1523 2 H 10.7048 17.1415 1.29833 -0.00726448 -0.000759101 -0.00532416 1.83379 0.332204 1.33812 1524 2 H 11.7535 17.2737 0.0534872 -0.0262045 -0.00652501 -0.0218251 2.37434 -4.73806 2.65793 1525 1 O 1.81656 22.9672 18.3288 -0.0052915 0.00562877 0.00195336 7.51647 -3.04435 -7.50199 1526 2 H 2.02011 23.8753 18.6948 -0.0011269 0.0122461 -0.0168619 -0.69557 -1.04001 -0.597777 1527 2 H 2.64269 22.4043 18.3553 -0.00166839 0.010425 -0.00969403 -1.83581 -2.50983 4.50041 1528 1 O 19.7011 15.9533 1.12596 0.00533891 -0.0037292 -0.00318666 -1.78396 15.6447 -9.33166 1529 2 H 20.0813 15.8733 2.04746 0.00252081 0.00577003 -0.00121468 -0.791938 -7.62544 -1.38914 1530 2 H 19.9016 15.1209 0.609225 -0.0098802 -0.0169305 0.0122329 -7.01952 4.14062 -5.22893 1531 1 O 19.9569 1.10468 22.0013 0.00218634 0.00654275 -0.00104944 4.11466 3.45519 -9.87264 1532 2 H 20.643 0.419636 22.2466 0.00620484 0.0117227 0.00206178 -2.67843 -1.55252 1.90726 1533 2 H 19.9842 1.26534 21.0146 -0.00680546 -0.00642365 -0.00335883 -0.657006 -5.81802 -0.950799 1534 1 O 17.8267 16.9706 20.4905 -0.003282 -0.000668841 -0.0010347 -4.10237 -10.5746 7.09675 1535 2 H 18.0129 16.2869 21.1961 0.00391096 -0.000866358 -0.00316981 0.651867 1.28545 1.82843 1536 2 H 17.3427 16.54 19.7286 0.00401191 -0.00405094 -0.00370589 3.13672 -3.2196 0.0334713 ITEM: TIMESTEP 50093 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00372168 24.8307 0.00372168 24.8307 0.00372168 24.8307 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3412 23.107 21.0346 0.00249827 0.00601037 0.00180813 -0.278138 17.9218 -8.36205 2 2 H 18.289 23.3002 20.7808 0.00124399 -0.00872986 -0.0138201 -1.2764 -2.01288 -3.01155 3 2 H 17.2692 23.0421 22.03 0.0164951 0.0145373 0.00332318 4.45636 -6.37781 -1.40894 4 1 O 2.27464 19.1272 19.3819 0.00306695 -0.00256129 0.00381541 1.18218 -1.40809 11.9872 5 2 H 2.25173 19.5523 18.477 -0.00973139 -0.0165147 -0.0023351 -1.97239 -4.41315 -0.108675 6 2 H 2.08975 19.8191 20.08 -0.0106816 0.00344407 -0.00585639 1.78773 1.35452 -1.3975 7 1 O 4.24731 2.95066 1.08816 0.00166504 -0.00330199 0.00441072 3.72783 -5.12335 0.0731594 8 2 H 3.93666 2.13017 1.56819 0.0162632 -0.0279828 -0.0283897 0.86333 4.94635 -0.223878 9 2 H 3.56105 3.22187 0.413165 0.00545656 0.000483715 0.00215742 -0.407866 2.70827 2.07624 10 1 O 6.77332 23.0666 24.5968 -0.00300607 0.00336823 -0.00953257 -8.15756 3.9379 -5.41446 11 2 H 6.57814 22.1124 -0.00294813 -0.00888662 0.00559216 -0.00546751 3.54427 0.255464 2.34052 12 2 H 7.58113 23.1108 24.0089 -0.00961863 -0.00499714 -0.0191533 -2.18759 1.946 -1.57779 13 1 O 7.46142 2.56125 4.37078 -0.000299019 -0.0052502 -0.00046197 10.4358 -8.26073 -2.2458 14 2 H 8.40332 2.24188 4.26613 -0.00440574 -0.0111246 -0.0189511 -0.399378 -0.244332 -0.94181 15 2 H 7.00423 2.02433 5.07987 0.00749701 -0.00850796 0.00202019 1.76685 0.619495 1.09903 16 1 O 17.8583 15.0415 22.647 0.00831725 0.00156441 -0.00731535 0.0726387 4.12757 0.368074 17 2 H 18.7099 14.7671 23.0938 -0.00044241 0.00182302 0.00939616 -2.51907 -1.8891 1.47248 18 2 H 17.4994 14.2751 22.1142 0.00733426 -0.005517 0.00361784 -0.990949 2.98496 -2.35366 19 1 O 14.1094 22.4432 22.7636 -0.000540132 -0.00448884 -0.00943789 -2.79363 -0.599942 -1.36668 20 2 H 14.4087 21.5621 23.1299 -0.00167609 0.00195553 0.00682014 6.19727 3.61921 1.32182 21 2 H 13.4216 22.2925 22.0534 -0.0238119 -0.0154236 0.0154957 2.99645 -2.93611 1.8851 22 1 O 16.6221 2.04506 22.0344 0.00147989 0.00466621 -0.0057033 -4.89815 -6.03351 -1.29303 23 2 H 15.9598 2.64165 21.5811 -0.00944486 0.00439563 0.0100248 1.14791 0.830234 1.44949 24 2 H 17.517 2.15028 21.6006 -0.00224854 0.0267625 -0.00790334 -0.322067 0.805536 3.11757 25 1 O 1.16777 3.8906 0.244122 -0.00290021 0.00332198 0.00247777 -2.89007 -0.814601 1.50555 26 2 H 0.373031 3.51607 24.5933 -0.00500036 0.00192626 0.00716801 3.4748 -2.69616 -3.65492 27 2 H 1.27071 4.85796 24.8392 -0.00407645 0.00263938 -0.000657443 -0.977872 -0.375038 -1.26083 28 1 O 6.31076 13.9712 3.72318 0.00405409 -0.00276226 -0.00623718 3.9127 -10.4906 -7.11839 29 2 H 6.51266 13.5737 2.82798 -0.0390439 -0.0279348 -0.00477328 3.00578 3.8785 4.93316 30 2 H 6.05897 14.9326 3.61189 -0.00416564 -0.00672169 -0.0214461 -3.80756 -1.94827 4.92601 31 1 O 8.98731 0.969692 21.4952 0.00091373 -0.00499515 -0.00313825 -0.720594 12.4261 -0.46588 32 2 H 9.19665 0.590357 20.5939 0.0179423 -0.000350155 -0.00108563 -2.50258 3.86444 -0.993006 33 2 H 8.08666 1.40383 21.4731 -0.00350709 -0.0148948 -0.0148845 -2.85601 -6.32913 5.45362 34 1 O 7.80368 8.80935 6.21127 -0.00271489 -0.00537109 0.00179447 4.00419 -10.3087 6.07053 35 2 H 8.4859 9.51974 6.03792 -0.0133333 0.00515597 0.00349228 -2.04938 0.323012 -1.23596 36 2 H 7.19317 9.10563 6.94585 -0.012179 -0.0127198 -0.00318073 0.693664 -1.7842 0.583451 37 1 O 7.67004 8.96579 24.0577 -0.00252289 0.00163384 0.00353405 -19.4293 -0.0868435 -7.37191 38 2 H 7.20118 8.87689 0.109625 0.0114325 0.0160293 0.0123471 5.39887 0.348416 1.7245 39 2 H 8.62263 8.67814 24.1575 -0.00594805 -0.0147486 -0.0113371 0.293077 8.26524 -3.81785 40 1 O 17.1087 0.401921 15.558 -0.00511921 -0.00264889 0.00234131 -0.457143 1.77871 -8.91791 41 2 H 17.3899 24.8983 14.657 -0.00539507 0.0205703 -0.00618836 -0.298183 3.43212 -0.168398 42 2 H 17.9198 0.601527 16.1079 -0.00496048 0.00351418 -0.000223438 -1.07559 -0.726294 0.995092 43 1 O 19.917 1.87841 3.03873 -0.00243552 -0.000945349 0.00617271 -3.62207 -2.13288 6.18651 44 2 H 19.0069 2.1033 2.69057 0.000599635 0.00214656 0.000423028 3.2568 4.31207 -5.32004 45 2 H 20.0213 0.884726 3.08179 0.0106236 -0.00141651 -0.0368325 -3.27303 4.60989 2.9086 46 1 O 23.5843 0.978725 6.33192 -0.0069495 -0.00293822 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0.00852903 1.06688 2.21862 0.0978097 58 1 O 11.3817 10.3617 8.29116 0.00337832 -0.00313915 -0.00573898 0.822673 0.297777 -3.24784 59 2 H 10.9177 9.85367 9.01689 -0.0124605 -0.0259387 -0.0318715 2.55214 3.62061 -0.984827 60 2 H 10.7924 10.4036 7.4843 0.013418 0.0383089 -0.0108598 -1.57309 0.573293 6.59099 61 1 O 6.36887 14.049 20.2087 0.000644895 0.00886122 0.00150884 -6.47148 17.2895 2.65528 62 2 H 6.16173 14.3931 21.1245 -0.00194252 0.001185 0.00373973 2.29926 -4.43526 2.60704 63 2 H 6.59648 13.0767 20.2615 -0.00594641 0.00691586 -0.00682908 9.14543 3.38799 -5.24661 64 1 O 19.7369 24.1031 3.37906 -0.00195388 0.00710862 0.000338962 1.07473 -3.3445 -6.39679 65 2 H 19.6063 23.8558 4.33921 -0.00264587 0.00585439 -0.000132995 1.89879 1.71397 0.280833 66 2 H 18.9736 23.7509 2.83729 -0.00403847 0.0121248 0.000106091 0.465242 -3.50663 1.41071 67 1 O 20.8842 8.53517 0.0687784 0.00125573 0.00184316 -0.00417195 -7.15703 7.74797 3.37304 68 2 H 21.3519 8.79361 0.91415 -0.0167845 0.00757116 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0.010325 -2.68814 3.05137 6.81844 1437 2 H 5.28233 15.9397 24.1284 0.00307019 0.0219584 0.00894058 -0.179235 -1.27511 3.21199 1438 1 O 3.52096 12.1759 17.8395 -0.00141581 -0.000747395 -0.00593496 -5.51835 -0.624852 -1.87791 1439 2 H 3.05061 12.5067 17.0213 0.00814771 0.00166101 -0.0103939 -0.397323 2.26389 1.25123 1440 2 H 3.34656 12.8014 18.6001 0.0125355 0.0118759 -0.0132151 6.7262 0.0958789 0.0276434 1441 1 O 24.5539 21.7493 23.0575 -0.0014684 0.000149978 -0.00141164 -10.2455 5.65716 2.1776 1442 2 H 0.599087 22.2341 22.9897 -0.000247241 -0.00240211 -0.00315593 0.665724 -1.82297 2.60461 1443 2 H 23.9471 22.2407 23.6823 -0.00506659 0.0113533 -0.0137926 0.69935 -1.04284 1.33445 1444 1 O 3.24465 15.7674 1.18316 0.00654238 0.0045215 -0.00122938 -0.443641 -4.79815 9.99285 1445 2 H 3.12814 16.7558 1.28071 -0.0130458 0.000210969 0.018625 -3.76899 -2.05994 -6.30452 1446 2 H 3.90817 15.4419 1.85688 -0.0134232 -0.00123855 0.0155919 0.772878 3.00984 -1.19465 1447 1 O 6.09497 18.9727 24.4639 -0.00229571 -0.00111869 0.00209748 -7.88372 -0.467779 1.54636 1448 2 H 5.63318 18.8187 23.5903 0.0140396 -0.00439571 -0.00590988 -1.98305 4.45658 1.09733 1449 2 H 6.92337 18.414 24.506 0.000607482 0.00436444 0.0167664 -1.72778 -0.961576 -3.84437 1450 1 O 9.81362 17.3842 11.9998 0.00263615 0.00144232 0.00692508 5.59292 10.3391 0.153828 1451 2 H 9.54492 16.8249 12.7841 0.000460708 -0.0157299 -0.00615055 -2.28578 -0.26432 -3.06173 1452 2 H 9.1462 18.1174 11.869 -0.00151113 -0.000786682 0.015968 -0.294044 -0.834118 -2.69519 1453 1 O 6.75495 8.96884 1.64378 0.00299185 0.00921662 0.000254898 3.16432 3.43296 18.3614 1454 2 H 6.91771 8.31995 2.38714 0.00574682 0.0186934 0.00786188 2.08536 -1.79382 -1.5865 1455 2 H 7.43431 9.7015 1.68614 -0.00227194 0.0144073 -0.00629186 3.57111 -3.12737 -1.9474 1456 1 O 16.5145 13.7386 20.4567 -0.00484048 -0.00702872 0.00159976 1.20903 -1.88745 7.16474 1457 2 H 16.9681 12.86 20.3067 0.00947306 0.000959114 -0.00159257 -3.73213 -0.163033 -5.94096 1458 2 H 15.5956 13.5817 20.8189 -0.0063228 -0.0236302 -0.00949499 0.415566 0.976768 -1.02524 1459 1 O 20.7686 13.9948 16.6759 0.000572533 -0.00040709 0.00444252 4.14367 6.15095 1.8837 1460 2 H 20.4882 13.6716 17.5798 -0.000777768 0.00710831 0.00664523 -5.02462 3.56779 -0.614291 1461 2 H 21.6445 14.4718 16.7493 -0.00542279 0.0106099 0.00371084 0.289878 -0.973074 2.70843 1462 1 O 13.9114 8.79542 1.52377 0.0015257 0.00335118 -0.00902636 8.20945 -12.5245 -0.12591 1463 2 H 14.2465 9.2214 2.36423 -0.00349909 0.00352104 -0.00717224 0.0883256 3.70711 -2.26352 1464 2 H 14.463 7.98733 1.31677 -0.0337537 -0.0296268 0.025763 -2.51785 7.89516 -0.473027 1465 1 O 23.7537 9.05618 20.3069 0.00572239 0.00101072 0.00659571 -3.55157 0.71551 -8.8502 1466 2 H 22.7557 9.07789 20.3663 0.00504475 -0.0038488 -0.0036362 0.607818 -1.12766 7.61741 1467 2 H 24.0519 8.13988 20.0392 0.0124562 0.00467127 0.0017255 -0.543853 -2.14569 7.55157 1468 1 O 3.55486 0.664455 2.46738 -0.00203755 0.00677238 0.00314044 9.5492 -1.00023 -7.91122 1469 2 H 2.96747 0.566172 3.27077 -0.0138741 0.0010488 -0.00629513 -1.86454 -0.488174 -3.20581 1470 2 H 4.2789 24.8022 2.4975 0.00094344 0.0103804 0.0119421 1.9294 1.93582 3.55713 1471 1 O 21.5893 23.4141 13.2724 -0.00129344 0.0047477 0.00301253 -10.4053 -0.557551 -15.372 1472 2 H 21.9004 23.9121 12.4629 0.00168353 0.00364103 0.00354695 5.42823 -1.94238 0.296908 1473 2 H 22.1957 23.6161 14.0415 0.0108279 -0.0142986 -0.00160581 -5.05802 -2.4658 1.40555 1474 1 O 10.8944 17.2448 4.97902 -0.00164848 -0.00179119 0.00588791 -1.99832 -0.668121 -6.42747 1475 2 H 11.0751 16.2697 5.10801 -0.0188284 -0.00491663 0.00598899 2.04877 1.48779 2.0052 1476 2 H 10.0496 17.361 4.45657 0.0121957 0.0126726 -0.0132376 -0.830492 -4.0983 3.47075 1477 1 O 9.06344 16.3994 21.9136 -0.00628698 0.00418825 0.00280388 10.5024 -3.44403 -9.81297 1478 2 H 9.99826 16.6529 21.6647 0.00099254 -0.0146204 0.0111302 -1.63206 2.9437 -1.18822 1479 2 H 8.51724 16.2839 21.0839 0.00435686 -0.00590432 -0.00275438 -2.33066 3.5565 1.6074 1480 1 O 11.5842 9.28261 21.9493 -0.00265989 0.00158144 -0.00257741 6.35757 7.5289 -0.54482 1481 2 H 10.8384 9.70593 21.4347 -0.00715583 0.00473284 0.00663522 0.687353 0.823245 0.477354 1482 2 H 11.9373 9.93387 22.6211 0.0209095 0.00649646 -0.0198465 2.26516 0.24621 -4.0227 1483 1 O 10.172 8.49327 23.9755 0.00516214 -0.00855124 -0.00535668 3.89473 -16.2746 15.1752 1484 2 H 10.6911 8.45318 0.00238875 0.0147968 0.00531545 -0.0106527 2.75461 4.2796 -1.27019 1485 2 H 10.8039 8.48478 23.2004 -0.00337137 -0.0138775 -0.0121901 -2.01771 6.4192 -0.435164 1486 1 O 20.9175 21.9069 21.6451 -0.00177382 -0.0099769 -0.00553293 2.78088 -14.5091 1.78051 1487 2 H 20.5713 21.1 22.1238 -0.0112771 0.000639185 0.00530881 -8.69212 4.82245 1.62272 1488 2 H 20.4062 22.0352 20.7952 -0.00597083 -0.0104195 -0.00301445 2.20353 3.21154 -0.352616 1489 1 O 4.13735 21.4618 18.9362 -0.00719558 -0.00358102 0.00131794 -10.1439 0.434511 0.116411 1490 2 H 3.96252 20.576 18.506 0.00628793 -0.00539208 -0.000292741 1.80929 0.563164 -0.916469 1491 2 H 4.42273 21.3213 19.8843 0.0132918 -0.00184937 -0.00464784 -1.17907 1.7382 -0.796968 1492 1 O 1.99103 24.6623 0.491528 0.00168025 0.000758791 0.00239266 -0.845746 3.59377 0.444654 1493 2 H 2.64213 0.22836 1.14093 -0.00764777 -0.0103609 0.018373 -2.21896 -1.52836 1.45035 1494 2 H 1.06087 -0.0467476 0.839411 -0.00236911 -0.017259 -0.00245604 -0.890006 4.31851 -6.28857 1495 1 O 12.1765 16.6326 15.6901 -0.00227985 0.00222493 0.00440888 0.458346 -1.17163 6.18402 1496 2 H 11.9888 17.0351 14.7941 -0.00652022 -0.0171854 -0.00335997 3.73156 -1.61261 0.206478 1497 2 H 12.4514 17.3522 16.3278 -0.0147644 0.0181753 -0.00827809 4.41598 -1.40553 -2.24297 1498 1 O 3.83625 16.841 18.7089 0.00154132 0.00439916 0.00156771 -3.83969 1.65729 0.851829 1499 2 H 3.41575 17.6795 19.0556 -0.0105581 -0.00137506 0.000687485 -2.02149 -0.65808 -1.66775 1500 2 H 4.19356 17.0031 17.789 -0.0132037 0.0046892 -0.0040693 4.49252 -0.51389 2.49669 1501 1 O 10.8675 4.61648 16.0688 0.00337392 0.00855784 0.00184716 8.54899 2.30188 2.82019 1502 2 H 10.1332 4.21683 16.6176 -0.0155797 0.012757 -0.0204824 6.51198 -2.21305 2.50487 1503 2 H 10.5733 5.50399 15.714 0.017517 0.00808205 -0.0109594 -4.66369 -2.92988 -0.567494 1504 1 O 9.55283 18.5834 19.2776 -0.00242184 0.00260615 0.00499193 2.70554 8.03991 2.79466 1505 2 H 10.5234 18.409 19.1113 -0.00300848 0.000204299 0.0044227 -0.589826 -4.37382 1.28055 1506 2 H 9.0433 17.7257 19.2079 -0.00218723 0.00113213 0.0221353 -3.88338 3.85526 -0.369287 1507 1 O 17.9733 8.51595 0.132317 -0.00131262 0.000727239 -0.0028685 4.30184 0.0983383 -5.31059 1508 2 H 17.1142 8.06058 0.366399 0.0142112 -0.0210474 0.0114979 2.57067 0.444331 -0.753085 1509 2 H 17.8239 9.1324 24.1861 -0.030478 -0.00112882 0.00136332 -0.272695 -1.24226 1.56053 1510 1 O 20.0918 14.0221 23.8239 0.00311471 -0.00657125 -0.00494375 0.499267 3.65044 1.72736 1511 2 H 20.7008 13.5478 24.4599 0.0139675 0.00552679 -0.00638583 0.722728 -3.93797 -4.75861 1512 2 H 20.6325 14.6026 23.215 -0.00916223 -0.00186841 -0.0112692 -0.772472 -1.35276 -1.185 1513 1 O 23.1367 23.9779 15.2451 -0.00464526 0.00967722 -0.000688084 4.81245 10.3859 11.3316 1514 2 H 23.2532 0.123531 15.4468 -4.35011e-05 0.00884174 0.000393387 5.63569 0.2664 -1.04838 1515 2 H 23.0351 23.4699 16.1006 0.00288315 0.00793839 -0.000885725 -1.1717 2.4576 1.37942 1516 1 O 11.8993 21.2477 20.9396 -0.00191005 0.00120796 0.00360576 9.42368 -2.8988 1.21758 1517 2 H 12.341 20.4076 20.6248 0.0135074 0.0099341 0.00219018 6.44409 2.63014 3.37876 1518 2 H 12.2135 22.0178 20.3843 -0.0270526 0.00558222 -0.00439939 -5.4844 -1.83874 -2.45322 1519 1 O 24.1454 0.488722 3.46572 0.000120844 -0.00392668 -0.00244079 -17.6513 -15.6879 2.79631 1520 2 H 23.4209 0.970081 2.97225 0.0152699 0.00361297 -0.0172141 0.712287 1.46439 2.46286 1521 2 H 24.0615 24.3322 3.30503 -0.000371146 -0.00212775 -0.0127963 -0.213733 0.042488 -4.60037 1522 1 O 11.2165 16.6289 0.607909 -0.00153961 -0.00586594 0.00300162 -13.8018 4.51719 -1.96468 1523 2 H 10.6978 17.1411 1.29257 -0.00639064 -0.000592215 -0.00468738 2.37588 0.471832 1.72956 1524 2 H 11.7277 17.2665 0.0314189 -0.0251012 -0.00837226 -0.0206274 2.93862 -4.1635 3.11066 1525 1 O 1.81068 22.9735 18.331 -0.00509749 0.00555217 0.00174319 7.31107 -2.80316 -8.56808 1526 2 H 2.01817 23.8881 18.6782 -0.0013525 0.0117643 -0.017002 -0.391573 -1.27977 -0.0791984 1527 2 H 2.64001 22.4148 18.3469 -0.00242397 0.00932266 -0.00769233 -1.80508 -2.80057 5.1435 1528 1 O 19.7069 15.95 1.12193 0.00528944 -0.00332305 -0.00342888 -1.9896 15.4102 -9.19912 1529 2 H 20.0841 15.8777 2.04529 0.0022274 0.00265566 -0.0017563 -0.62157 -7.38021 -1.22074 1530 2 H 19.8907 15.105 0.619614 -0.0127264 -0.0151606 0.0100032 -6.69597 4.38538 -5.51324 1531 1 O 19.9597 1.11054 22.0008 0.00229158 0.00662662 -0.00131323 3.93858 2.97155 -10.3039 1532 2 H 20.6492 0.430266 22.2496 0.00507372 0.0110466 0.00285077 -2.77102 -1.70428 1.89466 1533 2 H 19.9777 1.25699 21.0116 -0.00707391 -0.00881171 -0.0036953 -0.637256 -5.6894 -0.670823 1534 1 O 17.8237 16.9701 20.4901 -0.00337783 -0.000944467 -0.000848385 -3.23298 -10.5066 7.15072 1535 2 H 18.0173 16.2865 21.1939 0.00409881 -0.000338711 -0.00239392 0.253733 1.25687 1.9098 1536 2 H 17.3477 16.5355 19.7254 0.00518565 -0.00529268 -0.00362893 2.51928 -2.76412 0.336911 ITEM: TIMESTEP 50094 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00266296 24.8317 0.00266296 24.8317 0.00266296 24.8317 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3441 23.1141 21.037 0.00250216 0.00647552 0.00158831 0.584566 17.6748 -8.44334 2 2 H 18.2905 23.292 20.7671 0.000687049 -0.00957453 -0.0150057 -1.40693 -2.05916 -2.70415 3 2 H 17.287 23.0562 22.0338 0.0182435 0.0117896 0.00271946 3.97205 -6.85889 -1.49928 4 1 O 2.27686 19.1252 19.3865 0.00307645 -0.00259801 0.00410898 -0.443883 -1.40945 10.4788 5 2 H 2.24072 19.5355 18.4751 -0.0103052 -0.0181763 -0.00227639 -0.79476 -3.5969 0.391052 6 2 H 2.07855 19.8234 20.0745 -0.00973985 0.00395722 -0.00634309 2.74757 1.11882 -0.948973 7 1 O 4.24833 2.94648 1.0916 0.0017744 -0.00343097 0.00439522 4.64189 -4.7529 -1.24287 8 2 H 3.95238 2.10234 1.53883 0.0164134 -0.0257842 -0.0281935 -0.135647 5.64117 1.16235 9 2 H 3.56566 3.22213 0.41473 0.00522835 0.00155046 0.00305299 -0.6905 2.43191 2.23954 10 1 O 6.76972 23.0709 24.5882 -0.00321127 0.00346534 -0.00966417 -7.54763 3.5011 -4.68493 11 2 H 6.56949 22.1189 -0.00898927 -0.00747747 0.00567166 -0.00460625 3.24365 0.128883 1.80818 12 2 H 7.57065 23.1071 23.9904 -0.0105231 -0.00420705 -0.0197949 -2.17286 1.85987 -1.51784 13 1 O 7.46084 2.55506 4.3696 -3.33362e-05 -0.00546233 -0.000527227 9.88273 -7.98262 -2.74677 14 2 H 8.39849 2.22983 4.24628 -0.0045395 -0.0111597 -0.0191605 -0.246149 0.0728296 -0.071696 15 2 H 7.01163 2.01506 5.08149 0.00818569 -0.00819183 0.00248133 1.55325 0.901845 1.12344 16 1 O 17.8671 15.0434 22.6405 0.00831474 0.0016704 -0.00729759 -0.234411 3.9842 0.964227 17 2 H 18.7094 14.7687 23.1044 -0.00148397 0.00103594 0.00993834 -2.49974 -1.903 1.14213 18 2 H 17.5069 14.2703 22.1182 0.00691336 -0.0042693 0.00258556 -1.03548 3.02582 -2.6195 19 1 O 14.1089 22.4395 22.755 -0.000624303 -0.00450276 -0.00945577 -3.64575 -0.481383 -0.0348599 20 2 H 14.4085 21.5656 23.138 0.000934629 0.0034269 0.00720036 6.38201 3.47103 0.511829 21 2 H 13.3985 22.2773 22.0701 -0.0224804 -0.0166441 0.0161977 3.41352 -2.94829 1.50111 22 1 O 16.6239 2.04876 22.0295 0.00135653 0.00451356 -0.00573455 -4.53154 -5.62427 -1.11731 23 2 H 15.9509 2.64538 21.5922 -0.00900419 0.00470186 0.0106457 0.973287 0.646357 1.54435 24 2 H 17.5152 2.17633 21.5941 -0.00240634 0.0270439 -0.00665548 -0.438789 0.556333 2.89341 25 1 O 1.16387 3.89319 0.245581 -0.00297459 0.00330419 0.00250959 -2.80864 -0.53392 0.936945 26 2 H 0.367725 3.51667 24.6008 -0.0035683 0.000803335 0.0056488 3.42442 -2.71419 -3.66372 27 2 H 1.26548 4.85988 24.8394 -0.00449155 0.00248651 -0.00118157 -1.02321 -0.360943 -1.2648 28 1 O 6.31435 13.9684 3.7161 0.00412234 -0.0030454 -0.00640725 1.32182 -11.1742 -5.91077 29 2 H 6.47374 13.5467 2.82341 -0.0374367 -0.0261737 -0.00288715 4.72964 4.601 4.15403 30 2 H 6.05347 14.9257 3.59071 -0.00556891 -0.00743864 -0.0192601 -2.95501 -1.50789 5.60239 31 1 O 8.98792 0.963883 21.4928 0.000898127 -0.00467072 -0.00314294 -0.46941 12.3684 0.0957141 32 2 H 9.2138 0.5898 20.5933 0.0167756 0.00122369 -0.00153189 -3.11505 3.71901 -1.15754 33 2 H 8.08219 1.38668 21.4602 -0.00465713 -0.0174996 -0.0125521 -2.68624 -6.22563 5.78188 34 1 O 7.80063 8.80353 6.21261 -0.00261445 -0.00563338 0.00194552 3.66731 -9.77076 5.48821 35 2 H 8.47181 9.52472 6.04062 -0.0140988 0.00519438 0.00299663 -1.64181 -0.136718 -1.1515 36 2 H 7.18069 9.09226 6.94233 -0.0118855 -0.0133805 -0.00296825 0.718132 -1.40231 0.439677 37 1 O 7.66686 8.96713 24.0621 -0.0030121 0.00162088 0.00334442 -17.9953 -0.898121 -7.11863 38 2 H 7.21329 8.89269 0.12128 0.0135869 0.0160882 0.0129223 4.98466 -0.0609657 1.05007 39 2 H 8.61642 8.66479 24.1464 -0.00570944 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19.7173 0.000713366 -0.00696479 0.000835852 -6.24373 8.2379 -4.41785 1397 2 H 3.50777 15.2005 19.5623 -0.00433326 -0.00937118 -0.00610451 3.8859 0.198964 -6.98732 1398 2 H 4.72729 14.1178 19.6489 -2.85537e-05 -0.00489352 -0.0127509 -1.1102 -4.13306 5.11352 1399 1 O 15.1157 2.00151 14.237 0.00076595 -0.00251198 -0.00500267 7.47191 4.75981 6.97736 1400 2 H 14.6973 2.56238 14.9516 0.0045979 -0.0385332 0.0254171 2.7479 -2.38217 -3.74134 1401 2 H 15.8405 1.43969 14.6359 -0.00292747 -0.0288413 -0.0356426 -3.47606 -0.367456 -3.40272 1402 1 O 15.5744 3.90569 1.41472 0.00596943 0.000534652 -0.00413336 -22.8648 11.1829 -5.57328 1403 2 H 15.1485 3.36391 0.689995 -0.00455572 -0.00689708 0.00771746 -1.59682 0.364413 1.08394 1404 2 H 14.8663 4.38948 1.92922 0.0135491 0.00611069 0.000907262 -0.805911 1.35476 -0.721347 1405 1 O 11.22 12.111 0.423868 -0.0062308 -0.00646008 0.00566823 -1.17626 1.98467 3.91362 1406 2 H 10.8038 12.8577 24.7339 -0.000945276 -0.000361197 0.0103413 0.37346 -1.49067 -1.93417 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-6.99137 -0.942684 1418 2 H 10.2733 21.3227 20.705 0.00249515 -0.0134362 0.00402253 -0.080502 3.93559 -2.1486 1419 2 H 9.11833 20.5164 19.8786 -0.00313686 0.00193993 -0.00289292 2.63511 -0.80716 -0.227641 1420 1 O 23.6513 0.647022 21.3741 -0.00111359 0.00267421 -0.00671942 0.976992 4.10435 0.313038 1421 2 H 23.2057 1.13505 20.6235 -0.00689534 0.00363714 -0.00256785 0.801952 -4.4708 -3.25688 1422 2 H 22.9757 0.0892928 21.8566 0.00473626 -0.00602614 -0.00874621 0.762677 -0.433447 -0.47326 1423 1 O 3.76167 19.4901 22.5815 5.06393e-05 0.0022594 -0.00473739 5.22355 -1.18494 -2.43606 1424 2 H 2.99919 19.8736 22.0602 -0.0153431 0.00207473 0.0177661 2.85296 -0.704847 -0.774419 1425 2 H 3.46075 18.6594 23.05 0.00775348 0.014914 0.0225408 5.23541 -1.77716 -5.09521 1426 1 O 13.1205 10.4143 24.3226 0.00472688 0.00153199 0.000448992 -16.9863 -12.1932 1.94742 1427 2 H 12.2672 10.8585 24.5958 0.0253413 0.0204065 0.033575 8.41129 5.72178 2.38155 1428 2 H 13.4579 9.84899 0.246396 0.0152061 -0.0152559 -0.0169457 -3.33398 -0.0202885 -0.590898 1429 1 O 5.26138 21.6331 15.0787 -0.00063821 -0.00145993 -0.000608217 1.86023 0.513408 -0.44681 1430 2 H 4.97756 22.5493 15.3618 -0.0205602 -0.010077 0.00705816 -0.369047 -0.147788 -4.62777 1431 2 H 5.04183 21.5 14.1121 -0.00226777 6.45375e-05 -0.000372291 -0.264011 -5.43512 0.879819 1432 1 O 12.2096 15.267 11.8612 0.00200637 -0.00414176 0.00493481 5.08382 -0.811404 -1.33843 1433 2 H 11.3727 14.9013 12.2685 -0.0152949 0.0379341 0.00700369 4.84363 1.06162 -2.1851 1434 2 H 12.9837 15.0814 12.4666 -0.0118302 -0.0094525 0.0208978 1.34324 0.0861713 -3.32243 1435 1 O 6.10459 15.4381 24.3711 -0.00845382 0.000740273 0.0037578 -4.02132 -2.85985 -5.83411 1436 2 H 6.91581 16.0007 24.2113 0.00351625 -0.0140063 0.0130377 -2.87708 3.469 6.25498 1437 2 H 5.28476 15.9616 24.139 0.00289277 0.021262 0.0102746 -0.674928 -2.07592 3.21817 1438 1 O 3.51871 12.1751 17.834 -0.00154978 -0.000751164 -0.00598189 -4.73327 0.333917 -1.73286 1439 2 H 3.05787 12.5088 17.0116 0.00787985 0.00250474 -0.00985487 -0.891467 1.80195 1.34361 1440 2 H 3.35972 12.8133 18.5874 0.0152089 0.0117719 -0.0131804 6.15846 -0.594468 0.136468 1441 1 O 24.5534 21.7503 23.0571 -0.00173649 0.000301978 -0.00136279 -10.263 5.96844 1.55345 1442 2 H 0.59797 22.2321 22.988 2.99653e-05 -0.00315834 -0.0020507 0.669931 -1.82143 2.72017 1443 2 H 23.9431 22.2527 23.6698 -0.00472904 0.010888 -0.0131312 0.925978 -1.19655 1.8491 1444 1 O 3.25041 15.7721 1.1811 0.00650932 0.00437979 -0.000958786 -2.06116 -6.02368 10.6976 1445 2 H 3.11352 16.756 1.29708 -0.0144408 -0.00058151 0.015869 -2.95554 -1.75855 -6.97101 1446 2 H 3.89418 15.4415 1.87132 -0.0129302 0.000107509 0.0150432 1.59972 3.47583 -1.44567 1447 1 O 6.09203 18.9721 24.467 -0.00250611 -0.00113617 0.00213909 -8.21581 -0.872875 1.64315 1448 2 H 5.64623 18.8158 23.5855 0.0131862 -0.00248794 -0.0054817 -2.12568 4.73493 0.964463 1449 2 H 6.92315 18.4187 24.523 -6.70047e-05 0.0039527 0.015118 -1.52208 -1.02138 -4.09479 1450 1 O 9.81611 17.3862 12.0067 0.00277817 0.00169778 0.00692819 5.27857 9.20393 0.109449 1451 2 H 9.54466 16.8095 12.7774 -0.000502199 -0.0157713 -0.00741368 -2.35385 0.0613386 -3.02603 1452 2 H 9.14435 18.1169 11.8843 -0.00156202 -0.00106991 0.0148061 0.0484886 -0.530786 -2.89978 1453 1 O 6.7575 8.97781 1.64336 0.00308197 0.00930725 0.000742696 3.73907 3.53246 18.9466 1454 2 H 6.92342 8.33793 2.39382 0.00661536 0.0178814 0.00718146 2.10101 -2.11431 -1.69034 1455 2 H 7.43236 9.71503 1.67853 -0.000773666 0.0131059 -0.00699398 3.64777 -3.13977 -1.43716 1456 1 O 16.51 13.7316 20.459 -0.00481363 -0.00707823 0.00178644 0.826559 -1.92477 7.11839 1457 2 H 16.9772 12.861 20.3045 0.00792304 0.00087306 -0.00404114 -3.73448 -0.251396 -5.85776 1458 2 H 15.5897 13.5584 20.8099 -0.0061548 -0.0231544 -0.00987711 0.392516 1.3107 -0.818158 1459 1 O 20.7699 13.9946 16.6807 0.000675778 -0.000233928 0.0044866 3.7547 7.09112 1.5037 1460 2 H 20.4871 13.6795 17.5867 -0.00282073 0.00842329 0.00631487 -4.81952 2.77001 -0.976023 1461 2 H 21.6399 14.4824 16.754 -0.00522984 0.0101029 0.00483217 0.63864 -1.46775 2.69554 1462 1 O 13.9132 8.7983 1.51381 0.00171625 0.00302086 -0.00901381 6.36924 -12.7269 1.05271 1463 2 H 14.2432 9.22541 2.35573 -0.00336741 0.00498548 -0.00810794 0.545378 3.35009 -2.2468 1464 2 H 14.4289 7.95896 1.34149 -0.0344977 -0.0262728 0.0254049 -1.07503 8.25927 -1.24689 1465 1 O 23.7604 9.05691 20.314 0.00562901 0.00102815 0.0063632 -3.56959 0.620883 -8.90858 1466 2 H 22.7617 9.07352 20.3649 0.00525362 -0.00434464 -0.000524442 0.399787 -1.26241 7.37569 1467 2 H 24.0652 8.14374 20.0432 0.0122029 0.00374434 0.00486378 -0.673923 -2.31961 7.57054 1468 1 O 3.55219 0.670212 2.46956 -0.0017824 0.00672933 0.00292445 9.95732 -2.26833 -8.59688 1469 2 H 2.9524 0.566109 3.26303 -0.0145352 0.000926549 -0.00758435 -1.32408 -0.100663 -3.00768 1470 2 H 4.27955 24.814 2.50933 0.00167654 0.0111351 0.0134113 1.60325 1.70309 3.52519 1471 1 O 21.5887 23.4198 13.2753 -0.00155798 0.00472099 0.00260159 -9.83184 -1.46813 -16.0467 1472 2 H 21.904 23.9163 12.4665 0.00384472 0.00286747 0.00367141 4.98574 -1.7842 0.303613 1473 2 H 22.2063 23.6023 14.0403 0.00855375 -0.0150632 -0.000929217 -5.89719 -1.22134 1.85421 1474 1 O 10.8926 17.2434 4.98419 -0.00169119 -0.00180858 0.00571882 -1.27413 -0.668194 -6.48359 1475 2 H 11.0566 16.2654 5.11379 -0.0179323 -0.00431738 0.0068295 2.2649 1.39859 2.04612 1476 2 H 10.0614 17.3732 4.44338 0.0117367 0.0109389 -0.0117756 -1.37856 -4.25231 3.57097 1477 1 O 9.05701 16.4039 21.9171 -0.00600253 0.00408411 0.00255842 11.2298 -4.50606 -8.94943 1478 2 H 9.99871 16.6393 21.6764 0.000298158 -0.0132293 0.0105023 -1.71357 3.75579 -1.83464 1479 2 H 8.52078 16.279 21.0822 0.00333054 -0.00434745 -0.00210494 -2.61366 3.94391 1.5213 1480 1 O 11.5815 9.28402 21.9476 -0.00248 0.0017894 -0.00259787 7.39105 8.38168 -1.02885 1481 2 H 10.8313 9.7106 21.4422 -0.00689902 0.0050487 0.00686435 0.548424 0.699801 0.628221 1482 2 H 11.9586 9.94021 22.6013 0.0216652 0.00650759 -0.0214036 1.38089 -0.191056 -3.48437 1483 1 O 10.177 8.48417 23.9713 0.00524734 -0.00898583 -0.00495575 2.6399 -16.9939 15.4692 1484 2 H 10.7063 8.45905 -0.00958664 0.0158258 0.00710152 -0.0111996 2.20691 4.32772 -1.36725 1485 2 H 10.8 8.47189 23.1891 -0.00422522 -0.0110553 -0.0123679 -2.0973 7.17664 -0.424186 1486 1 O 20.9165 21.8975 21.6404 -0.0016922 -0.0103527 -0.00546874 3.45473 -14.2704 3.10865 1487 2 H 20.559 21.1023 22.1302 -0.0148468 0.00274316 0.0059463 -8.51076 5.31562 1.4502 1488 2 H 20.4013 22.0263 20.7929 -0.00501563 -0.00900274 -0.00315582 2.39771 3.61278 -0.329239 1489 1 O 4.12931 21.4589 18.9381 -0.00743931 -0.00356837 0.00131714 -8.52258 0.519791 -0.172661 1490 2 H 3.96846 20.5714 18.5061 0.00691304 -0.00511591 -0.000662221 1.20421 0.766279 -0.863923 1491 2 H 4.4351 21.3206 19.8801 0.0127436 -0.00113837 -0.00495414 -1.45958 1.6873 -0.680029 1492 1 O 1.99181 24.6641 0.492909 0.00165636 0.000839086 0.00241088 -0.975864 2.55 0.957551 1493 2 H 2.63319 0.216642 1.15864 -0.0085611 -0.0108528 0.01883 -2.18364 -0.84427 0.755768 1494 2 H 1.05735 -0.0641737 0.834662 -0.00272263 -0.0153073 -0.00500111 -0.813937 5.08159 -5.97532 1495 1 O 12.1742 16.6351 15.6949 -0.00226972 0.00218802 0.00454813 0.307842 -1.64311 4.48195 1496 2 H 11.983 17.018 14.791 -0.00496393 -0.0176181 -0.00318949 3.76592 -0.476108 0.614185 1497 2 H 12.4376 17.3705 16.3194 -0.0128991 0.0174499 -0.00904074 4.56887 -2.08595 -1.43374 1498 1 O 3.83701 16.8458 18.711 0.00142908 0.00443177 0.00158965 -4.73953 0.852387 0.831825 1499 2 H 3.40401 17.6784 19.0566 -0.0112882 -0.00163224 3.62531e-05 -1.49905 -0.58147 -1.47004 1500 2 H 4.18058 17.008 17.7859 -0.011236 0.00453807 -0.0030321 4.98578 -0.213272 2.50011 1501 1 O 10.8709 4.62441 16.071 0.00359888 0.00860211 0.00190281 8.66814 1.11466 1.44278 1502 2 H 10.1188 4.22843 16.598 -0.0127746 0.0118217 -0.0191048 7.00074 -2.29059 4.12847 1503 2 H 10.5896 5.51087 15.7032 0.0155618 0.00696996 -0.0110104 -4.75328 -2.42687 0.319008 1504 1 O 9.5502 18.5867 19.2832 -0.00234714 0.0028156 0.00506553 2.99882 7.98874 2.85228 1505 2 H 10.5201 18.4088 19.1165 -0.0032558 -0.00161319 0.00497947 -0.602576 -4.38364 1.40319 1506 2 H 9.04002 17.7281 19.2306 -0.00383054 0.00275172 0.0218324 -4.03535 3.94895 -1.08527 1507 1 O 17.9725 8.51634 0.128331 -0.00119861 0.000722647 -0.00300584 4.41253 -0.446925 -5.20376 1508 2 H 17.1294 8.03926 0.376713 0.01521 -0.0207466 0.0111526 2.24512 1.00006 -0.908213 1509 2 H 17.7938 9.13074 24.1888 -0.0304886 -0.00159601 0.00205142 0.214695 -1.00912 1.75541 1510 1 O 20.0956 14.0157 23.82 0.00312891 -0.00646664 -0.00491051 0.597932 4.32611 0.796418 1511 2 H 20.7156 13.5526 24.4536 0.0141769 0.00384467 -0.00829434 0.289822 -4.16604 -4.43893 1512 2 H 20.6239 14.6006 23.2044 -0.0093694 -0.00239035 -0.0116402 -0.227836 -1.16259 -0.605091 1513 1 O 23.133 23.9887 15.2448 -0.00450368 0.00994396 -0.000386919 5.99928 10.05 11.6992 1514 2 H 23.2553 0.13138 15.4472 0.00220736 0.00894724 -5.80983e-05 5.21003 0.243996 -1.127 1515 2 H 23.0386 23.4793 16.1003 0.00232547 0.00895485 -0.000306551 -1.51479 2.442 1.41111 1516 1 O 11.8974 21.2497 20.9439 -0.00166109 0.00113165 0.00363137 9.60998 -2.93299 0.754459 1517 2 H 12.3558 20.4187 20.6283 0.0161972 0.0111152 0.0036094 6.51971 3.06321 3.4602 1518 2 H 12.1853 22.0238 20.38 -0.0291268 0.00472973 -0.00526415 -4.51629 -2.2677 -1.71457 1519 1 O 24.1463 0.483573 3.46255 -0.000332977 -0.00432646 -0.00236712 -17.0569 -14.9016 2.82896 1520 2 H 23.4372 0.973022 2.95474 0.0154379 0.00419496 -0.0160283 0.100961 1.34074 3.24686 1521 2 H 24.0621 24.3311 3.2905 -0.000410043 -0.00208233 -0.0146296 0.0262261 0.175916 -4.23627 1522 1 O 11.2147 16.6235 0.609878 -0.00191051 -0.00576057 0.00294223 -14.5704 3.5202 -2.56714 1523 2 H 10.6918 17.141 1.28729 -0.00530988 -0.000368232 -0.00390355 2.83024 0.607287 2.04623 1524 2 H 11.7032 17.2577 0.0103803 -0.0237924 -0.00996157 -0.0192621 3.36221 -3.49646 3.46335 1525 1 O 1.80477 22.9799 18.3332 -0.00490972 0.00548037 0.00150587 7.03179 -2.66838 -9.57599 1526 2 H 2.01585 23.9006 18.6617 -0.00144639 0.0111924 -0.0169341 -0.0611625 -1.47337 0.402471 1527 2 H 2.63638 22.4244 18.3408 -0.00316051 0.00811782 -0.00544197 -1.74447 -3.00275 5.69804 1528 1 O 19.7128 15.9472 1.11741 0.00523468 -0.00292575 -0.00366538 -2.17862 14.9643 -8.90101 1529 2 H 20.0869 15.8791 2.0424 0.00200935 -0.000342096 -0.00224702 -0.428575 -7.06379 -1.14418 1530 2 H 19.8772 15.091 0.627467 -0.0154197 -0.0132854 0.00767146 -6.28419 4.64697 -5.71983 1531 1 O 19.9626 1.11624 22.0001 0.00239144 0.00669531 -0.00158813 3.70736 2.30561 -10.725 1532 2 H 20.6544 0.439937 22.2537 0.00391445 0.0103214 0.00363153 -2.81376 -1.78755 1.86807 1533 2 H 19.9712 1.24605 21.0085 -0.00733179 -0.0111182 -0.00390576 -0.606958 -5.4265 -0.344148 1534 1 O 17.8207 16.9694 20.49 -0.00344972 -0.00121676 -0.000660752 -2.27757 -10.3217 7.19657 1535 2 H 18.0219 16.2868 21.1927 0.00411601 0.000168806 -0.00158847 -0.169928 1.18851 1.97067 1536 2 H 17.3538 16.53 19.7225 0.00609307 -0.00634559 -0.00342473 1.8543 -2.31049 0.646163 ITEM: TIMESTEP 50095 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp 0.00135374 24.833 0.00135374 24.833 0.00135374 24.833 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3471 23.122 21.0394 0.00252944 0.00693145 0.00136864 1.51581 17.2302 -8.34897 2 2 H 18.2915 23.2831 20.7524 7.3239e-05 -0.0104274 -0.0160637 -1.5505 -2.05361 -2.399 3 2 H 17.3066 23.0677 22.0372 0.0197677 0.00887654 0.00207053 3.37859 -7.17371 -1.62669 4 1 O 2.27886 19.1233 19.3915 0.00304432 -0.00263804 0.00436341 -1.99771 -1.6658 9.0027 5 2 H 2.22917 19.5173 18.4736 -0.0103978 -0.0194635 -0.00202001 0.345195 -2.61178 0.843538 6 2 H 2.06829 19.8284 20.0687 -0.00841479 0.00438374 -0.00664272 3.634 0.937698 -0.496955 7 1 O 4.2493 2.94199 1.09479 0.00190816 -0.00354528 0.00434406 5.59732 -4.008 -2.64634 8 2 H 3.96788 2.07664 1.50973 0.0161384 -0.0233505 -0.027421 -1.18393 6.07738 2.55095 9 2 H 3.56981 3.22322 0.416982 0.00488521 0.00249588 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1.99797 14.2323 0.000953179 -0.00241176 -0.00480743 6.85176 2.892 7.92787 1400 2 H 14.7027 2.52232 14.9765 0.00580319 -0.0391673 0.0236896 3.06135 -0.686057 -4.5741 1401 2 H 15.8373 1.40962 14.5998 -0.00431915 -0.0287372 -0.0369422 -3.23074 0.859366 -2.87128 1402 1 O 15.5804 3.90547 1.40935 0.00538475 0.000817948 -0.00427275 -21.8213 10.4868 -5.10931 1403 2 H 15.1439 3.35614 0.6967 -0.00519533 -0.00669953 0.00814189 -1.4867 0.585201 0.963758 1404 2 H 14.88 4.39502 1.92887 0.0132304 0.00668204 0.000593293 -0.724975 1.40033 -0.791217 1405 1 O 11.2137 12.1045 0.428323 -0.00623641 -0.00640663 0.00577271 0.713927 2.06916 4.10731 1406 2 H 10.8028 12.8571 24.7452 -0.000882956 -0.00105481 0.00950037 -0.0734869 -1.85162 -2.11438 1407 2 H 11.2658 12.352 1.39593 -0.0123978 -0.0149557 0.00819347 -2.58936 2.36508 -0.513287 1408 1 O 2.06323 13.2963 15.6784 -0.000165957 -0.000123991 0.00220317 8.5137 -6.96528 -4.27308 1409 2 H 1.2443 12.8896 15.2732 0.0014755 0.00138139 -0.00238819 -1.05 3.0434 -0.279298 1410 2 H 2.83093 13.2018 15.0444 -0.00972599 0.0473465 -0.0162483 -4.31755 3.30289 3.58493 1411 1 O 15.7112 6.85752 3.9883 0.00636903 -0.00682535 0.00272658 4.3692 3.25009 -6.44763 1412 2 H 16.5353 6.38753 3.67182 0.0179881 0.00625718 0.0138267 -1.98881 -2.49192 1.12974 1413 2 H 15.8605 7.84608 3.96254 -0.0067999 -0.0047174 0.0105724 3.05173 -0.886416 -1.8624 1414 1 O 21.8528 24.047 22.7372 0.0032113 0.00237548 0.00202799 -10.4204 14.867 1.45215 1415 2 H 22.0403 23.971 23.7166 0.0103359 0.00321659 0.000620307 6.98158 -5.33352 -2.04995 1416 2 H 21.3833 23.2218 22.4227 0.00857131 -0.0014619 0.00441776 5.11333 -0.734409 -3.58838 1417 1 O 9.3275 21.3485 20.3933 0.00355044 -0.00261991 0.00129813 -8.61251 -6.37868 -1.47956 1418 2 H 10.2756 21.311 20.7094 0.00247075 -0.0118142 0.00317262 -0.0362558 3.87565 -1.94539 1419 2 H 9.1154 20.519 19.8765 -0.00207362 0.00156818 -0.00293879 2.48708 -0.983444 0.00564693 1420 1 O 23.6513 0.648508 21.3683 -0.00108525 0.00277612 -0.00670659 1.18454 3.70373 0.632596 1421 2 H 23.2001 1.13657 20.6211 -0.00651479 0.00180619 -0.00393636 1.0294 -4.35049 -3.33817 1422 2 H 22.9818 0.0818765 21.8488 0.00502068 -0.00612632 -0.00889783 0.609422 -0.0512991 -0.260257 1423 1 O 3.76087 19.4931 22.5778 0.000192289 0.00224211 -0.00478234 5.61031 -0.125653 -1.02755 1424 2 H 2.98344 19.8763 22.0788 -0.0141208 0.0016785 0.0172468 3.03118 -1.20371 -1.7218 1425 2 H 3.46864 18.6746 23.0726 0.00980201 0.0140012 0.0202108 4.63808 -2.61628 -6.12428 1426 1 O 13.1251 10.4155 24.3243 0.00427643 0.00123298 0.000511526 -17.4394 -10.6671 2.83761 1427 2 H 12.2943 10.88 24.6311 0.0287413 0.0223971 0.034184 7.98023 3.87653 0.564384 1428 2 H 13.4725 9.83346 0.228044 0.0136946 -0.0152266 -0.017084 -3.94413 0.156583 -0.0808386 1429 1 O 5.26001 21.6326 15.0783 -0.000598202 -0.00145374 -0.000619159 1.1963 -0.0483097 -0.393263 1430 2 H 4.95614 22.5403 15.3682 -0.0205673 -0.0100711 0.00512404 0.328245 0.172468 -4.68947 1431 2 H 5.03873 21.4999 14.1121 -0.00232204 -0.00217666 -2.53632e-05 0.00172839 -5.36414 0.791739 1432 1 O 12.2117 15.2632 11.866 0.00213177 -0.00413594 0.00489936 4.5173 1.23518 -1.34665 1433 2 H 11.3583 14.9397 12.275 -0.0131988 0.0380346 0.00608728 5.25098 -0.564589 -2.22832 1434 2 H 12.9722 15.0723 12.4868 -0.0111996 -0.00950632 0.0194502 1.69163 -0.348678 -3.64551 1435 1 O 6.09542 15.4391 24.3761 -0.00854278 0.000675928 0.00361003 -2.82744 -2.05739 -5.4482 1436 2 H 6.91815 15.9878 24.2269 0.00228963 -0.0125034 0.0154971 -3.03225 3.76808 5.5998 1437 2 H 5.28676 15.9829 24.1511 0.0025017 0.0202401 0.0115895 -1.20852 -2.84057 3.1209 1438 1 O 3.51616 12.1743 17.8286 -0.00166092 -0.000730294 -0.00602453 -3.77478 1.25821 -1.55953 1439 2 H 3.06458 12.5117 17.0025 0.00739868 0.00315736 -0.0092764 -1.42446 1.34355 1.44048 1440 2 H 3.37525 12.825 18.5749 0.0176113 0.011386 -0.0131025 5.42255 -1.26106 0.234632 1441 1 O 24.5528 21.7517 23.0568 -0.00200407 0.000461685 -0.00133045 -10.2113 6.24784 0.913203 1442 2 H 0.596893 22.2296 22.9877 0.000308222 -0.00391846 -0.000898214 0.670864 -1.84231 2.83243 1443 2 H 23.9398 22.2644 23.6582 -0.00429913 0.0103586 -0.0122501 1.14399 -1.35058 2.39241 1444 1 O 3.25592 15.7768 1.1791 0.00643457 0.0042068 -0.000673352 -3.62164 -7.18356 11.1278 1445 2 H 3.09748 16.7555 1.31033 -0.0154924 -0.00124515 0.0128871 -2.11632 -1.43942 -7.39202 1446 2 H 3.88069 15.4426 1.88495 -0.012104 0.00164514 0.0144154 2.37693 3.93332 -1.57442 1447 1 O 6.08875 18.9717 24.4704 -0.00272507 -0.00116495 0.0021826 -8.54402 -1.33419 1.69597 1448 2 H 5.65827 18.8149 23.5814 0.0122778 -0.000467735 -0.00510436 -2.24703 4.99865 0.851932 1449 2 H 6.92219 18.4231 24.5386 -0.000653971 0.00352457 0.0133693 -1.30626 -1.04025 -4.32603 1450 1 O 9.81868 17.3885 12.0136 0.00291102 0.00192148 0.00693032 4.897 7.9141 0.0902685 1451 2 H 9.54337 16.7942 12.7694 -0.00149493 -0.0156726 -0.00865371 -2.42982 0.409129 -2.95158 1452 2 H 9.14246 18.1163 11.8985 -0.00146612 -0.00122264 0.0135597 0.413066 -0.205483 -3.10096 1453 1 O 6.76003 8.9868 1.64321 0.00319003 0.00939953 0.00124432 4.54161 3.57427 19.4225 1454 2 H 6.92989 8.35494 2.3996 0.00747158 0.0169383 0.00646213 2.0269 -2.42408 -1.77336 1455 2 H 7.43182 9.7272 1.6701 0.000730577 0.011818 -0.00746505 3.6002 -3.06179 -0.835049 1456 1 O 16.5057 13.7247 20.4618 -0.00479637 -0.00712948 0.00197088 0.468376 -2.03277 6.99676 1457 2 H 16.9848 12.8618 20.3001 0.00637322 0.000761697 -0.00643787 -3.7307 -0.284917 -5.69229 1458 2 H 15.5839 13.5357 20.8007 -0.00599936 -0.0225358 -0.0101636 0.354409 1.66244 -0.565778 1459 1 O 20.7715 13.9946 16.6857 0.000766291 -3.66343e-05 0.00452146 3.17146 7.99699 1.1863 1460 2 H 20.4841 13.6887 17.5934 -0.00475057 0.00940062 0.00584195 -4.48038 1.9421 -1.30063 1461 2 H 21.6358 14.4924 16.7598 -0.00488972 0.00938998 0.00594449 0.998479 -1.96403 2.66581 1462 1 O 13.9152 8.80077 1.50366 0.0018581 0.00268957 -0.00897058 4.48875 -12.5945 2.20575 1463 2 H 14.2402 9.23076 2.3461 -0.00305361 0.00628536 -0.00902679 0.965528 2.91505 -2.18338 1464 2 H 14.3944 7.93393 1.36547 -0.0346403 -0.0228281 0.0247358 0.376535 8.33044 -1.96839 1465 1 O 23.7672 9.05759 20.3211 0.00553269 0.00103965 0.00612977 -3.76754 0.264406 -8.9102 1466 2 H 22.7682 9.06856 20.3667 0.00539164 -0.00487271 0.0024661 0.266992 -1.28357 7.03416 1467 2 H 24.0785 8.14655 20.0504 0.0119139 0.0027721 0.00799701 -0.714784 -2.36389 7.52864 1468 1 O 3.5496 0.675673 2.47133 -0.00151798 0.00665196 0.00269206 10.2566 -3.61331 -9.1606 1469 2 H 2.93659 0.565764 3.25385 -0.0149577 0.000972483 -0.00876631 -0.716746 0.322308 -2.69019 1470 2 H 4.2807 24.8268 2.52243 0.00226891 0.0117918 0.0148516 1.25165 1.46498 3.41915 1471 1 O 21.588 23.4256 13.2778 -0.00180858 0.00466962 0.0021729 -9.34322 -2.43582 -16.7261 1472 2 H 21.9099 23.9201 12.4702 0.00581428 0.00216177 0.00380605 4.50591 -1.61523 0.346391 1473 2 H 22.2147 23.5881 14.04 0.00596506 -0.0152958 -7.16797e-05 -6.57362 0.0951123 2.27754 1474 1 O 10.8907 17.2421 4.98904 -0.0017158 -0.00182627 0.0055499 -0.617042 -0.694423 -6.40494 1475 2 H 11.039 16.2618 5.12028 -0.0169494 -0.00375585 0.00767985 2.4653 1.30569 2.05361 1476 2 H 10.0726 17.3838 4.4315 0.011063 0.00915548 -0.0102891 -1.86367 -4.33766 3.58785 1477 1 O 9.0508 16.4083 21.9205 -0.00570065 0.00395353 0.00233588 11.8263 -5.45877 -8.05747 1478 2 H 9.99839 16.6273 21.6875 -0.00041598 -0.0115156 0.00960622 -1.72742 4.49732 -2.47975 1479 2 H 8.52315 16.2759 21.0813 0.00219693 -0.00264643 -0.00149124 -2.84754 4.25104 1.4351 1480 1 O 11.579 9.28559 21.946 -0.00227425 0.00201787 -0.0026323 8.33177 9.10115 -1.618 1481 2 H 10.8243 9.71551 21.4502 -0.00669922 0.00531582 0.00715935 0.412029 0.589028 0.795531 1482 2 H 11.9805 9.94642 22.5802 0.0220567 0.00635453 -0.0227188 0.51297 -0.544302 -2.86042 1483 1 O 10.182 8.47455 23.9678 0.00530319 -0.0094353 -0.00454949 1.65933 -17.4303 15.5754 1484 2 H 10.7224 8.46663 -0.0223807 0.0165969 0.00889295 -0.0117755 1.51387 4.3067 -1.41155 1485 2 H 10.7952 8.46191 23.1778 -0.00512979 -0.00795116 -0.0125364 -2.26279 7.77689 -0.391902 1486 1 O 20.9157 21.888 21.6359 -0.00159611 -0.0107232 -0.00537098 3.88525 -14.1224 4.33906 1487 2 H 20.5432 21.1071 22.1375 -0.0182923 0.00505505 0.00649595 -8.09667 5.82519 1.20032 1488 2 H 20.3977 22.019 20.7905 -0.00398103 -0.00742804 -0.0032835 2.58588 3.97197 -0.287065 1489 1 O 4.12089 21.4563 18.9401 -0.00764147 -0.00355184 0.00130923 -6.97903 0.725982 -0.424769 1490 2 H 3.97473 20.5673 18.5059 0.00728834 -0.00476339 -0.00100823 0.606521 0.930651 -0.803551 1491 2 H 4.4467 21.3208 19.8758 0.0120904 -0.000463422 -0.00521163 -1.68376 1.56459 -0.562332 1492 1 O 1.99235 24.6663 0.494075 0.00162828 0.000890889 0.00243985 -1.16288 1.41643 1.27072 1493 2 H 2.62314 0.204327 1.17644 -0.00945125 -0.0110488 0.0190039 -2.10839 -0.103942 0.0887838 1494 2 H 1.05326 -0.0797428 0.827199 -0.00303559 -0.013043 -0.00739778 -0.694983 5.82368 -5.57473 1495 1 O 12.172 16.6377 15.6998 -0.00226259 0.00213812 0.00464299 0.225317 -2.16185 2.79735 1496 2 H 11.9788 17.0007 14.7881 -0.00341419 -0.0175802 -0.0028658 3.69986 0.6526 0.944441 1497 2 H 12.4256 17.388 16.3105 -0.0109862 0.0164521 -0.00945267 4.64416 -2.71593 -0.55414 1498 1 O 3.83747 16.8507 18.7133 0.00129376 0.00444213 0.00161061 -5.60223 -0.036267 0.779841 1499 2 H 3.39146 17.6773 19.057 -0.0117947 -0.00184784 -0.000533696 -0.94534 -0.45793 -1.27627 1500 2 H 4.16951 17.013 17.784 -0.00907227 0.00452314 -0.00199171 5.4366 0.142857 2.512 1501 1 O 10.8744 4.6322 16.0733 0.00382901 0.00861506 0.00192405 8.95202 -0.0786505 0.191736 1502 2 H 10.1073 4.23891 16.5802 -0.009822 0.010869 -0.0170907 7.22233 -2.29631 5.57017 1503 2 H 10.604 5.51661 15.6926 0.0135701 0.00606694 -0.010698 -4.83891 -1.92199 1.18277 1504 1 O 9.54759 18.5902 19.2891 -0.00226502 0.00302332 0.00514013 3.26935 7.91299 2.88046 1505 2 H 10.5165 18.407 19.1225 -0.00351294 -0.00342517 0.00559046 -0.637563 -4.34801 1.54255 1506 2 H 9.035 17.7323 19.2529 -0.0055248 0.0044001 0.0212391 -4.12979 3.99473 -1.76651 1507 1 O 17.9719 8.51665 0.123961 -0.00108112 0.000704193 -0.00313967 4.5675 -0.960607 -5.04759 1508 2 H 17.1455 8.01825 0.386408 0.0160626 -0.0202268 0.0107438 1.86841 1.49778 -1.05779 1509 2 H 17.7639 9.12858 24.1924 -0.0302963 -0.00196344 0.00280985 0.701498 -0.7619 1.89976 1510 1 O 20.0996 14.0094 23.8163 0.00314594 -0.00634552 -0.00490136 0.720901 4.90324 -0.122541 1511 2 H 20.7307 13.5557 24.4456 0.0141996 0.00209401 -0.0100474 -0.1758 -4.26826 -4.0108 1512 2 H 20.6153 14.5982 23.1938 -0.00935322 -0.00281812 -0.0117699 0.302657 -0.899416 -0.0238412 1513 1 O 23.1297 24 15.2449 -0.00433116 0.0102003 -7.68529e-05 7.17173 9.61021 12.0132 1514 2 H 23.2597 0.139082 15.4472 0.0042736 0.00903837 -0.000541014 4.7469 0.198093 -1.19996 1515 2 H 23.0418 23.49 16.1006 0.0016245 0.00996945 0.000289335 -1.86206 2.44985 1.46007 1516 1 O 11.8959 21.2517 20.9485 -0.00140746 0.00105282 0.00364506 9.77964 -3.09029 0.311762 1517 2 H 12.3733 20.4313 20.6335 0.0189 0.0124887 0.00505823 6.5093 3.55869 3.52223 1518 2 H 12.1552 22.0291 20.3753 -0.0307633 0.00371496 -0.00581902 -3.37876 -2.62037 -0.960861 1519 1 O 24.147 0.477793 3.45928 -0.000769358 -0.00470545 -0.00228943 -16.3199 -14.1071 3.10033 1520 2 H 23.4539 0.976288 2.93838 0.0153587 0.0047247 -0.0145481 -0.477428 1.21325 3.88043 1521 2 H 24.0629 24.3303 3.27403 -0.000356238 -0.00197873 -0.0163071 0.232897 0.322557 -3.85215 1522 1 O 11.2125 16.6182 0.611542 -0.00229784 -0.00568128 0.00286861 -15.0637 2.51354 -3.04755 1523 2 H 10.6868 17.1413 1.28264 -0.00405938 -9.2058e-05 -0.00300357 3.19356 0.723343 2.28905 1524 2 H 11.68 17.2475 -0.00947169 -0.0223352 -0.0112622 -0.0177706 3.65137 -2.77404 3.71689 1525 1 O 1.79884 22.9865 18.3352 -0.00472939 0.00541065 0.0012434 6.73393 -2.6345 -10.4901 1526 2 H 2.01329 23.9127 18.6455 -0.00140127 0.0105501 -0.0166769 0.278107 -1.61797 0.831369 1527 2 H 2.63183 22.433 18.3372 -0.00387031 0.00684769 -0.00298418 -1.67676 -3.1147 6.14306 1528 1 O 19.7188 15.9448 1.11244 0.00517483 -0.00254235 -0.00389195 -2.37103 14.3426 -8.44691 1529 2 H 20.0896 15.8777 2.03882 0.00187659 -0.00319919 -0.00272327 -0.210436 -6.70332 -1.15138 1530 2 H 19.8613 15.079 0.632708 -0.0179221 -0.0112991 0.00526988 -5.77893 4.91944 -5.84967 1531 1 O 19.9659 1.12178 21.9994 0.00248469 0.006744 -0.00187339 3.43712 1.45406 -11.1006 1532 2 H 20.6586 0.448624 22.2588 0.00274693 0.00957439 0.00439646 -2.81066 -1.80828 1.81898 1533 2 H 19.9645 1.23263 21.0055 -0.00757489 -0.0132873 -0.00397463 -0.566891 -5.02876 0.0109816 1534 1 O 17.8178 16.9685 20.4903 -0.00349573 -0.00148278 -0.000471939 -1.25954 -10.031 7.24066 1535 2 H 18.0266 16.2876 21.1924 0.00395553 0.000641949 -0.000762973 -0.601959 1.09139 2.00648 1536 2 H 17.3608 16.5236 19.7199 0.00671808 -0.00721173 -0.00309377 1.15936 -1.86516 0.947444 ITEM: TIMESTEP 50096 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.000194353 24.8346 -0.000194353 24.8346 -0.000194353 24.8346 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3503 23.1305 21.0418 0.0025817 0.0073728 0.00115347 2.49862 16.5734 -8.09813 2 2 H 18.292 23.2736 20.7369 -0.00060194 -0.0112662 -0.0169954 -1.70287 -1.99294 -2.09745 3 2 H 17.3277 23.0764 22.0402 0.0210237 0.00587118 0.00136219 2.68211 -7.30395 -1.7856 4 1 O 2.28061 19.1215 19.3968 0.00297321 -0.0026874 0.00458038 -3.41937 -2.12785 7.62198 5 2 H 2.21758 19.4982 18.4725 -0.0100364 -0.0203154 -0.00159275 1.3919 -1.50137 1.21439 6 2 H 2.05934 19.8339 20.063 -0.00674333 0.00474346 -0.00675702 4.4164 0.797558 -0.0566717 7 1 O 4.25027 2.93721 1.09768 0.00206648 -0.00363588 0.00425576 6.52502 -2.94609 -4.07695 8 2 H 3.98272 2.05326 1.48147 0.0154316 -0.0207876 -0.0260845 -2.21525 6.26171 3.87706 9 2 H 3.5734 3.22501 0.419988 0.0044338 0.0033101 0.00501458 -1.21183 1.80031 2.47143 10 1 O 6.76162 23.0805 24.5715 -0.0035689 0.0036229 -0.00987234 -6.12101 2.5352 -3.36571 11 2 H 6.55576 22.1326 -0.0197694 -0.00504369 0.00569863 -0.00351332 2.61476 -0.0517514 0.842483 12 2 H 7.5467 23.1026 23.9523 -0.012288 -0.00274878 -0.0209633 -2.06772 1.64658 -1.28338 13 1 O 7.46013 2.54145 4.36654 0.000442878 -0.00586007 -0.000694591 8.24906 -7.23165 -3.631 14 2 H 8.38837 2.20536 4.20637 -0.00455407 -0.0108438 -0.0185251 0.235937 0.677763 1.57189 15 2 H 7.02796 1.99713 5.08571 0.0093082 -0.00724333 0.00342327 1.15829 1.36095 1.13814 16 1 O 17.885 15.0475 22.6284 0.00828185 0.00187026 -0.00721911 -0.995235 3.66637 1.94976 17 2 H 18.7059 14.7697 23.1276 -0.00350603 -0.000539302 0.0105785 -2.35232 -1.88448 0.388652 18 2 H 17.5211 14.2647 22.1233 0.0060543 -0.00175997 0.000227478 -1.0145 3.00247 -3.04041 19 1 O 14.1079 22.4328 22.7385 -0.000845695 -0.00452099 -0.00938364 -4.7144 -0.248182 2.75056 20 2 H 14.4162 21.5774 23.1549 0.0062294 0.0061338 0.00696103 6.30288 3.03034 -1.07258 21 2 H 13.3567 22.2438 22.1058 -0.0193342 -0.0190902 0.0170882 4.13656 -2.9423 0.639985 22 1 O 16.6273 2.05512 22.0202 0.00114345 0.00424529 -0.00578057 -3.57677 -4.57097 -0.660135 23 2 H 15.9344 2.65297 21.6169 -0.00834032 0.00502778 0.0119722 0.625927 0.117277 1.63599 24 2 H 17.5111 2.22843 21.5852 -0.00286451 0.0273033 -0.00446571 -0.663285 0.085368 2.3688 25 1 O 1.15519 3.89781 0.247831 -0.00312095 0.00329012 0.00252477 -2.83981 0.0128558 -0.367958 26 2 H 0.360638 3.51398 24.6118 -0.000763427 -0.00143813 0.00265439 3.33225 -2.67128 -3.52231 27 2 H 1.25307 4.86282 24.8388 -0.00535176 0.00219118 -0.00224137 -1.03701 -0.353362 -1.29288 28 1 O 6.32119 13.9621 3.70102 0.00406354 -0.00365282 -0.00661748 -3.44189 -11.9819 -1.96331 29 2 H 6.40205 13.4986 2.81845 -0.0323079 -0.0218956 -0.000330354 7.47871 5.62513 1.92328 30 2 H 6.03877 14.9103 3.55498 -0.0073104 -0.00833707 -0.014302 -1.25749 -0.675603 6.22031 31 1 O 8.9889 0.952546 21.4886 0.000872739 -0.00403838 -0.00310406 -0.594483 11.6871 1.39158 32 2 H 9.24381 0.592564 20.591 0.0137592 0.00422094 -0.00263567 -4.10598 3.51955 -1.49985 33 2 H 8.06978 1.34406 21.442 -0.00660458 -0.0224724 -0.00755776 -1.94338 -5.70686 6.20823 34 1 O 7.79452 8.79094 6.21534 -0.00243996 -0.00611688 0.00220153 2.9967 -8.77069 4.32039 35 2 H 8.44152 9.53414 6.04422 -0.0150834 0.00471276 0.00211256 -0.723712 -1.00698 -0.977347 36 2 H 7.1563 9.06374 6.93542 -0.0113029 -0.0141889 -0.00275454 0.664043 -0.541853 0.0619941 37 1 O 7.65885 8.96951 24.0711 -0.00385305 0.00154317 0.00298154 -13.9962 -1.98822 -6.79391 38 2 H 7.24313 8.92381 0.14485 0.0171284 0.0156407 0.0131477 3.43544 -1.03052 -0.51971 39 2 H 8.60504 8.64936 24.121 -0.00463329 -0.00322027 -0.0150146 1.67141 9.95057 -2.11639 40 1 O 17.0948 0.390438 15.5648 -0.00513753 -0.00245514 0.00152112 -0.0639723 3.23259 -11.7186 41 2 H 17.3752 24.969 14.6396 -0.00524512 0.0233517 -0.00553113 0.613665 0.972983 1.15017 42 2 H 17.9044 0.606936 16.1106 -0.00653623 0.00253013 0.00140907 -1.43079 -0.903798 1.61262 43 1 O 19.9117 1.87222 3.05476 -0.00263348 -0.000844525 0.00637479 -1.32071 5.43576 -0.910253 44 2 H 19.0167 2.11458 2.68006 0.00441784 0.00740447 -0.00478107 2.76511 3.79302 -2.94032 45 2 H 20.0491 0.884574 2.97764 0.00612598 0.0031774 -0.0289992 -3.97149 2.40776 9.30446 46 1 O 23.5664 0.966034 6.34223 -0.00730503 -0.00314656 0.00407379 -4.45214 -3.58511 -0.183323 47 2 H 23.5117 0.427612 5.50118 -0.0112182 0.00557128 -0.00110619 2.52 4.04968 -2.53325 48 2 H 22.8806 1.69359 6.31746 -0.000844292 0.00299736 0.0105219 1.85902 1.33503 0.276324 49 1 O 22.3978 8.99799 12.4111 0.00445275 0.00378533 0.00079657 -3.12185 -5.16373 5.75504 50 2 H 22.3524 8.06682 12.049 -0.00631484 0.0057437 -0.00255769 -2.6953 -0.572412 2.31727 51 2 H 21.5764 9.1868 12.9495 0.011625 0.00766757 0.0101524 1.64903 1.81479 1.64829 52 1 O 2.56946 4.24629 22.1034 -0.000284538 0.00211744 -0.00218515 -5.51938 -6.96879 -3.44148 53 2 H 1.74646 3.73824 22.358 0.00772894 -0.00733977 0.00437228 1.28136 -2.32498 -0.759559 54 2 H 2.98074 3.82986 21.2924 0.00677827 -0.00263187 0.00396978 -0.299683 3.65014 -1.90484 55 1 O 5.35984 9.44388 4.22824 0.000310565 0.00579566 0.00492762 -1.80592 -6.39374 -0.746478 56 2 H 6.20644 9.96864 4.13792 0.00174626 0.00191954 -0.0029312 -0.631994 0.550067 3.26183 57 2 H 4.9994 9.23362 3.31933 0.000833852 -0.00852373 0.00814863 1.28069 2.76533 -0.708837 58 1 O 11.3916 10.3518 8.27219 0.00341454 -0.00298241 -0.00605709 0.204166 3.77575 -4.52467 59 2 H 10.8851 9.78184 8.91939 -0.00869839 -0.0214639 -0.0319489 3.47435 3.38694 0.808815 60 2 H 10.8289 10.5169 7.46206 0.0111337 0.0366807 -0.00322636 -2.05408 -3.20494 5.39148 61 1 O 6.36821 14.0781 20.2159 0.000229336 0.0101307 0.00169062 -3.96216 14.6963 2.08009 62 2 H 6.15785 14.3891 21.1429 0.000510245 -0.00423902 0.00643207 1.66141 -4.1974 1.63439 63 2 H 6.59396 13.104 20.2343 0.00543469 0.0112089 -0.0126534 8.93979 3.61365 -4.10376 64 1 O 19.7335 24.1276 3.37639 -0.00183604 0.00664717 -0.000244899 1.8896 -8.55036 -8.33497 65 2 H 19.6042 23.8807 4.3369 -0.000200752 0.00851324 0.000333067 2.01013 2.51353 0.448013 66 2 H 18.9642 23.7841 2.83744 -0.00374662 0.00756055 0.0021147 -0.0159154 -3.7157 1.82631 67 1 O 20.8897 8.54046 0.0527938 0.000544522 0.00253709 -0.00387758 -10.8902 9.89907 3.89837 68 2 H 21.2984 8.81604 0.922992 -0.0204196 0.00785865 0.00414565 -2.31653 -0.339824 -0.210516 69 2 H 19.896 8.48805 0.153007 -0.00294234 0.0178173 -0.0315135 1.93247 -4.01614 -0.974252 70 1 O 4.49288 5.42249 2.64237 -0.00457409 0.00382837 -0.00995042 -1.75624 -2.79269 -14.5119 71 2 H 3.86603 6.06626 2.2032 -0.00627833 9.9573e-05 -0.012725 -0.488375 0.484995 0.834544 72 2 H 4.59187 4.60946 2.06841 -0.0171203 -0.00652073 0.00276798 -3.49952 -0.230465 0.450852 73 1 O 23.9854 8.86592 2.73641 -0.00441678 0.00406564 0.00278827 -9.3383 14.281 -9.57113 74 2 H 24.5609 8.08797 2.98908 -0.000829994 0.00440768 -0.00477987 -4.58015 -2.24483 -2.05742 75 2 H 24.2219 9.65405 3.30488 -0.0178406 -0.00447695 0.0199597 -1.31228 -4.50723 4.77976 76 1 O 10.5481 14.2202 13.7758 0.00364991 -0.00117968 0.00214235 -8.07116 2.13909 14.3463 77 2 H 9.83293 14.4514 13.116 0.00703828 0.0212803 0.00650908 2.5224 -0.723605 -0.656787 78 2 H 10.3875 14.7165 14.6291 0.0276187 0.00816444 0.00106813 1.3508 2.05783 -1.79243 79 1 O 17.2224 10.0704 6.13036 0.00378637 0.00066684 -0.000315572 -2.68438 -8.41339 5.27275 80 2 H 17.2268 10.3158 7.0999 -0.0275139 0.00875352 -0.00234081 0.241078 2.78873 -3.16711 81 2 H 17.3281 9.08032 6.0366 -0.00920468 -0.0017742 0.0119524 3.5819 0.622329 1.2614 82 1 O 9.99634 14.417 23.7113 0.00440166 0.00646744 -0.00165963 5.66406 -0.942676 7.58791 83 2 H 9.84639 14.8608 22.8277 0.0122333 0.0281067 0.00800821 -5.40187 0.122843 3.30289 84 2 H 10.4422 15.0588 24.3354 0.0179991 -0.0157182 0.0112829 -2.96806 0.358179 -0.912706 85 1 O 9.89853 10.6922 6.02081 0.00642491 -0.00169636 0.00158724 13.9019 -5.09922 6.13671 86 2 H 10.5446 10.0303 5.64041 -0.00112683 -0.00257729 -0.00936321 -0.138322 3.03699 -5.91766 87 2 H 10.1335 11.6098 5.69971 0.000432567 -0.00253663 -0.00477889 -9.68916 0.379799 -4.57287 88 1 O 17.5129 2.33156 1.76569 0.00674935 -0.00529792 0.00461118 13.797 -12.5573 8.87618 89 2 H 16.747 2.95309 1.60018 0.0135083 0.00328186 0.00628892 3.09237 1.18365 -0.248657 90 2 H 17.1657 1.40352 1.90155 -0.00254327 -0.00324719 -0.006093 -1.4415 -0.0837016 -4.51629 91 1 O 21.2089 9.24931 2.77029 0.00393682 0.00069441 0.00794995 7.03413 4.48708 -3.33273 92 2 H 22.1665 9.01558 2.93918 0.00335415 0.00104644 0.0110708 1.23694 1.6985 -3.17832 93 2 H 20.6312 8.46024 2.97982 0.00382357 -0.000290328 0.00341805 1.74326 1.61752 7.89811 94 1 O 7.37637 11.6927 19.7839 -0.000940905 0.00292684 0.00279287 7.59996 -9.07987 2.02717 95 2 H 7.0403 11.106 20.5209 -0.00350091 0.00430221 0.00256043 -4.45769 -0.0574358 -1.80846 96 2 H 6.97467 11.4007 18.9158 0.00548889 -0.00128021 0.00136291 1.07981 3.18554 -1.18949 97 1 O 0.721143 17.0733 20.4155 0.00293499 -0.00207951 -4.97254e-05 -1.73382 1.82726 -2.64122 98 2 H 24.6105 17.2177 20.1229 0.00283111 -0.0177615 -0.00706279 1.54298 1.2712 -2.34254 99 2 H 1.27398 17.8667 20.1604 -0.00835305 0.0069672 0.00403921 1.55939 -2.20301 -1.44039 100 1 O 9.57828 15.9936 16.2483 3.10513e-05 -0.00096764 -0.000776542 -10.0048 -13.0519 -4.99378 101 2 H 10.4772 15.9447 16.684 -0.00528672 -0.00486352 0.00951484 0.331427 1.76405 -2.9449 102 2 H 9.09393 15.1294 16.3856 0.0004011 -0.003899 -0.0186138 1.12738 0.0349828 5.18433 103 1 O 1.32613 10.3239 18.4323 0.00186814 -0.00074176 0.00712112 2.99218 0.802509 -6.75955 104 2 H 2.17665 10.842 18.3406 0.00167755 0.00192184 0.0216836 -0.239138 -0.185802 0.537074 105 2 H 0.546777 10.9354 18.2948 0.00248396 -0.00510181 -0.0150277 1.90244 0.84284 2.66457 106 1 O 3.42087 17.002 23.3392 -0.000448824 0.00245146 0.000703806 -5.96696 -6.08278 -0.0558806 107 2 H 2.72367 17.1787 24.0341 0.00813015 0.005306 0.00841354 1.20525 -2.91066 1.66778 108 2 H 3.05725 16.3689 22.6556 -0.0108892 0.00455083 0.0044829 -0.59783 0.0149687 0.263584 109 1 O 19.4498 9.80303 10.4184 -0.00397248 0.000871811 -0.0025316 3.90899 1.75694 -4.27343 110 2 H 18.9408 9.43139 11.195 0.00247472 -0.00218736 8.64454e-05 -1.3395 1.95075 -0.667707 111 2 H 19.8544 9.05281 9.89526 -0.0125065 0.00279088 -0.011663 -1.53136 -1.084 0.895206 112 1 O 13.3529 14.2599 17.0375 -0.00384453 0.00697135 0.00407042 2.04822 -11.128 14.3153 113 2 H 13.5621 13.6036 17.7625 -0.0129749 -0.000891535 -0.000579489 -4.53783 0.144683 2.3926 114 2 H 13.2256 15.1681 17.4365 0.0236546 0.00869674 0.00863588 -0.0474173 -2.01445 -0.992021 115 1 O 16.9397 9.50273 3.43856 -0.000475172 0.000377113 -0.00554426 -0.95957 5.15297 6.7347 116 2 H 17.5935 9.94232 2.82245 0.00653001 0.00238528 0.00349292 -1.11254 -3.83953 -3.05589 117 2 H 17.1339 9.7761 4.3808 0.00689564 -0.0258016 0.000419142 2.63941 2.00109 -2.65194 118 1 O 21.5758 10.7703 23.0503 0.00467894 -0.00206903 0.00847332 -7.17547 8.20468 5.07872 119 2 H 21.0447 10.1155 23.5883 0.00208643 -0.015093 -0.0101608 6.81025 -3.09387 0.651113 120 2 H 21.2543 10.7622 22.1033 0.0321878 -0.00358869 -0.000713815 2.43006 -3.94132 1.57787 121 1 O 23.0523 15.3737 4.58471 -0.0014301 0.0014577 0.00545418 -1.92512 1.21488 -2.55201 122 2 H 23.3352 14.6499 5.21416 -0.0249565 -0.0138988 -0.00176099 0.734838 7.32521 4.48436 123 2 H 23.8138 15.6052 3.97903 0.0168362 0.00686908 0.0306574 -1.52492 -5.77357 -0.108309 124 1 O 17.8269 10.3619 22.7099 0.000493036 -0.00119395 0.00371936 -9.03933 -3.75007 10.3633 125 2 H 16.9996 10.8873 22.9095 0.00921314 0.0161395 -0.00630016 -1.47098 -3.12503 -1.47429 126 2 H 17.6453 9.72685 21.9588 -0.00743986 -0.00643219 0.0101922 4.39576 4.72298 -4.24424 127 1 O 2.83791 13.7794 24.026 0.00344378 -0.00591188 0.00234065 -0.769398 4.80931 -4.46705 128 2 H 2.83597 14.4985 24.7211 -0.00454844 -0.0145561 0.0111019 3.98733 -0.683808 -0.0649551 129 2 H 2.54794 14.1628 23.1489 0.0197675 0.00624337 0.00239112 -0.675688 2.18893 1.94197 130 1 O 8.09797 17.1777 24.3784 -0.000688318 0.00531499 0.00234536 3.5386 1.91757 2.2222 131 2 H 8.71322 17.2809 0.325297 -0.00431304 0.0147952 0.00380357 2.17556 -0.347964 -1.71922 132 2 H 8.6363 17.0704 23.5423 0.00307437 -0.0144745 0.00745001 -2.19429 -1.00938 0.0293457 133 1 O 16.0424 6.7314 21.0132 0.00165453 -0.00140015 0.000695234 6.49972 -1.22069 20.5856 134 2 H 15.255 7.12975 21.4838 -0.0161377 -0.0181486 -0.015274 -4.32698 -1.69882 -9.7501 135 2 H 16.3769 5.94384 21.5311 -0.0038397 -0.00571759 -0.00255479 -4.85259 -0.596979 3.53178 136 1 O 13.3492 5.22036 17.7283 -0.00496183 -0.00298459 0.00306203 -21.9356 2.4074 5.50841 137 2 H 13.2219 6.03936 18.288 -0.00782341 -0.0039987 0.00369914 5.27406 4.13303 -4.10377 138 2 H 12.5226 5.05199 17.191 -0.000825368 -0.000133872 -0.00397519 -1.80457 5.19236 -0.156107 139 1 O 18.3433 18.5363 1.41539 -0.00579701 -0.00239252 -0.00111615 -2.54142 -2.0443 -1.62847 140 2 H 17.4222 18.4879 1.02892 0.00255764 -0.0129695 -0.0194239 -0.137357 -3.88669 3.66272 141 2 H 18.8243 17.6773 1.23907 0.0160532 0.0124334 -0.0131157 1.00303 1.57319 6.56438 142 1 O 16.1093 4.71909 23.3444 0.000612755 -0.000288042 -0.00251609 0.0576113 4.61479 -7.59251 143 2 H 16.4073 3.82851 23.6884 -0.000331911 0.00359745 0.00804753 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3.14643 0.437202 -11.3849 1532 2 H 20.6618 0.456331 22.2648 0.00159064 0.00883131 0.00513483 -2.7598 -1.76815 1.74082 1533 2 H 19.9577 1.2169 21.0026 -0.00779814 -0.0152632 -0.00389454 -0.512136 -4.49804 0.373228 1534 1 O 17.815 16.9674 20.4909 -0.00351449 -0.00173953 -0.000281882 -0.198987 -9.61558 7.29208 1535 2 H 18.0311 16.289 21.1932 0.00361613 0.00106798 7.24895e-05 -1.03176 0.961749 2.01892 1536 2 H 17.3684 16.5165 19.7179 0.00705124 -0.00789898 -0.00264187 0.448928 -1.44955 1.22872 ITEM: TIMESTEP 50097 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.0019686 24.8363 -0.0019686 24.8363 -0.0019686 24.8363 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3536 23.1396 21.044 0.00266002 0.0077939 0.000946383 3.51352 15.696 -7.73066 2 2 H 18.2919 23.2635 20.7207 -0.00134027 -0.0120677 -0.0178009 -1.85518 -1.875 -1.79302 3 2 H 17.3499 23.0823 22.0425 0.0219703 0.00285251 0.000584028 1.8903 -7.23874 -1.96336 4 1 O 2.28209 19.1197 19.4025 0.0028672 -0.00275046 0.004763 -4.66387 -2.71764 6.3841 5 2 H 2.20637 19.4786 18.472 -0.009269 -0.020692 -0.00103301 2.30034 -0.324079 1.48193 6 2 H 2.05204 19.8399 20.0573 -0.00477232 0.00504897 -0.00669262 5.07756 0.677141 0.363357 7 1 O 4.25125 2.93218 1.10027 0.00224779 -0.00369558 0.00413047 7.35989 -1.65068 -5.46968 8 2 H 3.99648 2.03229 1.45463 0.0143116 -0.0181928 -0.0242192 -3.17326 6.23061 5.09688 9 2 H 3.57632 3.22738 0.423801 0.00388458 0.00398941 0.00605323 -1.43232 1.47479 2.53612 10 1 O 6.75716 23.0857 24.5633 -0.00371834 0.00368223 -0.00995202 -5.3388 2.03336 -2.81231 11 2 H 6.55042 22.1396 -0.024885 -0.00402339 0.00566335 -0.00324863 2.29895 -0.115174 0.431092 12 2 H 7.53328 23.1017 23.9327 -0.0131224 -0.00209064 -0.0214553 -1.95963 1.52327 -1.09832 13 1 O 7.45997 2.53409 4.36465 0.000645246 -0.00604267 -0.000794008 7.23245 -6.78346 -3.97865 14 2 H 8.38329 2.19319 4.187 -0.00439195 -0.0105035 -0.0177198 0.54284 0.955961 2.29875 15 2 H 7.03674 1.98868 5.08832 0.00974882 -0.00664227 0.00389043 0.969838 1.53144 1.11472 16 1 O 17.894 15.0498 22.6226 0.00824903 0.00196376 -0.00716265 -1.44465 3.50067 2.30724 17 2 H 18.7028 14.7691 23.1397 -0.00445262 -0.00131504 0.0106514 -2.21083 -1.85381 -0.031901 18 2 H 17.5276 14.2639 22.1243 0.00564395 -0.000525181 -0.00106365 -0.959566 2.94655 -3.18091 19 1 O 14.1072 22.4297 22.7306 -0.000971515 -0.00452582 -0.00929231 -4.91594 -0.159354 4.15527 20 2 H 14.424 21.5854 23.1632 0.00879287 0.00733196 0.00636188 6.05283 2.74642 -1.81077 21 2 H 13.3384 22.2255 22.1244 -0.0175548 -0.0202989 0.0172576 4.42718 -2.89227 0.185804 22 1 O 16.629 2.05782 22.0157 0.001057 0.00413351 -0.00579356 -3.02574 -3.94228 -0.382313 23 2 H 15.9267 2.65663 21.6305 -0.00811209 0.00500879 0.0126444 0.469343 -0.206104 1.60956 24 2 H 17.5088 2.25429 21.5826 -0.00316039 0.0272907 -0.00354279 -0.763987 -0.131949 2.07602 25 1 O 1.15042 3.89989 0.248613 -0.00319619 0.00329346 0.00250536 -2.94133 0.271077 -1.09531 26 2 H 0.358844 3.51072 24.6155 0.000609451 -0.0025328 0.00122316 3.28273 -2.6043 -3.3728 27 2 H 1.24591 4.86385 24.8381 -0.00577511 0.00204316 -0.00278176 -1.00583 -0.358741 -1.31224 28 1 O 6.32434 13.9585 3.69314 0.00394681 -0.0039675 -0.00663631 -5.45152 -12.1168 0.466446 29 2 H 6.37043 13.4781 2.81715 -0.0290027 -0.0194941 0.000205693 8.43032 5.93494 0.659546 30 2 H 6.03029 14.9022 3.54071 -0.00767057 -0.00854321 -0.0117199 -0.481966 -0.32219 6.2144 31 1 O 8.98928 0.947022 21.4869 0.000852794 -0.00374086 -0.0030585 -0.923569 11.0342 2.06654 32 2 H 9.25626 0.595826 20.5893 0.0119756 0.00567203 -0.00328917 -4.48073 3.47493 -1.65051 33 2 H 8.06215 1.31882 21.4371 -0.00729699 -0.0247476 -0.00496103 -1.3966 -5.26819 6.3004 34 1 O 7.79146 8.78419 6.21672 -0.00236531 -0.00633965 0.00230709 2.69168 -8.31946 3.77202 35 2 H 8.42572 9.53823 6.04522 -0.0152829 0.00421657 0.00172349 -0.245654 -1.38147 -0.89631 36 2 H 7.14439 9.04896 6.93189 -0.0110411 -0.0143216 -0.00277297 0.591355 -0.105251 -0.152313 37 1 O 7.65413 8.97054 24.0757 -0.00418558 0.00148651 0.00280241 -11.4696 -2.33216 -6.88151 38 2 H 7.26023 8.93874 0.156136 0.0183233 0.0151024 0.0127692 2.33137 -1.55482 -1.29714 39 2 H 8.6002 8.64767 24.1072 -0.00389959 0.000933829 -0.0157784 1.8615 10.0647 -1.57213 40 1 O 17.0903 0.386307 15.5666 -0.00513742 -0.00236239 0.00120818 0.02857 3.84058 -12.2029 41 2 H 17.3708 24.9944 14.6346 -0.00490759 0.0235719 -0.00498983 1.00998 0.100585 1.45522 42 2 H 17.8984 0.607591 16.1128 -0.00714383 0.00212708 0.00211282 -1.5005 -1.03698 1.77924 43 1 O 19.9101 1.86994 3.05979 -0.00265455 -0.000658929 0.00632367 -0.312854 8.75209 -2.94567 44 2 H 19.0226 2.1213 2.67327 0.00549268 0.00884147 -0.00582355 2.41652 3.13529 -2.08556 45 2 H 20.0554 0.886603 2.94922 0.00441727 0.00394632 -0.0248219 -4.25884 1.29905 10.809 46 1 O 23.5606 0.961204 6.34544 -0.0074201 -0.00324574 0.00406401 -4.41095 -4.02725 -0.53015 47 2 H 23.5026 0.432311 5.49856 -0.010162 0.00726 -0.0021383 2.5636 4.09064 -2.44069 48 2 H 22.8816 1.69533 6.32717 -2.38616e-05 0.00356752 0.0106467 2.09388 1.41394 0.330617 49 1 O 22.4037 9.00122 12.412 0.00436966 0.00364685 0.000956342 -3.19492 -5.39615 6.47155 50 2 H 22.3469 8.07183 12.0469 -0.00737782 0.00552977 -0.00163122 -2.43019 -0.455347 2.14568 51 2 H 21.5896 9.19439 12.96 0.0122642 0.0083676 0.0107628 1.43765 1.56253 1.29835 52 1 O 2.56769 4.24715 22.1025 -0.000423072 0.00193026 -0.0022669 -5.07857 -7.32911 -2.8293 53 2 H 1.75294 3.72918 22.3636 0.0082582 -0.00827884 0.00403625 1.2731 -2.20394 -0.857274 54 2 H 2.98611 3.82676 21.2972 0.00659945 -0.00109242 0.00311945 -0.558377 3.76651 -2.19047 55 1 O 5.35912 9.44917 4.23199 0.000266445 0.0056167 0.00489804 -1.56587 -7.24441 -1.47355 56 2 H 6.20717 9.97032 4.13449 0.0014619 0.00221588 -0.00156747 -0.737302 0.878893 3.30788 57 2 H 4.99944 9.22521 3.32603 0.00138119 -0.0073544 0.00779959 1.35717 2.8647 -0.968723 58 1 O 11.3949 10.3485 8.26548 0.00341862 -0.00286743 -0.00617244 0.137553 4.99281 -4.34878 59 2 H 10.8769 9.7607 8.88711 -0.00719691 -0.0201191 -0.0315049 3.75604 3.0817 1.3136 60 2 H 10.8394 10.5527 7.45925 0.0102567 0.0350928 -0.00115129 -2.16584 -4.42683 4.60577 61 1 O 6.36753 14.0887 20.2188 0.000139208 0.010495 0.0017438 -2.92917 13.2493 2.00104 62 2 H 6.15781 14.3842 21.1509 0.00116408 -0.00593896 0.00702197 1.48943 -3.99624 1.21159 63 2 H 6.60041 13.116 20.2219 0.00907011 0.0127509 -0.0142712 8.58085 3.82247 -3.69825 64 1 O 19.7327 24.1358 3.37475 -0.00178347 0.00639847 -0.000467745 2.1157 -10.415 -8.71109 65 2 H 19.6054 23.8914 4.33617 0.000635974 0.00959337 0.000522169 2.02163 2.69574 0.463376 66 2 H 18.9614 23.7925 2.83856 -0.00378791 0.0060336 0.00290289 -0.185063 -3.63806 1.9728 67 1 O 20.8913 8.54257 0.0472005 0.000245424 0.00280387 -0.00377637 -11.9811 10.527 3.80996 68 2 H 21.2788 8.82332 0.925451 -0.0212867 0.00763671 0.00402347 -1.8726 -0.725426 -0.376004 69 2 H 19.8945 8.50447 0.119538 -0.00216799 0.016063 -0.031701 1.79725 -4.42788 0.0539016 70 1 O 4.48715 5.42528 2.63083 -0.0046159 0.00374831 -0.0103137 -1.48059 -3.29845 -13.3574 71 2 H 3.85843 6.06555 2.18919 -0.00646143 0.00030811 -0.0123734 -0.397293 0.519918 0.852679 72 2 H 4.5729 4.60177 2.06979 -0.0184804 -0.00656109 0.0029588 -3.06342 0.0324978 0.470136 73 1 O 23.9825 8.86966 2.73769 -0.00465842 0.00443133 0.00255531 -9.18023 13.7225 -8.22304 74 2 H 24.5609 8.09129 2.98253 -0.00269069 0.00349631 -0.00561781 -4.38631 -2.14438 -1.98289 75 2 H 24.2055 9.64825 3.32453 -0.0183079 -0.00632109 0.0217279 -0.94889 -4.38133 3.75128 76 1 O 10.5514 14.2193 13.7783 0.00344725 -0.00110338 0.00252016 -7.39792 3.6863 14.5685 77 2 H 9.84012 14.4728 13.1225 0.00792937 0.0206976 0.00627581 1.77523 -2.07305 -0.463807 78 2 H 10.4151 14.7254 14.6301 0.028081 0.00892417 0.000333078 0.891688 1.60741 -1.74895 79 1 O 17.2268 10.0706 6.12921 0.00369225 0.000443634 -0.000175351 -4.48228 -8.65244 5.44919 80 2 H 17.2001 10.3248 7.09614 -0.0270719 0.00979427 -0.0036163 1.87405 2.23097 -2.98021 81 2 H 17.3203 9.0782 6.0479 -0.00759787 -0.00152866 0.01245 4.1558 0.559876 1.14247 82 1 O 10.0005 14.4237 23.7114 0.004555 0.00643397 -0.00145571 6.10131 -1.56256 7.99476 83 2 H 9.85714 14.8893 22.8379 0.00989744 0.0280956 0.00936608 -5.84739 -0.161245 3.24442 84 2 H 10.4593 15.0435 24.3482 0.0166882 -0.0153966 0.0108708 -3.3393 1.18271 -1.06667 85 1 O 9.90477 10.6902 6.02157 0.00677844 -0.00181249 0.00172951 13.1916 -3.79678 4.75788 86 2 H 10.5432 10.028 5.62885 -0.00121165 -0.00136675 -0.0116276 -0.271027 2.7948 -4.99848 87 2 H 10.1316 11.6072 5.69302 -0.00359871 -0.00242162 -0.00663281 -9.73583 0.173043 -4.363 88 1 O 17.5205 2.32465 1.7689 0.00708843 -0.00561032 0.00483082 12.1941 -11.3807 7.96204 89 2 H 16.7618 2.95527 1.60487 0.0147133 0.00368176 0.00613436 2.72126 0.745056 -0.492754 90 2 H 17.1635 1.39868 1.89302 -0.00303942 -0.00324377 -0.00784983 -0.950616 0.0984421 -3.95249 91 1 O 21.2142 9.24961 2.77681 0.00410911 0.000813936 0.0078607 6.1765 4.66055 -3.42666 92 2 H 22.1715 9.01649 2.94824 0.00387952 0.00173676 0.00962367 1.2964 1.62846 -3.78901 93 2 H 20.6366 8.45972 2.98353 0.00454209 0.000350738 0.00666286 1.72107 1.47139 7.73922 94 1 O 7.37481 11.6954 19.7878 -0.000750738 0.00269337 0.00284591 6.93667 -8.75134 2.05257 95 2 H 7.03511 11.1101 20.5242 -0.0053287 0.0042913 0.00181555 -4.35161 0.00717584 -1.77946 96 2 H 6.9796 11.4 18.9179 0.00585981 5.36032e-05 0.000891828 0.710405 3.2409 -1.07973 97 1 O 0.722384 17.0719 20.4166 0.0028701 -0.00203213 -0.00012841 -3.204 1.77907 -3.37725 98 2 H 24.6154 17.2009 20.1164 0.00345574 -0.0170423 -0.00798922 1.46839 2.18478 -2.12537 99 2 H 1.26436 17.874 20.1652 -0.00758322 0.00601642 0.00350905 2.14568 -2.3747 -1.11209 100 1 O 9.57777 15.9929 16.248 -0.000232205 -0.0013121 -0.000918937 -10.1296 -13.3016 -5.90365 101 2 H 10.4717 15.9407 16.6935 -0.00515402 -0.0040491 0.00835222 0.305153 2.15774 -2.65223 102 2 H 9.09409 15.1259 16.3686 0.000806367 -0.00390234 -0.0163222 0.825666 -0.0531703 5.84841 103 1 O 1.32645 10.3228 18.4402 0.00194657 -0.000718739 0.00694164 3.02275 0.951921 -6.90718 104 2 H 2.17681 10.8437 18.3633 0.00159919 0.00179096 0.021846 -0.137531 -0.443797 0.257184 105 2 H 0.54796 10.9302 18.2812 0.00325968 -0.00467641 -0.0138552 1.83682 1.20426 2.977 106 1 O 3.41906 17.005 23.3415 -0.000604644 0.0022965 0.00071081 -5.95451 -5.74808 0.597545 107 2 H 2.73066 17.1841 24.0445 0.00858488 0.00402438 0.00907207 0.990271 -3.26215 1.50993 108 2 H 3.0449 16.374 22.6616 -0.0110631 0.00457809 0.00454601 -0.246067 0.118852 0.0428931 109 1 O 19.4469 9.80356 10.4155 -0.00386997 0.000912684 -0.00264969 3.89801 1.37657 -4.77985 110 2 H 18.944 9.42918 11.1948 0.00187867 -0.00135802 -0.000197695 -1.53132 2.04435 -0.701412 111 2 H 19.8427 9.05489 9.88342 -0.0130623 0.00232478 -0.0112226 -1.15355 -1.16047 1.22084 112 1 O 13.3492 14.267 17.0424 -0.00378523 0.00668322 0.00443657 2.45447 -10.8499 13.7231 113 2 H 13.5483 13.6029 17.7632 -0.0148835 -0.000820183 0.000392409 -4.66591 0.198659 2.29031 114 2 H 13.2493 15.1768 17.4456 0.0235581 0.00783419 0.00829047 -0.404987 -2.13717 -0.667774 115 1 O 16.9398 9.50275 3.43182 -0.000498772 0.000505701 -0.00536459 -0.84948 4.68501 6.95937 116 2 H 17.6005 9.94355 2.82394 0.0060115 0.000820945 0.00214627 -1.38251 -3.69716 -3.43125 117 2 H 17.142 9.75033 4.37952 0.00790907 -0.0247753 -0.00068114 2.2476 2.93041 -2.64968 118 1 O 21.5817 10.7681 23.0604 0.00448992 -0.00186875 0.00858793 -7.24202 7.09556 3.75858 119 2 H 21.0494 10.0995 23.5798 0.00494549 -0.0162728 -0.00975444 6.9676 -2.59886 1.30175 120 2 H 21.2883 10.7575 22.1043 0.0330761 -0.00509634 4.85613e-06 1.86761 -3.32539 1.88476 121 1 O 23.0524 15.3756 4.58901 -0.00147861 0.00148589 0.00538352 -1.79668 0.953104 -2.80563 122 2 H 23.312 14.6378 5.21231 -0.0245408 -0.0108565 0.000212521 1.2546 7.32713 5.02429 123 2 H 23.832 15.6113 4.00846 0.0161 0.00455902 0.030441 -2.01344 -5.35406 -0.917955 124 1 O 17.828 10.3603 22.7152 0.000256209 -0.00127869 0.00398281 -9.06977 -2.74106 9.81774 125 2 H 17.0092 10.9025 22.9044 0.00854236 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-0.0113169 1.28853 -0.194867 1.09745 1513 1 O 23.1243 24.024 15.2461 -0.0038986 0.0106718 0.000563505 9.28121 8.45361 12.4383 1514 2 H 23.2749 0.154012 15.4459 0.0078072 0.00914647 -0.00157938 3.76406 0.0611306 -1.28993 1515 2 H 23.0462 23.5149 16.1034 -0.00019995 0.0120311 0.00155354 -2.52527 2.53289 1.58872 1516 1 O 11.8934 21.256 20.958 -0.000885079 0.000871933 0.00364021 10.219 -3.90982 -0.442458 1517 2 H 12.4165 20.4616 20.6488 0.0241652 0.0158895 0.0080193 6.11482 4.64933 3.60942 1518 2 H 12.0914 22.0368 20.3653 -0.0324837 0.00137389 -0.00601203 -0.737547 -2.94285 0.472078 1519 1 O 24.1477 0.46447 3.45248 -0.00157836 -0.00539987 -0.00209848 -14.5986 -12.4763 4.27938 1520 2 H 23.4869 0.983629 2.91016 0.0145624 0.0056204 -0.0109795 -1.37974 0.945008 4.61954 1521 2 H 24.0656 24.3298 3.23593 -2.20053e-05 -0.00158003 -0.0191721 0.559568 0.639701 -3.05528 1522 1 O 11.2067 16.6081 0.613951 -0.00309387 -0.00559599 0.00269121 -15.272 0.764739 -3.66142 1523 2 H 10.681 17.143 1.27562 -0.00120222 0.000549146 -0.000976639 3.64267 0.789525 2.5583 1524 2 H 11.6382 17.2242 -0.045188 -0.0191844 -0.0129622 -0.0145687 3.87443 -1.34056 3.94398 1525 1 O 1.78688 23 18.3387 -0.00438933 0.00526767 0.000654973 6.27161 -2.83033 -11.9297 1526 2 H 2.00808 23.9355 18.6147 -0.000898661 0.00913242 -0.015694 0.920674 -1.77089 1.49332 1527 2 H 2.6201 22.4468 18.338 -0.00522482 0.00425552 0.00234777 -1.60447 -3.08716 6.62941 1528 1 O 19.7309 15.9414 1.1012 0.00503794 -0.00183218 -0.00430062 -2.84374 12.7559 -7.15622 1529 2 H 20.0953 15.8668 2.02961 0.00190808 -0.00843983 -0.00375712 0.296865 -5.91957 -1.3702 1530 2 H 19.8229 15.0613 0.635217 -0.0221963 -0.00699229 0.000388808 -4.48084 5.44277 -5.86668 1531 1 O 19.973 1.13229 21.9976 0.00264864 0.00676355 -0.0024667 2.84817 -0.728914 -11.5392 1532 2 H 20.6639 0.463087 22.2717 0.000465279 0.00811542 0.0058327 -2.66205 -1.67671 1.62469 1533 2 H 19.9509 1.1991 21 -0.00799474 -0.0169926 -0.00366766 -0.439399 -3.84372 0.717942 1534 1 O 17.8122 16.9662 20.4919 -0.00350522 -0.00198381 -9.03356e-05 0.877741 -9.08244 7.35562 1535 2 H 18.0353 16.2908 21.1949 0.00310173 0.00143454 0.00090787 -1.44498 0.80512 2.0065 1536 2 H 17.3762 16.5089 19.7166 0.00709026 -0.00842071 -0.00207973 -0.257146 -1.06866 1.47863 ITEM: TIMESTEP 50098 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00395481 24.8383 -0.00395481 24.8383 -0.00395481 24.8383 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3571 23.1493 21.0463 0.00276479 0.00818884 0.000749822 4.52569 14.5881 -7.29364 2 2 H 18.2911 23.2528 20.7038 -0.00213924 -0.0128085 -0.0184772 -1.99565 -1.70215 -1.47682 3 2 H 17.3731 23.0854 22.0442 0.0225708 -9.64516e-05 -0.000267569 1.01727 -6.96956 -2.13984 4 1 O 2.28328 19.118 19.4085 0.00273126 -0.00282934 0.00491512 -5.70442 -3.34269 5.29768 5 2 H 2.19595 19.459 18.4723 -0.00815867 -0.0205787 -0.000385283 3.04416 0.856653 1.6386 6 2 H 2.04666 19.8463 20.0519 -0.00255452 0.00530302 -0.00645857 5.60628 0.550182 0.760267 7 1 O 4.25229 2.92695 1.10252 0.002449 -0.00371955 0.00396966 8.05166 -0.219525 -6.78862 8 2 H 4.00879 2.01373 1.42972 0.012819 -0.0156449 -0.021876 -4.01007 6.03528 6.17899 9 2 H 3.57849 3.2302 0.428463 0.00325171 0.00453673 0.00711177 -1.61484 1.16508 2.56844 10 1 O 6.75247 23.0911 24.5553 -0.00384697 0.00372833 -0.0100182 -4.53646 1.52876 -2.34724 11 2 H 6.54593 22.1468 -0.030034 -0.0031329 0.00560471 -0.00314179 1.98953 -0.16388 0.0817193 12 2 H 7.51897 23.1017 23.9128 -0.0139018 -0.00148605 -0.0218603 -1.80429 1.38873 -0.866694 13 1 O 7.45992 2.52637 4.36251 0.000819982 -0.0062131 -0.000901444 6.13843 -6.31189 -4.24639 14 2 H 8.37837 2.18125 4.16844 -0.00409795 -0.0100522 -0.0166313 0.871065 1.21227 2.93497 15 2 H 7.04583 1.98069 5.09127 0.0101108 -0.00597898 0.00434199 0.780406 1.66059 1.06367 16 1 O 17.9031 15.0522 22.6171 0.0082037 0.00205288 -0.00709798 -1.94039 3.33502 2.56789 17 2 H 18.6989 14.7678 23.1521 -0.00532926 -0.00207586 0.0105441 -2.01619 -1.81315 -0.478255 18 2 H 17.5339 14.2642 22.1241 0.0052602 0.000681776 -0.00240214 -0.886074 2.86905 -3.2695 19 1 O 14.1064 22.4268 22.723 -0.00109982 -0.00452877 -0.00916439 -4.90724 -0.110724 5.53639 20 2 H 14.4344 21.5948 23.1709 0.0112264 0.00840458 0.00546911 5.67921 2.42673 -2.48726 21 2 H 13.3219 22.2062 22.1432 -0.0156677 -0.0214759 0.0172399 4.65537 -2.79185 -0.260321 22 1 O 16.6307 2.06025 22.0115 0.000985245 0.00403878 -0.00579866 -2.45201 -3.26178 -0.0656401 23 2 H 15.9192 2.66004 21.645 -0.00794409 0.00485176 0.0132928 0.335162 -0.547434 1.52283 24 2 H 17.5063 2.27993 21.5809 -0.00349529 0.0271895 -0.00274423 -0.851762 -0.338317 1.76974 25 1 O 1.14538 3.90182 0.249158 -0.00327459 0.00330328 0.00246636 -3.08663 0.512615 -1.86221 26 2 H 0.358206 3.50622 24.618 0.00195897 -0.00359223 -0.000134552 3.22056 -2.5023 -3.16882 27 2 H 1.23813 4.86462 24.837 -0.00618035 0.00189199 -0.00332971 -0.950507 -0.368407 -1.32989 28 1 O 6.32724 13.9546 3.68511 0.00378142 -0.00428355 -0.00659037 -7.15873 -12.0954 2.98177 29 2 H 6.34221 13.46 2.81596 -0.0253606 -0.0169866 0.000222331 9.10168 6.13568 -0.579246 30 2 H 6.0215 14.894 3.52886 -0.00772612 -0.00861407 -0.00917341 0.209527 -0.024613 6.04875 31 1 O 8.98957 0.941591 21.4853 0.00082261 -0.00346333 -0.00299553 -1.37659 10.1552 2.719 32 2 H 9.2668 0.600329 20.5869 0.0100511 0.00711179 -0.00399897 -4.78535 3.46637 -1.77185 33 2 H 8.05386 1.2912 21.4348 -0.00774448 -0.0268112 -0.00234488 -0.76425 -4.69148 6.30285 34 1 O 7.78839 8.77716 6.21808 -0.00229818 -0.006551 0.00239883 2.41963 -7.90884 3.26754 35 2 H 8.40975 9.5417 6.04574 -0.0152866 0.00357718 0.00136545 0.218072 -1.69689 -0.827854 36 2 H 7.13262 9.03408 6.92821 -0.0108143 -0.0142771 -0.00288143 0.494407 0.310351 -0.372057 37 1 O 7.64904 8.97144 24.0803 -0.00444833 0.00142228 0.00261753 -8.66801 -2.56623 -7.23038 38 2 H 7.27821 8.95296 0.166675 0.0190255 0.0143457 0.0120851 1.06397 -2.08218 -1.99124 39 2 H 8.59608 8.65009 24.093 -0.00312104 0.0050877 -0.0163128 1.88763 9.95196 -1.01267 40 1 O 17.0859 0.38207 15.5682 -0.005135 -0.00225302 0.000885984 0.105991 4.50073 -12.428 41 2 H 17.3669 25.02 14.6303 -0.00440147 0.0234355 -0.00433911 1.42577 -0.743315 1.67723 42 2 H 17.8918 0.607614 16.1159 -0.00777398 0.00166243 0.0028785 -1.54047 -1.20066 1.91164 43 1 O 19.9087 1.8677 3.06458 -0.0026471 -0.000386069 0.00622315 0.856297 12.1107 -4.67955 44 2 H 19.0296 2.12914 2.66546 0.00640171 0.00996733 -0.00652092 1.96721 2.2954 -1.27848 45 2 H 20.0602 0.888975 2.92513 0.00258186 0.00425334 -0.0200917 -4.58264 0.182858 11.9687 46 1 O 23.5549 0.956074 6.34852 -0.00753393 -0.0033545 0.00404332 -4.36901 -4.32328 -1.01249 47 2 H 23.4947 0.438504 5.49481 -0.00908555 0.00895895 -0.00311922 2.61712 4.10058 -2.28737 48 2 H 22.8837 1.69748 6.33691 0.000889285 0.00416199 0.0107988 2.30626 1.45287 0.409008 49 1 O 22.4096 9.00425 12.413 0.00428505 0.00350307 0.00113436 -3.23277 -5.56404 7.15341 50 2 H 22.3406 8.07657 12.0457 -0.00831951 0.00536433 -0.00077476 -2.11214 -0.338407 1.98028 51 2 H 21.6037 9.20256 12.9711 0.0128093 0.00896082 0.0112237 1.19655 1.3012 0.929582 52 1 O 2.56563 4.24767 22.1018 -0.000549621 0.00173451 -0.00233352 -4.60458 -7.62405 -2.28889 53 2 H 1.75975 3.71905 22.3691 0.00878378 -0.00916565 0.00366164 1.26464 -2.07451 -0.945365 54 2 H 2.99108 3.82507 21.3013 0.00631386 0.00047893 0.00216163 -0.813638 3.80462 -2.42299 55 1 O 5.35824 9.45422 4.23556 0.000228742 0.00541612 0.00484872 -1.31519 -8.04072 -2.25039 56 2 H 6.20749 9.97233 4.13228 0.00113353 0.00264497 -0.000192852 -0.844079 1.19014 3.31497 57 2 H 4.99992 9.21794 3.33218 0.00195956 -0.00615078 0.00734593 1.4307 2.93054 -1.21244 58 1 O 11.3982 10.3454 8.25859 0.00342182 -0.00272137 -0.00627881 0.140705 6.15002 -3.84843 59 2 H 10.8702 9.74079 8.85531 -0.00558316 -0.0189162 -0.0308656 4.01559 2.70197 1.74727 60 2 H 10.8489 10.5865 7.45826 0.00933822 0.0330166 0.0005661 -2.25349 -5.55572 3.66904 61 1 O 6.36666 14.0996 20.2218 7.69036e-05 0.0108184 0.00179523 -1.83474 11.5917 1.95024 62 2 H 6.15828 14.3778 21.1596 0.00175185 -0.00754217 0.00743219 1.34357 -3.7328 0.769524 63 2 H 6.61034 13.1297 20.2081 0.012525 0.0143866 -0.0157149 8.07267 4.06776 -3.26748 64 1 O 19.7321 24.1439 3.37272 -0.00172542 0.00610176 -0.000698357 2.30595 -12.2146 -8.93164 65 2 H 19.6077 23.9034 4.3355 0.00147467 0.0107372 0.000711292 2.02017 2.82189 0.448273 66 2 H 18.9586 23.7996 2.84034 -0.00389638 0.00455115 0.00375005 -0.339956 -3.50161 2.1112 67 1 O 20.8928 8.5449 0.0414955 -8.07391e-05 0.00308635 -0.00367857 -12.9628 11.106 3.63271 68 2 H 21.2585 8.83023 0.927559 -0.021965 0.00725689 0.00384177 -1.40922 -1.10003 -0.497022 69 2 H 19.8939 8.51899 0.0858814 -0.00146916 0.0141584 -0.0314656 1.56883 -4.73955 1.06054 70 1 O 4.48125 5.42787 2.61877 -0.00465196 0.00365445 -0.0106452 -1.32325 -3.84317 -12.099 71 2 H 3.85052 6.06496 2.17536 -0.00660384 0.00053129 -0.0120165 -0.292948 0.555708 0.859483 72 2 H 4.55253 4.59397 2.07119 -0.0196438 -0.00648745 0.00314251 -2.55422 0.318234 0.416958 73 1 O 23.9796 8.8737 2.73859 -0.00489542 0.00477938 0.00235915 -8.99331 12.9415 -6.75433 74 2 H 24.5592 8.09365 2.97499 -0.00446582 0.00263489 -0.00642622 -4.16912 -2.00432 -1.91608 75 2 H 24.1888 9.64057 3.34558 -0.0186116 -0.00808928 0.0230531 -0.525979 -4.14296 2.64763 76 1 O 10.5545 14.2186 13.7813 0.00326491 -0.000989689 0.00290309 -6.51384 4.99831 14.7442 77 2 H 9.84801 14.4934 13.1288 0.00848387 0.0195809 0.0061278 0.90168 -3.2946 -0.245449 78 2 H 10.4431 14.7351 14.6305 0.0283335 0.00950497 -0.000379382 0.34248 1.19684 -1.68395 79 1 O 17.2312 10.0706 6.1281 0.0035534 0.000215487 -3.4206e-05 -6.10047 -8.79281 5.34437 80 2 H 17.1741 10.3348 7.09105 -0.0259708 0.0105811 -0.0047679 3.4151 1.56671 -2.57124 81 2 H 17.3144 9.07625 6.05957 -0.00576847 -0.00131165 0.0129008 4.65473 0.484886 1.03771 82 1 O 10.0047 14.4304 23.7118 0.00471804 0.00638478 -0.00124274 6.41352 -2.1357 8.27894 83 2 H 9.86541 14.9177 22.8496 0.00738915 0.0279581 0.0106958 -6.233 -0.483788 3.16891 84 2 H 10.475 15.0288 24.3608 0.0152382 -0.0147382 0.0104117 -3.63693 1.98047 -1.13875 85 1 O 9.91132 10.6881 6.02234 0.00711105 -0.00189142 0.0018309 12.3148 -2.25785 3.01403 86 2 H 10.5416 10.0269 5.6151 -0.00134018 -0.000263583 -0.0134813 -0.349061 2.52014 -3.94136 87 2 H 10.1256 11.6047 5.68441 -0.00763808 -0.0024133 -0.00836657 -9.7308 -0.134492 -3.99557 88 1 O 17.5286 2.31728 1.77213 0.00738418 -0.00588991 0.00502455 10.4958 -10.0598 6.9031 89 2 H 16.7778 2.95759 1.60918 0.0157533 0.00389932 0.00588497 2.29976 0.30562 -0.705106 90 2 H 17.1611 1.3937 1.88266 -0.00332244 -0.00317123 -0.00935848 -0.41506 0.249092 -3.32212 91 1 O 21.2198 9.24998 2.78309 0.00425709 0.000937055 0.00777004 5.18235 4.76417 -3.42865 92 2 H 22.1773 9.01802 2.95556 0.00442354 0.0023962 0.00792874 1.32748 1.55023 -4.3723 93 2 H 20.6428 8.45974 2.99029 0.00526481 0.000932955 0.00981259 1.76432 1.33434 7.44246 94 1 O 7.37334 11.6979 19.7919 -0.000578645 0.0024697 0.00289873 6.21816 -8.32965 2.01603 95 2 H 7.02802 11.1142 20.5269 -0.00709627 0.00431364 0.00108546 -4.16904 0.10312 -1.73744 96 2 H 6.98474 11.4005 18.9196 0.00607709 0.00140403 0.000470115 0.340275 3.26641 -0.951814 97 1 O 0.723342 17.0706 20.4177 0.00276936 -0.00198612 -0.000226269 -4.47314 1.71961 -4.1087 98 2 H 24.6211 17.1851 20.1093 0.00403599 -0.0159582 -0.00881507 1.32982 3.02881 -1.85913 99 2 H 1.25544 17.8804 20.1698 -0.00658305 0.00500827 0.00311764 2.66909 -2.4795 -0.771816 100 1 O 9.57695 15.992 16.2476 -0.000499145 -0.00166087 -0.00108294 -10.2893 -13.3864 -6.64946 101 2 H 10.4663 15.9377 16.702 -0.00503302 -0.00307833 0.00730057 0.274674 2.51752 -2.41011 102 2 H 9.09454 15.1224 16.3541 0.00109822 -0.00394867 -0.0137843 0.581172 -0.172526 6.37062 103 1 O 1.32667 10.3218 18.448 0.00202569 -0.000691445 0.00676044 3.04797 1.12854 -6.88292 104 2 H 2.17674 10.8451 18.3861 0.00156782 0.00155165 0.0218833 -0.0126534 -0.708254 -0.0636401 105 2 H 0.549702 10.9256 18.2689 0.00400331 -0.00411164 -0.0125801 1.74854 1.51425 3.1589 106 1 O 3.41694 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16.6456 15.7153 -0.00224461 0.0019026 0.0046749 0.263984 -3.81589 -1.81229 1496 2 H 11.975 16.953 14.7827 0.000845672 -0.0147987 -0.00131083 3.06638 3.70609 1.4496 1497 2 H 12.4013 17.4335 16.2843 -0.00525126 0.0120939 -0.00842411 4.48608 -4.17114 2.18899 1498 1 O 3.83695 16.8658 18.7209 0.000768083 0.00432444 0.00165841 -7.64242 -2.94557 0.395686 1499 2 H 3.35138 17.6734 19.0561 -0.0119229 -0.00206265 -0.00177992 0.713396 0.16041 -0.736508 1500 2 H 4.14955 17.0295 17.785 -0.00163144 0.00544262 0.00121067 6.41847 1.33621 2.66456 1501 1 O 10.8863 4.65459 16.0805 0.00457466 0.00846808 0.00183226 10.0581 -3.54036 -2.14714 1502 2 H 10.0903 4.26387 16.543 -0.000922305 0.00818185 -0.00814442 6.93011 -1.94984 8.45208 1503 2 H 10.6348 5.52906 15.6654 0.00737955 0.0045279 -0.00782621 -5.08955 -0.620908 3.28196 1504 1 O 9.53997 18.6029 19.3078 -0.00198293 0.00362601 0.00536219 3.83487 7.404 2.78152 1505 2 H 10.5039 18.3913 19.1453 -0.00443098 -0.00862534 0.00780392 -0.862745 -3.93547 2.02708 1506 2 H 9.00924 17.7552 19.3152 -0.0106453 0.00934022 0.0178925 -3.99913 3.8952 -3.52074 1507 1 O 17.9716 8.51693 0.108715 -0.000699508 0.000576148 -0.0035054 5.17656 -2.22669 -4.21677 1508 2 H 17.1985 7.95917 0.411283 0.0175711 -0.01763 0.0091579 0.530809 2.55997 -1.47774 1509 2 H 17.6774 9.12029 24.2096 -0.0285167 -0.00243675 0.00527608 2.13094 -0.00616892 1.97824 1510 1 O 20.1124 13.9917 23.8064 0.00321609 -0.00591091 -0.00501033 1.0705 5.97584 -2.62075 1511 2 H 20.7757 13.5546 24.414 0.0130966 -0.0030475 -0.0139825 -1.55854 -3.82817 -2.2249 1512 2 H 20.5922 14.5896 23.164 -0.00805761 -0.00327727 -0.0107528 1.72555 0.2141 1.61337 1513 1 O 23.1222 24.0366 15.2473 -0.00364444 0.0108823 0.000889898 10.1194 7.75807 12.5311 1514 2 H 23.2852 0.161211 15.4446 0.00926604 0.00915404 -0.00211533 3.27047 -0.0189531 -1.29363 1515 2 H 23.0472 23.5293 16.1059 -0.00131003 0.0130955 0.00222601 -2.82395 2.6038 1.65264 1516 1 O 11.8926 21.2582 20.963 -0.000612884 0.000760714 0.00362448 10.5908 -4.58795 -0.724135 1517 2 H 12.4419 20.4798 20.6589 0.0266086 0.0179267 0.0095235 5.67431 5.17745 3.64382 1518 2 H 12.0587 22.0391 20.3606 -0.0324962 0.000169469 -0.00568464 0.65731 -2.85998 1.10177 1519 1 O 24.1478 0.456995 3.449 -0.0019482 -0.00571434 -0.00197534 -13.7042 -11.6289 5.11786 1520 2 H 23.503 0.987617 2.89862 0.0139331 0.00598262 -0.0090403 -1.64356 0.803944 4.71815 1521 2 H 24.0675 24.3303 3.21466 0.000237601 -0.001281 -0.0203524 0.691376 0.800226 -2.64428 1522 1 O 11.2033 16.6032 0.614707 -0.0034897 -0.00558387 0.00259307 -15.0335 0.106781 -3.81785 1523 2 H 10.6803 17.1444 1.2734 0.000329401 0.000862174 9.34577e-05 3.73697 0.719194 2.59753 1524 2 H 11.6197 17.2118 -0.0609315 -0.0175804 -0.013382 -0.0129318 3.8425 -0.690751 3.93486 1525 1 O 1.78087 23.0069 18.3401 -0.00422585 0.00519042 0.000336729 6.18781 -3.02591 -12.4044 1526 2 H 2.0057 23.9461 18.6003 -0.000459533 0.00839287 -0.0150268 1.19478 -1.78705 1.71193 1527 2 H 2.61297 22.452 18.3427 -0.00589437 0.00300004 0.00510172 -1.62514 -2.95994 6.64242 1528 1 O 19.7371 15.9403 1.095 0.00495906 -0.00150985 -0.00447693 -3.13936 11.8787 -6.3709 1529 2 H 20.0985 15.8577 2.0239 0.00208728 -0.0108124 -0.004363 0.567867 -5.51842 -1.55168 1530 2 H 19.801 15.0558 0.632504 -0.0238893 -0.00468807 -0.00202138 -3.6911 5.65615 -5.74698 1531 1 O 19.9769 1.13724 21.9965 0.00271883 0.00672684 -0.00276778 2.54647 -2.01214 -11.5132 1532 2 H 20.6652 0.468943 22.2794 -0.000609151 0.00744635 0.00647281 -2.51498 -1.54226 1.46345 1533 2 H 19.944 1.17952 20.9978 -0.00815721 -0.0184281 -0.0033063 -0.348464 -3.08393 1.02103 1534 1 O 17.8096 16.9649 20.4932 -0.003468 -0.00221275 0.000102987 1.93455 -8.44795 7.42956 1535 2 H 18.039 16.293 21.1976 0.00242214 0.0017321 0.00173316 -1.82778 0.629625 1.97084 1536 2 H 17.3841 16.5009 19.716 0.00684119 -0.0087924 -0.00142199 -0.938629 -0.727681 1.68948 ITEM: TIMESTEP 50099 ITEM: NUMBER OF ATOMS 1536 ITEM: BOX BOUNDS pp pp pp -0.00613679 24.8405 -0.00613679 24.8405 -0.00613679 24.8405 ITEM: ATOMS id type element x y z vx vy vz fx fy fz 1 1 O 17.3608 23.1596 21.0484 0.00289553 0.00855177 0.00056472 5.50498 13.2629 -6.8554 2 2 H 18.2895 23.2415 20.6865 -0.00299083 -0.0134666 -0.0190176 -2.10943 -1.47813 -1.1407 3 2 H 17.3968 23.0857 22.0452 0.0227967 -0.00289073 -0.00118702 0.0869337 -6.49532 -2.29092 4 1 O 2.28415 19.1163 19.4147 0.00257086 -0.00292375 0.00504056 -6.53284 -3.91034 4.35194 5 2 H 2.18663 19.4398 18.4733 -0.006777 -0.0199879 0.000305596 3.60793 1.97562 1.69028 6 2 H 2.04345 19.853 20.0469 -0.000145675 0.00549798 -0.00606436 5.99944 0.393065 1.13474 7 1 O 4.25341 2.92156 1.10441 0.00266577 -0.00370555 0.00377567 8.55537 1.24847 -8.00368 8 2 H 4.0193 1.99751 1.40719 0.0110124 -0.0131999 -0.0191144 -4.68634 5.73538 7.11324 9 2 H 3.57985 3.23337 0.434002 0.00255227 0.00496048 0.00817706 -1.75322 0.880059 2.56993 10 1 O 6.74757 23.0967 24.5473 -0.00395447 0.00376129 -0.0100732 -3.72931 1.0345 -1.9769 11 2 H 6.54218 22.1541 -0.0353455 -0.00236834 0.0055284 -0.00316652 1.69244 -0.199827 -0.203121 12 2 H 7.50384 23.1024 23.8928 -0.0146054 -0.00093881 -0.0221598 -1.59607 1.24722 -0.591994 13 1 O 7.45995 2.51834 4.36014 0.000965708 -0.00637102 -0.00101464 5.01659 -5.83639 -4.42168 14 2 H 8.37374 2.16965 4.15097 -0.00366688 -0.00949822 -0.0152994 1.20323 1.45009 3.47129 15 2 H 7.05516 1.97322 5.09455 0.0103925 -0.00527015 0.0047658 0.584211 1.75083 0.981588 16 1 O 17.9123 15.0548 22.6118 0.00814464 0.00213755 -0.00702766 -2.48479 3.16437 2.73088 17 2 H 18.6942 14.7658 23.1644 -0.00611259 -0.00281767 0.0102469 -1.76222 -1.76289 -0.946458 18 2 H 17.5399 14.2658 22.1227 0.00490933 0.00185261 -0.00376583 -0.800937 2.77335 -3.30345 19 1 O 14.1056 22.424 22.7158 -0.00122524 -0.00453089 -0.00900078 -4.69751 -0.102507 6.87406 20 2 H 14.4471 21.6053 23.1777 0.0134827 0.00933763 0.00431093 5.20115 2.07532 -3.08978 21 2 H 13.3074 22.1859 22.1621 -0.0137001 -0.022597 0.0170412 4.81487 -2.62609 -0.685006 22 1 O 16.6324 2.06243 22.0074 0.000928505 0.00396215 -0.00579502 -1.8766 -2.5537 0.279402 23 2 H 15.912 2.66306 21.6602 -0.00782622 0.00455247 0.0138913 0.227167 -0.891318 1.37074 24 2 H 17.5036 2.30527 21.5801 -0.00386334 0.0270049 -0.00207476 -0.924207 -0.532138 1.4543 25 1 O 1.14009 3.90364 0.249462 -0.00335718 0.00331904 0.0024068 -3.26715 0.730088 -2.66594 26 2 H 0.358715 3.50054 24.6193 0.00327786 -0.00460099 -0.00139654 3.13615 -2.36119 -2.91246 27 2 H 1.22979 4.8651 24.8356 -0.00655755 0.00173632 -0.0038834 -0.871505 -0.380387 -1.34054 28 1 O 6.32986 13.9504 3.67702 0.00357535 -0.00459727 -0.00647934 -8.55961 -11.9481 5.43596 29 2 H 6.31767 13.4444 2.81437 -0.021491 -0.0144126 -0.000253994 9.52698 6.25553 -1.71587 30 2 H 6.01269 14.8858 3.51938 -0.0075151 -0.00857345 -0.00672028 0.801822 0.21425 5.7657 31 1 O 8.98977 0.936245 21.4839 0.000779677 -0.00321179 -0.00291603 -1.89783 9.0444 3.32784 32 2 H 9.27531 0.606085 20.584 0.00801358 0.00855483 -0.00475066 -5.02593 3.49227 -1.85316 33 2 H 8.04519 1.26146 21.4354 -0.00791868 -0.0286046 0.000250686 -0.0806582 -3.96911 6.20276 34 1 O 7.78531 8.76986 6.21943 -0.00223749 -0.00675194 0.00247803 2.19604 -7.53304 2.81654 35 2 H 8.3938 9.54442 6.04581 -0.0151046 0.00282119 0.0010337 0.648362 -1.94348 -0.769785 36 2 H 7.12098 9.01927 6.92429 -0.0106322 -0.0140684 -0.00308129 0.375543 0.685452 -0.593039 37 1 O 7.64364 8.97223 24.0848 -0.00463539 0.00135325 0.00241955 -5.68876 -2.69697 -7.88302 38 2 H 7.29656 8.96627 0.176195 0.0191811 0.0133742 0.0111397 -0.300522 -2.58916 -2.55542 39 2 H 8.59268 8.65658 24.0785 -0.00236396 0.00914687 -0.0166061 1.75834 9.61164 -0.412477 40 1 O 17.0816 0.377762 15.5695 -0.00513062 -0.00212585 0.000561194 0.170815 5.2007 -12.4034 41 2 H 17.3636 25.0455 14.6267 -0.00372327 0.0229608 -0.00361333 1.83916 -1.52705 1.81703 42 2 H 17.8847 0.606953 16.1198 -0.00841412 0.00112483 0.00369033 -1.54967 -1.38873 2.00236 43 1 O 19.9073 1.86562 3.0691 -0.00260694 -2.7839e-05 0.00608144 2.18567 15.284 -6.08901 44 2 H 19.0376 2.13778 2.65696 0.00710466 0.0107191 -0.00689945 1.42463 1.33444 -0.550176 45 2 H 20.0632 0.891241 2.90585 0.000606359 0.00411674 -0.0149452 -4.93492 -0.838073 12.8164 46 1 O 23.5493 0.950649 6.35149 -0.00764624 -0.00346875 0.00400828 -4.30559 -4.45303 -1.62197 47 2 H 23.4881 0.44621 5.49 -0.00798552 0.0106528 -0.00402334 2.67719 4.06796 -2.07154 48 2 H 22.8869 1.70006 6.34673 0.00188492 0.00476318 0.0109878 2.49205 1.44704 0.509517 49 1 O 22.4156 9.00708 12.4143 0.00420001 0.00335571 0.00132943 -3.22354 -5.66733 7.77914 50 2 H 22.3336 8.0811 12.0452 -0.00912075 0.00524499 1.40042e-05 -1.75468 -0.232822 1.81999 51 2 H 21.6183 9.21123 12.9827 0.0132469 0.00944374 0.0115303 0.921096 1.03222 0.555602 52 1 O 2.56329 4.24787 22.1011 -0.000663418 0.00153185 -0.00238713 -4.10536 -7.85647 -1.83736 53 2 H 1.76693 3.70793 22.3743 0.00930573 -0.00999701 0.00325311 1.2567 -1.93809 -1.02061 54 2 H 2.99557 3.82483 21.3045 0.00592445 0.00205071 0.00112006 -1.05835 3.76966 -2.59447 55 1 O 5.35721 9.45901 4.23894 0.000197892 0.00519545 0.00477829 -1.04176 -8.77613 -3.0817 56 2 H 6.20735 9.97479 4.13132 0.000760448 0.00319828 0.00117698 -0.952912 1.47802 3.28574 57 2 H 5.00087 9.21184 3.33767 0.00256703 -0.00492594 0.00679563 1.49792 2.96723 -1.43406 58 1 O 11.4014 10.3424 8.25153 0.00342578 -0.0025465 -0.00636809 0.201057 7.1941 -3.05053 59 2 H 10.8652 9.72197 8.82418 -0.00386745 -0.017881 -0.0300628 4.24798 2.27332 2.0993 60 2 H 10.8575 10.6181 7.45872 0.00838949 0.0304992 0.00187156 -2.31154 -6.55168 2.62197 61 1 O 6.36565 14.1109 20.225 4.36395e-05 0.0110964 0.00184536 -0.708591 9.79363 1.90425 62 2 H 6.15921 14.3698 21.1687 0.00228459 -0.00902392 0.00765902 1.22482 -3.4127 0.328777 63 2 H 6.62352 13.145 20.1931 0.0157377 0.0161235 -0.0169718 7.41743 4.31174 -2.8006 64 1 O 19.7317 24.1519 3.37031 -0.00166286 0.00575981 -0.00093265 2.4601 -13.8704 -8.99604 65 2 H 19.6108 23.9167 4.33488 0.00231081 0.0119195 0.000886866 2.00997 2.88298 0.39827 66 2 H 18.9558 23.8054 2.84285 -0.0040643 0.00313581 0.00465129 -0.471958 -3.31527 2.23426 67 1 O 20.894 8.54745 0.0356904 -0.000430929 0.00338311 -0.00358607 -13.8222 11.626 3.40027 68 2 H 21.2378 8.83663 0.929279 -0.0224471 0.00672387 0.00361922 -0.929163 -1.46331 -0.572661 69 2 H 19.8941 8.53148 0.0524693 -0.00088084 0.0121448 -0.0308226 1.26506 -4.95343 2.01538 70 1 O 4.47519 5.43025 2.60625 -0.00468517 0.0035461 -0.0109422 -1.26882 -4.4025 -10.7351 71 2 H 3.84235 6.06449 2.16172 -0.00670141 0.000768614 -0.0116586 -0.181902 0.588262 0.856539 72 2 H 4.53098 4.58617 2.0726 -0.020582 -0.00629321 0.00328678 -1.98035 0.613148 0.280479 73 1 O 23.9766 8.87803 2.73916 -0.00512725 0.00510387 0.00220205 -8.79268 11.9305 -5.23499 74 2 H 24.556 8.09511 2.96651 -0.00614619 0.0018392 -0.00720566 -3.93126 -1.82804 -1.84437 75 2 H 24.1722 9.63114 3.36759 -0.0187249 -0.00973109 0.0239121 -0.033351 -3.77422 1.50825 76 1 O 10.5573 14.218 13.7846 0.00310769 -0.000845344 0.00328951 -5.47426 6.03072 14.8433 77 2 H 9.85623 14.5127 13.135 0.00865923 0.0179936 0.00607541 -0.0506884 -4.34023 -0.00266603 78 2 H 10.4711 14.7452 14.6301 0.0283412 0.00992737 -0.00105945 -0.28528 0.845328 -1.59338 79 1 O 17.2355 10.0703 6.12703 0.00337554 -1.5647e-05 0.000100972 -7.46344 -8.88292 4.99425 80 2 H 17.1497 10.3453 7.08481 -0.0242622 0.0110802 -0.00571089 4.79927 0.845501 -1.97615 81 2 H 17.3104 9.07446 6.07157 -0.0037505 -0.00112536 0.0133062 5.06516 0.411836 0.925067 82 1 O 10.0091 14.4371 23.7127 0.00488752 0.00632176 -0.00102407 6.60199 -2.61289 8.43246 83 2 H 9.87106 14.946 22.8628 0.00473396 0.0276768 0.0119903 -6.55635 -0.852034 3.07637 84 2 H 10.4892 15.0149 24.373 0.0136795 -0.0137615 0.00993906 -3.86361 2.7153 -1.13157 85 1 O 9.91815 10.6858 6.02308 0.0074177 -0.00192756 0.00188277 11.2193 -0.528187 0.973679 86 2 H 10.5399 10.0267 5.5996 -0.00148343 0.000719549 -0.0148783 -0.342171 2.21711 -2.7996 87 2 H 10.1155 11.6021 5.67403 -0.0116553 -0.00255202 -0.00991767 -9.63249 -0.535648 -3.48467 88 1 O 17.537 2.30948 1.77537 0.0076346 -0.00613334 0.00518876 8.74114 -8.62455 5.71313 89 2 H 16.7948 2.95989 1.61302 0.0166086 0.00393656 0.00555483 1.83274 -0.123423 -0.881597 90 2 H 17.1585 1.38864 1.87077 -0.00337818 -0.00304655 -0.010594 0.144113 0.349443 -2.63793 91 1 O 21.2256 9.25042 2.78912 0.00437741 0.00106197 0.00768007 4.06865 4.8002 -3.36518 92 2 H 22.1837 9.02014 2.96092 0.00497188 0.00302119 0.00600123 1.31795 1.46311 -4.91014 93 2 H 20.6499 8.46025 2.99999 0.0060187 0.00145862 0.0128125 1.87216 1.19937 7.02012 94 1 O 7.37196 11.7001 19.7961 -0.000425856 0.00225803 0.00294968 5.46133 -7.83145 1.91328 95 2 H 7.01911 11.1183 20.5291 -0.00877151 0.00438037 0.000376229 -3.90854 0.221527 -1.67937 96 2 H 6.98994 11.4024 18.921 0.00614256 0.00275857 0.000104233 -0.0204603 3.26171 -0.81093 97 1 O 0.723998 17.0695 20.4188 0.00263838 -0.0019416 -0.00034306 -5.51316 1.66266 -4.82656 98 2 H 24.6276 17.1706 20.1014 0.00454778 -0.0145416 -0.00952151 1.13922 3.78571 -1.55125 99 2 H 1.24745 17.8859 20.1741 -0.00538228 0.00396908 0.00286711 3.1124 -2.5245 -0.433184 100 1 O 9.57582 15.9908 16.2471 -0.000770785 -0.00200982 -0.00126386 -10.4926 -13.3222 -7.19984 101 2 H 10.461 15.9358 16.7095 -0.004924 -0.00196708 0.00633626 0.247101 2.83511 -2.23145 102 2 H 9.09518 15.1189 16.3424 0.00130266 -0.00404687 -0.0110626 0.404769 -0.303485 6.73437 103 1 O 1.32678 10.3208 18.4558 0.00210513 -0.000659224 0.00658191 3.05063 1.32805 -6.69524 104 2 H 2.17651 10.8462 18.409 0.00159232 0.00120379 0.0217802 0.131839 -0.966878 -0.417917 105 2 H 0.551984 10.9215 18.258 0.00470779 -0.00343171 -0.0112557 1.64899 1.75924 3.2139 106 1 O 3.41452 17.0109 23.3466 -0.00091302 0.00201394 0.00077239 -5.83272 -5.02295 1.72995 107 2 H 2.74531 17.1909 24.0678 0.00920734 0.00108362 0.0101571 0.509667 -3.79003 1.09647 108 2 H 3.01957 16.3847 22.6741 -0.0109803 0.00473901 0.00439437 0.430741 0.25968 -0.403035 109 1 O 19.4417 9.80457 10.4093 -0.0036678 0.000966291 -0.00292461 3.7783 0.696913 -5.75111 110 2 H 18.9486 9.4272 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