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8.582590536 0.639799838 5.177054333 H core 9.291146827 0.257430497 6.389560811 O core 16.28267556 11.41367303 15.77075106 H core 16.20607858 12.22239912 16.24933894 H core 17.53916566 11.04264737 16.56037274 O core 15.89676000 13.59624116 13.41647484 H core 16.83564479 13.44559578 13.24943053 H core -9.265863892 15.30938975 13.98298668 O core -0.414311284 1.023655093 5.287224501 H core 0.353510671 1.140411453 5.959849200 H core 25.56710837 0.495372155 6.272420801 O core -1.804107138 9.971943509 13.61724284 H core -2.600131560 9.259440732 13.53394164 H core -1.022281237 9.439822114 13.41158332 O core 15.46879526 6.042542652 6.177370187 H core 15.94058425 6.708983138 5.647603437 H core 15.76294770 5.204001407 5.782931410 O core 1.438777008 4.573791934 12.76360690 H core 14.78952596 17.14198751 14.05314412 H core 1.856819636 3.899082817 13.29383567 O core -6.587889455 10.83823674 2.467795124 H core -6.616285883 11.05604157 3.440229300 H core -6.489317501 9.817143363 2.321867857 O core -2.568845853 4.205838169 5.759030042 H core 1.210186607 5.369337375 4.226221526 H core 22.27567025 5.419564586 7.727705319 O core 19.52889336 7.804857806 17.16210072 H core 18.53157902 7.934557044 17.14592031 H core 19.63196570 6.707645727 17.15812357 O core 3.720498611 6.834011655 6.107824022 H core 4.548810079 6.500429635 6.520015872 H core 3.466087567 5.995727972 5.672305830 O core 13.02219413 7.748272345 13.86694650 H core 12.05441054 7.918507290 13.91405380 H core 13.42430947 8.741665363 13.89804221 O core -3.488192572 8.173967634 6.204005074 H core -3.837850517 7.588599943 5.486012119 H core -2.434219265 8.092151873 6.211216504 O core 7.968795384 8.983776696 4.669660873 H core 7.415400797 8.282930289 4.122222921 H core 8.898068738 8.775182954 4.389045335 O core 18.04540574 2.007967438 17.07811542 H core 17.50636355 2.272236628 16.29358315 H core 18.20926366 1.041087629 16.93896623 O core 0.416855796 15.35363093 18.32732996 H core 0.026674224 14.75314010 17.61979033 H core -0.222035356 15.38430209 19.07985239 O core -5.682448528 15.91548859 13.61456429 H core -5.999505363 15.26812876 12.84009428 H core -5.017054202 15.37600877 14.18297926 O core -0.069223207 10.83613864 2.618750501 H core 0.005097666 9.372570284 2.873817395 H core 0.406862089 11.05945826 3.407861582 O core 15.94172431 5.245934897 16.76860635 H core 16.16160168 6.196478869 17.15105649 H core 15.33646169 5.461988050 16.02599530 O core 21.48572386 2.604860033 16.12857751 H core 21.25704933 2.724285878 15.19409110 H core 19.19897793 3.525220599 14.34172020 O core 4.295958424 1.437578809 13.62719728 H core 3.901214220 1.809787492 14.42025802 H core -6.060121808 17.72294884 14.92934961 O core 11.51718390 4.905739829 6.481161761 H core 10.02538663 5.058467885 6.301409422 H core 11.67625711 5.882930731 6.684514369 O core 10.66121834 10.13659216 13.74114787 H core 10.74795335 9.201005611 13.60115436 H core 9.171256078 10.23362489 13.80262570 O core 2.148706216 6.268284118 14.93135314 H core 2.384828924 5.138521004 15.95216529 H core 1.929701819 5.708401612 14.16452582 O core 2.885372700 5.131809171 8.362729275 H core 3.198247141 5.414513775 7.457020335 H core 2.032997036 4.547176562 8.649488510 O core 14.97181417 15.57290957 15.24259258 H core 12.30490143 14.77067644 13.75468749 H core 15.96872943 15.57418940 15.10969439 O core -2.469848031 14.59814210 1.932877153 H core -0.947523939 14.78879307 3.695271610 H core -2.909898905 14.35253827 2.755259758 O core 11.76777947 3.870297909 3.529021070 H core 11.58050361 3.011652735 3.167309836 H core 13.97416591 2.822652585 6.165078618 O core 18.90141977 4.905886092 7.302012354 H core 17.84435658 4.199787009 6.210193789 H core 19.37001369 5.775565413 6.990928265 O core 10.22392712 7.509573717 3.827170716 H core 10.11688482 7.441964004 4.799242060 H core 11.27640145 7.533841900 3.655905229 O core 13.69440263 10.16375610 3.854390574 H core 13.56511068 9.135355900 3.878745504 H core 12.66492301 10.51606111 3.652930152 O core 8.727937749 5.096201019 17.03165637 H core 10.85883996 6.032587533 17.26733251 H core 7.959139584 4.572736228 16.85889016 O core -3.587312900 6.660014197 4.107968586 H core -3.045236466 6.056456555 4.635548487 H core -2.975504602 7.367024150 3.651797341 O core 10.16663123 16.52937647 3.826554671 H core 12.26718524 16.20564168 6.984187162 H core 9.832414736 15.65445024 3.559306069 O core 15.71766770 8.706077448 6.398768475 H core 15.03899110 8.059625899 6.697145514 H core 15.96092743 9.118261802 7.238604026 O core 5.298884322 11.28371414 16.64636783 H core 5.334079270 12.28611176 16.82597078 H core 6.252787921 10.96704551 16.84374505 O core 10.50016944 1.141900480 17.75069081 H core 11.30602495 2.668749577 16.28308313 H core 9.756356870 1.694880143 17.84735251 O core 22.03999782 4.526821799 13.45298250 H core 21.40587170 3.807649977 13.73580913 H core 22.87833829 4.321075372 14.03921586 O core 6.481074682 16.33344818 13.60678334 H core 5.439762862 16.34978997 13.48259244 H core 6.624677686 15.27413469 13.70220944 O core -2.245069851 4.410852660 19.26001255 H core -1.443907645 2.809392018 3.357618987 H core -1.498745522 4.090896248 18.86679199 O core 4.013401685 18.03076526 4.956410718 H core 3.519770691 17.32658463 4.348015016 H core 14.33615293 2.732347734 3.919380341 O core 6.426342584 2.228172441 6.531026953 H core 5.362004792 0.221356208 8.686530108 H core 7.041052993 1.998655867 5.847915010 O core -3.797692183 12.97010214 13.66727030 H core -3.348085623 17.00424363 14.61687973 H core -2.754996737 13.14267809 13.61068524 O core 1.175000260 18.11938367 15.30887506 H core -0.334872621 17.49466267 15.73440972 H core 13.64431715 0.428097916 14.63902538 O core 9.249358465 13.61241834 14.00868276 H core 9.978859889 13.00438925 13.97597993 H core 11.79712702 11.27963436 14.43079553 O core 1.419903861 3.336996254 9.465750841 H core 3.495348462 2.947816380 9.080404143 H core 0.456667466 3.518488914 9.680450502 O core -4.940772222 14.35821284 15.49435696 H core -4.115095282 13.72625571 14.32797800 H core -2.594508655 13.50431302 16.53027577 O core -5.300307465 16.48607357 17.40200437 H core -4.823460482 17.17726020 17.00245970 H core -4.096012969 14.65831858 15.86353407 O core 7.615766113 18.02487264 17.60036041 H core 6.752699573 18.21231716 16.06140783 H core 8.591953213 17.99943676 17.47492583 O core 19.76683635 2.305520008 6.508048027 H core 18.71147473 2.436207601 6.569230914 H core 19.90979693 3.698667208 3.928670548 O core 9.164499107 16.12513865 11.30943841 H core 9.357578986 17.65783906 13.43066420 H core 9.749925945 16.29710710 12.03167491 O core -0.045764206 7.932931246 15.71142293 H core -0.303115184 8.561199995 16.56455691 H core -0.218211170 6.970528491 16.15293086 O core 13.13551260 8.133061090 16.98935025 H core 12.75819140 9.023092710 16.89738875 H core 12.34964744 7.594343419 16.79429567 O core -2.700859430 4.527721680 14.78544580 H core 22.81176827 1.996822400 16.94488353 H core 23.54568165 3.968497682 16.02511093 O core -5.364386494 13.34796814 1.590188686 H core -4.928237953 13.66017765 2.477358826 H core -4.583634348 13.01056946 0.996309565 O core 20.17264851 6.983242477 14.06658355 H core 21.12470644 7.218772080 13.86032701 H core 20.29066556 5.993232853 13.95570729 O core 9.592913013 3.112155182 15.86393481 H core 8.651871956 2.656756635 16.13403596 H core 9.621164323 3.895382524 16.52265139 O core 1.083228786 1.413479804 3.109165335 H core 2.128193435 1.243586997 2.796007187 H core 1.045582049 0.532168862 3.630549592 O core 17.95743585 1.246113468 13.62444741 H core 19.41922880 2.111054882 13.45689871 H core 18.51993499 0.840810947 14.20129092 O core 8.813409983 13.36975825 17.16260235 H core 7.867585405 13.52428172 17.39758434 H core 8.872658257 12.35912271 17.22038716 O core -6.424204460 10.29546952 6.504993394 H core -6.119932327 10.84964531 5.700164903 H core -7.159243586 10.89510757 6.789140749 O core 11.71259690 13.77553092 3.802571193 H core 11.14538813 14.53498672 3.698919869 H core 14.16253246 15.15570008 3.188124235 temperature 300.000 integrator leabfrog verlet ensemble NVT 0.500000 #tscale 1.0000 0.0002 ps #equilibration 1.0000 timestep 0.000500 ps production 5.00000 ps sample 0.01000000 ps write_MD 0.010000000 ps # ReaxFF force field # # Original paper: # # A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, # J. Phys. Chem. A, 105, 9396-9409 (2001) # # Ca/O/H potentials: # # Manzano, H.; Pellenq, R. J. M.; Ulm, F.-J.; Buehler, M. J.; van Duin, A. C. T. # Langmuir 2012, 28 (9), 4187-4197. # # Si/O/H potentials: # Van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q.; Xu, X.; Goddard III, W. A., # J. Phys. Chem. A 2003, 107 (19), 3803-3811. # # # Beggining of the Force Field # # Cutoffs for VDW & Coulomb terms # reaxFFvdwcutoff 10.0000 reaxFFqcutoff 10.0000 # # Bond order threshold - check anglemin as this is cutof2 given in control file # reaxFFtol 0.0010000000 0.001 # # Species independent parameters # reaxff0_bond 50.000000 9.546900 reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 reaxff0_valence 33.866700 1.851200 1.056300 2.038400 reaxff0_penalty 6.929000 0.398900 3.995400 reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 reaxff0_vdw 1.559100 reaxff0_lonepair 6.089100 # # Species parameters # reaxff1_radii C core 1.3817 1.1341 1.2114 H core 0.8930 -0.1000 -0.1000 O core 1.2450 1.0548 0.9049 Ca core 1.9719 1.0000 -1.3000 Si core 2.1932 1.2962 -1.0000 reaxff1_valence C core 4.0000 4.0000 4.0000 4.0000 H core 1.0000 1.0000 1.0000 1.0000 O core 2.0000 4.0000 6.0000 4.0000 Ca core 2.0000 8.0000 2.0000 3.0000 Si core 4.0000 4.0000 4.0000 4.0000 reaxff1_over C core 34.9289 8.9539 13.5366 -2.8983 H core 2.4197 3.0408 0.0003 -19.4571 O core 0.7640 3.5027 0.0021 -3.5500 Ca core 0.3370 49.9248 0.0000 -2.0000 Si core 23.8188 9.0751 0.8381 -4.1684 reaxff1_under kcal C core 34.9350 H core 0.0000 O core 37.5000 Ca core 38.0000 Si core 21.7115 reaxff1_lonepair kcal C core 0.0000 0.0000 H core 0.0000 0.0000 O core 2.0000 0.4056 Ca core 0.0000 0.0000 Si core 0.0000 0.0000 reaxff1_angle C core 2.5000 2.9663 H core 4.2733 2.8793 O core 2.9000 2.9225 Ca core 3.2848 2.9663 Si core 2.0754 2.5791 reaxff1_morse kcal C core 9.7559 0.1838 1.8903 2.1346 H core 8.2230 0.0930 1.3550 33.2894 O core 9.7300 0.1000 2.3890 13.8449 Ca core 10.5042 0.1863 2.7103 27.5993 Si core 11.3429 0.1737 1.8951 5.2054 # # Element parameters # reaxff_chi C core 5.9666 H core 3.7248 O core 8.5000 Ca core -1.8700 Si core 4.2033 reaxff_mu C core 7.0000 H core 9.6093 O core 8.3122 Ca core 6.5265 Si core 5.5558 reaxff_gamma C core 0.9000 H core 0.8203 O core 1.0898 Ca core 0.9097 Si core 0.5947 # # Bond parameters # reaxff2_bo over bo13 C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117 O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 O core Ca core -0.0512 9.1020 -0.2500 12.0000 -0.3000 36.0000 O core Si core -0.1130 8.4790 -0.2572 28.8153 -0.3000 36.0000 reaxff2_bo bo13 C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000 H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000 C core O core -0.1447 5.2450 -0.3113 7.0000 -0.1743 10.8209 H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 H core Ca core -0.2692 6.4254 -0.1310 0.0000 -0.1418 13.1260 H core Si core -0.0731 7.4983 0.0000 0.0000 0.0000 6.0000 Ca core Si core -0.1000 9.0000 -0.2500 15.0000 -0.3000 16.0000 Si core Si core -0.1009 8.7229 -0.8055 7.1248 -0.3000 16.0000 reaxff2_bo Ca core Ca core -0.0800 4.1769 -0.2000 10.0000 -0.2000 16.0000 reaxff2_bond kcal C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590 C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290 H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500 C core O core 158.6946 107.4583 23.3136 -0.4240 0.5322 O core O core 142.2858 145.0000 50.8293 0.2506 0.3451 H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 H core Ca core 0.0000 0.0000 0.0000 -0.0203 8.2136 O core Ca core 49.3464 0.0000 43.3991 0.9689 0.8525 Ca core Ca core 36.0286 0.0000 0.0000 0.0157 0.2624 H core Si core 250.0000 0.0000 0.0000 -0.7128 18.5790 O core Si core 274.8339 5.0000 0.0000 -0.5884 9.9772 Ca core Si core 0.0000 0.0000 0.0000 0.5000 0.5000 Si core Si core 70.9120 54.0531 30.0000 0.4931 0.2476 reaxff2_over C core C core 0.4147 C core H core 0.7652 H core H core 0.7300 C core O core 1.0000 O core O core 0.6051 H core O core 0.5626 H core Ca core 0.0230 O core Ca core 0.0030 Ca core Ca core 0.3233 H core Si core 0.1186 O core Si core 0.2131 Ca core Si core 0.5000 Si core Si core 0.0392 reaxff2_pen kcal H core Ca core 24.4461 2.8793 1.0000 O core Ca core 24.4461 2.8793 1.0000 reaxff2_morse kcal C core H core 0.1239 9.8467 1.4004 1.1210 -1.0000 -1.0000 H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 C core O core 0.1156 9.8317 1.8520 1.2854 1.1352 1.0706 H core Ca core 0.0100 13.2979 1.6000 -1.0000 -1.0000 -1.0000 O core Ca core 0.0997 12.0194 1.7551 1.8841 -1.0000 -1.0000 H core Si core 0.2000 12.9535 1.5207 1.2125 -1.0000 -1.0000 O core Si core 0.1836 10.9070 1.9157 1.7073 1.2375 -1.0000 Ca core Si core 0.1000 11.0000 1.9000 -1.0000 -1.0000 -1.0000 # # Angle parameters # reaxff3_angle kcal C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180 C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665 C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050 H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 C core C core O core 49.6811 7.1713 4.3889 1.0463 0.7171 C core O core O core 77.7473 40.1718 2.9802 2.2503 1.6170 C core H core O core 65.0000 13.8815 5.0583 1.4900 0.4985 O core C core C core 73.5312 44.7275 0.7354 1.0684 3.0000 O core C core O core 79.4761 36.3701 1.8943 3.0000 0.7351 O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 O core C core H core 70.1880 20.9562 0.3864 1.6924 0.0050 O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 Ca core O core O core 1.0000 4.4246 4.2153 1.0662 0.2354 O core Ca core Ca core 7.1904 4.7577 2.9800 1.6484 1.5452 O core H core Ca core 48.5175 2.5000 0.2500 1.0100 0.0500 O core O core Ca core 70.0000 25.0000 1.0000 1.2500 1.0000 Si core Si core Si core 78.5339 36.4328 1.0067 1.6608 0.1694 Si core H core Si core 77.2616 5.0190 7.8944 1.0400 4.0000 Si core H core H core 75.7983 14.4132 2.8640 1.0400 4.0000 Si core O core Si core 86.3294 18.3879 5.8529 1.2310 1.7361 Si core H core O core 73.6998 40.0000 1.8782 1.1290 4.0000 Si core O core O core 79.5581 34.9140 1.0801 2.2206 0.1632 O core Si core Si core 82.3364 4.7350 1.3544 1.0400 1.4627 O core H core Si core 90.0000 6.6857 1.6689 1.0400 2.5771 O core O core Si core 92.1207 24.3937 0.5000 3.0000 1.7208 H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 H core Si core Si core 0.0000 27.4206 6.0000 1.0400 1.6371 H core O core Si core 0.0000 5.0000 1.0000 1.2500 1.0000 reaxff3_penalty kcal C core C core C core 6.2933 C core C core H core 0.0000 C core H core H core 0.0000 H core C core H core 0.0000 H core C core C core 0.0000 H core H core H core 0.0000 C core C core O core 10.2661 C core O core O core -46.1315 C core H core O core 0.0000 O core C core C core 0.0000 O core C core O core 67.6777 O core O core O core 50.0000 O core C core H core 0.0000 O core H core O core 0.0000 O core H core H core 0.0000 H core C core O core 0.0000 H core O core O core 0.0000 H core H core O core 0.0000 Ca core O core O core 0.0000 O core Ca core Ca core 0.0000 O core H core Ca core 0.0000 O core O core Ca core 0.0000 Si core Si core Si core 0.0000 Si core H core Si core 0.0000 Si core H core H core 0.0000 Si core O core Si core 0.0000 Si core H core O core 0.0000 Si core O core O core 0.0000 O core Si core Si core 0.0000 O core H core Si core 0.0000 O core O core Si core 0.0000 H core H core Si core 0.0000 H core Si core Si core 0.0000 H core O core Si core 0.0000 reaxff3_conjugation kcal C core O core O core -25.3063 26.5405 2.6962 2.1365 # # Hydrogen bond parameters # reaxff3_hbond kcal H core O core O core 2.1200 -3.5800 1.4500 19.5000 # # Torsion parameters # reaxff4_torsion kcal C core C core C core C core -0.2500 34.7453 0.0288 -6.3507 -1.6000 C core C core C core H core -0.2500 29.2131 0.2945 -4.9581 -2.1802 H core C core C core H core -0.2500 31.2081 0.4539 -4.8923 -2.2677 C core C core C core O core -0.3495 22.2142 -0.2959 -2.5000 -1.9066 H core C core C core O core 0.0646 24.3195 0.6259 -3.9603 -1.0000 O core C core C core O core -0.5456 5.5756 0.8433 -5.1924 -1.0180 C core C core O core C core 1.7555 27.9267 0.0072 -2.6533 -1.0000 C core C core O core H core -1.4358 36.7830 -1.0000 -8.1821 -1.0000 H core C core O core C core -1.3959 34.5053 0.7200 -2.5714 -2.1641 H core C core O core H core -2.5000 70.0597 1.0000 -3.5539 -2.9929 C core C core O core O core 0.6852 11.2819 -0.4784 -2.5000 -2.1085 H core C core O core O core 0.1933 80.0000 1.0000 -4.0590 -3.0000 O core C core O core C core -1.9889 76.4820 -0.1796 -3.8301 -3.0000 O core C core O core H core 0.2160 72.7707 -0.7087 -4.2100 -3.0000 O core C core O core O core -2.5000 71.0772 0.2542 -3.1631 -3.0000 C core O core O core C core 2.5000 -0.6002 1.0000 -3.4297 -2.8858 C core O core O core H core -2.5000 -3.3822 0.7004 -5.4467 -2.9586 H core O core O core H core 2.5000 -4.0000 0.9000 -2.5000 -1.0000 C core O core O core O core 1.2329 -4.0000 1.0000 -2.5000 -1.7479 H core O core O core O core 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 O core O core O core O core -2.5000 -4.0000 1.0000 -2.5000 -1.0000 dump every noover T14_REAXFF.restart output xyz T14_REAXFF.xyz output cif T14_REAXFF.cif