# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2012--Mendelev-M-I-Kramer-M-J-Hao-S-G-et-al--Ni-Zr # implementation = 2012--Mendelev-M-I--Ni-Zr--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Ni Ni Ni Zr Zr Zr 0.02 4.367430748e+13 4.350634498e+13 4.333838248e+13 0.04 1.867430748e+13 1.850634498e+13 1.833838248e+13 0.06 1.034097414e+13 1.017301164e+13 1.000504914e+13 0.08 6.174307478e+12 6.006344977e+12 5.838382476e+12 0.10 1.488150807e+12 1.420123434e+12 1.352096065e+12 0.12 3.655547787e+04 4.976084600e+04 6.798090275e+04 0.14 2.772636954e+04 3.752554226e+04 5.099374028e+04 0.16 2.156701070e+04 2.902769176e+04 3.924512304e+04 0.18 1.710853995e+04 2.290422054e+04 3.081542675e+04 0.20 1.378815672e+04 1.836471013e+04 2.459326857e+04 0.22 1.125884329e+04 1.492261149e+04 1.989564502e+04 0.24 9.296297980e+03 1.226400418e+04 1.628270357e+04 0.26 7.749921624e+03 1.017855679e+04 1.346037960e+04 0.28 6.515405279e+03 8.520940265e+03 1.122600159e+04 0.30 5.518613330e+03 7.188150442e+03 9.436331092e+03 0.32 4.705700830e+03 6.105606092e+03 7.987976134e+03 0.34 4.036833178e+03 5.218316445e+03 6.804953526e+03 0.36 3.482070469e+03 4.485095783e+03 5.830548828e+03 0.38 3.018598076e+03 3.874673426e+03 5.021849857e+03 0.40 2.628819003e+03 3.363018387e+03 4.345993176e+03 0.42 2.299013477e+03 2.931462925e+03 3.777536638e+03 0.44 2.018380529e+03 2.565363628e+03 3.296588892e+03 0.46 1.778342011e+03 2.253131469e+03 2.887457830e+03 0.48 1.572030228e+03 1.985519645e+03 2.537660995e+03 0.50 1.393906038e+03 1.755094364e+03 2.237192366e+03 0.52 1.239470987e+03 1.555837290e+03 1.977973237e+03 0.54 1.105048268e+03 1.382843955e+03 1.753436923e+03 0.56 9.876145672e+02 1.232092883e+03 1.558211862e+03 0.58 8.846698365e+02 1.100267410e+03 1.387877767e+03 0.60 7.941356827e+02 9.846170802e+02 1.238776564e+03 0.62 7.142755051e+02 8.828490888e+02 1.107864715e+03 0.64 6.436313179e+02 7.930426675e+02 9.925971160e+02 0.66 5.809734599e+02 7.135811492e+02 8.908352082e+02 0.68 5.252603375e+02 6.430977371e+02 8.007738227e+02 0.70 4.756060192e+02 5.804319706e+02 7.208826001e+02 0.72 4.312539983e+02 5.245945963e+02 6.498588187e+02 0.74 3.915558512e+02 4.747390683e+02 5.865892089e+02 0.76 3.559537974e+02 4.301383111e+02 5.301188859e+02 0.78 3.239663815e+02 3.901656860e+02 4.796259484e+02 0.80 2.951766690e+02 3.542793307e+02 4.344006135e+02 0.82 2.692224720e+02 3.220092179e+02 3.938279992e+02 0.84 2.457882235e+02 2.929464156e+02 3.573738549e+02 0.86 2.245981955e+02 2.667341376e+02 3.245726848e+02 0.88 2.054108185e+02 2.430602560e+02 2.950178232e+02 0.90 1.880139034e+02 2.216509661e+02 2.683531078e+02 0.92 1.722206116e+02 2.022654014e+02 2.442658678e+02 0.94 1.578660417e+02 1.846911565e+02 2.224809970e+02 0.96 1.448043305e+02 1.687405450e+02 2.027559272e+02 0.98 1.329061817e+02 1.542476421e+02 1.848763503e+02 1.00 1.220567518e+02 1.410656787e+02 1.686525620e+02 1.02 1.121849570e+02 1.289325725e+02 1.539764087e+02 1.04 1.032140352e+02 1.176507432e+02 1.407372170e+02 1.06 9.504167168e+01 1.071814781e+02 1.287747047e+02 1.08 8.757887121e+01 9.748455815e+01 1.179483498e+02 1.10 8.074806983e+01 8.851884729e+01 1.081347487e+02 1.12 7.448153818e+01 8.024287341e+01 9.922535040e+01 1.14 6.872002890e+01 7.261547756e+01 9.112451246e+01 1.16 6.341162778e+01 6.559624274e+01 8.374783002e+01 1.18 5.851077537e+01 5.914577228e+01 7.702069749e+01 1.20 5.397743149e+01 5.322591438e+01 7.087706800e+01 1.22 4.977635985e+01 4.779993918e+01 6.525838199e+01 1.24 4.587651368e+01 4.283267341e+01 6.011264019e+01 1.26 4.225050672e+01 3.829059714e+01 5.539360043e+01 1.28 3.887415618e+01 3.414190708e+01 5.106008040e+01 1.30 3.572608683e+01 3.035653830e+01 4.707535174e+01 1.32 3.278738676e+01 2.690614342e+01 4.340661241e+01 1.34 3.004130729e+01 2.376407913e+01 4.002452677e+01 1.36 2.747300027e+01 2.090538470e+01 3.690282393e+01 1.38 2.506928756e+01 1.830674575e+01 3.401794652e+01 1.40 2.281845787e+01 1.594644603e+01 3.134874314e+01 1.42 2.071008720e+01 1.380430982e+01 2.887619865e+01 1.44 1.873487972e+01 1.186163744e+01 2.658319729e+01 1.46 1.688452618e+01 1.010113557e+01 2.445431436e+01 1.48 1.515157782e+01 8.506844478e+00 2.247563278e+01 1.50 1.352933368e+01 7.064064273e+00 2.063458136e+01 1.52 1.201173995e+01 5.759283317e+00 1.891979192e+01 1.54 1.059329980e+01 4.580104254e+00 1.732097302e+01 1.56 9.268992957e+00 3.515169711e+00 1.582879815e+01 1.58 8.034203762e+00 2.554089988e+00 1.443480658e+01 1.60 6.884657337e+00 1.687373257e+00 1.313131542e+01 1.62 5.816363002e+00 9.063586792e-01 1.191134137e+01 1.64 4.825564559e+00 2.031526910e-01 1.076853117e+01 1.66 3.908696987e+00 -4.294313452e-01 9.697099547e+00 1.68 3.062349169e+00 -9.979300350e-01 8.691773902e+00 1.70 2.283232315e+00 -1.508283349e+00 7.747744881e+00 1.72 1.568153763e+00 -1.965884538e+00 6.860622143e+00 1.74 9.139958426e-01 -2.375626630e+00 6.026394757e+00 1.76 3.176994932e-01 -2.741945592e+00 5.241395680e+00 1.78 -2.237477060e-01 -3.068860284e+00 4.502269848e+00 1.80 -7.133194333e-01 -3.360009328e+00 3.805945488e+00 1.82 -1.153954825e+00 -3.618685049e+00 3.149608282e+00 1.84 -1.548559372e+00 -3.847864647e+00 2.530678068e+00 1.86 -1.900002934e+00 -4.050238751e+00 1.946787800e+00 1.88 -2.211115307e+00 -4.228237518e+00 1.395764528e+00 1.90 -2.484679786e+00 -4.384054447e+00 8.756121636e-01 1.92 -2.709249397e+00 -4.519668050e+00 3.844958602e-01 1.94 -2.880434207e+00 -4.636861541e+00 -7.927217767e-02 1.96 -3.009704628e+00 -4.737240678e+00 -5.172455997e-01 1.98 -3.106348986e+00 -4.822249902e+00 -9.308556636e-01 2.00 -3.177809578e+00 -4.893186861e+00 -1.321421956e+00 2.02 -3.229979909e+00 -4.952475280e+00 -1.690162182e+00 2.04 -3.267466121e+00 -5.002483007e+00 -2.038201124e+00 2.06 -3.293815442e+00 -5.044235123e+00 -2.366578836e+00 2.08 -3.311714446e+00 -5.078648317e+00 -2.676258164e+00 2.10 -3.323159721e+00 -5.106540039e+00 -2.968131643e+00 2.12 -3.329603503e+00 -5.128637060e+00 -3.243027835e+00 2.14 -3.332076656e+00 -5.145583516e+00 -3.501717150e+00 2.16 -3.331291320e+00 -5.157948436e+00 -3.744917209e+00 2.18 -3.327725381e+00 -5.166232782e+00 -3.973297768e+00 2.20 -3.321690849e+00 -5.170876029e+00 -4.187485256e+00 2.22 -3.313388090e+00 -5.172262290e+00 -4.388066945e+00 2.24 -3.302947748e+00 -5.170726013e+00 -4.575594790e+00 2.26 -3.290462086e+00 -5.166557273e+00 -4.750588947e+00 2.28 -3.276007352e+00 -5.160006660e+00 -4.913541011e+00 2.30 -3.259658673e+00 -5.151289811e+00 -5.064916454e+00 2.32 -3.241498845e+00 -5.140591564e+00 -5.195348690e+00 2.34 -3.221622312e+00 -5.128069793e+00 -5.298475954e+00 2.36 -3.200135457e+00 -5.113858906e+00 -5.378768983e+00 2.38 -3.177154272e+00 -5.098073039e+00 -5.440096279e+00 2.40 -3.152800317e+00 -5.080808971e+00 -5.485785616e+00 2.42 -3.127195784e+00 -5.062148747e+00 -5.518680675e+00 2.44 -3.100458368e+00 -5.042162054e+00 -5.541193549e+00 2.46 -3.072696522e+00 -5.020908351e+00 -5.555353272e+00 2.48 -3.044005567e+00 -4.998438762e+00 -5.562850580e+00 2.50 -3.014465022e+00 -4.974797760e+00 -5.565079072e+00 2.52 -2.984137375e+00 -4.950024648e+00 -5.563172951e+00 2.54 -2.953068450e+00 -4.924154847e+00 -5.558041512e+00 2.56 -2.921289351e+00 -4.897221011e+00 -5.550400559e+00 2.58 -2.888819919e+00 -4.869253979e+00 -5.540800891e+00 2.60 -2.855673455e+00 -4.840283575e+00 -5.529654043e+00 2.62 -2.821862387e+00 -4.810339267e+00 -5.517255425e+00 2.64 -2.787404462e+00 -4.779450698e+00 -5.503805012e+00 2.66 -2.752328877e+00 -4.747648106e+00 -5.489425742e+00 2.68 -2.716681687e+00 -4.714962628e+00 -5.474179753e+00 2.70 -2.680529711e+00 -4.681426512e+00 -5.458082622e+00 2.72 -2.643962027e+00 -4.647073249e+00 -5.441115723e+00 2.74 -2.607088052e+00 -4.611937615e+00 -5.423236846e+00 2.76 -2.570031080e+00 -4.576055660e+00 -5.404389210e+00 2.78 -2.532916018e+00 -4.539464625e+00 -5.384508997e+00 2.80 -2.495849993e+00 -4.502202815e+00 -5.363531513e+00 2.82 -2.458897960e+00 -4.464309433e+00 -5.341396126e+00 2.84 -2.422091067e+00 -4.425824368e+00 -5.318050059e+00 2.86 -2.385453788e+00 -4.386787966e+00 -5.293451178e+00 2.88 -2.349007246e+00 -4.347240772e+00 -5.267569873e+00 2.90 -2.312769618e+00 -4.307223264e+00 -5.240390119e+00 2.92 -2.276756505e+00 -4.266775571e+00 -5.211909851e+00 2.94 -2.240981258e+00 -4.225937195e+00 -5.182140713e+00 2.96 -2.205455289e+00 -4.184746730e+00 -5.151107297e+00 2.98 -2.170188353e+00 -4.143241591e+00 -5.118845946e+00 3.00 -2.135188803e+00 -4.101457756e+00 -5.085403218e+00 3.02 -2.100463835e+00 -4.059429517e+00 -5.050834074e+00 3.04 -2.066019631e+00 -4.017189259e+00 -5.015199890e+00 3.06 -2.031861557e+00 -3.974767258e+00 -4.978566338e+00 3.08 -1.997994384e+00 -3.932191501e+00 -4.941001233e+00 3.10 -1.964422399e+00 -3.889487543e+00 -4.902572386e+00 3.12 -1.931149402e+00 -3.846678389e+00 -4.863345546e+00 3.14 -1.898178990e+00 -3.803784404e+00 -4.823382469e+00 3.16 -1.865514618e+00 -3.760823271e+00 -4.782739186e+00 3.18 -1.833159425e+00 -3.717809968e+00 -4.741464504e+00 3.20 -1.801116711e+00 -3.674756791e+00 -4.699598798e+00 3.22 -1.769389601e+00 -3.631673407e+00 -4.657173124e+00 3.24 -1.737981213e+00 -3.588566950e+00 -4.614208712e+00 3.26 -1.706894907e+00 -3.545442143e+00 -4.570716841e+00 3.28 -1.676133694e+00 -3.502301461e+00 -4.526699165e+00 3.30 -1.645701178e+00 -3.459145325e+00 -4.482148487e+00 3.32 -1.615600327e+00 -3.415972328e+00 -4.437050012e+00 3.34 -1.585834938e+00 -3.372779490e+00 -4.391383117e+00 3.36 -1.556407920e+00 -3.329562542e+00 -4.345123618e+00 3.38 -1.527323177e+00 -3.286316228e+00 -4.298246577e+00 3.40 -1.498583524e+00 -3.243034642e+00 -4.250729649e+00 3.42 -1.470192738e+00 -3.199711563e+00 -4.202556956e+00 3.44 -1.442153689e+00 -3.156340822e+00 -4.153723510e+00 3.46 -1.414469447e+00 -3.112916669e+00 -4.104240179e+00 3.48 -1.387143425e+00 -3.069434141e+00 -4.054139165e+00 3.50 -1.360177398e+00 -3.025889447e+00 -4.003480019e+00 3.52 -1.333574974e+00 -2.982280321e+00 -3.952353814e+00 3.54 -1.307337592e+00 -2.938606390e+00 -3.900863626e+00 3.56 -1.281466921e+00 -2.894869499e+00 -3.849101884e+00 3.58 -1.255966006e+00 -2.851074040e+00 -3.797149189e+00 3.60 -1.230834361e+00 -2.807227213e+00 -3.745075327e+00 3.62 -1.206073031e+00 -2.763339287e+00 -3.692940216e+00 3.64 -1.181684330e+00 -2.719423791e+00 -3.640794806e+00 3.66 -1.157665878e+00 -2.675497642e+00 -3.588681925e+00 3.68 -1.134017049e+00 -2.631581238e+00 -3.536637082e+00 3.70 -1.110739493e+00 -2.587698462e+00 -3.484689214e+00 3.72 -1.087830305e+00 -2.543876598e+00 -3.432861399e+00 3.74 -1.065285064e+00 -2.500146161e+00 -3.381171515e+00 3.76 -1.043103321e+00 -2.456540638e+00 -3.329632861e+00 3.78 -1.021285730e+00 -2.413096102e+00 -3.278254736e+00 3.80 -9.998236211e-01 -2.369850712e+00 -3.227042985e+00 3.82 -9.787112132e-01 -2.326844069e+00 -3.176000497e+00 3.84 -9.579472286e-01 -2.284116438e+00 -3.125127669e+00 3.86 -9.375320120e-01 -2.241707805e+00 -3.074422843e+00 3.88 -9.174563639e-01 -2.199656767e+00 -3.023882711e+00 3.90 -8.977050342e-01 -2.157999242e+00 -2.973502663e+00 3.92 -8.782763319e-01 -2.116766979e+00 -2.923277140e+00 3.94 -8.591702547e-01 -2.075985860e+00 -2.873199935e+00 3.96 -8.403880341e-01 -2.035673981e+00 -2.823264469e+00 3.98 -8.219144282e-01 -1.995839491e+00 -2.773464051e+00 4.00 -8.037152148e-01 -1.956478178e+00 -2.723792097e+00 4.02 -7.857950379e-01 -1.917571690e+00 -2.674242329e+00 4.04 -7.681603155e-01 -1.879094810e+00 -2.624808984e+00 4.06 -7.508176059e-01 -1.841024195e+00 -2.575486922e+00 4.08 -7.337734302e-01 -1.803339049e+00 -2.526271806e+00 4.10 -7.169690508e-01 -1.766020836e+00 -2.477160218e+00 4.12 -7.000554292e-01 -1.729053110e+00 -2.428149731e+00 4.14 -6.831752359e-01 -1.692421410e+00 -2.379239006e+00 4.16 -6.665257471e-01 -1.656113224e+00 -2.330427868e+00 4.18 -6.502660485e-01 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