# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Al # implementation = 2025--Sharifi-H--Ni-Ti-Al--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 2025-07-01 r Ni Ti Ti Ti Ni Ni Al Ni Al Ti Al Al 0.02 1.755889355e+04 6.954133520e+02 4.627988409e+05 2.180539151e+05 8.205602174e+03 1.028140289e+05 0.04 7.730343560e+03 3.373286853e+02 1.934542832e+05 9.218002921e+04 3.620341894e+03 4.400192354e+04 0.06 4.609263256e+03 2.202533478e+02 1.101353242e+05 5.295346302e+04 2.155921370e+03 2.553665024e+04 0.08 3.124598520e+03 1.626789209e+02 7.150221648e+04 3.464310948e+04 1.455829595e+03 1.685684394e+04 0.10 2.278483070e+03 1.286863023e+02 5.001136161e+04 2.439722132e+04 1.055361569e+03 1.196920789e+04 0.12 1.742500055e+03 1.063475260e+02 3.671185755e+04 1.802244446e+04 8.010843850e+02 8.910587048e+03 0.14 1.378264378e+03 9.057880543e+01 2.788203775e+04 1.376831686e+04 6.280995444e+02 6.858160167e+03 0.16 1.117958952e+03 7.885673538e+01 2.172048195e+04 1.078464320e+04 5.044770353e+02 5.410802380e+03 0.18 9.247365684e+02 6.979212447e+01 1.725883939e+04 8.613121938e+03 4.128034068e+02 4.351605415e+03 0.20 7.770000151e+02 6.256026894e+01 1.393465691e+04 6.986938923e+03 3.428384880e+02 3.553960781e+03 0.22 6.613265741e+02 5.664246515e+01 1.140112974e+04 5.741236603e+03 2.882003824e+02 2.939466088e+03 0.24 5.689755195e+02 5.169723187e+01 9.434101450e+03 4.769236383e+03 2.447239014e+02 2.457234689e+03 0.26 4.940334956e+02 4.749123708e+01 7.883078369e+03 3.999083741e+03 2.095860330e+02 2.072950668e+03 0.28 4.323704098e+02 4.386001067e+01 6.643823836e+03 3.380878118e+03 1.808121109e+02 1.762727048e+03 0.30 3.810233024e+02 4.068452969e+01 5.642257180e+03 2.879047599e+03 1.569836326e+02 1.509490653e+03 0.32 3.378172894e+02 3.787667941e+01 4.824576857e+03 2.467669486e+03 1.370581095e+02 1.300762017e+03 0.34 3.011241328e+02 3.536991671e+01 4.150981824e+03 2.127494703e+03 1.202541327e+02 1.127243071e+03 0.36 2.697038848e+02 3.311310267e+01 3.591559458e+03 1.843998150e+03 1.059758958e+02 9.818915000e+02 0.38 2.425980712e+02 3.106631805e+01 3.123516198e+03 1.606064736e+03 9.376224179e+01 8.592966724e+02 0.40 2.190559873e+02 2.919796226e+01 2.729270784e+03 1.405083694e+03 8.325148881e+01 7.552492328e+02 0.42 1.984827933e+02 2.748270276e+01 2.395115433e+03 1.234311691e+03 7.415665115e+01 6.664381665e+02 0.44 1.804022147e+02 2.589999717e+01 2.110257711e+03 1.088416126e+03 6.624762916e+01 5.902332895e+02 0.46 1.644293306e+02 2.443301251e+01 1.866125251e+03 9.631429231e+02 5.933821299e+01 5.245267649e+02 0.48 1.502504153e+02 2.306782304e+01 1.655854062e+03 8.550713517e+02 5.327645137e+01 4.676158915e+02 0.50 1.376077819e+02 2.179280593e+01 1.473906825e+03 7.614305532e+02 4.793740652e+01 4.181151742e+02 0.52 1.262882726e+02 2.059818143e+01 1.315785606e+03 6.799609758e+02 4.321764776e+01 3.748897255e+02 0.54 1.161144078e+02 1.947565845e+01 1.177813160e+03 6.088085015e+02 3.903101313e+01 3.370042203e+02 0.56 1.069375100e+02 1.841815845e+01 1.056964878e+03 5.464427766e+02 3.530531195e+01 3.036833835e+02 0.58 9.863232328e+01 1.741959864e+01 9.507388162e+02 4.915937954e+02 3.197974050e+01 2.742811966e+02 0.60 9.109275739e+01 1.647471982e+01 8.570541847e+02 4.432021711e+02 2.900258879e+01 2.482566582e+02 0.62 8.422850057e+01 1.557894875e+01 7.741715794e+02 4.003798939e+02 2.676126568e+01 2.251545792e+02 0.64 7.796230617e+01 1.472828717e+01 7.006299394e+02 3.623791941e+02 2.635936593e+01 2.045902836e+02 0.66 7.222780021e+01 1.391922168e+01 6.351963020e+02 3.285676223e+02 2.727672714e+01 1.862373133e+02 0.68 6.696770284e+01 1.314865000e+01 5.768256025e+02 2.984080339e+02 2.901383965e+01 1.698175110e+02 0.70 6.213237706e+01 1.241382040e+01 5.246283262e+02 2.714424199e+02 3.119747886e+01 1.550929773e+02 0.72 5.767863599e+01 1.171228147e+01 4.778442944e+02 2.472787549e+02 3.355331262e+01 1.418595005e+02 0.74 5.356876047e+01 1.104184029e+01 4.358213702e+02 2.255802750e+02 3.588413459e+01 1.299411797e+02 0.76 4.976972277e+01 1.040052748e+01 3.979980540e+02 2.060566844e+02 3.805257043e+01 1.191859969e+02 0.78 4.650861517e+01 9.786567785e+00 3.638891798e+02 1.884569047e+02 3.996734029e+01 1.094621533e+02 0.80 4.707442179e+01 9.198355166e+00 3.330741409e+02 1.725630888e+02 4.157237523e+01 1.006550318e+02 0.82 5.093200490e+01 8.634431727e+00 3.051871291e+02 1.581860271e+02 4.283819411e+01 9.266466413e+01 0.84 5.653282195e+01 8.093469684e+00 2.799090185e+02 1.448717096e+02 4.375509578e+01 8.540361118e+01 0.86 6.278349421e+01 7.574255981e+00 2.569606004e+02 1.320151506e+02 4.432780591e+01 7.879518652e+01 0.88 6.893501043e+01 7.075679039e+00 2.360969052e+02 1.198039778e+02 4.457128065e+01 7.277195764e+01 0.90 7.449743998e+01 6.596717331e+00 2.171024320e+02 1.083697621e+02 4.450744165e+01 6.727448037e+01 0.92 7.917342608e+01 6.136429518e+00 1.997871246e+02 9.777889404e+01 4.416265304e+01 6.225022684e+01 0.94 8.280651033e+01 5.693945848e+00 1.839829582e+02 8.805171644e+01 4.356578985e+01 5.765267227e+01 0.96 8.534127555e+01 5.268460691e+00 1.695410437e+02 7.917681962e+01 4.274677884e+01 5.344048899e+01 0.98 8.679277487e+01 4.859226001e+00 1.563291582e+02 7.112166112e+01 4.173551320e+01 4.956436999e+01 1.00 8.722328493e+01 4.465545585e+00 1.442296309e+02 6.384038378e+01 4.056106344e+01 4.596041709e+01 1.02 8.672482864e+01 4.086770074e+00 1.331250128e+02 5.727950189e+01 3.925112122e+01 4.261633517e+01 1.04 8.540619166e+01 3.722292535e+00 1.227064231e+02 5.138198046e+01 3.783162517e+01 3.952021508e+01 1.06 8.338344970e+01 3.375393588e+00 1.128558849e+02 4.609010119e+01 3.632652849e+01 3.665791631e+01 1.08 8.077320952e+01 3.125213582e+00 1.035530988e+02 4.134742215e+01 3.475767447e+01 3.401414415e+01 1.10 7.768793475e+01 2.975852798e+00 9.478192872e+01 3.710006444e+01 3.314475495e+01 3.157322160e+01 1.12 7.423286271e+01 2.895310629e+00 8.652852875e+01 3.329750343e+01 3.150533018e+01 2.931962957e+01 1.14 7.050411603e+01 2.858122200e+00 7.878000427e+01 2.989300172e+01 2.985489307e+01 2.723837337e+01 1.16 6.658770721e+01 2.844248542e+00 7.152347279e+01 2.684378437e+01 2.820696575e+01 2.531521915e+01 1.18 6.255919114e+01 2.838204793e+00 6.474544683e+01 2.411103580e+01 2.657321700e+01 2.353683447e+01 1.20 5.848378049e+01 2.828304691e+00 5.843146989e+01 2.165977552e+01 2.496359292e+01 2.189085907e+01 1.22 5.441678257e+01 2.806007567e+00 5.256594699e+01 1.945865485e+01 2.338645493e+01 2.036592532e+01 1.24 5.040424294e+01 2.765357191e+00 4.713211923e+01 1.747970796e+01 2.184871963e+01 1.895164386e+01 1.26 4.648371660e+01 2.702500241e+00 4.211214161e+01 1.569807859e+01 2.035599745e+01 1.763856548e+01 1.28 4.268510373e+01 2.615275187e+00 3.748723073e+01 1.409173906e+01 1.891272748e+01 1.641812772e+01 1.30 3.903150240e+01 2.502863215e+00 3.323785540e+01 1.264121349e+01 1.752230615e+01 1.528259287e+01 1.32 3.554004934e+01 2.365492715e+00 2.934394994e+01 1.132931143e+01 1.618720901e+01 1.422498140e+01 1.34 3.222272372e+01 2.204190950e+00 2.578513409e+01 1.014087775e+01 1.490910450e+01 1.323900452e+01 1.36 2.908709947e+01 2.020576632e+00 2.254092813e+01 9.062561330e+00 1.368895923e+01 1.231899820e+01 1.38 2.613703885e+01 1.816687721e+00 1.959095496e+01 8.082602913e+00 1.252713489e+01 1.145985982e+01 1.40 2.337332075e+01 1.594839920e+00 1.691512357e+01 7.190643399e+00 1.142347653e+01 1.065698888e+01 1.42 2.079420341e+01 1.357511381e+00 1.449379077e+01 6.377551369e+00 1.037739251e+01 9.906232158e+00 1.44 1.839592295e+01 1.107249919e+00 1.230789933e+01 5.635268788e+00 9.387926603e+00 9.203833482e+00 1.46 1.617312925e+01 8.465994421e-01 1.033909233e+01 4.956673608e+00 8.453821938e+00 8.546388034e+00 1.48 1.411926394e+01 5.780426412e-01 8.569804248e+00 4.335458425e+00 7.573578361e+00 7.930801617e+00 1.50 1.222688434e+01 3.039574459e-01 6.983329915e+00 3.766024066e+00 6.745503667e+00 7.354254837e+00 1.52 1.048793828e+01 2.658497404e-02 5.563873368e+00 3.243385523e+00 5.967758282e+00 6.814171068e+00 1.54 8.893994681e+00 -2.519929042e-01 4.296578166e+00 2.763089309e+00 5.238394190e+00 6.308188170e+00 1.56 7.436434523e+00 -5.298680809e-01 3.167541537e+00 2.321141379e+00 4.555388645e+00 5.834133729e+00 1.58 6.106606898e+00 -8.053142882e-01 2.163814621e+00 1.913944631e+00 3.916673218e+00 5.390003498e+00 1.60 4.895954590e+00 -1.076789893e+00 1.273390540e+00 1.538244990e+00 3.320158636e+00 4.973942613e+00 1.62 3.796113122e+00 -1.342936558e+00 4.851827098e-01 1.191085576e+00 2.763755827e+00 4.584229366e+00 1.64 2.798987114e+00 -1.602574650e+00 -2.110048446e-01 8.697682599e-01 2.245393585e+00 4.219261192e+00 1.66 1.896807179e+00 -1.854696122e+00 -8.245136511e-01 5.718220805e-01 1.763033225e+00 3.877542563e+00 1.68 1.082170545e+00 -2.098455587e+00 -1.363871482e+00 2.949781782e-01 1.314680576e+00 3.557674605e+00 1.70 3.480680021e-01 -2.333160086e+00 -1.836836508e+00 3.715070887e-02 8.983956346e-01 3.258346158e+00 1.72 -3.121004867e-01 -2.558257986e+00 -2.250443662e+00 -2.035766768e-01 5.123001522e-01 2.978326078e+00 1.74 -9.045192695e-01 -2.773327430e+00 -2.611051967e+00 -4.289592364e-01 1.545834500e-01 2.716456633e+00 1.76 -1.434957983e+00 -2.978064589e+00 -2.924392267e+00 -6.405950737e-01 -1.764933285e-01 2.471647785e+00 1.78 -1.908778585e+00 -3.172271981e+00 -3.195614473e+00 -8.399266183e-01 -4.825942985e-01 2.242872253e+00 1.80 -2.330947260e+00 -3.355847063e+00 -3.429333743e+00 -1.028241699e+00 -7.653070413e-01 2.029161228e+00 1.82 -2.706048276e+00 -3.528771197e+00 -3.629675025e+00 -1.206663056e+00 -1.026141801e+00 1.829600616e+00 1.84 -3.038300886e+00 -3.691099157e+00 -3.800315739e+00 -1.376141184e+00 -1.266531483e+00 1.643327737e+00 1.86 -3.331578229e+00 -3.842949221e+00 -3.944526367e+00 -1.537449723e+00 -1.487832325e+00 1.469528406e+00 1.88 -3.589427353e+00 -3.984493896e+00 -4.065208808e+00 -1.691183022e+00 -1.691325149e+00 1.307434306e+00 1.90 -3.815091359e+00 -4.115951344e+00 -4.164932226e+00 -1.837757467e+00 -1.878217043e+00 1.156320630e+00 1.92 -4.011535071e+00 -4.237577491e+00 -4.245966471e+00 -1.977418093e+00 -2.049643418e+00 1.015503926e+00 1.94 -4.181468702e+00 -4.349658822e+00 -4.310313064e+00 -2.110252735e+00 -2.206670349e+00 8.843401035e-01 1.96 -4.327369046e+00 -4.452505875e+00 -4.359733686e+00 -2.236222053e+00 -2.350297119e+00 7.622226007e-01 1.98 -4.451498955e+00 -4.546447386e+00 -4.395776385e+00 -2.355193947e+00 -2.481458925e+00 6.485806461e-01 2.00 -4.555925192e+00 -4.631825067e+00 -4.419799502e+00 -2.466974471e+00 -2.601029697e+00 5.428776241e-01 2.02 -4.642534778e+00 -4.708988997e+00 -4.432996272e+00 -2.571341759e+00 -2.709825131e+00 4.446095233e-01 2.04 -4.713050038e+00 -4.778293569e+00 -4.436437131e+00 -2.668080239e+00 -2.808605883e+00 3.533039128e-01 2.06 -4.769042370e+00 -4.840093977e+00 -4.431100446e+00 -2.757009002e+00 -2.898077977e+00 2.685218271e-01 2.08 -4.811944176e+00 -4.894743163e+00 -4.417881444e+00 -2.838011542e+00 -2.978897686e+00 1.898535494e-01 2.10 -4.843055710e+00 -4.942589068e+00 -4.397599060e+00 -2.911056607e+00 -3.051667451e+00 1.169150015e-01 2.12 -4.863559890e+00 -4.983972621e+00 -4.371002213e+00 -2.976206953e+00 -3.116947015e+00 4.934630950e-02 2.14 -4.874535087e+00 -5.019226057e+00 -4.338775575e+00 -3.033618829e+00 -3.175262050e+00 -1.319002562e-02 2.16 -4.876963887e+00 -5.048671458e+00 -4.301544884e+00 -3.083533529e+00 -3.227106175e+00 -7.101185140e-02 2.18 -4.871741108e+00 -5.072619601e+00 -4.259881798e+00 -3.126263237e+00 -3.272942815e+00 -1.244218035e-01 2.20 -4.859681169e+00 -5.091369074e+00 -4.214308381e+00 -3.162173726e+00 -3.313206942e+00 -1.737147306e-01 2.22 -4.841524868e+00 -5.105205634e+00 -4.165301200e+00 -3.191666326e+00 -3.348306720e+00 -2.191897577e-01 2.24 -4.817945591e+00 -5.114401778e+00 -4.113295100e+00 -3.215161120e+00 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