# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al # implementation = 2025--Sharifi-H--Cr-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 Al Al Al Cr Cr Cr 0.02 1.028140289e+05 8.200048867e+03 6.540873203e+02 0.04 4.400192354e+04 3.615093586e+03 2.974270961e+02 0.06 2.553665024e+04 2.150968855e+03 1.817366538e+02 0.08 1.685684394e+04 1.451163925e+03 1.255085055e+02 0.10 1.196920789e+04 1.050974036e+03 9.282445045e+01 0.12 8.910587048e+03 7.969665067e+02 7.175739755e+01 0.14 6.858160167e+03 6.242430482e+02 5.722441042e+01 0.16 5.410802380e+03 5.008738466e+02 4.670291143e+01 0.18 4.351605415e+03 4.094456364e+02 3.880451606e+01 0.20 3.553960781e+03 3.397184205e+02 3.270530857e+01 0.22 2.939466088e+03 2.853104657e+02 2.788735627e+01 0.24 2.457234689e+03 2.420567376e+02 2.400993348e+01 0.26 2.072950668e+03 2.071343696e+02 2.084044988e+01 0.28 1.762727048e+03 1.785688338e+02 1.821516468e+01 0.30 1.509490653e+03 1.549417593e+02 1.601577310e+01 0.32 1.300762017e+03 1.352107840e+02 1.415486872e+01 0.34 1.127243071e+03 1.185946205e+02 1.256660780e+01 0.36 9.818915000e+02 1.044975804e+02 1.120054293e+01 0.38 8.592966724e+02 9.245862238e+01 1.001743918e+01 0.40 7.552492328e+02 8.211617752e+01 8.986373767e+00 0.42 6.664381665e+02 7.318337218e+01 8.082685975e+00 0.44 5.902332895e+02 6.543021811e+01 7.286499636e+00 0.46 5.245267649e+02 5.867061687e+01 6.581642675e+00 0.48 4.676158915e+02 5.275272922e+01 5.954845050e+00 0.50 4.181151742e+02 4.755173052e+01 5.395134479e+00 0.52 3.748897255e+02 4.296430473e+01 4.893376521e+00 0.54 3.370042203e+02 3.890440640e+01 4.441920000e+00 0.56 3.036833835e+02 3.529996359e+01 4.034320609e+00 0.58 2.742811966e+02 3.209029364e+01 3.665123775e+00 0.60 2.482566582e+02 2.922405590e+01 3.329692099e+00 0.62 2.251545792e+02 2.665761808e+01 3.024067164e+00 0.64 2.045902836e+02 2.435374507e+01 2.744858108e+00 0.66 1.862373133e+02 2.228053650e+01 2.489150853e+00 0.68 1.698175110e+02 2.041056257e+01 2.254433789e+00 0.70 1.550929773e+02 1.872015694e+01 2.038536539e+00 0.72 1.418595005e+02 1.718883374e+01 1.839579037e+00 0.74 1.299411797e+02 1.579880606e+01 1.655929091e+00 0.76 1.191859969e+02 1.453458561e+01 1.486166743e+00 0.78 1.094621533e+02 1.338256160e+01 1.329054155e+00 0.80 1.006550318e+02 1.228232248e+01 1.183510127e+00 0.82 9.266466413e+01 1.110424424e+01 1.048588357e+00 0.84 8.540361118e+01 9.891264337e+00 9.234588482e-01 0.86 7.879518652e+01 8.685169431e+00 8.073919681e-01 0.88 7.277195764e+01 7.516558469e+00 6.997446877e-01 0.90 6.727448037e+01 6.407034532e+00 5.999487002e-01 0.92 6.225022684e+01 5.371031318e+00 5.075001336e-01 0.94 5.765267227e+01 4.417331670e+00 4.219505962e-01 0.96 5.344048899e+01 3.550321748e+00 3.428993955e-01 0.98 4.956436999e+01 2.771023154e+00 2.699867544e-01 1.00 4.596041709e+01 2.077937483e+00 2.028878801e-01 1.02 4.261633517e+01 1.467731788e+00 1.413077949e-01 1.04 3.952021508e+01 9.357914700e-01 8.497681174e-02 1.06 3.665791631e+01 4.766616587e-01 3.603504935e-02 1.08 3.401414415e+01 8.439561777e-02 8.954065071e-02 1.10 3.157322160e+01 -2.471737450e-01 2.495766069e-01 1.12 2.931962957e+01 -5.242261419e-01 4.637947808e-01 1.14 2.723837337e+01 -7.527983105e-01 6.957144645e-01 1.16 2.531521915e+01 -9.386710499e-01 9.206616895e-01 1.18 2.353683447e+01 -1.087290673e+00 1.122801048e+00 1.20 2.189085907e+01 -1.203717988e+00 1.292822975e+00 1.22 2.036592532e+01 -1.292599228e+00 1.426151944e+00 1.24 1.895164386e+01 -1.358153945e+00 1.521570680e+00 1.26 1.763856548e+01 -1.404176042e+00 1.580170272e+00 1.28 1.641812772e+01 -1.434044691e+00 1.604552585e+00 1.30 1.528259287e+01 -1.450742309e+00 1.598235746e+00 1.32 1.422498140e+01 -1.456877611e+00 1.565216795e+00 1.34 1.323900452e+01 -1.454711890e+00 1.509656407e+00 1.36 1.231899820e+01 -1.446187085e+00 1.435657341e+00 1.38 1.145985982e+01 -1.432954708e+00 1.347114597e+00 1.40 1.065698888e+01 -1.416404616e+00 1.247619742e+00 1.42 9.906232158e+00 -1.397693073e+00 1.140404641e+00 1.44 9.203833482e+00 -1.377769675e+00 1.028310808e+00 1.46 8.546388034e+00 -1.357402717e+00 9.137902971e-01 1.48 7.930801617e+00 -1.337202849e+00 7.989196848e-01 1.50 7.354254837e+00 -1.317644851e+00 6.854210409e-01 1.52 6.814171068e+00 -1.299087490e+00 5.746890450e-01 1.54 6.308188170e+00 -1.281791509e+00 4.678216929e-01 1.56 5.834133729e+00 -1.265935724e+00 3.656524822e-01 1.58 5.390003498e+00 -1.251631324e+00 2.687826353e-01 1.60 4.973942613e+00 -1.238934477e+00 1.776124476e-01 1.62 4.584229366e+00 -1.227857345e+00 9.237096793e-02 1.64 4.219261192e+00 -1.218377615e+00 1.314551209e-02 1.66 3.877542563e+00 -1.210446697e+00 -6.008779955e-02 1.68 3.557674605e+00 -1.203996687e+00 -1.274486061e-01 1.70 3.258346158e+00 -1.198946230e+00 -1.891338778e-01 1.72 2.978326078e+00 -1.195205403e+00 -2.453993303e-01 1.74 2.716456633e+00 -1.192679722e+00 -2.965431204e-01 1.76 2.471647785e+00 -1.191273382e+00 -3.428916752e-01 1.78 2.242872253e+00 -1.190891835e+00 -3.847875424e-01 1.80 2.029161228e+00 -1.191443781e+00 -4.225791055e-01 1.82 1.829600616e+00 -1.192842670e+00 -4.566120088e-01 1.84 1.643327737e+00 -1.195007774e+00 -4.872221490e-01 1.86 1.469528406e+00 -1.197864903e+00 -5.147300807e-01 1.88 1.307434306e+00 -1.201346821e+00 -5.394368620e-01 1.90 1.156320630e+00 -1.205393413e+00 -5.616255060e-01 1.92 1.015503926e+00 -1.209951637e+00 -5.815580806e-01 1.94 8.843401035e-01 -1.214975303e+00 -5.994682287e-01 1.96 7.622226007e-01 -1.220424712e+00 -6.155606982e-01 1.98 6.485806461e-01 -1.226266161e+00 -6.300118584e-01 2.00 5.428776241e-01 -1.232471338e+00 -6.429707218e-01 2.02 4.446095233e-01 -1.239016694e+00 -6.545603692e-01 2.04 3.533039128e-01 -1.245883786e+00 -6.648803042e-01 2.06 2.685218271e-01 -1.253059612e+00 -6.740121939e-01 2.08 1.898535494e-01 -1.260535777e+00 -6.820245590e-01 2.10 1.169150015e-01 -1.268307315e+00 -6.889752681e-01 2.12 4.934630950e-02 -1.276371216e+00 -6.949137513e-01 2.14 -1.319002562e-02 -1.284724714e+00 -6.998830095e-01 2.16 -7.101185140e-02 -1.293363293e+00 -7.039213940e-01 2.18 -1.244218035e-01 -1.302278342e+00 -7.070626140e-01 2.20 -1.737147306e-01 -1.311454432e+00 -7.093324765e-01 2.22 -2.191897577e-01 -1.320866163e+00 -7.107559744e-01 2.24 -2.611688387e-01 -1.330474600e+00 -7.113598625e-01 2.26 -3.000240883e-01 -1.340223340e+00 -7.111729050e-01 2.28 -3.362155781e-01 -1.350034349e+00 -7.102259366e-01 2.30 -3.703348244e-01 -1.359803815e+00 -7.085517642e-01 2.32 -4.031510392e-01 -1.369398395e+00 -7.061849388e-01 2.34 -4.356546636e-01 -1.378652406e+00 -7.031614307e-01 2.36 -4.690888690e-01 -1.387366650e+00 -6.995182407e-01 2.38 -5.049574059e-01 -1.395309682e+00 -6.952929821e-01 2.40 -5.449960100e-01 -1.402222305e+00 -6.905234599e-01 2.42 -5.910951556e-01 -1.407825949e+00 -6.852472729e-01 2.44 -6.451651469e-01 -1.411835182e+00 -6.795014575e-01 2.46 -7.089415580e-01 -1.413974029e+00 -6.733221834e-01 2.48 -7.837410685e-01 -1.413995031e+00 -6.667445099e-01 2.50 -8.701949729e-01 -1.411699176e+00 -6.598022274e-01 2.52 -9.680076265e-01 -1.406954198e+00 -6.525305275e-01 2.54 -1.075802970e+00 -1.399708440e+00 -6.449677869e-01 2.56 -1.191123260e+00 -1.389997696e+00 -6.371499223e-01 2.58 -1.310619978e+00 -1.377943342e+00 -6.291098966e-01 2.60 -1.430426631e+00 -1.363741512e+00 -6.208779224e-01 2.62 -1.546642136e+00 -1.347644827e+00 -6.124816643e-01 2.64 -1.655810356e+00 -1.329940169e+00 -6.039464355e-01 2.66 -1.755281107e+00 -1.310924785e+00 -5.952953852e-01 2.68 -1.843382926e+00 -1.290884519e+00 -5.865496741e-01 2.70 -1.919404313e+00 -1.270077858e+00 -5.777286385e-01 2.72 -1.983434617e+00 -1.248726317e+00 -5.688499423e-01 2.74 -2.036138115e+00 -1.227010932e+00 -5.599297156e-01 2.76 -2.078526167e+00 -1.205073731e+00 -5.509826833e-01 2.78 -2.111767710e+00 -1.183022510e+00 -5.420222821e-01 2.80 -2.137053077e+00 -1.160937271e+00 -5.330607676e-01 2.82 -2.155508765e+00 -1.138876902e+00 -5.241093128e-01 2.84 -2.168152433e+00 -1.116885162e+00 -5.151780975e-01 2.86 -2.175875743e+00 -1.094995470e+00 -5.062763906e-01 2.88 -2.179447740e+00 -1.073234387e+00 -4.974126251e-01 2.90 -2.179543453e+00 -1.051623949e+00 -4.885944668e-01 2.92 -2.176740408e+00 -1.030183092e+00 -4.798288771e-01 2.94 -2.171522390e+00 -1.008928481e+00 -4.711221704e-01 2.96 -2.164293733e+00 -9.878749564e-01 -4.624800668e-01 2.98 -2.155392202e+00 -9.670357749e-01 -4.539077402e-01 3.00 -2.145100131e+00 -9.464227586e-01 -4.454098621e-01 3.02 -2.133653856e+00 -9.260463962e-01 -4.369906423e-01 3.04 -2.121251587e+00 -9.059159356e-01 -4.286538655e-01 3.06 -2.108059915e+00 -8.860394751e-01 -4.204029250e-01 3.08 -2.094219172e+00 -8.664240570e-01 -4.122408540e-01 3.10 -2.079847840e+00 -8.470757637e-01 -4.041703538e-01 3.12 -2.065046162e+00 -8.279998122e-01 -3.961938197e-01 3.14 -2.049899111e+00 -8.092006446e-01 -3.883133648e-01 3.16 -2.034478842e+00 -7.906820106e-01 -3.805308422e-01 3.18 -2.018846701e+00 -7.724470405e-01 -3.728478646e-01 3.20 -2.003054900e+00 -7.544983069e-01 -3.652658231e-01 3.22 -1.987147899e+00 -7.368378748e-01 -3.577859038e-01 3.24 -1.971163563e+00 -7.194673415e-01 -3.504091037e-01 3.26 -1.955134121e+00 -7.023878670e-01 -3.431362447e-01 3.28 -1.939086977e+00 -6.856001979e-01 -3.359679868e-01 3.30 -1.923045393e+00 -6.691046859e-01 -3.289048402e-01 3.32 -1.907029056e+00 -6.529013042e-01 -3.219471767e-01 3.34 -1.891054576e+00 -6.369896621e-01 -3.150952396e-01 3.36 -1.875135889e+00 -6.213690206e-01 -3.083491535e-01 3.38 -1.859284621e+00 -6.060383084e-01 -3.017089329e-01 3.40 -1.843510387e+00 -5.909961401e-01 -2.951744903e-01 3.42 -1.827821056e+00 -5.762408359e-01 -2.887456438e-01 3.44 -1.812222976e+00 -5.617704428e-01 -2.824221239e-01 3.46 -1.796721169e+00 -5.475827563e-01 -2.762035800e-01 3.48 -1.781319509e+00 -5.336753439e-01 -2.700895865e-01 3.50 -1.766020865e+00 -5.200455671e-01 -2.640796482e-01 3.52 -1.750827241e+00 -5.066906042e-01 -2.581732051e-01 3.54 -1.735739887e+00 -4.936074714e-01 -2.523696381e-01 3.56 -1.720759406e+00 -4.807930432e-01 -2.466682725e-01 3.58 -1.705885848e+00 -4.682440710e-01 -2.410683828e-01 3.60 -1.691118786e+00 -4.559572001e-01 -2.355691962e-01 3.62 -1.676457397e+00 -4.439289854e-01 -2.301698966e-01 3.64 -1.661900524e+00 -4.321559053e-01 -2.248696276e-01 3.66 -1.647446737e+00 -4.206343741e-01 -2.196674961e-01 3.68 -1.633094382e+00 -4.093607531e-01 -2.145625748e-01 3.70 -1.618841634e+00 -3.983313604e-01 -2.095539057e-01 3.72 -1.604686536e+00 -3.875424799e-01 -2.046405019e-01 3.74 -1.590627036e+00 -3.769903686e-01 -1.998213507e-01 3.76 -1.576661023e+00 -3.666712640e-01 -1.950954157e-01 3.78 -1.562786356e+00 -3.565813904e-01 -1.904616390e-01 3.80 -1.549000886e+00 -3.467169643e-01 -1.859189432e-01 3.82 -1.535302485e+00 -3.370742003e-01 -1.814662337e-01 3.84 -1.521689059e+00 -3.276493149e-01 -1.771024001e-01 3.86 -1.508158570e+00 -3.184385320e-01 -1.728263181e-01 3.88 -1.494709044e+00 -3.094380860e-01 -1.686368514e-01 3.90 -1.481338589e+00 -3.006442262e-01 -1.645328529e-01 3.92 -1.468045399e+00 -2.920532202e-01 -1.605131664e-01 3.94 -1.454827763e+00 -2.836613569e-01 -1.565766279e-01 3.96 -1.441684071e+00 -2.754649495e-01 -1.527220669e-01 3.98 -1.428612817e+00 -2.674603386e-01 -1.489483078e-01 4.00 -1.415612602e+00 -2.596438942e-01 -1.452541712e-01 4.02 -1.402682136e+00 -2.520120184e-01 -1.416384744e-01 4.04 -1.389820234e+00 -2.445611474e-01 -1.381000333e-01 4.06 -1.377025822e+00 -2.372877534e-01 -1.346376629e-01 4.08 -1.364297928e+00 -2.301883461e-01 -1.312501784e-01 4.10 -1.351635686e+00 -2.232594747e-01 -1.279363961e-01 4.12 -1.339038329e+00 -2.164977289e-01 -1.246951342e-01 4.14 -1.326505190e+00 -2.098997405e-01 -1.215252138e-01 4.16 -1.314035691e+00 -2.034621839e-01 -1.184254596e-01 4.18 -1.301629348e+00 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