# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Al # implementation = 2025--Sharifi-H--Cr-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 Cr Cr Ti Ti Al Al Al Ti Cr Ti Al Cr 0.02 6.540873203e+02 6.954133520e+02 1.028140289e+05 8.205602174e+03 2.417615167e+03 8.200048867e+03 0.04 2.974270961e+02 3.373286853e+02 4.400192354e+04 3.620341894e+03 1.956583763e+03 3.615093586e+03 0.06 1.817366538e+02 2.202533478e+02 2.553665024e+04 2.155921370e+03 1.742489161e+03 2.150968855e+03 0.08 1.255085055e+02 1.626789209e+02 1.685684394e+04 1.455829595e+03 1.593490992e+03 1.451163925e+03 0.10 9.282445045e+01 1.286863023e+02 1.196920789e+04 1.055361569e+03 1.473356432e+03 1.050974036e+03 0.12 7.175739755e+01 1.063475260e+02 8.910587048e+03 8.010843850e+02 1.369861028e+03 7.969665067e+02 0.14 5.722441042e+01 9.057880543e+01 6.858160167e+03 6.280995444e+02 1.277640817e+03 6.242430482e+02 0.16 4.670291143e+01 7.885673538e+01 5.410802380e+03 5.044770353e+02 1.193907638e+03 5.008738466e+02 0.18 3.880451606e+01 6.979212447e+01 4.351605415e+03 4.128034068e+02 1.117022131e+03 4.094456364e+02 0.20 3.270530857e+01 6.256026894e+01 3.553960781e+03 3.428384880e+02 1.045923220e+03 3.397184205e+02 0.22 2.788735627e+01 5.664246515e+01 2.939466088e+03 2.882003824e+02 9.798688751e+02 2.853104657e+02 0.24 2.400993348e+01 5.169723187e+01 2.457234689e+03 2.447239014e+02 9.183066274e+02 2.420567376e+02 0.26 2.084044988e+01 4.749123708e+01 2.072950668e+03 2.095860330e+02 8.608038250e+02 2.071343696e+02 0.28 1.821516468e+01 4.386001067e+01 1.762727048e+03 1.808121109e+02 8.070077107e+02 1.785688338e+02 0.30 1.601577310e+01 4.068452969e+01 1.509490653e+03 1.569836326e+02 7.566214065e+02 1.549417593e+02 0.32 1.415486872e+01 3.787667941e+01 1.300762017e+03 1.370581095e+02 7.093888067e+02 1.352107840e+02 0.34 1.256660780e+01 3.536991671e+01 1.127243071e+03 1.202541327e+02 6.650847035e+02 1.185946205e+02 0.36 1.120054293e+01 3.311310267e+01 9.818915000e+02 1.059758958e+02 6.235081108e+02 1.044975804e+02 0.38 1.001743918e+01 3.106631805e+01 8.592966724e+02 9.376224179e+01 5.844775978e+02 9.245862238e+01 0.40 8.986373767e+00 2.919796226e+01 7.552492328e+02 8.325148881e+01 5.478279330e+02 8.211617752e+01 0.42 8.082685975e+00 2.748270276e+01 6.664381665e+02 7.415665115e+01 5.134076024e+02 7.318337218e+01 0.44 7.286499636e+00 2.589999717e+01 5.902332895e+02 6.624762916e+01 4.810769240e+02 6.543021811e+01 0.46 6.581642675e+00 2.443301251e+01 5.245267649e+02 5.933821299e+01 4.507065812e+02 5.867061687e+01 0.48 5.954845050e+00 2.306782304e+01 4.676158915e+02 5.327645137e+01 4.221764559e+02 5.275272922e+01 0.50 5.395134479e+00 2.179280593e+01 4.181151742e+02 4.793740652e+01 3.953746787e+02 4.755173052e+01 0.52 4.893376521e+00 2.059818143e+01 3.748897255e+02 4.321764776e+01 3.701968429e+02 4.296430473e+01 0.54 4.441920000e+00 1.947565845e+01 3.370042203e+02 3.903101313e+01 3.465453411e+02 3.890440640e+01 0.56 4.034320609e+00 1.841815845e+01 3.036833835e+02 3.530531195e+01 3.243287970e+02 3.529996359e+01 0.58 3.665123775e+00 1.741959864e+01 2.742811966e+02 3.197974050e+01 3.034615723e+02 3.209029364e+01 0.60 3.329692099e+00 1.647471982e+01 2.482566582e+02 2.900258879e+01 2.838633329e+02 2.922405590e+01 0.62 3.024067164e+00 1.557894875e+01 2.251545792e+02 2.676126568e+01 2.654586646e+02 2.665761808e+01 0.64 2.744858108e+00 1.472828717e+01 2.045902836e+02 2.635936593e+01 2.481767283e+02 2.435374507e+01 0.66 2.489150853e+00 1.391922168e+01 1.862373133e+02 2.727672714e+01 2.319509485e+02 2.228053650e+01 0.68 2.254433789e+00 1.314865000e+01 1.698175110e+02 2.901383965e+01 2.167187309e+02 2.041056257e+01 0.70 2.038536539e+00 1.241382040e+01 1.550929773e+02 3.119747886e+01 2.024212039e+02 1.872015694e+01 0.72 1.839579037e+00 1.171228147e+01 1.418595005e+02 3.355331262e+01 1.890029819e+02 1.718883374e+01 0.74 1.655929091e+00 1.104184029e+01 1.299411797e+02 3.588413459e+01 1.764119463e+02 1.579880606e+01 0.76 1.486166743e+00 1.040052748e+01 1.191859969e+02 3.805257043e+01 1.645990437e+02 1.453458561e+01 0.78 1.329054155e+00 9.786567785e+00 1.094621533e+02 3.996734029e+01 1.535180984e+02 1.338256160e+01 0.80 1.183510127e+00 9.198355166e+00 1.006550318e+02 4.157237523e+01 1.431256384e+02 1.228232248e+01 0.82 1.048588357e+00 8.634431727e+00 9.266466413e+01 4.283819411e+01 1.333807331e+02 1.110424424e+01 0.84 9.234588482e-01 8.093469684e+00 8.540361118e+01 4.375509578e+01 1.242448414e+02 9.891264337e+00 0.86 8.073919681e-01 7.574255981e+00 7.879518652e+01 4.432780591e+01 1.156816709e+02 8.685169431e+00 0.88 6.997446877e-01 7.075679039e+00 7.277195764e+01 4.457128065e+01 1.076570448e+02 7.516558469e+00 0.90 5.999487002e-01 6.596717331e+00 6.727448037e+01 4.450744165e+01 1.001387779e+02 6.407034532e+00 0.92 5.075001336e-01 6.136429518e+00 6.225022684e+01 4.416265304e+01 9.309656049e+01 5.371031318e+00 0.94 4.219505962e-01 5.693945848e+00 5.765267227e+01 4.356578985e+01 8.650184890e+01 4.417331670e+00 0.96 3.428993955e-01 5.268460691e+00 5.344048899e+01 4.274677884e+01 8.032776287e+01 3.550321748e+00 0.98 2.699867544e-01 4.859226001e+00 4.956436999e+01 4.173551320e+01 7.454898915e+01 2.771023154e+00 1.00 2.028878801e-01 4.465545585e+00 4.596041709e+01 4.056106344e+01 6.914171131e+01 2.077937483e+00 1.02 1.413077949e-01 4.086770074e+00 4.261633517e+01 3.925112122e+01 6.417701021e+01 1.467731788e+00 1.04 8.497681174e-02 3.722292535e+00 3.952021508e+01 3.783162517e+01 6.013700376e+01 9.357914700e-01 1.06 3.603504935e-02 3.375393588e+00 3.665791631e+01 3.632652849e+01 5.680175785e+01 4.766616587e-01 1.08 8.954065071e-02 3.125213582e+00 3.401414415e+01 3.475767447e+01 5.391244668e+01 8.439561777e-02 1.10 2.495766069e-01 2.975852798e+00 3.157322160e+01 3.314475495e+01 5.128979991e+01 -2.471737450e-01 1.12 4.637947808e-01 2.895310629e+00 2.931962957e+01 3.150533018e+01 4.881398017e+01 -5.242261419e-01 1.14 6.957144645e-01 2.858122200e+00 2.723837337e+01 2.985489307e+01 4.640881865e+01 -7.527983105e-01 1.16 9.206616895e-01 2.844248542e+00 2.531521915e+01 2.820696575e+01 4.402967726e+01 -9.386710499e-01 1.18 1.122801048e+00 2.838204793e+00 2.353683447e+01 2.657321700e+01 4.165418913e+01 -1.087290673e+00 1.20 1.292822975e+00 2.828304691e+00 2.189085907e+01 2.496359292e+01 3.927525090e+01 -1.203717988e+00 1.22 1.426151944e+00 2.806007567e+00 2.036592532e+01 2.338645493e+01 3.689577852e+01 -1.292599228e+00 1.24 1.521570680e+00 2.765357191e+00 1.895164386e+01 2.184871963e+01 3.452483839e+01 -1.358153945e+00 1.26 1.580170272e+00 2.702500241e+00 1.763856548e+01 2.035599745e+01 3.217483842e+01 -1.404176042e+00 1.28 1.604552585e+00 2.615275187e+00 1.641812772e+01 1.891272748e+01 2.985953565e+01 -1.434044691e+00 1.30 1.598235746e+00 2.502863215e+00 1.528259287e+01 1.752230615e+01 2.759266446e+01 -1.450742309e+00 1.32 1.565216795e+00 2.365492715e+00 1.422498140e+01 1.618720901e+01 2.538703265e+01 -1.456877611e+00 1.34 1.509656407e+00 2.204190950e+00 1.323900452e+01 1.490910450e+01 2.325396610e+01 -1.454711890e+00 1.36 1.435657341e+00 2.020576632e+00 1.231899820e+01 1.368895923e+01 2.120300841e+01 -1.446187085e+00 1.38 1.347114597e+00 1.816687721e+00 1.145985982e+01 1.252713489e+01 1.924180230e+01 -1.432954708e+00 1.40 1.247619742e+00 1.594839920e+00 1.065698888e+01 1.142347653e+01 1.737609845e+01 -1.416404616e+00 1.42 1.140404641e+00 1.357511381e+00 9.906232158e+00 1.037739251e+01 1.560985029e+01 -1.397693073e+00 1.44 1.028310808e+00 1.107249919e+00 9.203833482e+00 9.387926603e+00 1.394536330e+01 -1.377769675e+00 1.46 9.137902971e-01 8.465994421e-01 8.546388034e+00 8.453821938e+00 1.238347436e+01 -1.357402717e+00 1.48 7.989196848e-01 5.780426412e-01 7.930801617e+00 7.573578361e+00 1.092374494e+01 -1.337202849e+00 1.50 6.854210409e-01 3.039574459e-01 7.354254837e+00 6.745503667e+00 9.564655753e+00 -1.317644851e+00 1.52 5.746890450e-01 2.658497404e-02 6.814171068e+00 5.967758282e+00 8.303794984e+00 -1.299087490e+00 1.54 4.678216929e-01 -2.519929042e-01 6.308188170e+00 5.238394190e+00 7.138034407e+00 -1.281791509e+00 1.56 3.656524822e-01 -5.298680809e-01 5.834133729e+00 4.555388645e+00 6.063688751e+00 -1.265935724e+00 1.58 2.687826353e-01 -8.053142882e-01 5.390003498e+00 3.916673218e+00 5.076659643e+00 -1.251631324e+00 1.60 1.776124476e-01 -1.076789893e+00 4.973942613e+00 3.320158636e+00 4.172562444e+00 -1.238934477e+00 1.62 9.237096793e-02 -1.342936558e+00 4.584229366e+00 2.763755827e+00 3.346834546e+00 -1.227857345e+00 1.64 1.314551209e-02 -1.602574650e+00 4.219261192e+00 2.245393585e+00 2.594827163e+00 -1.218377615e+00 1.66 -6.008779955e-02 -1.854696122e+00 3.877542563e+00 1.763033225e+00 1.911881805e+00 -1.210446697e+00 1.68 -1.274486061e-01 -2.098455587e+00 3.557674605e+00 1.314680576e+00 1.293392727e+00 -1.203996687e+00 1.70 -1.891338778e-01 -2.333160086e+00 3.258346158e+00 8.983956346e-01 7.348569371e-01 -1.198946230e+00 1.72 -2.453993303e-01 -2.558257986e+00 2.978326078e+00 5.123001522e-01 2.319131751e-01 -1.195205403e+00 1.74 -2.965431204e-01 -2.773327430e+00 2.716456633e+00 1.545834500e-01 -2.196286664e-01 -1.192679722e+00 1.76 -3.428916752e-01 -2.978064589e+00 2.471647785e+00 -1.764933285e-01 -6.237663108e-01 -1.191273382e+00 1.78 -3.847875424e-01 -3.172271981e+00 2.242872253e+00 -4.825942985e-01 -9.842906288e-01 -1.190891835e+00 1.80 -4.225791055e-01 -3.355847063e+00 2.029161228e+00 -7.653070413e-01 -1.304776026e+00 -1.191443781e+00 1.82 -4.566120088e-01 -3.528771197e+00 1.829600616e+00 -1.026141801e+00 -1.588577807e+00 -1.192842670e+00 1.84 -4.872221490e-01 -3.691099157e+00 1.643327737e+00 -1.266531483e+00 -1.838832948e+00 -1.195007774e+00 1.86 -5.147300807e-01 -3.842949221e+00 1.469528406e+00 -1.487832325e+00 -2.058463172e+00 -1.197864903e+00 1.88 -5.394368620e-01 -3.984493896e+00 1.307434306e+00 -1.691325149e+00 -2.250180434e+00 -1.201346821e+00 1.90 -5.616255060e-01 -4.115951344e+00 1.156320630e+00 -1.878217043e+00 -2.416494187e+00 -1.205393413e+00 1.92 -5.815580806e-01 -4.237577491e+00 1.015503926e+00 -2.049643418e+00 -2.559719960e+00 -1.209951637e+00 1.94 -5.994682287e-01 -4.349658822e+00 8.843401035e-01 -2.206670349e+00 -2.681988855e+00 -1.214975303e+00 1.96 -6.155606982e-01 -4.452505875e+00 7.622226007e-01 -2.350297119e+00 -2.785257573e+00 -1.220424712e+00 1.98 -6.300118584e-01 -4.546447386e+00 6.485806461e-01 -2.481458925e+00 -2.871318763e+00 -1.226266161e+00 2.00 -6.429707218e-01 -4.631825067e+00 5.428776241e-01 -2.601029697e+00 -2.941811420e+00 -1.232471338e+00 2.02 -6.545603692e-01 -4.708988997e+00 4.446095233e-01 -2.709825131e+00 -2.998231180e+00 -1.239016694e+00 2.04 -6.648803042e-01 -4.778293569e+00 3.533039128e-01 -2.808605883e+00 -3.041940692e+00 -1.245883786e+00 2.06 -6.740121939e-01 -4.840093977e+00 2.685218271e-01 -2.898077977e+00 -3.074183333e+00 -1.253059612e+00 2.08 -6.820245590e-01 -4.894743163e+00 1.898535494e-01 -2.978897686e+00 -3.096092393e+00 -1.260535777e+00 2.10 -6.889752681e-01 -4.942589068e+00 1.169150015e-01 -3.051667451e+00 -3.108669167e+00 -1.268307315e+00 2.12 -6.949137513e-01 -4.983972621e+00 4.934630950e-02 -3.116947015e+00 -3.112817557e+00 -1.276371216e+00 2.14 -6.998830095e-01 -5.019226057e+00 -1.319002562e-02 -3.175262050e+00 -3.109370613e+00 -1.284724714e+00 2.16 -7.039213940e-01 -5.048671458e+00 -7.101185140e-02 -3.227106175e+00 -3.099095702e+00 -1.293363293e+00 2.18 -7.070626140e-01 -5.072619601e+00 -1.244218035e-01 -3.272942815e+00 -3.082699196e+00 -1.302278342e+00 2.20 -7.093324765e-01 -5.091369074e+00 -1.737147306e-01 -3.313206942e+00 -3.060830851e+00 -1.311454432e+00 2.22 -7.107559744e-01 -5.105205634e+00 -2.191897577e-01 -3.348306720e+00 -3.034087916e+00 -1.320866163e+00 2.24 -7.113598625e-01 -5.114401778e+00 -2.611688387e-01 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