# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al-Fe # implementation = 2025--Sharifi-H--Cr-Al-Fe--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 Fe Fe Al Cr Cr Fe Al Al Al Fe 0.02 6.540873203e+02 4.000875199e+05 8.200048867e+03 1.675293335e+04 1.028140289e+05 2.028024502e+05 0.04 2.974270961e+02 1.675325584e+05 3.615093586e+03 7.593945975e+03 4.400192354e+04 8.584085000e+04 0.06 1.817366538e+02 9.548852264e+04 2.150968855e+03 4.666495474e+03 2.553665024e+04 4.936318063e+04 0.08 1.255085055e+02 6.204120064e+04 1.451163925e+03 3.261162499e+03 1.685684394e+04 3.232367674e+04 0.10 9.282445045e+01 4.341559740e+04 1.050974036e+03 2.450943549e+03 1.196920789e+04 2.278275139e+04 0.12 7.175739755e+01 3.187892766e+04 7.969665067e+02 1.930577603e+03 8.910587048e+03 1.684306018e+04 0.14 5.722441042e+01 2.421338265e+04 6.242430482e+02 1.569320650e+03 6.858160167e+03 1.287702204e+04 0.16 4.670291143e+01 1.886035540e+04 5.008738466e+02 1.298237293e+03 5.410802380e+03 1.009382831e+04 0.18 3.880451606e+01 1.498155631e+04 4.094456364e+02 1.087310842e+03 4.351605415e+03 8.067057049e+03 0.20 3.270530857e+01 1.208985465e+04 3.397184205e+02 9.192325137e+02 3.553960781e+03 6.548390039e+03 0.22 2.788735627e+01 9.884764039e+03 2.853104657e+02 7.828529166e+02 2.939466088e+03 5.384363528e+03 0.24 2.400993348e+01 8.171982361e+03 2.420567376e+02 6.706318636e+02 2.457234689e+03 4.475557262e+03 0.26 2.084044988e+01 6.820996645e+03 2.071343696e+02 5.772633398e+02 2.072950668e+03 3.755053002e+03 0.28 1.821516468e+01 5.741359459e+03 1.785688338e+02 4.988886093e+02 1.762727048e+03 3.176366243e+03 0.30 1.601577310e+01 4.868749574e+03 1.549417593e+02 4.326237631e+02 1.509490653e+03 2.706350393e+03 0.32 1.415486872e+01 4.156420575e+03 1.352107840e+02 3.762635898e+02 1.300762017e+03 2.320842045e+03 0.34 1.256660780e+01 3.569764456e+03 1.185946205e+02 3.280890957e+02 1.127243071e+03 2.001891765e+03 0.36 1.120054293e+01 3.082750729e+03 1.044975804e+02 2.867384554e+02 9.818915000e+02 1.735949605e+03 0.38 1.001743918e+01 2.675527836e+03 9.245862238e+01 2.511178617e+02 8.592966724e+02 1.512642170e+03 0.40 8.986373767e+00 2.332771206e+03 8.211617752e+01 2.203384230e+02 7.552492328e+02 1.323929610e+03 0.42 8.082685975e+00 2.042522934e+03 7.318337218e+01 1.936705146e+02 6.664381665e+02 1.163512730e+03 0.44 7.286499636e+00 1.795360987e+03 6.543021811e+01 1.705100359e+02 5.902332895e+02 1.026407778e+03 0.46 6.581642675e+00 1.583796014e+03 5.867061687e+01 1.503530693e+02 5.245267649e+02 9.086370674e+02 0.48 5.954845050e+00 1.401827125e+03 5.275272922e+01 1.327765435e+02 4.676158915e+02 8.070005933e+02 0.50 5.395134479e+00 1.244610302e+03 4.755173052e+01 1.174232479e+02 4.181151742e+02 7.189050797e+02 0.52 4.893376521e+00 1.108208636e+03 4.296430473e+01 1.039901028e+02 3.748897255e+02 6.422348238e+02 0.54 4.441920000e+00 9.894020459e+02 3.890440640e+01 9.221885936e+01 3.370042203e+02 5.752529788e+02 0.56 4.034320609e+00 8.855409446e+02 3.529996359e+01 8.188864717e+01 3.036833835e+02 5.165253750e+02 0.58 3.665123775e+00 7.944329653e+02 3.209029364e+01 7.280996100e+01 2.742811966e+02 4.648613427e+02 0.60 3.329692099e+00 7.142544237e+02 2.922405590e+01 6.481975502e+01 2.482566582e+02 4.192672884e+02 0.62 3.024067164e+00 6.434806809e+02 2.665761808e+01 5.777741321e+01 2.251545792e+02 3.789100455e+02 0.64 2.744858108e+00 5.808310654e+02 2.435374507e+01 5.156142030e+01 2.045902836e+02 3.430877814e+02 0.66 2.489150853e+00 5.252249402e+02 2.228053650e+01 4.606658556e+01 1.862373133e+02 3.112067049e+02 0.68 2.254433789e+00 4.757465247e+02 2.041056257e+01 4.120171869e+01 1.698175110e+02 2.827623474e+02 0.70 2.038536539e+00 4.316165687e+02 1.872015694e+01 3.688767345e+01 1.550929773e+02 2.573244374e+02 0.72 1.839579037e+00 3.921693794e+02 1.718883374e+01 3.305568840e+01 1.418595005e+02 2.345245900e+02 0.74 1.655929091e+00 3.568341505e+02 1.579880606e+01 2.964597737e+01 1.299411797e+02 2.140462684e+02 0.76 1.486166743e+00 3.251196896e+02 1.453458561e+01 2.660652519e+01 1.191859969e+02 1.956165468e+02 0.78 1.329054155e+00 2.966018623e+02 1.338256160e+01 2.389205407e+01 1.094621533e+02 1.789993166e+02 0.80 1.183510127e+00 2.709132492e+02 1.228232248e+01 2.146313558e+01 1.006550318e+02 1.639896750e+02 0.82 1.048588357e+00 2.477345700e+02 1.110424424e+01 1.928542387e+01 9.266466413e+01 1.504092581e+02 0.84 9.234588482e-01 2.267875477e+02 9.891264337e+00 1.732899226e+01 8.540361118e+01 1.381023493e+02 0.86 8.073919681e-01 2.078289608e+02 8.685169431e+00 1.556775905e+01 7.879518652e+01 1.269326260e+02 0.88 6.997446877e-01 1.906456484e+02 7.516558469e+00 1.397898807e+01 7.277195764e+01 1.167804234e+02 0.90 5.999487002e-01 1.750503133e+02 6.407034532e+00 1.254285471e+01 6.727448037e+01 1.075404289e+02 0.92 5.075001336e-01 1.608779817e+02 5.371031318e+00 1.124206850e+01 6.225022684e+01 9.911973518e+01 0.94 4.219505962e-01 1.479829998e+02 4.417331670e+00 1.006154375e+01 5.765267227e+01 9.143618427e+01 0.96 3.428993955e-01 1.362364852e+02 3.550321748e+00 8.988112723e+00 5.344048899e+01 8.441696127e+01 0.98 2.699867544e-01 1.255246901e+02 2.771023154e+00 8.010275522e+00 4.956436999e+01 7.799739334e+01 1.00 2.028878801e-01 1.154488517e+02 2.077937483e+00 7.117981772e+00 4.596041709e+01 7.211992011e+01 1.02 1.413077949e-01 1.053619247e+02 1.467731788e+00 6.302440589e+00 4.261633517e+01 6.673321141e+01 1.04 8.497681174e-02 9.551484895e+01 9.357914700e-01 5.555954730e+00 3.952021508e+01 6.185287306e+01 1.06 3.603504935e-02 8.610845183e+01 4.766616587e-01 4.871776029e+00 3.665791631e+01 5.917135765e+01 1.08 8.954065071e-02 7.726883824e+01 8.439561777e-02 4.243979739e+00 3.401414415e+01 5.860707937e+01 1.10 2.495766069e-01 6.906694180e+01 -2.471737450e-01 3.667355119e+00 3.157322160e+01 5.925775266e+01 1.12 4.637947808e-01 6.153357747e+01 -5.242261419e-01 3.137310396e+00 2.931962957e+01 6.047953731e+01 1.14 6.957144645e-01 5.467097347e+01 -7.527983105e-01 2.649790274e+00 2.723837337e+01 6.182689377e+01 1.16 9.206616895e-01 4.846155540e+01 -9.386710499e-01 2.201204330e+00 2.531521915e+01 6.300440490e+01 1.18 1.122801048e+00 4.287457436e+01 -1.087290673e+00 1.788364983e+00 2.353683447e+01 6.382887090e+01 1.20 1.292822975e+00 3.787106516e+01 -1.203717988e+00 1.408433937e+00 2.189085907e+01 6.419961967e+01 1.22 1.426151944e+00 3.340750793e+01 -1.292599228e+00 1.058875897e+00 2.036592532e+01 6.407540918e+01 1.24 1.521570680e+00 2.943848831e+01 -1.358153945e+00 7.374185906e-01 1.895164386e+01 6.345662269e+01 1.26 1.580170272e+00 2.591859236e+01 -1.404176042e+00 4.420183073e-01 1.763856548e+01 6.237165361e+01 1.28 1.604552585e+00 2.280371524e+01 -1.434044691e+00 1.708302477e-01 1.641812772e+01 6.086662416e+01 1.30 1.598235746e+00 2.005192865e+01 -1.450742309e+00 -7.781696704e-02 1.528259287e+01 5.899773249e+01 1.32 1.565216795e+00 1.762401721e+01 -1.456877611e+00 -3.054433805e-01 1.422498140e+01 5.682565473e+01 1.34 1.509656407e+00 1.548377063e+01 -1.454711890e+00 -5.134452953e-01 1.323900452e+01 5.441155228e+01 1.36 1.435657341e+00 1.359809925e+01 -1.446187085e+00 -7.031293365e-01 1.231899820e+01 5.181431401e+01 1.38 1.347114597e+00 1.193702262e+01 -1.432954708e+00 -8.757238770e-01 1.145985982e+01 4.908874473e+01 1.40 1.247619742e+00 1.047357218e+01 -1.416404616e+00 -1.032383411e+00 1.065698888e+01 4.628446650e+01 1.42 1.140404641e+00 9.183636983e+00 -1.397693073e+00 -1.174192610e+00 9.906232158e+00 4.344534969e+01 1.44 1.028310808e+00 8.045772174e+00 -1.377769675e+00 -1.302170146e+00 9.203833482e+00 4.060933173e+01 1.46 9.137902971e-01 7.040990280e+00 -1.357402717e+00 -1.417272330e+00 8.546388034e+00 3.780850374e+01 1.48 7.989196848e-01 6.152545446e+00 -1.337202849e+00 -1.520396555e+00 7.930801617e+00 3.506939028e+01 1.50 6.854210409e-01 5.365719107e+00 -1.317644851e+00 -1.612384556e+00 7.354254837e+00 3.241335822e+01 1.52 5.746890450e-01 4.667613481e+00 -1.299087490e+00 -1.694025522e+00 6.814171068e+00 2.985708888e+01 1.54 4.678216929e-01 4.046955723e+00 -1.281791509e+00 -1.766059044e+00 6.308188170e+00 2.741308459e+01 1.56 3.656524822e-01 3.493915675e+00 -1.265935724e+00 -1.829177973e+00 5.834133729e+00 2.509018141e+01 1.58 2.687826353e-01 2.999938413e+00 -1.251631324e+00 -1.884031056e+00 5.390003498e+00 2.289404873e+01 1.60 1.776124476e-01 2.557591451e+00 -1.238934477e+00 -1.931225420e+00 4.973942613e+00 2.082766397e+01 1.62 9.237096793e-02 2.160426420e+00 -1.227857345e+00 -1.971328999e+00 4.584229366e+00 1.889175248e+01 1.64 1.314551209e-02 1.802855806e+00 -1.218377615e+00 -2.004872840e+00 4.219261192e+00 1.708518863e+01 1.66 -6.008779955e-02 1.480043775e+00 -1.210446697e+00 -2.032353296e+00 3.877542563e+00 1.540535596e+01 1.68 -1.274486061e-01 1.187808857e+00 -1.203996687e+00 -2.054234121e+00 3.557674605e+00 1.384846553e+01 1.70 -1.891338778e-01 9.225379902e-01 -1.198946230e+00 -2.070948454e+00 3.258346158e+00 1.240983433e+01 1.72 -2.453993303e-01 6.811110059e-01 -1.195205403e+00 -2.082900706e+00 2.978326078e+00 1.108412535e+01 1.74 -2.965431204e-01 4.608346532e-01 -1.192679722e+00 -2.090468354e+00 2.716456633e+00 9.865552153e+00 1.76 -3.428916752e-01 2.593849439e-01 -1.191273382e+00 -2.094003639e+00 2.471647785e+00 8.748050969e+00 1.78 -3.847875424e-01 7.475703760e-02 -1.190891835e+00 -2.093835167e+00 2.242872253e+00 7.725423545e+00 1.80 -4.225791055e-01 -9.477821362e-02 -1.191443781e+00 -2.090269381e+00 2.029161228e+00 6.791453859e+00 1.82 -4.566120088e-01 -2.507119663e-01 -1.192842670e+00 -2.083592046e+00 1.829600616e+00 5.940001899e+00 1.84 -4.872221490e-01 -3.943299262e-01 -1.195007774e+00 -2.074069637e+00 1.643327737e+00 5.165077415e+00 1.86 -5.147300807e-01 -5.267400961e-01 -1.197864903e+00 -2.061950610e+00 1.469528406e+00 4.460896470e+00 1.88 -5.394368620e-01 -6.488966099e-01 -1.201346821e+00 -2.047466590e+00 1.307434306e+00 3.821923236e+00 1.90 -5.616255060e-01 -7.616215339e-01 -1.205393413e+00 -2.030833502e+00 1.156320630e+00 3.242899437e+00 1.92 -5.815580806e-01 -8.656229785e-01 -1.209951637e+00 -2.012263620e+00 1.015503926e+00 2.718863438e+00 1.94 -5.994682287e-01 -9.615105543e-01 -1.214975303e+00 -1.991984417e+00 8.843401035e-01 2.245160769e+00 1.96 -6.155606982e-01 -1.049808673e+00 -1.220424712e+00 -1.970208963e+00 7.622226007e-01 1.817447814e+00 1.98 -6.300118584e-01 -1.130969246e+00 -1.226266161e+00 -1.947131255e+00 6.485806461e-01 1.431689889e+00 2.00 -6.429707218e-01 -1.205397424e+00 -1.232471338e+00 -1.922927842e+00 5.428776241e-01 1.084155006e+00 2.02 -6.545603692e-01 -1.273475346e+00 -1.239016694e+00 -1.897759302e+00 4.446095233e-01 7.714043692e-01 2.04 -6.648803042e-01 -1.335565656e+00 -1.245883786e+00 -1.871771596e+00 3.533039128e-01 4.902870776e-01 2.06 -6.740121939e-01 -1.392012550e+00 -1.253059612e+00 -1.845097304e+00 2.685218271e-01 2.379738629e-01 2.08 -6.820245590e-01 -1.443142753e+00 -1.260535777e+00 -1.817856755e+00 1.898535494e-01 1.190210698e-02 2.10 -6.889752681e-01 -1.489266455e+00 -1.268307315e+00 -1.790159060e+00 1.169150015e-01 -1.902724326e-01 2.12 -6.949137513e-01 -1.530678171e+00 -1.276371216e+00 -1.762103051e+00 4.934630950e-02 -3.706968478e-01 2.14 -6.998830095e-01 -1.567657728e+00 -1.284724714e+00 -1.733778144e+00 -1.319002562e-02 -5.313389736e-01 2.16 -7.039213940e-01 -1.600471608e+00 -1.293363293e+00 -1.705265122e+00 -7.101185140e-02 -6.740017373e-01 2.18 -7.070626140e-01 -1.629372933e+00 -1.302278342e+00 -1.676636851e+00 -1.244218035e-01 -8.003362949e-01 2.20 -7.093324765e-01 -1.654601883e+00 -1.311454432e+00 -1.647958936e+00 -1.737147306e-01 -9.118541757e-01 2.22 -7.107559744e-01 -1.676386345e+00 -1.320866163e+00 -1.619290312e+00 -2.191897577e-01 -1.009938466e+00 2.24 -7.113598625e-01 -1.694942531e+00 -1.330474600e+00 -1.590683792e+00 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