# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = Al3Nb # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 6.863676088e+05 nan nan 1.06 6.370530806e+05 nan nan 1.08 5.913370060e+05 nan nan 1.10 5.488970096e+05 nan nan 1.12 5.094447635e+05 nan nan 1.14 4.727224988e+05 nan nan 1.16 4.384993192e+05 6.296358647e+05 7.033023269e+05 1.18 4.065676424e+05 5.880945151e+05 6.580579643e+05 1.20 3.767402114e+05 5.492857257e+05 6.157892575e+05 1.22 3.488476674e+05 5.129893518e+05 5.762557565e+05 1.24 3.227368395e+05 4.790061572e+05 5.392405596e+05 1.26 2.982691498e+05 4.471559066e+05 5.045475566e+05 1.28 2.753187775e+05 4.172751422e+05 4.719991204e+05 1.30 2.537707420e+05 3.892148844e+05 4.414334393e+05 1.32 2.335200749e+05 3.628394241e+05 4.127027424e+05 1.34 2.144708949e+05 3.380251564e+05 3.856719828e+05 1.36 1.965356219e+05 3.146590081e+05 3.602174366e+05 1.38 1.796341874e+05 2.926372565e+05 3.362259643e+05 1.40 1.636932674e+05 2.718647540e+05 3.135940490e+05 1.42 1.486458192e+05 2.522543276e+05 2.922267860e+05 1.44 1.344306203e+05 2.337261325e+05 2.720372656e+05 1.46 1.209915280e+05 2.162067613e+05 2.529459307e+05 1.48 1.082768326e+05 1.996287662e+05 2.348796119e+05 1.50 9.623886407e+04 1.839302491e+05 2.177708660e+05 1.52 8.483368058e+04 1.690543964e+05 2.015575945e+05 1.54 7.402073104e+04 1.549489323e+05 1.861825485e+05 1.56 6.376245938e+04 1.415653722e+05 1.715927711e+05 1.58 5.402412363e+04 1.288586631e+05 1.577391632e+05 1.60 4.477361263e+04 1.167869746e+05 1.445762025e+05 1.62 3.598124448e+04 1.053114153e+05 1.320617079e+05 1.64 2.769072505e+04 9.439584186e+04 1.201566081e+05 1.66 2.098167879e+04 8.400671122e+04 1.088245998e+05 1.68 1.586911370e+04 7.411283424e+04 9.803190355e+04 1.70 1.197714717e+04 6.468515011e+04 8.774714308e+04 1.72 9.018127779e+03 5.569660056e+04 7.794116919e+04 1.74 6.771857226e+03 4.712200632e+04 6.858692120e+04 1.76 5.069715770e+03 3.893792973e+04 5.965929422e+04 1.78 3.782572460e+03 3.112258104e+04 5.113483796e+04 1.80 2.811560787e+03 2.416336566e+04 4.299158363e+04 1.82 2.081033146e+03 1.872126058e+04 3.520897781e+04 1.84 1.533109604e+03 1.448091656e+04 2.783024795e+04 1.86 1.123548200e+03 1.118027133e+04 2.173477401e+04 1.88 8.185800259e+02 8.614107630e+03 1.695081590e+04 1.90 5.924605510e+02 6.621698245e+03 1.319903041e+04 1.92 4.256297220e+02 5.077166733e+03 1.025941337e+04 1.94 3.032275658e+02 3.881941221e+03 7.958628947e+03 1.96 2.139606689e+02 2.958838717e+03 6.160099310e+03 1.98 1.492938089e+02 2.247467758e+03 4.756210649e+03 2.00 1.027965236e+02 1.700607355e+03 3.662174654e+03 2.02 6.964122210e+01 1.281361911e+03 2.811197791e+03 2.04 4.621802793e+01 9.609279911e+02 2.150678700e+03 2.06 2.983979455e+01 7.168428631e+02 1.639209961e+03 2.08 1.851678472e+01 5.316139190e+02 1.244212946e+03 2.10 1.078500622e+01 3.916723188e+02 9.400704455e+02 2.12 5.575238972e+00 2.864480937e+02 7.066528461e+02 2.14 2.113116835e+00 2.077368387e+02 5.281668727e+02 2.16 -1.567769991e-01 1.491944044e+02 3.922690784e+02 2.18 -1.628127251e+00 1.059273160e+02 2.892672220e+02 2.20 -2.575898983e+00 7.417219049e+01 2.115847113e+02 2.22 -3.185568500e+00 5.105289351e+01 1.533299768e+02 2.24 -3.582315429e+00 3.437084843e+01 1.099192945e+02 2.26 -3.851042545e+00 2.244625034e+01 7.778653585e+01 2.28 -4.045522175e+00 1.400893846e+01 5.417688121e+01 2.30 -4.198202388e+00 8.104244393e+00 3.697022755e+01 2.32 -4.327304310e+00 4.019627155e+00 2.454157866e+01 2.34 -4.441977141e+00 1.227443143e+00 1.565129070e+01 2.36 -4.545979084e+00 -6.595225891e-01 9.358759289e+00 2.38 -4.640165176e+00 -1.922401117e+00 4.954625558e+00 2.40 -4.724134203e+00 -2.762743513e+00 1.907688053e+00 2.42 -4.797307755e+00 -3.322877823e+00 -1.765272865e-01 2.44 -4.859197929e+00 -3.701391014e+00 -1.587918608e+00 2.46 -4.909325330e+00 -3.964845937e+00 -2.536792580e+00 2.48 -4.947337691e+00 -4.156836811e+00 -3.173398764e+00 2.50 -4.973358073e+00 -4.304927764e+00 -3.603271049e+00 2.52 -4.988100487e+00 -4.425741067e+00 -3.899103582e+00 2.54 -4.992840674e+00 -4.528604579e+00 -4.109818319e+00 2.56 -4.989380418e+00 -4.618142134e+00 -4.267519629e+00 2.58 -4.979739139e+00 -4.696246050e+00 -4.392634474e+00 2.60 -4.965618530e+00 -4.763424236e+00 -4.497331899e+00 2.62 -4.948091981e+00 -4.819734581e+00 -4.588221944e+00 2.64 -4.927557144e+00 -4.865354556e+00 -4.668444373e+00 2.66 -4.904117525e+00 -4.900682031e+00 -4.739167059e+00 2.68 -4.877861385e+00 -4.926301661e+00 -4.800622999e+00 2.70 -4.848925105e+00 -4.942969513e+00 -4.852832435e+00 2.72 -4.817486853e+00 -4.951710232e+00 -4.895939424e+00 2.74 -4.783749666e+00 -4.953816700e+00 -4.930228577e+00 2.76 -4.747923965e+00 -4.950699464e+00 -4.956127885e+00 2.78 -4.710231248e+00 -4.943722940e+00 -4.974218035e+00 2.80 -4.670902151e+00 -4.934021780e+00 -4.985256448e+00 2.82 -4.630184508e+00 -4.922396734e+00 -4.990143282e+00 2.84 -4.588333563e+00 -4.909354982e+00 -4.989822936e+00 2.86 -4.545578809e+00 -4.895178234e+00 -4.985242952e+00 2.88 -4.502081227e+00 -4.879980331e+00 -4.977328363e+00 2.90 -4.457944197e+00 -4.863753114e+00 -4.966859003e+00 2.92 -4.413244019e+00 -4.846437201e+00 -4.954315671e+00 2.94 -4.368080841e+00 -4.827972606e+00 -4.939910909e+00 2.96 -4.322660108e+00 -4.808308927e+00 -4.923689025e+00 2.98 -4.277263853e+00 -4.787355691e+00 -4.905591030e+00 3.00 -4.232109161e+00 -4.764937321e+00 -4.885503695e+00 3.02 -4.187337046e+00 -4.740820132e+00 -4.863325311e+00 3.04 -4.143029469e+00 -4.714777158e+00 -4.839016380e+00 3.06 -4.099224333e+00 -4.686642118e+00 -4.812613364e+00 3.08 -4.055928593e+00 -4.656346378e+00 -4.784234651e+00 3.10 -4.013128187e+00 -4.623949220e+00 -4.754090758e+00 3.12 -3.970794788e+00 -4.589675130e+00 -4.722491379e+00 3.14 -3.928889805e+00 -4.553946456e+00 -4.689818549e+00 3.16 -3.887364141e+00 -4.517274956e+00 -4.656488683e+00 3.18 -3.846152905e+00 -4.480061659e+00 -4.622897620e+00 3.20 -3.805164285e+00 -4.442549629e+00 -4.589328596e+00 3.22 -3.764265674e+00 -4.404799912e+00 -4.555842636e+00 3.24 -3.723305853e+00 -4.366759954e+00 -4.522348038e+00 3.26 -3.682148403e+00 -4.328367500e+00 -4.488729191e+00 3.28 -3.640676754e+00 -4.289568962e+00 -4.454858626e+00 3.30 -3.598806301e+00 -4.250331055e+00 -4.420618283e+00 3.32 -3.556490009e+00 -4.210644189e+00 -4.385913434e+00 3.34 -3.513718612e+00 -4.170519868e+00 -4.350680875e+00 3.36 -3.470518749e+00 -4.129984735e+00 -4.314888123e+00 3.38 -3.426948715e+00 -4.089071404e+00 -4.278531037e+00 3.40 -3.383091437e+00 -4.047805755e+00 -4.241630581e+00 3.42 -3.339044220e+00 -4.006196552e+00 -4.204223667e+00 3.44 -3.294904792e+00 -3.964251173e+00 -4.166333319e+00 3.46 -3.250753197e+00 -3.921987230e+00 -4.127944875e+00 3.48 -3.206634843e+00 -3.879431144e+00 -4.089000878e+00 3.50 -3.162559988e+00 -3.836615751e+00 -4.049426759e+00 3.52 -3.118521602e+00 -3.793577628e+00 -4.009147869e+00 3.54 -3.074506594e+00 -3.750355031e+00 -3.968099582e+00 3.56 -3.030496145e+00 -3.706986651e+00 -3.926239047e+00 3.58 -2.986465834e+00 -3.663510340e+00 -3.883558845e+00 3.60 -2.942386003e+00 -3.619961969e+00 -3.840102692e+00 3.62 -2.898222380e+00 -3.576374465e+00 -3.795982209e+00 3.64 -2.853936928e+00 -3.532777078e+00 -3.751361094e+00 3.66 -2.809488894e+00 -3.489194889e+00 -3.706397848e+00 3.68 -2.764836062e+00 -3.445648565e+00 -3.661234288e+00 3.70 -2.719936135e+00 -3.402154214e+00 -3.615995981e+00 3.72 -2.674748251e+00 -3.358722754e+00 -3.570790898e+00 3.74 -2.629234594e+00 -3.315359817e+00 -3.525706100e+00 3.76 -2.583362438e+00 -3.272066234e+00 -3.480802361e+00 3.78 -2.537106476e+00 -3.228838700e+00 -3.436111599e+00 3.80 -2.490451097e+00 -3.185670531e+00 -3.391651613e+00 3.82 -2.443392595e+00 -3.142552461e+00 -3.347435190e+00 3.84 -2.395941257e+00 -3.099473423e+00 -3.303471368e+00 3.86 -2.348123245e+00 -3.056421217e+00 -3.259766102e+00 3.88 -2.299982199e+00 -3.013382993e+00 -3.216322564e+00 3.90 -2.251580476e+00 -2.970345443e+00 -3.173141357e+00 3.92 -2.202999924e+00 -2.927294592e+00 -3.130221197e+00 3.94 -2.154340665e+00 -2.884215082e+00 -3.087559508e+00 3.96 -2.105706263e+00 -2.841088808e+00 -3.045152807e+00 3.98 -2.057187899e+00 -2.797892781e+00 -3.002996983e+00 4.00 -2.008858752e+00 -2.754596856e+00 -2.961087467e+00 4.02 -1.960775764e+00 -2.711169804e+00 -2.919419335e+00 4.04 -1.912988511e+00 -2.667588832e+00 -2.877987346e+00 4.06 -1.865541430e+00 -2.623842077e+00 -2.836785941e+00 4.08 -1.818474525e+00 -2.579929950e+00 -2.795809202e+00 4.10 -1.771823985e+00 -2.535866037e+00 -2.755050805e+00 4.12 -1.725622705e+00 -2.491677464e+00 -2.714503958e+00 4.14 -1.679900749e+00 -2.447404618e+00 -2.674161355e+00 4.16 -1.634685727e+00 -2.403100110e+00 -2.634015127e+00 4.18 -1.590003121e+00 -2.358826000e+00 -2.594056831e+00 4.20 -1.545876542e+00 -2.314644592e+00 -2.554277456e+00 4.22 -1.502327944e+00 -2.270609294e+00 -2.514667464e+00 4.24 -1.459377783e+00 -2.226758249e+00 -2.475216866e+00 4.26 -1.417045137e+00 -2.183114805e+00 -2.435915322e+00 4.28 -1.375347799e+00 -2.139697681e+00 -2.396752035e+00 4.30 -1.334302318e+00 -2.096523492e+00 -2.357715554e+00 4.32 -1.293924035e+00 -2.053607029e+00 -2.318793875e+00 4.34 -1.254227086e+00 -2.010961501e+00 -2.279974595e+00 4.36 -1.215224385e+00 -1.968598736e+00 -2.241245101e+00 4.38 -1.176927605e+00 -1.926529363e+00 -2.202592750e+00 4.40 -1.139347135e+00 -1.884762961e+00 -2.164005077e+00 4.42 -1.102492047e+00 -1.843308191e+00 -2.125469974e+00 4.44 -1.066370050e+00 -1.802172909e+00 -2.086975868e+00 4.46 -1.030987451e+00 -1.761364265e+00 -2.048511861e+00 4.48 -9.963491228e-01 -1.720888794e+00 -2.010067834e+00 4.50 -9.624584756e-01 -1.680752503e+00 -1.971634486e+00 4.52 -9.293174484e-01 -1.640960952e+00 -1.933203304e+00 4.54 -8.969265049e-01 -1.601519348e+00 -1.894766440e+00 4.56 -8.652846475e-01 -1.562432641e+00 -1.856316474e+00 4.58 -8.343894747e-01 -1.523705632e+00 -1.817846043e+00 4.60 -8.042372077e-01 -1.485343106e+00 -1.779347329e+00 4.62 -7.748228240e-01 -1.447349981e+00 -1.740811831e+00 4.64 -7.461401007e-01 -1.409731489e+00 -1.702232951e+00 4.66 -7.181818093e-01 -1.372493387e+00 -1.663608354e+00 4.68 -6.909398745e-01 -1.335642209e+00 -1.624940743e+00 4.70 -6.644055535e-01 -1.299185558e+00 -1.586238498e+00 4.72 -6.385696634e-01 -1.263132450e+00 -1.547516305e+00 4.74 -6.134228606e-01 -1.227493712e+00 -1.508795723e+00 4.76 -5.889559741e-01 -1.192282437e+00 -1.470105706e+00 4.78 -5.651602749e-01 -1.157514505e+00 -1.431483042e+00 4.80 -5.420278604e-01 -1.123209180e+00 -1.392972718e+00 4.82 -5.195518779e-01 -1.089389417e+00 -1.354627621e+00 4.84 -4.977255180e-01 -1.056078567e+00 -1.316502602e+00 4.86 -4.765411293e-01 -1.023296839e+00 -1.278647904e+00 4.88 -4.559895527e-01 -9.910612451e-01 -1.241107492e+00 4.90 -4.360614050e-01 -9.593858465e-01 -1.203917899e+00 4.92 -4.167465496e-01 -9.282820214e-01 -1.167110101e+00 4.94 -3.980332919e-01 -8.977586929e-01 -1.130712178e+00 4.96 -3.799150145e-01 -8.678225382e-01 -1.094749788e+00 4.98 -3.623724319e-01 -8.384782192e-01 -1.059246414e+00 5.00 -3.454108552e-01 -8.097285582e-01 -1.024223576e+00 5.02 -3.289055373e-01 -7.815747491e-01 -9.897010270e-01 5.04 -3.130035328e-01 -7.540164990e-01 -9.556969220e-01 5.06 -2.979593267e-01 -7.270522334e-01 -9.222279782e-01 5.08 -2.838568712e-01 -7.006792474e-01 -8.893095786e-01 5.10 -2.700369592e-01 -6.748938303e-01 -8.569559202e-01 5.12 -2.560982330e-01 -6.496914812e-01 -8.251800707e-01 5.14 -2.419587723e-01 -6.250669617e-01 -7.939941049e-01 5.16 -2.275320583e-01 -6.010144496e-01 -7.634091017e-01 5.18 -2.133017880e-01 -5.775277794e-01 -7.334352505e-01 5.20 -1.998136764e-01 -5.546004521e-01 -7.040818932e-01 5.22 -1.873635824e-01 -5.322256660e-01 -6.753575368e-01 5.24 -1.760844452e-01 -5.103969390e-01 -6.472699064e-01 5.26 -1.661025610e-01 -4.891071786e-01 -6.198259317e-01 5.28 -1.572728679e-01 -4.683500970e-01 -5.930317869e-01 5.30 -1.491758395e-01 -4.481192165e-01 -5.668928937e-01 5.32 -1.415149288e-01 -4.284090235e-01 -5.414138794e-01 5.34 -1.340901352e-01 -4.092128880e-01 -5.165985412e-01 5.36 -1.267742400e-01 -3.905280307e-01 -4.924501820e-01 5.38 -1.194929429e-01 -3.723472458e-01 -4.689713039e-01 5.40 -1.122090139e-01 -3.546695977e-01 -4.461628806e-01 5.42 -1.049098221e-01 -3.374916554e-01 -4.240265460e-01 5.44 -9.756187436e-02 -3.208093739e-01 -4.025619806e-01 5.46 -9.025337331e-02 -3.046232447e-01 -3.817674133e-01 5.48 -8.310370458e-02 -2.889290437e-01 -3.616437319e-01 5.50 -7.619445255e-02 -2.737196331e-01 -3.421850109e-01 5.52 -6.957946755e-02 -2.588947189e-01 -3.233896415e-01 5.54 -6.329275292e-02 -2.443611835e-01 -3.052577886e-01 5.56 -5.735462134e-02 -2.304944494e-01 -2.877652793e-01 5.58 -5.177647716e-02 -2.176606457e-01 -2.709397445e-01 5.60 -4.656449282e-02 -2.062256105e-01 -2.546118923e-01 5.62 -4.172115160e-02 -1.958958456e-01 -2.386619390e-01 5.64 -3.724342114e-02 -1.855233143e-01 -2.237050941e-01 5.66 -3.312308311e-02 -1.744395477e-01 -2.101576684e-01 5.68 -2.934806759e-02 -1.623635568e-01 -1.983293400e-01 5.70 -2.590355188e-02 -1.492691270e-01 -1.870901233e-01 5.72 -2.277284582e-02 -1.352865434e-01 -1.752995666e-01 5.74 -1.993809832e-02 -1.209003798e-01 -1.624437448e-01 5.76 -1.738085509e-02 -1.067437326e-01 -1.484056006e-01 5.78 -1.508249283e-02 -9.327503962e-02 -1.334374112e-01 5.80 -1.302455159e-02 -8.076786593e-02 -1.179987825e-01 5.82 -1.118898351e-02 -6.936491814e-02 -1.028469266e-01 5.84 -9.558333411e-03 -5.911849780e-02 -8.855311573e-02 5.86 -8.115863913e-03 -5.002035267e-02 -7.543870040e-02 5.88 -6.845635866e-03 -4.202335039e-02 -6.365408546e-02 5.90 -5.732552828e-03 -3.505694005e-02 -5.323612416e-02 5.92 -4.762376754e-03 -2.903795484e-02 -4.414916017e-02 5.94 -3.921720700e-03 -2.387797097e-02 -3.631383665e-02 5.96 -3.198023155e-03 -1.948816393e-02 -2.962688310e-02 5.98 -2.579507633e-03 -1.578238127e-02 -2.397435350e-02 6.00 -2.055130360e-03 -1.267897410e-02 -1.924019729e-02