# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = Cr3Fe # 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 2025-07-01 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 1.092529263e+02 nan nan 0.92 1.021684318e+02 nan nan 0.94 9.565570787e+01 nan nan 0.96 8.958372935e+01 nan nan 0.98 8.386489548e+01 1.046457510e+02 nan 1.00 7.844207632e+01 9.807398879e+01 nan 1.02 7.327912380e+01 9.191889713e+01 1.079502340e+02 1.04 6.835397816e+01 8.613498439e+01 1.011001958e+02 1.06 6.365549456e+01 8.069175125e+01 9.468411983e+01 1.08 5.924781791e+01 7.575203185e+01 8.894909938e+01 1.10 5.513002981e+01 7.130219916e+01 8.388011867e+01 1.12 5.126040891e+01 6.721975107e+01 7.930031305e+01 1.14 4.760957766e+01 6.341679789e+01 7.508118657e+01 1.16 4.415678602e+01 5.983112105e+01 7.113055016e+01 1.18 4.088728333e+01 5.641962228e+01 6.738367014e+01 1.20 3.779038675e+01 5.315327580e+01 6.379635080e+01 1.22 3.485802319e+01 5.001326031e+01 6.033955616e+01 1.24 3.208374214e+01 4.698800930e+01 5.699526259e+01 1.26 2.946205401e+01 4.407097932e+01 5.375327752e+01 1.28 2.698797726e+01 4.125898069e+01 5.060880771e+01 1.30 2.465674245e+01 3.855094002e+01 4.756063205e+01 1.32 2.246360866e+01 3.594699773e+01 4.460974255e+01 1.34 2.040376541e+01 3.344784729e+01 4.175832548e+01 1.36 1.847230854e+01 3.105425293e+01 3.900899672e+01 1.38 1.666420224e+01 2.876675695e+01 3.636431392e+01 1.40 1.497428087e+01 2.658550812e+01 3.382646779e+01 1.42 1.339728041e+01 2.451016849e+01 3.139708963e+01 1.44 1.192787462e+01 2.253987408e+01 2.907713475e+01 1.46 1.056072138e+01 2.067324026e+01 2.686685887e+01 1.48 9.290507049e+00 1.890839409e+01 2.476583360e+01 1.50 8.111985817e+00 1.724302199e+01 2.277298365e+01 1.52 7.020014887e+00 1.567442673e+01 2.088664279e+01 1.54 6.009583174e+00 1.419958870e+01 1.910462138e+01 1.56 5.075814933e+00 1.281522765e+01 1.742427906e+01 1.58 4.214005138e+00 1.151786242e+01 1.584259842e+01 1.60 3.419655869e+00 1.030386701e+01 1.435625701e+01 1.62 2.688486402e+00 9.169521890e+00 1.296169526e+01 1.64 2.016440297e+00 8.111061476e+00 1.165518471e+01 1.66 1.399691866e+00 7.124713713e+00 1.043289994e+01 1.68 8.346302791e-01 6.206699738e+00 9.290947375e+00 1.70 3.178351214e-01 5.353289798e+00 8.225403510e+00 1.72 -1.539794737e-01 4.560844421e+00 7.232354434e+00 1.74 -5.840382493e-01 3.825833649e+00 6.307929485e+00 1.76 -9.753836107e-01 3.144852218e+00 5.448329553e+00 1.78 -1.330857546e+00 2.514628275e+00 4.649850372e+00 1.80 -1.653091062e+00 1.932026217e+00 3.908901296e+00 1.82 -1.944534725e+00 1.394050926e+00 3.222020005e+00 1.84 -2.207480426e+00 8.978509949e-01 2.585883610e+00 1.86 -2.444068952e+00 4.407202616e-01 1.997316651e+00 1.88 -2.656297548e+00 2.009768599e-02 1.453295922e+00 1.90 -2.846030730e+00 -3.664380533e-01 9.509399358e-01 1.92 -3.015006928e+00 -7.211922465e-01 4.874795614e-01 1.94 -3.164840874e+00 -1.046387557e+00 6.022265482e-02 1.96 -3.297030461e+00 -1.344106890e+00 -3.333578460e-01 1.98 -3.412963635e+00 -1.616287108e+00 -6.956117445e-01 2.00 -3.513925022e+00 -1.864725797e+00 -1.028718885e+00 2.02 -3.601102265e+00 -2.091088107e+00 -1.334696747e+00 2.04 -3.675592560e+00 -2.296914827e+00 -1.615410010e+00 2.06 -3.738420471e+00 -2.483636743e+00 -1.872589409e+00 2.08 -3.790556819e+00 -2.652586482e+00 -2.107847102e+00 2.10 -3.832899684e+00 -2.805005705e+00 -2.322685377e+00 2.12 -3.866276168e+00 -2.942051556e+00 -2.518504419e+00 2.14 -3.891448066e+00 -3.064802634e+00 -2.696609500e+00 2.16 -3.909117072e+00 -3.174264522e+00 -2.858217619e+00 2.18 -3.919928395e+00 -3.271373544e+00 -3.004459217e+00 2.20 -3.924471723e+00 -3.356997458e+00 -3.136370671e+00 2.22 -3.923289776e+00 -3.431945264e+00 -3.254917249e+00 2.24 -3.916883337e+00 -3.496972889e+00 -3.361003290e+00 2.26 -3.905714410e+00 -3.552786712e+00 -3.455475936e+00 2.28 -3.890209121e+00 -3.600046848e+00 -3.539128627e+00 2.30 -3.870760393e+00 -3.639370204e+00 -3.612704378e+00 2.32 -3.847730399e+00 -3.671333317e+00 -3.676898849e+00 2.34 -3.821452827e+00 -3.696475008e+00 -3.732363215e+00 2.36 -3.792234962e+00 -3.715298843e+00 -3.779706865e+00 2.38 -3.760359601e+00 -3.728275432e+00 -3.819499922e+00 2.40 -3.726086819e+00 -3.735844572e+00 -3.852275610e+00 2.42 -3.689655592e+00 -3.738417237e+00 -3.878532467e+00 2.44 -3.651285288e+00 -3.736377444e+00 -3.898736426e+00 2.46 -3.611177050e+00 -3.730083986e+00 -3.913322755e+00 2.48 -3.569515052e+00 -3.719872051e+00 -3.922697881e+00 2.50 -3.526467682e+00 -3.706054782e+00 -3.927241166e+00 2.52 -3.482190709e+00 -3.688930281e+00 -3.927314650e+00 2.54 -3.436829654e+00 -3.668786650e+00 -3.923269960e+00 2.56 -3.390516476e+00 -3.645891993e+00 -3.915433364e+00 2.58 -3.343370029e+00 -3.620494582e+00 -3.904105647e+00 2.60 -3.295496940e+00 -3.592824290e+00 -3.889563842e+00 2.62 -3.246992422e+00 -3.563093915e+00 -3.872062833e+00 2.64 -3.197941007e+00 -3.531500406e+00 -3.851836826e+00 2.66 -3.148417214e+00 -3.498226000e+00 -3.829100696e+00 2.68 -3.098486170e+00 -3.463439265e+00 -3.804051224e+00 2.70 -3.048204172e+00 -3.427296073e+00 -3.776868222e+00 2.72 -2.997619217e+00 -3.389940499e+00 -3.747715559e+00 2.74 -2.946771507e+00 -3.351505645e+00 -3.716742095e+00 2.76 -2.895693932e+00 -3.312114410e+00 -3.684082526e+00 2.78 -2.844412571e+00 -3.271880200e+00 -3.649858149e+00 2.80 -2.792947201e+00 -3.230907580e+00 -3.614177555e+00 2.82 -2.741311862e+00 -3.189292883e+00 -3.577137263e+00 2.84 -2.689515493e+00 -3.147124766e+00 -3.538822298e+00 2.86 -2.637562664e+00 -3.104484730e+00 -3.499306732e+00 2.88 -2.585454461e+00 -3.061447594e+00 -3.458654211e+00 2.90 -2.533189531e+00 -3.018081937e+00 -3.416918470e+00 2.92 -2.480765350e+00 -2.974450505e+00 -3.374143882e+00 2.94 -2.428179728e+00 -2.930610582e+00 -3.330366058e+00 2.96 -2.375432586e+00 -2.886614337e+00 -3.285612545e+00 2.98 -2.322528008e+00 -2.842509146e+00 -3.239903649e+00 3.00 -2.269476548e+00 -2.798337879e+00 -3.193253452e+00 3.02 -2.216297741e+00 -2.754139177e+00 -3.145671057e+00 3.04 -2.163022714e+00 -2.709947704e+00 -3.097162130e+00 3.06 -2.109696749e+00 -2.665794379e+00 -3.047730777e+00 3.08 -2.056381579e+00 -2.621706596e+00 -2.997381804e+00 3.10 -2.003157151e+00 -2.577708433e+00 -2.946123381e+00 3.12 -1.950122576e+00 -2.533820848e+00 -2.893970088e+00 3.14 -1.897395944e+00 -2.490061874e+00 -2.840946307e+00 3.16 -1.845112771e+00 -2.446446808e+00 -2.787089818e+00 3.18 -1.793422898e+00 -2.402988400e+00 -2.732455433e+00 3.20 -1.742485853e+00 -2.359697058e+00 -2.677118406e+00 3.22 -1.692464843e+00 -2.316581055e+00 -2.621177278e+00 3.24 -1.643519747e+00 -2.273646759e+00 -2.564755791e+00 3.26 -1.595799691e+00 -2.230898885e+00 -2.508003484e+00 3.28 -1.549435839e+00 -2.188340778e+00 -2.451094614e+00 3.30 -1.504535131e+00 -2.145974730e+00 -2.394225179e+00 3.32 -1.461175539e+00 -2.103802346e+00 -2.337607955e+00 3.34 -1.419403323e+00 -2.061824952e+00 -2.281465723e+00 3.36 -1.379232453e+00 -2.020044061e+00 -2.226023043e+00 3.38 -1.340646166e+00 -1.978461885e+00 -2.171497210e+00 3.40 -1.303600366e+00 -1.937081906e+00 -2.118089136e+00 3.42 -1.268028411e+00 -1.895909489e+00 -2.065974980e+00 3.44 -1.233846732e+00 -1.854952527e+00 -2.015299279e+00 3.46 -1.200960735e+00 -1.814222099e+00 -1.966170177e+00 3.48 -1.169270468e+00 -1.773733110e+00 -1.918654767e+00 3.50 -1.138675658e+00 -1.733504883e+00 -1.872729827e+00 3.52 -1.109079856e+00 -1.693561656e+00 -1.828275099e+00 3.54 -1.080393549e+00 -1.653932932e+00 -1.785494229e+00 3.56 -1.052536208e+00 -1.614653632e+00 -1.744443357e+00 3.58 -1.025437378e+00 -1.575764010e+00 -1.704848630e+00 3.60 -9.990369241e-01 -1.537309271e+00 -1.666613774e+00 3.62 -9.732846284e-01 -1.499338880e+00 -1.629635432e+00 3.64 -9.481393281e-01 -1.461905548e+00 -1.593808574e+00 3.66 -9.235677712e-01 -1.425063916e+00 -1.559030962e+00 3.68 -8.995433505e-01 -1.388868982e+00 -1.525206542e+00 3.70 -8.760448405e-01 -1.353374360e+00 -1.492247793e+00 3.72 -8.530552246e-01 -1.318630449e+00 -1.460077097e+00 3.74 -8.305606681e-01 -1.284682655e+00 -1.428627272e+00 3.76 -8.085496639e-01 -1.251569754e+00 -1.397841437e+00 3.78 -7.870123513e-01 -1.219322548e+00 -1.367672389e+00 3.80 -7.659399963e-01 -1.187962864e+00 -1.338081643e+00 3.82 -7.453246107e-01 -1.157502990e+00 -1.309038299e+00 3.84 -7.251586844e-01 -1.127945562e+00 -1.280517847e+00 3.86 -7.054350037e-01 -1.099283892e+00 -1.252500995e+00 3.88 -6.861465342e-01 -1.071502696e+00 -1.224972597e+00 3.90 -6.672863490e-01 -1.044579144e+00 -1.197920705e+00 3.92 -6.488475858e-01 -1.018484156e+00 -1.171335775e+00 3.94 -6.308234245e-01 -9.931838344e-01 -1.145210009e+00 3.96 -6.132070763e-01 -9.686409376e-01 -1.119536844e+00 3.98 -5.959917794e-01 -9.448163167e-01 -1.094310562e+00 4.00 -5.791707993e-01 -9.216702344e-01 -1.069525994e+00 4.02 -5.621596803e-01 -8.991635148e-01 -1.045178314e+00 4.04 -5.372028986e-01 -8.772584908e-01 -1.021262896e+00 4.06 -4.887973166e-01 -8.559197310e-01 -9.977752082e-01 4.08 -4.311671352e-01 -8.351145469e-01 -9.747107598e-01 4.10 -4.180542780e-01 -8.148132934e-01 -9.520650545e-01 4.12 -4.063559230e-01 -7.949894871e-01 -9.298335707e-01 4.14 -3.949114264e-01 -7.756197706e-01 -9.080117488e-01 4.16 -3.837171100e-01 -7.566837576e-01 -8.865949866e-01 4.18 -3.727692848e-01 -7.381637910e-01 -8.655786376e-01 4.20 -3.620642546e-01 -7.200446465e-01 -8.449580133e-01 4.22 -3.515983187e-01 -7.023132092e-01 -8.247283855e-01 4.24 -3.413677749e-01 -6.849581464e-01 -8.048849902e-01 4.26 -3.313689223e-01 -6.676790624e-01 -7.854230316e-01 4.28 -3.215980638e-01 -6.446306665e-01 -7.663376857e-01 4.30 -3.120515089e-01 -5.998908728e-01 -7.476241049e-01 4.32 -3.027255761e-01 -5.276230765e-01 -7.292774217e-01 4.34 -2.936165949e-01 -4.964289067e-01 -7.112927524e-01 4.36 -2.847209083e-01 -4.839405444e-01 -6.936652008e-01 4.38 -2.760348749e-01 -4.717111433e-01 -6.763898621e-01 4.40 -2.669895635e-01 -4.597364276e-01 -6.594618260e-01 4.42 -2.476334906e-01 -4.480122478e-01 -6.428761799e-01 4.44 -1.928370485e-01 -4.365345451e-01 -6.266280125e-01 4.46 -9.582914015e-02 -4.252993276e-01 -6.107124164e-01 4.48 -5.807751751e-02 -4.143026539e-01 -5.951244914e-01 4.50 -5.651729088e-02 -4.035406242e-01 -5.798593469e-01 4.52 -5.499477957e-02 -3.930093741e-01 -5.649121049e-01 4.54 -5.350922870e-02 -3.827050717e-01 -5.502779024e-01 4.56 -5.205989258e-02 -3.726239165e-01 -5.359518937e-01 4.58 -5.064603481e-02 -3.627621388e-01 -5.219292533e-01 4.60 -4.926692844e-02 -3.531160002e-01 -5.082051772e-01 4.62 -4.792185607e-02 -3.436817942e-01 -4.947748860e-01 4.64 -4.661010989e-02 -3.344558469e-01 -4.816336263e-01 4.66 -4.533099185e-02 -3.254345181e-01 -4.687766725e-01 4.68 -4.408381364e-02 -3.166142016e-01 -4.561993294e-01 4.70 -4.286789682e-02 -3.079913265e-01 -4.438969330e-01 4.72 -4.168257284e-02 -2.995623577e-01 -4.318648528e-01 4.74 -4.052718305e-02 -2.913237966e-01 -4.200984929e-01 4.76 -3.940107878e-02 -2.832721817e-01 -4.085932938e-01 4.78 -3.830362135e-02 -2.754040893e-01 -3.973447334e-01 4.80 -3.723418204e-02 -2.677161342e-01 -3.863483287e-01 4.82 -3.619214212e-02 -2.602049698e-01 -3.755996367e-01 4.84 -3.517689286e-02 -2.528672885e-01 -3.650942557e-01 4.86 -3.418783549e-02 -2.456998227e-01 -3.548278261e-01 4.88 -3.322438118e-02 -2.386993446e-01 -3.447960317e-01 4.90 -3.228595104e-02 -2.318626665e-01 -3.349946005e-01 4.92 -3.127166603e-02 -2.244706680e-01 -3.243822127e-01 4.94 -2.894120051e-02 -2.076750767e-01 -3.001406754e-01 4.96 -2.243633496e-02 -1.610823095e-01 -2.327331543e-01 4.98 -1.002885296e-02 -7.223923460e-02 -1.042163491e-01 5.00 -5.531487380e-25 -3.145119480e-24 -3.276636967e-24 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00