# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Mendelev-M-I-Kramer-M-J-Ott-R-T-et-al--Cu-Zr # implementation = 2009--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # composition = Cu3Zr # 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 2022-05-24 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 1.305180202e+04 nan nan 1.14 1.167086621e+04 nan nan 1.16 1.038431830e+04 nan nan 1.18 9.184374999e+03 nan nan 1.20 8.063989103e+03 nan nan 1.22 7.016716146e+03 nan nan 1.24 6.036759653e+03 1.190305802e+04 nan 1.26 5.118856869e+03 1.070697347e+04 1.283909001e+04 1.28 4.258202577e+03 9.585005007e+03 1.161571612e+04 1.30 3.453114397e+03 8.531544998e+03 1.046766850e+04 1.32 2.777139896e+03 7.541493752e+03 9.389211027e+03 1.34 2.238915841e+03 6.610201979e+03 8.375117917e+03 1.36 1.809457556e+03 5.733431542e+03 7.420648827e+03 1.38 1.466022062e+03 4.907309303e+03 6.521466221e+03 1.40 1.190752420e+03 4.128278561e+03 5.673596112e+03 1.42 9.696071840e+02 3.398614374e+03 4.873396291e+03 1.44 7.915265787e+02 2.783737288e+03 4.117531175e+03 1.46 6.477765981e+02 2.284701951e+03 3.407457316e+03 1.48 5.314598452e+02 1.878909852e+03 2.806124567e+03 1.50 4.371686095e+02 1.548306729e+03 2.315238760e+03 1.52 3.605325307e+02 1.278430426e+03 1.913762835e+03 1.54 2.980670426e+02 1.057677763e+03 1.584818096e+03 1.56 2.469938765e+02 8.767308140e+02 1.314828518e+03 1.58 2.050941598e+02 7.281313218e+02 1.092839062e+03 1.60 1.705915150e+02 6.058675066e+02 9.099893823e+02 1.62 1.420623719e+02 5.050749483e+02 7.591046707e+02 1.64 1.183670358e+02 4.218208444e+02 6.343746061e+02 1.66 9.859351774e+01 3.529116683e+02 5.310922628e+02 1.68 8.201189192e+01 2.957491152e+02 4.454106197e+02 1.70 6.817462760e+01 2.482175137e+02 3.741913334e+02 1.72 5.665099380e+01 2.085938333e+02 3.148677745e+02 1.74 4.701524137e+01 1.754709377e+02 2.653387753e+02 1.76 3.892682918e+01 1.476971244e+02 2.238821449e+02 1.78 3.211430571e+01 1.243297428e+02 1.890855160e+02 1.80 2.635845296e+01 1.045975413e+02 1.597935632e+02 1.82 2.149143812e+01 8.789680981e+01 1.351019644e+02 1.84 1.737473645e+01 7.378235144e+01 1.142614447e+02 1.86 1.388423963e+01 6.196297410e+01 9.661694703e+01 1.88 1.091774610e+01 5.205658049e+01 8.162656377e+01 1.90 8.426244567e+00 4.373419745e+01 6.893850269e+01 1.92 6.352976776e+00 3.672560099e+01 5.825356233e+01 1.94 4.625207420e+00 3.080860645e+01 4.922756249e+01 1.96 3.182599817e+00 2.579923486e+01 4.157667475e+01 1.98 1.974717565e+00 2.154493701e+01 3.506717326e+01 2.00 9.598793154e-01 1.791916403e+01 2.950646787e+01 2.02 1.041965559e-01 1.481668308e+01 2.473603014e+01 2.04 -6.190897082e-01 1.214975389e+01 2.062599599e+01 2.06 -1.229750037e+00 9.845558600e+00 1.707107948e+01 2.08 -1.742693881e+00 7.844628858e+00 1.398723381e+01 2.10 -2.171355138e+00 6.099772450e+00 1.130853993e+01 2.12 -2.528119384e+00 4.590960508e+00 9.006599058e+00 2.14 -2.823891250e+00 3.300032450e+00 7.052003924e+00 2.16 -3.067948191e+00 2.196110435e+00 5.394162506e+00 2.18 -3.268167076e+00 1.253330280e+00 3.989697490e+00 2.20 -3.431470175e+00 4.501684695e-01 2.800567561e+00 2.22 -3.563792973e+00 -2.316950254e-01 1.793466739e+00 2.24 -3.669879187e+00 -8.090405194e-01 9.395296736e-01 2.26 -3.753678007e+00 -1.297410945e+00 2.139866619e-01 2.28 -3.818903068e+00 -1.710830914e+00 -4.042920478e-01 2.30 -3.869170718e+00 -2.061706338e+00 -9.332594926e-01 2.32 -3.908450935e+00 -2.360834527e+00 -1.387749342e+00 2.34 -3.940313024e+00 -2.617497056e+00 -1.779642147e+00 2.36 -3.966692857e+00 -2.839563073e+00 -2.118916589e+00 2.38 -3.988309548e+00 -3.033511140e+00 -2.413993408e+00 2.40 -4.004783193e+00 -3.204529062e+00 -2.671683119e+00 2.42 -4.014694553e+00 -3.356617913e+00 -2.897138957e+00 2.44 -4.016585079e+00 -3.492760584e+00 -3.094229428e+00 2.46 -4.009796107e+00 -3.615087196e+00 -3.265857459e+00 2.48 -3.994589308e+00 -3.724878726e+00 -3.413919890e+00 2.50 -3.972913787e+00 -3.822588037e+00 -3.539952749e+00 2.52 -3.945865863e+00 -3.908241226e+00 -3.645685088e+00 2.54 -3.913232803e+00 -3.982169587e+00 -3.733029197e+00 2.56 -3.875067243e+00 -4.044597620e+00 -3.804090688e+00 2.58 -3.831202798e+00 -4.095459772e+00 -3.861014586e+00 2.60 -3.781887848e+00 -4.134666175e+00 -3.906063382e+00 2.62 -3.728173170e+00 -4.162175085e+00 -3.941788373e+00 2.64 -3.671641442e+00 -4.178131668e+00 -3.970302333e+00 2.66 -3.613895205e+00 -4.183048926e+00 -3.992991989e+00 2.68 -3.556151221e+00 -4.178066840e+00 -4.010801225e+00 2.70 -3.499226265e+00 -4.164306019e+00 -4.024368055e+00 2.72 -3.443576065e+00 -4.142587547e+00 -4.034075075e+00 2.74 -3.389355633e+00 -4.114515335e+00 -4.040070050e+00 2.76 -3.336541043e+00 -4.081341611e+00 -4.042271311e+00 2.78 -3.284971415e+00 -4.043385029e+00 -4.040663681e+00 2.80 -3.234387404e+00 -4.001366751e+00 -4.035904728e+00 2.82 -3.184500231e+00 -3.956043830e+00 -4.027681361e+00 2.84 -3.135088150e+00 -3.908165872e+00 -4.014990164e+00 2.86 -3.086021245e+00 -3.858366534e+00 -3.997338054e+00 2.88 -3.037202585e+00 -3.806964696e+00 -3.974365440e+00 2.90 -2.988568271e+00 -3.753920333e+00 -3.946168903e+00 2.92 -2.940092839e+00 -3.699100330e+00 -3.913265783e+00 2.94 -2.891787129e+00 -3.642331882e+00 -3.876410171e+00 2.96 -2.843688973e+00 -3.583418051e+00 -3.836460211e+00 2.98 -2.795847461e+00 -3.522307386e+00 -3.794126390e+00 3.00 -2.748302553e+00 -3.459190809e+00 -3.749863455e+00 3.02 -2.701063053e+00 -3.394484471e+00 -3.703933367e+00 3.04 -2.654090711e+00 -3.328792666e+00 -3.656495076e+00 3.06 -2.607267576e+00 -3.262801512e+00 -3.607677161e+00 3.08 -2.560400440e+00 -3.197170165e+00 -3.557643714e+00 3.10 -2.513367331e+00 -3.132479023e+00 -3.506594556e+00 3.12 -2.466141450e+00 -3.069204808e+00 -3.454724997e+00 3.14 -2.418749037e+00 -3.007720084e+00 -3.402179594e+00 3.16 -2.371234840e+00 -2.948313936e+00 -3.348999877e+00 3.18 -2.323639618e+00 -2.891183722e+00 -3.295062259e+00 3.20 -2.275993186e+00 -2.836426609e+00 -3.240061795e+00 3.22 -2.228326458e+00 -2.784048087e+00 -3.183766733e+00 3.24 -2.180684759e+00 -2.733974082e+00 -3.126155102e+00 3.26 -2.133110759e+00 -2.686065173e+00 -3.067369154e+00 3.28 -2.085638277e+00 -2.640131971e+00 -3.007664322e+00 3.30 -2.038301955e+00 -2.595950552e+00 -2.947362024e+00 3.32 -1.991157691e+00 -2.553277331e+00 -2.886807243e+00 3.34 -1.944306256e+00 -2.511862973e+00 -2.826332357e+00 3.36 -1.897877113e+00 -2.471463917e+00 -2.766228742e+00 3.38 -1.852002461e+00 -2.431850889e+00 -2.706727981e+00 3.40 -1.806811764e+00 -2.392814124e+00 -2.647994818e+00 3.42 -1.762426785e+00 -2.354164904e+00 -2.590145701e+00 3.44 -1.718955105e+00 -2.315733063e+00 -2.533302668e+00 3.46 -1.676481811e+00 -2.277358328e+00 -2.477600222e+00 3.48 -1.635059650e+00 -2.238874735e+00 -2.423184334e+00 3.50 -1.594712158e+00 -2.200129127e+00 -2.370206801e+00 3.52 -1.555445066e+00 -2.161024086e+00 -2.318800251e+00 3.54 -1.517235830e+00 -2.121516434e+00 -2.269066969e+00 3.56 -1.480016762e+00 -2.081606075e+00 -2.221074067e+00 3.58 -1.443655396e+00 -2.041324515e+00 -2.174851389e+00 3.60 -1.407943341e+00 -2.000723598e+00 -2.130391735e+00 3.62 -1.372667119e+00 -1.959865271e+00 -2.087652916e+00 3.64 -1.337668524e+00 -1.918813273e+00 -2.046561415e+00 3.66 -1.302842284e+00 -1.877627656e+00 -2.007017109e+00 3.68 -1.268129600e+00 -1.836363255e+00 -1.968898828e+00 3.70 -1.233511810e+00 -1.795075734e+00 -1.932070441e+00 3.72 -1.199004042e+00 -1.753838359e+00 -1.896387066e+00 3.74 -1.164648971e+00 -1.712744692e+00 -1.861701196e+00 3.76 -1.130510726e+00 -1.671902575e+00 -1.827868497e+00 3.78 -1.096668727e+00 -1.631429194e+00 -1.794752976e+00 3.80 -1.063211416e+00 -1.591447813e+00 -1.762231319e+00 3.82 -1.030229880e+00 -1.552085823e+00 -1.730196282e+00 3.84 -9.978115256e-01 -1.513466796e+00 -1.698559367e+00 3.86 -9.660336615e-01 -1.475699577e+00 -1.667252356e+00 3.88 -9.349566167e-01 -1.438873353e+00 -1.636226846e+00 3.90 -9.046165639e-01 -1.403054785e+00 -1.605452070e+00 3.92 -8.750179775e-01 -1.368286571e+00 -1.574910777e+00 3.94 -8.461308685e-01 -1.334587729e+00 -1.544593121e+00 3.96 -8.179309181e-01 -1.301955863e+00 -1.514488454e+00 3.98 -7.904307041e-01 -1.270371586e+00 -1.484574750e+00 4.00 -7.636691473e-01 -1.239795764e+00 -1.454803955e+00 4.02 -7.376998353e-01 -1.210148583e+00 -1.425089416e+00 4.04 -7.125812614e-01 -1.181329809e+00 -1.395342548e+00 4.06 -6.883688677e-01 -1.153248367e+00 -1.365514680e+00 4.08 -6.651088554e-01 -1.125822110e+00 -1.335593733e+00 4.10 -6.428336116e-01 -1.098974622e+00 -1.305596265e+00 4.12 -6.215588569e-01 -1.072632123e+00 -1.275559698e+00 4.14 -6.012823054e-01 -1.046720412e+00 -1.245534880e+00 4.16 -5.819839624e-01 -1.021161868e+00 -1.215579201e+00 4.18 -5.636279898e-01 -9.958754296e-01 -1.185750477e+00 4.20 -5.461661221e-01 -9.707946644e-01 -1.156101826e+00 4.22 -5.295426789e-01 -9.458783449e-01 -1.126677797e+00 4.24 -5.136997055e-01 -9.211064788e-01 -1.097512034e+00 4.26 -4.985745030e-01 -8.964761169e-01 -1.068626948e+00 4.28 -4.840972125e-01 -8.719977739e-01 -1.040037357e+00 4.30 -4.701926103e-01 -8.476924258e-01 -1.011754413e+00 4.32 -4.567821321e-01 -8.235889887e-01 -9.837862826e-01 4.34 -4.437859902e-01 -7.997222484e-01 -9.561396950e-01 4.36 -4.311253171e-01 -7.761311522e-01 -9.288230672e-01 4.38 -4.187243690e-01 -7.528574578e-01 -9.018514092e-01 4.40 -4.065118212e-01 -7.299446401e-01 -8.752529687e-01 4.42 -3.944229560e-01 -7.074369930e-01 -8.490707384e-01 4.44 -3.824021857e-01 -6.853784450e-01 -8.233506468e-01 4.46 -3.704022911e-01 -6.638114377e-01 -7.981368430e-01 4.48 -3.583891282e-01 -6.427763095e-01 -7.734709404e-01 4.50 -3.463373392e-01 -6.223107513e-01 -7.493914412e-01 4.52 -3.342374444e-01 -6.024492831e-01 -7.259331704e-01 4.54 -3.220871777e-01 -5.832226071e-01 -7.031266919e-01 4.56 -3.099030803e-01 -5.646568854e-01 -6.809976558e-01 4.58 -2.977037071e-01 -5.467730198e-01 -6.595663429e-01 4.60 -2.855252633e-01 -5.295858603e-01 -6.388471632e-01 4.62 -2.734152492e-01 -5.131032111e-01 -6.188481427e-01 4.64 -2.614129939e-01 -4.973247727e-01 -5.995704085e-01 4.66 -2.495695984e-01 -4.822409801e-01 -5.810075882e-01 4.68 -2.379763455e-01 -4.678314338e-01 -5.631451536e-01 4.70 -2.265449921e-01 -4.540636190e-01 -5.459596827e-01 4.72 -2.152337850e-01 -4.408916196e-01 -5.294180210e-01 4.74 -2.045513792e-01 -4.282533807e-01 -5.134763426e-01 4.76 -1.948925581e-01 -4.160698169e-01 -4.980790901e-01 4.78 -1.862956630e-01 -4.042411639e-01 -4.831577306e-01 4.80 -1.783337824e-01 -3.926570866e-01 -4.686293944e-01 4.82 -1.706263780e-01 -3.812080916e-01 -4.543972592e-01 4.84 -1.626166974e-01 -3.698018015e-01 -4.403697433e-01 4.86 -1.540204418e-01 -3.583707786e-01 -4.264781467e-01 4.88 -1.448832105e-01 -3.468704566e-01 -4.126742400e-01 4.90 -1.354886095e-01 -3.352782294e-01 -3.989272334e-01 4.92 -1.260182153e-01 -3.235856539e-01 -3.852209665e-01 4.94 -1.165649681e-01 -3.117936909e-01 -3.715495311e-01 4.96 -1.071362124e-01 -2.999250566e-01 -3.579183001e-01 4.98 -9.783652484e-02 -2.880061418e-01 -3.443372319e-01 5.00 -8.883062781e-02 -2.760032569e-01 -3.308252685e-01 5.02 -8.021262320e-02 -2.639907915e-01 -3.174007654e-01 5.04 -7.202851860e-02 -2.520623864e-01 -3.040927583e-01 5.06 -6.429287487e-02 -2.403007438e-01 -2.909206073e-01 5.08 -5.700056018e-02 -2.287928331e-01 -2.779194894e-01 5.10 -5.013495158e-02 -2.175651178e-01 -2.651137817e-01 5.12 -4.367346442e-02 -2.064340361e-01 -2.525218284e-01 5.14 -3.759126397e-02 -1.954907493e-01 -2.401994336e-01 5.16 -3.186361759e-02 -1.848173041e-01 -2.280774054e-01 5.18 -2.646735616e-02 -1.744011505e-01 -2.160732239e-01 5.20 -2.138170096e-02 -1.644703957e-01 -2.045347774e-01 5.22 -1.658872213e-02 -1.547809775e-01 -1.937234464e-01 5.24 -1.207348677e-02 -1.451118679e-01 -1.838946263e-01 5.26 -7.824111037e-03 -1.354653512e-01 -1.749027762e-01 5.28 -3.831677055e-03 -1.255781742e-01 -1.661135912e-01 5.30 -9.014087499e-05 -1.152623719e-01 -1.571954744e-01 5.32 3.403801118e-03 -1.044622731e-01 -1.480463552e-01 5.34 6.650824146e-03 -9.332923101e-02 -1.385774794e-01 5.36 9.649081470e-03 -8.218223124e-02 -1.283832577e-01 5.38 1.239432798e-02 -7.126565000e-02 -1.173589868e-01 5.40 1.488121119e-02 -6.091633442e-02 -1.059041612e-01 5.42 1.710579587e-02 -5.139641288e-02 -9.439525139e-02 5.44 1.906609944e-02 -4.285109325e-02 -8.310707544e-02 5.46 2.076203255e-02 -3.533820069e-02 -7.242071627e-02 5.48 2.219535399e-02 -2.885062260e-02 -6.263000715e-02 5.50 2.336958386e-02 -2.333317530e-02 -5.386420477e-02 5.52 2.428991736e-02 -1.869579342e-02 -4.613371033e-02 5.54 2.496312847e-02 -1.483216526e-02 -3.937755051e-02 5.56 2.539746127e-02 -1.163577743e-02 -3.350193389e-02 5.58 2.560252190e-02 -9.005018214e-03 -2.839847794e-02 5.60 2.558915920e-02 -6.845826563e-03 -2.395574629e-02 5.62 2.536934760e-02 -5.073177231e-03 -2.006676314e-02 5.64 2.495606731e-02 -3.611699367e-03 -1.663352458e-02 5.66 2.436318960e-02 -2.395718983e-03 -1.356940793e-02 5.68 2.360535096e-02 -1.368898545e-03 -1.080007890e-02 5.70 2.269784510e-02 -4.835984249e-04 -8.263366910e-03 5.72 2.165650664e-02 2.998825433e-04 -5.908538624e-03 5.74 2.049759432e-02 1.014155173e-03 -3.695164901e-03 5.76 1.923769031e-02 1.685602652e-03 -1.591809230e-03 5.78 1.789357780e-02 2.335174874e-03 4.252712828e-04 5.80 1.648214236e-02 2.979194496e-03 2.373479238e-03 5.82 1.502025400e-02 3.630033886e-03 4.265040562e-03 5.84 1.352464673e-02 4.296713342e-03 6.108034138e-03 5.86 1.201180572e-02 4.985434856e-03 7.907300855e-03 5.88 1.049782614e-02 5.699973531e-03 9.665107593e-03 5.90 8.998273174e-03 6.441997828e-03 1.138167450e-02 5.92 7.528021574e-03 7.211237883e-03 1.305544801e-02 5.94 6.101075361e-03 8.005569868e-03 1.468321839e-02 5.96 4.730360066e-03 8.820944612e-03 1.625998463e-02 5.98 3.427497983e-03 9.651198919e-03 1.777862547e-02 6.00 2.202530162e-03 1.048768557e-02 1.922927675e-02