# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 # composition = MoU3 # 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 2.130661719e+03 nan nan 0.98 1.970597913e+03 nan nan 1.00 1.859034463e+03 nan nan 1.02 1.771681708e+03 nan nan 1.04 1.693571967e+03 nan nan 1.06 1.618588107e+03 2.148359629e+03 nan 1.08 1.545998883e+03 2.000228706e+03 2.245479094e+03 1.10 1.475403556e+03 1.853930442e+03 2.134847292e+03 1.12 1.406553521e+03 1.712459836e+03 2.027175536e+03 1.14 1.338863703e+03 1.585085123e+03 1.921895181e+03 1.16 1.272289262e+03 1.462954970e+03 1.818117693e+03 1.18 1.206579134e+03 1.382399162e+03 1.715369194e+03 1.20 1.141486006e+03 1.326754969e+03 1.614159185e+03 1.22 1.076979302e+03 1.285609395e+03 1.513758676e+03 1.24 1.016325339e+03 1.250055697e+03 1.414146668e+03 1.26 9.734877921e+02 1.215948174e+03 1.315272607e+03 1.28 9.402019427e+02 1.182838471e+03 1.212964364e+03 1.30 9.122325918e+02 1.150907941e+03 1.142990177e+03 1.32 8.856398131e+02 1.120218076e+03 1.093905509e+03 1.34 8.593835493e+02 1.090134871e+03 1.058694905e+03 1.36 8.329914630e+02 1.060131817e+03 1.030365550e+03 1.38 8.066416187e+02 1.030115874e+03 1.003314875e+03 1.40 7.800720227e+02 1.000502321e+03 9.767571514e+02 1.42 7.533488369e+02 9.713998450e+02 9.510024934e+02 1.44 7.262849242e+02 9.424192873e+02 9.260640330e+02 1.46 6.988068211e+02 9.135549904e+02 9.015647034e+02 1.48 6.711437947e+02 8.846691989e+02 8.773893929e+02 1.50 6.435194172e+02 8.560151852e+02 8.535978867e+02 1.52 6.158645060e+02 8.276251162e+02 8.301150654e+02 1.54 5.881906884e+02 7.992936181e+02 8.066029214e+02 1.56 5.607256840e+02 7.708343771e+02 7.829318854e+02 1.58 5.338145594e+02 7.420730395e+02 7.592711679e+02 1.60 5.076218205e+02 7.130761576e+02 7.359388328e+02 1.62 4.819921231e+02 6.841114173e+02 7.130795791e+02 1.64 4.567653476e+02 6.553874199e+02 6.905314450e+02 1.66 4.317445169e+02 6.267514781e+02 6.677209118e+02 1.68 4.070721652e+02 5.986257107e+02 6.449786374e+02 1.70 3.826921373e+02 5.707532021e+02 6.220182114e+02 1.72 3.585333307e+02 5.429840124e+02 5.989929284e+02 1.74 3.344415026e+02 5.151031649e+02 5.758650603e+02 1.76 3.102962295e+02 4.870253173e+02 5.525378015e+02 1.78 2.860354237e+02 4.588186260e+02 5.289948460e+02 1.80 2.616560962e+02 4.306656908e+02 5.052207046e+02 1.82 2.372766009e+02 4.026505070e+02 4.812403217e+02 1.84 2.130171971e+02 3.747338459e+02 4.571787512e+02 1.86 1.889509410e+02 3.469117628e+02 4.332097167e+02 1.88 1.650606428e+02 3.192308696e+02 4.094702560e+02 1.90 1.413505241e+02 2.917377885e+02 3.859849616e+02 1.92 1.178032147e+02 2.635221443e+02 3.628217012e+02 1.94 9.439296365e+01 2.405504996e+02 3.400440673e+02 1.96 7.108206113e+01 2.203944956e+02 3.176080812e+02 1.98 4.520315586e+01 2.024570206e+02 2.954178566e+02 2.00 2.875341071e+01 1.861292618e+02 2.733745664e+02 2.02 1.742687132e+01 1.708276205e+02 2.514235191e+02 2.04 1.022708791e+01 1.560502403e+02 2.296132345e+02 2.06 6.163506170e+00 1.414451683e+02 2.079964592e+02 2.08 4.249300885e+00 1.269663338e+02 1.866058891e+02 2.10 3.502333386e+00 1.125360273e+02 1.653858162e+02 2.12 3.053813621e+00 9.812713714e+01 1.443269646e+02 2.14 2.662823503e+00 8.373046938e+01 1.234198886e+02 2.16 2.315434146e+00 6.937527866e+01 1.026612085e+02 2.18 1.979709628e+00 5.509692331e+01 8.205309540e+01 2.20 1.621013420e+00 4.112058505e+01 6.193376340e+01 2.22 1.211899008e+00 2.594726282e+01 3.990839416e+01 2.24 7.398409520e-01 1.682136992e+01 2.673316482e+01 2.26 2.332173078e-01 1.038460682e+01 1.736181201e+01 2.28 -2.707032794e-01 6.141006586e+00 1.105321186e+01 2.30 -9.017971845e-01 3.602011637e+00 7.137370517e+00 2.32 -1.484874215e+00 2.268405875e+00 4.962029969e+00 2.34 -2.009820958e+00 1.641788458e+00 3.887639304e+00 2.36 -2.470453260e+00 1.264018477e+00 3.249974384e+00 2.38 -2.868142022e+00 8.932446979e-01 2.647391871e+00 2.40 -3.206249251e+00 5.280151908e-01 2.051559281e+00 2.42 -3.489889556e+00 1.770097722e-01 1.462326172e+00 2.44 -3.723472755e+00 -1.627447358e-01 9.018238110e-01 2.46 -3.911903319e+00 -4.740017405e-01 3.825218281e-01 2.48 -4.060963420e+00 -7.590318176e-01 -8.523699658e-02 2.50 -4.178318175e+00 -1.040276575e+00 -4.941599323e-01 2.52 -4.270328435e+00 -1.314950194e+00 -8.437340227e-01 2.54 -4.341607333e+00 -1.608031134e+00 -1.134964215e+00 2.56 -4.398942927e+00 -1.972954130e+00 -1.411258664e+00 2.58 -4.446988751e+00 -2.342943503e+00 -1.699607465e+00 2.60 -4.489644475e+00 -2.722076254e+00 -1.924380949e+00 2.62 -4.533755854e+00 -3.061584037e+00 -2.107995998e+00 2.64 -4.579529110e+00 -3.355912818e+00 -2.274221639e+00 2.66 -4.619381909e+00 -3.607629661e+00 -2.446400130e+00 2.68 -4.644888944e+00 -3.820728538e+00 -2.646425901e+00 2.70 -4.646396452e+00 -3.999228686e+00 -2.881841442e+00 2.72 -4.622307758e+00 -4.148270731e+00 -3.135256952e+00 2.74 -4.582918356e+00 -4.270944914e+00 -3.384654051e+00 2.76 -4.529285330e+00 -4.370916070e+00 -3.607288932e+00 2.78 -4.464657206e+00 -4.452840387e+00 -3.787756435e+00 2.80 -4.390618852e+00 -4.521590556e+00 -3.942833963e+00 2.82 -4.308828700e+00 -4.579920544e+00 -4.076010412e+00 2.84 -4.222147587e+00 -4.628242372e+00 -4.187116826e+00 2.86 -4.134056079e+00 -4.665982950e+00 -4.277590239e+00 2.88 -4.048535708e+00 -4.692205397e+00 -4.349627537e+00 2.90 -3.969387173e+00 -4.706161493e+00 -4.404958700e+00 2.92 -3.899365805e+00 -4.709229815e+00 -4.445736507e+00 2.94 -3.840192892e+00 -4.703405872e+00 -4.473940168e+00 2.96 -3.792956145e+00 -4.690370723e+00 -4.490417060e+00 2.98 -3.757892728e+00 -4.671606972e+00 -4.494562935e+00 3.00 -3.732388443e+00 -4.648585861e+00 -4.486140694e+00 3.02 -3.714265746e+00 -4.622489509e+00 -4.464741569e+00 3.04 -3.703616931e+00 -4.593452232e+00 -4.430915843e+00 3.06 -3.699929423e+00 -4.560934253e+00 -4.386453370e+00 3.08 -3.701805570e+00 -4.524539255e+00 -4.334703884e+00 3.10 -3.706840939e+00 -4.484133068e+00 -4.280811920e+00 3.12 -3.708129185e+00 -4.440555164e+00 -4.228210864e+00 3.14 -3.699888427e+00 -4.393055535e+00 -4.178565348e+00 3.16 -3.679823531e+00 -4.338757984e+00 -4.134481703e+00 3.18 -3.647300143e+00 -4.275785049e+00 -4.098617473e+00 3.20 -3.602728508e+00 -4.204260037e+00 -4.073042056e+00 3.22 -3.547258356e+00 -4.127089254e+00 -4.058598058e+00 3.24 -3.483013958e+00 -4.049868685e+00 -4.054449314e+00 3.26 -3.411243636e+00 -3.975941367e+00 -4.058296586e+00 3.28 -3.332496089e+00 -3.905770433e+00 -4.067048384e+00 3.30 -3.247407703e+00 -3.839867747e+00 -4.077100127e+00 3.32 -3.156842301e+00 -3.778441173e+00 -4.084553450e+00 3.34 -3.057292499e+00 -3.721615804e+00 -4.085646490e+00 3.36 -2.948749973e+00 -3.668984330e+00 -4.077239041e+00 3.38 -2.832067012e+00 -3.619552920e+00 -4.056697567e+00 3.40 -2.707920220e+00 -3.572255233e+00 -4.022751899e+00 3.42 -2.577020092e+00 -3.525920438e+00 -3.975043248e+00 3.44 -2.440323644e+00 -3.479200060e+00 -3.913405742e+00 3.46 -2.300150373e+00 -3.431171784e+00 -3.837124284e+00 3.48 -2.159370512e+00 -3.380947938e+00 -3.745264133e+00 3.50 -2.022058496e+00 -3.327495929e+00 -3.638522863e+00 3.52 -1.891526726e+00 -3.269568283e+00 -3.518030851e+00 3.54 -1.769390157e+00 -3.206453637e+00 -3.387370177e+00 3.56 -1.657130754e+00 -3.138194595e+00 -3.253576774e+00 3.58 -1.555925240e+00 -3.063860460e+00 -3.126942977e+00 3.60 -1.466693439e+00 -2.982732023e+00 -3.009333529e+00 3.62 -1.389605202e+00 -2.894492768e+00 -2.899227965e+00 3.64 -1.323842300e+00 -2.799218766e+00 -2.798832916e+00 3.66 -1.268274017e+00 -2.696773763e+00 -2.709744767e+00 3.68 -1.221532779e+00 -2.586961700e+00 -2.632317869e+00 3.70 -1.180295312e+00 -2.473561537e+00 -2.566535663e+00 3.72 -1.140512222e+00 -2.362168254e+00 -2.512143017e+00 3.74 -1.098449626e+00 -2.257203205e+00 -2.468696718e+00 3.76 -1.051430274e+00 -2.163053919e+00 -2.435607717e+00 3.78 -9.981223422e-01 -2.084467536e+00 -2.412190738e+00 3.80 -9.380663243e-01 -2.025815342e+00 -2.397715883e+00 3.82 -8.714495425e-01 -1.982887201e+00 -2.391425401e+00 3.84 -7.985468747e-01 -1.952871121e+00 -2.392543584e+00 3.86 -7.190900679e-01 -1.934992382e+00 -2.400177599e+00 3.88 -6.350978391e-01 -1.927474000e+00 -2.412294472e+00 3.90 -5.487645808e-01 -1.927913929e+00 -2.426354620e+00 3.92 -4.620301083e-01 -1.933111916e+00 -2.440076761e+00 3.94 -3.766696082e-01 -1.939544582e+00 -2.451425191e+00 3.96 -2.943622891e-01 -1.943914005e+00 -2.458487096e+00 3.98 -2.168524340e-01 -1.943141745e+00 -2.459443971e+00 4.00 -1.457726021e-01 -1.934297805e+00 -2.452553544e+00 4.02 -8.253609523e-02 -1.914465266e+00 -2.436026917e+00 4.04 -2.698042839e-02 -1.880542687e+00 -2.407871698e+00 4.06 2.340716604e-02 -1.828996757e+00 -2.365698942e+00 4.08 7.115132554e-02 -1.756284252e+00 -2.307321143e+00 4.10 1.178170249e-01 -1.661963438e+00 -2.232964122e+00 4.12 1.633886669e-01 -1.547374617e+00 -2.142724603e+00 4.14 2.070663139e-01 -1.414103275e+00 -2.036458053e+00 4.16 2.477321921e-01 -1.264207192e+00 -1.914087205e+00 4.18 2.840557502e-01 -1.100436239e+00 -1.775816720e+00 4.20 3.146059018e-01 -9.263625769e-01 -1.622665393e+00 4.22 3.377292211e-01 -7.464165326e-01 -1.456489782e+00 4.24 3.508731534e-01 -5.658250309e-01 -1.279798949e+00 4.26 3.521486052e-01 -3.904668235e-01 -1.097163217e+00 4.28 3.414248058e-01 -2.260778141e-01 -9.155471589e-01 4.30 3.196747866e-01 -7.790767373e-02 -7.410294447e-01 4.32 2.874530352e-01 5.077063950e-02 -5.770873613e-01 4.34 2.452652061e-01 1.589491227e-01 -4.268866077e-01 4.36 1.939369157e-01 2.454569193e-01 -2.934512674e-01 4.38 1.351215935e-01 3.111880572e-01 -1.796079554e-01 4.40 7.217737911e-02 3.586402482e-01 -8.508435065e-02 4.42 1.011249203e-02 3.908508645e-01 -7.220740749e-03 4.44 -4.526621000e-02 4.112098494e-01 5.387135729e-02 4.46 -8.865965869e-02 4.228382582e-01 9.843691441e-02 4.48 -1.157716136e-01 4.282897358e-01 1.272091293e-01 4.50 -1.237410304e-01 4.294385782e-01 1.410002186e-01 4.52 -1.120850067e-01 4.275998622e-01 1.417105057e-01 4.54 -8.251738524e-02 4.235427176e-01 1.319912792e-01 4.56 -3.876208997e-02 4.176648838e-01 1.145803620e-01 4.58 1.342336000e-02 4.102810569e-01 9.241699289e-02 4.60 6.762575176e-02 4.017776554e-01 6.857024858e-02 4.62 1.175052712e-01 3.926357013e-01 4.603055746e-02 4.64 1.575982842e-01 3.833432868e-01 2.765726110e-02 4.66 1.837487889e-01 3.745021076e-01 1.628746787e-02 4.68 1.933083594e-01 3.667169676e-01 1.474792883e-02 4.70 1.852017605e-01 3.604046345e-01 2.588328921e-02 4.72 1.598493641e-01 3.555395492e-01 5.183154477e-02 4.74 1.188670449e-01 3.514480699e-01 9.144352202e-02 4.76 6.544665381e-02 3.473901497e-01 1.426935535e-01 4.78 4.211759817e-03 3.428879800e-01 2.032969374e-01 4.80 -5.952928545e-02 3.378134845e-01 2.702266035e-01 4.82 -1.203855030e-01 3.323195466e-01 3.393711991e-01 4.84 -1.735706278e-01 3.267935810e-01 4.059666716e-01 4.86 -2.151533634e-01 3.218217739e-01 4.652095196e-01 4.88 -2.420290380e-01 3.183882189e-01 5.129540631e-01 4.90 -2.519909765e-01 3.178505344e-01 5.464136542e-01 4.92 -2.454597838e-01 3.218003680e-01 5.647244901e-01 4.94 -2.241279933e-01 3.313127670e-01 5.692445175e-01 4.96 -1.898306018e-01 3.461334053e-01 5.624965249e-01 4.98 -1.448643755e-01 3.652889005e-01 5.469356852e-01 5.00 -9.236587643e-02 3.872870070e-01 5.247435354e-01 5.02 -3.599851514e-02 4.098569481e-01 4.977492091e-01 5.04 2.061944769e-02 4.300104823e-01 4.673949370e-01 5.06 7.400236292e-02 4.455122927e-01 4.347312957e-01 5.08 1.240246453e-01 4.551614777e-01 4.004306279e-01 5.10 1.709787653e-01 4.587372725e-01 3.648104954e-01 5.12 2.128903274e-01 4.568108536e-01 3.278584232e-01 5.14 2.479811169e-01 4.504761233e-01 2.892803881e-01 5.16 2.747089418e-01 4.411082117e-01 2.489494220e-01 5.18 2.918156950e-01 4.300348730e-01 2.070054166e-01 5.20 2.986413433e-01 4.181750095e-01 1.636105636e-01 5.22 2.958757575e-01 4.057919194e-01 1.189482758e-01 5.24 2.853412003e-01 3.925989774e-01 7.322170669e-02 5.26 2.695067661e-01 3.781138704e-01 2.665445331e-02 5.28 2.509921284e-01 3.619515918e-01 -2.050937472e-02 5.30 2.321461648e-01 3.440384436e-01 -6.800749574e-02 5.32 2.147689720e-01 3.247422494e-01 -1.155627189e-01 5.34 2.000039528e-01 3.048984189e-01 -1.628855990e-01 5.36 1.883943157e-01 2.857469691e-01 -2.095193524e-01 5.38 1.799117194e-01 2.682517395e-01 -2.541711965e-01 5.40 1.740246274e-01 2.517439919e-01 -2.952178566e-01 5.42 1.701904721e-01 2.366946538e-01 -3.309818322e-01 5.44 1.678747223e-01 2.236657566e-01 -3.597790062e-01 5.46 1.665443067e-01 2.131878040e-01 -3.799917375e-01 5.48 1.656627555e-01 2.057354634e-01 -3.901284990e-01 5.50 1.646926244e-01 2.016955552e-01 -3.889127515e-01 5.52 1.630842938e-01 2.013341989e-01 -3.753729156e-01 5.54 1.602918390e-01 2.047652787e-01 -3.489279869e-01 5.56 1.563643014e-01 2.119154842e-01 -3.094878297e-01 5.58 1.518915207e-01 2.223896674e-01 -2.579014402e-01 5.60 1.468792186e-01 2.353929085e-01 -1.962513080e-01 5.62 1.413230264e-01 2.499719121e-01 -1.270765545e-01 5.64 1.352160073e-01 2.650726716e-01 -5.320428332e-02 5.66 1.285494999e-01 2.795721791e-01 2.232915007e-02 5.68 1.213141451e-01 2.923127783e-01 9.636433594e-02 5.70 1.135006003e-01 3.021398138e-01 1.657180891e-01 5.72 1.051007385e-01 3.079406754e-01 2.272849112e-01 5.74 9.610840795e-02 3.086862747e-01 2.781504816e-01 5.76 8.652074626e-02 3.034742507e-01 3.157079605e-01 5.78 7.634389352e-02 2.915764537e-01 3.377649261e-01 5.80 6.568205303e-02 2.726365231e-01 3.426157830e-01 5.82 5.473336185e-02 2.470277544e-01 3.301184927e-01 5.84 4.371660495e-02 2.158328614e-01 3.020741137e-01 5.86 3.286396152e-02 1.806573856e-01 2.617496054e-01 5.88 2.241586213e-02 1.434109763e-01 2.132905492e-01 5.90 1.261560196e-02 1.060878432e-01 1.611253496e-01 5.92 3.704724229e-03 7.057675228e-02 1.094422016e-01 5.94 -4.080404633e-03 3.852503254e-02 6.180633168e-02 5.96 -1.051034677e-02 1.127345809e-02 2.096409569e-02 5.98 -1.536258170e-02 -1.014087118e-02 -1.119417825e-02 6.00 -1.847497678e-02 -2.510321690e-02 -3.362819884e-02