# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = NbZr3 # 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 1.544929592e+02 nan nan 0.98 1.477634161e+02 nan nan 1.00 1.415930935e+02 nan nan 1.02 1.358819996e+02 nan nan 1.04 1.306367207e+02 nan nan 1.06 1.258176505e+02 1.504115025e+02 nan 1.08 1.212728960e+02 1.447608084e+02 1.541111849e+02 1.10 1.171179295e+02 1.394428834e+02 1.480390683e+02 1.12 1.133056729e+02 1.344940569e+02 1.423227220e+02 1.14 1.098593191e+02 1.299271843e+02 1.371184264e+02 1.16 1.066889581e+02 1.256826464e+02 1.324121575e+02 1.18 1.037191969e+02 1.216587249e+02 1.282632218e+02 1.20 1.009338880e+02 1.178078462e+02 1.243833228e+02 1.22 9.837166377e+01 1.141536465e+02 1.206375551e+02 1.24 9.602310189e+01 1.106634378e+02 1.169814403e+02 1.26 9.381145067e+01 1.074592616e+02 1.135058559e+02 1.28 9.166765285e+01 1.044854305e+02 1.103103387e+02 1.30 8.960613278e+01 1.017294181e+02 1.073861387e+02 1.32 8.764974826e+01 9.917327205e+01 1.046467898e+02 1.34 8.580487005e+01 9.682340120e+01 1.020570674e+02 1.36 8.410654027e+01 9.467093763e+01 9.961859858e+01 1.38 8.255705119e+01 9.267839862e+01 9.734914431e+01 1.40 8.114592187e+01 9.079565777e+01 9.526156526e+01 1.42 7.987245594e+01 8.900219595e+01 9.333950368e+01 1.44 7.872677320e+01 8.729627665e+01 9.161276982e+01 1.46 7.770163712e+01 8.571114989e+01 8.999162553e+01 1.48 7.678276785e+01 8.424680833e+01 8.843846212e+01 1.50 7.596520523e+01 8.287847549e+01 8.694421856e+01 1.52 7.523833137e+01 8.159046014e+01 8.550653650e+01 1.54 7.458519399e+01 8.038128440e+01 8.415124210e+01 1.56 7.398115460e+01 7.925627430e+01 8.286791328e+01 1.58 7.341988395e+01 7.823049259e+01 8.164164297e+01 1.60 7.291931694e+01 7.730988171e+01 8.045534909e+01 1.62 7.248939170e+01 7.648498815e+01 7.932941074e+01 1.64 7.207908993e+01 7.574159265e+01 7.829688357e+01 1.66 7.172962785e+01 7.506659232e+01 7.736481536e+01 1.68 7.134780440e+01 7.444412330e+01 7.653226905e+01 1.70 7.090389894e+01 7.386387061e+01 7.578925917e+01 1.72 7.041664382e+01 7.333473534e+01 7.512403781e+01 1.74 6.992008406e+01 7.283935745e+01 7.452374485e+01 1.76 6.944864224e+01 7.241551074e+01 7.397125480e+01 1.78 6.902278074e+01 7.202369104e+01 7.345057296e+01 1.80 6.863609463e+01 7.164785976e+01 7.294970052e+01 1.82 6.829857765e+01 7.127828192e+01 7.247390303e+01 1.84 6.798347820e+01 7.091273705e+01 7.202135978e+01 1.86 6.767609745e+01 7.054522079e+01 7.158435009e+01 1.88 6.736676724e+01 7.017382667e+01 7.115951213e+01 1.90 6.705791706e+01 6.979978710e+01 7.075597381e+01 1.92 6.675214880e+01 6.943204279e+01 7.036777988e+01 1.94 6.645690881e+01 6.908350383e+01 6.999170779e+01 1.96 6.617549775e+01 6.875844800e+01 6.962578683e+01 1.98 6.590419346e+01 6.845548473e+01 6.927350804e+01 2.00 6.357062058e+01 6.817434386e+01 6.895023036e+01 2.02 5.021526923e+01 6.786105560e+01 6.858769487e+01 2.04 4.160346832e+01 6.757596309e+01 6.829303128e+01 2.06 3.609430421e+01 6.728137810e+01 6.801104526e+01 2.08 2.912364062e+01 6.697855440e+01 6.774083437e+01 2.10 2.221542421e+01 6.667647806e+01 6.747749867e+01 2.12 1.676186949e+01 6.638375951e+01 6.721631566e+01 2.14 1.234988373e+01 6.610272353e+01 6.695277694e+01 2.16 8.750489437e+00 6.583140511e+01 6.668439856e+01 2.18 5.810040687e+00 6.556699136e+01 6.641184053e+01 2.20 3.403164713e+00 5.674807752e+01 6.613956494e+01 2.22 1.481368629e+00 4.262574819e+01 6.587466278e+01 2.24 -7.633987087e-02 3.135943479e+01 6.562258636e+01 2.26 -1.359256234e+00 2.321777859e+01 5.691096255e+01 2.28 -2.388009823e+00 1.725664845e+01 4.623155305e+01 2.30 -3.168094011e+00 1.288757268e+01 3.483039763e+01 2.32 -3.828429749e+00 9.720361298e+00 2.561487335e+01 2.34 -4.378001220e+00 7.364821829e+00 1.782807104e+01 2.36 -4.618383111e+00 5.521525093e+00 1.170470634e+01 2.38 -4.855945572e+00 3.993187049e+00 7.525274313e+00 2.40 -5.074913596e+00 2.594225849e+00 4.678015564e+00 2.42 -5.267545646e+00 1.335024803e+00 2.729041289e+00 2.44 -5.434372911e+00 2.549672546e-01 1.386259297e+00 2.46 -5.578333247e+00 -7.055512281e-01 4.419244137e-01 2.48 -5.704029202e+00 -1.532866124e+00 -2.714201069e-01 2.50 -5.815995047e+00 -2.213413485e+00 -8.619092417e-01 2.52 -5.917076253e+00 -2.803130445e+00 -1.392328848e+00 2.54 -6.008859433e+00 -3.380107426e+00 -1.894701669e+00 2.56 -6.092616036e+00 -3.953848245e+00 -2.366426113e+00 2.58 -6.169899322e+00 -4.404636064e+00 -2.814885111e+00 2.60 -6.241201903e+00 -4.784943620e+00 -3.243886278e+00 2.62 -6.306971404e+00 -4.987094727e+00 -3.654663677e+00 2.64 -6.367719642e+00 -5.207270303e+00 -4.053541080e+00 2.66 -6.421741809e+00 -5.424209445e+00 -4.444230590e+00 2.68 -6.466704426e+00 -5.626673713e+00 -4.625407988e+00 2.70 -6.503547330e+00 -5.808599156e+00 -4.795686882e+00 2.72 -6.532107853e+00 -5.966123490e+00 -4.973099591e+00 2.74 -6.552444603e+00 -6.102138952e+00 -5.148675953e+00 2.76 -6.566015056e+00 -6.218973462e+00 -5.320877245e+00 2.78 -6.573727961e+00 -6.319530443e+00 -5.491833963e+00 2.80 -6.576796118e+00 -6.405905739e+00 -5.650959830e+00 2.82 -6.576448190e+00 -6.479826438e+00 -5.797904299e+00 2.84 -6.573881091e+00 -6.542935908e+00 -5.933523462e+00 2.86 -6.569390209e+00 -6.596523265e+00 -6.058370213e+00 2.88 -6.561967282e+00 -6.642036292e+00 -6.172072109e+00 2.90 -6.550855899e+00 -6.681007920e+00 -6.273607318e+00 2.92 -6.535761001e+00 -6.714258541e+00 -6.361848165e+00 2.94 -6.516774898e+00 -6.742219567e+00 -6.436056399e+00 2.96 -6.494436223e+00 -6.765273410e+00 -6.496719416e+00 2.98 -6.469490157e+00 -6.783836512e+00 -6.545355600e+00 3.00 -6.442841345e+00 -6.798318123e+00 -6.583553127e+00 3.02 -6.415714486e+00 -6.808714718e+00 -6.613753248e+00 3.04 -6.389566958e+00 -6.814793997e+00 -6.634335534e+00 3.06 -6.364904105e+00 -6.816238303e+00 -6.639124640e+00 3.08 -6.341183565e+00 -6.813049894e+00 -6.625343068e+00 3.10 -6.317543609e+00 -6.805127389e+00 -6.595018624e+00 3.12 -6.293328347e+00 -6.791992755e+00 -6.554993303e+00 3.14 -6.267696928e+00 -6.774069564e+00 -6.513950266e+00 3.16 -6.239528788e+00 -6.752497277e+00 -6.480400566e+00 3.18 -6.207665257e+00 -6.728305207e+00 -6.458423824e+00 3.20 -6.171213096e+00 -6.702213790e+00 -6.445830824e+00 3.22 -6.131254289e+00 -6.673932941e+00 -6.441175788e+00 3.24 -6.086221828e+00 -6.642132213e+00 -6.442894155e+00 3.26 -6.035404585e+00 -6.606653593e+00 -6.449034419e+00 3.28 -5.978220943e+00 -6.568415648e+00 -6.458338631e+00 3.30 -5.914154746e+00 -6.528130613e+00 -6.465636961e+00 3.32 -5.843075157e+00 -6.486496576e+00 -6.470620366e+00 3.34 -5.767791717e+00 -6.443964624e+00 -6.474056580e+00 3.36 -5.685966396e+00 -6.400444875e+00 -6.476115939e+00 3.38 -5.593246484e+00 -6.355663745e+00 -6.476347903e+00 3.40 -5.485358722e+00 -6.309379146e+00 -6.474119570e+00 3.42 -5.358283396e+00 -6.261308675e+00 -6.468582417e+00 3.44 -5.208706952e+00 -6.211088953e+00 -6.458812095e+00 3.46 -5.041038047e+00 -6.158157546e+00 -6.443452129e+00 3.48 -4.856132308e+00 -6.101700969e+00 -6.421383323e+00 3.50 -4.648211943e+00 -6.040731331e+00 -6.392723172e+00 3.52 -4.413341783e+00 -5.974197774e+00 -6.358238417e+00 3.54 -4.148852513e+00 -5.901059434e+00 -6.318536178e+00 3.56 -3.854572380e+00 -5.820179265e+00 -6.273456687e+00 3.58 -3.531007607e+00 -5.733461323e+00 -6.221143998e+00 3.60 -3.179940431e+00 -5.645990827e+00 -6.162728296e+00 3.62 -2.803770686e+00 -5.557244635e+00 -6.099988429e+00 3.64 -2.410640718e+00 -5.467698076e+00 -6.032263625e+00 3.66 -2.010774133e+00 -5.377928571e+00 -5.958883620e+00 3.68 -1.613001838e+00 -5.288219074e+00 -5.879173580e+00 3.70 -1.259738594e+00 -5.198167469e+00 -5.792474119e+00 3.72 -8.778188278e-01 -5.107007140e+00 -5.697722529e+00 3.74 -5.270035080e-01 -5.013649899e+00 -5.602674609e+00 3.76 -2.086865310e-01 -4.916632398e+00 -5.506780613e+00 3.78 7.631402290e-02 -4.813605794e+00 -5.408517299e+00 3.80 3.288119834e-01 -4.701039035e+00 -5.306251710e+00 3.82 5.519533791e-01 -4.580478930e+00 -5.198383307e+00 3.84 7.494459797e-01 -4.450955172e+00 -5.083652468e+00 3.86 9.255573821e-01 -4.308516893e+00 -4.960974541e+00 3.88 1.084267527e+00 -4.148857762e+00 -4.829611913e+00 3.90 1.229077138e+00 -3.968236090e+00 -4.686122647e+00 3.92 1.363257814e+00 -3.762902355e+00 -4.525560105e+00 3.94 1.489726098e+00 -3.529647508e+00 -4.343628488e+00 3.96 1.610898802e+00 -3.265966306e+00 -4.136658077e+00 3.98 1.728507424e+00 -2.969236117e+00 -3.900613513e+00 4.00 1.843248780e+00 -2.638947284e+00 -3.632726826e+00 4.02 1.953655097e+00 -2.279189439e+00 -3.329517349e+00 4.04 2.055586847e+00 -1.895753548e+00 -2.988894228e+00 4.06 2.144396200e+00 -1.513520273e+00 -2.612637158e+00 4.08 2.215169540e+00 -1.102603409e+00 -2.209873934e+00 4.10 2.263164128e+00 -6.927320967e-01 -1.792548183e+00 4.12 2.284485972e+00 -3.067104028e-01 -1.406801722e+00 4.14 2.276423556e+00 7.755206480e-02 -9.842685510e-01 4.16 2.237739813e+00 4.334697873e-01 -5.938763511e-01 4.18 2.168915024e+00 7.541908040e-01 -2.407511859e-01 4.20 2.072316708e+00 1.035745191e+00 7.032523073e-02 4.22 1.952271973e+00 1.276520845e+00 3.331148026e-01 4.24 1.814445304e+00 1.477019949e+00 5.469106623e-01 4.26 1.664009185e+00 1.641401290e+00 7.197258411e-01 4.28 1.506530947e+00 1.774774684e+00 8.610094467e-01 4.30 1.348641919e+00 1.882059686e+00 9.797318317e-01 4.32 1.197314067e+00 1.967575602e+00 1.084194486e+00 4.34 1.059580157e+00 2.034816277e+00 1.182029207e+00 4.36 9.422582719e-01 2.086700421e+00 1.280165684e+00 4.38 8.516685808e-01 2.125583008e+00 1.384675716e+00 4.40 7.933362042e-01 2.153245899e+00 1.488707251e+00 4.42 7.716719836e-01 2.170904449e+00 1.579419176e+00 4.44 7.896806658e-01 2.179216622e+00 1.659934292e+00 4.46 8.488164734e-01 2.178284031e+00 1.733129755e+00 4.48 9.463868763e-01 2.167685802e+00 1.801395311e+00 4.50 1.073335867e+00 2.147245996e+00 1.865571366e+00 4.52 1.219702515e+00 2.117348351e+00 1.925551137e+00 4.54 1.375913463e+00 2.078783350e+00 1.981245848e+00 4.56 1.533324137e+00 2.032897053e+00 2.032606257e+00 4.58 1.684638426e+00 1.981510635e+00 2.079624384e+00 4.60 1.824146383e+00 1.926892883e+00 2.122334220e+00 4.62 1.947824681e+00 1.871713472e+00 2.160810972e+00 4.64 2.053306505e+00 1.818958175e+00 2.195170739e+00 4.66 2.139749153e+00 1.771817313e+00 2.225569155e+00 4.68 2.208235081e+00 1.733535254e+00 2.252199095e+00 4.70 2.261575828e+00 1.707232288e+00 2.275287932e+00 4.72 2.302022095e+00 1.695687373e+00 2.295094799e+00 4.74 2.331068684e+00 1.700568273e+00 2.311938392e+00 4.76 2.349535979e+00 1.720477332e+00 2.326171641e+00 4.78 2.357590852e+00 1.752551539e+00 2.338078116e+00 4.80 2.354784279e+00 1.793643083e+00 2.347866348e+00 4.82 2.340074092e+00 1.840587166e+00 2.355681513e+00 4.84 2.311840653e+00 1.890401862e+00 2.361619751e+00 4.86 2.267888231e+00 1.940438512e+00 2.365713227e+00 4.88 2.205976596e+00 1.988482057e+00 2.367924046e+00 4.90 2.125873635e+00 2.032804285e+00 2.368138709e+00 4.92 2.029826896e+00 2.072171996e+00 2.366160123e+00 4.94 1.921932287e+00 2.105816765e+00 2.361696280e+00 4.96 1.807662202e+00 2.133601855e+00 2.354345843e+00 4.98 1.693411559e+00 2.156345977e+00 2.343600035e+00 5.00 1.585974398e+00 2.175002268e+00 2.328962160e+00 5.02 1.492181649e+00 2.190333350e+00 2.309989500e+00 5.04 1.418596464e+00 2.202887357e+00 2.286291996e+00 5.06 1.371242547e+00 2.213021207e+00 2.257544229e+00 5.08 1.338546646e+00 2.220914544e+00 2.223497041e+00 5.10 1.306165195e+00 2.226574216e+00 2.183988253e+00 5.12 1.274525735e+00 2.229831128e+00 2.138952298e+00 5.14 1.243753163e+00 2.230330260e+00 2.088429809e+00 5.16 1.213888458e+00 2.227513332e+00 2.032573542e+00 5.18 1.184974249e+00 2.220613975e+00 1.971655381e+00 5.20 1.157054564e+00 2.209037174e+00 1.906068944e+00 5.22 1.130171218e+00 2.192694955e+00 1.836360562e+00 5.24 1.104321676e+00 2.172076735e+00 1.763739335e+00 5.26 1.079462902e+00 2.148178286e+00 1.690146006e+00 5.28 1.055550752e+00 2.122376909e+00 1.617852628e+00 5.30 1.032537581e+00 2.096346383e+00 1.549409582e+00 5.32 1.010373492e+00 2.071946961e+00 1.487565831e+00 5.34 9.889891171e-01 2.051088355e+00 1.435157188e+00 5.36 9.682157322e-01 2.035567048e+00 1.394996499e+00 5.38 9.478527841e-01 2.025469878e+00 1.369717787e+00 5.40 9.277025265e-01 2.016939829e+00 1.361590047e+00 5.42 9.075651668e-01 2.009778501e+00 1.372356023e+00 5.44 8.872409527e-01 2.003893587e+00 1.403009858e+00 5.46 8.665250730e-01 1.998881446e+00 1.453601450e+00 5.48 8.453533986e-01 1.993917151e+00 1.521968110e+00 5.50 8.239739109e-01 1.987803999e+00 1.602808143e+00 5.52 8.026656789e-01 1.979283493e+00 1.690384574e+00 5.54 7.816991787e-01 1.967167857e+00 1.779184621e+00 5.56 7.604142502e-01 1.950429878e+00 1.864199077e+00 5.58 7.375810602e-01 1.928271705e+00 1.941122250e+00 5.60 7.134774247e-01 1.900173440e+00 2.006499539e+00 5.62 6.884158889e-01 1.865922037e+00 2.057811361e+00 5.64 6.627179090e-01 1.825621721e+00 2.093504752e+00 5.66 6.367143943e-01 1.779689011e+00 2.112975171e+00 5.68 6.107452251e-01 1.728833435e+00 2.116508501e+00 5.70 5.851585878e-01 1.674028120e+00 2.105189930e+00 5.72 5.602544476e-01 1.616375593e+00 2.080744117e+00 5.74 5.359893978e-01 1.556485917e+00 2.044942573e+00 5.76 5.121899604e-01 1.494646106e+00 1.999203173e+00 5.78 4.886841175e-01 1.431023959e+00 1.944627749e+00 5.80 4.652979807e-01 1.365685073e+00 1.882042167e+00 5.82 4.418550573e-01 1.298604874e+00 1.812032660e+00 5.84 4.181768950e-01 1.229681101e+00 1.734979877e+00 5.86 3.940823675e-01 1.158741703e+00 1.651085970e+00 5.88 3.693881201e-01 1.085554477e+00 1.560401723e+00 5.90 3.439082021e-01 1.009834066e+00 1.462849282e+00 5.92 3.174540472e-01 9.312496126e-01 1.358244470e+00 5.94 2.898347471e-01 8.494334762e-01 1.246319599e+00 5.96 2.608738333e-01 7.640284407e-01 1.126800544e+00 5.98 2.307798077e-01 6.755706353e-01 1.000698939e+00 6.00 2.001472191e-01 5.855950356e-01 8.705385499e-01