# 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--ipr1 # composition = UXe3 # 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 1.656978806e+04 nan nan 0.98 1.529021604e+04 nan nan 1.00 1.409132191e+04 nan nan 1.02 1.278962109e+04 nan nan 1.04 1.180444364e+04 nan nan 1.06 1.096074741e+04 1.564054116e+04 nan 1.08 1.024444617e+04 1.462379051e+04 1.633572382e+04 1.10 9.633958114e+03 1.369246996e+04 1.507218497e+04 1.12 9.109697826e+03 1.282671917e+04 1.406067333e+04 1.14 8.652324886e+03 1.201107556e+04 1.317639018e+04 1.16 8.244264074e+03 1.123408602e+04 1.239713333e+04 1.18 7.874510529e+03 1.039762367e+04 1.170429070e+04 1.20 7.534773061e+03 9.769699854e+03 1.108188012e+04 1.22 7.218040096e+03 9.220124582e+03 1.051657206e+04 1.24 6.917390478e+03 8.734836213e+03 9.995411306e+03 1.26 6.626052663e+03 8.302902818e+03 9.508455993e+03 1.28 6.339502939e+03 7.916310585e+03 9.049693873e+03 1.30 6.056546634e+03 7.565811697e+03 8.613710328e+03 1.32 5.776346644e+03 7.242838165e+03 8.195442333e+03 1.34 5.497987024e+03 6.941767395e+03 7.789002714e+03 1.36 5.221123752e+03 6.658934019e+03 7.341584865e+03 1.38 4.945087469e+03 6.391137638e+03 6.982956002e+03 1.40 4.669614230e+03 6.135182640e+03 6.651824624e+03 1.42 4.394602616e+03 5.887797955e+03 6.345902544e+03 1.44 4.119952631e+03 5.645768115e+03 6.061893623e+03 1.46 3.845595067e+03 5.406494965e+03 5.796713759e+03 1.48 3.571467115e+03 5.169273230e+03 5.547246902e+03 1.50 3.297506574e+03 4.933696960e+03 5.310437086e+03 1.52 3.023703091e+03 4.699371962e+03 5.083646358e+03 1.54 2.750095105e+03 4.466025217e+03 4.865192873e+03 1.56 2.401185479e+03 4.233448753e+03 4.654059773e+03 1.58 2.153614918e+03 4.001396785e+03 4.449248087e+03 1.60 1.932977963e+03 3.769719440e+03 4.249729515e+03 1.62 1.736524439e+03 3.538353822e+03 4.054424341e+03 1.64 1.562004771e+03 3.306811513e+03 3.862250982e+03 1.66 1.407194585e+03 3.040254471e+03 3.672090090e+03 1.68 1.269875594e+03 2.824623494e+03 3.483020913e+03 1.70 1.147859797e+03 2.620605914e+03 3.294736877e+03 1.72 1.038955901e+03 2.427245072e+03 3.107087105e+03 1.74 9.410077723e+02 2.243584784e+03 2.919952392e+03 1.76 8.520601022e+02 2.068697365e+03 2.733269432e+03 1.78 7.709826315e+02 1.901685776e+03 2.547028419e+03 1.80 6.968742267e+02 1.741647199e+03 2.361185806e+03 1.82 6.288111765e+02 1.587665658e+03 2.175587089e+03 1.84 5.658800050e+02 1.438811114e+03 1.990138849e+03 1.86 5.071721378e+02 1.294190067e+03 1.804803643e+03 1.88 4.518002766e+02 1.153229014e+03 1.619550972e+03 1.90 4.001177989e+02 1.018917617e+03 1.439431055e+03 1.92 3.300688819e+02 8.344622537e+02 1.179887000e+03 1.94 2.863852208e+02 7.205030289e+02 1.022496704e+03 1.96 2.476838672e+02 6.200411181e+02 8.823417412e+02 1.98 2.135908090e+02 5.319106038e+02 7.582228423e+02 2.00 1.837487785e+02 4.549540901e+02 6.489393658e+02 2.02 1.577866820e+02 3.880180622e+02 5.533070946e+02 2.04 1.353070626e+02 3.299538314e+02 4.701525964e+02 2.06 1.159303501e+02 2.797601807e+02 3.982942951e+02 2.08 9.926705498e+01 2.366150684e+02 3.365393016e+02 2.10 8.491084369e+01 1.996165644e+02 2.836815995e+02 2.12 7.250189298e+01 1.681029724e+02 2.385293787e+02 2.14 6.172460296e+01 1.411807834e+02 1.998900137e+02 2.16 5.222281163e+01 1.182236501e+02 1.668514480e+02 2.18 4.418721020e+01 9.885416671e+01 1.388811401e+02 2.20 3.737796245e+01 8.270769335e+01 1.154749366e+02 2.22 3.167025333e+01 6.939194597e+01 9.613714771e+01 2.24 2.693369981e+01 5.854064444e+01 8.038492795e+01 2.26 2.304918441e+01 4.981191904e+01 6.773802605e+01 2.28 1.990482655e+01 4.286781485e+01 5.771774813e+01 2.30 1.736008165e+01 3.737250584e+01 4.984300405e+01 2.32 1.531240463e+01 3.299387264e+01 4.363354104e+01 2.34 1.364054758e+01 2.940419136e+01 3.861201765e+01 2.36 1.221578045e+01 2.629352953e+01 3.431300006e+01 2.38 1.097976050e+01 2.353682975e+01 3.053241168e+01 2.40 9.918235518e+00 2.111372445e+01 2.723378271e+01 2.42 9.016078412e+00 1.891515359e+01 2.425684214e+01 2.44 8.255743002e+00 1.712352415e+01 2.186064930e+01 2.46 7.614926363e+00 1.561389993e+01 1.985817231e+01 2.48 7.068222377e+00 1.429484978e+01 1.820121223e+01 2.50 6.590131933e+00 1.317290088e+01 1.679372903e+01 2.52 6.160524238e+00 1.221484234e+01 1.560305390e+01 2.54 5.764663272e+00 1.137910949e+01 1.458436720e+01 2.56 5.393083486e+00 1.062191345e+01 1.368304641e+01 2.58 5.040873594e+00 9.907400993e+00 1.283498034e+01 2.60 4.712074849e+00 9.229537899e+00 1.200929382e+01 2.62 4.412460767e+00 8.593902477e+00 1.120092770e+01 2.64 4.142692069e+00 8.005721875e+00 1.041749579e+01 2.66 3.896550417e+00 7.465896813e+00 9.668197205e+00 2.68 3.668624126e+00 6.972199492e+00 8.962527439e+00 2.70 3.458886125e+00 6.517860367e+00 8.309552999e+00 2.72 3.268354697e+00 6.095820725e+00 7.717423915e+00 2.74 3.093611454e+00 5.702909381e+00 7.190613596e+00 2.76 2.934286173e+00 5.337380229e+00 6.726246749e+00 2.78 2.789513528e+00 5.000110170e+00 6.316957106e+00 2.80 2.655041503e+00 4.693899831e+00 5.946109032e+00 2.82 2.528473147e+00 4.419132140e+00 5.602325582e+00 2.84 2.407341738e+00 4.173979785e+00 5.276196841e+00 2.86 2.289705827e+00 3.957244419e+00 4.961625070e+00 2.88 2.176300640e+00 3.768256679e+00 4.657403118e+00 2.90 2.068760276e+00 3.605984827e+00 4.364252488e+00 2.92 1.969423673e+00 3.467735160e+00 4.083043321e+00 2.94 1.880980162e+00 3.350147677e+00 3.814245726e+00 2.96 1.806163281e+00 3.248828122e+00 3.557839457e+00 2.98 1.747373423e+00 3.158308918e+00 3.313903983e+00 3.00 1.704933453e+00 3.072316416e+00 3.084359435e+00 3.02 1.677619120e+00 2.984696496e+00 2.872236955e+00 3.04 1.662810668e+00 2.892730575e+00 2.680201802e+00 3.06 1.657533907e+00 2.797753982e+00 2.510362151e+00 3.08 1.657088928e+00 2.701981551e+00 2.364118389e+00 3.10 1.655810653e+00 2.608019003e+00 2.241392552e+00 3.12 1.651266667e+00 2.515042247e+00 2.138684591e+00 3.14 1.642695664e+00 2.423106031e+00 2.053762799e+00 3.16 1.629830541e+00 2.335208923e+00 1.983827821e+00 3.18 1.613407496e+00 2.254238841e+00 1.926122390e+00 3.20 1.594304155e+00 2.183012075e+00 1.878380089e+00 3.22 1.573125451e+00 2.124535427e+00 1.838983312e+00 3.24 1.550316132e+00 2.081421766e+00 1.806635001e+00 3.26 1.524894989e+00 2.045163887e+00 1.780151955e+00 3.28 1.495215498e+00 2.011315401e+00 1.758363627e+00 3.30 1.460210644e+00 1.978877221e+00 1.740093512e+00 3.32 1.419542753e+00 1.945887770e+00 1.724137108e+00 3.34 1.371806398e+00 1.910694346e+00 1.709082132e+00 3.36 1.320261927e+00 1.872479991e+00 1.693244746e+00 3.38 1.269520269e+00 1.831184474e+00 1.675644489e+00 3.40 1.222291756e+00 1.787287593e+00 1.655458397e+00 3.42 1.180693803e+00 1.741411946e+00 1.631969476e+00 3.44 1.146707401e+00 1.694019810e+00 1.604646474e+00 3.46 1.119074519e+00 1.645073144e+00 1.573291199e+00 3.48 1.096072015e+00 1.593783375e+00 1.538522245e+00 3.50 1.075779937e+00 1.538756346e+00 1.502275969e+00 3.52 1.055978994e+00 1.478397706e+00 1.467252174e+00 3.54 1.034367447e+00 1.411909651e+00 1.436289208e+00 3.56 1.008553641e+00 1.340924103e+00 1.412333425e+00 3.58 9.761112347e-01 1.269438428e+00 1.398176655e+00 3.60 9.377445900e-01 1.200396750e+00 1.387947906e+00 3.62 8.943185746e-01 1.135890809e+00 1.378149930e+00 3.64 8.452408209e-01 1.077838907e+00 1.369019302e+00 3.66 7.908139138e-01 1.028026673e+00 1.360604217e+00 3.68 7.324303965e-01 9.880260027e-01 1.352741237e+00 3.70 6.716655928e-01 9.579204762e-01 1.345079710e+00 3.72 6.100973675e-01 9.369055646e-01 1.337104050e+00 3.74 5.493071917e-01 9.230605093e-01 1.328374341e+00 3.76 4.908980237e-01 9.140570604e-01 1.318519877e+00 3.78 4.365132265e-01 9.074346438e-01 1.307226814e+00 3.80 3.878639999e-01 9.005492655e-01 1.294196227e+00 3.82 3.467578763e-01 8.936861859e-01 1.279202023e+00 3.84 3.147437485e-01 8.872302014e-01 1.262097718e+00 3.86 2.912727308e-01 8.803419172e-01 1.242777252e+00 3.88 2.753797299e-01 8.720481131e-01 1.221124849e+00 3.90 2.683808379e-01 8.613918454e-01 1.197144795e+00 3.92 2.705134910e-01 8.480051172e-01 1.170964761e+00 3.94 2.802702933e-01 8.318502210e-01 1.142775130e+00 3.96 2.949964100e-01 8.129005704e-01 1.112739884e+00 3.98 3.114133787e-01 7.911403844e-01 1.080875586e+00 4.00 3.260649285e-01 7.665663381e-01 1.046994003e+00 4.02 3.356972555e-01 7.391831217e-01 1.010661549e+00 4.04 3.384946584e-01 7.089971249e-01 9.711794013e-01 4.06 3.347737807e-01 6.760051854e-01 9.275867662e-01 4.08 3.255639696e-01 6.403777139e-01 8.789884834e-01 4.10 3.122866900e-01 6.027533651e-01 8.253554945e-01 4.12 2.964392197e-01 5.637203549e-01 7.671919348e-01 4.14 2.794095011e-01 5.239130027e-01 7.056873514e-01 4.16 2.623961591e-01 4.841706292e-01 6.426253379e-01 4.18 2.464087688e-01 4.454905840e-01 5.801268646e-01 4.20 2.323667273e-01 4.089655798e-01 5.203793472e-01 4.22 2.212936579e-01 3.756820253e-01 4.654398201e-01 4.24 2.134255393e-01 3.466007272e-01 4.171627535e-01 4.26 2.087502849e-01 3.224447423e-01 3.768443130e-01 4.28 2.074791942e-01 3.037866898e-01 3.452204313e-01 4.30 2.099499945e-01 2.908393550e-01 3.221137924e-01 4.32 2.165385548e-01 2.842671477e-01 3.060240015e-01 4.34 2.276275167e-01 2.850871263e-01 2.953349493e-01 4.36 2.435228395e-01 2.930638148e-01 2.884654752e-01 4.38 2.641973403e-01 3.070140860e-01 2.843919140e-01 4.40 2.885139566e-01 3.251532869e-01 2.831087147e-01 4.42 3.149603766e-01 3.454101646e-01 2.847864436e-01 4.44 3.428776952e-01 3.657077040e-01 2.881209876e-01 4.46 3.716913303e-01 3.841945953e-01 2.914825006e-01 4.48 4.007802913e-01 3.993171733e-01 2.931600163e-01 4.50 4.295025707e-01 4.099546887e-01 2.916418342e-01 4.52 4.573765509e-01 4.164092833e-01 2.865969854e-01 4.54 4.840635538e-01 4.199205190e-01 2.785533392e-01 4.56 5.092809593e-01 4.217672076e-01 2.682030649e-01 4.58 5.327809032e-01 4.230891491e-01 2.562586305e-01 4.60 5.542865229e-01 4.248115427e-01 2.433631973e-01 4.62 5.729968053e-01 4.276400792e-01 2.300518180e-01 4.64 5.877115260e-01 4.320720353e-01 2.167571334e-01 4.66 5.971907763e-01 4.381422067e-01 2.038469461e-01 4.68 6.002397383e-01 4.457092548e-01 1.916839466e-01 4.70 5.957937746e-01 4.547581838e-01 1.807075319e-01 4.72 5.830104171e-01 4.653152997e-01 1.714241851e-01 4.74 5.622643285e-01 4.768661669e-01 1.641576605e-01 4.76 5.352831236e-01 4.888714647e-01 1.593456826e-01 4.78 5.039856393e-01 5.009125813e-01 1.575999960e-01 4.80 4.701338094e-01 5.126300034e-01 1.596381115e-01 4.82 4.349202293e-01 5.236572498e-01 1.661798212e-01 4.84 3.993482915e-01 5.337693154e-01 1.778102101e-01 4.86 3.642898008e-01 5.427926927e-01 1.948208583e-01 4.88 3.304647934e-01 5.502370439e-01 2.170476226e-01 4.90 2.984364250e-01 5.552094219e-01 2.437282849e-01 4.92 2.685251743e-01 5.563974574e-01 2.734106143e-01 4.94 2.409128448e-01 5.525900687e-01 3.044679631e-01 4.96 2.157558693e-01 5.433387691e-01 3.358839970e-01 4.98 1.932014332e-01 5.284750537e-01 3.667705769e-01 5.00 1.735240409e-01 5.080544511e-01 3.963171914e-01 5.02 1.570385541e-01 4.828662427e-01 4.238086180e-01 5.04 1.439505374e-01 4.547926571e-01 4.486335508e-01 5.06 1.343125189e-01 4.254636900e-01 4.702885978e-01 5.08 1.254108235e-01 3.960444178e-01 4.883769304e-01 5.10 1.157685201e-01 3.672626622e-01 5.026000145e-01 5.12 1.058834924e-01 3.394866711e-01 5.127527233e-01 5.14 9.621246608e-02 3.128355327e-01 5.187347724e-01 5.16 8.716263690e-02 2.873629003e-01 5.208366843e-01 5.18 7.910786388e-02 2.631194248e-01 5.196493276e-01 5.20 7.252753481e-02 2.401889384e-01 5.158552321e-01 5.22 6.754049094e-02 2.186159725e-01 5.102081082e-01 5.24 6.388442668e-02 1.986575832e-01 5.035219890e-01 5.26 6.105572921e-02 1.807553826e-01 4.966596593e-01 5.28 5.845546797e-02 1.654399841e-01 4.905230430e-01 5.30 5.551865094e-02 1.532728601e-01 4.860471911e-01 5.32 5.180859337e-02 1.448142088e-01 4.841960718e-01 5.34 4.706545443e-02 1.406158192e-01 4.859622695e-01 5.36 4.120760067e-02 1.411329904e-01 4.921023434e-01 5.38 3.439098330e-02 1.454739026e-01 5.021222207e-01 5.40 2.697189590e-02 1.512349985e-01 5.151093774e-01 5.42 1.935071674e-02 1.578910742e-01 5.301019636e-01 5.44 1.193298445e-02 1.650126383e-01 5.460866469e-01 5.46 5.112059055e-03 1.721634215e-01 5.620080243e-01 5.48 -7.442734606e-04 1.789054802e-01 5.767758703e-01 5.50 -5.305042764e-03 1.848096241e-01 5.892873230e-01 5.52 -8.279902465e-03 1.894671968e-01 5.984543018e-01 5.54 -9.402237715e-03 1.925026529e-01 6.032347921e-01 5.56 -9.332701419e-03 1.935900272e-01 6.026763925e-01 5.58 -9.243356941e-03 1.925301012e-01 5.961017504e-01 5.60 -9.143091499e-03 1.893058143e-01 5.832624040e-01 5.62 -9.024254557e-03 1.839793219e-01 5.641228648e-01 5.64 -8.879183417e-03 1.766788732e-01 5.388466894e-01 5.66 -8.700162533e-03 1.675978981e-01 5.078110743e-01 5.68 -8.479275511e-03 1.569923628e-01 4.716157682e-01 5.70 -8.208294264e-03 1.451748787e-01 4.310820861e-01 5.72 -7.878531357e-03 1.325069773e-01 3.872446986e-01 5.74 -7.480665956e-03 1.193871922e-01 3.413288952e-01 5.76 -7.004620236e-03 1.062363390e-01 2.947168222e-01 5.78 -6.440335514e-03 9.349391900e-02 2.489397702e-01 5.80 -5.793217335e-03 8.181574918e-02 2.062203486e-01 5.82 -5.082406167e-03 7.181692126e-02 1.687200810e-01 5.84 -4.328090023e-03 6.376838205e-02 1.376441048e-01 5.86 -3.551340203e-03 5.763344394e-02 1.132928621e-01 5.88 -2.774257985e-03 5.313867104e-02 9.521879275e-02 5.90 -2.020040393e-03 4.985805989e-02 8.243322201e-02 5.92 -1.312954434e-03 4.729862331e-02 7.363375646e-02 5.94 -6.782449886e-04 4.497657224e-02 6.742341951e-02 5.96 -1.420055195e-04 4.247502809e-02 6.249593636e-02 5.98 2.690390653e-04 3.947749917e-02 5.776791288e-02 6.00 5.378305010e-04 3.581280382e-02 5.249974612e-02