# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb # implementation = 2017--Smirnova-D-E--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 1.010848756e+05 nan nan 0.98 3.174268837e+04 nan nan 1.00 1.002299926e+04 nan nan 1.02 3.215621621e+03 nan nan 1.04 1.078218438e+03 nan nan 1.06 4.035588156e+02 1.553155263e+04 nan 1.08 1.872159284e+02 5.281837366e+03 7.085192086e+06 1.10 1.148568885e+02 1.845961541e+03 2.745542862e+06 1.12 8.784424400e+01 6.906443453e+02 1.063952528e+06 1.14 7.540788663e+01 2.988748202e+02 4.123439156e+05 1.16 6.782553460e+01 1.629775847e+02 1.598454249e+05 1.18 6.207119841e+01 1.129952506e+02 6.199942495e+04 1.20 5.716806079e+01 9.211489467e+01 2.408044928e+04 1.22 5.278040028e+01 8.130325738e+01 9.383162105e+03 1.24 4.871900142e+01 7.402682078e+01 3.684390630e+03 1.26 4.493610311e+01 6.827915802e+01 1.472785494e+03 1.28 4.139074238e+01 6.326282325e+01 6.127360731e+02 1.30 3.808716347e+01 5.866570464e+01 2.766407463e+02 1.32 3.503086880e+01 5.437150450e+01 1.438016366e+02 1.34 3.220761557e+01 5.041370865e+01 8.991056749e+01 1.36 2.961829488e+01 4.679499480e+01 6.678008354e+01 1.38 2.725740982e+01 4.346166041e+01 5.574692557e+01 1.40 2.509021703e+01 4.034269444e+01 4.953430533e+01 1.42 2.310403582e+01 3.743154779e+01 4.525206961e+01 1.44 2.130909673e+01 3.474089067e+01 4.187341768e+01 1.46 1.969080354e+01 3.227472744e+01 3.893733586e+01 1.48 1.820671849e+01 2.999573698e+01 3.626000618e+01 1.50 1.682929923e+01 2.785357046e+01 3.375541056e+01 1.52 1.556761543e+01 2.584102509e+01 3.139138824e+01 1.54 1.441505910e+01 2.397628117e+01 2.918155941e+01 1.56 1.333851244e+01 2.225818534e+01 2.710789957e+01 1.58 1.230540563e+01 2.068484600e+01 2.513769142e+01 1.60 1.131343478e+01 1.923942364e+01 2.323754308e+01 1.62 1.038431618e+01 1.789068016e+01 2.142487012e+01 1.64 9.468425953e+00 1.661391175e+01 1.974342078e+01 1.66 8.667531522e+00 1.540085641e+01 1.821449571e+01 1.68 7.892729702e+00 1.424318040e+01 1.683498783e+01 1.70 7.128204798e+00 1.314097163e+01 1.557939700e+01 1.72 6.377922231e+00 1.211549890e+01 1.441438928e+01 1.74 5.657541798e+00 1.114348500e+01 1.333444894e+01 1.76 4.977053087e+00 1.029481898e+01 1.234379829e+01 1.78 4.345143785e+00 9.502765284e+00 1.142618264e+01 1.80 3.739295869e+00 8.745875146e+00 1.056967127e+01 1.82 3.192858510e+00 8.018623904e+00 9.773774457e+00 1.84 2.670384175e+00 7.331490641e+00 9.028945091e+00 1.86 2.166950615e+00 6.683873694e+00 8.321624807e+00 1.88 1.686904174e+00 6.067447453e+00 7.640946706e+00 1.90 1.232517336e+00 5.475045776e+00 6.990558238e+00 1.92 8.060274762e-01 4.905891882e+00 6.368170631e+00 1.94 4.099846792e-01 4.364533973e+00 5.775017365e+00 1.96 4.520004778e-02 3.854126085e+00 5.213432159e+00 1.98 -2.920843973e-01 3.376904816e+00 4.692516037e+00 2.00 -6.086892195e-01 2.939524921e+00 4.230276471e+00 2.02 -9.323692058e-01 2.460520080e+00 3.709601731e+00 2.04 -1.231586020e+00 2.047935997e+00 3.292284558e+00 2.06 -1.521475652e+00 1.638005406e+00 2.883124221e+00 2.08 -1.800942230e+00 1.231794960e+00 2.480905512e+00 2.10 -2.067821151e+00 8.418652592e-01 2.094299729e+00 2.12 -2.321668169e+00 4.717594788e-01 1.720616368e+00 2.14 -2.562297201e+00 1.209876238e-01 1.356435074e+00 2.16 -2.788033353e+00 -2.136409291e-01 9.984569047e-01 2.18 -2.997340675e+00 -5.359529139e-01 6.458557409e-01 2.20 -3.189053774e+00 -8.501962159e-01 3.031145761e-01 2.22 -3.359578844e+00 -1.154532270e+00 -2.340833643e-02 2.24 -3.509874849e+00 -1.447845647e+00 -3.285503198e-01 2.26 -3.645437628e+00 -1.728595956e+00 -6.081499426e-01 2.28 -3.771340098e+00 -1.996235519e+00 -8.653742158e-01 2.30 -3.890780078e+00 -2.248553511e+00 -1.109079588e+00 2.32 -4.020903653e+00 -2.481524240e+00 -1.348176723e+00 2.34 -4.156066958e+00 -2.694136783e+00 -1.591418843e+00 2.36 -4.281128513e+00 -2.887663140e+00 -1.838640741e+00 2.38 -4.399629890e+00 -3.064773192e+00 -2.080083078e+00 2.40 -4.598372216e+00 -3.231273378e+00 -2.315018727e+00 2.42 -4.825617950e+00 -3.389253810e+00 -2.542508821e+00 2.44 -5.037065214e+00 -3.538465578e+00 -2.761419001e+00 2.46 -5.231592273e+00 -3.682995377e+00 -2.970908456e+00 2.48 -5.409385614e+00 -3.823615313e+00 -3.170860403e+00 2.50 -5.571792924e+00 -3.956397291e+00 -3.361495585e+00 2.52 -5.719811669e+00 -4.120850124e+00 -3.542553039e+00 2.54 -5.853637502e+00 -4.278326633e+00 -3.714297773e+00 2.56 -5.973177712e+00 -4.461581088e+00 -3.875138879e+00 2.58 -6.078727202e+00 -4.639012909e+00 -4.023924273e+00 2.60 -6.170601406e+00 -4.800481520e+00 -4.159403771e+00 2.62 -6.249687614e+00 -4.983493406e+00 -4.281336849e+00 2.64 -6.318201336e+00 -5.182046406e+00 -4.389774894e+00 2.66 -6.377511425e+00 -5.361392651e+00 -4.484643395e+00 2.68 -6.428476847e+00 -5.523493870e+00 -4.587976962e+00 2.70 -6.473278398e+00 -5.669411556e+00 -4.782990820e+00 2.72 -6.512767809e+00 -5.799379707e+00 -4.969908230e+00 2.74 -6.544861248e+00 -5.914950238e+00 -5.152364606e+00 2.76 -6.569359094e+00 -6.017854895e+00 -5.331781352e+00 2.78 -6.586136583e+00 -6.109392404e+00 -5.507243500e+00 2.80 -6.594258393e+00 -6.190683305e+00 -5.671122063e+00 2.82 -6.594010287e+00 -6.262821299e+00 -5.819478731e+00 2.84 -6.586135731e+00 -6.326851476e+00 -5.950518128e+00 2.86 -6.571544515e+00 -6.383725897e+00 -6.064169355e+00 2.88 -6.551237415e+00 -6.434123233e+00 -6.161966059e+00 2.90 -6.525970574e+00 -6.478508144e+00 -6.246253336e+00 2.92 -6.495874974e+00 -6.517019598e+00 -6.319337890e+00 2.94 -6.460498759e+00 -6.549649315e+00 -6.382972820e+00 2.96 -6.419521473e+00 -6.576414088e+00 -6.438171072e+00 2.98 -6.372375545e+00 -6.597405715e+00 -6.485517941e+00 3.00 -6.318360174e+00 -6.612904916e+00 -6.525538300e+00 3.02 -6.256870764e+00 -6.623043061e+00 -6.558982862e+00 3.04 -6.187075351e+00 -6.627784327e+00 -6.586787411e+00 3.06 -6.108868128e+00 -6.627093571e+00 -6.609928191e+00 3.08 -6.022212393e+00 -6.620839901e+00 -6.629184076e+00 3.10 -5.927212408e+00 -6.608760724e+00 -6.645131484e+00 3.12 -5.823047343e+00 -6.589633277e+00 -6.656723036e+00 3.14 -5.709228938e+00 -6.563453990e+00 -6.662726973e+00 3.16 -5.587430157e+00 -6.531680292e+00 -6.662627929e+00 3.18 -5.460112995e+00 -6.495728264e+00 -6.655977182e+00 3.20 -5.328713623e+00 -6.456891902e+00 -6.642608955e+00 3.22 -5.194366835e+00 -6.416306482e+00 -6.622434145e+00 3.24 -5.058260906e+00 -6.374712636e+00 -6.595492501e+00 3.26 -4.921532371e+00 -6.330018134e+00 -6.562041389e+00 3.28 -4.785460777e+00 -6.280716266e+00 -6.522694622e+00 3.30 -4.651237894e+00 -6.226311514e+00 -6.478627118e+00 3.32 -4.519180294e+00 -6.166247318e+00 -6.430839263e+00 3.34 -4.388439640e+00 -6.099911243e+00 -6.379357449e+00 3.36 -4.314435735e+00 -6.026771635e+00 -6.323973747e+00 3.38 -4.234547223e+00 -5.946790915e+00 -6.264299329e+00 3.40 -4.147474156e+00 -5.860138506e+00 -6.199788722e+00 3.42 -4.051689713e+00 -5.767071240e+00 -6.129718666e+00 3.44 -3.945686968e+00 -5.667930180e+00 -6.053164811e+00 3.46 -3.826552710e+00 -5.563184583e+00 -5.969504271e+00 3.48 -3.691373747e+00 -5.453291060e+00 -5.878895938e+00 3.50 -3.538193812e+00 -5.337346455e+00 -5.781456898e+00 3.52 -3.365443958e+00 -5.214147943e+00 -5.677424197e+00 3.54 -3.172058952e+00 -5.082200577e+00 -5.566702699e+00 3.56 -2.958814230e+00 -4.940486881e+00 -5.448742666e+00 3.58 -2.731472519e+00 -4.788499235e+00 -5.322665599e+00 3.60 -2.496468960e+00 -4.626190901e+00 -5.189895855e+00 3.62 -2.259888367e+00 -4.453900926e+00 -5.052351090e+00 3.64 -2.027394226e+00 -4.272843637e+00 -4.910791063e+00 3.66 -1.803974105e+00 -4.084702034e+00 -4.766058534e+00 3.68 -1.593696181e+00 -3.892202392e+00 -4.619049542e+00 3.70 -1.399686381e+00 -3.708189450e+00 -4.470742337e+00 3.72 -1.224210177e+00 -3.625993046e+00 -4.329508362e+00 3.74 -1.068690958e+00 -3.546091759e+00 -4.274132379e+00 3.76 -9.336246597e-01 -3.467488328e+00 -4.215041042e+00 3.78 -8.187688324e-01 -3.388029637e+00 -4.152345443e+00 3.80 -7.224567364e-01 -3.305294262e+00 -4.084929514e+00 3.82 -6.413794250e-01 -3.218171700e+00 -4.011509035e+00 3.84 -5.725990538e-01 -3.125103402e+00 -3.930573293e+00 3.86 -5.136452163e-01 -3.024017685e+00 -3.840332467e+00 3.88 -4.625866369e-01 -2.912905570e+00 -3.738865465e+00 3.90 -4.178795274e-01 -2.790395435e+00 -3.624654613e+00 3.92 -3.781236198e-01 -2.656018535e+00 -3.496351374e+00 3.94 -3.420439129e-01 -2.511186563e+00 -3.352770480e+00 3.96 -3.084765141e-01 -2.358044081e+00 -3.193021847e+00 3.98 -2.763433315e-01 -2.198814641e+00 -3.018237434e+00 4.00 -2.446954812e-01 -2.035902020e+00 -2.832194492e+00 4.02 -2.131048094e-01 -1.871926408e+00 -2.639409043e+00 4.04 -1.819881967e-01 -1.709458005e+00 -2.444551219e+00 4.06 -1.518253238e-01 -1.550927005e+00 -2.251754938e+00 4.08 -1.229904799e-01 -1.398561202e+00 -2.064221173e+00 4.10 -9.575279457e-02 -1.254343398e+00 -1.884671712e+00 4.12 -7.034854168e-02 -1.119994200e+00 -1.715354788e+00 4.14 -4.699228902e-02 -9.968832405e-01 -1.558041832e+00 4.16 -2.588070965e-02 -8.858920049e-01 -1.414022375e+00 4.18 -7.200310126e-03 -7.868668298e-01 -1.284143858e+00 4.20 8.869130689e-03 -6.991584519e-01 -1.168844339e+00 4.22 2.214851655e-02 -6.221337333e-01 -1.068227043e+00 4.24 3.250379325e-02 -5.550926288e-01 -9.818691090e-01 4.26 3.992442189e-02 -4.968517398e-01 -9.080335773e-01 4.28 4.459977910e-02 -4.462729216e-01 -8.446916215e-01 4.30 4.698230445e-02 -4.024014076e-01 -7.899931606e-01 4.32 4.752649991e-02 -3.643842394e-01 -7.423257990e-01 4.34 4.666183409e-02 -3.313787519e-01 -7.002553205e-01 4.36 4.485046211e-02 -3.026228378e-01 -6.624804535e-01 4.38 4.251851469e-02 -2.774296477e-01 -6.277990298e-01 4.40 4.007748613e-02 -2.551698167e-01 -5.955397075e-01 4.42 3.794235261e-02 -2.352579091e-01 -5.653171708e-01 4.44 3.653903876e-02 -2.171423975e-01 -5.361914983e-01 4.46 3.637082525e-02 -2.002977008e-01 -5.072675497e-01 4.48 3.775315643e-02 -1.842389431e-01 -4.777374761e-01 4.50 3.960535548e-02 -1.687740764e-01 -4.473663944e-01 4.52 4.040193821e-02 -1.539164912e-01 -4.163146032e-01 4.54 4.224358738e-02 -1.396161381e-01 -3.847457869e-01 4.56 5.006890298e-02 -1.257469127e-01 -3.528176307e-01 4.58 7.024851557e-02 -1.121821266e-01 -3.206817870e-01 4.60 1.089740005e-01 -9.879801514e-02 -2.884832202e-01 4.62 1.703777586e-01 -8.547358230e-02 -2.563606890e-01 4.64 2.547725207e-01 -7.209052102e-02 -2.244463526e-01 4.66 3.574117822e-01 -5.853359679e-02 -1.928662591e-01 4.68 4.701670464e-01 -4.469047801e-02 -1.617400887e-01 4.70 5.864612602e-01 -3.045283980e-02 -1.311823611e-01 4.72 7.006372357e-01 -1.571647808e-02 -1.013022459e-01 4.74 8.076014576e-01 -4.123760579e-04 -7.221249341e-02 4.76 9.024013381e-01 1.530129777e-02 -4.403437603e-02 4.78 9.809033355e-01 3.114916297e-02 -1.688064135e-02 4.80 1.039996588e+00 4.675469905e-02 9.144795359e-03 4.82 1.077661745e+00 5.960009810e-02 3.394582140e-02 4.84 1.092973987e+00 1.068933850e-01 5.743324886e-02 4.86 1.086057090e+00 2.366210167e-01 7.952450035e-02 4.88 1.058372953e+00 4.870787553e-01 1.001125743e-01 4.90 1.013495616e+00 8.791050391e-01 1.163163987e-01 4.92 9.563287159e-01 1.410169182e+00 1.494985778e-01 4.94 8.918234955e-01 2.050626058e+00 3.087704410e-01 4.96 8.244759678e-01 2.754943479e+00 6.709358574e-01 4.98 7.581703232e-01 3.472183273e+00 1.265633477e+00 5.00 6.962705100e-01 4.156062352e+00 2.085014148e+00 5.02 6.414442073e-01 4.767309687e+00 3.093911076e+00 5.04 5.957164541e-01 5.274913268e+00 4.237569407e+00 5.06 5.606726553e-01 5.657446356e+00 5.449023335e+00 5.08 5.230237266e-01 5.903248036e+00 6.655623432e+00 5.10 4.702841332e-01 6.009845218e+00 7.784786298e+00 5.12 4.056746831e-01 5.982823541e+00 8.768909450e+00 5.14 3.350212151e-01 5.834383620e+00 9.549487239e+00 5.16 2.642402827e-01 5.581711461e+00 1.008034428e+01 5.18 1.981901568e-01 5.244782261e+00 1.033013150e+01 5.20 1.403611398e-01 4.843746332e+00 1.028389032e+01 5.22 9.278673281e-02 4.398178707e+00 9.945113501e+00 5.24 5.631569947e-02 3.930927247e+00 9.355745381e+00 5.26 3.043039105e-02 3.465665644e+00 8.585635462e+00 5.28 1.341546164e-02 3.021711961e+00 7.705734380e+00 5.30 3.048160961e-03 2.613683762e+00 6.781308039e+00 5.32 -2.793955618e-03 2.251765383e+00 5.867700048e+00 5.34 -5.776153268e-03 1.942340587e+00 5.008042957e+00 5.36 -7.103777659e-03 1.688841394e+00 4.232641536e+00 5.38 -7.443353419e-03 1.486340403e+00 3.559817800e+00 5.40 -7.133551980e-03 1.314373539e+00 2.997782647e+00 5.42 -6.368456627e-03 1.171171409e+00 2.547203001e+00 5.44 -5.281821969e-03 1.055806494e+00 2.204152585e+00 5.46 -3.975628815e-03 9.672002349e-01 1.963129729e+00 5.48 -2.544313951e-03 9.026825539e-01 1.812884637e+00 5.50 -1.120137345e-03 8.564686616e-01 1.732061772e+00 5.52 1.142634021e-04 8.237533825e-01 1.703875614e+00 5.54 8.932490094e-04 8.007746531e-01 1.715631263e+00 5.56 1.325326003e-03 7.844269370e-01 1.756652612e+00 5.58 1.999123267e-03 7.719897875e-01 1.816803772e+00 5.60 2.922492864e-03 7.609176677e-01 1.885487209e+00 5.62 4.077294693e-03 7.486783757e-01 1.951094208e+00 5.64 5.421576868e-03 7.326597711e-01 2.000938934e+00 5.66 6.882241701e-03 7.101592283e-01 2.021684133e+00 5.68 8.351508163e-03 6.784975323e-01 2.000308037e+00 5.70 9.689104356e-03 6.352707019e-01 1.925575119e+00 5.72 1.074544590e-02 5.793834178e-01 1.791975622e+00 5.74 1.145505799e-02 5.143839907e-01 1.610925145e+00 5.76 1.180618176e-02 4.451968198e-01 1.400199301e+00 5.78 1.180966138e-02 3.761100691e-01 1.176937989e+00 5.80 1.149510997e-02 3.105149178e-01 9.562034887e-01 5.82 1.090649196e-02 2.507929855e-01 7.500270316e-01 5.84 1.009744604e-02 1.983302683e-01 5.669217664e-01 5.86 9.126765430e-03 1.536351991e-01 4.118301975e-01 5.88 8.054262075e-03 1.165273728e-01 2.864300747e-01 5.90 6.937251262e-03 8.636258278e-02 1.897084454e-01 5.92 5.827709471e-03 6.225817143e-02 1.186971690e-01 5.94 4.770223703e-03 4.328841748e-02 6.926537502e-02 5.96 3.800710143e-03 2.862242450e-02 3.684681453e-02 5.98 2.944700892e-03 1.753081154e-02 1.671459293e-02 6.00 2.215640183e-03 9.419272959e-03 4.839342249e-03