# 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 = CuZr3 # 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 1.048598582e+04 nan nan 1.14 9.685663280e+03 nan nan 1.16 8.940396640e+03 nan nan 1.18 8.245659515e+03 nan nan 1.20 7.597281856e+03 nan nan 1.22 6.991437075e+03 nan nan 1.24 6.424766546e+03 9.816268661e+03 nan 1.26 5.894411722e+03 9.124290646e+03 1.034914073e+04 1.28 5.397446791e+03 8.475509766e+03 9.640262879e+03 1.30 4.931171169e+03 7.866552472e+03 8.975440136e+03 1.32 4.493161246e+03 7.294383550e+03 8.351267488e+03 1.34 4.081259842e+03 6.756249918e+03 7.764709086e+03 1.36 3.693523119e+03 6.249659401e+03 7.213148739e+03 1.38 3.328183062e+03 5.772346253e+03 6.693923416e+03 1.40 2.983623799e+03 5.322225820e+03 6.204586959e+03 1.42 2.658362873e+03 4.897418039e+03 5.742914337e+03 1.44 2.351044943e+03 4.496300678e+03 5.306882405e+03 1.46 2.060434159e+03 4.117217950e+03 4.894653256e+03 1.48 1.785399909e+03 3.758655746e+03 4.504558319e+03 1.50 1.524897920e+03 3.419223305e+03 4.135074978e+03 1.52 1.280696501e+03 3.097620946e+03 3.784808975e+03 1.54 1.073982396e+03 2.792635740e+03 3.452493707e+03 1.56 9.030622698e+02 2.503147097e+03 3.136972627e+03 1.58 7.613494409e+02 2.228133242e+03 2.837177107e+03 1.60 6.435116660e+02 1.966669226e+03 2.552110030e+03 1.62 5.452284377e+02 1.717915711e+03 2.280847467e+03 1.64 4.629979892e+02 1.481100546e+03 2.022564620e+03 1.66 3.939812447e+02 1.259473184e+03 1.776546485e+03 1.68 3.358645925e+02 1.070936117e+03 1.542089243e+03 1.70 2.867528370e+02 9.125931070e+02 1.319478494e+03 1.72 2.450922599e+02 7.793298609e+02 1.125541775e+03 1.74 2.096093190e+02 6.669337119e+02 9.622335596e+02 1.76 1.792607424e+02 5.719275259e+02 8.244327177e+02 1.78 1.531922771e+02 4.914353807e+02 7.078966419e+02 1.80 1.307037087e+02 4.230710053e+02 6.091115998e+02 1.82 1.112196913e+02 3.648515360e+02 5.251682657e+02 1.84 9.426581706e+01 3.151478574e+02 4.536555473e+02 1.86 7.944777028e+01 2.725986061e+02 3.925720779e+02 1.88 6.643669277e+01 2.360567039e+02 3.402525966e+02 1.90 5.504223313e+01 2.045663692e+02 2.953098488e+02 1.92 4.530777835e+01 1.773303928e+02 2.565875237e+02 1.94 3.722418668e+01 1.536834004e+02 2.231197473e+02 1.96 3.050461072e+01 1.330698370e+02 1.940978221e+02 1.98 2.491178166e+01 1.150257940e+02 1.688438830e+02 2.00 2.024926240e+01 9.916739864e+01 1.467890989e+02 2.02 1.635497111e+01 8.519798753e+01 1.274558751e+02 2.04 1.309581256e+01 7.284364862e+01 1.104420358e+02 2.06 1.036323312e+01 6.186630492e+01 9.540884583e+01 2.08 8.068180294e+00 5.209033998e+01 8.207299939e+01 2.10 6.135860432e+00 4.365240751e+01 7.019879514e+01 2.12 4.503315496e+00 3.646557905e+01 5.961345214e+01 2.14 3.118142737e+00 3.035323926e+01 5.020904643e+01 2.16 1.936907151e+00 2.515109064e+01 4.213518671e+01 2.18 9.236412395e-01 2.072033204e+01 3.525210451e+01 2.20 4.917463109e-02 1.694411403e+01 2.937730740e+01 2.22 -7.095551553e-01 1.372362729e+01 2.435570912e+01 2.24 -1.370897719e+00 1.097412875e+01 2.005583695e+01 2.26 -1.949835868e+00 8.622661095e+00 1.636674608e+01 2.28 -2.459044378e+00 6.606652580e+00 1.319556857e+01 2.30 -2.909373319e+00 4.872743131e+00 1.046487174e+01 2.32 -3.302579261e+00 3.395424560e+00 8.138781172e+00 2.34 -3.641082485e+00 2.150583963e+00 6.182515099e+00 2.36 -3.933955150e+00 1.098797612e+00 4.536776653e+00 2.38 -4.188403594e+00 2.069867859e-01 3.150807183e+00 2.40 -4.409814718e+00 -5.522423996e-01 1.981471538e+00 2.42 -4.601814913e+00 -1.201457149e+00 9.924887560e-01 2.44 -4.767080825e+00 -1.759488957e+00 1.536303734e-01 2.46 -4.908189346e+00 -2.241968078e+00 -5.599759513e-01 2.48 -5.027657791e+00 -2.661726092e+00 -1.168472666e+00 2.50 -5.127923790e+00 -3.029182298e+00 -1.688680170e+00 2.52 -5.211354740e+00 -3.352726919e+00 -2.135045674e+00 2.54 -5.280179274e+00 -3.639112278e+00 -2.519945340e+00 2.56 -5.336361931e+00 -3.893820283e+00 -2.854040890e+00 2.58 -5.381535363e+00 -4.121240734e+00 -3.146438246e+00 2.60 -5.417129457e+00 -4.324806275e+00 -3.404808854e+00 2.62 -5.444479306e+00 -4.507161866e+00 -3.635538779e+00 2.64 -5.464762094e+00 -4.670436998e+00 -3.843846184e+00 2.66 -5.478941076e+00 -4.816462120e+00 -4.033863323e+00 2.68 -5.488125716e+00 -4.946841407e+00 -4.208681655e+00 2.70 -5.493906857e+00 -5.062988574e+00 -4.370375034e+00 2.72 -5.497391999e+00 -5.166143723e+00 -4.520264978e+00 2.74 -5.498919070e+00 -5.257379338e+00 -4.659328601e+00 2.76 -5.498610580e+00 -5.337576070e+00 -4.788279699e+00 2.78 -5.495486558e+00 -5.407437568e+00 -4.907594893e+00 2.80 -5.488385381e+00 -5.467631090e+00 -5.017545297e+00 2.82 -5.476259895e+00 -5.518774508e+00 -5.118237451e+00 2.84 -5.458519150e+00 -5.561344999e+00 -5.209661075e+00 2.86 -5.435239355e+00 -5.595575833e+00 -5.291752191e+00 2.88 -5.407022205e+00 -5.621351891e+00 -5.364496470e+00 2.90 -5.374676303e+00 -5.638253679e+00 -5.428017508e+00 2.92 -5.338906113e+00 -5.646318810e+00 -5.482521227e+00 2.94 -5.300268389e+00 -5.646537948e+00 -5.528241037e+00 2.96 -5.259175920e+00 -5.640122308e+00 -5.565422010e+00 2.98 -5.215927497e+00 -5.627999671e+00 -5.594297014e+00 3.00 -5.170738038e+00 -5.611204537e+00 -5.615158897e+00 3.02 -5.123716738e+00 -5.590204893e+00 -5.628780566e+00 3.04 -5.074884282e+00 -5.565288734e+00 -5.636432439e+00 3.06 -5.024194445e+00 -5.536927891e+00 -5.639307108e+00 3.08 -4.971546673e+00 -5.505586288e+00 -5.638465707e+00 3.10 -4.916934000e+00 -5.471827395e+00 -5.634249795e+00 3.12 -4.860467415e+00 -5.436255069e+00 -5.626649007e+00 3.14 -4.802326657e+00 -5.399391766e+00 -5.615605581e+00 3.16 -4.742707498e+00 -5.361551985e+00 -5.600882788e+00 3.18 -4.681766471e+00 -5.322911584e+00 -5.582176800e+00 3.20 -4.619562840e+00 -5.283582341e+00 -5.559180069e+00 3.22 -4.556000466e+00 -5.243611002e+00 -5.531799618e+00 3.24 -4.490866477e+00 -5.202988032e+00 -5.500209483e+00 3.26 -4.424004373e+00 -5.161679132e+00 -5.464702288e+00 3.28 -4.355343470e+00 -5.119630739e+00 -5.425620031e+00 3.30 -4.284890755e+00 -5.076766259e+00 -5.383305547e+00 3.32 -4.212732700e+00 -5.032986472e+00 -5.338081169e+00 3.34 -4.139042765e+00 -4.988174114e+00 -5.290258513e+00 3.36 -4.064052101e+00 -4.942198220e+00 -5.240138795e+00 3.38 -3.988013556e+00 -4.894921247e+00 -5.187999512e+00 3.40 -3.911189219e+00 -4.846208218e+00 -5.134088598e+00 3.42 -3.833841965e+00 -4.795935534e+00 -5.078629154e+00 3.44 -3.756230904e+00 -4.743998785e+00 -5.021814830e+00 3.46 -3.678609401e+00 -4.690315699e+00 -4.963777733e+00 3.48 -3.601223635e+00 -4.634821653e+00 -4.904568024e+00 3.50 -3.524309150e+00 -4.577503228e+00 -4.844227930e+00 3.52 -3.448080938e+00 -4.518453862e+00 -4.782924873e+00 3.54 -3.372705743e+00 -4.457837450e+00 -4.720899286e+00 3.56 -3.298270388e+00 -4.395835232e+00 -4.658383309e+00 3.58 -3.224763742e+00 -4.332633904e+00 -4.595587018e+00 3.60 -3.152069037e+00 -4.268416305e+00 -4.532693943e+00 3.62 -3.080038267e+00 -4.203350253e+00 -4.469858598e+00 3.64 -3.008556189e+00 -4.137575756e+00 -4.407205926e+00 3.66 -2.937541669e+00 -4.071190709e+00 -4.344832075e+00 3.68 -2.866944836e+00 -4.004235394e+00 -4.282806325e+00 3.70 -2.796744440e+00 -3.936693407e+00 -4.221173852e+00 3.72 -2.726945302e+00 -3.868563129e+00 -4.159958998e+00 3.74 -2.657575776e+00 -3.799891548e+00 -4.099168808e+00 3.76 -2.588685171e+00 -3.730765318e+00 -4.038796656e+00 3.78 -2.520341098e+00 -3.661301763e+00 -3.978825643e+00 3.80 -2.452626693e+00 -3.591641722e+00 -3.919231676e+00 3.82 -2.385637815e+00 -3.521943905e+00 -3.859986105e+00 3.84 -2.319480921e+00 -3.452374197e+00 -3.801059247e+00 3.86 -2.254271120e+00 -3.383092581e+00 -3.742423681e+00 3.88 -2.190129593e+00 -3.314245623e+00 -3.684055218e+00 3.90 -2.127180745e+00 -3.245961035e+00 -3.625932448e+00 3.92 -2.065549271e+00 -3.178343870e+00 -3.568034665e+00 3.94 -2.005357103e+00 -3.111474702e+00 -3.510338060e+00 3.96 -1.946720191e+00 -3.045409986e+00 -3.452810016e+00 3.98 -1.889744559e+00 -2.980184891e+00 -3.395401102e+00 4.00 -1.834522665e+00 -2.915810098e+00 -3.338032043e+00 4.02 -1.781130334e+00 -2.852252764e+00 -3.280582551e+00 4.04 -1.729623997e+00 -2.789458005e+00 -3.222930155e+00 4.06 -1.680038275e+00 -2.727379433e+00 -3.164994092e+00 4.08 -1.632384177e+00 -2.665980131e+00 -3.106733755e+00 4.10 -1.586649285e+00 -2.605230907e+00 -3.048142091e+00 4.12 -1.542799691e+00 -2.545108888e+00 -2.989238713e+00 4.14 -1.500781539e+00 -2.485596409e+00 -2.930062776e+00 4.16 -1.460523191e+00 -2.426680157e+00 -2.870665666e+00 4.18 -1.421938356e+00 -2.368350548e+00 -2.811103657e+00 4.20 -1.384930233e+00 -2.310601273e+00 -2.751430610e+00 4.22 -1.349396823e+00 -2.253429002e+00 -2.691690859e+00 4.24 -1.315236014e+00 -2.196833214e+00 -2.631912426e+00 4.26 -1.282342796e+00 -2.140816109e+00 -2.572101744e+00 4.28 -1.250606367e+00 -2.085382586e+00 -2.512254815e+00 4.30 -1.219911344e+00 -2.030540266e+00 -2.452375438e+00 4.32 -1.190139206e+00 -1.976299522e+00 -2.392475792e+00 4.34 -1.161169859e+00 -1.922673512e+00 -2.332575596e+00 4.36 -1.132883253e+00 -1.869678186e+00 -2.272702926e+00 4.38 -1.105161057e+00 -1.817332256e+00 -2.212896890e+00 4.40 -1.077888399e+00 -1.765657103e+00 -2.153212205e+00 4.42 -1.050955682e+00 -1.714676611e+00 -2.093719451e+00 4.44 -1.024260486e+00 -1.664416560e+00 -2.034493595e+00 4.46 -9.977095357e-01 -1.614903903e+00 -1.975609048e+00 4.48 -9.712207579e-01 -1.566166212e+00 -1.917138300e+00 4.50 -9.447254392e-01 -1.518231062e+00 -1.859150865e+00 4.52 -9.181704794e-01 -1.471125309e+00 -1.801712403e+00 4.54 -8.915213796e-01 -1.424874260e+00 -1.744884032e+00 4.56 -8.647645979e-01 -1.379500766e+00 -1.688721818e+00 4.58 -8.379100187e-01 -1.335024185e+00 -1.633276411e+00 4.60 -8.109944032e-01 -1.291459297e+00 -1.578592826e+00 4.62 -7.840652123e-01 -1.248815126e+00 -1.524710366e+00 4.64 -7.571852412e-01 -1.207093730e+00 -1.471662643e+00 4.66 -7.304131971e-01 -1.166288921e+00 -1.419477719e+00 4.68 -7.038333930e-01 -1.126385169e+00 -1.368178329e+00 4.70 -6.774554970e-01 -1.087357308e+00 -1.317782189e+00 4.72 -6.513839171e-01 -1.049170058e+00 -1.268302381e+00 4.74 -6.258852478e-01 -1.011777202e+00 -1.219747780e+00 4.76 -6.011787314e-01 -9.751207481e-01 -1.172123545e+00 4.78 -5.772594950e-01 -9.391307518e-01 -1.125431634e+00 4.80 -5.537352054e-01 -9.037354100e-01 -1.079671364e+00 4.82 -5.304114435e-01 -8.688759894e-01 -1.034839979e+00 4.84 -5.072480023e-01 -8.345092706e-01 -9.909332275e-01 4.86 -4.842744778e-01 -8.006082228e-01 -9.479459412e-01 4.88 -4.616527148e-01 -7.671612981e-01 -9.058726174e-01 4.90 -4.396311596e-01 -7.341673217e-01 -8.647079800e-01 4.92 -4.183034811e-01 -7.016329510e-01 -8.244475105e-01 4.94 -3.976494627e-01 -6.695723164e-01 -7.850879761e-01 4.96 -3.776009826e-01 -6.380057411e-01 -7.466279155e-01 4.98 -3.580808100e-01 -6.069591124e-01 -7.090680409e-01 5.00 -3.390059153e-01 -5.764636717e-01 -6.724116422e-01 5.02 -3.203254342e-01 -5.465537203e-01 -6.366648615e-01 5.04 -3.019584948e-01 -5.172683532e-01 -6.018373114e-01 5.06 -2.838901489e-01 -4.886472851e-01 -5.679417668e-01 5.08 -2.656439696e-01 -4.607322887e-01 -5.349944356e-01 5.10 -2.481525574e-01 -4.335686233e-01 -5.030161886e-01 5.12 -2.323854917e-01 -4.071920289e-01 -4.720296204e-01 5.14 -2.180490359e-01 -3.816495850e-01 -4.420642845e-01 5.16 -2.024740436e-01 -3.569746154e-01 -4.131486403e-01 5.18 -1.843881335e-01 -3.331242031e-01 -3.853205216e-01 5.20 -1.636451175e-01 -3.102149166e-01 -3.586124707e-01 5.22 -1.410348486e-01 -2.881250108e-01 -3.330628322e-01 5.24 -1.185927586e-01 -2.670948181e-01 -3.087192882e-01 5.26 -9.763740824e-02 -2.486304723e-01 -2.855336783e-01 5.28 -7.880591129e-02 -2.332254636e-01 -2.630872526e-01 5.30 -6.231402451e-02 -2.166591371e-01 -2.435298146e-01 5.32 -4.813278514e-02 -1.966613886e-01 -2.280703784e-01 5.34 -3.610417075e-02 -1.736765983e-01 -2.118699461e-01 5.36 -2.601347810e-02 -1.502658053e-01 -1.923197665e-01 5.38 -1.763192810e-02 -1.287836693e-01 -1.698877825e-01 5.40 -1.073852202e-02 -1.103019676e-01 -1.476718085e-01 5.42 -5.128466079e-03 -9.506395304e-02 -1.280539748e-01 5.44 -6.165400091e-04 -8.287490535e-02 -1.117322520e-01 5.46 2.962623500e-03 -7.335165707e-02 -9.873376862e-02 5.48 5.755750233e-03 -6.605125584e-02 -8.873137114e-02 5.50 7.892300447e-03 -6.053214418e-02 -8.121579909e-02 5.52 9.485392573e-03 -5.638135915e-02 -7.563440618e-02 5.54 1.063201094e-02 -5.323480037e-02 -7.147028911e-02 5.56 1.141253146e-02 -5.079142388e-02 -6.828612536e-02 5.58 1.188967908e-02 -4.881692423e-02 -6.573928174e-02 5.60 1.210708686e-02 -4.714639381e-02 -6.358946835e-02 5.62 1.208867639e-02 -4.568433775e-02 -6.169988574e-02 5.64 1.184845809e-02 -4.437630471e-02 -5.999432456e-02 5.66 1.140113903e-02 -4.317874399e-02 -5.841191861e-02 5.68 1.076283029e-02 -4.205581753e-02 -5.690301327e-02 5.70 9.950748857e-03 -4.097883380e-02 -5.542874196e-02 5.72 8.982940723e-03 -3.992560198e-02 -5.396025391e-02 5.74 7.878004586e-03 -3.887975225e-02 -5.247774055e-02 5.76 6.654851033e-03 -3.783004248e-02 -5.096935526e-02 5.78 5.332475478e-03 -3.676967581e-02 -4.943009033e-02 5.80 3.929761314e-03 -3.569561806e-02 -4.786063366e-02 5.82 2.465307814e-03 -3.460794087e-02 -4.626624907e-02 5.84 9.573037895e-04 -3.350916546e-02 -4.465567092e-02 5.86 -5.765803997e-04 -3.240362461e-02 -4.304002674e-02 5.88 -2.119248870e-03 -3.129681315e-02 -4.143176711e-02 5.90 -3.654204282e-03 -3.019472404e-02 -3.984358209e-02 5.92 -5.165522926e-03 -2.910319405e-02 -3.828735416e-02 5.94 -6.637791140e-03 -2.802719447e-02 -3.677304609e-02 5.96 -8.055994922e-03 -2.697010396e-02 -3.530757370e-02 5.98 -9.405357862e-03 -2.593295138e-02 -3.389365095e-02 6.00 -1.067113647e-02 -2.491360206e-02 -3.252856797e-02