# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I-Sun-Y-Zhang-F-et-al--Cu-Zr # implementation = 2019--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # composition = Cu3Zr # 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 1.398413364e+04 nan nan 1.14 1.255146437e+04 nan nan 1.16 1.121672146e+04 nan nan 1.18 9.971775165e+03 nan nan 1.20 8.809262035e+03 nan nan 1.22 7.722589900e+03 nan nan 1.24 6.705803257e+03 1.279118008e+04 nan 1.26 5.753482073e+03 1.154926866e+04 1.376571860e+04 1.28 4.860663242e+03 1.038439777e+04 1.249626939e+04 1.30 4.022817492e+03 9.290807730e+03 1.130481296e+04 1.32 3.245952242e+03 8.263224566e+03 1.018549239e+04 1.34 2.607701330e+03 7.296793083e+03 9.132941649e+03 1.36 2.098514783e+03 6.387107821e+03 8.142242182e+03 1.38 1.691493876e+03 5.530165844e+03 7.208911888e+03 1.40 1.365519003e+03 4.722289636e+03 6.328881544e+03 1.42 1.103956396e+03 3.960079845e+03 5.498413945e+03 1.44 8.937001453e+02 3.250720131e+03 4.714061474e+03 1.46 7.244113227e+02 2.659314967e+03 3.972672708e+03 1.48 5.879179012e+02 2.178582218e+03 3.279301366e+03 1.50 4.777738317e+02 1.787177073e+03 2.697191833e+03 1.52 3.887518125e+02 1.467985407e+03 2.221251636e+03 1.54 3.166814080e+02 1.207256210e+03 1.831491753e+03 1.56 2.582405501e+02 9.939322719e+02 1.511828322e+03 1.58 2.107736054e+02 8.191505930e+02 1.249284065e+03 1.60 1.721472163e+02 6.757616435e+02 1.033358653e+03 1.62 1.406394460e+02 5.579768160e+02 8.555321029e+02 1.64 1.148699436e+02 4.611149743e+02 7.088802355e+02 1.66 9.373717662e+01 3.813757404e+02 5.877950084e+02 1.68 7.636106629e+01 3.156599925e+02 4.877053498e+02 1.70 6.203597716e+01 2.614264824e+02 4.048874963e+02 1.72 5.026986171e+01 2.165917078e+02 3.362948537e+02 1.74 4.066987125e+01 1.794608693e+02 2.794273511e+02 1.76 3.282274392e+01 1.486611719e+02 2.322286145e+02 1.78 2.639958924e+01 1.230752996e+02 1.930062807e+02 1.80 2.113670552e+01 1.017891895e+02 1.603720347e+02 1.82 1.683011707e+01 8.407826175e+01 1.332260318e+02 1.84 1.331218285e+01 6.934047466e+01 1.106534752e+02 1.86 1.043795433e+01 5.706258944e+01 9.186012676e+01 1.88 8.089152826e+00 4.691876275e+01 7.619082530e+01 1.90 6.167523822e+00 3.857218027e+01 6.310389183e+01 1.92 4.589945426e+00 3.170449318e+01 5.218500258e+01 1.94 3.286283205e+00 2.604613135e+01 4.314955653e+01 1.96 2.200583848e+00 2.136934611e+01 3.566006689e+01 1.98 1.288229781e+00 1.748537795e+01 2.943488777e+01 2.00 5.106974731e-01 1.424220717e+01 2.424864828e+01 2.02 -1.573977426e-01 1.151917728e+01 1.991951589e+01 2.04 -7.354149809e-01 9.221348306e+00 1.629970146e+01 2.06 -1.238164479e+00 7.274354864e+00 1.326827667e+01 2.08 -1.676616009e+00 5.620507456e+00 1.072563534e+01 2.10 -2.058642835e+00 4.215500120e+00 8.589623156e+00 2.12 -2.389362762e+00 3.024676338e+00 6.793444906e+00 2.14 -2.673086227e+00 2.019117813e+00 5.283988054e+00 2.16 -2.915625999e+00 1.173185002e+00 4.017734356e+00 2.18 -3.125610879e+00 4.632923475e-01 2.956666587e+00 2.20 -3.310312075e+00 -1.321783910e-01 2.064092113e+00 2.22 -3.473922435e+00 -6.346025765e-01 1.300633442e+00 2.24 -3.618691602e+00 -1.062777932e+00 6.342820683e-01 2.26 -3.745879077e+00 -1.432142239e+00 4.442111741e-02 2.28 -3.856004051e+00 -1.757315898e+00 -4.834826107e-01 2.30 -3.948752400e+00 -2.049972886e+00 -9.592727455e-01 2.32 -4.023675796e+00 -2.319725529e+00 -1.388815592e+00 2.34 -4.081077640e+00 -2.573949941e+00 -1.775303400e+00 2.36 -4.122229109e+00 -2.816003800e+00 -2.120787522e+00 2.38 -4.147904130e+00 -3.046020384e+00 -2.426787811e+00 2.40 -4.158530218e+00 -3.262155090e+00 -2.694539000e+00 2.42 -4.154559913e+00 -3.461614219e+00 -2.925181968e+00 2.44 -4.136756464e+00 -3.641531749e+00 -3.120321141e+00 2.46 -4.106512346e+00 -3.799627646e+00 -3.282472726e+00 2.48 -4.065795930e+00 -3.934477152e+00 -3.415015482e+00 2.50 -4.017221083e+00 -4.045543508e+00 -3.522045178e+00 2.52 -3.965012653e+00 -4.132981717e+00 -3.607998769e+00 2.54 -3.913304477e+00 -4.197637115e+00 -3.677174006e+00 2.56 -3.864965602e+00 -4.241677968e+00 -3.733325882e+00 2.58 -3.821619630e+00 -4.267934117e+00 -3.779996350e+00 2.60 -3.782969959e+00 -4.278966765e+00 -3.821046935e+00 2.62 -3.748150365e+00 -4.277223446e+00 -3.860728808e+00 2.64 -3.716112889e+00 -4.265055178e+00 -3.902310186e+00 2.66 -3.685703875e+00 -4.244636437e+00 -3.947272320e+00 2.68 -3.655598915e+00 -4.218024046e+00 -3.995094951e+00 2.70 -3.624240064e+00 -4.187381716e+00 -4.043877739e+00 2.72 -3.590094124e+00 -4.154307229e+00 -4.091016231e+00 2.74 -3.551883580e+00 -4.119477747e+00 -4.133589493e+00 2.76 -3.508785104e+00 -4.083751352e+00 -4.168704669e+00 2.78 -3.460587998e+00 -4.047774553e+00 -4.193801339e+00 2.80 -3.407646314e+00 -4.010802105e+00 -4.207142837e+00 2.82 -3.350672657e+00 -3.972037575e+00 -4.208984870e+00 2.84 -3.290411870e+00 -3.930701362e+00 -4.200115454e+00 2.86 -3.227516382e+00 -3.886107918e+00 -4.180724281e+00 2.88 -3.162711628e+00 -3.837892197e+00 -4.151730307e+00 2.90 -3.096781929e+00 -3.786105853e+00 -4.113944644e+00 2.92 -3.030518739e+00 -3.731264836e+00 -4.068370688e+00 2.94 -2.964669914e+00 -3.673940378e+00 -4.016434754e+00 2.96 -2.899892921e+00 -3.614273125e+00 -3.959815864e+00 2.98 -2.836715257e+00 -3.552274645e+00 -3.900274382e+00 3.00 -2.775505557e+00 -3.488296575e+00 -3.839378445e+00 3.02 -2.716460026e+00 -3.423171687e+00 -3.778312067e+00 3.04 -2.659612840e+00 -3.358317678e+00 -3.717921371e+00 3.06 -2.604847616e+00 -3.295537580e+00 -3.658762820e+00 3.08 -2.551903866e+00 -3.236079759e+00 -3.601126291e+00 3.10 -2.500396053e+00 -3.180472907e+00 -3.545102770e+00 3.12 -2.449848221e+00 -3.128702911e+00 -3.490621711e+00 3.14 -2.399745619e+00 -3.080382414e+00 -3.437453145e+00 3.16 -2.349604742e+00 -3.034902390e+00 -3.385220517e+00 3.18 -2.299063169e+00 -2.991527667e+00 -3.333425339e+00 3.20 -2.247990529e+00 -2.949469049e+00 -3.281481921e+00 3.22 -2.196621416e+00 -2.907950071e+00 -3.228760292e+00 3.24 -2.145629962e+00 -2.866258048e+00 -3.174644974e+00 3.26 -2.095775469e+00 -2.823780776e+00 -3.118606100e+00 3.28 -2.047630452e+00 -2.780030712e+00 -3.060279938e+00 3.30 -2.001584997e+00 -2.734658166e+00 -2.999558029e+00 3.32 -1.957831608e+00 -2.687455260e+00 -2.936684262e+00 3.34 -1.916325098e+00 -2.638352534e+00 -2.872359134e+00 3.36 -1.876857085e+00 -2.587408831e+00 -2.807844063e+00 3.38 -1.839157209e+00 -2.534795799e+00 -2.744739674e+00 3.40 -1.802923470e+00 -2.480778440e+00 -2.684202772e+00 3.42 -1.767841274e+00 -2.425692892e+00 -2.626754486e+00 3.44 -1.733596339e+00 -2.369922568e+00 -2.572476870e+00 3.46 -1.699881984e+00 -2.313871756e+00 -2.521212398e+00 3.48 -1.666402108e+00 -2.257936455e+00 -2.472656523e+00 3.50 -1.632885149e+00 -2.202498932e+00 -2.426422366e+00 3.52 -1.599105238e+00 -2.147934890e+00 -2.382072909e+00 3.54 -1.564881136e+00 -2.094593833e+00 -2.339155046e+00 3.56 -1.530069327e+00 -2.042777919e+00 -2.297229307e+00 3.58 -1.494555531e+00 -1.992725405e+00 -2.255892786e+00 3.60 -1.458251835e+00 -1.944599174e+00 -2.214795986e+00 3.62 -1.421138725e+00 -1.898480782e+00 -2.173654246e+00 3.64 -1.383289366e+00 -1.854370415e+00 -2.132254422e+00 3.66 -1.344852556e+00 -1.812193031e+00 -2.090457430e+00 3.68 -1.306033857e+00 -1.771810929e+00 -2.048197247e+00 3.70 -1.267077841e+00 -1.733045322e+00 -2.005476937e+00 3.72 -1.228251426e+00 -1.695708960e+00 -1.962362232e+00 3.74 -1.189828691e+00 -1.659623535e+00 -1.918973165e+00 3.76 -1.152077259e+00 -1.624625744e+00 -1.875474240e+00 3.78 -1.115246210e+00 -1.590570069e+00 -1.832063575e+00 3.80 -1.079555513e+00 -1.557327010e+00 -1.788961433e+00 3.82 -1.045187004e+00 -1.524777235e+00 -1.746398575e+00 3.84 -1.012277109e+00 -1.492824199e+00 -1.704605261e+00 3.86 -9.809110680e-01 -1.461415837e+00 -1.663800890e+00 3.88 -9.511182689e-01 -1.430547943e+00 -1.624183955e+00 3.90 -9.228686861e-01 -1.400260315e+00 -1.585922851e+00 3.92 -8.960702913e-01 -1.370625826e+00 -1.549147767e+00 3.94 -8.705722927e-01 -1.341730789e+00 -1.513943848e+00 3.96 -8.462121855e-01 -1.313645037e+00 -1.480345737e+00 3.98 -8.228544459e-01 -1.286380499e+00 -1.448333458e+00 4.00 -8.003878077e-01 -1.259867611e+00 -1.417828086e+00 4.02 -7.787214482e-01 -1.233999607e+00 -1.388691467e+00 4.04 -7.577827361e-01 -1.208669504e+00 -1.360756462e+00 4.06 -7.375160351e-01 -1.183787537e+00 -1.333855846e+00 4.08 -7.178820576e-01 -1.159278600e+00 -1.307823007e+00 4.10 -6.988571983e-01 -1.135077993e+00 -1.282491511e+00 4.12 -6.804324031e-01 -1.111127374e+00 -1.257696315e+00 4.14 -6.626108233e-01 -1.087370872e+00 -1.233276424e+00 4.16 -6.454038529e-01 -1.063751308e+00 -1.209078747e+00 4.18 -6.288247785e-01 -1.040209506e+00 -1.184962901e+00 4.20 -6.128794214e-01 -1.016701735e+00 -1.160806657e+00 4.22 -5.975531720e-01 -9.932097499e-01 -1.136511697e+00 4.24 -5.827985149e-01 -9.697363058e-01 -1.112009325e+00 4.26 -5.685481292e-01 -9.463005250e-01 -1.087265878e+00 4.28 -5.547298412e-01 -9.229339189e-01 -1.062289133e+00 4.30 -5.412693113e-01 -8.996770152e-01 -1.037131116e+00 4.32 -5.280920982e-01 -8.765765203e-01 -1.011883010e+00 4.34 -5.151256683e-01 -8.536829486e-01 -9.866653185e-01 4.36 -5.023012548e-01 -8.310486895e-01 -9.616130696e-01 4.38 -4.895555105e-01 -8.087264186e-01 -9.368552034e-01 4.40 -4.768321462e-01 -7.867678474e-01 -9.124877339e-01 4.42 -4.640838159e-01 -7.652226978e-01 -8.885627439e-01 4.44 -4.512723263e-01 -7.441373964e-01 -8.651187205e-01 4.46 -4.383707920e-01 -7.235539076e-01 -8.421900645e-01 4.48 -4.253639713e-01 -7.035091089e-01 -8.198067865e-01 4.50 -4.122472164e-01 -6.840343598e-01 -7.979942663e-01 4.52 -3.990293866e-01 -6.651550998e-01 -7.767730854e-01 4.54 -3.857277262e-01 -6.468904437e-01 -7.561587745e-01 4.56 -3.723715901e-01 -6.292527777e-01 -7.361615491e-01 4.58 -3.590014891e-01 -6.122474677e-01 -7.167861901e-01 4.60 -3.456563462e-01 -5.958725671e-01 -6.980318849e-01 4.62 -3.323972632e-01 -5.801185189e-01 -6.798920347e-01 4.64 -3.192726228e-01 -5.649678809e-01 -6.623540318e-01 4.66 -3.063338626e-01 -5.503951053e-01 -6.453989259e-01 4.68 -2.936496765e-01 -5.363660584e-01 -6.290009938e-01 4.70 -2.812825957e-01 -5.228381481e-01 -6.131272167e-01 4.72 -2.689487955e-01 -5.097604425e-01 -5.977366200e-01 4.74 -2.570420805e-01 -4.970727750e-01 -5.827794504e-01 4.76 -2.460008792e-01 -4.847066335e-01 -5.681962110e-01 4.78 -2.361550665e-01 -4.725833157e-01 -5.539164929e-01 4.80 -2.271888272e-01 -4.606160764e-01 -5.398576671e-01 4.82 -2.186405189e-01 -4.487079878e-01 -5.259252103e-01 4.84 -2.098126549e-01 -4.367689903e-01 -5.120317288e-01 4.86 -2.003189808e-01 -4.247273216e-01 -4.981144857e-01 4.88 -1.900339415e-01 -4.125269823e-01 -4.841334198e-01 4.90 -1.792498643e-01 -4.001352599e-01 -4.700674719e-01 4.92 -1.682562773e-01 -3.875312415e-01 -4.559105683e-01 4.94 -1.572424534e-01 -3.747131380e-01 -4.416701305e-01 4.96 -1.462949741e-01 -3.617040561e-01 -4.273633760e-01 4.98 -1.355326226e-01 -3.485511741e-01 -4.130148572e-01 5.00 -1.251415689e-01 -3.352540292e-01 -3.986570065e-01 5.02 -1.152133848e-01 -3.219422155e-01 -3.843232724e-01 5.04 -1.057731491e-01 -3.088075395e-01 -3.700540619e-01 5.06 -9.680441136e-02 -2.960143869e-01 -3.558875807e-01 5.08 -8.826884046e-02 -2.837116665e-01 -3.418627328e-01 5.10 -8.012215408e-02 -2.720398675e-01 -3.280276102e-01 5.12 -7.232756569e-02 -2.607673876e-01 -3.144019502e-01 5.14 -6.486769753e-02 -2.498721136e-01 -3.010377342e-01 5.16 -5.775568172e-02 -2.394731299e-01 -2.879772392e-01 5.18 -5.104599595e-02 -2.296264789e-01 -2.750082300e-01 5.20 -4.484469064e-02 -2.203703238e-01 -2.623976718e-01 5.22 -3.928864919e-02 -2.117041644e-01 -2.504508043e-01 5.24 -3.448143569e-02 -2.032849917e-01 -2.393909081e-01 5.26 -3.048292104e-02 -1.949865123e-01 -2.294505452e-01 5.28 -2.731649524e-02 -1.867467335e-01 -2.198708187e-01 5.30 -2.497568260e-02 -1.781986491e-01 -2.101983343e-01 5.32 -2.343011115e-02 -1.691320813e-01 -2.002395510e-01 5.34 -2.263088802e-02 -1.594837436e-01 -1.900195911e-01 5.36 -2.251542376e-02 -1.494905308e-01 -1.793032576e-01 5.38 -2.301170395e-02 -1.393855834e-01 -1.677235432e-01 5.40 -2.404080228e-02 -1.293945678e-01 -1.555226737e-01 5.42 -2.551757934e-02 -1.198222938e-01 -1.430766125e-01 5.44 -2.735310368e-02 -1.108575855e-01 -1.306814831e-01 5.46 -2.945727388e-02 -1.025910165e-01 -1.186254854e-01 5.48 -3.174107489e-02 -9.504386962e-02 -1.072940207e-01 5.50 -3.411849124e-02 -8.819026592e-02 -9.691118805e-02 5.52 -3.650810137e-02 -8.197386471e-02 -8.756634455e-02 5.54 -3.883437634e-02 -7.632030238e-02 -7.925696264e-02 5.56 -4.102870558e-02 -7.114633366e-02 -7.192053839e-02 5.58 -4.303017158e-02 -6.636646562e-02 -6.545807327e-02 5.60 -4.478609457e-02 -6.189772812e-02 -5.975117571e-02 5.62 -4.625236794e-02 -5.766310000e-02 -5.467442775e-02 5.64 -4.739360431e-02 -5.359400732e-02 -5.010432755e-02 5.66 -4.818311169e-02 -4.963222398e-02 -4.592584044e-02 5.68 -4.860271870e-02 -4.573143492e-02 -4.203736344e-02 5.70 -4.864246714e-02 -4.185866525e-02 -3.835472317e-02 5.72 -4.830019000e-02 -3.799573282e-02 -3.481467812e-02 5.74 -4.758099218e-02 -3.414084616e-02 -3.137827929e-02 5.76 -4.649665105e-02 -3.031044132e-02 -2.803435126e-02 5.78 -4.506495327e-02 -2.654133054e-02 -2.480328607e-02 5.80 -4.330898422e-02 -2.289321929e-02 -2.174128983e-02 5.82 -4.125638544e-02 -1.944939808e-02 -1.894182497e-02 5.84 -3.893859556e-02 -1.629530253e-02 -1.650380730e-02 5.86 -3.639008954e-02 -1.349664642e-02 -1.449912353e-02 5.88 -3.364763060e-02 -1.109956190e-02 -1.297312220e-02 5.90 -3.074954903e-02 -9.132882167e-03 -1.194827935e-02 5.92 -2.773506128e-02 -7.610363266e-03 -1.142772983e-02 5.94 -2.464364283e-02 -6.532862609e-03 -1.139868637e-02 5.96 -2.151446750e-02 -5.890492467e-03 -1.183576941e-02 5.98 -1.838592563e-02 -5.664767403e-03 -1.270427314e-02 6.00 -1.529523323e-02 -5.830765673e-03 -1.396339532e-02