# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--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 3.104761848e+02 nan nan 0.92 2.948643605e+02 nan nan 0.94 2.799395120e+02 nan nan 0.96 2.656757177e+02 nan nan 0.98 2.520477593e+02 3.036465397e+02 nan 1.00 2.390311228e+02 2.892640888e+02 nan 1.02 2.266019982e+02 2.754927478e+02 2.575313279e+02 1.04 2.147372777e+02 2.623090148e+02 2.466124824e+02 1.06 2.034145516e+02 2.496901527e+02 2.361156133e+02 1.08 1.926121030e+02 2.376141742e+02 2.260201703e+02 1.10 1.823089013e+02 2.260598262e+02 2.163073344e+02 1.12 1.724845943e+02 2.150065742e+02 2.069598827e+02 1.14 1.631194991e+02 2.044345856e+02 1.979620442e+02 1.16 1.541945920e+02 1.943247136e+02 1.892993520e+02 1.18 1.456914976e+02 1.846584797e+02 1.809584988e+02 1.20 1.375924770e+02 1.754180575e+02 1.729271991e+02 1.22 1.298804151e+02 1.665862548e+02 1.651940614e+02 1.24 1.225388080e+02 1.581464971e+02 1.577484705e+02 1.26 1.155517491e+02 1.500828105e+02 1.505804836e+02 1.28 1.089039151e+02 1.423798042e+02 1.436807371e+02 1.30 1.025805520e+02 1.350226541e+02 1.370403669e+02 1.32 9.656746029e+01 1.279970859e+02 1.306509389e+02 1.34 9.085098034e+01 1.212893585e+02 1.245043904e+02 1.36 8.541797749e+01 1.148862474e+02 1.185929812e+02 1.38 8.025582715e+01 1.087750292e+02 1.129092524e+02 1.40 7.535239986e+01 1.029434649e+02 1.074459934e+02 1.42 7.069604644e+01 9.737978518e+01 1.021962142e+02 1.44 6.627558311e+01 9.207267427e+01 9.715312410e+01 1.46 6.208027685e+01 8.701125547e+01 9.231011401e+01 1.48 5.809983082e+01 8.218507628e+01 8.766074318e+01 1.50 5.432437000e+01 7.758409401e+01 8.319872863e+01 1.52 5.074442705e+01 7.319866180e+01 7.891793724e+01 1.54 4.735092837e+01 6.901951487e+01 7.481237976e+01 1.56 4.413518041e+01 6.503775715e+01 7.087620639e+01 1.58 4.108885630e+01 6.124484834e+01 6.710370364e+01 1.60 3.820398265e+01 5.763259110e+01 6.348929203e+01 1.62 3.547292678e+01 5.419311884e+01 6.002752445e+01 1.64 3.288838416e+01 5.091888367e+01 5.671308510e+01 1.66 3.044336617e+01 4.780264476e+01 5.354078858e+01 1.68 2.813118820e+01 4.483745703e+01 5.050557929e+01 1.70 2.594545808e+01 4.201666020e+01 4.760253090e+01 1.72 2.388006479e+01 3.933386814e+01 4.482684576e+01 1.74 2.192916752e+01 3.678295853e+01 4.217385431e+01 1.76 2.008718504e+01 3.435806295e+01 3.963901445e+01 1.78 1.834878544e+01 3.205355712e+01 3.721791066e+01 1.80 1.670887613e+01 2.986405160e+01 3.490625314e+01 1.82 1.516259416e+01 2.778438275e+01 3.269987670e+01 1.84 1.370529693e+01 2.580960392e+01 3.059473949e+01 1.86 1.233255313e+01 2.393497707e+01 2.858692171e+01 1.88 1.104013398e+01 2.215596455e+01 2.667262399e+01 1.90 9.824004883e+00 2.046822122e+01 2.484816575e+01 1.92 8.680317231e+00 1.886758686e+01 2.310998345e+01 1.94 7.605400588e+00 1.735007881e+01 2.145462861e+01 1.96 6.595755131e+00 1.591188487e+01 1.987876582e+01 1.98 5.648044369e+00 1.454935650e+01 1.837917063e+01 2.00 4.759088126e+00 1.325900221e+01 1.695272729e+01 2.02 3.925855801e+00 1.203748120e+01 1.559642657e+01 2.04 3.145459865e+00 1.088159728e+01 1.430736330e+01 2.06 2.415149627e+00 9.788292964e+00 1.308273408e+01 2.08 1.732305223e+00 8.754643789e+00 1.191983480e+01 2.10 1.094431855e+00 7.777852869e+00 1.081605820e+01 2.12 4.991542491e-01 6.855245639e+00 9.768891344e+00 2.14 -5.578866645e-02 5.984264807e+00 8.775913194e+00 2.16 -5.725488619e-01 5.162465479e+00 7.834792048e+00 2.18 -1.053174108e+00 4.387510499e+00 6.943283074e+00 2.20 -1.499612674e+00 3.657165948e+00 6.099225810e+00 2.22 -1.913717834e+00 2.969296820e+00 5.300541688e+00 2.24 -2.297252184e+00 2.321862883e+00 4.545231587e+00 2.26 -2.651891783e+00 1.712914676e+00 3.831373394e+00 2.28 -2.979230119e+00 1.140589685e+00 3.157119610e+00 2.30 -3.280781903e+00 6.031086639e-01 2.520694984e+00 2.32 -3.557986713e+00 9.877209346e-02 1.920394176e+00 2.34 -3.812212465e+00 -3.740432049e-01 1.354579475e+00 2.36 -4.044758756e+00 -8.168873274e-01 8.216785439e-01 2.38 -4.256860043e+00 -1.231240418e+00 3.201822165e-01 2.40 -4.449688695e+00 -1.618515662e+00 -1.513576577e-01 2.42 -4.624357911e+00 -1.980062169e+00 -5.943303278e-01 2.44 -4.781924506e+00 -2.317167731e+00 -1.010068205e+00 2.46 -4.923391577e+00 -2.631061469e+00 -1.399848870e+00 2.48 -5.049711052e+00 -2.922916376e+00 -1.764897038e+00 2.50 -5.161786119e+00 -3.193851753e+00 -2.106386474e+00 2.52 -5.260473560e+00 -3.444935534e+00 -2.425441844e+00 2.54 -5.346585963e+00 -3.677186536e+00 -2.723140533e+00 2.56 -5.420893848e+00 -3.891576598e+00 -3.000514398e+00 2.58 -5.484127694e+00 -4.089032632e+00 -3.258551475e+00 2.60 -5.536979867e+00 -4.270438604e+00 -3.498197638e+00 2.62 -5.580106470e+00 -4.436637410e+00 -3.720358202e+00 2.64 -5.614129098e+00 -4.588432689e+00 -3.925899481e+00 2.66 -5.639636528e+00 -4.726590554e+00 -4.115650297e+00 2.68 -5.657186312e+00 -4.851841252e+00 -4.290403434e+00 2.70 -5.667306310e+00 -4.964880748e+00 -4.450917055e+00 2.72 -5.670496150e+00 -5.066372252e+00 -4.597916067e+00 2.74 -5.667228613e+00 -5.156947667e+00 -4.732093434e+00 2.76 -5.657950964e+00 -5.237208991e+00 -4.854111460e+00 2.78 -5.643086211e+00 -5.307729647e+00 -4.964603012e+00 2.80 -5.623034312e+00 -5.369055761e+00 -5.064172714e+00 2.82 -5.598173322e+00 -5.421707387e+00 -5.153398088e+00 2.84 -5.568860485e+00 -5.466179671e+00 -5.232830660e+00 2.86 -5.535433277e+00 -5.502943975e+00 -5.302997029e+00 2.88 -5.498210398e+00 -5.532448948e+00 -5.364399889e+00 2.90 -5.457492719e+00 -5.555121549e+00 -5.417519018e+00 2.92 -5.413564176e+00 -5.571368027e+00 -5.462812235e+00 2.94 -5.366692635e+00 -5.581574860e+00 -5.500716313e+00 2.96 -5.317130703e+00 -5.586109649e+00 -5.531647859e+00 2.98 -5.265116506e+00 -5.585321981e+00 -5.556004169e+00 3.00 -5.210874428e+00 -5.579544242e+00 -5.574164042e+00 3.02 -5.154615814e+00 -5.569092408e+00 -5.586488560e+00 3.04 -5.096539643e+00 -5.554266790e+00 -5.593321851e+00 3.06 -5.036833161e+00 -5.535352753e+00 -5.594991809e+00 3.08 -4.975672488e+00 -5.512621401e+00 -5.591810791e+00 3.10 -4.913223197e+00 -5.486330233e+00 -5.584076289e+00 3.12 -4.849640860e+00 -5.456723768e+00 -5.572071569e+00 3.14 -4.785071571e+00 -5.424034144e+00 -5.556066293e+00 3.16 -4.719652441e+00 -5.388481691e+00 -5.536317106e+00 3.18 -4.653512070e+00 -5.350275475e+00 -5.513068209e+00 3.20 -4.586770995e+00 -5.309613823e+00 -5.486551902e+00 3.22 -4.519542118e+00 -5.266684822e+00 -5.456989107e+00 3.24 -4.451931108e+00 -5.221666795e+00 -5.424589874e+00 3.26 -4.384036790e+00 -5.174728757e+00 -5.389553855e+00 3.28 -4.315951506e+00 -5.126030851e+00 -5.352070774e+00 3.30 -4.247761467e+00 -5.075724760e+00 -5.312320862e+00 3.32 -4.179547082e+00 -5.023954112e+00 -5.270475285e+00 3.34 -4.111383271e+00 -4.970854850e+00 -5.226696550e+00 3.36 -4.043339763e+00 -4.916555603e+00 -5.181138894e+00 3.38 -3.975481380e+00 -4.861178027e+00 -5.133948654e+00 3.40 -3.907868304e+00 -4.804837134e+00 -5.085264631e+00 3.42 -3.840556337e+00 -4.747641613e+00 -5.035218423e+00 3.44 -3.773597137e+00 -4.689694128e+00 -4.983934762e+00 3.46 -3.707038451e+00 -4.631091606e+00 -4.931531821e+00 3.48 -3.640924334e+00 -4.571925509e+00 -4.878121515e+00 3.50 -3.575295357e+00 -4.512282104e+00 -4.823809793e+00 3.52 -3.510188801e+00 -4.452242703e+00 -4.768696907e+00 3.54 -3.445638844e+00 -4.391883911e+00 -4.712877678e+00 3.56 -3.381676739e+00 -4.331277848e+00 -4.656441748e+00 3.58 -3.318330984e+00 -4.270492370e+00 -4.599473821e+00 3.60 -3.255627476e+00 -4.209591275e+00 -4.542053893e+00 3.62 -3.193589668e+00 -4.148634500e+00 -4.484257470e+00 3.64 -3.132238707e+00 -4.087678315e+00 -4.426155784e+00 3.66 -3.071593573e+00 -4.026775499e+00 -4.367815990e+00 3.68 -3.011671209e+00 -3.965975512e+00 -4.309301359e+00 3.70 -2.952486636e+00 -3.905324662e+00 -4.250671464e+00 3.72 -2.894053079e+00 -3.844866260e+00 -4.191982357e+00 3.74 -2.836382067e+00 -3.784640771e+00 -4.133286734e+00 3.76 -2.779483543e+00 -3.724685955e+00 -4.074634097e+00 3.78 -2.723365959e+00 -3.665037001e+00 -4.016070909e+00 3.80 -2.668036372e+00 -3.605726664e+00 -3.957640739e+00 3.82 -2.613500528e+00 -3.546785379e+00 -3.899384406e+00 3.84 -2.559762951e+00 -3.488241387e+00 -3.841340106e+00 3.86 -2.506827015e+00 -3.430120843e+00 -3.783543547e+00 3.88 -2.454695028e+00 -3.372447925e+00 -3.726028068e+00 3.90 -2.403368292e+00 -3.315244934e+00 -3.668824756e+00 3.92 -2.352847180e+00 -3.258532396e+00 -3.611962557e+00 3.94 -2.303131192e+00 -3.202329148e+00 -3.555468386e+00 3.96 -2.254219018e+00 -3.146652435e+00 -3.499367222e+00 3.98 -2.206108597e+00 -3.091517986e+00 -3.443682211e+00 4.00 -2.158797164e+00 -3.036940100e+00 -3.388434757e+00 4.02 -2.109995413e+00 -2.982931721e+00 -3.333644607e+00 4.04 -2.027269891e+00 -2.929504510e+00 -3.279329942e+00 4.06 -1.796656385e+00 -2.876668915e+00 -3.225507451e+00 4.08 -1.060935309e+00 -2.824434239e+00 -3.172192410e+00 4.10 -1.003434477e+00 -2.772808699e+00 -3.119398759e+00 4.12 -9.807249645e-01 -2.721799491e+00 -3.067139164e+00 4.14 -9.584809875e-01 -2.671412844e+00 -3.015425093e+00 4.16 -9.366950877e-01 -2.621654075e+00 -2.964266871e+00 4.18 -9.153598161e-01 -2.572527641e+00 -2.913673747e+00 4.20 -8.944677417e-01 -2.524037189e+00 -2.863653948e+00 4.22 -8.740114589e-01 -2.476185602e+00 -2.814214735e+00 4.24 -8.539835952e-01 -2.428975044e+00 -2.765362457e+00 4.26 -8.343768172e-01 -2.381941797e+00 -2.717102600e+00 4.28 -8.151838367e-01 -2.325419352e+00 -2.669439835e+00 4.30 -7.963974162e-01 -2.224565367e+00 -2.622378061e+00 4.32 -7.780103734e-01 -2.017351287e+00 -2.575920453e+00 4.34 -7.600155860e-01 -1.908236665e+00 -2.530069500e+00 4.36 -7.424059957e-01 -1.870456879e+00 -2.484827045e+00 4.38 -7.251746112e-01 -1.833189472e+00 -2.440194323e+00 4.40 -7.086387028e-01 -1.796434137e+00 -2.396171997e+00 4.42 -6.982916853e-01 -1.760190231e+00 -2.352760189e+00 4.44 -6.949635233e-01 -1.724456795e+00 -2.309958518e+00 4.46 -6.003517358e-01 -1.689232575e+00 -2.267766124e+00 4.48 -4.703445216e-01 -1.654516038e+00 -2.226181703e+00 4.50 -4.621049647e-01 -1.620305391e+00 -2.185203531e+00 4.52 -4.539870888e-01 -1.586598597e+00 -2.144829495e+00 4.54 -4.459902653e-01 -1.553393388e+00 -2.105057111e+00 4.56 -4.381138073e-01 -1.520687285e+00 -2.065883557e+00 4.58 -4.303569729e-01 -1.488477607e+00 -2.027305687e+00 4.60 -4.227189693e-01 -1.456761488e+00 -1.989320059e+00 4.62 -4.151989559e-01 -1.425535887e+00 -1.951922955e+00 4.64 -4.077960477e-01 -1.394797602e+00 -1.915110395e+00 4.66 -4.005093186e-01 -1.364543280e+00 -1.878878164e+00 4.68 -3.933378040e-01 -1.334769428e+00 -1.843221822e+00 4.70 -3.862805041e-01 -1.305472426e+00 -1.808136727e+00 4.72 -3.793363865e-01 -1.276648531e+00 -1.773618046e+00 4.74 -3.725043887e-01 -1.248293892e+00 -1.739660772e+00 4.76 -3.657834207e-01 -1.220404555e+00 -1.706259742e+00 4.78 -3.591723673e-01 -1.192976473e+00 -1.673409643e+00 4.80 -3.526700905e-01 -1.166005515e+00 -1.641105032e+00 4.82 -3.462754315e-01 -1.139487469e+00 -1.609340344e+00 4.84 -3.399872129e-01 -1.113418053e+00 -1.578109906e+00 4.86 -3.338042404e-01 -1.087792921e+00 -1.547407946e+00 4.88 -3.277253052e-01 -1.062607668e+00 -1.517228606e+00 4.90 -3.217491851e-01 -1.037857835e+00 -1.487565949e+00 4.92 -3.150782765e-01 -1.011736265e+00 -1.456369735e+00 4.94 -2.976927344e-01 -9.614021546e-01 -1.397268666e+00 4.96 -2.444564227e-01 -8.232694336e-01 -1.229050451e+00 4.98 -1.281027551e-01 -4.852981437e-01 -7.664062397e-01 5.00 -2.843444620e-22 -9.022269412e-22 -9.453729436e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00