# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--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 2024-03-01 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 1.887068072e+02 nan nan 1.06 1.794020802e+02 nan nan 1.08 1.705044528e+02 nan nan 1.10 1.619968303e+02 nan nan 1.12 1.538628431e+02 2.007606228e+02 nan 1.14 1.460868139e+02 1.916186819e+02 nan 1.16 1.386537271e+02 1.828488996e+02 1.748129458e+02 1.18 1.315491996e+02 1.744366167e+02 1.673259599e+02 1.20 1.247594524e+02 1.663677632e+02 1.601185940e+02 1.22 1.182712845e+02 1.586288333e+02 1.531810430e+02 1.24 1.120720474e+02 1.512068610e+02 1.465038388e+02 1.26 1.061496207e+02 1.440893975e+02 1.400778385e+02 1.28 1.004923894e+02 1.372644892e+02 1.338942130e+02 1.30 9.508922181e+01 1.307206565e+02 1.279444363e+02 1.32 8.992944884e+01 1.244468744e+02 1.222202745e+02 1.34 8.500284381e+01 1.184325532e+02 1.167137760e+02 1.36 8.029960364e+01 1.126675204e+02 1.114172619e+02 1.38 7.581033065e+01 1.071420032e+02 1.063233157e+02 1.40 7.152601527e+01 1.018466124e+02 1.014247754e+02 1.42 6.743801958e+01 9.677232624e+01 9.671472382e+01 1.44 6.353806155e+01 9.191047534e+01 9.218648044e+01 1.46 5.981819999e+01 8.725272843e+01 8.783359343e+01 1.48 5.627082022e+01 8.279107851e+01 8.364983160e+01 1.50 5.288862038e+01 7.851782968e+01 7.962917691e+01 1.52 4.966459829e+01 7.442558457e+01 7.576581718e+01 1.54 4.659203900e+01 7.050723229e+01 7.205413899e+01 1.56 4.366450283e+01 6.675593697e+01 6.848872100e+01 1.58 4.087581394e+01 6.316512669e+01 6.506432732e+01 1.60 3.822004938e+01 5.972848303e+01 6.177590121e+01 1.62 3.569152873e+01 5.643993094e+01 5.861855902e+01 1.64 3.328480404e+01 5.329362911e+01 5.558758431e+01 1.66 3.099465032e+01 5.028396075e+01 5.267842215e+01 1.68 2.881605639e+01 4.740552475e+01 4.988667367e+01 1.70 2.674421614e+01 4.465312722e+01 4.720809078e+01 1.72 2.477452019e+01 4.202177338e+01 4.463857105e+01 1.74 2.290254781e+01 3.950665978e+01 4.217415284e+01 1.76 2.112405932e+01 3.710316686e+01 3.981101050e+01 1.78 1.943498869e+01 3.480685186e+01 3.754544981e+01 1.80 1.783143656e+01 3.261344189e+01 3.537390354e+01 1.82 1.630966345e+01 3.051882748e+01 3.329292719e+01 1.84 1.486608332e+01 2.851905619e+01 3.129919487e+01 1.86 1.349725738e+01 2.661032665e+01 2.938949527e+01 1.88 1.219988817e+01 2.478898274e+01 2.756072787e+01 1.90 1.097081384e+01 2.305150802e+01 2.580989915e+01 1.92 9.807002730e+00 2.139452044e+01 2.413411908e+01 1.94 8.705548130e+00 1.981476719e+01 2.253059758e+01 1.96 7.663663258e+00 1.830911978e+01 2.099664119e+01 1.98 6.678676462e+00 1.687456936e+01 1.952964985e+01 2.00 5.748026595e+00 1.550822216e+01 1.812711374e+01 2.02 4.869258595e+00 1.420729513e+01 1.678661025e+01 2.04 4.040019235e+00 1.296911176e+01 1.550580111e+01 2.06 3.258053048e+00 1.179109809e+01 1.428242950e+01 2.08 2.521198412e+00 1.067077881e+01 1.311431736e+01 2.10 1.827383795e+00 9.605773577e+00 1.199936272e+01 2.12 1.174624155e+00 8.593793406e+00 1.093553717e+01 2.14 5.610174748e-01 7.632637280e+00 9.920883404e+00 2.16 -1.525856033e-02 6.720188830e+00 8.953512803e+00 2.18 -5.559497500e-01 5.854413162e+00 8.031603151e+00 2.20 -1.062728443e+00 5.033353808e+00 7.153396401e+00 2.22 -1.537196481e+00 4.255129785e+00 6.317196522e+00 2.24 -1.980888021e+00 3.517932778e+00 5.521367414e+00 2.26 -2.395272250e+00 2.820024416e+00 4.764330892e+00 2.28 -2.781755987e+00 2.159733659e+00 4.044564741e+00 2.30 -3.141686196e+00 1.535454280e+00 3.360600830e+00 2.32 -3.476352378e+00 9.456424458e-01 2.711023294e+00 2.34 -3.786988887e+00 3.888143847e-01 2.094466765e+00 2.36 -4.074777152e+00 -1.364558575e-01 1.509614679e+00 2.38 -4.340847802e+00 -6.315385781e-01 9.551976173e-01 2.40 -4.586282713e+00 -1.097750495e+00 4.299917232e-01 2.42 -4.812116983e+00 -1.536356750e+00 -6.718284480e-02 2.44 -5.019340814e+00 -1.948572835e+00 -5.374634013e-01 2.46 -5.208901331e+00 -2.335566450e+00 -9.819461751e-01 2.48 -5.381704327e+00 -2.698459289e+00 -1.401687703e+00 2.50 -5.538615938e+00 -3.038328759e+00 -1.797706179e+00 2.52 -5.680464250e+00 -3.356209641e+00 -2.170982754e+00 2.54 -5.808040854e+00 -3.653095685e+00 -2.522462803e+00 2.56 -5.922102322e+00 -3.929941144e+00 -2.853057140e+00 2.58 -6.023371645e+00 -4.187662259e+00 -3.163643198e+00 2.60 -6.112539598e+00 -4.427138683e+00 -3.455066170e+00 2.62 -6.190266060e+00 -4.649214855e+00 -3.728140113e+00 2.64 -6.257181282e+00 -4.854701321e+00 -3.983649015e+00 2.66 -6.313887101e+00 -5.044376013e+00 -4.222347823e+00 2.68 -6.360958110e+00 -5.218985471e+00 -4.444963448e+00 2.70 -6.398942782e+00 -5.379246030e+00 -4.652195722e+00 2.72 -6.428364545e+00 -5.525844958e+00 -4.844718336e+00 2.74 -6.449722823e+00 -5.659441552e+00 -5.023179743e+00 2.76 -6.463494026e+00 -5.780668197e+00 -5.188204027e+00 2.78 -6.470132511e+00 -5.890131381e+00 -5.340391751e+00 2.80 -6.470071497e+00 -5.988412680e+00 -5.480320769e+00 2.82 -6.463723947e+00 -6.076069703e+00 -5.608547017e+00 2.84 -6.451483419e+00 -6.153636998e+00 -5.725605278e+00 2.86 -6.433724874e+00 -6.221626933e+00 -5.832009915e+00 2.88 -6.410805464e+00 -6.280530541e+00 -5.928255590e+00 2.90 -6.383065275e+00 -6.330818330e+00 -6.014817948e+00 2.92 -6.350828053e+00 -6.372941073e+00 -6.092154287e+00 2.94 -6.314401896e+00 -6.407330557e+00 -6.160704203e+00 2.96 -6.274079484e+00 -6.434400315e+00 -6.220890210e+00 2.98 -6.230109647e+00 -6.454546326e+00 -6.273118345e+00 3.00 -6.182726772e+00 -6.468147687e+00 -6.317778752e+00 3.02 -6.132341137e+00 -6.475567270e+00 -6.355246239e+00 3.04 -6.079094446e+00 -6.477152339e+00 -6.385880827e+00 3.06 -6.023213967e+00 -6.473235164e+00 -6.410028276e+00 3.08 -5.964915448e+00 -6.464133592e+00 -6.428020591e+00 3.10 -5.904403618e+00 -6.450151615e+00 -6.440176512e+00 3.12 -5.841872664e+00 -6.431579904e+00 -6.446801993e+00 3.14 -5.777506691e+00 -6.408696331e+00 -6.448190659e+00 3.16 -5.711480168e+00 -6.381766467e+00 -6.444624246e+00 3.18 -5.643958343e+00 -6.351044066e+00 -6.436373035e+00 3.20 -5.575097659e+00 -6.316771525e+00 -6.423696263e+00 3.22 -5.505046135e+00 -6.279180336e+00 -6.406842521e+00 3.24 -5.433943746e+00 -6.238491512e+00 -6.386050144e+00 3.26 -5.361922780e+00 -6.194916002e+00 -6.361547583e+00 3.28 -5.289108180e+00 -6.148655092e+00 -6.333553766e+00 3.30 -5.215617877e+00 -6.099900785e+00 -6.302278444e+00 3.32 -5.141563107e+00 -6.048836175e+00 -6.267922530e+00 3.34 -5.067048710e+00 -5.995635801e+00 -6.230678424e+00 3.36 -4.992173426e+00 -5.940465987e+00 -6.190730326e+00 3.38 -4.917030171e+00 -5.883485178e+00 -6.148254538e+00 3.40 -4.841706305e+00 -5.824844252e+00 -6.103419761e+00 3.42 -4.766123522e+00 -5.764686828e+00 -6.056387373e+00 3.44 -4.685456696e+00 -5.703149562e+00 -6.007311704e+00 3.46 -4.593188880e+00 -5.640362425e+00 -5.956340300e+00 3.48 -4.517323778e+00 -5.576448983e+00 -5.903614176e+00 3.50 -4.443158650e+00 -5.511526652e+00 -5.849268066e+00 3.52 -4.369201017e+00 -5.445706954e+00 -5.793430654e+00 3.54 -4.295506806e+00 -5.379095761e+00 -5.736224805e+00 3.56 -4.222128168e+00 -5.311793527e+00 -5.677767791e+00 3.58 -4.149113659e+00 -5.243895511e+00 -5.618171498e+00 3.60 -4.076508413e+00 -5.175491999e+00 -5.557542633e+00 3.62 -4.004354304e+00 -5.106658020e+00 -5.495982926e+00 3.64 -3.932690104e+00 -5.035315453e+00 -5.433589319e+00 3.66 -3.861551639e+00 -4.951770002e+00 -5.370454151e+00 3.68 -3.790971924e+00 -4.871098314e+00 -5.306665338e+00 3.70 -3.720981313e+00 -4.802396041e+00 -5.242306545e+00 3.72 -3.651607622e+00 -4.733602939e+00 -5.177457349e+00 3.74 -3.582876263e+00 -4.664780580e+00 -5.112193404e+00 3.76 -3.514810361e+00 -4.595987034e+00 -5.046586593e+00 3.78 -3.447430876e+00 -4.527277015e+00 -4.980705178e+00 3.80 -3.380756708e+00 -4.458702026e+00 -4.914613940e+00 3.82 -3.314804809e+00 -4.390310498e+00 -4.848374325e+00 3.84 -3.249590282e+00 -4.322147920e+00 -4.782044572e+00 3.86 -3.185126480e+00 -4.254256967e+00 -4.715679842e+00 3.88 -3.121425100e+00 -4.186677626e+00 -4.649332347e+00 3.90 -3.058496272e+00 -4.119447312e+00 -4.583051463e+00 3.92 -2.996348644e+00 -4.052600982e+00 -4.516883851e+00 3.94 -2.934989462e+00 -3.986171243e+00 -4.450873567e+00 3.96 -2.874424654e+00 -3.920188459e+00 -4.385062167e+00 3.98 -2.814658896e+00 -3.854680853e+00 -4.319488814e+00 4.00 -2.755695691e+00 -3.789674599e+00 -4.254190373e+00 4.02 -2.697537434e+00 -3.725193921e+00 -4.189201512e+00 4.04 -2.640185476e+00 -3.661261181e+00 -4.124554790e+00 4.06 -2.583640187e+00 -3.597896963e+00 -4.060280751e+00 4.08 -2.527901019e+00 -3.535120158e+00 -3.996408003e+00 4.10 -2.472966554e+00 -3.472948044e+00 -3.932963308e+00 4.12 -2.418834570e+00 -3.411396360e+00 -3.869971656e+00 4.14 -2.365502081e+00 -3.350479381e+00 -3.807456345e+00 4.16 -2.312965393e+00 -3.290209989e+00 -3.745439053e+00 4.18 -2.261220153e+00 -3.230599736e+00 -3.683932833e+00 4.20 -2.210261386e+00 -3.171658918e+00 -3.621988770e+00 4.22 -2.160083546e+00 -3.113396628e+00 -3.555133395e+00 4.24 -2.110680551e+00 -3.055820820e+00 -3.484266591e+00 4.26 -2.062045828e+00 -2.998938365e+00 -3.425270887e+00 4.28 -2.014172345e+00 -2.942755109e+00 -3.367230043e+00 4.30 -1.967052649e+00 -2.887275922e+00 -3.309780815e+00 4.32 -1.920678900e+00 -2.832504749e+00 -3.252934685e+00 4.34 -1.875042904e+00 -2.778444660e+00 -3.196702064e+00 4.36 -1.830136144e+00 -2.725097897e+00 -3.141092345e+00 4.38 -1.785949808e+00 -2.672465913e+00 -3.086113947e+00 4.40 -1.742474821e+00 -2.620549424e+00 -3.031774362e+00 4.42 -1.699701870e+00 -2.569348441e+00 -2.978080198e+00 4.44 -1.657621428e+00 -2.518862314e+00 -2.925037223e+00 4.46 -1.616223785e+00 -2.469089767e+00 -2.872650407e+00 4.48 -1.575499067e+00 -2.420028936e+00 -2.820923955e+00 4.50 -1.535437261e+00 -2.371677402e+00 -2.769861351e+00 4.52 -1.496028237e+00 -2.324032222e+00 -2.719465390e+00 4.54 -1.457261771e+00 -2.277089964e+00 -2.669738217e+00 4.56 -1.419127562e+00 -2.230846737e+00 -2.620681356e+00 4.58 -1.381615256e+00 -2.185298214e+00 -2.572295742e+00 4.60 -1.344714465e+00 -2.140439667e+00 -2.524581758e+00 4.62 -1.308414783e+00 -2.096265987e+00 -2.477539255e+00 4.64 -1.272705807e+00 -2.052771715e+00 -2.431167588e+00 4.66 -1.237577153e+00 -2.009951061e+00 -2.385465641e+00 4.68 -1.203018476e+00 -1.967797927e+00 -2.340431852e+00 4.70 -1.169019485e+00 -1.926305935e+00 -2.296064238e+00 4.72 -1.135569960e+00 -1.885468440e+00 -2.252360420e+00 4.74 -1.102659769e+00 -1.845278555e+00 -2.209317648e+00 4.76 -1.070278886e+00 -1.805729170e+00 -2.166932817e+00 4.78 -1.038417403e+00 -1.766812966e+00 -2.125202496e+00 4.80 -1.007065550e+00 -1.728522439e+00 -2.084122941e+00 4.82 -9.762125800e-01 -1.690849911e+00 -2.043690120e+00 4.84 -9.398328309e-01 -1.653787550e+00 -2.003899730e+00 4.86 -8.268588722e-01 -1.617327381e+00 -1.964747211e+00 4.88 -3.891157960e-01 -1.581461306e+00 -1.926227768e+00 4.90 -3.670423224e-01 -1.546181114e+00 -1.888336388e+00 4.92 -3.541687245e-01 -1.511478496e+00 -1.851067850e+00 4.94 -3.416062580e-01 -1.477345056e+00 -1.814416744e+00 4.96 -3.293493483e-01 -1.443772326e+00 -1.778377485e+00 4.98 -3.173924637e-01 -1.410751779e+00 -1.742944325e+00 5.00 -3.057301177e-01 -1.378274834e+00 -1.708111370e+00 5.02 -2.943568706e-01 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