# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Cu-Pt # implementation = 2017--Kim-J-S--Cu-Pt--LAMMPS--ipr1 # composition = CuPt3 # 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 1.876910159e+03 nan nan 0.86 1.731870226e+03 nan nan 0.88 1.597687446e+03 nan nan 0.90 1.473566164e+03 nan nan 0.92 1.358768059e+03 1.465295018e+03 nan 0.94 1.252608073e+03 1.363863200e+03 1.830843893e+03 0.96 1.154450627e+03 1.269169825e+03 1.706700658e+03 0.98 1.063706097e+03 1.180779744e+03 1.590639588e+03 1.00 9.798275384e+02 1.098285285e+03 1.482149923e+03 1.02 9.023076484e+02 1.021304550e+03 1.380752388e+03 1.04 8.306759311e+02 9.494798156e+02 1.285997302e+03 1.06 7.644960695e+02 8.824760322e+02 1.197462783e+03 1.08 7.033634805e+02 8.199794157e+02 1.114753069e+03 1.10 6.469030427e+02 7.616961227e+02 1.037496938e+03 1.12 5.947669845e+02 7.073510086e+02 9.653462174e+02 1.14 5.466329217e+02 6.566864617e+02 8.979743877e+02 1.16 5.022020343e+02 6.094613078e+02 8.350752639e+02 1.18 4.611973712e+02 5.654497835e+02 7.763617590e+02 1.20 4.233622768e+02 5.244405709e+02 7.215647198e+02 1.22 3.884589276e+02 4.862358934e+02 6.704318326e+02 1.24 3.562669742e+02 4.506506653e+02 6.227265944e+02 1.26 3.265822787e+02 4.175116956e+02 5.782273452e+02 1.28 2.992157427e+02 3.866569397e+02 5.367263588e+02 1.30 2.739922180e+02 3.579347975e+02 4.980289878e+02 1.32 2.507494964e+02 3.312034552e+02 4.619528603e+02 1.34 2.293373700e+02 3.063302680e+02 4.283271243e+02 1.36 2.096167594e+02 2.831911798e+02 3.969917383e+02 1.38 1.914589047e+02 2.616701808e+02 3.677968039e+02 1.40 1.747446134e+02 2.416587967e+02 3.406019398e+02 1.42 1.593635632e+02 2.230556116e+02 3.152756920e+02 1.44 1.452136542e+02 2.057658186e+02 2.916949813e+02 1.46 1.322004077e+02 1.897008005e+02 2.697445835e+02 1.48 1.202364088e+02 1.747777345e+02 2.493166406e+02 1.50 1.092407882e+02 1.609192233e+02 2.303102031e+02 1.52 9.913874214e+01 1.480529483e+02 2.126307987e+02 1.54 8.986108673e+01 1.361113445e+02 1.961900284e+02 1.56 8.134384423e+01 1.250312965e+02 1.809051860e+02 1.58 7.352785961e+01 1.147538527e+02 1.666989022e+02 1.60 6.635844462e+01 1.052239577e+02 1.534988095e+02 1.62 5.978504786e+01 9.639020206e+01 1.412372280e+02 1.64 5.376094858e+01 8.820458682e+01 1.298508703e+02 1.66 4.824297293e+01 8.062230378e+01 1.192805645e+02 1.68 4.319123071e+01 7.360152907e+01 1.094709946e+02 1.70 3.856887141e+01 6.710323000e+01 1.003704565e+02 1.72 3.434185788e+01 6.109098407e+01 9.193062880e+01 1.74 3.047875675e+01 5.553080938e+01 8.410635868e+01 1.76 2.695054397e+01 5.039100595e+01 7.685546002e+01 1.78 2.373042470e+01 4.564200694e+01 7.013852460e+01 1.80 2.079366635e+01 4.125623945e+01 6.391874483e+01 1.82 1.811744394e+01 3.720799413e+01 5.816174750e+01 1.84 1.568069675e+01 3.347330312e+01 5.283543789e+01 1.86 1.346399554e+01 3.002982580e+01 4.790985362e+01 1.88 1.144941962e+01 2.685674181e+01 4.335702755e+01 1.90 9.620442882e+00 2.393465093e+01 3.915085929e+01 1.92 7.961828362e+00 2.124547943e+01 3.526699479e+01 1.94 6.459530532e+00 1.877239234e+01 3.168271342e+01 1.96 5.100604868e+00 1.649971149e+01 2.837682213e+01 1.98 3.873124122e+00 1.441283869e+01 2.532955640e+01 2.00 2.766100814e+00 1.249818398e+01 2.252248723e+01 2.02 1.769415502e+00 1.074309845e+01 1.993843418e+01 2.04 8.737503956e-01 9.135811472e+00 1.756138381e+01 2.06 7.052792559e-02 7.665371902e+00 1.537641331e+01 2.08 -6.481460880e-01 6.321593214e+00 1.336961899e+01 2.10 -1.289535014e+00 5.095002125e+00 1.152804931e+01 2.12 -1.860320040e+00 3.976790598e+00 9.839642145e+00 2.14 -2.366645152e+00 2.958770976e+00 8.293166099e+00 2.16 -2.814158722e+00 2.033334040e+00 6.878165540e+00 2.18 -3.208051967e+00 1.193409826e+00 5.584909164e+00 2.20 -3.553094496e+00 4.324310093e-01 4.404341853e+00 2.22 -3.853667173e+00 -2.557013107e-01 3.328039638e+00 2.24 -4.113792483e+00 -8.766495623e-01 2.348167551e+00 2.26 -4.337162602e+00 -1.435669551e+00 1.457440201e+00 2.28 -4.527165319e+00 -1.937638336e+00 6.490849032e-01 2.30 -4.686907994e+00 -2.387080255e+00 -8.319280969e-02 2.32 -4.819239677e+00 -2.788191228e+00 -7.452414345e-01 2.34 -4.926771546e+00 -3.144861443e+00 -1.342493647e+00 2.36 -5.011895763e+00 -3.460696529e+00 -1.879994485e+00 2.38 -5.076802899e+00 -3.739037313e+00 -2.362427694e+00 2.40 -5.123498006e+00 -3.982978263e+00 -2.794140345e+00 2.42 -5.153815454e+00 -4.195384688e+00 -3.179165837e+00 2.44 -5.169432620e+00 -4.378908780e+00 -3.521245392e+00 2.46 -5.171882520e+00 -4.536004588e+00 -3.823848124e+00 2.48 -5.162565455e+00 -4.668941966e+00 -4.090189795e+00 2.50 -5.142759759e+00 -4.779819587e+00 -4.323250322e+00 2.52 -5.113631703e+00 -4.870577075e+00 -4.525790118e+00 2.54 -5.076244626e+00 -4.943006309e+00 -4.700365360e+00 2.56 -5.031567352e+00 -4.998761956e+00 -4.849342226e+00 2.58 -4.980481948e+00 -5.039371293e+00 -4.974910187e+00 2.60 -4.923790871e+00 -5.066243347e+00 -5.079094408e+00 2.62 -4.862223545e+00 -5.080677413e+00 -5.163767313e+00 2.64 -4.796442428e+00 -5.083870986e+00 -5.230659379e+00 2.66 -4.727048588e+00 -5.076927146e+00 -5.281369191e+00 2.68 -4.654586845e+00 -5.060861431e+00 -5.317372825e+00 2.70 -4.579550497e+00 -5.036608235e+00 -5.340032592e+00 2.72 -4.502385668e+00 -5.005026760e+00 -5.350605184e+00 2.74 -4.423495310e+00 -4.966906554e+00 -5.350249265e+00 2.76 -4.343242886e+00 -4.922972664e+00 -5.340032552e+00 2.78 -4.261955746e+00 -4.873890421e+00 -5.320938392e+00 2.80 -4.179928242e+00 -4.820269899e+00 -5.293871906e+00 2.82 -4.097424582e+00 -4.762670049e+00 -5.259665694e+00 2.84 -4.014681454e+00 -4.701602548e+00 -5.219085156e+00 2.86 -3.931910439e+00 -4.637535372e+00 -5.172833434e+00 2.88 -3.849300221e+00 -4.570896114e+00 -5.121556018e+00 2.90 -3.767018615e+00 -4.502075070e+00 -5.065845026e+00 2.92 -3.685214437e+00 -4.431428093e+00 -5.006243186e+00 2.94 -3.604019208e+00 -4.359279259e+00 -4.943247534e+00 2.96 -3.523548720e+00 -4.285923320e+00 -4.877312859e+00 2.98 -3.443904474e+00 -4.211628000e+00 -4.808854896e+00 3.00 -3.365174997e+00 -4.136636108e+00 -4.738253297e+00 3.02 -3.287437043e+00 -4.061167506e+00 -4.665854388e+00 3.04 -3.210756698e+00 -3.985420930e+00 -4.591973733e+00 3.06 -3.135190391e+00 -3.909575680e+00 -4.516898508e+00 3.08 -3.060785815e+00 -3.833793179e+00 -4.440889707e+00 3.10 -2.987582772e+00 -3.758218424e+00 -4.364184189e+00 3.12 -2.915613947e+00 -3.682981323e+00 -4.286996577e+00 3.14 -2.844905609e+00 -3.608197940e+00 -4.209521016e+00 3.16 -2.775478256e+00 -3.533971635e+00 -4.131932803e+00 3.18 -2.707347203e+00 -3.460394131e+00 -4.054389900e+00 3.20 -2.640523119e+00 -3.387546489e+00 -3.977034331e+00 3.22 -2.575012511e+00 -3.315500018e+00 -3.899993481e+00 3.24 -2.510818173e+00 -3.244317108e+00 -3.823381290e+00 3.26 -2.447939587e+00 -3.174052006e+00 -3.747299370e+00 3.28 -2.386373297e+00 -3.104751525e+00 -3.671838024e+00 3.30 -2.326113238e+00 -3.036455704e+00 -3.597077200e+00 3.32 -2.267151042e+00 -2.969198413e+00 -3.523087364e+00 3.34 -2.209476318e+00 -2.903007915e+00 -3.449930314e+00 3.36 -2.153076898e+00 -2.837907373e+00 -3.377659925e+00 3.38 -2.097939065e+00 -2.773915332e+00 -3.306322839e+00 3.40 -2.044047761e+00 -2.711046149e+00 -3.235959105e+00 3.42 -1.991386770e+00 -2.649310399e+00 -3.166602763e+00 3.44 -1.939938888e+00 -2.588715239e+00 -3.098282389e+00 3.46 -1.889686073e+00 -2.529264747e+00 -3.031021590e+00 3.48 -1.840609583e+00 -2.470960237e+00 -2.964839463e+00 3.50 -1.792690100e+00 -2.413800537e+00 -2.899751024e+00 3.52 -1.745907838e+00 -2.357782258e+00 -2.835767587e+00 3.54 -1.700242643e+00 -2.302900026e+00 -2.772897129e+00 3.56 -1.655674085e+00 -2.249146706e+00 -2.711144615e+00 3.58 -1.612181534e+00 -2.196513602e+00 -2.650512299e+00 3.60 -1.569712399e+00 -2.144990638e+00 -2.591000001e+00 3.62 -1.522668823e+00 -2.094566524e+00 -2.532605362e+00 3.64 -1.447290190e+00 -2.045228914e+00 -2.475324072e+00 3.66 -1.395658548e+00 -1.996964539e+00 -2.419150087e+00 3.68 -1.410075194e+00 -1.949759338e+00 -2.364075822e+00 3.70 -1.381419948e+00 -1.903598569e+00 -2.310092326e+00 3.72 -1.353361696e+00 -1.858466916e+00 -2.257189449e+00 3.74 -1.325879421e+00 -1.814348585e+00 -2.205355985e+00 3.76 -1.298952534e+00 -1.771227384e+00 -2.154579812e+00 3.78 -1.272560919e+00 -1.729086806e+00 -2.104848011e+00 3.80 -1.246684975e+00 -1.687910099e+00 -2.056146977e+00 3.82 -1.221305657e+00 -1.647652966e+00 -2.008462526e+00 3.84 -1.196404520e+00 -1.605898315e+00 -1.961779980e+00 3.86 -1.171963759e+00 -1.551569373e+00 -1.916084256e+00 3.88 -1.147966245e+00 -1.473304449e+00 -1.871359937e+00 3.90 -1.124395568e+00 -1.407215816e+00 -1.827591346e+00 3.92 -1.101236066e+00 -1.373479456e+00 -1.784762598e+00 3.94 -1.078464960e+00 -1.340557598e+00 -1.742857667e+00 3.96 -1.049394994e+00 -1.308433106e+00 -1.701860426e+00 3.98 -9.624933054e-01 -1.277089015e+00 -1.661754695e+00 4.00 -7.002450059e-01 -1.246508551e+00 -1.622524282e+00 4.02 -2.952438814e-01 -1.216675145e+00 -1.584153019e+00 4.04 -2.586023596e-01 -1.187572453e+00 -1.546624789e+00 4.06 -2.515688735e-01 -1.159184362e+00 -1.509923558e+00 4.08 -2.447219284e-01 -1.131495002e+00 -1.474033400e+00 4.10 -2.380564411e-01 -1.104488755e+00 -1.438938517e+00 4.12 -2.315674782e-01 -1.078150263e+00 -1.404623257e+00 4.14 -2.252502512e-01 -1.052464426e+00 -1.371072133e+00 4.16 -2.191001134e-01 -1.027416416e+00 -1.338269836e+00 4.18 -2.131125549e-01 -1.002991669e+00 -1.306201248e+00 4.20 -2.072831987e-01 -9.791758935e-01 -1.274851454e+00 4.22 -2.016077972e-01 -9.559550688e-01 -1.244205744e+00 4.24 -1.960822274e-01 -9.333154429e-01 -1.214249630e+00 4.26 -1.907024876e-01 -9.112435330e-01 -1.184968845e+00 4.28 -1.854646935e-01 -8.897261225e-01 -1.156349351e+00 4.30 -1.803650741e-01 -8.687502582e-01 -1.128377340e+00 4.32 -1.753999684e-01 -8.483032476e-01 -1.101039241e+00 4.34 -1.705658217e-01 -8.283726544e-01 -1.074321715e+00 4.36 -1.658591822e-01 -8.089462945e-01 -1.048211665e+00 4.38 -1.612766974e-01 -7.900122311e-01 -1.022696230e+00 4.40 -1.568151111e-01 -7.715587697e-01 -9.977627833e-01 4.42 -1.520722220e-01 -7.517716520e-01 -9.711225865e-01 4.44 -1.420714470e-01 -7.079233679e-01 -9.140635094e-01 4.46 -1.146580984e-01 -5.823025729e-01 -7.532609990e-01 4.48 -5.809502534e-02 -3.085618185e-01 -4.018971349e-01 4.50 -6.448484980e-23 -2.710864258e-22 -2.406756559e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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