# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Al-Co # implementation = 2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr1 # composition = AlCo3 # 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 5.103990544e+04 nan nan 0.98 4.588241718e+04 nan nan 1.00 4.115961145e+04 nan nan 1.02 3.682339281e+04 nan nan 1.04 3.282925186e+04 nan nan 1.06 2.914478822e+04 nan nan 1.08 2.574062458e+04 4.356423596e+04 nan 1.10 2.258192389e+04 3.937474770e+04 4.602097491e+04 1.12 1.964323569e+04 3.548868324e+04 4.176054803e+04 1.14 1.690125402e+04 3.188610897e+04 3.779334381e+04 1.16 1.434354479e+04 2.854387220e+04 3.410442489e+04 1.18 1.196698616e+04 2.543554351e+04 3.066778604e+04 1.20 9.763565765e+03 2.253436775e+04 2.745873449e+04 1.22 7.720703812e+03 1.982066569e+04 2.445417468e+04 1.24 5.824132690e+03 1.727297162e+04 2.163725543e+04 1.26 4.059915881e+03 1.488032967e+04 1.899445027e+04 1.28 2.420459239e+03 1.264350820e+04 1.652547481e+04 1.30 1.330426125e+03 1.055025649e+04 1.422035603e+04 1.32 8.427237430e+02 8.598341859e+03 1.207672793e+04 1.34 6.679785906e+02 6.784844656e+03 1.009030205e+04 1.36 5.980355975e+02 5.106350392e+03 8.248318925e+03 1.38 5.363784871e+02 3.548956878e+03 6.537851046e+03 1.40 4.785096379e+02 2.132571088e+03 4.944309980e+03 1.42 4.247364671e+02 1.227632240e+03 3.449073927e+03 1.44 3.751173199e+02 7.881118879e+02 2.073680104e+03 1.46 3.297027185e+02 6.091322789e+02 1.204272699e+03 1.48 2.884576074e+02 5.395670296e+02 7.780479631e+02 1.50 2.512272607e+02 4.875702765e+02 6.062804410e+02 1.52 2.177622803e+02 4.394109908e+02 5.417124248e+02 1.54 1.877813049e+02 3.947754961e+02 4.921006594e+02 1.56 1.610330945e+02 3.534264266e+02 4.452482226e+02 1.58 1.372844948e+02 3.152473062e+02 4.012755163e+02 1.60 1.162915745e+02 2.801213925e+02 3.602017155e+02 1.62 9.777981979e+01 2.479869520e+02 3.220582065e+02 1.64 8.155860489e+01 2.187395126e+02 2.867792650e+02 1.66 6.741544974e+01 1.922458108e+02 2.542563556e+02 1.68 5.515765439e+01 1.683368255e+02 2.244592958e+02 1.70 4.460222067e+01 1.468294235e+02 1.973142971e+02 1.72 3.557685329e+01 1.275347720e+02 1.727129055e+02 1.74 2.790623657e+01 1.102714078e+02 1.505072149e+02 1.76 2.144633783e+01 9.486987288e+01 1.305332833e+02 1.78 1.605390577e+01 8.119004872e+01 1.125943030e+02 1.80 1.160239734e+01 6.908438448e+01 9.654773940e+01 1.82 7.974231610e+00 5.841048211e+01 8.224900130e+01 1.84 5.057183746e+00 4.901510818e+01 6.954404885e+01 1.86 2.748483524e+00 4.077705676e+01 5.832396711e+01 1.88 9.495037586e-01 3.357051892e+01 4.846008269e+01 1.90 -4.262302638e-01 2.729064367e+01 3.983370189e+01 1.92 -1.459230935e+00 2.183990983e+01 3.232226081e+01 1.94 -2.220110800e+00 1.713307614e+01 2.582524712e+01 1.96 -2.770464167e+00 1.309251975e+01 2.024227046e+01 1.98 -3.163009151e+00 9.651043873e+00 1.548246488e+01 2.00 -3.441760376e+00 6.747249005e+00 1.146396251e+01 2.02 -3.642002361e+00 4.325696004e+00 8.105458606e+00 2.04 -3.790174976e+00 2.333456096e+00 5.335496277e+00 2.06 -3.903729291e+00 7.189879191e-01 3.081548620e+00 2.08 -3.992375984e+00 -5.674532288e-01 1.274089804e+00 2.10 -4.061992316e+00 -1.573111613e+00 -1.522978923e-01 2.12 -4.117001691e+00 -2.343708109e+00 -1.261041882e+00 2.14 -4.160363093e+00 -2.920583064e+00 -2.107348516e+00 2.16 -4.192926745e+00 -3.342269793e+00 -2.742510582e+00 2.18 -4.214978662e+00 -3.643137655e+00 -3.211603534e+00 2.20 -4.226610964e+00 -3.853028214e+00 -3.553464536e+00 2.22 -4.227890873e+00 -3.997127762e+00 -3.800726121e+00 2.24 -4.219335228e+00 -4.096215696e+00 -3.979919182e+00 2.26 -4.201580674e+00 -4.167049816e+00 -4.111774164e+00 2.28 -4.175620700e+00 -4.221516000e+00 -4.211251095e+00 2.30 -4.142466509e+00 -4.266602242e+00 -4.287851494e+00 2.32 -4.102503798e+00 -4.304825496e+00 -4.345884727e+00 2.34 -4.057092372e+00 -4.335995058e+00 -4.387368943e+00 2.36 -4.007173708e+00 -4.359641116e+00 -4.414418066e+00 2.38 -3.953918847e+00 -4.375573770e+00 -4.429242636e+00 2.40 -3.898349512e+00 -4.383875341e+00 -4.434237492e+00 2.42 -3.841420053e+00 -4.384837087e+00 -4.431253001e+00 2.44 -3.783993555e+00 -4.379104494e+00 -4.422088639e+00 2.46 -3.726802360e+00 -4.366558834e+00 -4.407856385e+00 2.48 -3.670414471e+00 -4.348294282e+00 -4.389589922e+00 2.50 -3.615210668e+00 -4.324820968e+00 -4.368182988e+00 2.52 -3.561376266e+00 -4.296670776e+00 -4.344377327e+00 2.54 -3.508897959e+00 -4.263990515e+00 -4.318731681e+00 2.56 -3.457615213e+00 -4.227228095e+00 -4.291709929e+00 2.58 -3.407280135e+00 -4.186520597e+00 -4.263695589e+00 2.60 -3.357603769e+00 -4.141961239e+00 -4.234673331e+00 2.62 -3.308286835e+00 -4.093610353e+00 -4.204745692e+00 2.64 -3.259022016e+00 -4.041489079e+00 -4.173735703e+00 2.66 -3.209512101e+00 -3.985595880e+00 -4.141407333e+00 2.68 -3.159477778e+00 -3.925949450e+00 -4.107562446e+00 2.70 -3.108651692e+00 -3.862630389e+00 -4.072065134e+00 2.72 -3.056862041e+00 -3.795820586e+00 -4.034828197e+00 2.74 -3.003937314e+00 -3.725845097e+00 -3.995790590e+00 2.76 -2.949796690e+00 -3.653115673e+00 -3.954902762e+00 2.78 -2.894478677e+00 -3.578231540e+00 -3.912124195e+00 2.80 -2.837964531e+00 -3.501824644e+00 -3.867429099e+00 2.82 -2.780227347e+00 -3.424571174e+00 -3.820856814e+00 2.84 -2.721464317e+00 -3.347156889e+00 -3.772293614e+00 2.86 -2.661616713e+00 -3.270251866e+00 -3.721861436e+00 2.88 -2.600758021e+00 -3.194483049e+00 -3.669556504e+00 2.90 -2.538967666e+00 -3.120424164e+00 -3.615363850e+00 2.92 -2.476329223e+00 -3.048566021e+00 -3.559258504e+00 2.94 -2.412930028e+00 -2.979289188e+00 -3.501221714e+00 2.96 -2.348862040e+00 -2.912856412e+00 -3.441262122e+00 2.98 -2.284222108e+00 -2.849409890e+00 -3.379430266e+00 3.00 -2.219108919e+00 -2.788974262e+00 -3.315836964e+00 3.02 -2.153624240e+00 -2.731466641e+00 -3.250657249e+00 3.04 -2.087871273e+00 -2.676713008e+00 -3.184121173e+00 3.06 -2.021981825e+00 -2.624467065e+00 -3.116500748e+00 3.08 -1.956154442e+00 -2.574430126e+00 -3.048100144e+00 3.10 -1.890765029e+00 -2.526273364e+00 -2.979248440e+00 3.12 -1.826563361e+00 -2.479653349e+00 -2.910293650e+00 3.14 -1.764733949e+00 -2.434222103e+00 -2.841596030e+00 3.16 -1.706477360e+00 -2.389588783e+00 -2.773456232e+00 3.18 -1.653165189e+00 -2.345529122e+00 -2.706405268e+00 3.20 -1.604888304e+00 -2.301622025e+00 -2.640662257e+00 3.22 -1.561464645e+00 -2.257541310e+00 -2.576538757e+00 3.24 -1.522373048e+00 -2.212993628e+00 -2.514289803e+00 3.26 -1.486990642e+00 -2.167795382e+00 -2.454101872e+00 3.28 -1.454749910e+00 -2.122013413e+00 -2.396085397e+00 3.30 -1.425154397e+00 -2.075765602e+00 -2.340272360e+00 3.32 -1.397762663e+00 -2.030511005e+00 -2.286619240e+00 3.34 -1.372177929e+00 -1.986146204e+00 -2.235019265e+00 3.36 -1.348044000e+00 -1.942799424e+00 -2.185313062e+00 3.38 -1.324765992e+00 -1.900258286e+00 -2.137295121e+00 3.40 -1.302809079e+00 -1.858215183e+00 -2.090727158e+00 3.42 -1.281415832e+00 -1.816409148e+00 -2.045351619e+00 3.44 -1.260484460e+00 -1.774650679e+00 -2.000899993e+00 3.46 -1.239973588e+00 -1.732864501e+00 -1.957098896e+00 3.48 -1.219908781e+00 -1.691196593e+00 -1.913678348e+00 3.50 -1.200351401e+00 -1.650127788e+00 -1.870391976e+00 3.52 -1.181533060e+00 -1.610485162e+00 -1.827065748e+00 3.54 -1.163565721e+00 -1.573216387e+00 -1.783642222e+00 3.56 -1.146601837e+00 -1.539000651e+00 -1.740254561e+00 3.58 -1.130730094e+00 -1.507980973e+00 -1.697254299e+00 3.60 -1.115956082e+00 -1.479853705e+00 -1.655147069e+00 3.62 -1.102212056e+00 -1.454121212e+00 -1.614444593e+00 3.64 -1.089384763e+00 -1.430288596e+00 -1.574962307e+00 3.66 -1.077346592e+00 -1.407960233e+00 -1.538245320e+00 3.68 -1.065975488e+00 -1.386835967e+00 -1.503213380e+00 3.70 -1.055162579e+00 -1.366688816e+00 -1.469711205e+00 3.72 -1.044815367e+00 -1.347344489e+00 -1.437535957e+00 3.74 -1.034857416e+00 -1.328665403e+00 -1.406498608e+00 3.76 -1.025226582e+00 -1.310540286e+00 -1.376428296e+00 3.78 -1.015872781e+00 -1.292880131e+00 -1.347174589e+00 3.80 -1.006755418e+00 -1.275619116e+00 -1.318612701e+00 3.82 -9.978411742e-01 -1.258717801e+00 -1.290659286e+00 3.84 -9.891009561e-01 -1.242169096e+00 -1.263315348e+00 3.86 -9.805081015e-01 -1.225784395e+00 -1.236730491e+00 3.88 -9.720386824e-01 -1.210197362e+00 -1.211277315e+00 3.90 -9.636710001e-01 -1.195117334e+00 -1.187562169e+00 3.92 -9.553851217e-01 -1.180668820e+00 -1.166239201e+00 3.94 -9.471624970e-01 -1.166935881e+00 -1.147666608e+00 3.96 -9.389856358e-01 -1.153938693e+00 -1.131738465e+00 3.98 -9.308378389e-01 -1.141635495e+00 -1.118040766e+00 4.00 -9.227029647e-01 -1.129943636e+00 -1.106090681e+00 4.02 -9.145652302e-01 -1.118763782e+00 -1.095468359e+00 4.04 -9.064090406e-01 -1.107997367e+00 -1.085848195e+00 4.06 -8.982188389e-01 -1.097555549e+00 -1.076987554e+00 4.08 -8.899789767e-01 -1.087362150e+00 -1.068706633e+00 4.10 -8.816736010e-01 -1.077353421e+00 -1.060870079e+00 4.12 -8.732865587e-01 -1.067476628e+00 -1.053373611e+00 4.14 -8.648013137e-01 -1.057688030e+00 -1.046135416e+00 4.16 -8.562008768e-01 -1.047950830e+00 -1.039090713e+00 4.18 -8.474677560e-01 -1.038233622e+00 -1.032188359e+00 4.20 -8.385839130e-01 -1.028509221e+00 -1.025388639e+00 4.22 -8.295307421e-01 -1.018753811e+00 -1.018661597e+00 4.24 -8.202890631e-01 -1.008946288e+00 -1.011985470e+00 4.26 -8.108391304e-01 -9.990677913e-01 -1.005345013e+00 4.28 -8.011606671e-01 -9.891010451e-01 -9.987292773e-01 4.30 -7.912329185e-01 -9.790291315e-01 -9.921285017e-01 4.32 -7.810347301e-01 -9.688361717e-01 -9.855340143e-01 4.34 -7.705446553e-01 -9.585075682e-01 -9.789376734e-01 4.36 -7.597410900e-01 -9.480296817e-01 -9.723312392e-01 4.38 -7.486024453e-01 -9.373898704e-01 -9.657060615e-01 4.40 -7.371073519e-01 -9.265769175e-01 -9.590529956e-01 4.42 -7.252349026e-01 -9.155811591e-01 -9.523624586e-01 4.44 -7.129649375e-01 -9.043946167e-01 -9.456245578e-01 4.46 -7.002783700e-01 -8.930111382e-01 -9.388340273e-01 4.48 -6.871575404e-01 -8.814265455e-01 -9.319710566e-01 4.50 -6.735860936e-01 -8.696387768e-01 -9.250347492e-01 4.52 -6.595492796e-01 -8.576480145e-01 -9.180170562e-01 4.54 -6.450351236e-01 -8.454567878e-01 -9.109096700e-01 4.56 -6.300349869e-01 -8.330700444e-01 -9.037040013e-01 4.58 -6.145440947e-01 -8.204951716e-01 -8.963911570e-01 4.60 -5.985620742e-01 -8.077419689e-01 -8.889619194e-01 4.62 -5.820934802e-01 -7.948225543e-01 -8.814067299e-01 4.64 -5.651483010e-01 -7.817512062e-01 -8.737156724e-01 4.66 -5.477424173e-01 -7.685441263e-01 -8.658784629e-01 4.68 -5.298980003e-01 -7.552191405e-01 -8.578844389e-01 4.70 -5.116438205e-01 -7.417953248e-01 -8.497225575e-01 4.72 -4.930154462e-01 -7.282925778e-01 -8.413813985e-01 4.74 -4.740553127e-01 -7.147311392e-01 -8.328491690e-01 4.76 -4.548126399e-01 -7.011310857e-01 -8.241137211e-01 4.78 -4.353431801e-01 -6.875118074e-01 -8.151625751e-01 4.80 -4.157087874e-01 -6.738914930e-01 -8.059829518e-01 4.82 -3.959768047e-01 -6.602866458e-01 -7.965618176e-01 4.84 -3.762192689e-01 -6.467116457e-01 -7.868859413e-01 4.86 -3.565119456e-01 -6.331783784e-01 -7.769419634e-01 4.88 -3.369332148e-01 -6.196959464e-01 -7.667164828e-01 4.90 -3.175628322e-01 -6.062704714e-01 -7.561961585e-01 4.92 -2.984806048e-01 -5.929050002e-01 -7.453678306e-01 4.94 -2.797650181e-01 -5.795995087e-01 -7.342186594e-01 4.96 -2.614918628e-01 -5.663510164e-01 -7.227362842e-01 4.98 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