# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Ta # implementation = 2015--Purja-Pun-G-P--Ta--LAMMPS--ipr1 # composition = Ta # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 3.171049908e+02 nan 0.78 nan nan nan nan nan nan nan nan 3.120703196e+02 nan 0.80 nan nan nan nan nan nan nan nan 3.076505606e+02 nan 0.82 nan nan nan nan nan nan nan nan 3.037340837e+02 nan 0.84 nan nan nan nan nan 2.933429031e+02 nan nan 3.001926785e+02 nan 0.86 nan nan nan nan nan 2.904198807e+02 nan nan 2.969092424e+02 nan 0.88 nan nan nan nan nan 2.877814209e+02 nan nan 2.938413659e+02 nan 0.90 nan nan nan nan nan 2.854510955e+02 nan nan 2.909989372e+02 nan 0.92 nan nan nan nan nan 2.834034098e+02 nan nan 2.883711558e+02 nan 0.94 nan 2.977144655e+02 nan 3.172048628e+02 3.171718584e+02 2.815508420e+02 nan nan 2.859240944e+02 2.980372973e+02 0.96 nan 2.948122006e+02 nan 3.131385190e+02 3.131033004e+02 2.797930262e+02 2.956051043e+02 nan 2.836500013e+02 2.951902446e+02 0.98 nan 2.921529054e+02 nan 3.093850751e+02 3.093721425e+02 2.780603141e+02 2.930534486e+02 nan 2.815728935e+02 2.925109067e+02 1.00 nan 2.897410009e+02 nan 3.059055508e+02 3.059247075e+02 2.763775945e+02 2.906734232e+02 nan 2.797067708e+02 2.899539528e+02 1.02 nan 2.875318647e+02 nan 3.026806684e+02 3.027305278e+02 2.642621773e+02 2.884071820e+02 nan 2.780348403e+02 2.875269912e+02 1.04 nan 2.854849085e+02 nan 2.997060150e+02 2.997687519e+02 2.410289437e+02 2.862017428e+02 nan 2.765241564e+02 2.852846711e+02 1.06 nan 2.835838848e+02 2.930071955e+02 2.969758387e+02 2.970185066e+02 2.199990465e+02 2.840769970e+02 2.943199233e+02 2.751402353e+02 2.832676002e+02 1.08 2.944592773e+02 2.818106014e+02 2.908339318e+02 2.944718905e+02 2.944688646e+02 2.011221714e+02 2.820961099e+02 2.920949136e+02 2.571139530e+02 2.814705395e+02 1.10 2.922658866e+02 2.801571197e+02 2.888627647e+02 2.921642898e+02 2.921115841e+02 1.842685343e+02 2.803044835e+02 2.900231679e+02 2.355967677e+02 2.798548871e+02 1.12 2.902196563e+02 2.786250987e+02 2.870151446e+02 2.900327048e+02 2.899442769e+02 1.692478850e+02 2.786989558e+02 2.880472277e+02 2.157564274e+02 2.783543452e+02 1.14 2.882795853e+02 2.771953579e+02 2.852717427e+02 2.880627668e+02 2.879635414e+02 1.559585269e+02 2.772425580e+02 2.861409937e+02 1.975896995e+02 2.769145482e+02 1.16 2.864005365e+02 2.758263093e+02 2.836159224e+02 2.862339177e+02 2.861523962e+02 1.442871084e+02 2.758956703e+02 2.842998490e+02 1.810196362e+02 2.755420060e+02 1.18 2.845540019e+02 2.670598158e+02 2.820307791e+02 2.845120996e+02 2.844714807e+02 1.340199427e+02 2.735696219e+02 2.825405581e+02 1.659980657e+02 2.677681784e+02 1.20 2.827813131e+02 2.473692331e+02 2.804854764e+02 2.828736228e+02 2.828838169e+02 1.248104430e+02 2.532779260e+02 2.808929989e+02 1.525650209e+02 2.473119745e+02 1.22 2.811249742e+02 2.291104020e+02 2.789527858e+02 2.813061581e+02 2.813637624e+02 1.162934129e+02 2.346664815e+02 2.793689470e+02 1.406107562e+02 2.280585689e+02 1.24 2.796160531e+02 2.121005906e+02 2.774370485e+02 2.798125764e+02 2.799007146e+02 1.082202766e+02 2.172477345e+02 2.779614929e+02 1.298803147e+02 2.101380370e+02 1.26 2.782347842e+02 1.963701531e+02 2.759938730e+02 2.783976109e+02 2.784981601e+02 1.005110533e+02 2.009019628e+02 2.766549815e+02 1.201366904e+02 1.937238356e+02 1.28 2.769624867e+02 1.818990502e+02 2.746720456e+02 2.770687695e+02 2.771676941e+02 9.322241986e+01 1.856338559e+02 2.754437736e+02 1.112712794e+02 1.787547183e+02 1.30 2.757837109e+02 1.686490645e+02 2.563001890e+02 2.758286937e+02 2.759174275e+02 8.650990765e+01 1.714749770e+02 2.655541050e+02 1.032527230e+02 1.651209339e+02 1.32 2.706899458e+02 1.566074388e+02 2.384558330e+02 2.717068901e+02 2.722633581e+02 8.047753053e+01 1.584947252e+02 2.474695272e+02 9.602074831e+01 1.527954785e+02 1.34 2.526207429e+02 1.456568951e+02 2.221096206e+02 2.534359726e+02 2.540119550e+02 7.507053541e+01 1.466847968e+02 2.308989357e+02 8.946516654e+01 1.417305699e+02 1.36 2.361092477e+02 1.355787332e+02 2.071009676e+02 2.365973083e+02 2.371018556e+02 7.011409341e+01 1.359052291e+02 2.156427683e+02 8.344636483e+01 1.318157768e+02 1.38 2.208583530e+02 1.261951208e+02 1.932849665e+02 2.210240462e+02 2.213837791e+02 6.540326897e+01 1.260094039e+02 2.015346200e+02 7.783139142e+01 1.228886065e+02 1.40 2.066899688e+02 1.174025863e+02 1.805397752e+02 2.065843050e+02 2.067448234e+02 6.080423527e+01 1.169196285e+02 1.883877351e+02 7.250490935e+01 1.148018677e+02 1.42 1.934358911e+02 1.091501573e+02 1.687432844e+02 1.931138864e+02 1.930606248e+02 5.627574198e+01 1.086433243e+02 1.760451778e+02 6.737631610e+01 1.074047304e+02 1.44 1.809461789e+02 1.014192559e+02 1.577641926e+02 1.804782222e+02 1.802479905e+02 5.181652293e+01 1.011819883e+02 1.644439340e+02 6.239448565e+01 1.005323460e+02 1.46 1.691753300e+02 9.422291927e+01 1.474882078e+02 1.686490358e+02 1.683196713e+02 4.742287076e+01 9.445894343e+01 1.536128160e+02 5.756841921e+01 9.405701007e+01 1.48 1.581997694e+02 8.756382150e+01 1.378380760e+02 1.576987464e+02 1.573563580e+02 4.309515365e+01 8.833848862e+01 1.435654810e+02 5.294228470e+01 8.792435440e+01 1.50 1.480588865e+02 8.136512533e+01 1.287659590e+02 1.476524620e+02 1.473606005e+02 3.885619114e+01 8.267643945e+01 1.342302517e+02 4.854502500e+01 8.213212862e+01 1.52 1.386512053e+02 7.548323883e+01 1.202360509e+02 1.384119605e+02 1.382078593e+02 3.475787095e+01 7.735491608e+01 1.254806129e+02 4.439457443e+01 7.669941364e+01 1.54 1.297985793e+02 6.978035946e+01 1.122159969e+02 1.298025797e+02 1.297072135e+02 3.083725363e+01 7.228700358e+01 1.172142790e+02 4.050165841e+01 7.162845785e+01 1.56 1.213786369e+02 6.419309606e+01 1.046754011e+02 1.216635520e+02 1.216847844e+02 2.709278790e+01 6.740419708e+01 1.094160154e+02 3.685731682e+01 6.688619837e+01 1.58 1.134002594e+02 5.877086118e+01 9.758567795e+01 1.139222355e+02 1.140540318e+02 2.347645892e+01 6.265644521e+01 1.021205018e+02 3.342739571e+01 6.241180874e+01 1.60 1.059499837e+02 5.363448521e+01 9.091996821e+01 1.065768880e+02 1.067959327e+02 1.993316380e+01 5.804442625e+01 9.536182171e+01 3.016982460e+01 5.815451361e+01 1.62 9.908135524e+01 4.886674752e+01 8.465301058e+01 9.965113679e+01 9.992115338e+01 1.646297027e+01 5.362788958e+01 8.913627735e+01 2.703690130e+01 5.409012322e+01 1.64 9.276844958e+01 4.448094562e+01 7.876106322e+01 9.316698915e+01 9.344990750e+01 1.310062328e+01 4.947873294e+01 8.338700873e+01 2.398725766e+01 5.020196537e+01 1.66 8.694305196e+01 4.047319928e+01 7.322180861e+01 8.713406716e+01 8.739902720e+01 9.886491911e+00 4.564275625e+01 7.802470016e+01 2.101026635e+01 4.647555947e+01 1.68 8.152148279e+01 3.684504117e+01 6.801427225e+01 8.152780189e+01 8.175463537e+01 6.996055996e+00 4.212282020e+01 7.295005521e+01 1.813168850e+01 4.290124020e+01 1.70 7.640673886e+01 3.358350736e+01 6.311873813e+01 7.627727466e+01 7.645478500e+01 4.620009835e+00 3.888162368e+01 6.807234881e+01 1.537962741e+01 3.947766554e+01 1.72 7.151024577e+01 3.064818403e+01 5.851667986e+01 7.128927249e+01 7.140683680e+01 2.704761293e+00 3.585319111e+01 6.332910983e+01 1.275392334e+01 3.620629515e+01 1.74 6.676131216e+01 2.796804140e+01 5.419068163e+01 6.647581261e+01 6.651535336e+01 1.093332733e+00 3.297087800e+01 5.870712512e+01 1.026716454e+01 3.308683974e+01 1.76 6.211573638e+01 2.546041339e+01 5.012438420e+01 6.178488795e+01 6.172260758e+01 -3.571822324e-01 3.018430331e+01 5.424316446e+01 7.998447630e+00 3.010269435e+01 1.78 5.757903607e+01 2.305580098e+01 4.630240664e+01 5.722862727e+01 5.704799048e+01 -1.720759269e+00 2.745661918e+01 4.999193715e+01 6.026703530e+00 2.721621336e+01 1.80 5.320930694e+01 2.071810736e+01 4.271030013e+01 5.287340299e+01 5.257842740e+01 -2.887999774e+00 2.476444333e+01 4.600049440e+01 4.344839455e+00 2.439228477e+01 1.82 4.906845492e+01 1.844880964e+01 3.933448603e+01 4.878126981e+01 4.840095924e+01 -3.750491684e+00 2.210535163e+01 4.229691779e+01 2.894753001e+00 2.161806156e+01 1.84 4.519223755e+01 1.627064885e+01 3.616220465e+01 4.498134561e+01 4.456449207e+01 -4.370535862e+00 1.950554931e+01 3.888591749e+01 1.605638353e+00 1.890860116e+01 1.86 4.158901611e+01 1.421130765e+01 3.318146613e+01 4.147084959e+01 4.107322654e+01 -4.814248182e+00 1.700161412e+01 3.574645433e+01 4.142013296e-01 1.628857670e+01 1.88 3.825384513e+01 1.229706956e+01 3.038100408e+01 3.822738039e+01 3.789476363e+01 -5.115918313e+00 1.460959492e+01 3.284403119e+01 -7.257229240e-01 1.377088461e+01 1.90 3.517850358e+01 1.055402084e+01 2.775023144e+01 3.522186716e+01 3.497919071e+01 -5.306127870e+00 1.233299923e+01 3.013963045e+01 -1.824912268e+00 1.137937075e+01 1.92 3.234755950e+01 8.995349770e+00 2.527920022e+01 3.242364217e+01 3.227590827e+01 -5.419257033e+00 1.020277039e+01 2.759053084e+01 -2.818320205e+00 9.177384743e+00 1.94 2.972839276e+01 7.609229761e+00 2.295856129e+01 2.979843630e+01 2.973841771e+01 -5.482372856e+00 8.280031012e+00 2.515513650e+01 -3.639311631e+00 7.236615530e+00 1.96 2.727138880e+01 6.366321455e+00 2.077952901e+01 2.730916400e+01 2.732614279e+01 -5.514160787e+00 6.597428848e+00 2.279976703e+01 -4.296222996e+00 5.567054083e+00 1.98 2.492300195e+01 5.237540380e+00 1.873384677e+01 2.492333626e+01 2.500770371e+01 -5.525197899e+00 5.136894257e+00 2.050537097e+01 -4.823975916e+00 4.126275280e+00 2.00 2.264024952e+01 4.200635727e+00 1.681375494e+01 2.261906995e+01 2.276265116e+01 -5.521384631e+00 3.857897997e+00 1.826911574e+01 -5.248947459e+00 2.860588669e+00 2.02 2.040419995e+01 3.239488119e+00 1.501196025e+01 2.038919851e+01 2.058271764e+01 -5.507554313e+00 2.717720611e+00 1.609747750e+01 -5.587212162e+00 1.721799183e+00 2.04 1.821704348e+01 2.338936116e+00 1.332160727e+01 1.823518506e+01 1.846745536e+01 -5.487736518e+00 1.676891214e+00 1.400049606e+01 -5.850328366e+00 6.715335713e-01 2.06 1.608674827e+01 1.485868392e+00 1.173625289e+01 1.615672533e+01 1.641640569e+01 -5.464852606e+00 7.042855769e-01 1.200429262e+01 -6.051355077e+00 -3.196170219e-01 2.08 1.401942261e+01 6.698308153e-01 1.024983871e+01 1.415120120e+01 1.442753019e+01 -5.440626317e+00 -2.237560727e-01 1.016323905e+01 -6.203809058e+00 -1.270637865e+00 2.10 1.203445868e+01 -1.138278521e-01 8.856668685e+00 1.222915596e+01 1.250936492e+01 -5.415941423e+00 -1.120807638e+00 8.538766220e+00 -6.319329113e+00 -2.172512525e+00 2.12 1.018752642e+01 -8.595344149e-01 7.551387879e+00 1.043250477e+01 1.069923921e+01 -5.391415582e+00 -1.981106467e+00 7.154601490e+00 -6.407986785e+00 -2.981520937e+00 2.14 8.551470244e+00 -1.554797802e+00 6.328960424e+00 8.819886868e+00 9.055611462e+00 -5.367838081e+00 -2.775947788e+00 5.990430925e+00 -6.478043882e+00 -3.670408103e+00 2.16 7.162275243e+00 -2.191788846e+00 5.184650006e+00 7.422822787e+00 7.616086921e+00 -5.346348906e+00 -3.480097258e+00 5.005023238e+00 -6.534757226e+00 -4.247495017e+00 2.18 6.005951852e+00 -2.773282398e+00 4.114001364e+00 6.230873217e+00 6.375924402e+00 -5.328415201e+00 -4.090358973e+00 4.154453613e+00 -6.581062870e+00 -4.732078291e+00 2.20 5.041376071e+00 -3.307959833e+00 3.112824070e+00 5.210341870e+00 5.305271293e+00 -5.314626929e+00 -4.616608596e+00 3.398960653e+00 -6.618586012e+00 -5.140160873e+00 2.22 4.219576251e+00 -3.804926735e+00 2.177173906e+00 4.322166667e+00 4.368592646e+00 -5.303928656e+00 -5.070864543e+00 2.705298416e+00 -6.648272802e+00 -5.481688449e+00 2.24 3.494300316e+00 -4.271438436e+00 1.303340537e+00 3.529934900e+00 3.532013202e+00 -5.295282354e+00 -5.462656405e+00 2.048878161e+00 -6.670556466e+00 -5.763175480e+00 2.26 2.828391233e+00 -4.710527438e+00 4.878309011e-01 2.803671517e+00 2.766556586e+00 -5.287811965e+00 -5.798776968e+00 1.412776358e+00 -6.685543194e+00 -5.990078486e+00 2.28 2.196330313e+00 -5.121850294e+00 -2.726427068e-01 2.121860335e+00 2.050661292e+00 -5.280641118e+00 -6.084707406e+00 7.854975622e-01 -6.693291969e+00 -6.170719474e+00 2.30 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