# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-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 -1.000514060e+06 nan 0.78 nan nan nan nan nan nan nan nan -1.000520530e+06 nan 0.80 nan nan nan nan nan nan nan nan -8.415342478e+05 nan 0.82 nan nan nan nan nan nan nan nan -5.611427279e+05 nan 0.84 nan nan nan nan nan -1.533331432e+05 nan nan -3.689258370e+05 nan 0.86 nan nan nan nan nan -9.169116139e+04 nan nan -2.394470325e+05 nan 0.88 nan nan nan nan nan -5.238768333e+04 nan nan -1.526423156e+05 nan 0.90 nan nan nan nan nan -2.802184679e+04 nan nan -9.432438100e+04 nan 0.92 nan nan nan nan nan -1.351452028e+04 nan nan -5.574060627e+04 nan 0.94 nan -2.813511988e+05 nan -1.000513991e+06 -1.000514025e+06 -5.458157060e+03 nan nan -3.106450351e+04 -2.768095372e+05 0.96 nan -1.868581308e+05 nan -1.000519216e+06 -1.000519249e+06 -1.524794732e+03 -2.015698175e+05 nan -1.593021787e+04 -1.845583267e+05 0.98 nan -1.211343669e+05 nan -9.780405222e+05 -9.794221497e+05 -4.034593154e+01 -1.316005106e+05 nan -7.195033565e+03 -1.207259658e+05 1.00 nan -7.617101746e+04 nan -7.113209931e+05 -7.121488917e+05 2.762989224e+02 -8.370144424e+04 nan -2.611833385e+03 -7.713194872e+04 1.02 nan -4.609394725e+04 nan -5.120675739e+05 -5.121571074e+05 2.642621773e+02 -5.159719074e+04 nan -5.388306516e+02 -4.754748539e+04 1.04 nan -2.652596742e+04 nan -3.650117981e+05 -3.649286346e+05 2.410289437e+02 -3.060398673e+04 nan 1.731901621e+02 -2.770672725e+04 1.06 nan -1.420824639e+04 -1.460561203e+05 -2.571434998e+05 -2.573629625e+05 2.199990465e+02 -1.714879916e+04 -1.745540536e+05 2.797295257e+02 -1.494903989e+04 1.08 -1.781513698e+05 -6.825000949e+03 -9.567615355e+04 -1.781382641e+05 -1.785903385e+05 2.011221714e+02 -8.775123180e+03 -1.165512719e+05 2.571139530e+02 -7.254634310e+03 1.10 -1.197469766e+05 -2.723568539e+03 -6.093498259e+04 -1.207729713e+05 -1.212187934e+05 1.842685343e+02 -3.861062757e+03 -7.594839720e+04 2.355967677e+02 -2.939760844e+03 1.12 -7.877717442e+04 -7.054858456e+02 -3.755802787e+04 -7.989328918e+04 -8.018929369e+04 1.692478850e+02 -1.251450314e+03 -4.822362600e+04 2.157564274e+02 -7.917743952e+02 1.14 -5.069249313e+04 9.216062389e+01 -2.212649778e+04 -5.131921122e+04 -5.140989534e+04 1.559585269e+02 -9.366931342e+01 -2.964224584e+04 1.975896995e+02 6.543084118e+01 1.16 -3.168039790e+04 2.774928415e+02 -1.226300458e+04 -3.170776254e+04 -3.162318765e+04 1.442871084e+02 2.536527318e+02 -1.736645832e+04 1.810196362e+02 2.748371366e+02 1.18 -1.893423835e+04 2.670598158e+02 -6.239114404e+03 -1.860280808e+04 -1.843548611e+04 1.340199427e+02 2.735696219e+02 -9.432390831e+03 1.659980657e+02 2.677681784e+02 1.20 -1.056140897e+04 2.473692331e+02 -2.757295208e+03 -1.019603627e+04 -1.003236051e+04 1.248104430e+02 2.532779260e+02 -4.537905369e+03 1.525650209e+02 2.473119745e+02 1.22 -5.292135395e+03 2.291104020e+02 -8.999071574e+02 -5.065103931e+03 -4.951432844e+03 1.162934129e+02 2.346664815e+02 -1.759877842e+03 1.406107562e+02 2.280585690e+02 1.24 -2.206003948e+03 2.121005906e+02 -3.884249635e+01 -2.120033984e+03 -2.064833110e+03 1.082202766e+02 2.172477345e+02 -3.773360863e+02 1.298803147e+02 2.101380370e+02 1.26 -5.954967282e+02 1.963701531e+02 2.504907354e+02 -5.849051207e+02 -5.702472687e+02 1.005110533e+02 2.009019628e+02 1.652491545e+02 1.201366904e+02 1.937238356e+02 1.28 9.017343181e+01 1.818990502e+02 2.757933436e+02 8.235069343e+01 8.174606176e+01 9.322241986e+01 1.856338559e+02 2.802194312e+02 1.112712794e+02 1.787547183e+02 1.30 2.737000802e+02 1.686490645e+02 2.563001890e+02 2.713951865e+02 2.705746162e+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 1.359052292e+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 2.066899687e+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 5.181652292e+01 1.011819883e+02 1.644439340e+02 6.239448564e+01 1.005323460e+02 1.46 1.691753300e+02 9.422291927e+01 1.474882078e+02 1.686490358e+02 1.683196713e+02 4.742287076e+01 9.445894344e+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 6.978035947e+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 6.419309605e+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 5.877086117e+01 9.758567795e+01 1.139222355e+02 1.140540318e+02 2.347645892e+01 6.265644520e+01 1.021205018e+02 3.342739572e+01 6.241180874e+01 1.60 1.059499837e+02 5.363448521e+01 9.091996822e+01 1.065768880e+02 1.067959327e+02 1.993316380e+01 5.804442625e+01 9.536182171e+01 3.016982461e+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 4.448094561e+01 7.876106322e+01 9.316698915e+01 9.344990750e+01 1.310062327e+01 4.947873294e+01 8.338700873e+01 2.398725766e+01 5.020196538e+01 1.66 8.694305196e+01 4.047319928e+01 7.322180860e+01 8.713406716e+01 8.739902720e+01 9.886491917e+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 6.996056010e+00 4.212282020e+01 7.295005521e+01 1.813168849e+01 4.290124020e+01 1.70 7.640673886e+01 3.358350736e+01 6.311873813e+01 7.627727466e+01 7.645478500e+01 4.620009841e+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 7.140683679e+01 2.704761291e+00 3.585319111e+01 6.332910982e+01 1.275392333e+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 3.308683973e+01 1.76 6.211573638e+01 2.546041339e+01 5.012438420e+01 6.178488796e+01 6.172260758e+01 -3.571822509e-01 3.018430331e+01 5.424316446e+01 7.998447680e+00 3.010269435e+01 1.78 5.757903607e+01 2.305580097e+01 4.630240664e+01 5.722862727e+01 5.704799048e+01 -1.720759274e+00 2.745661918e+01 4.999193715e+01 6.026703530e+00 2.721621337e+01 1.80 5.320930694e+01 2.071810736e+01 4.271030013e+01 5.287340299e+01 5.257842740e+01 -2.887999705e+00 2.476444333e+01 4.600049440e+01 4.344839454e+00 2.439228477e+01 1.82 4.906845492e+01 1.844880963e+01 3.933448603e+01 4.878126981e+01 4.840095924e+01 -3.750491682e+00 2.210535163e+01 4.229691779e+01 2.894753004e+00 2.161806156e+01 1.84 4.519223754e+01 1.627064885e+01 3.616220465e+01 4.498134561e+01 4.456449207e+01 -4.370535860e+00 1.950554930e+01 3.888591749e+01 1.605638355e+00 1.890860116e+01 1.86 4.158901611e+01 1.421130765e+01 3.318146613e+01 4.147084959e+01 4.107322654e+01 -4.814248181e+00 1.700161412e+01 3.574645434e+01 4.142013128e-01 1.628857670e+01 1.88 3.825384513e+01 1.229706957e+01 3.038100408e+01 3.822738039e+01 3.789476363e+01 -5.115918313e+00 1.460959492e+01 3.284403119e+01 -7.257229320e-01 1.377088460e+01 1.90 3.517850358e+01 1.055402083e+01 2.775023144e+01 3.522186716e+01 3.497919071e+01 -5.306127872e+00 1.233299923e+01 3.013963045e+01 -1.824912273e+00 1.137937076e+01 1.92 3.234755950e+01 8.995349767e+00 2.527920022e+01 3.242364217e+01 3.227590827e+01 -5.419257031e+00 1.020277039e+01 2.759053085e+01 -2.818320196e+00 9.177384727e+00 1.94 2.972839276e+01 7.609229770e+00 2.295856129e+01 2.979843630e+01 2.973841771e+01 -5.482372855e+00 8.280031009e+00 2.515513650e+01 -3.639311643e+00 7.236615516e+00 1.96 2.727138880e+01 6.366321452e+00 2.077952901e+01 2.730916400e+01 2.732614279e+01 -5.514160783e+00 6.597428849e+00 2.279976703e+01 -4.296223004e+00 5.567054097e+00 1.98 2.492300195e+01 5.237540380e+00 1.873384678e+01 2.492333626e+01 2.500770371e+01 -5.525197899e+00 5.136894263e+00 2.050537097e+01 -4.823975917e+00 4.126275281e+00 2.00 2.264024952e+01 4.200635711e+00 1.681375494e+01 2.261906995e+01 2.276265116e+01 -5.521384631e+00 3.857897994e+00 1.826911574e+01 -5.248947460e+00 2.860588672e+00 2.02 2.040419995e+01 3.239488112e+00 1.501196025e+01 2.038919851e+01 2.058271764e+01 -5.507554313e+00 2.717720611e+00 1.609747750e+01 -5.587212158e+00 1.721799182e+00 2.04 1.821704348e+01 2.338936119e+00 1.332160727e+01 1.823518506e+01 1.846745535e+01 -5.487736518e+00 1.676891214e+00 1.400049606e+01 -5.850328366e+00 6.715335788e-01 2.06 1.608674827e+01 1.485868381e+00 1.173625287e+01 1.615672533e+01 1.641640569e+01 -5.464852606e+00 7.042855591e-01 1.200429263e+01 -6.051355076e+00 -3.196169845e-01 2.08 1.401942262e+01 6.698308152e-01 1.024983869e+01 1.415120119e+01 1.442753018e+01 -5.440626317e+00 -2.237561219e-01 1.016323904e+01 -6.203809057e+00 -1.270637916e+00 2.10 1.203445869e+01 -1.138278697e-01 8.856668734e+00 1.222915596e+01 1.250936491e+01 -5.415941424e+00 -1.120807624e+00 8.538766236e+00 -6.319329115e+00 -2.172512483e+00 2.12 1.018752640e+01 -8.595344017e-01 7.551387877e+00 1.043250477e+01 1.069923921e+01 -5.391415582e+00 -1.981106467e+00 7.154601483e+00 -6.407986782e+00 -2.981520857e+00 2.14 8.551470259e+00 -1.554797761e+00 6.328960416e+00 8.819886860e+00 9.055611433e+00 -5.367838081e+00 -2.775947776e+00 5.990430930e+00 -6.478043882e+00 -3.670408094e+00 2.16 7.162275240e+00 -2.191788833e+00 5.184650004e+00 7.422822782e+00 7.616086916e+00 -5.346348908e+00 -3.480097257e+00 5.005023239e+00 -6.534757226e+00 -4.247495016e+00 2.18 6.005951855e+00 -2.773282425e+00 4.114001363e+00 6.230873216e+00 6.375924396e+00 -5.328415202e+00 -4.090358974e+00 4.154453612e+00 -6.581062870e+00 -4.732078277e+00 2.20 5.041376073e+00 -3.307959844e+00 3.112824070e+00 5.210341870e+00 5.305271294e+00 -5.314626928e+00 -4.616608586e+00 3.398960657e+00 -6.618586012e+00 -5.140160874e+00 2.22 4.219576259e+00 -3.804926733e+00 2.177173909e+00 4.322166669e+00 4.368592652e+00 -5.303928657e+00 -5.070864542e+00 2.705298413e+00 -6.648272802e+00 -5.481688446e+00 2.24 3.494300314e+00 -4.271438430e+00 1.303340528e+00 3.529934900e+00 3.532013206e+00 -5.295282354e+00 -5.462656400e+00 2.048878163e+00 -6.670556466e+00 -5.763175481e+00 2.26 2.828391236e+00 -4.710527447e+00 4.878309324e-01 2.803671518e+00 2.766556587e+00 -5.287811965e+00 -5.798776966e+00 1.412776351e+00 -6.685543194e+00 -5.990078486e+00 2.28 2.196330309e+00 -5.121850300e+00 -2.726427134e-01 2.121860332e+00 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