# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = NiPd # 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 2024-11-27 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 1.935230884e+03 1.935230884e+03 nan nan 0.78 nan nan nan nan 1.726501874e+03 1.726501874e+03 nan nan 0.80 nan nan nan nan 1.543487520e+03 1.543487520e+03 nan nan 0.82 nan nan nan nan 1.383175966e+03 1.383175966e+03 nan nan 0.84 nan nan nan nan 1.242596314e+03 1.242596314e+03 nan nan 0.86 1.926260684e+03 1.926260684e+03 nan nan 1.119138493e+03 1.119138493e+03 nan nan 0.88 1.739957054e+03 1.739957054e+03 nan nan 1.010075414e+03 1.010075414e+03 nan nan 0.90 1.573948148e+03 1.573948148e+03 nan nan 9.125943558e+02 9.125943558e+02 nan nan 0.92 1.425957961e+03 1.425957961e+03 nan nan 8.250220261e+02 8.250220261e+02 nan nan 0.94 1.293857372e+03 1.293857372e+03 nan nan 7.461805614e+02 7.461805614e+02 nan nan 0.96 1.175536620e+03 1.175536620e+03 nan nan 6.748564636e+02 6.748564636e+02 nan nan 0.98 1.069338649e+03 1.069338649e+03 1.554249060e+03 1.554249060e+03 6.100084335e+02 6.100084335e+02 1.674505667e+03 1.674505667e+03 1.00 9.738461001e+02 9.738461001e+02 1.418741106e+03 1.418741106e+03 5.508378440e+02 5.508378440e+02 1.529012523e+03 1.529012523e+03 1.02 8.872925420e+02 8.872925420e+02 1.295011374e+03 1.295011374e+03 4.967498740e+02 4.967498740e+02 1.396484696e+03 1.396484696e+03 1.04 8.080724138e+02 8.080724138e+02 1.182061109e+03 1.182061109e+03 4.473143209e+02 4.473143209e+02 1.275543522e+03 1.275543522e+03 1.06 7.353640589e+02 7.353640589e+02 1.078873859e+03 1.078873859e+03 4.023806280e+02 4.023806280e+02 1.165065237e+03 1.165065237e+03 1.08 6.686437556e+02 6.686437556e+02 9.844228067e+02 9.844228067e+02 3.619932447e+02 3.619932447e+02 1.063878576e+03 1.063878576e+03 1.10 6.073061746e+02 6.073061746e+02 8.977685435e+02 8.977685435e+02 3.254795476e+02 3.254795476e+02 9.709870455e+02 9.709870455e+02 1.12 5.507792122e+02 5.507792122e+02 8.181951243e+02 8.181951243e+02 2.923543549e+02 2.923543549e+02 8.857300674e+02 8.857300674e+02 1.14 4.986517379e+02 4.986517379e+02 7.451861804e+02 7.451861804e+02 2.622900154e+02 2.622900154e+02 8.075623270e+02 8.075623270e+02 1.16 4.505955901e+02 4.505955901e+02 6.781955057e+02 6.781955057e+02 2.349504105e+02 2.349504105e+02 7.359524372e+02 7.359524372e+02 1.18 4.063540034e+02 4.063540034e+02 6.166722936e+02 6.166722936e+02 2.100139134e+02 2.100139134e+02 6.703444661e+02 6.703444661e+02 1.20 3.656914953e+02 3.656914953e+02 5.602067421e+02 5.602067421e+02 1.872667245e+02 1.872667245e+02 6.101660720e+02 6.101660720e+02 1.22 3.283938631e+02 3.283938631e+02 5.084332512e+02 5.084332512e+02 1.665431955e+02 1.665431955e+02 5.549338534e+02 5.549338534e+02 1.24 2.945891516e+02 2.945891516e+02 4.608981013e+02 4.608981013e+02 1.476821398e+02 1.476821398e+02 5.041830026e+02 5.041830026e+02 1.26 2.639909335e+02 2.639909335e+02 4.171372856e+02 4.171372856e+02 1.305283891e+02 1.305283891e+02 4.574831142e+02 4.574831142e+02 1.28 2.362725289e+02 2.362725289e+02 3.767880442e+02 3.767880442e+02 1.149339753e+02 1.149339753e+02 4.145051247e+02 4.145051247e+02 1.30 2.111984643e+02 2.111984643e+02 3.396115386e+02 3.396115386e+02 1.007681918e+02 1.007681918e+02 3.750025158e+02 3.750025158e+02 1.32 1.885337879e+02 1.885337879e+02 3.053967559e+02 3.053967559e+02 8.792708320e+01 8.792708320e+01 3.387440959e+02 3.387440959e+02 1.34 1.680212199e+02 1.680212199e+02 2.739272767e+02 2.739272767e+02 7.632489398e+01 7.632489398e+01 3.054970422e+02 3.054970422e+02 1.36 1.494234557e+02 1.494234557e+02 2.452813433e+02 2.452813433e+02 6.588412800e+01 6.588412800e+01 2.750319175e+02 2.750319175e+02 1.38 1.325654405e+02 1.325654405e+02 2.194195106e+02 2.194195106e+02 5.654641929e+01 5.654641929e+01 2.473037314e+02 2.473037314e+02 1.40 1.173013509e+02 1.173013509e+02 1.961218130e+02 1.961218130e+02 4.825080706e+01 4.825080706e+01 2.223300185e+02 2.223300185e+02 1.42 1.034933718e+02 1.034933718e+02 1.751854266e+02 1.751854266e+02 4.094030103e+01 4.094030103e+01 1.998681214e+02 1.998681214e+02 1.44 9.101138559e+01 9.101138559e+01 1.564297030e+02 1.564297030e+02 3.456444786e+01 3.456444786e+01 1.796403968e+02 1.796403968e+02 1.46 7.973198554e+01 7.973198554e+01 1.396852771e+02 1.396852771e+02 2.907385060e+01 2.907385060e+01 1.613671666e+02 1.613671666e+02 1.48 6.954675830e+01 6.954675830e+01 1.247996841e+02 1.247996841e+02 2.442003084e+01 2.442003084e+01 1.448163629e+02 1.448163629e+02 1.50 6.035531201e+01 6.035531201e+01 1.115754787e+02 1.115754787e+02 2.049737570e+01 2.049737570e+01 1.298447731e+02 1.298447731e+02 1.52 5.208196081e+01 5.208196081e+01 9.976701799e+01 9.976701799e+01 1.714445063e+01 1.714445063e+01 1.163393204e+02 1.163393204e+02 1.54 4.466096439e+01 4.466096439e+01 8.913835889e+01 8.913835889e+01 1.420230044e+01 1.420230044e+01 1.041936284e+02 1.041936284e+02 1.56 3.802865651e+01 3.802865651e+01 7.953455163e+01 7.953455163e+01 1.158417375e+01 1.158417375e+01 9.328995501e+01 9.328995501e+01 1.58 3.212643093e+01 3.212643093e+01 7.088573887e+01 7.088573887e+01 9.283200315e+00 9.283200315e+00 8.351712423e+01 8.351712423e+01 1.60 2.690125930e+01 2.690125930e+01 6.312883566e+01 6.312883566e+01 7.296795034e+00 7.296795034e+00 7.477457547e+01 7.477457547e+01 1.62 2.230955803e+01 2.230955803e+01 5.618960328e+01 5.618960328e+01 5.606630508e+00 5.606630508e+00 6.697534508e+01 6.697534508e+01 1.64 1.831447114e+01 1.831447114e+01 4.997772821e+01 4.997772821e+01 4.173226557e+00 4.173226557e+00 6.004035474e+01 6.004035474e+01 1.66 1.488185319e+01 1.488185319e+01 4.440749694e+01 4.440749694e+01 2.957998077e+00 2.957998077e+00 5.388654828e+01 5.388654828e+01 1.68 1.198034804e+01 1.198034804e+01 3.941060505e+01 3.941060505e+01 1.930419158e+00 1.930419158e+00 4.841776988e+01 4.841776988e+01 1.70 9.581797089e+00 9.581797089e+00 3.493325837e+01 3.493325837e+01 1.068825668e+00 1.068825668e+00 4.354071058e+01 4.354071058e+01 1.72 7.640770046e+00 7.640770046e+00 3.092317741e+01 3.092317741e+01 3.523534308e-01 3.523534308e-01 3.917004874e+01 3.917004874e+01 1.74 6.061777952e+00 6.061777952e+00 2.733067037e+01 2.733067037e+01 -2.388579348e-01 -2.388579348e-01 3.524841682e+01 3.524841682e+01 1.76 4.743516782e+00 4.743516782e+00 2.410989656e+01 2.410989656e+01 -7.230862689e-01 -7.230862689e-01 3.173296918e+01 3.173296918e+01 1.78 3.590441730e+00 3.590441730e+00 2.121785292e+01 2.121785292e+01 -1.117122445e+00 -1.117122445e+00 2.858602898e+01 2.858602898e+01 1.80 2.562366050e+00 2.562366050e+00 1.861460550e+01 1.861460550e+01 -1.435945027e+00 -1.435945027e+00 2.576445810e+01 2.576445810e+01 1.82 1.659995325e+00 1.659995325e+00 1.626221918e+01 1.626221918e+01 -1.693343148e+00 -1.693343148e+00 2.321878948e+01 2.321878948e+01 1.84 8.869347743e-01 8.869347743e-01 1.412648795e+01 1.412648795e+01 -1.901714439e+00 -1.901714439e+00 2.090168316e+01 2.090168316e+01 1.86 2.426998099e-01 2.426998099e-01 1.217986014e+01 1.217986014e+01 -2.072408492e+00 -2.072408492e+00 1.877327274e+01 1.877327274e+01 1.88 -2.920773058e-01 -2.920773058e-01 1.039792229e+01 1.039792229e+01 -2.215907038e+00 -2.215907038e+00 1.680884311e+01 1.680884311e+01 1.90 -7.394950800e-01 -7.394950800e-01 8.758101144e+00 8.758101144e+00 -2.341820632e+00 -2.341820632e+00 1.498919702e+01 1.498919702e+01 1.92 -1.120086287e+00 -1.120086287e+00 7.242475051e+00 7.242475051e+00 -2.457502337e+00 -2.457502337e+00 1.329899134e+01 1.329899134e+01 1.94 -1.445658461e+00 -1.445658461e+00 5.845206356e+00 5.845206356e+00 -2.564439368e+00 -2.564439368e+00 1.173082561e+01 1.173082561e+01 1.96 -1.722897645e+00 -1.722897645e+00 4.563930042e+00 4.563930042e+00 -2.662691121e+00 -2.662691121e+00 1.027696329e+01 1.027696329e+01 1.98 -1.958063391e+00 -1.958063391e+00 3.397277024e+00 3.397277024e+00 -2.752621693e+00 -2.752621693e+00 8.928435464e+00 8.928435464e+00 2.00 -2.157267403e+00 -2.157267403e+00 2.343981440e+00 2.343981440e+00 -2.834747723e+00 -2.834747723e+00 7.675497119e+00 7.675497119e+00 2.02 -2.326405663e+00 -2.326405663e+00 1.403003517e+00 1.403003517e+00 -2.909472035e+00 -2.909472035e+00 6.509286911e+00 6.509286911e+00 2.04 -2.471156410e+00 -2.471156410e+00 5.733670933e-01 5.733670933e-01 -2.977076550e+00 -2.977076550e+00 5.422072703e+00 5.422072703e+00 2.06 -2.596806422e+00 -2.596806422e+00 -1.457789733e-01 -1.457789733e-01 -3.037715425e+00 -3.037715425e+00 4.408359473e+00 4.408359473e+00 2.08 -2.707635130e+00 -2.707635130e+00 -7.549531418e-01 -7.549531418e-01 -3.091356685e+00 -3.091356685e+00 3.463362249e+00 3.463362249e+00 2.10 -2.807456081e+00 -2.807456081e+00 -1.258873363e+00 -1.258873363e+00 -3.137785611e+00 -3.137785611e+00 2.582952058e+00 2.582952058e+00 2.12 -2.899534151e+00 -2.899534151e+00 -1.676442588e+00 -1.676442588e+00 -3.176671611e+00 -3.176671611e+00 1.764156798e+00 1.764156798e+00 2.14 -2.986631488e+00 -2.986631488e+00 -2.028818661e+00 -2.028818661e+00 -3.207873625e+00 -3.207873625e+00 1.005236886e+00 1.005236886e+00 2.16 -3.070554132e+00 -3.070554132e+00 -2.337664344e+00 -2.337664344e+00 -3.231539873e+00 -3.231539873e+00 3.048602262e-01 3.048602262e-01 2.18 -3.151218687e+00 -3.151218687e+00 -2.622745834e+00 -2.622745834e+00 -3.247631640e+00 -3.247631640e+00 -3.380363944e-01 -3.380363944e-01 2.20 -3.228236512e+00 -3.228236512e+00 -2.887145929e+00 -2.887145929e+00 -3.255889550e+00 -3.255889550e+00 -9.241727519e-01 -9.241727519e-01 2.22 -3.301154111e+00 -3.301154111e+00 -3.125325504e+00 -3.125325504e+00 -3.255989981e+00 -3.255989981e+00 -1.454073557e+00 -1.454073557e+00 2.24 -3.369456056e+00 -3.369456056e+00 -3.332657172e+00 -3.332657172e+00 -3.248120046e+00 -3.248120046e+00 -1.927652072e+00 -1.927652072e+00 2.26 -3.432590326e+00 -3.432590326e+00 -3.505621667e+00 -3.505621667e+00 -3.232991661e+00 -3.232991661e+00 -2.344576616e+00 -2.344576616e+00 2.28 -3.490228126e+00 -3.490228126e+00 -3.644239310e+00 -3.644239310e+00 -3.211361833e+00 -3.211361833e+00 -2.704599950e+00 -2.704599950e+00 2.30 -3.542176844e+00 -3.542176844e+00 -3.752841863e+00 -3.752841863e+00 -3.183985156e+00 -3.183985156e+00 -3.007492575e+00 -3.007492575e+00 2.32 -3.588204174e+00 -3.588204174e+00 -3.835965662e+00 -3.835965662e+00 -3.151598640e+00 -3.151598640e+00 -3.253002952e+00 -3.253002952e+00 2.34 -3.628038362e+00 -3.628038362e+00 -3.898083144e+00 -3.898083144e+00 -3.114922311e+00 -3.114922311e+00 -3.445051512e+00 -3.445051512e+00 2.36 -3.661379541e+00 -3.661379541e+00 -3.943181789e+00 -3.943181789e+00 -3.074661263e+00 -3.074661263e+00 -3.593671089e+00 -3.593671089e+00 2.38 -3.687902060e+00 -3.687902060e+00 -3.973919319e+00 -3.973919319e+00 -3.031553521e+00 -3.031553521e+00 -3.709322389e+00 -3.709322389e+00 2.40 -3.707366374e+00 -3.707366374e+00 -3.992658227e+00 -3.992658227e+00 -2.986391262e+00 -2.986391262e+00 -3.802513785e+00 -3.802513785e+00 2.42 -3.720013189e+00 -3.720013189e+00 -4.001726911e+00 -4.001726911e+00 -2.940006403e+00 -2.940006403e+00 -3.884102366e+00 -3.884102366e+00 2.44 -3.726177608e+00 -3.726177608e+00 -4.003419520e+00 -4.003419520e+00 -2.893232726e+00 -2.893232726e+00 -3.958636744e+00 -3.958636744e+00 2.46 -3.726228577e+00 -3.726228577e+00 -3.999983150e+00 -3.999983150e+00 -2.846890511e+00 -2.846890511e+00 -4.024647110e+00 -4.024647110e+00 2.48 -3.720870551e+00 -3.720870551e+00 -3.993624334e+00 -3.993624334e+00 -2.801791167e+00 -2.801791167e+00 -4.080475571e+00 -4.080475571e+00 2.50 -3.710879534e+00 -3.710879534e+00 -3.986503777e+00 -3.986503777e+00 -2.758733793e+00 -2.758733793e+00 -4.124577985e+00 -4.124577985e+00 2.52 -3.696887393e+00 -3.696887393e+00 -3.980111207e+00 -3.980111207e+00 -2.718205605e+00 -2.718205605e+00 -4.155609355e+00 -4.155609355e+00 2.54 -3.679413831e+00 -3.679413831e+00 -3.974733542e+00 -3.974733542e+00 -2.680161077e+00 -2.680161077e+00 -4.174417482e+00 -4.174417482e+00 2.56 -3.658945312e+00 -3.658945312e+00 -3.970489724e+00 -3.970489724e+00 -2.644490917e+00 -2.644490917e+00 -4.183113288e+00 -4.183113288e+00 2.58 -3.635957090e+00 -3.635957090e+00 -3.967417908e+00 -3.967417908e+00 -2.611074491e+00 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