# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = MnPd # 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 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 nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan -4.790374427e+06 -4.790374427e+06 nan nan 0.94 nan nan nan nan -4.077349034e+06 -4.077349034e+06 nan nan 0.96 nan nan nan nan -3.289153229e+06 -3.289153229e+06 nan nan 0.98 nan nan nan nan -2.513319784e+06 -2.513319784e+06 nan nan 1.00 nan nan nan nan -1.811399961e+06 -1.811399961e+06 nan nan 1.02 nan nan nan nan -1.223450660e+06 -1.223450660e+06 nan nan 1.04 nan nan nan nan -7.706832566e+05 -7.706832566e+05 nan nan 1.06 -6.057090061e+05 -6.057090061e+05 nan nan -4.446715703e+05 -4.446715703e+05 nan nan 1.08 -3.395040702e+05 -3.395040702e+05 nan nan -2.285543056e+05 -2.285543056e+05 nan nan 1.10 -1.590582892e+05 -1.590582892e+05 nan nan -1.020859246e+05 -1.020859246e+05 nan nan 1.12 -5.565669417e+04 -5.565669417e+04 nan nan -3.711439163e+04 -3.711439163e+04 nan nan 1.14 -1.119297086e+04 -1.119297086e+04 nan nan -8.948279871e+03 -8.948279871e+03 nan nan 1.16 -1.074282144e+03 -1.074282144e+03 nan nan -9.390169640e+02 -9.390169640e+02 nan nan 1.18 -8.267651995e+02 -8.267651995e+02 -1.365088456e+03 -1.365088456e+03 -3.972230999e+02 -3.972230999e+02 -1.522008866e+03 -1.522008866e+03 1.20 -7.519437604e+02 -7.519437604e+02 -1.261050597e+03 -1.261050597e+03 -3.678297640e+02 -3.678297640e+02 -1.411055548e+03 -1.411055548e+03 1.22 -6.831516149e+02 -6.831516149e+02 -1.164114516e+03 -1.164114516e+03 -3.410530516e+02 -3.410530516e+02 -1.308286494e+03 -1.308286494e+03 1.24 -6.201827991e+02 -6.201827991e+02 -1.073949543e+03 -1.073949543e+03 -3.170694261e+02 -3.170694261e+02 -1.212775063e+03 -1.212775063e+03 1.26 -5.625398548e+02 -5.625398548e+02 -9.901365290e+02 -9.901365290e+02 -2.956538936e+02 -2.956538936e+02 -1.123687910e+03 -1.123687910e+03 1.28 -5.097791055e+02 -5.097791055e+02 -9.121683317e+02 -9.121683317e+02 -2.764604133e+02 -2.764604133e+02 -1.040231437e+03 -1.040231437e+03 1.30 -4.615578868e+02 -4.615578868e+02 -8.395653264e+02 -8.395653264e+02 -2.591343751e+02 -2.591343751e+02 -9.618534347e+02 -9.618534347e+02 1.32 -4.176339765e+02 -4.176339765e+02 -7.718954740e+02 -7.718954740e+02 -2.433145137e+02 -2.433145137e+02 -8.881179852e+02 -8.881179852e+02 1.34 -3.777695217e+02 -3.777695217e+02 -7.086750635e+02 -7.086750635e+02 -2.285948916e+02 -2.285948916e+02 -8.187966158e+02 -8.187966158e+02 1.36 -3.417220535e+02 -3.417220535e+02 -6.493275760e+02 -6.493275760e+02 -2.155303011e+02 -2.155303011e+02 -7.536989421e+02 -7.536989421e+02 1.38 -3.092663280e+02 -3.092663280e+02 -5.934948442e+02 -5.934948442e+02 -2.026529191e+02 -2.026529191e+02 -6.926679625e+02 -6.926679625e+02 1.40 -2.801676497e+02 -2.801676497e+02 -5.410953082e+02 -5.410953082e+02 -1.899953557e+02 -1.899953557e+02 -6.355486200e+02 -6.355486200e+02 1.42 -2.541974775e+02 -2.541974775e+02 -4.920240059e+02 -4.920240059e+02 -1.776258602e+02 -1.776258602e+02 -5.821653708e+02 -5.821653708e+02 1.44 -2.310147524e+02 -2.310147524e+02 -4.461754968e+02 -4.461754968e+02 -1.656029202e+02 -1.656029202e+02 -5.323303768e+02 -5.323303768e+02 1.46 -2.102875565e+02 -2.102875565e+02 -4.034495017e+02 -4.034495017e+02 -1.539775202e+02 -1.539775202e+02 -4.858346429e+02 -4.858346429e+02 1.48 -1.917110457e+02 -1.917110457e+02 -3.637102393e+02 -3.637102393e+02 -1.427730558e+02 -1.427730558e+02 -4.424448759e+02 -4.424448759e+02 1.50 -1.757534053e+02 -1.757534053e+02 -3.267750902e+02 -3.267750902e+02 -1.319883438e+02 -1.319883438e+02 -4.019331761e+02 -4.019331761e+02 1.52 -1.613974435e+02 -1.613974435e+02 -2.924677227e+02 -2.924677227e+02 -1.216283905e+02 -1.216283905e+02 -3.640961755e+02 -3.640961755e+02 1.54 -1.481246039e+02 -1.481246039e+02 -2.606743062e+02 -2.606743062e+02 -1.117231802e+02 -1.117231802e+02 -3.287959593e+02 -3.287959593e+02 1.56 -1.356887429e+02 -1.356887429e+02 -2.313184539e+02 -2.313184539e+02 -1.023055015e+02 -1.023055015e+02 -2.959243093e+02 -2.959243093e+02 1.58 -1.238603804e+02 -1.238603804e+02 -2.043225738e+02 -2.043225738e+02 -9.338707114e+01 -9.338707114e+01 -2.653601574e+02 -2.653601574e+02 1.60 -1.125768936e+02 -1.125768936e+02 -1.800374201e+02 -1.800374201e+02 -8.495918047e+01 -8.495918047e+01 -2.369829542e+02 -2.369829542e+02 1.62 -1.018395976e+02 -1.018395976e+02 -1.580514882e+02 -1.580514882e+02 -7.700805029e+01 -7.700805029e+01 -2.106792919e+02 -2.106792919e+02 1.64 -9.166041522e+01 -9.166041522e+01 -1.378744419e+02 -1.378744419e+02 -6.952762640e+01 -6.952762640e+01 -1.866289040e+02 -1.866289040e+02 1.66 -8.208524849e+01 -8.208524849e+01 -1.194718149e+02 -1.194718149e+02 -6.251839302e+01 -6.251839302e+01 -1.647502597e+02 -1.647502597e+02 1.68 -7.314153503e+01 -7.314153503e+01 -1.028118268e+02 -1.028118268e+02 -5.597776061e+01 -5.597776061e+01 -1.445319063e+02 -1.445319063e+02 1.70 -6.482557179e+01 -6.482557179e+01 -8.783783732e+01 -8.783783732e+01 -4.989546447e+01 -4.989546447e+01 -1.259222360e+02 -1.259222360e+02 1.72 -5.713086025e+01 -5.713086025e+01 -7.446682175e+01 -7.446682175e+01 -4.425520660e+01 -4.425520660e+01 -1.088698710e+02 -1.088698710e+02 1.74 -5.004348753e+01 -5.004348753e+01 -6.259894528e+01 -6.259894528e+01 -3.903807523e+01 -3.903807523e+01 -9.331461662e+01 -9.331461662e+01 1.76 -4.354695001e+01 -4.354695001e+01 -5.212697404e+01 -5.212697404e+01 -3.422579425e+01 -3.422579425e+01 -7.918799878e+01 -7.918799878e+01 1.78 -3.762328903e+01 -3.762328903e+01 -4.294750099e+01 -4.294750099e+01 -2.980330737e+01 -2.980330737e+01 -6.641203288e+01 -6.641203288e+01 1.80 -3.225201548e+01 -3.225201548e+01 -3.499103035e+01 -3.499103035e+01 -2.575891573e+01 -2.575891573e+01 -5.491406800e+01 -5.491406800e+01 1.82 -2.740763498e+01 -2.740763498e+01 -2.812366371e+01 -2.812366371e+01 -2.208227188e+01 -2.208227188e+01 -4.465800893e+01 -4.465800893e+01 1.84 -2.306056449e+01 -2.306056449e+01 -2.225074184e+01 -2.225074184e+01 -1.876211418e+01 -1.876211418e+01 -3.555742209e+01 -3.555742209e+01 1.86 -1.918249987e+01 -1.918249987e+01 -1.726963609e+01 -1.726963609e+01 -1.578402836e+01 -1.578402836e+01 -2.756267832e+01 -2.756267832e+01 1.88 -1.575121475e+01 -1.575121475e+01 -1.307144949e+01 -1.307144949e+01 -1.313019463e+01 -1.313019463e+01 -2.061986404e+01 -2.061986404e+01 1.90 -1.274831151e+01 -1.274831151e+01 -9.541553933e+00 -9.541553933e+00 -1.078097091e+01 -1.078097091e+01 -1.466793846e+01 -1.466793846e+01 1.92 -1.015373717e+01 -1.015373717e+01 -6.559144418e+00 -6.559144418e+00 -8.716886464e+00 -8.716886464e+00 -9.640214418e+00 -9.640214418e+00 1.94 -7.942930118e+00 -7.942930118e+00 -4.019925142e+00 -4.019925142e+00 -6.920493432e+00 -6.920493432e+00 -5.467435663e+00 -5.467435663e+00 1.96 -6.086706850e+00 -6.086706850e+00 -1.881781830e+00 -1.881781830e+00 -5.377385759e+00 -5.377385759e+00 -2.079586157e+00 -2.079586157e+00 1.98 -4.552648856e+00 -4.552648856e+00 -1.175456659e-01 -1.175456659e-01 -4.075257646e+00 -4.075257646e+00 5.943916950e-01 5.943916950e-01 2.00 -3.307669888e+00 -3.307669888e+00 1.290183524e+00 1.290183524e+00 -3.001401437e+00 -3.001401437e+00 2.625940888e+00 2.625940888e+00 2.02 -2.321224151e+00 -2.321224151e+00 2.358627598e+00 2.358627598e+00 -2.141315271e+00 -2.141315271e+00 4.084486564e+00 4.084486564e+00 2.04 -1.567053497e+00 -1.567053497e+00 3.110491912e+00 3.110491912e+00 -1.478932995e+00 -1.478932995e+00 5.036832897e+00 5.036832897e+00 2.06 -1.021633317e+00 -1.021633317e+00 3.574214394e+00 3.574214394e+00 -9.966880639e-01 -9.966880639e-01 5.549490601e+00 5.549490601e+00 2.08 -6.615814219e-01 -6.615814219e-01 3.781974138e+00 3.781974138e+00 -6.751272008e-01 -6.751272008e-01 5.691346824e+00 5.691346824e+00 2.10 -4.624986254e-01 -4.624986254e-01 3.767645209e+00 3.767645209e+00 -4.930696809e-01 -4.930696809e-01 5.534618044e+00 5.534618044e+00 2.12 -3.985458214e-01 -3.985458214e-01 3.566270909e+00 3.566270909e+00 -4.284592026e-01 -4.284592026e-01 5.154102082e+00 5.154102082e+00 2.14 -4.418428598e-01 -4.418428598e-01 3.214202772e+00 3.214202772e+00 -4.590845369e-01 -4.590845369e-01 4.625210159e+00 4.625210159e+00 2.16 -5.624054115e-01 -5.624054115e-01 2.749364790e+00 2.749364790e+00 -5.628998130e-01 -5.628998130e-01 4.007497207e+00 4.007497207e+00 2.18 -7.291396747e-01 -7.291396747e-01 2.211431243e+00 2.211431243e+00 -7.181415899e-01 -7.181415899e-01 3.334040993e+00 3.334040993e+00 2.20 -9.117020267e-01 -9.117020267e-01 1.641041717e+00 1.641041717e+00 -9.036068642e-01 -9.036068642e-01 2.638470582e+00 2.638470582e+00 2.22 -1.082558895e+00 -1.082558895e+00 1.077776368e+00 1.077776368e+00 -1.099052337e+00 -1.099052337e+00 1.954594601e+00 1.954594601e+00 2.24 -1.219889584e+00 -1.219889584e+00 5.552596249e-01 5.552596249e-01 -1.286576288e+00 -1.286576288e+00 1.313784048e+00 1.313784048e+00 2.26 -1.324735543e+00 -1.324735543e+00 7.640097791e-02 7.640097791e-02 -1.462424560e+00 -1.462424560e+00 7.196285507e-01 7.196285507e-01 2.28 -1.404575285e+00 -1.404575285e+00 -3.656308406e-01 -3.656308406e-01 -1.627156540e+00 -1.627156540e+00 1.668900545e-01 1.668900545e-01 2.30 -1.464947856e+00 -1.464947856e+00 -7.758219844e-01 -7.758219844e-01 -1.781115073e+00 -1.781115073e+00 -3.482232484e-01 -3.482232484e-01 2.32 -1.510294775e+00 -1.510294775e+00 -1.157707849e+00 -1.157707849e+00 -1.925638536e+00 -1.925638536e+00 -8.281515046e-01 -8.281515046e-01 2.34 -1.544726454e+00 -1.544726454e+00 -1.514028769e+00 -1.514028769e+00 -2.063475628e+00 -2.063475628e+00 -1.273990428e+00 -1.273990428e+00 2.36 -1.572203656e+00 -1.572203656e+00 -1.846979881e+00 -1.846979881e+00 -2.197993544e+00 -2.197993544e+00 -1.685724534e+00 -1.685724534e+00 2.38 -1.596051135e+00 -1.596051135e+00 -2.157948866e+00 -2.157948866e+00 -2.331498955e+00 -2.331498955e+00 -2.062705772e+00 -2.062705772e+00 2.40 -1.618476091e+00 -1.618476091e+00 -2.447051905e+00 -2.447051905e+00 -2.464077271e+00 -2.464077271e+00 -2.404064185e+00 -2.404064185e+00 2.42 -1.640609477e+00 -1.640609477e+00 -2.713254008e+00 -2.713254008e+00 -2.593949411e+00 -2.593949411e+00 -2.709338502e+00 -2.709338502e+00 2.44 -1.662923044e+00 -1.662923044e+00 -2.954977560e+00 -2.954977560e+00 -2.718682762e+00 -2.718682762e+00 -2.979199220e+00 -2.979199220e+00 2.46 -1.685621971e+00 -1.685621971e+00 -3.170654333e+00 -3.170654333e+00 -2.836186914e+00 -2.836186914e+00 -3.215801835e+00 -3.215801835e+00 2.48 -1.708862312e+00 -1.708862312e+00 -3.359039610e+00 -3.359039610e+00 -2.945056035e+00 -2.945056035e+00 -3.422197078e+00 -3.422197078e+00 2.50 -1.732712308e+00 -1.732712308e+00 -3.519317041e+00 -3.519317041e+00 -3.044451368e+00 -3.044451368e+00 -3.601076994e+00 -3.601076994e+00 2.52 -1.757028993e+00 -1.757028993e+00 -3.651109256e+00 -3.651109256e+00 -3.133672407e+00 -3.133672407e+00 -3.753963764e+00 -3.753963764e+00 2.54 -1.781418617e+00 -1.781418617e+00 -3.754663635e+00 -3.754663635e+00 -3.211982365e+00 -3.211982365e+00 -3.881505589e+00 -3.881505589e+00 2.56 -1.805221790e+00 -1.805221790e+00 -3.830900286e+00 -3.830900286e+00 -3.278604523e+00 -3.278604523e+00 -3.984330475e+00 -3.984330475e+00 2.58 -1.827576640e+00 -1.827576640e+00 -3.881170810e+00 -3.881170810e+00 -3.332774683e+00 -3.332774683e+00 -4.063626554e+00 -4.063626554e+00 2.60 -1.847495191e+00 -1.847495191e+00 -3.906677056e+00 -3.906677056e+00 -3.373839181e+00 -3.373839181e+00 -4.121029937e+00 -4.121029937e+00 2.62 -1.864029902e+00 -1.864029902e+00 -3.908164813e+00 -3.908164813e+00 -3.401415756e+00 -3.401415756e+00 -4.158306760e+00 -4.158306760e+00 2.64 -1.876567679e+00 -1.876567679e+00 -3.886200275e+00 -3.886200275e+00 -3.415516018e+00 -3.415516018e+00 -4.177079028e+00 -4.177079028e+00 2.66 -1.885232665e+00 -1.885232665e+00 -3.841761408e+00 -3.841761408e+00 -3.416529726e+00 -3.416529726e+00 -4.178793105e+00 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