# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Nd # implementation = 2018--Jang-H-S--Mg-Nd--LAMMPS--ipr1 # composition = MgNd # 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 9.157850279e+01 9.157850279e+01 nan nan 0.90 nan nan nan nan 8.747614646e+01 8.747614646e+01 nan nan 0.92 nan nan nan nan 8.355611242e+01 8.355611242e+01 nan nan 0.94 nan nan nan nan 7.980993489e+01 7.980993489e+01 nan nan 0.96 nan nan nan nan 7.622955512e+01 7.622955512e+01 nan nan 0.98 nan nan nan nan 7.280730232e+01 7.280730232e+01 nan nan 1.00 nan nan nan nan 6.953587523e+01 6.953587523e+01 nan nan 1.02 nan nan nan nan 6.640832449e+01 6.640832449e+01 nan nan 1.04 1.592103725e+02 1.592103725e+02 nan nan 6.341803584e+01 6.341803584e+01 nan nan 1.06 1.515885594e+02 1.515885594e+02 nan nan 6.055871391e+01 6.055871391e+01 nan nan 1.08 1.443171988e+02 1.443171988e+02 nan nan 5.782436685e+01 5.782436685e+01 nan nan 1.10 1.373801709e+02 1.373801709e+02 nan nan 5.520929156e+01 5.520929156e+01 nan nan 1.12 1.307621095e+02 1.307621095e+02 1.585352193e+02 1.585352193e+02 5.270805962e+01 5.270805962e+01 nan nan 1.14 1.244483659e+02 1.244483659e+02 1.519834392e+02 1.519834392e+02 5.031550385e+01 5.031550385e+01 1.578625425e+02 1.578625425e+02 1.16 1.184249753e+02 1.184249753e+02 1.456779931e+02 1.456779931e+02 4.802670551e+01 4.802670551e+01 1.514160056e+02 1.514160056e+02 1.18 1.126786240e+02 1.126786240e+02 1.396101083e+02 1.396101083e+02 4.583698202e+01 4.583698202e+01 1.452101330e+02 1.452101330e+02 1.20 1.071966185e+02 1.071966185e+02 1.337713136e+02 1.337713136e+02 4.374187537e+01 4.374187537e+01 1.392363415e+02 1.392363415e+02 1.22 1.019668561e+02 1.019668561e+02 1.281534299e+02 1.281534299e+02 4.173714100e+01 4.173714100e+01 1.334863485e+02 1.334863485e+02 1.24 9.697779675e+01 9.697779675e+01 1.227485596e+02 1.227485596e+02 3.981873721e+01 3.981873721e+01 1.279521608e+02 1.279521608e+02 1.26 9.221843663e+01 9.221843663e+01 1.175490778e+02 1.175490778e+02 3.798281511e+01 3.798281511e+01 1.226260652e+02 1.226260652e+02 1.28 8.767828249e+01 8.767828249e+01 1.125476226e+02 1.125476226e+02 3.622570904e+01 3.622570904e+01 1.175006181e+02 1.175006181e+02 1.30 8.334732761e+01 8.334732761e+01 1.077370866e+02 1.077370866e+02 3.454392747e+01 3.454392747e+01 1.125686362e+02 1.125686362e+02 1.32 7.921602875e+01 7.921602875e+01 1.031106081e+02 1.031106081e+02 3.293414431e+01 3.293414431e+01 1.078231874e+02 1.078231874e+02 1.34 7.527528424e+01 7.527528424e+01 9.866156283e+01 9.866156283e+01 3.139319070e+01 3.139319070e+01 1.032575822e+02 1.032575822e+02 1.36 7.151641308e+01 7.151641308e+01 9.438355606e+01 9.438355606e+01 2.991804716e+01 2.991804716e+01 9.886536506e+01 9.886536506e+01 1.38 6.793113515e+01 6.793113515e+01 9.027041473e+01 9.027041473e+01 2.850583615e+01 2.850583615e+01 9.464030612e+01 9.464030612e+01 1.40 6.451155228e+01 6.451155228e+01 8.631617998e+01 8.631617998e+01 2.715381501e+01 2.715381501e+01 9.057639355e+01 9.057639355e+01 1.42 6.125013020e+01 6.125013020e+01 8.251509994e+01 8.251509994e+01 2.585936923e+01 2.585936923e+01 8.666782589e+01 8.666782589e+01 1.44 5.813968150e+01 5.813968150e+01 7.886162268e+01 7.886162268e+01 2.462000609e+01 2.462000609e+01 8.290900465e+01 8.290900465e+01 1.46 5.517334923e+01 5.517334923e+01 7.535038949e+01 7.535038949e+01 2.343334858e+01 2.343334858e+01 7.929452733e+01 7.929452733e+01 1.48 5.234459143e+01 5.234459143e+01 7.197622830e+01 7.197622830e+01 2.229712968e+01 2.229712968e+01 7.581918056e+01 7.581918056e+01 1.50 4.964716629e+01 4.964716629e+01 6.873414735e+01 6.873414735e+01 2.120918688e+01 2.120918688e+01 7.247793353e+01 7.247793353e+01 1.52 4.707511812e+01 4.707511812e+01 6.561932910e+01 6.561932910e+01 2.016745703e+01 2.016745703e+01 6.926593166e+01 6.926593166e+01 1.54 4.462276393e+01 4.462276393e+01 6.262712432e+01 6.262712432e+01 1.916997138e+01 1.916997138e+01 6.617849049e+01 6.617849049e+01 1.56 4.228468064e+01 4.228468064e+01 5.975304632e+01 5.975304632e+01 1.821485097e+01 1.821485097e+01 6.321108975e+01 6.321108975e+01 1.58 4.005569295e+01 4.005569295e+01 5.699276550e+01 5.699276550e+01 1.730030217e+01 1.730030217e+01 6.035936770e+01 6.035936770e+01 1.60 3.793086179e+01 3.793086179e+01 5.434210397e+01 5.434210397e+01 1.642461248e+01 1.642461248e+01 5.761911560e+01 5.761911560e+01 1.62 3.590547324e+01 3.590547324e+01 5.179703036e+01 5.179703036e+01 1.558614659e+01 1.558614659e+01 5.498627243e+01 5.498627243e+01 1.64 3.397502808e+01 3.397502808e+01 4.935365490e+01 4.935365490e+01 1.478334256e+01 1.478334256e+01 5.245691975e+01 5.245691975e+01 1.66 3.213523179e+01 3.213523179e+01 4.700822454e+01 4.700822454e+01 1.401470825e+01 1.401470825e+01 5.002727681e+01 5.002727681e+01 1.68 3.038198503e+01 3.038198503e+01 4.475711831e+01 4.475711831e+01 1.327881794e+01 1.327881794e+01 4.769369572e+01 4.769369572e+01 1.70 2.871137456e+01 2.871137456e+01 4.259684280e+01 4.259684280e+01 1.257430908e+01 1.257430908e+01 4.545265689e+01 4.545265689e+01 1.72 2.711966462e+01 2.711966462e+01 4.052402784e+01 4.052402784e+01 1.189987926e+01 1.189987926e+01 4.330076460e+01 4.330076460e+01 1.74 2.560328871e+01 2.560328871e+01 3.853542223e+01 3.853542223e+01 1.125428329e+01 1.125428329e+01 4.123474268e+01 4.123474268e+01 1.76 2.415884176e+01 2.415884176e+01 3.662788973e+01 3.662788973e+01 1.063633047e+01 1.063633047e+01 3.925143039e+01 3.925143039e+01 1.78 2.278307264e+01 2.278307264e+01 3.479840507e+01 3.479840507e+01 1.004488194e+01 1.004488194e+01 3.734777845e+01 3.734777845e+01 1.80 2.147287709e+01 2.147287709e+01 3.304405023e+01 3.304405023e+01 9.478848281e+00 9.478848281e+00 3.552084514e+01 3.552084514e+01 1.82 2.022529093e+01 2.022529093e+01 3.136201066e+01 3.136201066e+01 8.937187086e+00 8.937187086e+00 3.376779263e+01 3.376779263e+01 1.84 1.903748360e+01 1.903748360e+01 2.974957183e+01 2.974957183e+01 8.418900785e+00 8.418900785e+00 3.208588335e+01 3.208588335e+01 1.86 1.790675204e+01 1.790675204e+01 2.820411572e+01 2.820411572e+01 7.923034514e+00 7.923034514e+00 3.047247655e+01 3.047247655e+01 1.88 1.683051482e+01 1.683051482e+01 2.672311755e+01 2.672311755e+01 7.448674117e+00 7.448674117e+00 2.892502491e+01 2.892502491e+01 1.90 1.580630654e+01 1.580630654e+01 2.530414256e+01 2.530414256e+01 6.994944238e+00 6.994944238e+00 2.744107137e+01 2.744107137e+01 1.92 1.483177256e+01 1.483177256e+01 2.394484292e+01 2.394484292e+01 6.561006517e+00 6.561006517e+00 2.601824596e+01 2.601824596e+01 1.94 1.390466390e+01 1.390466390e+01 2.264295472e+01 2.264295472e+01 6.146057882e+00 6.146057882e+00 2.465426282e+01 2.465426282e+01 1.96 1.302283242e+01 1.302283242e+01 2.139629508e+01 2.139629508e+01 5.749328915e+00 5.749328915e+00 2.334691726e+01 2.334691726e+01 1.98 1.218422619e+01 1.218422619e+01 2.020275937e+01 2.020275937e+01 5.370082311e+00 5.370082311e+00 2.209408296e+01 2.209408296e+01 2.00 1.138688517e+01 1.138688517e+01 1.906031851e+01 1.906031851e+01 5.007611398e+00 5.007611398e+00 2.089370929e+01 2.089370929e+01 2.02 1.062893697e+01 1.062893697e+01 1.796701632e+01 1.796701632e+01 4.661238808e+00 4.661238808e+00 1.974381865e+01 1.974381865e+01 2.04 9.908592897e+00 9.908592897e+00 1.692096707e+01 1.692096707e+01 4.330315053e+00 4.330315053e+00 1.864250397e+01 1.864250397e+01 2.06 9.224144128e+00 9.224144128e+00 1.592035294e+01 1.592035294e+01 4.014217336e+00 4.014217336e+00 1.758792622e+01 1.758792622e+01 2.08 8.573958118e+00 8.573958118e+00 1.496342179e+01 1.496342179e+01 3.712348345e+00 3.712348345e+00 1.657831213e+01 1.657831213e+01 2.10 7.956475129e+00 7.956475129e+00 1.404848475e+01 1.404848475e+01 3.424135111e+00 3.424135111e+00 1.561195184e+01 1.561195184e+01 2.12 7.370204945e+00 7.370204945e+00 1.317391415e+01 1.317391415e+01 3.149027936e+00 3.149027936e+00 1.468719674e+01 1.468719674e+01 2.14 6.813723728e+00 6.813723728e+00 1.233814128e+01 1.233814128e+01 2.886499364e+00 2.886499364e+00 1.380245734e+01 1.380245734e+01 2.16 6.285671029e+00 6.285671029e+00 1.153965444e+01 1.153965444e+01 2.636043206e+00 2.636043206e+00 1.295620122e+01 1.295620122e+01 2.18 5.784746930e+00 5.784746930e+00 1.077699687e+01 1.077699687e+01 2.397173615e+00 2.397173615e+00 1.214695103e+01 1.214695103e+01 2.20 5.309709321e+00 5.309709321e+00 1.004876489e+01 1.004876489e+01 2.169424201e+00 2.169424201e+00 1.137328259e+01 1.137328259e+01 2.22 4.859371306e+00 4.859371306e+00 9.353606030e+00 9.353606030e+00 1.952347193e+00 1.952347193e+00 1.063382306e+01 1.063382306e+01 2.24 4.432598724e+00 4.432598724e+00 8.690217235e+00 8.690217235e+00 1.745512641e+00 1.745512641e+00 9.927249140e+00 9.927249140e+00 2.26 4.028307784e+00 4.028307784e+00 8.057343147e+00 8.057343147e+00 1.548507651e+00 1.548507651e+00 9.252285332e+00 9.252285332e+00 2.28 3.645462817e+00 3.645462817e+00 7.453774438e+00 7.453774438e+00 1.360935667e+00 1.360935667e+00 8.607702303e+00 8.607702303e+00 2.30 3.283074116e+00 3.283074116e+00 6.878346185e+00 6.878346185e+00 1.182415775e+00 1.182415775e+00 7.992315264e+00 7.992315264e+00 2.32 2.940195894e+00 2.940195894e+00 6.329936325e+00 6.329936325e+00 1.012582049e+00 1.012582049e+00 7.404982418e+00 7.404982418e+00 2.34 2.615924318e+00 2.615924318e+00 5.807464143e+00 5.807464143e+00 8.510829235e-01 8.510829235e-01 6.844603466e+00 6.844603466e+00 2.36 2.309395647e+00 2.309395647e+00 5.309888824e+00 5.309888824e+00 6.975805964e-01 6.975805964e-01 6.310118152e+00 6.310118152e+00 2.38 2.019784441e+00 2.019784441e+00 4.836208042e+00 4.836208042e+00 5.517504598e-01 5.517504598e-01 5.800504873e+00 5.800504873e+00 2.40 1.746301869e+00 1.746301869e+00 4.385456611e+00 4.385456611e+00 4.132805569e-01 4.132805569e-01 5.314779323e+00 5.314779323e+00 2.42 1.488194075e+00 1.488194075e+00 3.956705171e+00 3.956705171e+00 2.818710635e-01 2.818710635e-01 4.851993190e+00 4.851993190e+00 2.44 1.244740637e+00 1.244740637e+00 3.549058926e+00 3.549058926e+00 1.572337940e-01 1.572337940e-01 4.411232897e+00 4.411232897e+00 2.46 1.015253077e+00 1.015253077e+00 3.161656419e+00 3.161656419e+00 3.909172933e-02 3.909172933e-02 3.991618385e+00 3.991618385e+00 2.48 7.990734555e-01 7.990734555e-01 2.793668355e+00 2.793668355e+00 -7.282143395e-02 -7.282143395e-02 3.592301939e+00 3.592301939e+00 2.50 5.955730206e-01 5.955730206e-01 2.444296458e+00 2.444296458e+00 -1.787617138e-01 -1.787617138e-01 3.212467052e+00 3.212467052e+00 2.52 4.041509179e-01 4.041509179e-01 2.112772375e+00 2.112772375e+00 -2.789752539e-01 -2.789752539e-01 2.851327331e+00 2.851327331e+00 2.54 2.242329620e-01 2.242329620e-01 1.798356608e+00 1.798356608e+00 -3.736987167e-01 -3.736987167e-01 2.508125435e+00 2.508125435e+00 2.56 5.527046208e-02 5.527046208e-02 1.500337492e+00 1.500337492e+00 -4.631597061e-01 -4.631597061e-01 2.182132060e+00 2.182132060e+00 2.58 -1.032609003e-01 -1.032609003e-01 1.218030202e+00 1.218030202e+00 -5.476010959e-01 -5.476010959e-01 1.872644943e+00 1.872644943e+00 2.60 -2.518621427e-01 -2.518621427e-01 9.507757960e-01 9.507757960e-01 -6.272732091e-01 -6.272732091e-01 1.578987916e+00 1.578987916e+00 2.62 -3.910120050e-01 -3.910120050e-01 6.979402894e-01 6.979402894e-01 -7.022268513e-01 -7.022268513e-01 1.300509981e+00 1.300509981e+00 2.64 -5.211679265e-01 -5.211679265e-01 4.589137662e-01 4.589137662e-01 -7.727438339e-01 -7.727438339e-01 1.036584425e+00 1.036584425e+00 2.66 -6.427669805e-01 -6.427669805e-01 2.331095139e-01 2.331095139e-01 -8.390112907e-01 -8.390112907e-01 7.866079559e-01 7.866079559e-01 2.68 -7.562267664e-01 -7.562267664e-01 1.996319429e-02 1.996319429e-02 -9.012091843e-01 -9.012091843e-01 5.499998799e-01 5.499998799e-01 2.70 -8.619462615e-01 -8.619462615e-01 -1.810679620e-01 -1.810679620e-01 -9.595105828e-01 -9.595105828e-01 3.262012963e-01 3.262012963e-01 2.72 -9.603066358e-01 -9.603066358e-01 -3.705059288e-01 -3.705059288e-01 -1.014081924e+00 -1.014081924e+00 1.146743259e-01 1.146743259e-01 2.74 -1.051672031e+00 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