# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni # implementation = 2019--Fischer-F--Cu-Ni--LAMMPS--ipr3 # composition = CuNi # 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 5.744140031e+02 5.744140031e+02 nan nan 0.90 nan nan nan nan 5.173549579e+02 5.173549579e+02 nan nan 0.92 nan nan nan nan 4.664449537e+02 4.664449537e+02 nan nan 0.94 nan nan nan nan 4.209415056e+02 4.209415056e+02 nan nan 0.96 nan nan nan nan 3.802008754e+02 3.802008754e+02 nan nan 0.98 nan nan nan nan 3.436703127e+02 3.436703127e+02 nan nan 1.00 4.855226474e+02 4.855226474e+02 nan nan 3.108797877e+02 3.108797877e+02 nan nan 1.02 4.387611273e+02 4.387611273e+02 nan nan 2.814255297e+02 2.814255297e+02 nan nan 1.04 3.967978672e+02 3.967978672e+02 nan nan 2.549567600e+02 2.549567600e+02 nan nan 1.06 3.591263907e+02 3.591263907e+02 nan nan 2.311703207e+02 2.311703207e+02 nan nan 1.08 3.252945100e+02 3.252945100e+02 nan nan 2.097986483e+02 2.097986483e+02 nan nan 1.10 2.949026681e+02 2.949026681e+02 nan nan 1.906003425e+02 1.906003425e+02 nan nan 1.12 2.676031083e+02 2.676031083e+02 nan nan 1.733585286e+02 1.733585286e+02 nan nan 1.14 2.430930619e+02 2.430930619e+02 3.325827297e+02 3.325827297e+02 1.578784789e+02 1.578784789e+02 3.501632056e+02 3.501632056e+02 1.16 2.211006187e+02 2.211006187e+02 3.022916180e+02 3.022916180e+02 1.439863625e+02 1.439863625e+02 3.180923912e+02 3.180923912e+02 1.18 2.013720122e+02 2.013720122e+02 2.751194065e+02 2.751194065e+02 1.315277528e+02 1.315277528e+02 2.893343630e+02 2.893343630e+02 1.20 1.836698968e+02 1.836698968e+02 2.507437793e+02 2.507437793e+02 1.203602701e+02 1.203602701e+02 2.635457638e+02 2.635457638e+02 1.22 1.677735140e+02 1.677735140e+02 2.288556668e+02 2.288556668e+02 1.103453164e+02 1.103453164e+02 2.404053264e+02 2.404053264e+02 1.24 1.534823616e+02 1.534823616e+02 2.091692683e+02 2.091692683e+02 1.008528209e+02 1.008528209e+02 2.196202821e+02 2.196202821e+02 1.26 1.406209905e+02 1.406209905e+02 1.914371277e+02 1.914371277e+02 9.147099778e+01 9.147099778e+01 2.009295054e+02 2.009295054e+02 1.28 1.290355877e+02 1.290355877e+02 1.754457118e+02 1.754457118e+02 8.255319255e+01 8.255319255e+01 1.840994452e+02 1.840994452e+02 1.30 1.185868198e+02 1.185868198e+02 1.610043082e+02 1.610043082e+02 7.433329338e+01 7.433329338e+01 1.689229217e+02 1.689229217e+02 1.32 1.091478381e+02 1.091478381e+02 1.479412253e+02 1.479412253e+02 6.689773706e+01 6.689773706e+01 1.552162272e+02 1.552162272e+02 1.34 1.006063560e+02 1.006063560e+02 1.361056441e+02 1.361056441e+02 6.017500734e+01 6.017500734e+01 1.428152483e+02 1.428152483e+02 1.36 9.286544866e+01 9.286544866e+01 1.253683474e+02 1.253683474e+02 5.409090570e+01 5.409090570e+01 1.315749991e+02 1.315749991e+02 1.38 8.584155073e+01 8.584155073e+01 1.156177224e+02 1.156177224e+02 4.858152086e+01 4.858152086e+01 1.213707200e+02 1.213707200e+02 1.40 7.946150720e+01 7.946150720e+01 1.067547872e+02 1.067547872e+02 4.359045960e+01 4.359045960e+01 1.120961217e+02 1.120961217e+02 1.42 7.344628881e+01 7.344628881e+01 9.869009043e+01 9.869009043e+01 3.906736619e+01 3.906736619e+01 1.036582441e+02 1.036582441e+02 1.44 6.724525516e+01 6.724525516e+01 9.134270991e+01 9.134270991e+01 3.496711419e+01 3.496711419e+01 9.597356138e+01 9.597356138e+01 1.46 6.110071568e+01 6.110071568e+01 8.464053142e+01 8.464053142e+01 3.124935601e+01 3.124935601e+01 8.896668952e+01 8.896668952e+01 1.48 5.522991903e+01 5.522991903e+01 7.852079007e+01 7.852079007e+01 2.787849880e+01 2.787849880e+01 8.257020228e+01 8.257020228e+01 1.50 4.978355007e+01 4.978355007e+01 7.293000150e+01 7.293000150e+01 2.482360103e+01 2.482360103e+01 7.672466678e+01 7.672466678e+01 1.52 4.480116748e+01 4.480116748e+01 6.782276674e+01 6.782276674e+01 2.205772245e+01 2.205772245e+01 7.137783159e+01 7.137783159e+01 1.54 4.024282700e+01 4.024282700e+01 6.308072586e+01 6.308072586e+01 1.955633668e+01 1.955633668e+01 6.648380311e+01 6.648380311e+01 1.56 3.607261124e+01 3.607261124e+01 5.815163930e+01 5.815163930e+01 1.729578619e+01 1.729578619e+01 6.197386984e+01 6.197386984e+01 1.58 3.225887186e+01 3.225887186e+01 5.314105582e+01 5.314105582e+01 1.525325771e+01 1.525325771e+01 5.730521554e+01 5.730521554e+01 1.60 2.877242494e+01 2.877242494e+01 4.824438769e+01 4.824438769e+01 1.340743940e+01 1.340743940e+01 5.248097863e+01 5.248097863e+01 1.62 2.558620517e+01 2.558620517e+01 4.360654578e+01 4.360654578e+01 1.173892239e+01 1.173892239e+01 4.771231445e+01 4.771231445e+01 1.64 2.267571931e+01 2.267571931e+01 3.932241340e+01 3.932241340e+01 1.023034312e+01 1.023034312e+01 4.315885382e+01 4.315885382e+01 1.66 2.001916294e+01 2.001916294e+01 3.538613449e+01 3.538613449e+01 8.866238319e+00 8.866238319e+00 3.893389347e+01 3.893389347e+01 1.68 1.759736572e+01 1.759736572e+01 3.176811683e+01 3.176811683e+01 7.633261390e+00 7.633261390e+00 3.505127271e+01 3.505127271e+01 1.70 1.539351597e+01 1.539351597e+01 2.844321920e+01 2.844321920e+01 6.520080438e+00 6.520080438e+00 3.148412291e+01 3.148412291e+01 1.72 1.339266067e+01 1.339266067e+01 2.538994715e+01 2.538994715e+01 5.516936688e+00 5.516936688e+00 2.820784455e+01 2.820784455e+01 1.74 1.158094117e+01 1.158094117e+01 2.258913926e+01 2.258913926e+01 4.615124348e+00 4.615124348e+00 2.519964098e+01 2.519964098e+01 1.76 9.944581454e+00 9.944581454e+00 2.002255502e+01 2.002255502e+01 3.806373134e+00 3.806373134e+00 2.243842518e+01 2.243842518e+01 1.78 8.469392397e+00 8.469392397e+00 1.767231644e+01 1.767231644e+01 3.082510656e+00 3.082510656e+00 1.990479289e+01 1.990479289e+01 1.80 7.141079104e+00 7.141079104e+00 1.552130679e+01 1.552130679e+01 2.435570862e+00 2.435570862e+00 1.758090887e+01 1.758090887e+01 1.82 5.945830526e+00 5.945830526e+00 1.355368132e+01 1.355368132e+01 1.857962248e+00 1.857962248e+00 1.545021351e+01 1.545021351e+01 1.84 4.870866442e+00 4.870866442e+00 1.175521467e+01 1.175521467e+01 1.342577036e+00 1.342577036e+00 1.349757642e+01 1.349757642e+01 1.86 3.904703819e+00 3.904703819e+00 1.011325428e+01 1.011325428e+01 8.827938930e-01 8.827938930e-01 1.170962950e+01 1.170962950e+01 1.88 3.036927907e+00 3.036927907e+00 8.616124472e+00 8.616124472e+00 4.723299769e-01 4.723299769e-01 1.007464194e+01 1.007464194e+01 1.90 2.258122140e+00 2.258122140e+00 7.252760723e+00 7.252760723e+00 1.052596057e-01 1.052596057e-01 8.582200308e+00 8.582200308e+00 1.92 1.560023105e+00 1.560023105e+00 6.012688779e+00 6.012688779e+00 -2.237746443e-01 -2.237746443e-01 7.222749782e+00 7.222749782e+00 1.94 9.353399967e-01 9.353399967e-01 4.886063055e+00 4.886063055e+00 -5.194183882e-01 -5.194183882e-01 5.987144364e+00 5.987144364e+00 1.96 3.775075938e-01 3.775075938e-01 3.863722203e+00 3.863722203e+00 -7.855929296e-01 -7.855929296e-01 4.866492108e+00 4.866492108e+00 1.98 -1.194154353e-01 -1.194154353e-01 2.937246049e+00 2.937246049e+00 -1.025680806e+00 -1.025680806e+00 3.852186416e+00 3.852186416e+00 2.00 -5.608596076e-01 -5.608596076e-01 2.098959856e+00 2.098959856e+00 -1.242587286e+00 -1.242587286e+00 2.935886895e+00 2.935886895e+00 2.02 -9.518113436e-01 -9.518113436e-01 1.341934707e+00 1.341934707e+00 -1.438710206e+00 -1.438710206e+00 2.109503824e+00 2.109503824e+00 2.04 -1.296841441e+00 -1.296841441e+00 6.599997001e-01 6.599997001e-01 -1.615919075e+00 -1.615919075e+00 1.365315796e+00 1.365315796e+00 2.06 -1.600128078e+00 -1.600128078e+00 4.773036655e-02 4.773036655e-02 -1.775618132e+00 -1.775618132e+00 6.961305047e-01 6.961305047e-01 2.08 -1.865531755e+00 -1.865531755e+00 -4.997721169e-01 -4.997721169e-01 -1.918902268e+00 -1.918902268e+00 9.548153658e-02 9.548153658e-02 2.10 -2.096665252e+00 -2.096665252e+00 -9.873503209e-01 -9.873503209e-01 -2.046728344e+00 -2.046728344e+00 -4.423070637e-01 -4.423070637e-01 2.12 -2.296996362e+00 -2.296996362e+00 -1.419902001e+00 -1.419902001e+00 -2.159986367e+00 -2.159986367e+00 -9.223773070e-01 -9.223773070e-01 2.14 -2.469950739e+00 -2.469950739e+00 -1.802221596e+00 -1.802221596e+00 -2.259536501e+00 -2.259536501e+00 -1.349504999e+00 -1.349504999e+00 2.16 -2.618892200e+00 -2.618892200e+00 -2.138819243e+00 -2.138819243e+00 -2.346238134e+00 -2.346238134e+00 -1.728207656e+00 -1.728207656e+00 2.18 -2.747039320e+00 -2.747039320e+00 -2.433841186e+00 -2.433841186e+00 -2.420910942e+00 -2.420910942e+00 -2.062738395e+00 -2.062738395e+00 2.20 -2.857299837e+00 -2.857299837e+00 -2.691024572e+00 -2.691024572e+00 -2.484307176e+00 -2.484307176e+00 -2.357041828e+00 -2.357041828e+00 2.22 -2.952160513e+00 -2.952160513e+00 -2.913741525e+00 -2.913741525e+00 -2.537125415e+00 -2.537125415e+00 -2.614728277e+00 -2.614728277e+00 2.24 -3.033791643e+00 -3.033791643e+00 -3.105197084e+00 -3.105197084e+00 -2.580079595e+00 -2.580079595e+00 -2.839120932e+00 -2.839120932e+00 2.26 -3.104004063e+00 -3.104004063e+00 -3.268509570e+00 -3.268509570e+00 -2.613929455e+00 -2.613929455e+00 -3.033392807e+00 -3.033392807e+00 2.28 -3.164157729e+00 -3.164157729e+00 -3.406687000e+00 -3.406687000e+00 -2.639459513e+00 -2.639459513e+00 -3.200633165e+00 -3.200633165e+00 2.30 -3.215166724e+00 -3.215166724e+00 -3.522577364e+00 -3.522577364e+00 -2.657444290e+00 -2.657444290e+00 -3.343849796e+00 -3.343849796e+00 2.32 -3.257602879e+00 -3.257602879e+00 -3.618831656e+00 -3.618831656e+00 -2.668624807e+00 -2.668624807e+00 -3.465924040e+00 -3.465924040e+00 2.34 -3.291875313e+00 -3.291875313e+00 -3.697846342e+00 -3.697846342e+00 -2.673678027e+00 -2.673678027e+00 -3.569514001e+00 -3.569514001e+00 2.36 -3.318409761e+00 -3.318409761e+00 -3.761689200e+00 -3.761689200e+00 -2.673186115e+00 -2.673186115e+00 -3.656947855e+00 -3.656947855e+00 2.38 -3.337711042e+00 -3.337711042e+00 -3.812063900e+00 -3.812063900e+00 -2.667611341e+00 -2.667611341e+00 -3.730141190e+00 -3.730141190e+00 2.40 -3.350315633e+00 -3.350315633e+00 -3.850437664e+00 -3.850437664e+00 -2.657295600e+00 -2.657295600e+00 -3.790570338e+00 -3.790570338e+00 2.42 -3.356773060e+00 -3.356773060e+00 -3.878123436e+00 -3.878123436e+00 -2.642536875e+00 -2.642536875e+00 -3.839425975e+00 -3.839425975e+00 2.44 -3.357616100e+00 -3.357616100e+00 -3.896298853e+00 -3.896298853e+00 -2.623637217e+00 -2.623637217e+00 -3.877788762e+00 -3.877788762e+00 2.46 -3.353314554e+00 -3.353314554e+00 -3.906005155e+00 -3.906005155e+00 -2.600907593e+00 -2.600907593e+00 -3.906671569e+00 -3.906671569e+00 2.48 -3.344252022e+00 -3.344252022e+00 -3.908195682e+00 -3.908195682e+00 -2.574669582e+00 -2.574669582e+00 -3.927017045e+00 -3.927017045e+00 2.50 -3.330762411e+00 -3.330762411e+00 -3.903749387e+00 -3.903749387e+00 -2.545256451e+00 -2.545256451e+00 -3.939671340e+00 -3.939671340e+00 2.52 -3.313192527e+00 -3.313192527e+00 -3.893467561e+00 -3.893467561e+00 -2.513013478e+00 -2.513013478e+00 -3.945358937e+00 -3.945358937e+00 2.54 -3.291902805e+00 -3.291902805e+00 -3.878064188e+00 -3.878064188e+00 -2.478297125e+00 -2.478297125e+00 -3.944707108e+00 -3.944707108e+00 2.56 -3.267254763e+00 -3.267254763e+00 -3.858150626e+00 -3.858150626e+00 -2.441472211e+00 -2.441472211e+00 -3.938242001e+00 -3.938242001e+00 2.58 -3.239598297e+00 -3.239598297e+00 -3.834221763e+00 -3.834221763e+00 -2.402905694e+00 -2.402905694e+00 -3.926399029e+00 -3.926399029e+00 2.60 -3.209261170e+00 -3.209261170e+00 -3.806696906e+00 -3.806696906e+00 -2.362955474e+00 -2.362955474e+00 -3.909542804e+00 -3.909542804e+00 2.62 -3.176533539e+00 -3.176533539e+00 -3.775956278e+00 -3.775956278e+00 -2.321953164e+00 -2.321953164e+00 -3.887976081e+00 -3.887976081e+00 2.64 -3.141645111e+00 -3.141645111e+00 -3.742317643e+00 -3.742317643e+00 -2.280182189e+00 -2.280182189e+00 -3.861988796e+00 -3.861988796e+00 2.66 -3.104745686e+00 -3.104745686e+00 -3.706013929e+00 -3.706013929e+00 -2.237856742e+00 -2.237856742e+00 -3.831893123e+00 -3.831893123e+00 2.68 -3.065898605e+00 -3.065898605e+00 -3.667186814e+00 -3.667186814e+00 -2.195111299e+00 -2.195111299e+00 -3.798029015e+00 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