# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = VY # 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 1.671741356e+02 1.671741356e+02 nan nan 0.90 nan nan nan nan 1.573334024e+02 1.573334024e+02 nan nan 0.92 nan nan nan nan 1.480690830e+02 1.480690830e+02 nan nan 0.94 nan nan nan nan 1.393463146e+02 1.393463146e+02 nan nan 0.96 nan nan nan nan 1.311324110e+02 1.311324110e+02 nan nan 0.98 nan nan nan nan 1.233967237e+02 1.233967237e+02 nan nan 1.00 nan nan nan nan 1.161105123e+02 1.161105123e+02 nan nan 1.02 nan nan nan nan 1.092468230e+02 1.092468230e+02 nan nan 1.04 1.517616746e+02 1.517616746e+02 nan nan 1.027803753e+02 1.027803753e+02 nan nan 1.06 1.440062890e+02 1.440062890e+02 nan nan 9.668745517e+01 9.668745517e+01 nan nan 1.08 1.366249653e+02 1.366249653e+02 nan nan 9.094581618e+01 9.094581618e+01 nan nan 1.10 1.295995967e+02 1.295995967e+02 nan nan 8.553458608e+01 8.553458608e+01 nan nan 1.12 1.229129806e+02 1.229129806e+02 1.576000507e+02 1.576000507e+02 8.043417983e+01 8.043417983e+01 nan nan 1.14 1.165487717e+02 1.165487717e+02 1.503271475e+02 1.503271475e+02 7.562621807e+01 7.562621807e+01 1.958953123e+02 1.958953123e+02 1.16 1.104914374e+02 1.104914374e+02 1.433525646e+02 1.433525646e+02 7.109345087e+01 7.109345087e+01 1.870551602e+02 1.870551602e+02 1.18 1.047262161e+02 1.047262161e+02 1.366648306e+02 1.366648306e+02 6.681968639e+01 6.681968639e+01 1.785745112e+02 1.785745112e+02 1.20 9.923907715e+01 9.923907715e+01 1.302528974e+02 1.302528974e+02 6.278972401e+01 6.278972401e+01 1.704395072e+02 1.704395072e+02 1.22 9.401668328e+01 9.401668328e+01 1.241061252e+02 1.241061252e+02 5.898929190e+01 5.898929190e+01 1.626368077e+02 1.626368077e+02 1.24 8.904635496e+01 8.904635496e+01 1.182142681e+02 1.182142681e+02 5.540498849e+01 5.540498849e+01 1.551535709e+02 1.551535709e+02 1.26 8.431603666e+01 8.431603666e+01 1.125674591e+02 1.125674591e+02 5.202422771e+01 5.202422771e+01 1.479774354e+02 1.479774354e+02 1.28 7.981426488e+01 7.981426488e+01 1.071561976e+02 1.071561976e+02 4.883518774e+01 4.883518774e+01 1.410965025e+02 1.410965025e+02 1.30 7.553013795e+01 7.553013795e+01 1.019713353e+02 1.019713353e+02 4.582676307e+01 4.582676307e+01 1.344993196e+02 1.344993196e+02 1.32 7.145328732e+01 7.145328732e+01 9.700406395e+01 9.700406395e+01 4.298851961e+01 4.298851961e+01 1.281748635e+02 1.281748635e+02 1.34 6.757385050e+01 6.757385050e+01 9.224590285e+01 9.224590285e+01 4.031065261e+01 4.031065261e+01 1.221125248e+02 1.221125248e+02 1.36 6.388244532e+01 6.388244532e+01 8.768868730e+01 8.768868730e+01 3.778394739e+01 3.778394739e+01 1.163020927e+02 1.163020927e+02 1.38 6.037014561e+01 6.037014561e+01 8.332455700e+01 8.332455700e+01 3.539974249e+01 3.539974249e+01 1.107337403e+02 1.107337403e+02 1.40 5.702845815e+01 5.702845815e+01 7.914594507e+01 7.914594507e+01 3.314989518e+01 3.314989518e+01 1.053980106e+02 1.053980106e+02 1.42 5.384930083e+01 5.384930083e+01 7.514556748e+01 7.514556748e+01 3.102674921e+01 3.102674921e+01 1.002858030e+02 1.002858030e+02 1.44 5.082498197e+01 5.082498197e+01 7.131641278e+01 7.131641278e+01 2.902310457e+01 2.902310457e+01 9.538835974e+01 9.538835974e+01 1.46 4.794818069e+01 4.794818069e+01 6.765173223e+01 6.765173223e+01 2.713218923e+01 2.713218923e+01 9.069725377e+01 9.069725377e+01 1.48 4.521192833e+01 4.521192833e+01 6.414503026e+01 6.414503026e+01 2.534763263e+01 2.534763263e+01 8.620437628e+01 8.620437628e+01 1.50 4.260959085e+01 4.260959085e+01 6.079005531e+01 6.079005531e+01 2.366344090e+01 2.366344090e+01 8.190192507e+01 8.190192507e+01 1.52 4.013485216e+01 4.013485216e+01 5.758079093e+01 5.758079093e+01 2.207397358e+01 2.207397358e+01 7.778239320e+01 7.778239320e+01 1.54 3.778169823e+01 3.778169823e+01 5.451144725e+01 5.451144725e+01 2.057392192e+01 2.057392192e+01 7.383855808e+01 7.383855808e+01 1.56 3.554440215e+01 3.554440215e+01 5.157645273e+01 5.157645273e+01 1.915828850e+01 1.915828850e+01 7.006347099e+01 7.006347099e+01 1.58 3.341750987e+01 3.341750987e+01 4.877044621e+01 4.877044621e+01 1.782236814e+01 1.782236814e+01 6.645044694e+01 6.645044694e+01 1.60 3.139582674e+01 3.139582674e+01 4.608826922e+01 4.608826922e+01 1.656173001e+01 1.656173001e+01 6.299305490e+01 6.299305490e+01 1.62 2.947440469e+01 2.947440469e+01 4.352495863e+01 4.352495863e+01 1.537220094e+01 1.537220094e+01 5.968510841e+01 5.968510841e+01 1.64 2.764853010e+01 2.764853010e+01 4.107573944e+01 4.107573944e+01 1.424984968e+01 1.424984968e+01 5.652065650e+01 5.652065650e+01 1.66 2.591371230e+01 2.591371230e+01 3.873601798e+01 3.873601798e+01 1.319097226e+01 1.319097226e+01 5.349397495e+01 5.349397495e+01 1.68 2.426567264e+01 2.426567264e+01 3.650137520e+01 3.650137520e+01 1.219207820e+01 1.219207820e+01 5.059955792e+01 5.059955792e+01 1.70 2.270033415e+01 2.270033415e+01 3.436756035e+01 3.436756035e+01 1.124987759e+01 1.124987759e+01 4.783210979e+01 4.783210979e+01 1.72 2.121381167e+01 2.121381167e+01 3.233048474e+01 3.233048474e+01 1.036126907e+01 1.036126907e+01 4.518653735e+01 4.518653735e+01 1.74 1.980240255e+01 1.980240255e+01 3.038621583e+01 3.038621583e+01 9.523328423e+00 9.523328423e+00 4.265794230e+01 4.265794230e+01 1.76 1.846257780e+01 1.846257780e+01 2.853097146e+01 2.853097146e+01 8.733298032e+00 8.733298032e+00 4.024161397e+01 4.024161397e+01 1.78 1.719097365e+01 1.719097365e+01 2.676111436e+01 2.676111436e+01 7.988576882e+00 7.988576882e+00 3.793302234e+01 3.793302234e+01 1.80 1.598438358e+01 1.598438358e+01 2.507314681e+01 2.507314681e+01 7.286711261e+00 7.286711261e+00 3.572781131e+01 3.572781131e+01 1.82 1.483975077e+01 1.483975077e+01 2.346370544e+01 2.346370544e+01 6.625386006e+00 6.625386006e+00 3.362179217e+01 3.362179217e+01 1.84 1.375416087e+01 1.375416087e+01 2.192955635e+01 2.192955635e+01 6.002416310e+00 6.002416310e+00 3.161093743e+01 3.161093743e+01 1.86 1.272483517e+01 1.272483517e+01 2.046759028e+01 2.046759028e+01 5.415740039e+00 5.415740039e+00 2.969137470e+01 2.969137470e+01 1.88 1.174912413e+01 1.174912413e+01 1.907481801e+01 1.907481801e+01 4.863410527e+00 4.863410527e+00 2.785938097e+01 2.785938097e+01 1.90 1.082450118e+01 1.082450118e+01 1.774836594e+01 1.774836594e+01 4.343589815e+00 4.343589815e+00 2.611137698e+01 2.611137698e+01 1.92 9.948556894e+00 9.948556894e+00 1.648547176e+01 1.648547176e+01 3.854542317e+00 3.854542317e+00 2.444392184e+01 2.444392184e+01 1.94 9.118993395e+00 9.118993395e+00 1.528348037e+01 1.528348037e+01 3.394628878e+00 3.394628878e+00 2.285370784e+01 2.285370784e+01 1.96 8.333619078e+00 8.333619078e+00 1.413983988e+01 1.413983988e+01 2.962301197e+00 2.962301197e+00 2.133755546e+01 2.133755546e+01 1.98 7.590343581e+00 7.590343581e+00 1.305209774e+01 1.305209774e+01 2.556096596e+00 2.556096596e+00 1.989240856e+01 1.989240856e+01 2.00 6.887172997e+00 6.887172997e+00 1.201789712e+01 1.201789712e+01 2.174633083e+00 2.174633083e+00 1.851532975e+01 1.851532975e+01 2.02 6.222205337e+00 6.222205337e+00 1.103497324e+01 1.103497324e+01 1.816604903e+00 1.816604903e+00 1.720349590e+01 1.720349590e+01 2.04 5.593626205e+00 5.593626205e+00 1.010115005e+01 1.010115005e+01 1.480777974e+00 1.480777974e+00 1.595419386e+01 1.595419386e+01 2.06 4.999704690e+00 4.999704690e+00 9.214336805e+00 9.214336805e+00 1.165986006e+00 1.165986006e+00 1.476481632e+01 1.476481632e+01 2.08 4.438789456e+00 4.438789456e+00 8.372524958e+00 8.372524958e+00 8.711266551e-01 8.711266551e-01 1.363285779e+01 1.363285779e+01 2.10 3.909305028e+00 3.909305028e+00 7.573785037e+00 7.573785037e+00 5.951579533e-01 5.951579533e-01 1.255591080e+01 1.255591080e+01 2.12 3.409748252e+00 3.409748252e+00 6.816263699e+00 6.816263699e+00 3.370949616e-01 3.370949616e-01 1.153166218e+01 1.153166218e+01 2.14 2.938684935e+00 2.938684935e+00 6.098180864e+00 6.098180864e+00 9.600662604e-02 9.600662604e-02 1.055788950e+01 1.055788950e+01 2.16 2.494746636e+00 2.494746636e+00 5.417826967e+00 5.417826967e+00 -1.289871741e-01 -1.289871741e-01 9.632457613e+00 9.632457613e+00 2.18 2.076627628e+00 2.076627628e+00 4.773560298e+00 4.773560298e+00 -3.387183971e-01 -3.387183971e-01 8.753315394e+00 8.753315394e+00 2.20 1.683081992e+00 1.683081992e+00 4.163804451e+00 4.163804451e+00 -5.339734419e-01 -5.339734419e-01 7.918492529e+00 7.918492529e+00 2.22 1.312920858e+00 1.312920858e+00 3.587045857e+00 3.587045857e+00 -7.154955942e-01 -7.154955942e-01 7.126096456e+00 7.126096456e+00 2.24 9.650097756e-01 9.650097756e-01 3.041831410e+00 3.041831410e+00 -8.839873253e-01 -8.839873253e-01 6.374309417e+00 6.374309417e+00 2.26 6.382662146e-01 6.382662146e-01 2.526766178e+00 2.526766178e+00 -1.040112456e+00 -1.040112456e+00 5.661385619e+00 5.661385619e+00 2.28 3.316571784e-01 3.316571784e-01 2.040511203e+00 2.040511203e+00 -1.184498193e+00 -1.184498193e+00 4.985648490e+00 4.985648490e+00 2.30 4.419693580e-02 4.419693580e-02 1.581781373e+00 1.581781373e+00 -1.317737052e+00 -1.317737052e+00 4.345488055e+00 4.345488055e+00 2.32 -2.250551413e-01 -2.250551413e-01 1.149343377e+00 1.149343377e+00 -1.440388670e+00 -1.440388670e+00 3.739358394e+00 3.739358394e+00 2.34 -4.769966377e-01 -4.769966377e-01 7.420137379e-01 7.420137379e-01 -1.552981527e+00 -1.552981527e+00 3.165775201e+00 3.165775201e+00 2.36 -7.124840571e-01 -7.124840571e-01 3.586569084e-01 3.586569084e-01 -1.656014576e+00 -1.656014576e+00 2.623313438e+00 2.623313438e+00 2.38 -9.323346923e-01 -9.323346923e-01 -1.816554797e-03 -1.816554797e-03 -1.749958804e+00 -1.749958804e+00 2.110605067e+00 2.110605067e+00 2.40 -1.137328407e+00 -1.137328407e+00 -3.404517535e-01 -3.404517535e-01 -1.835258728e+00 -1.835258728e+00 1.626336873e+00 1.626336873e+00 2.42 -1.328209336e+00 -1.328209336e+00 -6.582511457e-01 -6.582511457e-01 -1.912333833e+00 -1.912333833e+00 1.169248368e+00 1.169248368e+00 2.44 -1.505687501e+00 -1.505687501e+00 -9.561761796e-01 -9.561761796e-01 -1.981579980e+00 -1.981579980e+00 7.381297732e-01 7.381297732e-01 2.46 -1.670440358e+00 -1.670440358e+00 -1.235148868e+00 -1.235148868e+00 -2.043370789e+00 -2.043370789e+00 3.318200725e-01 3.318200725e-01 2.48 -1.823114267e+00 -1.823114267e+00 -1.496053306e+00 -1.496053306e+00 -2.098059006e+00 -2.098059006e+00 -5.079485549e-02 -5.079485549e-02 2.50 -1.964325896e+00 -1.964325896e+00 -1.739737129e+00 -1.739737129e+00 -2.145977891e+00 -2.145977891e+00 -4.107840387e-01 -4.107840387e-01 2.52 -2.094663558e+00 -2.094663558e+00 -1.967012922e+00 -1.967012922e+00 -2.187442628e+00 -2.187442628e+00 -7.491731448e-01 -7.491731448e-01 2.54 -2.214688493e+00 -2.214688493e+00 -2.178659571e+00 -2.178659571e+00 -2.222751777e+00 -2.222751777e+00 -1.066946149e+00 -1.066946149e+00 2.56 -2.324936078e+00 -2.324936078e+00 -2.375423570e+00 -2.375423570e+00 -2.252188809e+00 -2.252188809e+00 -1.365046940e+00 -1.365046940e+00 2.58 -2.425916996e+00 -2.425916996e+00 -2.558020275e+00 -2.558020275e+00 -2.276023722e+00 -2.276023722e+00 -1.644380865e+00 -1.644380865e+00 2.60 -2.518118341e+00 -2.518118341e+00 -2.727135114e+00 -2.727135114e+00 -2.294514774e+00 -2.294514774e+00 -1.905816217e+00 -1.905816217e+00 2.62 -2.602004676e+00 -2.602004676e+00 -2.883424753e+00 -2.883424753e+00 -2.307910357e+00 -2.307910357e+00 -2.150185667e+00 -2.150185667e+00 2.64 -2.678019043e+00 -2.678019043e+00 -3.027518211e+00 -3.027518211e+00 -2.316451010e+00 -2.316451010e+00 -2.378287639e+00 -2.378287639e+00 2.66 -2.746583927e+00 -2.746583927e+00 -3.160017949e+00 -3.160017949e+00 -2.320371608e+00 -2.320371608e+00 -2.590887639e+00 -2.590887639e+00 2.68 -2.808102174e+00 -2.808102174e+00 -3.281500900e+00 -3.281500900e+00 -2.319903711e+00 -2.319903711e+00 -2.788719529e+00 -2.788719529e+00 2.70 -2.862957872e+00 -2.862957872e+00 -3.392519475e+00 -3.392519475e+00 -2.315278066e+00 -2.315278066e+00 -2.972486756e+00 -2.972486756e+00 2.72 -2.911517188e+00 -2.911517188e+00 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