# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Kinaci-A-Haskins-J-B-Sevik-C-Cagin-T--B-N-C # implementation = 2012--Kinaci-A--B-N-C--LAMMPS--ipr1 # composition = BC # 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 1.214219242e+03 1.214219242e+03 nan nan 0.52 nan nan nan nan 1.060454433e+03 1.060454433e+03 nan nan 0.54 1.511600060e+03 1.511600060e+03 nan nan 9.266745389e+02 9.266745389e+02 nan nan 0.56 1.329956616e+03 1.329956616e+03 nan nan 8.104193735e+02 8.104193735e+02 nan nan 0.58 1.175970189e+03 1.175970189e+03 1.576146782e+03 1.576146782e+03 7.089107991e+02 7.089107991e+02 nan nan 0.60 1.038828750e+03 1.038828750e+03 1.396865752e+03 1.396865752e+03 6.237571358e+02 6.237571358e+02 1.486907808e+03 1.486907808e+03 0.62 9.204396626e+02 9.204396626e+02 1.251197326e+03 1.251197326e+03 5.536753408e+02 5.536753408e+02 1.323651718e+03 1.323651718e+03 0.64 8.131150373e+02 8.131150373e+02 1.118061364e+03 1.118061364e+03 4.912332459e+02 4.912332459e+02 1.178942537e+03 1.178942537e+03 0.66 7.185311433e+02 7.185311433e+02 9.963705236e+02 9.963705236e+02 4.340137656e+02 4.340137656e+02 1.053638294e+03 1.053638294e+03 0.68 6.393095268e+02 6.393095268e+02 8.901758027e+02 8.901758027e+02 3.820395648e+02 3.820395648e+02 9.467081582e+02 9.467081582e+02 0.70 5.733113107e+02 5.733113107e+02 7.990314120e+02 7.990314120e+02 3.357657640e+02 3.357657640e+02 8.500970266e+02 8.500970266e+02 0.72 5.161245387e+02 5.161245387e+02 7.187699818e+02 7.187699818e+02 2.966882660e+02 2.966882660e+02 7.603308602e+02 7.603308602e+02 0.74 4.668420122e+02 4.668420122e+02 6.472860266e+02 6.472860266e+02 2.663107325e+02 2.663107325e+02 6.775425601e+02 6.775425601e+02 0.76 4.221775531e+02 4.221775531e+02 5.777252322e+02 5.777252322e+02 2.382433982e+02 2.382433982e+02 6.066390335e+02 6.066390335e+02 0.78 3.795708168e+02 3.795708168e+02 5.123773319e+02 5.123773319e+02 2.116556114e+02 2.116556114e+02 5.473723760e+02 5.473723760e+02 0.80 3.389211315e+02 3.389211315e+02 4.577403179e+02 4.577403179e+02 1.882364219e+02 1.882364219e+02 4.962305704e+02 4.962305704e+02 0.82 3.021480276e+02 3.021480276e+02 4.143990742e+02 4.143990742e+02 1.687068362e+02 1.687068362e+02 4.494378897e+02 4.494378897e+02 0.84 2.706122916e+02 2.706122916e+02 3.767273946e+02 3.767273946e+02 1.512875596e+02 1.512875596e+02 4.061197690e+02 4.061197690e+02 0.86 2.407185668e+02 2.407185668e+02 3.425337182e+02 3.425337182e+02 1.353862651e+02 1.353862651e+02 3.667311866e+02 3.667311866e+02 0.88 2.125099150e+02 2.125099150e+02 3.119348429e+02 3.119348429e+02 1.215660087e+02 1.215660087e+02 3.312694183e+02 3.312694183e+02 0.90 1.878907175e+02 1.878907175e+02 2.848918993e+02 2.848918993e+02 1.100379590e+02 1.100379590e+02 3.001143085e+02 3.001143085e+02 0.92 1.687593824e+02 1.687593824e+02 2.604276792e+02 2.604276792e+02 9.991550707e+01 9.991550707e+01 2.720055795e+02 2.720055795e+02 0.94 1.530538159e+02 1.530538159e+02 2.377682677e+02 2.377682677e+02 9.077439766e+01 9.077439766e+01 2.465340795e+02 2.465340795e+02 0.96 1.384625631e+02 1.384625631e+02 2.163229627e+02 2.163229627e+02 8.241183632e+01 8.241183632e+01 2.234066496e+02 2.234066496e+02 0.98 1.246452835e+02 1.246452835e+02 1.953056889e+02 1.953056889e+02 7.436380347e+01 7.436380347e+01 2.022446737e+02 2.022446737e+02 1.00 1.120556183e+02 1.120556183e+02 1.735425654e+02 1.735425654e+02 6.595617076e+01 6.595617076e+01 1.833947317e+02 1.833947317e+02 1.02 1.011661842e+02 1.011661842e+02 1.527377573e+02 1.527377573e+02 5.771002279e+01 5.771002279e+01 1.669715070e+02 1.669715070e+02 1.04 9.194790509e+01 9.194790509e+01 1.344204194e+02 1.344204194e+02 5.018378510e+01 5.018378510e+01 1.525893658e+02 1.525893658e+02 1.06 8.369017010e+01 8.369017010e+01 1.193764861e+02 1.193764861e+02 4.392248516e+01 4.392248516e+01 1.387832842e+02 1.387832842e+02 1.08 7.593027157e+01 7.593027157e+01 1.080747011e+02 1.080747011e+02 3.928181443e+01 3.928181443e+01 1.246265053e+02 1.246265053e+02 1.10 6.814768643e+01 6.814768643e+01 9.872229207e+01 9.872229207e+01 3.552685142e+01 3.552685142e+01 1.106377515e+02 1.106377515e+02 1.12 6.055951963e+01 6.055951963e+01 9.029808886e+01 9.029808886e+01 3.217823535e+01 3.217823535e+01 9.719478637e+01 9.719478637e+01 1.14 5.347862892e+01 5.347862892e+01 8.227617971e+01 8.227617971e+01 2.897613702e+01 2.897613702e+01 8.485417437e+01 8.485417437e+01 1.16 4.722303425e+01 4.722303425e+01 7.408284248e+01 7.408284248e+01 2.532597958e+01 2.532597958e+01 7.448380455e+01 7.448380455e+01 1.18 4.206459261e+01 4.206459261e+01 6.564560492e+01 6.564560492e+01 2.104536677e+01 2.104536677e+01 6.595983235e+01 6.595983235e+01 1.20 3.789361668e+01 3.789361668e+01 5.712577754e+01 5.712577754e+01 1.597658481e+01 1.597658481e+01 5.931623825e+01 5.931623825e+01 1.22 3.427084166e+01 3.427084166e+01 4.899285064e+01 4.899285064e+01 9.921373224e+00 9.921373224e+00 5.384238242e+01 5.384238242e+01 1.24 3.099535202e+01 3.099535202e+01 4.204751648e+01 4.204751648e+01 3.393010227e+00 3.393010227e+00 4.898010859e+01 4.898010859e+01 1.26 2.799803216e+01 2.799803216e+01 3.709746741e+01 3.709746741e+01 5.093523078e-01 5.093523078e-01 4.447449820e+01 4.447449820e+01 1.28 2.524853694e+01 2.524853694e+01 3.325216483e+01 3.325216483e+01 -1.509133140e-01 -1.509133140e-01 4.015902560e+01 4.015902560e+01 1.30 2.265887791e+01 2.265887791e+01 2.992028032e+01 2.992028032e+01 -8.916092605e-01 -8.916092605e-01 3.590955003e+01 3.590955003e+01 1.32 2.014122579e+01 2.014122579e+01 2.687702575e+01 2.687702575e+01 -1.559104422e+00 -1.559104422e+00 3.177663239e+01 3.177663239e+01 1.34 1.732087474e+01 1.732087474e+01 2.408876287e+01 2.408876287e+01 -2.149702611e+00 -2.149702611e+00 2.785684989e+01 2.785684989e+01 1.36 1.418567062e+01 1.418567062e+01 2.153575207e+01 2.153575207e+01 -2.669998416e+00 -2.669998416e+00 2.428066107e+01 2.428066107e+01 1.38 1.073110792e+01 1.073110792e+01 1.919972371e+01 1.919972371e+01 -3.126078659e+00 -3.126078659e+00 2.112064046e+01 2.112064046e+01 1.40 7.025473296e+00 7.025473296e+00 1.706377084e+01 1.706377084e+01 -3.523559503e+00 -3.523559503e+00 1.838835407e+01 1.838835407e+01 1.42 3.380794883e+00 3.380794883e+00 1.511224969e+01 1.511224969e+01 -3.867620941e+00 -3.867620941e+00 1.593175947e+01 1.593175947e+01 1.44 7.295678451e-01 7.295678451e-01 1.333068734e+01 1.333068734e+01 -4.163038816e+00 -4.163038816e+00 1.366817564e+01 1.366817564e+01 1.46 -5.000913068e-02 -5.000913068e-02 1.170569601e+01 1.170569601e+01 -4.414214569e+00 -4.414214569e+00 1.160697166e+01 1.160697166e+01 1.48 -5.578766500e-01 -5.578766500e-01 1.022489364e+01 1.022489364e+01 -4.625202859e+00 -4.625202859e+00 9.795382505e+00 9.795382505e+00 1.50 -1.091020772e+00 -1.091020772e+00 8.876830167e+00 8.876830167e+00 -4.799737217e+00 -4.799737217e+00 8.273027992e+00 8.273027992e+00 1.52 -1.566877437e+00 -1.566877437e+00 7.650919105e+00 7.650919105e+00 -4.941253857e+00 -4.941253857e+00 7.021795411e+00 7.021795411e+00 1.54 -1.986575645e+00 -1.986575645e+00 6.537374141e+00 6.537374141e+00 -5.052913784e+00 -5.052913784e+00 5.911355133e+00 5.911355133e+00 1.56 -2.354965636e+00 -2.354965636e+00 5.527123400e+00 5.527123400e+00 -5.137623323e+00 -5.137623323e+00 4.912977149e+00 4.912977149e+00 1.58 -2.676523018e+00 -2.676523018e+00 4.605196462e+00 4.605196462e+00 -5.198053159e+00 -5.198053159e+00 4.009045333e+00 4.009045333e+00 1.60 -2.955376201e+00 -2.955376201e+00 3.767058592e+00 3.767058592e+00 -5.236656022e+00 -5.236656022e+00 3.191562186e+00 3.191562186e+00 1.62 -3.195331870e+00 -3.195331870e+00 2.938981061e+00 2.938981061e+00 -5.255683082e+00 -5.255683082e+00 2.453545968e+00 2.453545968e+00 1.64 -3.399898656e+00 -3.399898656e+00 2.022706864e+00 2.022706864e+00 -5.257199174e+00 -5.257199174e+00 1.788538971e+00 1.788538971e+00 1.66 -3.572309104e+00 -3.572309104e+00 1.040485934e+00 1.040485934e+00 -5.243096910e+00 -5.243096910e+00 1.190569640e+00 1.190569640e+00 1.68 -3.715540088e+00 -3.715540088e+00 1.565913875e-02 1.565913875e-02 -5.215109778e+00 -5.215109778e+00 6.541173904e-01 6.541173904e-01 1.70 -3.832331754e+00 -3.832331754e+00 -1.005987555e+00 -1.005987555e+00 -5.174824280e+00 -5.174824280e+00 1.740799001e-01 1.740799001e-01 1.72 -3.925205112e+00 -3.925205112e+00 -1.955313582e+00 -1.955313582e+00 -5.123691198e+00 -5.123691198e+00 -2.542572688e-01 -2.542572688e-01 1.74 -3.996478366e+00 -3.996478366e+00 -2.736322207e+00 -2.736322207e+00 -5.063036027e+00 -5.063036027e+00 -6.352924476e-01 -6.352924476e-01 1.76 -4.048282073e+00 -4.048282073e+00 -3.243077753e+00 -3.243077753e+00 -4.994068656e+00 -4.994068656e+00 -9.726052695e-01 -9.726052695e-01 1.78 -4.082573203e+00 -4.082573203e+00 -3.418562442e+00 -3.418562442e+00 -4.917892333e+00 -4.917892333e+00 -1.266141611e+00 -1.266141611e+00 1.80 -4.101148200e+00 -4.101148200e+00 -3.489713039e+00 -3.489713039e+00 -4.835511976e+00 -4.835511976e+00 -1.546728343e+00 -1.546728343e+00 1.82 -4.105655083e+00 -4.105655083e+00 -3.567454492e+00 -3.567454492e+00 -4.747841873e+00 -4.747841873e+00 -1.867454942e+00 -1.867454942e+00 1.84 -4.097604689e+00 -4.097604689e+00 -3.638995827e+00 -3.638995827e+00 -4.655712809e+00 -4.655712809e+00 -2.220705193e+00 -2.220705193e+00 1.86 -4.069001098e+00 -4.069001098e+00 -3.690580872e+00 -3.690580872e+00 -4.540202366e+00 -4.540202366e+00 -2.589413134e+00 -2.589413134e+00 1.88 -3.958251232e+00 -3.958251232e+00 -3.700780382e+00 -3.700780382e+00 -4.286734464e+00 -4.286734464e+00 -2.933780509e+00 -2.933780509e+00 1.90 -3.739052221e+00 -3.739052221e+00 -3.629365932e+00 -3.629365932e+00 -3.886646119e+00 -3.886646119e+00 -3.179905612e+00 -3.179905612e+00 1.92 -3.396020517e+00 -3.396020517e+00 -3.435124581e+00 -3.435124581e+00 -3.359002022e+00 -3.359002022e+00 -3.255282803e+00 -3.255282803e+00 1.94 -2.923830240e+00 -2.923830240e+00 -3.086957258e+00 -3.086957258e+00 -2.733465415e+00 -2.733465415e+00 -3.098348959e+00 -3.098348959e+00 1.96 -2.334970140e+00 -2.334970140e+00 -2.574981450e+00 -2.574981450e+00 -2.052463447e+00 -2.052463447e+00 -2.672530052e+00 -2.672530052e+00 1.98 -1.666955737e+00 -1.666955737e+00 -1.921475078e+00 -1.921475078e+00 -1.371949147e+00 -1.371949147e+00 -1.995240673e+00 -1.995240673e+00 2.00 -9.886607705e-01 -9.886607705e-01 -1.192467819e+00 -1.192467819e+00 -7.597827117e-01 -7.597827117e-01 -1.216690835e+00 -1.216690835e+00 2.02 -4.043668579e-01 -4.043668579e-01 -5.107132630e-01 -5.107132630e-01 -2.903355562e-01 -2.903355562e-01 -5.098772303e-01 -5.098772303e-01 2.04 -4.903662980e-02 -4.903662980e-02 -6.458070936e-02 -6.458070936e-02 -3.322390275e-02 -3.322390275e-02 -6.452907468e-02 -6.452907468e-02 2.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.20 0.000000000e+00 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