# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = NTi # 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 2.453565388e+02 2.453565388e+02 nan nan 0.80 nan nan nan nan 2.257114170e+02 2.257114170e+02 nan nan 0.82 nan nan nan nan 2.061124300e+02 2.061124300e+02 nan nan 0.84 nan nan nan nan 1.871021194e+02 1.871021194e+02 nan nan 0.86 nan nan nan nan 1.690288258e+02 1.690288258e+02 nan nan 0.88 nan nan nan nan 1.521000025e+02 1.521000025e+02 nan nan 0.90 3.131878236e+02 3.131878236e+02 nan nan 1.364220121e+02 1.364220121e+02 nan nan 0.92 2.816843583e+02 2.816843583e+02 nan nan 1.220299166e+02 1.220299166e+02 nan nan 0.94 2.531494067e+02 2.531494067e+02 nan nan 1.089096801e+02 1.089096801e+02 nan nan 0.96 2.273896311e+02 2.273896311e+02 nan nan 9.701458074e+01 9.701458074e+01 nan nan 0.98 2.041942586e+02 2.041942586e+02 3.567884797e+02 3.567884797e+02 8.627725605e+01 8.627725605e+01 nan nan 1.00 1.833472647e+02 1.833472647e+02 3.227016263e+02 3.227016263e+02 7.661844284e+01 7.661844284e+01 3.418323030e+02 3.418323030e+02 1.02 1.646356761e+02 1.646356761e+02 2.920488459e+02 2.920488459e+02 6.795322598e+01 6.795322598e+01 3.088318993e+02 3.088318993e+02 1.04 1.478550286e+02 1.478550286e+02 2.645147698e+02 2.645147698e+02 6.019542496e+01 6.019542496e+01 2.790925327e+02 2.790925327e+02 1.06 1.328127487e+02 1.328127487e+02 2.397974316e+02 2.397974316e+02 5.326058906e+01 5.326058906e+01 2.523294311e+02 2.523294311e+02 1.08 1.193300458e+02 1.193300458e+02 2.176128530e+02 2.176128530e+02 4.706796634e+01 4.706796634e+01 2.282680271e+02 2.282680271e+02 1.10 1.072427483e+02 1.072427483e+02 1.976976181e+02 1.976976181e+02 4.154171916e+01 4.154171916e+01 2.066482570e+02 2.066482570e+02 1.12 9.640140627e+01 9.640140627e+01 1.798100081e+02 1.798100081e+02 3.661159473e+01 3.661159473e+01 1.872271159e+02 1.872271159e+02 1.14 8.667090571e+01 8.667090571e+01 1.637301254e+02 1.637301254e+02 3.221320904e+01 3.221320904e+01 1.697799484e+02 1.697799484e+02 1.16 7.792976276e+01 7.792976276e+01 1.492593231e+02 1.492593231e+02 2.828805859e+01 2.828805859e+01 1.541008282e+02 1.541008282e+02 1.18 7.006923131e+01 7.006923131e+01 1.362191845e+02 1.362191845e+02 2.478335058e+01 2.478335058e+01 1.400023076e+02 1.400023076e+02 1.20 6.299231301e+01 6.299231301e+01 1.244502255e+02 1.244502255e+02 2.165171496e+01 2.165171496e+01 1.273147369e+02 1.273147369e+02 1.22 5.661273169e+01 5.661273169e+01 1.138104450e+02 1.138104450e+02 1.885084463e+01 1.885084463e+01 1.158853056e+02 1.158853056e+02 1.24 5.085392005e+01 5.085392005e+01 1.041738213e+02 1.041738213e+02 1.634310018e+01 1.634310018e+01 1.055769224e+02 1.055769224e+02 1.26 4.564804423e+01 4.564804423e+01 9.542881130e+01 9.542881130e+01 1.409510143e+01 1.409510143e+01 9.626701178e+01 9.626701178e+01 1.28 4.093508503e+01 4.093508503e+01 8.747690039e+01 8.747690039e+01 1.207732278e+01 1.207732278e+01 8.784628775e+01 8.784628775e+01 1.30 3.666198775e+01 3.666198775e+01 8.023122995e+01 8.023122995e+01 1.026370475e+01 1.026370475e+01 8.021754629e+01 8.021754629e+01 1.32 3.278188243e+01 3.278188243e+01 7.361531809e+01 7.361531809e+01 8.631286935e+00 8.631286935e+00 7.329450250e+01 7.329450250e+01 1.34 2.925337721e+01 2.925337721e+01 6.756188342e+01 6.756188342e+01 7.159867577e+00 7.159867577e+00 6.700069177e+01 6.700069177e+01 1.36 2.603992284e+01 2.603992284e+01 6.201177490e+01 6.201177490e+01 5.831691817e+00 5.831691817e+00 6.126844597e+01 6.126844597e+01 1.38 2.310924334e+01 2.310924334e+01 5.691300445e+01 5.691300445e+01 4.631167887e+00 4.631167887e+00 5.603794745e+01 5.603794745e+01 1.40 2.043283001e+01 2.043283001e+01 5.221988063e+01 5.221988063e+01 3.544611781e+00 3.544611781e+00 5.125636503e+01 5.125636503e+01 1.42 1.798549282e+01 1.798549282e+01 4.789223628e+01 4.789223628e+01 2.560017290e+00 2.560017290e+00 4.687706929e+01 4.687706929e+01 1.44 1.574496366e+01 1.574496366e+01 4.389474307e+01 4.389474307e+01 1.666850580e+00 1.666850580e+00 4.285892375e+01 4.285892375e+01 1.46 1.369154725e+01 1.369154725e+01 4.019630676e+01 4.019630676e+01 8.558701104e-01 8.558701104e-01 3.916564902e+01 3.916564902e+01 1.48 1.180781383e+01 1.180781383e+01 3.676953480e+01 3.676953480e+01 1.189675968e-01 1.189675968e-01 3.576525364e+01 3.576525364e+01 1.50 1.007832919e+01 1.007832919e+01 3.359026908e+01 3.359026908e+01 -5.509720739e-01 -5.509720739e-01 3.262952698e+01 3.262952698e+01 1.52 8.489418239e+00 8.489418239e+00 3.063717766e+01 3.063717766e+01 -1.160193685e+00 -1.160193685e+00 2.973358917e+01 2.973358917e+01 1.54 7.028957262e+00 7.028957262e+00 2.789139788e+01 2.789139788e+01 -1.714179578e+00 -1.714179578e+00 2.705549189e+01 2.705549189e+01 1.56 5.686192043e+00 5.686192043e+00 2.533622552e+01 2.533622552e+01 -2.217743997e+00 -2.217743997e+00 2.457586574e+01 2.457586574e+01 1.58 4.451578420e+00 4.451578420e+00 2.295684443e+01 2.295684443e+01 -2.675115508e+00 -2.675115508e+00 2.227760910e+01 2.227760910e+01 1.60 3.316642206e+00 3.316642206e+00 2.074009117e+01 2.074009117e+01 -3.090009151e+00 -3.090009151e+00 2.014561392e+01 2.014561392e+01 1.62 2.273853609e+00 2.273853609e+00 1.867425069e+01 1.867425069e+01 -3.465689382e+00 -3.465689382e+00 1.816652445e+01 1.816652445e+01 1.64 1.316501839e+00 1.316501839e+00 1.674887875e+01 1.674887875e+01 -3.805025104e+00 -3.805025104e+00 1.632852524e+01 1.632852524e+01 1.66 4.385907799e-01 4.385907799e-01 1.495464746e+01 1.495464746e+01 -4.110537882e+00 -4.110537882e+00 1.462115451e+01 1.462115451e+01 1.68 -3.652421355e-01 -3.652421355e-01 1.328321031e+01 1.328321031e+01 -4.384444448e+00 -4.384444448e+00 1.303513963e+01 1.303513963e+01 1.70 -1.099838777e+00 -1.099838777e+00 1.172702898e+01 1.172702898e+01 -4.628721816e+00 -4.628721816e+00 1.156219494e+01 1.156219494e+01 1.72 -1.769708180e+00 -1.769708180e+00 1.027910440e+01 1.027910440e+01 -4.845223308e+00 -4.845223308e+00 1.019472620e+01 1.019472620e+01 1.74 -2.379097078e+00 -2.379097078e+00 8.932867628e+00 8.932867628e+00 -5.035717189e+00 -5.035717189e+00 8.925699805e+00 8.925699805e+00 1.76 -2.932004979e+00 -2.932004979e+00 7.682147598e+00 7.682147598e+00 -5.201889082e+00 -5.201889082e+00 7.748591241e+00 7.748591241e+00 1.78 -3.432197652e+00 -3.432197652e+00 6.521143331e+00 6.521143331e+00 -5.345344000e+00 -5.345344000e+00 6.657340221e+00 6.657340221e+00 1.80 -3.883219896e+00 -3.883219896e+00 5.444399052e+00 5.444399052e+00 -5.467608529e+00 -5.467608529e+00 5.646310620e+00 5.646310620e+00 1.82 -4.288407655e+00 -4.288407655e+00 4.446781733e+00 4.446781733e+00 -5.570133137e+00 -5.570133137e+00 4.710254680e+00 4.710254680e+00 1.84 -4.650899488e+00 -4.650899488e+00 3.523460768e+00 3.523460768e+00 -5.654294565e+00 -5.654294565e+00 3.844281021e+00 3.844281021e+00 1.86 -4.973647437e+00 -4.973647437e+00 2.669889458e+00 2.669889458e+00 -5.721398282e+00 -5.721398282e+00 3.043825995e+00 3.043825995e+00 1.88 -5.259427323e+00 -5.259427323e+00 1.881788049e+00 1.881788049e+00 -5.772680992e+00 -5.772680992e+00 2.304627975e+00 2.304627975e+00 1.90 -5.510848502e+00 -5.510848502e+00 1.155128136e+00 1.155128136e+00 -5.809313150e+00 -5.809313150e+00 1.622704264e+00 1.622704264e+00 1.92 -5.730363099e+00 -5.730363099e+00 4.861182336e-01 4.861182336e-01 -5.832401496e+00 -5.832401496e+00 9.943302817e-01 9.943302817e-01 1.94 -5.920274760e+00 -5.920274760e+00 -1.288096428e-01 -1.288096428e-01 -5.842991580e+00 -5.842991580e+00 4.160207762e-01 4.160207762e-01 1.96 -6.082746934e+00 -6.082746934e+00 -6.930124808e-01 -6.930124808e-01 -5.842070255e+00 -5.842070255e+00 -1.154871765e-01 -1.154871765e-01 1.98 -6.219810720e+00 -6.219810720e+00 -1.209649538e+00 -1.209649538e+00 -5.830568155e+00 -5.830568155e+00 -6.032496125e-01 -6.032496125e-01 2.00 -6.333372294e+00 -6.333372294e+00 -1.681701884e+00 -1.681701884e+00 -5.809362125e+00 -5.809362125e+00 -1.050129731e+00 -1.050129731e+00 2.02 -6.425219935e+00 -6.425219935e+00 -2.111986726e+00 -2.111986726e+00 -5.779277602e+00 -5.779277602e+00 -1.458810713e+00 -1.458810713e+00 2.04 -6.497030691e+00 -6.497030691e+00 -2.503165826e+00 -2.503165826e+00 -5.741090949e+00 -5.741090949e+00 -1.831807468e+00 -1.831807468e+00 2.06 -6.550376668e+00 -6.550376668e+00 -2.857753290e+00 -2.857753290e+00 -5.695531727e+00 -5.695531727e+00 -2.171477415e+00 -2.171477415e+00 2.08 -6.586730997e+00 -6.586730997e+00 -3.178123000e+00 -3.178123000e+00 -5.643284903e+00 -5.643284903e+00 -2.480030406e+00 -2.480030406e+00 2.10 -6.607473474e+00 -6.607473474e+00 -3.466515722e+00 -3.466515722e+00 -5.584992998e+00 -5.584992998e+00 -2.759537900e+00 -2.759537900e+00 2.12 -6.613895899e+00 -6.613895899e+00 -3.725045873e+00 -3.725045873e+00 -5.521258165e+00 -5.521258165e+00 -3.011941453e+00 -3.011941453e+00 2.14 -6.607207121e+00 -6.607207121e+00 -3.955707977e+00 -3.955707977e+00 -5.452644195e+00 -5.452644195e+00 -3.239060606e+00 -3.239060606e+00 2.16 -6.588537821e+00 -6.588537821e+00 -4.160382834e+00 -4.160382834e+00 -5.379678461e+00 -5.379678461e+00 -3.442600227e+00 -3.442600227e+00 2.18 -6.558945024e+00 -6.558945024e+00 -4.340843384e+00 -4.340843384e+00 -5.302853774e+00 -5.302853774e+00 -3.624157365e+00 -3.624157365e+00 2.20 -6.519416374e+00 -6.519416374e+00 -4.498760311e+00 -4.498760311e+00 -5.222630195e+00 -5.222630195e+00 -3.785228272e+00 -3.785228272e+00 2.22 -6.470874177e+00 -6.470874177e+00 -4.635707372e+00 -4.635707372e+00 -5.139436756e+00 -5.139436756e+00 -3.927218091e+00 -3.927218091e+00 2.24 -6.414179213e+00 -6.414179213e+00 -4.753166481e+00 -4.753166481e+00 -5.053673115e+00 -5.053673115e+00 -4.051448388e+00 -4.051448388e+00 2.26 -6.350134353e+00 -6.350134353e+00 -4.852532542e+00 -4.852532542e+00 -4.965711147e+00 -4.965711147e+00 -4.159161932e+00 -4.159161932e+00 2.28 -6.279487971e+00 -6.279487971e+00 -4.935118063e+00 -4.935118063e+00 -4.875896466e+00 -4.875896466e+00 -4.251527088e+00 -4.251527088e+00 2.30 -6.202937167e+00 -6.202937167e+00 -5.002157528e+00 -5.002157528e+00 -4.784549878e+00 -4.784549878e+00 -4.329641967e+00 -4.329641967e+00 2.32 -6.121130817e+00 -6.121130817e+00 -5.054811579e+00 -5.054811579e+00 -4.691968775e+00 -4.691968775e+00 -4.394538363e+00 -4.394538363e+00 2.34 -6.034672449e+00 -6.034672449e+00 -5.094170975e+00 -5.094170975e+00 -4.598428459e+00 -4.598428459e+00 -4.447185471e+00 -4.447185471e+00 2.36 -5.944122970e+00 -5.944122970e+00 -5.121260364e+00 -5.121260364e+00 -4.504183408e+00 -4.504183408e+00 -4.488493398e+00 -4.488493398e+00 2.38 -5.850003228e+00 -5.850003228e+00 -5.137041876e+00 -5.137041876e+00 -4.409468487e+00 -4.409468487e+00 -4.519316501e+00 -4.519316501e+00 2.40 -5.752796441e+00 -5.752796441e+00 -5.142418518e+00 -5.142418518e+00 -4.314500095e+00 -4.314500095e+00 -4.540456528e+00 -4.540456528e+00 2.42 -5.652950489e+00 -5.652950489e+00 -5.138237423e+00 -5.138237423e+00 -4.219477258e+00 -4.219477258e+00 -4.552665600e+00 -4.552665600e+00 2.44 -5.550880074e+00 -5.550880074e+00 -5.125292917e+00 -5.125292917e+00 -4.124582670e+00 -4.124582670e+00 -4.556649032e+00 -4.556649032e+00 2.46 -5.446968763e+00 -5.446968763e+00 -5.104329440e+00 -5.104329440e+00 -4.029983683e+00 -4.029983683e+00 -4.553067994e+00 -4.553067994e+00 2.48 -5.341570913e+00 -5.341570913e+00 -5.076044318e+00 -5.076044318e+00 -3.935833243e+00 -3.935833243e+00 -4.542542036e+00 -4.542542036e+00 2.50 -5.235013490e+00 -5.235013490e+00 -5.041090393e+00 -5.041090393e+00 -3.842270782e+00 -3.842270782e+00 -4.525651477e+00 -4.525651477e+00 2.52 -5.127597784e+00 -5.127597784e+00 -5.000078516e+00 -5.000078516e+00 -3.749423066e+00 -3.749423066e+00 -4.502939656e+00 -4.502939656e+00 2.54 -5.019601022e+00 -5.019601022e+00 -4.953579918e+00 -4.953579918e+00 -3.657404991e+00 -3.657404991e+00 -4.474915069e+00 -4.474915069e+00 2.56 -4.911277898e+00 -4.911277898e+00 -4.902128447e+00 -4.902128447e+00 -3.566320347e+00 -3.566320347e+00 -4.442053386e+00 -4.442053386e+00 2.58 -4.802862008e+00 -4.802862008e+00 -4.846222702e+00 -4.846222702e+00 -3.476262531e+00 -3.476262531e+00 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