# 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 = PdY # 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 -2.027154997e+02 -2.027154997e+02 nan nan 0.90 nan nan nan nan -1.813264538e+02 -1.813264538e+02 nan nan 0.92 nan nan nan nan -1.618878761e+02 -1.618878761e+02 nan nan 0.94 nan nan nan nan -1.442301721e+02 -1.442301721e+02 nan nan 0.96 nan nan nan nan -1.281989357e+02 -1.281989357e+02 nan nan 0.98 nan nan nan nan -1.136534834e+02 -1.136534834e+02 nan nan 1.00 nan nan nan nan -1.004655425e+02 -1.004655425e+02 nan nan 1.02 nan nan nan nan -8.851807456e+01 -8.851807456e+01 nan nan 1.04 -7.014194841e+01 -7.014194841e+01 nan nan -7.770421962e+01 -7.770421962e+01 nan nan 1.06 -5.840967137e+01 -5.840967137e+01 nan nan -6.792634901e+01 -6.792634901e+01 nan nan 1.08 -4.784514259e+01 -4.784514259e+01 nan nan -5.909521371e+01 -5.909521371e+01 nan nan 1.10 -3.835425256e+01 -3.835425256e+01 nan nan -5.112917856e+01 -5.112917856e+01 nan nan 1.12 -2.984971089e+01 -2.984971089e+01 3.261534936e+01 3.261534936e+01 -4.395353310e+01 -4.395353310e+01 nan nan 1.14 -2.225057368e+01 -2.225057368e+01 3.737473755e+01 3.737473755e+01 -3.749987045e+01 -3.749987045e+01 9.181580767e+01 9.181580767e+01 1.16 -1.548180400e+01 -1.548180400e+01 4.143839632e+01 4.143839632e+01 -3.170552735e+01 -3.170552735e+01 9.323609248e+01 9.323609248e+01 1.18 -9.473863216e+00 -9.473863216e+00 4.486804345e+01 4.486804345e+01 -2.651307852e+01 -2.651307852e+01 9.411412534e+01 9.411412534e+01 1.20 -4.162330625e+00 -4.162330625e+00 4.772089851e+01 4.772089851e+01 -2.186987989e+01 -2.186987989e+01 9.450758333e+01 9.450758333e+01 1.22 5.124507000e-01 5.124507000e-01 5.004997283e+01 5.004997283e+01 -1.772765528e+01 -1.772765528e+01 9.446943842e+01 9.446943842e+01 1.24 4.605703627e+00 4.605703627e+00 5.190434441e+01 5.190434441e+01 -1.404212228e+01 -1.404212228e+01 9.404829495e+01 9.404829495e+01 1.26 8.168524050e+00 8.168524050e+00 5.332941461e+01 5.332941461e+01 -1.077265300e+01 -1.077265300e+01 9.328870495e+01 9.328870495e+01 1.28 1.124816708e+01 1.124816708e+01 5.436715131e+01 5.436715131e+01 -7.881966271e+00 -7.881966271e+00 9.223146243e+01 9.223146243e+01 1.30 1.388831377e+01 1.388831377e+01 5.505631589e+01 5.505631589e+01 -5.335848036e+00 -5.335848036e+00 9.091387807e+01 9.091387807e+01 1.32 1.612931970e+01 1.612931970e+01 5.543267800e+01 5.543267800e+01 -3.102897041e+00 -3.102897041e+00 8.937003541e+01 8.937003541e+01 1.34 1.800844674e+01 1.800844674e+01 5.552921604e+01 5.552921604e+01 -1.154293324e+00 -1.154293324e+00 8.763102995e+01 8.763102995e+01 1.36 1.956007924e+01 1.956007924e+01 5.537630656e+01 5.537630656e+01 5.364127777e-01 5.364127777e-01 8.572519196e+01 8.572519196e+01 1.38 2.081592557e+01 2.081592557e+01 5.500190106e+01 5.500190106e+01 1.993493139e+00 1.993493139e+00 8.367829431e+01 8.367829431e+01 1.40 2.180520620e+01 2.180520620e+01 5.443169285e+01 5.443169285e+01 3.239217659e+00 3.239217659e+00 8.151374599e+01 8.151374599e+01 1.42 2.255482899e+01 2.255482899e+01 5.368927268e+01 5.368927268e+01 4.294015008e+00 4.294015008e+00 7.925277248e+01 7.925277248e+01 1.44 2.308955293e+01 2.308955293e+01 5.279627555e+01 5.279627555e+01 5.176619724e+00 5.176619724e+00 7.691458364e+01 7.691458364e+01 1.46 2.343214070e+01 2.343214070e+01 5.177251753e+01 5.177251753e+01 5.904206977e+00 5.904206977e+00 7.451652994e+01 7.451652994e+01 1.48 2.360350111e+01 2.360350111e+01 5.063612470e+01 5.063612470e+01 6.492516128e+00 6.492516128e+00 7.207424793e+01 7.207424793e+01 1.50 2.362282193e+01 2.362282193e+01 4.940365329e+01 4.940365329e+01 6.955964126e+00 6.955964126e+00 6.960179546e+01 6.960179546e+01 1.52 2.350769386e+01 2.350769386e+01 4.809020270e+01 4.809020270e+01 7.307749673e+00 7.307749673e+00 6.711177740e+01 6.711177740e+01 1.54 2.327422608e+01 2.327422608e+01 4.670952085e+01 4.670952085e+01 7.559948980e+00 7.559948980e+00 6.461546251e+01 6.461546251e+01 1.56 2.293715414e+01 2.293715414e+01 4.527410314e+01 4.527410314e+01 7.723603865e+00 7.723603865e+00 6.212289203e+01 6.212289203e+01 1.58 2.250994051e+01 2.250994051e+01 4.379528461e+01 4.379528461e+01 7.808802868e+00 7.808802868e+00 5.964298040e+01 5.964298040e+01 1.60 2.200486833e+01 2.200486833e+01 4.228332644e+01 4.228332644e+01 7.824755978e+00 7.824755978e+00 5.718360883e+01 5.718360883e+01 1.62 2.143312893e+01 2.143312893e+01 4.074749650e+01 4.074749650e+01 7.779863531e+00 7.779863531e+00 5.475171205e+01 5.475171205e+01 1.64 2.080490325e+01 2.080490325e+01 3.919614482e+01 3.919614482e+01 7.681779760e+00 7.681779760e+00 5.235335876e+01 5.235335876e+01 1.66 2.012943791e+01 2.012943791e+01 3.763677376e+01 3.763677376e+01 7.537471454e+00 7.537471454e+00 4.999382620e+01 4.999382620e+01 1.68 1.941511594e+01 1.941511594e+01 3.607610384e+01 3.607610384e+01 7.353272112e+00 7.353272112e+00 4.767766920e+01 4.767766920e+01 1.70 1.866952277e+01 1.866952277e+01 3.452013482e+01 3.452013482e+01 7.134931981e+00 7.134931981e+00 4.540878407e+01 4.540878407e+01 1.72 1.789950761e+01 1.789950761e+01 3.297420284e+01 3.297420284e+01 6.887664287e+00 6.887664287e+00 4.319046780e+01 4.319046780e+01 1.74 1.711124072e+01 1.711124072e+01 3.144303353e+01 3.144303353e+01 6.616187978e+00 6.616187978e+00 4.102547267e+01 4.102547267e+01 1.76 1.631026658e+01 1.631026658e+01 2.993079162e+01 2.993079162e+01 6.324767242e+00 6.324767242e+00 3.891605682e+01 3.891605682e+01 1.78 1.550155345e+01 1.550155345e+01 2.844112693e+01 2.844112693e+01 6.017248058e+00 6.017248058e+00 3.686403087e+01 3.686403087e+01 1.80 1.468953946e+01 1.468953946e+01 2.697721735e+01 2.697721735e+01 5.697092002e+00 5.697092002e+00 3.487080101e+01 3.487080101e+01 1.82 1.387817543e+01 1.387817543e+01 2.554180860e+01 2.554180860e+01 5.367407527e+00 5.367407527e+00 3.293740868e+01 3.293740868e+01 1.84 1.307096470e+01 1.307096470e+01 2.413725136e+01 2.413725136e+01 5.030978896e+00 5.030978896e+00 3.106456715e+01 3.106456715e+01 1.86 1.227100013e+01 1.227100013e+01 2.276553558e+01 2.276553558e+01 4.690292955e+00 4.690292955e+00 2.925269523e+01 2.925269523e+01 1.88 1.148099843e+01 1.148099843e+01 2.142832250e+01 2.142832250e+01 4.347563894e+00 4.347563894e+00 2.750194822e+01 2.750194822e+01 1.90 1.070333207e+01 1.070333207e+01 2.012697415e+01 2.012697415e+01 4.004756163e+00 4.004756163e+00 2.581224640e+01 2.581224640e+01 1.92 9.940058874e+00 9.940058874e+00 1.886258087e+01 1.886258087e+01 3.663605658e+00 3.663605658e+00 2.418330121e+01 2.418330121e+01 1.94 9.192949393e+00 9.192949393e+00 1.763598665e+01 1.763598665e+01 3.325639317e+00 3.325639317e+00 2.261463920e+01 2.261463920e+01 1.96 8.463512378e+00 8.463512378e+00 1.644781271e+01 1.644781271e+01 2.992193239e+00 2.992193239e+00 2.110562405e+01 2.110562405e+01 1.98 7.753018293e+00 7.753018293e+00 1.529847918e+01 1.529847918e+01 2.664429430e+00 2.664429430e+00 1.965547669e+01 1.965547669e+01 2.00 7.062521114e+00 7.062521114e+00 1.418822524e+01 1.418822524e+01 2.343351273e+00 2.343351273e+00 1.826329371e+01 1.826329371e+01 2.02 6.392878478e+00 6.392878478e+00 1.311712762e+01 1.311712762e+01 2.029817824e+00 2.029817824e+00 1.692806418e+01 1.692806418e+01 2.04 5.744770315e+00 5.744770315e+00 1.208511778e+01 1.208511778e+01 1.724557007e+00 1.724557007e+00 1.564868496e+01 1.564868496e+01 2.06 5.118716055e+00 5.118716055e+00 1.109199758e+01 1.109199758e+01 1.428177788e+00 1.428177788e+00 1.442397468e+01 1.442397468e+01 2.08 4.515090511e+00 4.515090511e+00 1.013745389e+01 1.013745389e+01 1.141181415e+00 1.141181415e+00 1.325268641e+01 1.325268641e+01 2.10 3.934138525e+00 3.934138525e+00 9.221071832e+00 9.221071832e+00 8.639717678e-01 8.639717678e-01 1.213351925e+01 1.213351925e+01 2.12 3.375988468e+00 3.375988468e+00 8.342347153e+00 8.342347153e+00 5.968649009e-01 5.968649009e-01 1.106512872e+01 1.106512872e+01 2.14 2.840664659e+00 2.840664659e+00 7.500697391e+00 7.500697391e+00 3.400978290e-01 3.400978290e-01 1.004613621e+01 1.004613621e+01 2.16 2.328098801e+00 2.328098801e+00 6.695472226e+00 6.695472226e+00 9.383660891e-02 9.383660891e-02 9.075137564e+00 9.075137564e+00 2.18 1.838140478e+00 1.838140478e+00 5.925962899e+00 5.925962899e+00 -1.418162289e-01 -1.418162289e-01 8.150710701e+00 8.150710701e+00 2.20 1.370566791e+00 1.370566791e+00 5.191410852e+00 5.191410852e+00 -3.668148541e-01 -3.668148541e-01 7.271422545e+00 7.271422545e+00 2.22 9.250912035e-01 9.250912035e-01 4.491015585e+00 4.491015585e+00 -5.811638705e-01 -5.811638705e-01 6.435835202e+00 6.435835202e+00 2.24 5.013716237e-01 5.013716237e-01 3.823941838e+00 3.823941838e+00 -7.849125712e-01 -7.849125712e-01 5.642511476e+00 5.642511476e+00 2.26 9.901781226e-02 9.901781226e-02 3.189326105e+00 3.189326105e+00 -9.781496750e-01 -9.781496750e-01 4.890019782e+00 4.890019782e+00 2.28 -2.824018599e-01 -2.824018599e-01 2.586282565e+00 2.586282565e+00 -1.160998511e+00 -1.160998511e+00 4.176938503e+00 4.176938503e+00 2.30 -6.433542473e-01 -6.433542473e-01 2.013908440e+00 2.013908440e+00 -1.333612617e+00 -1.333612617e+00 3.501859828e+00 3.501859828e+00 2.32 -9.843358167e-01 -9.843358167e-01 1.471288851e+00 1.471288851e+00 -1.496171722e+00 -1.496171722e+00 2.863393129e+00 2.863393129e+00 2.34 -1.305867544e+00 -1.305867544e+00 9.575011853e-01 9.575011853e-01 -1.648878081e+00 -1.648878081e+00 2.260167905e+00 2.260167905e+00 2.36 -1.608490283e+00 -1.608490283e+00 4.716190401e-01 4.716190401e-01 -1.791953145e+00 -1.791953145e+00 1.690836338e+00 1.690836338e+00 2.38 -1.892760576e+00 -1.892760576e+00 1.271574140e-02 1.271574140e-02 -1.925634526e+00 -1.925634526e+00 1.154075491e+00 1.154075491e+00 2.40 -2.159246860e+00 -2.159246860e+00 -4.201324947e-01 -4.201324947e-01 -2.050173253e+00 -2.050173253e+00 6.485891758e-01 6.485891758e-01 2.42 -2.408526057e+00 -2.408526057e+00 -8.278437588e-01 -8.278437588e-01 -2.165831275e+00 -2.165831275e+00 1.731095303e-01 1.731095303e-01 2.44 -2.641180494e+00 -2.641180494e+00 -1.211327952e+00 -1.211327952e+00 -2.272879216e+00 -2.272879216e+00 -2.736016776e-01 -2.736016776e-01 2.46 -2.857795159e+00 -2.857795159e+00 -1.571484592e+00 -1.571484592e+00 -2.371594344e+00 -2.371594344e+00 -6.927519883e-01 -6.927519883e-01 2.48 -3.058955233e+00 -3.058955233e+00 -1.909200874e+00 -1.909200874e+00 -2.462258740e+00 -2.462258740e+00 -1.085517411e+00 -1.085517411e+00 2.50 -3.245243897e+00 -3.245243897e+00 -2.225349997e+00 -2.225349997e+00 -2.545157667e+00 -2.545157667e+00 -1.453041782e+00 -1.453041782e+00 2.52 -3.417240390e+00 -3.417240390e+00 -2.520789691e+00 -2.520789691e+00 -2.620578094e+00 -2.620578094e+00 -1.796436307e+00 -1.796436307e+00 2.54 -3.575518291e+00 -3.575518291e+00 -2.796360974e+00 -2.796360974e+00 -2.688807396e+00 -2.688807396e+00 -2.116779261e+00 -2.116779261e+00 2.56 -3.720644007e+00 -3.720644007e+00 -3.052887080e+00 -3.052887080e+00 -2.750134609e+00 -2.750134609e+00 -2.415115834e+00 -2.415115834e+00 2.58 -3.853175454e+00 -3.853175454e+00 -3.291172571e+00 -3.291172571e+00 -2.806047943e+00 -2.806047943e+00 -2.692458112e+00 -2.692458112e+00 2.60 -3.973660916e+00 -3.973660916e+00 -3.512002596e+00 -3.512002596e+00 -2.858639004e+00 -2.858639004e+00 -2.949785167e+00 -2.949785167e+00 2.62 -4.082638060e+00 -4.082638060e+00 -3.716142300e+00 -3.716142300e+00 -2.900815235e+00 -2.900815235e+00 -3.188043252e+00 -3.188043252e+00 2.64 -4.180633096e+00 -4.180633096e+00 -3.904336355e+00 -3.904336355e+00 -2.937208359e+00 -2.937208359e+00 -3.408146090e+00 -3.408146090e+00 2.66 -4.268160069e+00 -4.268160069e+00 -4.077308617e+00 -4.077308617e+00 -2.968088027e+00 -2.968088027e+00 -3.610975238e+00 -3.610975238e+00 2.68 -4.345720281e+00 -4.345720281e+00 -4.235761880e+00 -4.235761880e+00 -2.993718600e+00 -2.993718600e+00 -3.797380522e+00 -3.797380522e+00 2.70 -4.413801807e+00 -4.413801807e+00 -4.380377731e+00 -4.380377731e+00 -3.014358717e+00 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