# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CoCr # 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 2.594212446e+02 2.594212446e+02 nan nan 0.74 nan nan nan nan 2.418823221e+02 2.418823221e+02 nan nan 0.76 nan nan nan nan 2.254255414e+02 2.254255414e+02 nan nan 0.78 nan nan nan nan 2.099882801e+02 2.099882801e+02 nan nan 0.80 nan nan nan nan 1.955113566e+02 1.955113566e+02 nan nan 0.82 nan nan nan nan 1.819388618e+02 1.819388618e+02 nan nan 0.84 3.159812268e+02 3.159812268e+02 nan nan 1.692179768e+02 1.692179768e+02 nan nan 0.86 2.944983586e+02 2.944983586e+02 nan nan 1.572987961e+02 1.572987961e+02 nan nan 0.88 2.743671136e+02 2.743671136e+02 nan nan 1.461341760e+02 1.461341760e+02 nan nan 0.90 2.555065667e+02 2.555065667e+02 nan nan 1.356795909e+02 1.356795909e+02 nan nan 0.92 2.378404623e+02 2.378404623e+02 5.050248570e+02 5.050248570e+02 1.258929960e+02 1.258929960e+02 nan nan 0.94 2.212969361e+02 2.212969361e+02 4.698313447e+02 4.698313447e+02 1.167346842e+02 1.167346842e+02 5.201316344e+02 5.201316344e+02 0.96 2.058082748e+02 2.058082748e+02 4.369454078e+02 4.369454078e+02 1.081671668e+02 1.081671668e+02 4.852251073e+02 4.852251073e+02 0.98 1.913107080e+02 1.913107080e+02 4.062216516e+02 4.062216516e+02 1.001550734e+02 1.001550734e+02 4.525073724e+02 4.525073724e+02 1.00 1.777441844e+02 1.777441844e+02 3.775235563e+02 3.775235563e+02 9.266503680e+01 9.266503680e+01 4.218475180e+02 4.218475180e+02 1.02 1.650521619e+02 1.650521619e+02 3.507229507e+02 3.507229507e+02 8.566558442e+01 8.566558442e+01 3.931221718e+02 3.931221718e+02 1.04 1.531814064e+02 1.531814064e+02 3.256995144e+02 3.256995144e+02 7.912703449e+01 7.912703449e+01 3.662150900e+02 3.662150900e+02 1.06 1.420817975e+02 1.420817975e+02 3.023403114e+02 3.023403114e+02 7.302139880e+01 7.302139880e+01 3.410167621e+02 3.410167621e+02 1.08 1.317061687e+02 1.317061687e+02 2.805393484e+02 2.805393484e+02 6.732230233e+01 6.732230233e+01 3.174240347e+02 3.174240347e+02 1.10 1.220101375e+02 1.220101375e+02 2.601971604e+02 2.601971604e+02 6.200489400e+01 6.200489400e+01 2.953397517e+02 2.953397517e+02 1.12 1.129519185e+02 1.129519185e+02 2.412204199e+02 2.412204199e+02 5.704574416e+01 5.704574416e+01 2.746723819e+02 2.746723819e+02 1.14 1.044921759e+02 1.044921759e+02 2.235215690e+02 2.235215690e+02 5.242276731e+01 5.242276731e+01 2.553357058e+02 2.553357058e+02 1.16 9.659388557e+01 9.659388557e+01 2.070184729e+02 2.070184729e+02 4.811515014e+01 4.811515014e+01 2.372485217e+02 2.372485217e+02 1.18 8.922220069e+01 8.922220069e+01 1.916340936e+02 1.916340936e+02 4.410328300e+01 4.410328300e+01 2.203343663e+02 2.203343663e+02 1.20 8.234433299e+01 8.234433299e+01 1.772961832e+02 1.772961832e+02 4.036869473e+01 4.036869473e+01 2.045212353e+02 2.045212353e+02 1.22 7.592943988e+01 7.592943988e+01 1.639369944e+02 1.639369944e+02 3.689399069e+01 3.689399069e+01 1.897413366e+02 1.897413366e+02 1.24 6.994849838e+01 6.994849838e+01 1.514930090e+02 1.514930090e+02 3.366278383e+01 3.366278383e+01 1.759308549e+02 1.759308549e+02 1.26 6.437419222e+01 6.437419222e+01 1.399046815e+02 1.399046815e+02 3.065963347e+01 3.065963347e+01 1.630297156e+02 1.630297156e+02 1.28 5.918084683e+01 5.918084683e+01 1.291161983e+02 1.291161983e+02 2.787001513e+01 2.787001513e+01 1.509814157e+02 1.509814157e+02 1.30 5.434433688e+01 5.434433688e+01 1.190752510e+02 1.190752510e+02 2.528027088e+01 2.528027088e+01 1.397328221e+02 1.397328221e+02 1.32 4.984199486e+01 4.984199486e+01 1.097328229e+02 1.097328229e+02 2.287755979e+01 2.287755979e+01 1.292339763e+02 1.292339763e+02 1.34 4.565252624e+01 4.565252624e+01 1.010429888e+02 1.010429888e+02 2.064981105e+01 2.064981105e+01 1.194379098e+02 1.194379098e+02 1.36 4.175593373e+01 4.175593373e+01 9.296272549e+01 9.296272549e+01 1.858567985e+01 1.858567985e+01 1.103004709e+02 1.103004709e+02 1.38 3.813343505e+01 3.813343505e+01 8.545173495e+01 8.545173495e+01 1.667450567e+01 1.667450567e+01 1.017801761e+02 1.017801761e+02 1.40 3.476738858e+01 3.476738858e+01 7.847227681e+01 7.847227681e+01 1.490627302e+01 1.490627302e+01 9.383805532e+01 9.383805532e+01 1.42 3.164123179e+01 3.164123179e+01 7.198901148e+01 7.198901148e+01 1.327157772e+01 1.327157772e+01 8.643748983e+01 8.643748983e+01 1.44 2.873944364e+01 2.873944364e+01 6.596885249e+01 6.596885249e+01 1.176160887e+01 1.176160887e+01 7.954410876e+01 7.954410876e+01 1.46 2.604745589e+01 2.604745589e+01 6.038082754e+01 6.038082754e+01 1.036809622e+01 1.036809622e+01 7.312562230e+01 7.312562230e+01 1.48 2.355158316e+01 2.355158316e+01 5.519594803e+01 5.519594803e+01 9.083269621e+00 9.083269621e+00 6.715168285e+01 6.715168285e+01 1.50 2.123897278e+01 2.123897278e+01 5.038708629e+01 5.038708629e+01 7.899831289e+00 7.899831289e+00 6.159377467e+01 6.159377467e+01 1.52 1.909755722e+01 1.909755722e+01 4.592886023e+01 4.592886023e+01 6.810929390e+00 6.810929390e+00 5.642510952e+01 5.642510952e+01 1.54 1.711600860e+01 1.711600860e+01 4.179752494e+01 4.179752494e+01 5.810133010e+00 5.810133010e+00 5.162052770e+01 5.162052770e+01 1.56 1.528369078e+01 1.528369078e+01 3.797087080e+01 3.797087080e+01 4.891408370e+00 4.891408370e+00 4.715640446e+01 4.715640446e+01 1.58 1.359062238e+01 1.359062238e+01 3.442812774e+01 3.442812774e+01 4.049096279e+00 4.049096279e+00 4.301055612e+01 4.301055612e+01 1.60 1.202744349e+01 1.202744349e+01 3.114987528e+01 3.114987528e+01 3.277890736e+00 3.277890736e+00 3.916213714e+01 3.916213714e+01 1.62 1.058537925e+01 1.058537925e+01 2.811795807e+01 2.811795807e+01 2.572818667e+00 2.572818667e+00 3.559158540e+01 3.559158540e+01 1.64 9.256196648e+00 9.256196648e+00 2.531540646e+01 2.531540646e+01 1.929214947e+00 1.929214947e+00 3.228054442e+01 3.228054442e+01 1.66 8.032148031e+00 8.032148031e+00 2.272636201e+01 2.272636201e+01 1.342688272e+00 1.342688272e+00 2.921175957e+01 2.921175957e+01 1.68 6.905975162e+00 6.905975162e+00 2.033600744e+01 2.033600744e+01 8.091271673e-01 8.091271673e-01 2.636905621e+01 2.636905621e+01 1.70 5.870889530e+00 5.870889530e+00 1.813050089e+01 1.813050089e+01 3.246899229e-01 3.246899229e-01 2.373728777e+01 2.373728777e+01 1.72 4.920542927e+00 4.920542927e+00 1.609691420e+01 1.609691420e+01 -1.142121845e-01 -1.142121845e-01 2.130227225e+01 2.130227225e+01 1.74 4.048999847e+00 4.048999847e+00 1.422317497e+01 1.422317497e+01 -5.109306394e-01 -5.109306394e-01 1.905073273e+01 1.905073273e+01 1.76 3.250711604e+00 3.250711604e+00 1.249801216e+01 1.249801216e+01 -8.685944818e-01 -8.685944818e-01 1.697024135e+01 1.697024135e+01 1.78 2.520493037e+00 2.520493037e+00 1.091090503e+01 1.091090503e+01 -1.190124201e+00 -1.190124201e+00 1.504916681e+01 1.504916681e+01 1.80 1.853505546e+00 1.853505546e+00 9.452035271e+00 9.452035271e+00 -1.478244784e+00 -1.478244784e+00 1.327662498e+01 1.327662498e+01 1.82 1.245230067e+00 1.245230067e+00 8.112241988e+00 8.112241988e+00 -1.735497974e+00 -1.735497974e+00 1.164243680e+01 1.164243680e+01 1.84 6.914435412e-01 6.914435412e-01 6.882979578e+00 6.882979578e+00 -1.964253778e+00 -1.964253778e+00 1.013710600e+01 1.013710600e+01 1.86 1.882004620e-01 1.882004620e-01 5.756278144e+00 5.756278144e+00 -2.166721279e+00 -2.166721279e+00 8.751756009e+00 8.751756009e+00 1.88 -2.681835898e-01 -2.681835898e-01 4.724706386e+00 4.724706386e+00 -2.344958226e+00 -2.344958226e+00 7.478081336e+00 7.478081336e+00 1.90 -6.811243315e-01 -6.811243315e-01 3.781336803e+00 3.781336803e+00 -2.500864646e+00 -2.500864646e+00 6.308344012e+00 6.308344012e+00 1.92 -1.053787072e+00 -1.053787072e+00 2.919713055e+00 2.919713055e+00 -2.636193835e+00 -2.636193835e+00 5.235336769e+00 5.235336769e+00 1.94 -1.389132751e+00 -1.389132751e+00 2.133819369e+00 2.133819369e+00 -2.752582339e+00 -2.752582339e+00 4.252310036e+00 4.252310036e+00 1.96 -1.689931567e+00 -1.689931567e+00 1.418051852e+00 1.418051852e+00 -2.851556133e+00 -2.851556133e+00 3.352942779e+00 3.352942779e+00 1.98 -1.958774098e+00 -1.958774098e+00 7.671916089e-01 7.671916089e-01 -2.934539160e+00 -2.934539160e+00 2.531317294e+00 2.531317294e+00 2.00 -2.198081838e+00 -2.198081838e+00 1.763795446e-01 1.763795446e-01 -3.002858857e+00 -3.002858857e+00 1.781895372e+00 1.781895372e+00 2.02 -2.410117172e+00 -2.410117172e+00 -3.589072453e-01 -3.589072453e-01 -3.057751274e+00 -3.057751274e+00 1.099495749e+00 1.099495749e+00 2.04 -2.596992812e+00 -2.596992812e+00 -8.428775965e-01 -8.428775965e-01 -3.100366807e+00 -3.100366807e+00 4.792727943e-01 4.792727943e-01 2.06 -2.760680737e+00 -2.760680737e+00 -1.279446997e+00 -1.279446997e+00 -3.131775329e+00 -3.131775329e+00 -8.330363713e-02 -8.330363713e-02 2.08 -2.903020638e+00 -2.903020638e+00 -1.672256992e+00 -1.672256992e+00 -3.152971049e+00 -3.152971049e+00 -5.924672317e-01 -5.924672317e-01 2.10 -3.025727907e+00 -3.025727907e+00 -2.024693368e+00 -2.024693368e+00 -3.164877103e+00 -3.164877103e+00 -1.052178413e+00 -1.052178413e+00 2.12 -3.130401190e+00 -3.130401190e+00 -2.339903162e+00 -2.339903162e+00 -3.168349897e+00 -3.168349897e+00 -1.466163221e+00 -1.466163221e+00 2.14 -3.218529521e+00 -3.218529521e+00 -2.620810598e+00 -2.620810598e+00 -3.164183203e+00 -3.164183203e+00 -1.837904840e+00 -1.837904840e+00 2.16 -3.291499048e+00 -3.291499048e+00 -2.870131987e+00 -2.870131987e+00 -3.153112026e+00 -3.153112026e+00 -2.170648161e+00 -2.170648161e+00 2.18 -3.350608481e+00 -3.350608481e+00 -3.090389757e+00 -3.090389757e+00 -3.135822309e+00 -3.135822309e+00 -2.467427196e+00 -2.467427196e+00 2.20 -3.397102414e+00 -3.397102414e+00 -3.283925359e+00 -3.283925359e+00 -3.112972589e+00 -3.112972589e+00 -2.731115900e+00 -2.731115900e+00 2.22 -3.432141492e+00 -3.432141492e+00 -3.452911644e+00 -3.452911644e+00 -3.085173582e+00 -3.085173582e+00 -2.964394368e+00 -2.964394368e+00 2.24 -3.456796691e+00 -3.456796691e+00 -3.599364210e+00 -3.599364210e+00 -3.052983856e+00 -3.052983856e+00 -3.169746774e+00 -3.169746774e+00 2.26 -3.472055680e+00 -3.472055680e+00 -3.725152109e+00 -3.725152109e+00 -3.016913598e+00 -3.016913598e+00 -3.349475073e+00 -3.349475073e+00 2.28 -3.478828747e+00 -3.478828747e+00 -3.832007840e+00 -3.832007840e+00 -2.977428103e+00 -2.977428103e+00 -3.505711764e+00 -3.505711764e+00 2.30 -3.477954334e+00 -3.477954334e+00 -3.921536696e+00 -3.921536696e+00 -2.934951032e+00 -2.934951032e+00 -3.640431815e+00 -3.640431815e+00 2.32 -3.470204197e+00 -3.470204197e+00 -3.995225497e+00 -3.995225497e+00 -2.889867428e+00 -2.889867428e+00 -3.755463781e+00 -3.755463781e+00 2.34 -3.456288215e+00 -3.456288215e+00 -4.054450753e+00 -4.054450753e+00 -2.842526530e+00 -2.842526530e+00 -3.852500181e+00 -3.852500181e+00 2.36 -3.436858882e+00 -3.436858882e+00 -4.100486290e+00 -4.100486290e+00 -2.793244384e+00 -2.793244384e+00 -3.933107175e+00 -3.933107175e+00 2.38 -3.412515484e+00 -3.412515484e+00 -4.134510378e+00 -4.134510378e+00 -2.742306264e+00 -2.742306264e+00 -3.998733590e+00 -3.998733590e+00 2.40 -3.383808003e+00 -3.383808003e+00 -4.157612384e+00 -4.157612384e+00 -2.689968926e+00 -2.689968926e+00 -4.050719333e+00 -4.050719333e+00 2.42 -3.351240743e+00 -3.351240743e+00 -4.170798989e+00 -4.170798989e+00 -2.636462699e+00 -2.636462699e+00 -4.090299537e+00 -4.090299537e+00 2.44 -3.315275713e+00 -3.315275713e+00 -4.174999988e+00 -4.174999988e+00 -2.581993422e+00 -2.581993422e+00 -4.118588061e+00 -4.118588061e+00 2.46 -3.276325494e+00 -3.276325494e+00 -4.171059994e+00 -4.171059994e+00 -2.526737394e+00 -2.526737394e+00 -4.136590870e+00 -4.136590870e+00 2.48 -3.234728873e+00 -3.234728873e+00 -4.159707102e+00 -4.159707102e+00 -2.470824858e+00 -2.470824858e+00 -4.145190509e+00 -4.145190509e+00 2.50 -3.190790109e+00 -3.190790109e+00 -4.141606321e+00 -4.141606321e+00 -2.414365925e+00 -2.414365925e+00 -4.145199947e+00 -4.145199947e+00 2.52 -3.144791607e+00 -3.144791607e+00 -4.117377486e+00 -4.117377486e+00 -2.357458799e+00 -2.357458799e+00 -4.137380798e+00 -4.137380798e+00 2.54 -3.096995272e+00 -3.096995272e+00 -4.087598021e+00 -4.087598021e+00 -2.300190493e+00 -2.300190493e+00 -4.122446376e+00 -4.122446376e+00 2.56 -3.047643784e+00 -3.047643784e+00 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-3.706763625e+00 -3.706763625e+00 -1.836372976e+00 -1.836372976e+00 -3.818610064e+00 -3.818610064e+00 2.72 -2.620515901e+00 -2.620515901e+00 -3.647191176e+00 -3.647191176e+00 -1.778298837e+00 -1.778298837e+00 -3.765066352e+00 -3.765066352e+00 2.74 -2.565460605e+00 -2.565460605e+00 -3.586013930e+00 -3.586013930e+00 -1.720293501e+00 -1.720293501e+00 -3.709439868e+00 -3.709439868e+00 2.76 -2.510452736e+00 -2.510452736e+00 -3.523485187e+00 -3.523485187e+00 -1.662382431e+00 -1.662382431e+00 -3.652069166e+00 -3.652069166e+00 2.78 -2.455589339e+00 -2.455589339e+00 -3.459838751e+00 -3.459838751e+00 -1.604600424e+00 -1.604600424e+00 -3.593269451e+00 -3.593269451e+00 2.80 -2.400958822e+00 -2.400958822e+00 -3.395290192e+00 -3.395290192e+00 -1.546982074e+00 -1.546982074e+00 -3.533333855e+00 -3.533333855e+00 2.82 -2.346641540e+00 -2.346641540e+00 -3.330038018e+00 -3.330038018e+00 -1.489576065e+00 -1.489576065e+00 -3.472534608e+00 -3.472534608e+00 2.84 -2.292710338e+00 -2.292710338e+00 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