# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoCu # 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 -1.714653705e+02 -1.714653705e+02 nan nan 0.82 nan nan nan nan -1.747948755e+02 -1.747948755e+02 nan nan 0.84 nan nan nan nan -1.727685006e+02 -1.727685006e+02 nan nan 0.86 nan nan nan nan -1.677951873e+02 -1.677951873e+02 nan nan 0.88 nan nan nan nan -1.615385740e+02 -1.615385740e+02 nan nan 0.90 -2.334401736e+02 -2.334401736e+02 nan nan -1.558053665e+02 -1.558053665e+02 nan nan 0.92 -2.265156517e+02 -2.265156517e+02 nan nan -1.500915631e+02 -1.500915631e+02 nan nan 0.94 -2.165111052e+02 -2.165111052e+02 nan nan -1.417578412e+02 -1.417578412e+02 nan nan 0.96 -2.045739441e+02 -2.045739441e+02 nan nan -1.308431840e+02 -1.308431840e+02 nan nan 0.98 -1.941203002e+02 -1.941203002e+02 nan nan -1.194017165e+02 -1.194017165e+02 nan nan 1.00 -1.859649655e+02 -1.859649655e+02 nan nan -1.084567319e+02 -1.084567319e+02 nan nan 1.02 -1.786860585e+02 -1.786860585e+02 -2.186211404e+02 -2.186211404e+02 -9.812850313e+01 -9.812850313e+01 -2.280503615e+02 -2.280503615e+02 1.04 -1.720287735e+02 -1.720287735e+02 -2.126743388e+02 -2.126743388e+02 -8.826268169e+01 -8.826268169e+01 -2.211390688e+02 -2.211390688e+02 1.06 -1.661613677e+02 -1.661613677e+02 -2.061474758e+02 -2.061474758e+02 -7.886836133e+01 -7.886836133e+01 -2.138597954e+02 -2.138597954e+02 1.08 -1.597319616e+02 -1.597319616e+02 -1.998166850e+02 -1.998166850e+02 -7.022662453e+01 -7.022662453e+01 -2.056735920e+02 -2.056735920e+02 1.10 -1.521452560e+02 -1.521452560e+02 -1.932724456e+02 -1.932724456e+02 -6.224477498e+01 -6.224477498e+01 -1.963972243e+02 -1.963972243e+02 1.12 -1.447580854e+02 -1.447580854e+02 -1.855871305e+02 -1.855871305e+02 -5.451694315e+01 -5.451694315e+01 -1.868135994e+02 -1.868135994e+02 1.14 -1.388201419e+02 -1.388201419e+02 -1.768617692e+02 -1.768617692e+02 -4.737523653e+01 -4.737523653e+01 -1.781404871e+02 -1.781404871e+02 1.16 -1.342858702e+02 -1.342858702e+02 -1.676246760e+02 -1.676246760e+02 -4.162824464e+01 -4.162824464e+01 -1.710293252e+02 -1.710293252e+02 1.18 -1.301547145e+02 -1.301547145e+02 -1.589943063e+02 -1.589943063e+02 -3.778323818e+01 -3.778323818e+01 -1.652800789e+02 -1.652800789e+02 1.20 -1.254520112e+02 -1.254520112e+02 -1.523479511e+02 -1.523479511e+02 -3.589000827e+01 -3.589000827e+01 -1.602934974e+02 -1.602934974e+02 1.22 -1.199951802e+02 -1.199951802e+02 -1.477019290e+02 -1.477019290e+02 -3.547260051e+01 -3.547260051e+01 -1.556833730e+02 -1.556833730e+02 1.24 -1.141626933e+02 -1.141626933e+02 -1.438319503e+02 -1.438319503e+02 -3.546818787e+01 -3.546818787e+01 -1.514530570e+02 -1.514530570e+02 1.26 -1.081517880e+02 -1.081517880e+02 -1.399790024e+02 -1.399790024e+02 -3.494046706e+01 -3.494046706e+01 -1.475331848e+02 -1.475331848e+02 1.28 -1.017393935e+02 -1.017393935e+02 -1.363089462e+02 -1.363089462e+02 -3.369258289e+01 -3.369258289e+01 -1.435457751e+02 -1.435457751e+02 1.30 -9.457619358e+01 -9.457619358e+01 -1.328398764e+02 -1.328398764e+02 -3.201954759e+01 -3.201954759e+01 -1.390954280e+02 -1.390954280e+02 1.32 -8.648540129e+01 -8.648540129e+01 -1.290975868e+02 -1.290975868e+02 -3.016394444e+01 -3.016394444e+01 -1.342020328e+02 -1.342020328e+02 1.34 -7.761506500e+01 -7.761506500e+01 -1.247041692e+02 -1.247041692e+02 -2.806664757e+01 -2.806664757e+01 -1.291255700e+02 -1.291255700e+02 1.36 -6.864437803e+01 -6.864437803e+01 -1.200217456e+02 -1.200217456e+02 -2.569526913e+01 -2.569526913e+01 -1.239881921e+02 -1.239881921e+02 1.38 -6.043704648e+01 -6.043704648e+01 -1.157315837e+02 -1.157315837e+02 -2.325798721e+01 -2.325798721e+01 -1.189087653e+02 -1.189087653e+02 1.40 -5.361043471e+01 -5.361043471e+01 -1.120296625e+02 -1.120296625e+02 -2.100453933e+01 -2.100453933e+01 -1.142289200e+02 -1.142289200e+02 1.42 -4.827799003e+01 -4.827799003e+01 -1.084580189e+02 -1.084580189e+02 -1.896619686e+01 -1.896619686e+01 -1.102110763e+02 -1.102110763e+02 1.44 -4.408028860e+01 -4.408028860e+01 -1.044973970e+02 -1.044973970e+02 -1.702127395e+01 -1.702127395e+01 -1.066871648e+02 -1.066871648e+02 1.46 -4.037529893e+01 -4.037529893e+01 -9.993564001e+01 -9.993564001e+01 -1.495360310e+01 -1.495360310e+01 -1.031482264e+02 -1.031482264e+02 1.48 -3.669592559e+01 -3.669592559e+01 -9.490599815e+01 -9.490599815e+01 -1.255847752e+01 -1.255847752e+01 -9.921888902e+01 -9.921888902e+01 1.50 -3.299550039e+01 -3.299550039e+01 -8.969848932e+01 -8.969848932e+01 -9.902006855e+00 -9.902006855e+00 -9.483857392e+01 -9.483857392e+01 1.52 -2.943452023e+01 -2.943452023e+01 -8.456487282e+01 -8.456487282e+01 -7.231113326e+00 -7.231113326e+00 -9.009515249e+01 -9.009515249e+01 1.54 -2.616261529e+01 -2.616261529e+01 -7.957423678e+01 -7.957423678e+01 -4.649256501e+00 -4.649256501e+00 -8.504507501e+01 -8.504507501e+01 1.56 -2.327705459e+01 -2.327705459e+01 -7.448905634e+01 -7.448905634e+01 -2.613377645e+00 -2.613377645e+00 -7.971674280e+01 -7.971674280e+01 1.58 -2.083437917e+01 -2.083437917e+01 -6.884251969e+01 -6.884251969e+01 -1.172664113e+00 -1.172664113e+00 -7.418174539e+01 -7.418174539e+01 1.60 -1.884079846e+01 -1.884079846e+01 -6.225692681e+01 -6.225692681e+01 -1.616606114e-01 -1.616606114e-01 -6.849489824e+01 -6.849489824e+01 1.62 -1.717798376e+01 -1.717798376e+01 -5.479990031e+01 -5.479990031e+01 5.032921595e-01 5.032921595e-01 -6.263737739e+01 -6.263737739e+01 1.64 -1.567702587e+01 -1.567702587e+01 -4.695834912e+01 -4.695834912e+01 8.661873908e-01 8.661873908e-01 -5.657184739e+01 -5.657184739e+01 1.66 -1.423117340e+01 -1.423117340e+01 -3.927553744e+01 -3.927553744e+01 9.988065566e-01 9.988065566e-01 -5.034207107e+01 -5.034207107e+01 1.68 -1.284358244e+01 -1.284358244e+01 -3.205968916e+01 -3.205968916e+01 9.985234002e-01 9.985234002e-01 -4.409801684e+01 -4.409801684e+01 1.70 -1.152608350e+01 -1.152608350e+01 -2.540325477e+01 -2.540325477e+01 9.449114193e-01 9.449114193e-01 -3.801663576e+01 -3.801663576e+01 1.72 -1.021118328e+01 -1.021118328e+01 -1.937894565e+01 -1.937894565e+01 8.290485082e-01 8.290485082e-01 -3.219585532e+01 -3.219585532e+01 1.74 -8.834585565e+00 -8.834585565e+00 -1.408524881e+01 -1.408524881e+01 6.424619435e-01 6.424619435e-01 -2.663483643e+01 -2.663483643e+01 1.76 -7.543865929e+00 -7.543865929e+00 -9.551866983e+00 -9.551866983e+00 4.306307819e-01 4.306307819e-01 -2.127104799e+01 -2.127104799e+01 1.78 -6.411572751e+00 -6.411572751e+00 -5.868528942e+00 -5.868528942e+00 2.265036100e-01 2.265036100e-01 -1.607731351e+01 -1.607731351e+01 1.80 -5.405307159e+00 -5.405307159e+00 -3.379578028e+00 -3.379578028e+00 4.603866245e-02 4.603866245e-02 -1.112433431e+01 -1.112433431e+01 1.82 -4.459837636e+00 -4.459837636e+00 -1.682136490e+00 -1.682136490e+00 -1.114406014e-01 -1.114406014e-01 -6.844991807e+00 -6.844991807e+00 1.84 -3.562643833e+00 -3.562643833e+00 -5.299113382e-01 -5.299113382e-01 -2.495221498e-01 -2.495221498e-01 -3.605312984e+00 -3.605312984e+00 1.86 -2.764998602e+00 -2.764998602e+00 1.860520554e-01 1.860520554e-01 -3.720441093e-01 -3.720441093e-01 -1.494623877e+00 -1.494623877e+00 1.88 -2.122961041e+00 -2.122961041e+00 5.500783227e-01 5.500783227e-01 -4.842473146e-01 -4.842473146e-01 -2.030375878e-01 -2.030375878e-01 1.90 -1.652489178e+00 -1.652489178e+00 6.572031718e-01 6.572031718e-01 -5.906792442e-01 -5.906792442e-01 5.102706107e-01 5.102706107e-01 1.92 -1.336546337e+00 -1.336546337e+00 5.985875018e-01 5.985875018e-01 -6.937659590e-01 -6.937659590e-01 8.153841131e-01 8.153841131e-01 1.94 -1.149409224e+00 -1.149409224e+00 4.378529052e-01 4.378529052e-01 -7.946445985e-01 -7.946445985e-01 8.433147055e-01 8.433147055e-01 1.96 -1.066523665e+00 -1.066523665e+00 2.094685488e-01 2.094685489e-01 -8.944875040e-01 -8.944875040e-01 6.948155667e-01 6.948155667e-01 1.98 -1.057364498e+00 -1.057364498e+00 -6.716656260e-02 -6.716656260e-02 -9.955499032e-01 -9.955499032e-01 4.451193083e-01 4.451193083e-01 2.00 -1.085105343e+00 -1.085105343e+00 -3.785013158e-01 -3.785013158e-01 -1.100296265e+00 -1.100296265e+00 1.457237155e-01 1.457237155e-01 2.02 -1.157200443e+00 -1.157200443e+00 -7.141316159e-01 -7.141316159e-01 -1.210478916e+00 -1.210478916e+00 -1.725822148e-01 -1.725822148e-01 2.04 -1.312252571e+00 -1.312252571e+00 -1.064415613e+00 -1.064415613e+00 -1.325550784e+00 -1.325550784e+00 -4.945501479e-01 -4.945501479e-01 2.06 -1.530166126e+00 -1.530166126e+00 -1.420890520e+00 -1.420890520e+00 -1.443944880e+00 -1.443944880e+00 -8.155264405e-01 -8.155264405e-01 2.08 -1.771773436e+00 -1.771773436e+00 -1.775040900e+00 -1.775040900e+00 -1.563704441e+00 -1.563704441e+00 -1.133480255e+00 -1.133480255e+00 2.10 -2.006513399e+00 -2.006513399e+00 -2.116664023e+00 -2.116664023e+00 -1.682591884e+00 -1.682591884e+00 -1.445028571e+00 -1.445028571e+00 2.12 -2.219461653e+00 -2.219461653e+00 -2.433781030e+00 -2.433781030e+00 -1.798040477e+00 -1.798040477e+00 -1.745516167e+00 -1.745516167e+00 2.14 -2.411832545e+00 -2.411832545e+00 -2.715135875e+00 -2.715135875e+00 -1.907215699e+00 -1.907215699e+00 -2.030229529e+00 -2.030229529e+00 2.16 -2.586021257e+00 -2.586021257e+00 -2.953245020e+00 -2.953245020e+00 -2.007289140e+00 -2.007289140e+00 -2.296033562e+00 -2.296033562e+00 2.18 -2.743324431e+00 -2.743324431e+00 -3.146024097e+00 -3.146024097e+00 -2.095909009e+00 -2.095909009e+00 -2.540561884e+00 -2.540561884e+00 2.20 -2.883281041e+00 -2.883281041e+00 -3.295979121e+00 -3.295979121e+00 -2.171584147e+00 -2.171584147e+00 -2.761305897e+00 -2.761305897e+00 2.22 -3.004964456e+00 -3.004964456e+00 -3.408734431e+00 -3.408734431e+00 -2.234158688e+00 -2.234158688e+00 -2.957017723e+00 -2.957017723e+00 2.24 -3.109013731e+00 -3.109013731e+00 -3.491115355e+00 -3.491115355e+00 -2.285182040e+00 -2.285182040e+00 -3.130262782e+00 -3.130262782e+00 2.26 -3.196514893e+00 -3.196514893e+00 -3.548426308e+00 -3.548426308e+00 -2.326323798e+00 -2.326323798e+00 -3.283720220e+00 -3.283720220e+00 2.28 -3.269109266e+00 -3.269109266e+00 -3.588176927e+00 -3.588176927e+00 -2.358892741e+00 -2.358892741e+00 -3.418662796e+00 -3.418662796e+00 2.30 -3.328495439e+00 -3.328495439e+00 -3.617599240e+00 -3.617599240e+00 -2.383865460e+00 -2.383865460e+00 -3.535576994e+00 -3.535576994e+00 2.32 -3.376190773e+00 -3.376190773e+00 -3.643250306e+00 -3.643250306e+00 -2.401973803e+00 -2.401973803e+00 -3.634862941e+00 -3.634862941e+00 2.34 -3.413258051e+00 -3.413258051e+00 -3.669523200e+00 -3.669523200e+00 -2.413953385e+00 -2.413953385e+00 -3.717143044e+00 -3.717143044e+00 2.36 -3.440340206e+00 -3.440340206e+00 -3.697471476e+00 -3.697471476e+00 -2.420610050e+00 -2.420610050e+00 -3.783659975e+00 -3.783659975e+00 2.38 -3.457585073e+00 -3.457585073e+00 -3.727702429e+00 -3.727702429e+00 -2.422703187e+00 -2.422703187e+00 -3.836582652e+00 -3.836582652e+00 2.40 -3.464739983e+00 -3.464739983e+00 -3.759475491e+00 -3.759475491e+00 -2.420839267e+00 -2.420839267e+00 -3.878392671e+00 -3.878392671e+00 2.42 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