# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr1 # composition = CuTa # 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 5.266640564e+02 5.266640564e+02 nan nan 0.88 nan nan nan nan 4.792048508e+02 4.792048508e+02 nan nan 0.90 nan nan nan nan 4.364040909e+02 4.364040909e+02 nan nan 0.92 nan nan nan nan 3.977200864e+02 3.977200864e+02 nan nan 0.94 nan nan nan nan 3.626987763e+02 3.626987763e+02 nan nan 0.96 5.693853427e+02 5.693853427e+02 nan nan 3.309574087e+02 3.309574087e+02 nan nan 0.98 5.215023388e+02 5.215023388e+02 nan nan 3.021714991e+02 3.021714991e+02 nan nan 1.00 4.778828124e+02 4.778828124e+02 nan nan 2.760556458e+02 2.760556458e+02 nan nan 1.02 4.381303235e+02 4.381303235e+02 nan nan 2.523453321e+02 2.523453321e+02 nan nan 1.04 4.018827268e+02 4.018827268e+02 nan nan 2.307906313e+02 2.307906313e+02 nan nan 1.06 3.688027591e+02 3.688027591e+02 nan nan 2.111644150e+02 2.111644150e+02 nan nan 1.08 3.385825062e+02 3.385825062e+02 nan nan 1.932703886e+02 1.932703886e+02 nan nan 1.10 3.109512584e+02 3.109512584e+02 4.491314488e+02 4.491314488e+02 1.769402617e+02 1.769402617e+02 4.845292027e+02 4.845292027e+02 1.12 2.856739470e+02 2.856739470e+02 4.142505049e+02 4.142505049e+02 1.620244355e+02 1.620244355e+02 4.473158584e+02 4.473158584e+02 1.14 2.625403809e+02 2.625403809e+02 3.821772038e+02 3.821772038e+02 1.483871235e+02 1.483871235e+02 4.130705346e+02 4.130705346e+02 1.16 2.413546887e+02 2.413546887e+02 3.526475604e+02 3.526475604e+02 1.359074580e+02 1.359074580e+02 3.815326798e+02 3.815326798e+02 1.18 2.219323318e+02 2.219323318e+02 3.254336432e+02 3.254336432e+02 1.244809030e+02 1.244809030e+02 3.524697667e+02 3.524697667e+02 1.20 2.041027754e+02 2.041027754e+02 3.003415586e+02 3.003415586e+02 1.140165214e+02 1.140165214e+02 3.256749043e+02 3.256749043e+02 1.22 1.877132561e+02 1.877132561e+02 2.772021916e+02 2.772021916e+02 1.044314549e+02 1.044314549e+02 3.009631938e+02 3.009631938e+02 1.24 1.726289131e+02 1.726289131e+02 2.558614977e+02 2.558614977e+02 9.564729311e+01 9.564729311e+01 2.781659701e+02 2.781659701e+02 1.26 1.587295085e+02 1.587295085e+02 2.361750126e+02 2.361750126e+02 8.758982877e+01 8.758982877e+01 2.571266146e+02 2.571266146e+02 1.28 1.459056063e+02 1.459056063e+02 2.180056560e+02 2.180056560e+02 8.019000940e+01 8.019000940e+01 2.376990118e+02 2.376990118e+02 1.30 1.340589515e+02 1.340589515e+02 2.012261623e+02 2.012261623e+02 7.338567038e+01 7.338567038e+01 2.197497471e+02 2.197497471e+02 1.32 1.231041272e+02 1.231041272e+02 1.857206852e+02 1.857206852e+02 6.712187974e+01 6.712187974e+01 2.031578410e+02 2.031578410e+02 1.34 1.129694027e+02 1.129694027e+02 1.713861119e+02 1.713861119e+02 6.135064675e+01 6.135064675e+01 1.878142292e+02 1.878142292e+02 1.36 1.035944922e+02 1.035944922e+02 1.581306558e+02 1.581306558e+02 5.602983337e+01 5.602983337e+01 1.736197916e+02 1.736197916e+02 1.38 9.492671039e+01 9.492671039e+01 1.458711769e+02 1.458711769e+02 5.112206248e+01 5.112206248e+01 1.604832939e+02 1.604832939e+02 1.40 8.691721539e+01 8.691721539e+01 1.345316311e+02 1.345316311e+02 4.659418256e+01 4.659418256e+01 1.483194725e+02 1.483194725e+02 1.42 7.951966452e+01 7.951966452e+01 1.240423287e+02 1.240423287e+02 4.241709041e+01 4.241709041e+01 1.370483027e+02 1.370483027e+02 1.44 7.269054101e+01 7.269054101e+01 1.143388658e+02 1.143388658e+02 3.856491941e+01 3.856491941e+01 1.265951822e+02 1.265951822e+02 1.46 6.638994033e+01 6.638994033e+01 1.053608606e+02 1.053608606e+02 3.501390322e+01 3.501390322e+01 1.168919595e+02 1.168919595e+02 1.48 6.058131480e+01 6.058131480e+01 9.704985532e+01 9.704985532e+01 3.174090046e+01 3.174090046e+01 1.078772125e+02 1.078772125e+02 1.50 5.523043006e+01 5.523043006e+01 8.934909235e+01 8.934909235e+01 2.872284754e+01 2.872284754e+01 9.949681336e+01 9.949681336e+01 1.52 5.030442083e+01 5.030442083e+01 8.220420794e+01 8.220420794e+01 2.594299950e+01 2.594299950e+01 9.170367090e+01 9.170367090e+01 1.54 4.577084833e+01 4.577084833e+01 7.556452166e+01 7.556452166e+01 2.338461697e+01 2.338461697e+01 8.445641717e+01 8.445641717e+01 1.56 4.159809678e+01 4.159809678e+01 6.938475695e+01 6.938475695e+01 2.102586003e+01 2.102586003e+01 7.771839838e+01 7.771839838e+01 1.58 3.775586806e+01 3.775586806e+01 6.362597599e+01 6.362597599e+01 1.884737653e+01 1.884737653e+01 7.145619973e+01 7.145619973e+01 1.60 3.421623178e+01 3.421623178e+01 5.825589870e+01 5.825589870e+01 1.683280846e+01 1.683280846e+01 6.563871817e+01 6.563871817e+01 1.62 3.095391283e+01 3.095391283e+01 5.324790817e+01 5.324790817e+01 1.496864505e+01 1.496864505e+01 6.023597712e+01 6.023597712e+01 1.64 2.794631265e+01 2.794631265e+01 4.858017429e+01 4.858017429e+01 1.324394588e+01 1.324394588e+01 5.521885375e+01 5.521885375e+01 1.66 2.517269549e+01 2.517269549e+01 4.423389182e+01 4.423389182e+01 1.164954791e+01 1.164954791e+01 5.055885629e+01 5.055885629e+01 1.68 2.261338312e+01 2.261338312e+01 4.019228121e+01 4.019228121e+01 1.017763808e+01 1.017763808e+01 4.622869507e+01 4.622869507e+01 1.70 2.024916116e+01 2.024916116e+01 3.643933674e+01 3.643933674e+01 8.821175565e+00 8.821175565e+00 4.220267740e+01 4.220267740e+01 1.72 1.806138117e+01 1.806138117e+01 3.295935279e+01 3.295935279e+01 7.573618489e+00 7.573618489e+00 3.845720909e+01 3.845720909e+01 1.74 1.603705724e+01 1.603705724e+01 2.973660343e+01 2.973660343e+01 6.428695454e+00 6.428695454e+00 3.497089939e+01 3.497089939e+01 1.76 1.416528222e+01 1.416528222e+01 2.675536917e+01 2.675536917e+01 5.380174110e+00 5.380174110e+00 3.172441047e+01 3.172441047e+01 1.78 1.243196957e+01 1.243196957e+01 2.399998278e+01 2.399998278e+01 4.421754326e+00 4.421754326e+00 2.870034709e+01 2.870034709e+01 1.80 1.082554950e+01 1.082554950e+01 2.145516947e+01 2.145516947e+01 3.547098766e+00 3.547098766e+00 2.588318877e+01 2.588318877e+01 1.82 9.336613011e+00 9.336613011e+00 1.910618803e+01 1.910618803e+01 2.749983856e+00 2.749983856e+00 2.325925782e+01 2.325925782e+01 1.84 7.957435747e+00 7.957435747e+00 1.693899070e+01 1.693899070e+01 2.024467791e+00 2.024467791e+00 2.081660291e+01 2.081660291e+01 1.86 6.681540775e+00 6.681540775e+00 1.494030000e+01 1.494030000e+01 1.365008856e+00 1.365008856e+00 1.854471429e+01 1.854471429e+01 1.88 5.503376819e+00 5.503376819e+00 1.309757701e+01 1.309757701e+01 7.664768707e-01 7.664768707e-01 1.643410010e+01 1.643410010e+01 1.90 4.417962144e+00 4.417962144e+00 1.140072007e+01 1.140072007e+01 2.240948180e-01 2.240948180e-01 1.447584783e+01 1.447584783e+01 1.92 3.420521372e+00 3.420521372e+00 9.844606121e+00 9.844606121e+00 -2.666315036e-01 -2.666315036e-01 1.266128829e+01 1.266128829e+01 1.94 2.506207139e+00 2.506207139e+00 8.418154035e+00 8.418154035e+00 -7.099874801e-01 -7.099874801e-01 1.098427928e+01 1.098427928e+01 1.96 1.669967547e+00 1.669967547e+00 7.110003651e+00 7.110003651e+00 -1.110080752e+00 -1.110080752e+00 9.442099221e+00 9.442099221e+00 1.98 9.065825511e-01 9.065825511e-01 5.909243887e+00 5.909243887e+00 -1.470806233e+00 -1.470806233e+00 8.026058871e+00 8.026058871e+00 2.00 2.107527304e-01 2.107527304e-01 4.805583733e+00 4.805583733e+00 -1.795646395e+00 -1.795646395e+00 6.727540916e+00 6.727540916e+00 2.02 -4.227015168e-01 -4.227015168e-01 3.789552825e+00 3.789552825e+00 -2.087790094e+00 -2.087790094e+00 5.538350842e+00 5.538350842e+00 2.04 -9.986863614e-01 -9.986863614e-01 2.852862509e+00 2.852862509e+00 -2.350409930e+00 -2.350409930e+00 4.450687596e+00 4.450687596e+00 2.06 -1.521694532e+00 -1.521694532e+00 1.988537243e+00 1.988537243e+00 -2.586148377e+00 -2.586148377e+00 3.457066381e+00 3.457066381e+00 2.08 -1.995831190e+00 -1.995831190e+00 1.190832066e+00 1.190832066e+00 -2.797153066e+00 -2.797153066e+00 2.550277386e+00 2.550277386e+00 2.10 -2.424823935e+00 -2.424823935e+00 4.551571673e-01 4.551571673e-01 -2.985122417e+00 -2.985122417e+00 1.723324572e+00 1.723324572e+00 2.12 -2.812142897e+00 -2.812142897e+00 -2.221952754e-01 -2.221952754e-01 -3.151401751e+00 -3.151401751e+00 9.693500758e-01 9.693500758e-01 2.14 -3.161090686e+00 -3.161090686e+00 -8.443289015e-01 -8.443289015e-01 -3.296553241e+00 -3.296553241e+00 2.816680995e-01 2.816680995e-01 2.16 -3.474862155e+00 -3.474862155e+00 -1.413967718e+00 -1.413967718e+00 -3.420409413e+00 -3.420409413e+00 -3.461347768e-01 -3.461347768e-01 2.18 -3.756556871e+00 -3.756556871e+00 -1.933645485e+00 -1.933645485e+00 -3.522825827e+00 -3.522825827e+00 -9.200734529e-01 -9.200734529e-01 2.20 -4.009159111e+00 -4.009159111e+00 -2.405823554e+00 -2.405823554e+00 -3.603751651e+00 -3.603751651e+00 -1.445628952e+00 -1.445628952e+00 2.22 -4.235471780e+00 -4.235471780e+00 -2.832989859e+00 -2.832989859e+00 -3.663279461e+00 -3.663279461e+00 -1.927646161e+00 -1.927646161e+00 2.24 -4.437998761e+00 -4.437998761e+00 -3.217676568e+00 -3.217676568e+00 -3.701715540e+00 -3.701715540e+00 -2.370252478e+00 -2.370252478e+00 2.26 -4.618837545e+00 -4.618837545e+00 -3.562493893e+00 -3.562493893e+00 -3.719700099e+00 -3.719700099e+00 -2.776871148e+00 -2.776871148e+00 2.28 -4.779465341e+00 -4.779465341e+00 -3.870171045e+00 -3.870171045e+00 -3.718344307e+00 -3.718344307e+00 -3.150295836e+00 -3.150295836e+00 2.30 -4.921284418e+00 -4.921284418e+00 -4.143555482e+00 -4.143555482e+00 -3.699351574e+00 -3.699351574e+00 -3.492767317e+00 -3.492767317e+00 2.32 -5.045401125e+00 -5.045401125e+00 -4.385610203e+00 -4.385610203e+00 -3.665071710e+00 -3.665071710e+00 -3.806092008e+00 -3.806092008e+00 2.34 -5.152616256e+00 -5.152616256e+00 -4.599382719e+00 -4.599382719e+00 -3.618458736e+00 -3.618458736e+00 -4.091771465e+00 -4.091771465e+00 2.36 -5.243532857e+00 -5.243532857e+00 -4.787893153e+00 -4.787893153e+00 -3.562879310e+00 -3.562879310e+00 -4.351073621e+00 -4.351073621e+00 2.38 -5.318680051e+00 -5.318680051e+00 -4.954028939e+00 -4.954028939e+00 -3.501827104e+00 -3.501827104e+00 -4.585135845e+00 -4.585135845e+00 2.40 -5.378593062e+00 -5.378593062e+00 -5.100423605e+00 -5.100423605e+00 -3.438580453e+00 -3.438580453e+00 -4.795020140e+00 -4.795020140e+00 2.42 -5.423590562e+00 -5.423590562e+00 -5.229369872e+00 -5.229369872e+00 -3.375913268e+00 -3.375913268e+00 -4.981766501e+00 -4.981766501e+00 2.44 -5.453555217e+00 -5.453555217e+00 -5.342586152e+00 -5.342586152e+00 -3.315904326e+00 -3.315904326e+00 -5.146427238e+00 -5.146427238e+00 2.46 -5.468493267e+00 -5.468493267e+00 -5.441676127e+00 -5.441676127e+00 -3.259878888e+00 -3.259878888e+00 -5.290116914e+00 -5.290116914e+00 2.48 -5.468549084e+00 -5.468549084e+00 -5.528191133e+00 -5.528191133e+00 -3.208522181e+00 -3.208522181e+00 -5.414011656e+00 -5.414011656e+00 2.50 -5.453984134e+00 -5.453984134e+00 -5.603335173e+00 -5.603335173e+00 -3.162217345e+00 -3.162217345e+00 -5.519366293e+00 -5.519366293e+00 2.52 -5.425146629e+00 -5.425146629e+00 -5.668053375e+00 -5.668053375e+00 -3.120375112e+00 -3.120375112e+00 -5.607307126e+00 -5.607307126e+00 2.54 -5.382467580e+00 -5.382467580e+00 -5.723109539e+00 -5.723109539e+00 -3.082099735e+00 -3.082099735e+00 -5.679292936e+00 -5.679292936e+00 2.56 -5.326466072e+00 -5.326466072e+00 -5.769150036e+00 -5.769150036e+00 -3.046436639e+00 -3.046436639e+00 -5.736959132e+00 -5.736959132e+00 2.58 -5.257774339e+00 -5.257774339e+00 -5.806670972e+00 -5.806670972e+00 -3.012458665e+00 -3.012458665e+00 -5.781884280e+00 -5.781884280e+00 2.60 -5.177168543e+00 -5.177168543e+00 -5.835771178e+00 -5.835771178e+00 -2.979332204e+00 -2.979332204e+00 -5.815563290e+00 -5.815563290e+00 2.62 -5.085599587e+00 -5.085599587e+00 -5.856550445e+00 -5.856550445e+00 -2.946353074e+00 -2.946353074e+00 -5.839380889e+00 -5.839380889e+00 2.64 -4.984233331e+00 -4.984233331e+00 -5.869231103e+00 -5.869231103e+00 -2.912958939e+00 -2.912958939e+00 -5.854594053e+00 -5.854594053e+00 2.66 -4.874477205e+00 -4.874477205e+00 -5.874129274e+00 -5.874129274e+00 -2.878746522e+00 -2.878746522e+00 -5.862233494e+00 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