# 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--ipr2 # 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 5.266775269e+02 5.266775269e+02 nan nan 0.88 nan nan nan nan 4.792172065e+02 4.792172065e+02 nan nan 0.90 nan nan nan nan 4.364152378e+02 4.364152378e+02 nan nan 0.92 nan nan nan nan 3.977303048e+02 3.977303048e+02 nan nan 0.94 nan nan nan nan 3.627081387e+02 3.627081387e+02 nan nan 0.96 5.694006174e+02 5.694006174e+02 nan nan 3.309660386e+02 3.309660386e+02 nan nan 0.98 5.215164616e+02 5.215164616e+02 nan nan 3.021793643e+02 3.021793643e+02 nan nan 1.00 4.778959031e+02 4.778959031e+02 nan nan 2.760628584e+02 2.760628584e+02 nan nan 1.02 4.381423722e+02 4.381423722e+02 nan nan 2.523519177e+02 2.523519177e+02 nan nan 1.04 4.018938578e+02 4.018938578e+02 nan nan 2.307966365e+02 2.307966365e+02 nan nan 1.06 3.688130130e+02 3.688130130e+02 nan nan 2.111698617e+02 2.111698617e+02 nan nan 1.08 3.385919748e+02 3.385919748e+02 nan nan 1.932753528e+02 1.932753528e+02 nan nan 1.10 3.109600330e+02 3.109600330e+02 4.491439873e+02 4.491439873e+02 1.769447868e+02 1.769447868e+02 4.845427795e+02 4.845427795e+02 1.12 2.856821145e+02 2.856821145e+02 4.142622486e+02 4.142622486e+02 1.620285805e+02 1.620285805e+02 4.473285289e+02 4.473285289e+02 1.14 2.625479511e+02 2.625479511e+02 3.821881817e+02 3.821881817e+02 1.483908959e+02 1.483908959e+02 4.130823196e+02 4.130823196e+02 1.16 2.413616819e+02 2.413616819e+02 3.526577169e+02 3.526577169e+02 1.359108410e+02 1.359108410e+02 3.815436961e+02 3.815436961e+02 1.18 2.219387612e+02 2.219387612e+02 3.254430899e+02 3.254430899e+02 1.244839531e+02 1.244839531e+02 3.524799744e+02 3.524799744e+02 1.20 2.041087428e+02 2.041087428e+02 3.003504153e+02 3.003504153e+02 1.140192830e+02 1.140192830e+02 3.256844360e+02 3.256844360e+02 1.22 1.877188098e+02 1.877188098e+02 2.772105107e+02 2.772105107e+02 1.044339534e+02 1.044339534e+02 3.009721359e+02 3.009721359e+02 1.24 1.726340624e+02 1.726340624e+02 2.558692940e+02 2.558692940e+02 9.564954283e+01 9.564954283e+01 2.781743562e+02 2.781743562e+02 1.26 1.587341646e+02 1.587341646e+02 2.361821432e+02 2.361821432e+02 8.759175878e+01 8.759175878e+01 2.571343265e+02 2.571343265e+02 1.28 1.459099070e+02 1.459099070e+02 2.180123630e+02 2.180123630e+02 8.019172127e+01 8.019172127e+01 2.377062591e+02 2.377062591e+02 1.30 1.340629346e+02 1.340629346e+02 2.012324329e+02 2.012324329e+02 7.338718181e+01 7.338718181e+01 2.197565046e+02 2.197565046e+02 1.32 1.231077786e+02 1.231077786e+02 1.857264944e+02 1.857264944e+02 6.712317336e+01 6.712317336e+01 2.031641424e+02 2.031641424e+02 1.34 1.129727214e+02 1.129727214e+02 1.713915015e+02 1.713915015e+02 6.135173259e+01 6.135173259e+01 1.878200941e+02 1.878200941e+02 1.36 1.035975555e+02 1.035975555e+02 1.581356565e+02 1.581356565e+02 5.603074190e+01 5.603074190e+01 1.736252715e+02 1.736252715e+02 1.38 9.492950038e+01 9.492950038e+01 1.458758100e+02 1.458758100e+02 5.112279398e+01 5.112279398e+01 1.604883868e+02 1.604883868e+02 1.40 8.691973560e+01 8.691973560e+01 1.345358958e+02 1.345358958e+02 4.659474733e+01 4.659474733e+01 1.483241819e+02 1.483241819e+02 1.42 7.952194220e+01 7.952194220e+01 1.240462369e+02 1.240462369e+02 4.241749929e+01 4.241749929e+01 1.370526591e+02 1.370526591e+02 1.44 7.269261833e+01 7.269261833e+01 1.143425273e+02 1.143425273e+02 3.856522268e+01 3.856522268e+01 1.265992853e+02 1.265992853e+02 1.46 6.639180038e+01 6.639180038e+01 1.053642004e+02 1.053642004e+02 3.501407217e+01 3.501407217e+01 1.168957401e+02 1.168957401e+02 1.48 6.058294536e+01 6.058294536e+01 9.705290283e+01 9.705290283e+01 3.174094318e+01 3.174094318e+01 1.078806811e+02 1.078806811e+02 1.50 5.523189003e+01 5.523189003e+01 8.935191016e+01 8.935191016e+01 2.872279783e+01 2.872279783e+01 9.950004259e+01 9.950004259e+01 1.52 5.030567663e+01 5.030567663e+01 8.220677969e+01 8.220677969e+01 2.594295597e+01 2.594295597e+01 9.170663380e+01 9.170663380e+01 1.54 4.577193391e+01 4.577193391e+01 7.556685978e+01 7.556685978e+01 2.338458227e+01 2.338458227e+01 8.445914873e+01 8.445914873e+01 1.56 4.159900669e+01 4.159900669e+01 6.938687499e+01 6.938687499e+01 2.102582753e+01 2.102582753e+01 7.772089522e+01 7.772089522e+01 1.58 3.775664463e+01 3.775664463e+01 6.362792710e+01 6.362792710e+01 1.884736662e+01 1.884736662e+01 7.145851102e+01 7.145851102e+01 1.60 3.421685103e+01 3.421685103e+01 5.825763801e+01 5.825763801e+01 1.683279690e+01 1.683279690e+01 6.564081218e+01 6.564081218e+01 1.62 3.095439542e+01 3.095439542e+01 5.324948492e+01 5.324948492e+01 1.496864396e+01 1.496864396e+01 6.023788633e+01 6.023788633e+01 1.64 2.794666677e+01 2.794666677e+01 4.858156709e+01 4.858156709e+01 1.324394211e+01 1.324394211e+01 5.522057059e+01 5.522057059e+01 1.66 2.517294466e+01 2.517294466e+01 4.423515781e+01 4.423515781e+01 1.164955265e+01 1.164955265e+01 5.056041735e+01 5.056041735e+01 1.68 2.261352655e+01 2.261352655e+01 4.019339537e+01 4.019339537e+01 1.017764121e+01 1.017764121e+01 4.623008889e+01 4.623008889e+01 1.70 2.024920205e+01 2.024920205e+01 3.644030573e+01 3.644030573e+01 8.821174630e+00 8.821174630e+00 4.220391703e+01 4.220391703e+01 1.72 1.806132906e+01 1.806132906e+01 3.296018671e+01 3.296018671e+01 7.573617888e+00 7.573617888e+00 3.845830947e+01 3.845830947e+01 1.74 1.603701429e+01 1.603701429e+01 2.973732003e+01 2.973732003e+01 6.428693493e+00 6.428693493e+00 3.497185796e+01 3.497185796e+01 1.76 1.416524507e+01 1.416524507e+01 2.675595368e+01 2.675595368e+01 5.380171621e+00 5.380171621e+00 3.172523378e+01 3.172523378e+01 1.78 1.243194250e+01 1.243194250e+01 2.400045706e+01 2.400045706e+01 4.421752609e+00 4.421752609e+00 2.870104661e+01 2.870104661e+01 1.80 1.082553490e+01 1.082553490e+01 2.145553961e+01 2.145553961e+01 3.547098421e+00 3.547098421e+00 2.588377494e+01 2.588377494e+01 1.82 9.336605873e+00 9.336605873e+00 1.910645635e+01 1.910645635e+01 2.749983066e+00 2.749983066e+00 2.325973486e+01 2.325973486e+01 1.84 7.957435319e+00 7.957435319e+00 1.693916028e+01 1.693916028e+01 2.024467236e+00 2.024467236e+00 2.081697100e+01 2.081697100e+01 1.86 6.681539745e+00 6.681539745e+00 1.494037280e+01 1.494037280e+01 1.365008006e+00 1.365008006e+00 1.854497674e+01 1.854497674e+01 1.88 5.503373685e+00 5.503373685e+00 1.309756052e+01 1.309756052e+01 7.664748367e-01 7.664748367e-01 1.643426571e+01 1.643426571e+01 1.90 4.417961916e+00 4.417961916e+00 1.140067984e+01 1.140067984e+01 2.240942591e-01 2.240942591e-01 1.447592194e+01 1.447592194e+01 1.92 3.420522036e+00 3.420522036e+00 9.844576454e+00 9.844576454e+00 -2.666308458e-01 -2.666308458e-01 1.266127263e+01 1.266127263e+01 1.94 2.506205165e+00 2.506205165e+00 8.418131016e+00 8.418131016e+00 -7.099883095e-01 -7.099883095e-01 1.098424525e+01 1.098424525e+01 1.96 1.669967818e+00 1.669967818e+00 7.109990648e+00 7.109990648e+00 -1.110081545e+00 -1.110081545e+00 9.442073595e+00 9.442073595e+00 1.98 9.065819773e-01 9.065819773e-01 5.909241257e+00 5.909241257e+00 -1.470806495e+00 -1.470806495e+00 8.026042423e+00 8.026042423e+00 2.00 2.107531841e-01 2.107531841e-01 4.805584233e+00 4.805584233e+00 -1.795647514e+00 -1.795647514e+00 6.727531727e+00 6.727531727e+00 2.02 -4.227018948e-01 -4.227018948e-01 3.789552911e+00 3.789552911e+00 -2.087791174e+00 -2.087791174e+00 5.538351310e+00 5.538351310e+00 2.04 -9.986826483e-01 -9.986826483e-01 2.852868979e+00 2.852868979e+00 -2.350408028e+00 -2.350408028e+00 4.450693587e+00 4.450693587e+00 2.06 -1.521694983e+00 -1.521694983e+00 1.988536276e+00 1.988536276e+00 -2.586148776e+00 -2.586148776e+00 3.457067112e+00 3.457067112e+00 2.08 -1.995830621e+00 -1.995830621e+00 1.190831346e+00 1.190831346e+00 -2.797153383e+00 -2.797153383e+00 2.550280601e+00 2.550280601e+00 2.10 -2.424823638e+00 -2.424823638e+00 4.551576579e-01 4.551576579e-01 -2.985122763e+00 -2.985122763e+00 1.723325913e+00 1.723325913e+00 2.12 -2.812144477e+00 -2.812144477e+00 -2.221970437e-01 -2.221970437e-01 -3.151403449e+00 -3.151403449e+00 9.693471798e-01 9.693471798e-01 2.14 -3.161092671e+00 -3.161092671e+00 -8.443305506e-01 -8.443305506e-01 -3.296554347e+00 -3.296554347e+00 2.816659926e-01 2.816659926e-01 2.16 -3.474861188e+00 -3.474861188e+00 -1.413967619e+00 -1.413967619e+00 -3.420409201e+00 -3.420409201e+00 -3.461328221e-01 -3.461328221e-01 2.18 -3.756554747e+00 -3.756554747e+00 -1.933642825e+00 -1.933642825e+00 -3.522825309e+00 -3.522825309e+00 -9.200700431e-01 -9.200700431e-01 2.20 -4.009160313e+00 -4.009160313e+00 -2.405824974e+00 -2.405824974e+00 -3.603752841e+00 -3.603752841e+00 -1.445630362e+00 -1.445630362e+00 2.22 -4.235473278e+00 -4.235473278e+00 -2.832992422e+00 -2.832992422e+00 -3.663280759e+00 -3.663280759e+00 -1.927649019e+00 -1.927649019e+00 2.24 -4.437999269e+00 -4.437999269e+00 -3.217677432e+00 -3.217677432e+00 -3.701716555e+00 -3.701716555e+00 -2.370254390e+00 -2.370254390e+00 2.26 -4.618839682e+00 -4.618839682e+00 -3.562495800e+00 -3.562495800e+00 -3.719701335e+00 -3.719701335e+00 -2.776874358e+00 -2.776874358e+00 2.28 -4.779465659e+00 -4.779465659e+00 -3.870171373e+00 -3.870171373e+00 -3.718345448e+00 -3.718345448e+00 -3.150296556e+00 -3.150296556e+00 2.30 -4.921283723e+00 -4.921283723e+00 -4.143553366e+00 -4.143553366e+00 -3.699351272e+00 -3.699351272e+00 -3.492764773e+00 -3.492764773e+00 2.32 -5.045401821e+00 -5.045401821e+00 -4.385609886e+00 -4.385609886e+00 -3.665071562e+00 -3.665071562e+00 -3.806091627e+00 -3.806091627e+00 2.34 -5.152616076e+00 -5.152616076e+00 -4.599382252e+00 -4.599382252e+00 -3.618458635e+00 -3.618458635e+00 -4.091770345e+00 -4.091770345e+00 2.36 -5.243533181e+00 -5.243533181e+00 -4.787893859e+00 -4.787893859e+00 -3.562880343e+00 -3.562880343e+00 -4.351073942e+00 -4.351073942e+00 2.38 -5.318681802e+00 -5.318681802e+00 -4.954030701e+00 -4.954030701e+00 -3.501827737e+00 -3.501827737e+00 -4.585137247e+00 -4.585137247e+00 2.40 -5.378594821e+00 -5.378594821e+00 -5.100424631e+00 -5.100424631e+00 -3.438580613e+00 -3.438580613e+00 -4.795021629e+00 -4.795021629e+00 2.42 -5.423590613e+00 -5.423590613e+00 -5.229369454e+00 -5.229369454e+00 -3.375913322e+00 -3.375913322e+00 -4.981766075e+00 -4.981766075e+00 2.44 -5.453556572e+00 -5.453556572e+00 -5.342587431e+00 -5.342587431e+00 -3.315905109e+00 -3.315905109e+00 -5.146428445e+00 -5.146428445e+00 2.46 -5.468493217e+00 -5.468493217e+00 -5.441676685e+00 -5.441676685e+00 -3.259879871e+00 -3.259879871e+00 -5.290117013e+00 -5.290117013e+00 2.48 -5.468549191e+00 -5.468549191e+00 -5.528191397e+00 -5.528191397e+00 -3.208522873e+00 -3.208522873e+00 -5.414011649e+00 -5.414011649e+00 2.50 -5.453984599e+00 -5.453984599e+00 -5.603336004e+00 -5.603336004e+00 -3.162218034e+00 -3.162218034e+00 -5.519366594e+00 -5.519366594e+00 2.52 -5.425147784e+00 -5.425147784e+00 -5.668054491e+00 -5.668054491e+00 -3.120375176e+00 -3.120375176e+00 -5.607308306e+00 -5.607308306e+00 2.54 -5.382468576e+00 -5.382468576e+00 -5.723110660e+00 -5.723110660e+00 -3.082100130e+00 -3.082100130e+00 -5.679294128e+00 -5.679294128e+00 2.56 -5.326467231e+00 -5.326467231e+00 -5.769151086e+00 -5.769151086e+00 -3.046436565e+00 -3.046436565e+00 -5.736959751e+00 -5.736959751e+00 2.58 -5.257775976e+00 -5.257775976e+00 -5.806671684e+00 -5.806671684e+00 -3.012458866e+00 -3.012458866e+00 -5.781884768e+00 -5.781884768e+00 2.60 -5.177169431e+00 -5.177169431e+00 -5.835771739e+00 -5.835771739e+00 -2.979332910e+00 -2.979332910e+00 -5.815563701e+00 -5.815563701e+00 2.62 -5.085599970e+00 -5.085599970e+00 -5.856551055e+00 -5.856551055e+00 -2.946352885e+00 -2.946352885e+00 -5.839381408e+00 -5.839381408e+00 2.64 -4.984233987e+00 -4.984233987e+00 -5.869231597e+00 -5.869231597e+00 -2.912959300e+00 -2.912959300e+00 -5.854594698e+00 -5.854594698e+00 2.66 -4.874477821e+00 -4.874477821e+00 -5.874129239e+00 -5.874129239e+00 -2.878746332e+00 -2.878746332e+00 -5.862234133e+00 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