# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Nb # implementation = 2022--Mendelev-M-I--Ni-Nb--LAMMPS--ipr1 # composition = NbNi # 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 nan nan nan nan 0.90 nan nan nan nan 1.064801176e+05 1.064801176e+05 nan nan 0.92 nan nan nan nan 9.779296049e+04 9.779296049e+04 nan nan 0.94 nan nan nan nan 8.983431996e+04 8.983431996e+04 nan nan 0.96 nan nan nan nan 8.252967293e+04 8.252967293e+04 nan nan 0.98 nan nan nan nan 7.581304844e+04 7.581304844e+04 nan nan 1.00 nan nan nan nan 6.962584717e+04 6.962584717e+04 nan nan 1.02 1.141656300e+05 1.141656300e+05 nan nan 6.391640736e+04 6.391640736e+04 nan nan 1.04 1.060210859e+05 1.060210859e+05 nan nan 5.863972300e+04 5.863972300e+04 nan nan 1.06 9.848294956e+04 9.848294956e+04 nan nan 5.375611726e+04 5.375611726e+04 nan nan 1.08 9.149575982e+04 9.149575982e+04 nan nan 4.923017064e+04 4.923017064e+04 nan nan 1.10 8.500958552e+04 8.500958552e+04 nan nan 4.503002662e+04 4.503002662e+04 nan nan 1.12 7.897990896e+04 7.897990896e+04 nan nan 4.112708074e+04 4.112708074e+04 nan nan 1.14 7.336745559e+04 7.336745559e+04 nan nan 3.749564210e+04 3.749564210e+04 nan nan 1.16 6.813714765e+04 6.813714765e+04 9.732099717e+04 9.732099717e+04 3.411278915e+04 3.411278915e+04 1.039901984e+05 1.039901984e+05 1.18 6.325750232e+04 6.325750232e+04 9.097183246e+04 9.097183246e+04 3.095798899e+04 3.095798899e+04 9.730679187e+04 9.730679187e+04 1.20 5.870029822e+04 5.870029822e+04 8.504115483e+04 8.504115483e+04 2.801260635e+04 2.801260635e+04 9.106355463e+04 9.106355463e+04 1.22 5.443995320e+04 5.443995320e+04 7.949542427e+04 7.949542427e+04 2.525972489e+04 2.525972489e+04 8.522536552e+04 8.522536552e+04 1.24 5.045300811e+04 5.045300811e+04 7.430429842e+04 7.430429842e+04 2.268406119e+04 2.268406119e+04 7.976029944e+04 7.976029944e+04 1.26 4.671778637e+04 4.671778637e+04 6.944003978e+04 6.944003978e+04 2.027163733e+04 2.027163733e+04 7.463916223e+04 7.463916223e+04 1.28 4.321436106e+04 4.321436106e+04 6.487734707e+04 6.487734707e+04 1.800955831e+04 1.800955831e+04 6.983527395e+04 6.983527395e+04 1.30 3.992464308e+04 3.992464308e+04 6.059313055e+04 6.059313055e+04 1.590024747e+04 1.590024747e+04 6.532431380e+04 6.532431380e+04 1.32 3.683236349e+04 3.683236349e+04 5.656613225e+04 5.656613225e+04 1.403451668e+04 1.403451668e+04 6.108420172e+04 6.108420172e+04 1.34 3.392291185e+04 3.392291185e+04 5.277690434e+04 5.277690434e+04 1.239136522e+04 1.239136522e+04 5.709492694e+04 5.709492694e+04 1.36 3.118299867e+04 3.118299867e+04 4.920789733e+04 4.920789733e+04 1.093173207e+04 1.093173207e+04 5.333833532e+04 5.333833532e+04 1.38 2.860048676e+04 2.860048676e+04 4.584346361e+04 4.584346361e+04 9.624834246e+03 9.624834246e+03 4.979784095e+04 4.979784095e+04 1.40 2.616428636e+04 2.616428636e+04 4.266941399e+04 4.266941399e+04 8.446253080e+03 8.446253080e+03 4.645821674e+04 4.645821674e+04 1.42 2.386431576e+04 2.386431576e+04 3.967276062e+04 3.967276062e+04 7.376507339e+03 7.376507339e+03 4.330556378e+04 4.330556378e+04 1.44 2.169142416e+04 2.169142416e+04 3.684156563e+04 3.684156563e+04 6.399883792e+03 6.399883792e+03 4.032716303e+04 4.032716303e+04 1.46 1.963728598e+04 1.963728598e+04 3.416488021e+04 3.416488021e+04 5.503567619e+03 5.503567619e+03 3.751131086e+04 3.751131086e+04 1.48 1.769432210e+04 1.769432210e+04 3.163272803e+04 3.163272803e+04 4.677086473e+03 4.677086473e+03 3.484716089e+04 3.484716089e+04 1.50 1.587081363e+04 1.587081363e+04 2.923580774e+04 2.923580774e+04 3.911795442e+03 3.911795442e+03 3.232467139e+04 3.232467139e+04 1.52 1.423795927e+04 1.423795927e+04 2.696535871e+04 2.696535871e+04 3.200489932e+03 3.200489932e+03 2.993458507e+04 2.993458507e+04 1.54 1.277836086e+04 1.277836086e+04 2.481316478e+04 2.481316478e+04 2.537119531e+03 2.537119531e+03 2.766830709e+04 2.766830709e+04 1.56 1.146493140e+04 1.146493140e+04 2.277155877e+04 2.277155877e+04 1.923315656e+03 1.923315656e+03 2.551780432e+04 2.551780432e+04 1.58 1.027554563e+04 1.027554563e+04 2.083344444e+04 2.083344444e+04 1.432831187e+03 1.432831187e+03 2.347562179e+04 2.347562179e+04 1.60 9.192116289e+03 9.192116289e+03 1.899229681e+04 1.899229681e+04 1.060758061e+03 1.060758061e+03 2.153491872e+04 2.153491872e+04 1.62 8.199857365e+03 8.199857365e+03 1.724207442e+04 1.724207442e+04 7.797689200e+02 7.797689200e+02 1.968946724e+04 1.968946724e+04 1.64 7.286636049e+03 7.286636049e+03 1.560253994e+04 1.560253994e+04 5.686553724e+02 5.686553724e+02 1.793357769e+04 1.793357769e+04 1.66 6.442400540e+03 6.442400540e+03 1.412613872e+04 1.412613872e+04 4.109795423e+02 4.109795423e+02 1.626661261e+04 1.626661261e+04 1.68 5.658748899e+03 5.658748899e+03 1.279236364e+04 1.279236364e+04 2.940128695e+02 2.940128695e+02 1.474765583e+04 1.474765583e+04 1.70 4.928631941e+03 4.928631941e+03 1.158079274e+04 1.158079274e+04 2.079106853e+02 2.079106853e+02 1.337709152e+04 1.337709152e+04 1.72 4.246080464e+03 4.246080464e+03 1.047451510e+04 1.047451510e+04 1.450814972e+02 1.450814972e+02 1.213380633e+04 1.213380633e+04 1.74 3.606017890e+03 3.606017890e+03 9.459517171e+03 9.459517171e+03 9.969136588e+01 9.969136588e+01 1.100020123e+04 1.100020123e+04 1.76 3.004111438e+03 3.004111438e+03 8.524174244e+03 8.524174244e+03 6.727362827e+01 6.727362827e+01 9.961573226e+03 9.961573226e+03 1.78 2.436641009e+03 2.436641009e+03 7.658784389e+03 7.658784389e+03 4.442264898e+01 4.442264898e+01 9.005611929e+03 9.005611929e+03 1.80 1.907165447e+03 1.907165447e+03 6.855153908e+03 6.855153908e+03 2.855265044e+01 2.855265044e+01 8.121981907e+03 8.121981907e+03 1.82 1.473882925e+03 1.473882925e+03 6.106300824e+03 6.106300824e+03 1.771045884e+01 1.771045884e+01 7.301974987e+03 7.301974987e+03 1.84 1.132908957e+03 1.132908957e+03 5.406257035e+03 5.406257035e+03 1.043177692e+01 1.043177692e+01 6.538222127e+03 6.538222127e+03 1.86 8.655554877e+02 8.655554877e+02 4.749908582e+03 4.749908582e+03 5.631082473e+00 5.631082473e+00 5.824465473e+03 5.824465473e+03 1.88 6.567932298e+02 6.567932298e+02 4.132849297e+03 4.132849297e+03 2.513954968e+00 2.513954968e+00 5.155355772e+03 5.155355772e+03 1.90 4.945475253e+02 4.945475253e+02 3.551259394e+03 3.551259394e+03 5.083378566e-01 5.083378566e-01 4.526304121e+03 4.526304121e+03 1.92 3.691269105e+02 3.691269105e+02 3.001814222e+03 3.001814222e+03 -7.887308880e-01 -7.887308880e-01 3.933361622e+03 3.933361622e+03 1.94 2.727558800e+02 2.727558800e+02 2.481610631e+03 2.481610631e+03 -1.652787872e+00 -1.652787872e+00 3.373126645e+03 3.373126645e+03 1.96 1.992051436e+02 1.992051436e+02 1.990051473e+03 1.990051473e+03 -2.264212399e+00 -2.264212399e+00 2.842663790e+03 2.842663790e+03 1.98 1.434979066e+02 1.434979066e+02 1.573319242e+03 1.573319242e+03 -2.733103838e+00 -2.733103838e+00 2.339415759e+03 2.339415759e+03 2.00 1.016691679e+02 1.016691679e+02 1.238451037e+03 1.238451037e+03 -3.118508233e+00 -3.118508233e+00 1.870287529e+03 1.870287529e+03 2.02 7.056940971e+01 7.056940971e+01 9.701306847e+02 9.701306847e+02 -3.444183242e+00 -3.444183242e+00 1.482940866e+03 1.482940866e+03 2.04 4.770470095e+01 4.770470095e+01 7.558208114e+02 7.558208114e+02 -3.717745903e+00 -3.717745903e+00 1.170752004e+03 1.170752004e+03 2.06 3.110787777e+01 3.110787777e+01 5.852605079e+02 5.852605079e+02 -3.944935457e+00 -3.944935457e+00 9.198509177e+02 9.198509177e+02 2.08 1.923485543e+01 1.923485543e+01 4.500621589e+02 4.500621589e+02 -4.131051504e+00 -4.131051504e+00 7.188450574e+02 7.188450574e+02 2.10 1.087955635e+01 1.087955635e+01 3.433770719e+02 3.433770719e+02 -4.280885295e+00 -4.280885295e+00 5.583816887e+02 5.583816887e+02 2.12 5.113595518e+00 5.113595518e+00 2.596290737e+02 2.596290737e+02 -4.394123873e+00 -4.394123873e+00 4.307984507e+02 4.307984507e+02 2.14 1.222490546e+00 1.222490546e+00 1.942730136e+02 1.942730136e+02 -4.473451445e+00 -4.473451445e+00 3.298148001e+02 3.298148001e+02 2.16 -1.343286880e+00 -1.343286880e+00 1.436002630e+02 1.436002630e+02 -4.527757061e+00 -4.527757061e+00 2.502824392e+02 2.502824392e+02 2.18 -2.995458227e+00 -2.995458227e+00 1.045971301e+02 1.045971301e+02 -4.565393362e+00 -4.565393362e+00 1.879954375e+02 1.879954375e+02 2.20 -4.037031392e+00 -4.037031392e+00 7.482119985e+01 7.482119985e+01 -4.592399774e+00 -4.592399774e+00 1.395227752e+02 1.395227752e+02 2.22 -4.685787056e+00 -4.685787056e+00 5.229904961e+01 5.229904961e+01 -4.612365655e+00 -4.612365655e+00 1.020697212e+02 1.020697212e+02 2.24 -5.093259473e+00 -5.093259473e+00 3.544160844e+01 3.544160844e+01 -4.627229663e+00 -4.627229663e+00 7.336745028e+01 7.336745028e+01 2.26 -5.360046406e+00 -5.360046406e+00 2.297445183e+01 2.297445183e+01 -4.638191787e+00 -4.638191787e+00 5.157270907e+01 5.157270907e+01 2.28 -5.548938179e+00 -5.548938179e+00 1.387997394e+01 1.387997394e+01 -4.645850436e+00 -4.645850436e+00 3.519220838e+01 3.519220838e+01 2.30 -5.695287313e+00 -5.695287313e+00 7.349512279e+00 7.349512279e+00 -4.650380256e+00 -4.650380256e+00 2.302265108e+01 2.302265108e+01 2.32 -5.814980266e+00 -5.814980266e+00 2.743861604e+00 2.743861604e+00 -4.651803337e+00 -4.651803337e+00 1.409901031e+01 1.409901031e+01 2.34 -5.913179611e+00 -5.913179611e+00 -4.385011808e-01 -4.385011808e-01 -4.649999890e+00 -4.649999890e+00 7.651505023e+00 7.651505023e+00 2.36 -5.992615321e+00 -5.992615321e+00 -2.587178199e+00 -2.587178199e+00 -4.644638132e+00 -4.644638132e+00 3.070008033e+00 3.070008033e+00 2.38 -6.055353258e+00 -6.055353258e+00 -4.001469657e+00 -4.001469657e+00 -4.635406048e+00 -4.635406048e+00 -1.252484905e-01 -1.252484905e-01 2.40 -6.102994071e+00 -6.102994071e+00 -4.907888568e+00 -4.907888568e+00 -4.622300048e+00 -4.622300048e+00 -2.307897764e+00 -2.307897764e+00 2.42 -6.136697883e+00 -6.136697883e+00 -5.474568070e+00 -5.474568070e+00 -4.605623808e+00 -4.605623808e+00 -3.765529781e+00 -3.765529781e+00 2.44 -6.157383913e+00 -6.157383913e+00 -5.823240264e+00 -5.823240264e+00 -4.585900496e+00 -4.585900496e+00 -4.716427129e+00 -4.716427129e+00 2.46 -6.166416826e+00 -6.166416826e+00 -6.039056344e+00 -6.039056344e+00 -4.563770047e+00 -4.563770047e+00 -5.323511170e+00 -5.323511170e+00 2.48 -6.165665643e+00 -6.165665643e+00 -6.178580109e+00 -6.178580109e+00 -4.539914589e+00 -4.539914589e+00 -5.705775151e+00 -5.705775151e+00 2.50 -6.157435798e+00 -6.157435798e+00 -6.276433803e+00 -6.276433803e+00 -4.514804337e+00 -4.514804337e+00 -5.947483820e+00 -5.947483820e+00 2.52 -6.143572985e+00 -6.143572985e+00 -6.350688637e+00 -6.350688637e+00 -4.488599728e+00 -4.488599728e+00 -6.105746289e+00 -6.105746289e+00 2.54 -6.124915077e+00 -6.124915077e+00 -6.408345605e+00 -6.408345605e+00 -4.461246998e+00 -4.461246998e+00 -6.216869529e+00 -6.216869529e+00 2.56 -6.101600052e+00 -6.101600052e+00 -6.452881025e+00 -6.452881025e+00 -4.432542015e+00 -4.432542015e+00 -6.301459313e+00 -6.301459313e+00 2.58 -6.073546413e+00 -6.073546413e+00 -6.487020454e+00 -6.487020454e+00 -4.402288143e+00 -4.402288143e+00 -6.368497393e+00 -6.368497393e+00 2.60 -6.040795585e+00 -6.040795585e+00 -6.512573569e+00 -6.512573569e+00 -4.370436700e+00 -4.370436700e+00 -6.421209924e+00 -6.421209924e+00 2.62 -6.003422552e+00 -6.003422552e+00 -6.530329649e+00 -6.530329649e+00 -4.336943046e+00 -4.336943046e+00 -6.461485743e+00 -6.461485743e+00 2.64 -5.961530217e+00 -5.961530217e+00 -6.540242705e+00 -6.540242705e+00 -4.301727221e+00 -4.301727221e+00 -6.490615258e+00 -6.490615258e+00 2.66 -5.915221199e+00 -5.915221199e+00 -6.542238999e+00 -6.542238999e+00 -4.264885256e+00 -4.264885256e+00 -6.509613140e+00 -6.509613140e+00 2.68 -5.864539830e+00 -5.864539830e+00 -6.536894491e+00 -6.536894491e+00 -4.226676301e+00 -4.226676301e+00 -6.519274352e+00 -6.519274352e+00 2.70 -5.809508332e+00 -5.809508332e+00 -6.525337782e+00 -6.525337782e+00 -4.187388848e+00 -4.187388848e+00 -6.520176864e+00 -6.520176864e+00 2.72 -5.750204935e+00 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