# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Ko-W-S-Hur-J-Hwang-J-Y-Chun-Y-B--Cu-Ni-Ti # implementation = 2024--Ko-W-S--Cu-Ni-Ti--LAMMPS--ipr1 # composition = CuNi # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 3.330237113e+02 3.330237113e+02 3.423480363e+02 3.423480363e+02 nan nan 0.80 nan nan nan nan 3.082330285e+02 3.082330285e+02 3.164389041e+02 3.164389041e+02 nan nan 0.82 nan nan nan nan 2.852622848e+02 2.852622848e+02 2.924748325e+02 2.924748325e+02 nan nan 0.84 nan nan nan nan 2.639763460e+02 2.639763460e+02 2.703073209e+02 2.703073209e+02 nan nan 0.86 nan nan nan nan 2.442502882e+02 2.442502882e+02 2.497994559e+02 2.497994559e+02 nan nan 0.88 nan nan nan nan 2.259686135e+02 2.259686135e+02 2.308249903e+02 2.308249903e+02 nan nan 0.90 3.770732599e+02 3.770732599e+02 nan nan 2.090245278e+02 2.090245278e+02 2.132674961e+02 2.132674961e+02 nan nan 0.92 3.488896818e+02 3.488896818e+02 nan nan 1.933192744e+02 1.933192744e+02 1.970195867e+02 1.970195867e+02 nan nan 0.94 3.227160121e+02 3.227160121e+02 nan nan 1.787615191e+02 1.787615191e+02 1.819822003e+02 1.819822003e+02 nan nan 0.96 2.984129567e+02 2.984129567e+02 nan nan 1.652667832e+02 1.652667832e+02 1.680639420e+02 1.680639420e+02 nan nan 0.98 2.758506284e+02 2.758506284e+02 3.834437482e+02 3.834437482e+02 1.527569203e+02 1.527569203e+02 1.551804777e+02 1.551804777e+02 nan nan 1.00 2.549079273e+02 2.549079273e+02 3.562870123e+02 3.562870123e+02 1.411596336e+02 1.411596336e+02 1.432539775e+02 1.432539775e+02 3.721673477e+02 3.721673477e+02 1.02 2.354719617e+02 2.354719617e+02 3.309353305e+02 3.309353305e+02 1.304080301e+02 1.304080301e+02 1.322126029e+02 1.322126029e+02 3.461804741e+02 3.461804741e+02 1.04 2.174375072e+02 2.174375072e+02 3.072733500e+02 3.072733500e+02 1.204402099e+02 1.204402099e+02 1.219900355e+02 1.219900355e+02 3.218975546e+02 3.218975546e+02 1.06 2.007064985e+02 2.007064985e+02 2.851928673e+02 2.851928673e+02 1.111988864e+02 1.111988864e+02 1.125250433e+02 1.125250433e+02 2.992110129e+02 2.992110129e+02 1.08 1.851875568e+02 1.851875568e+02 2.645923972e+02 2.645923972e+02 1.026310359e+02 1.026310359e+02 1.037610812e+02 1.037610812e+02 2.780198685e+02 2.780198685e+02 1.10 1.707955454e+02 1.707955454e+02 2.453767671e+02 2.453767671e+02 9.468757483e+01 9.468757483e+01 9.564592409e+01 9.564592409e+01 2.582293428e+02 2.582293428e+02 1.12 1.574511551e+02 1.574511551e+02 2.274567347e+02 2.274567347e+02 8.732306056e+01 8.732306056e+01 8.813132857e+01 8.813132857e+01 2.397504881e+02 2.397504881e+02 1.14 1.450805162e+02 1.450805162e+02 2.107486296e+02 2.107486296e+02 8.049541643e+01 8.049541643e+01 8.117272199e+01 8.117272199e+01 2.224998393e+02 2.224998393e+02 1.16 1.336148358e+02 1.336148358e+02 1.951740138e+02 1.951740138e+02 7.416567699e+01 7.416567699e+01 7.472891600e+01 7.472891600e+01 2.063990842e+02 2.063990842e+02 1.18 1.229900579e+02 1.229900579e+02 1.806593643e+02 1.806593643e+02 6.829775317e+01 6.829775317e+01 6.876184288e+01 6.876184288e+01 1.913747541e+02 1.913747541e+02 1.20 1.131465465e+02 1.131465465e+02 1.671357730e+02 1.671357730e+02 6.285821553e+01 6.285821553e+01 6.323631306e+01 6.323631306e+01 1.773579325e+02 1.773579325e+02 1.22 1.040287887e+02 1.040287887e+02 1.545386652e+02 1.545386652e+02 5.781609374e+01 5.781609374e+01 5.811979150e+01 5.811979150e+01 1.642839800e+02 1.642839800e+02 1.24 9.558511702e+01 9.558511702e+01 1.428075344e+02 1.428075344e+02 5.314269181e+01 5.314269181e+01 5.338219204e+01 5.338219204e+01 1.520922758e+02 1.520922758e+02 1.26 8.776745053e+01 8.776745053e+01 1.318856933e+02 1.318856933e+02 4.881141723e+01 4.881141723e+01 4.899568804e+01 4.899568804e+01 1.407259752e+02 1.407259752e+02 1.28 8.053105199e+01 8.053105199e+01 1.217200390e+02 1.217200390e+02 4.479762314e+01 4.479762314e+01 4.493453777e+01 4.493453777e+01 1.301317796e+02 1.301317796e+02 1.30 7.383430165e+01 7.383430165e+01 1.122608330e+02 1.122608330e+02 4.107846280e+01 4.107846280e+01 4.117492385e+01 4.117492385e+01 1.202597217e+02 1.202597217e+02 1.32 6.763848551e+01 6.763848551e+01 1.034614938e+02 1.034614938e+02 3.763275486e+01 3.763275486e+01 3.769480526e+01 3.769480526e+01 1.110629627e+02 1.110629627e+02 1.34 6.190759752e+01 6.190759752e+01 9.527840197e+01 9.527840197e+01 3.444085910e+01 3.444085910e+01 3.447378090e+01 3.447378090e+01 1.024976012e+02 1.024976012e+02 1.36 5.660815508e+01 5.660815508e+01 8.767071745e+01 8.767071745e+01 3.148456167e+01 3.148456167e+01 3.149296409e+01 3.149296409e+01 9.452249456e+01 9.452249456e+01 1.38 5.170902645e+01 5.170902645e+01 8.060020722e+01 8.060020722e+01 2.874696889e+01 2.874696889e+01 2.873486682e+01 2.873486682e+01 8.709908934e+01 8.709908934e+01 1.40 4.718126971e+01 4.718126971e+01 7.403108373e+01 7.403108373e+01 2.621240926e+01 2.621240926e+01 2.618329301e+01 2.618329301e+01 8.019126323e+01 8.019126323e+01 1.42 4.299798260e+01 4.299798260e+01 6.792985307e+01 6.792985307e+01 2.386634295e+01 2.386634295e+01 2.382324037e+01 2.382324037e+01 7.376517572e+01 7.376517572e+01 1.44 3.913416199e+01 3.913416199e+01 6.226517217e+01 6.226517217e+01 2.169527801e+01 2.169527801e+01 2.164080971e+01 2.164080971e+01 6.778912777e+01 6.778912777e+01 1.46 3.556657312e+01 3.556657312e+01 5.700771482e+01 5.700771482e+01 1.968669307e+01 1.968669307e+01 1.962312141e+01 1.962312141e+01 6.223343009e+01 6.223343009e+01 1.48 3.227362739e+01 3.227362739e+01 5.213004584e+01 5.213004584e+01 1.782896587e+01 1.782896587e+01 1.775823850e+01 1.775823850e+01 5.707027920e+01 5.707027920e+01 1.50 2.923526831e+01 2.923526831e+01 4.760650269e+01 4.760650269e+01 1.611130710e+01 1.611130710e+01 1.603509555e+01 1.603509555e+01 5.227364089e+01 5.227364089e+01 1.52 2.643286538e+01 2.643286538e+01 4.341308463e+01 4.341308463e+01 1.452369937e+01 1.452369937e+01 1.444343329e+01 1.444343329e+01 4.781914088e+01 4.781914088e+01 1.54 2.384911487e+01 2.384911487e+01 3.952734838e+01 3.952734838e+01 1.305684070e+01 1.305684070e+01 1.297373812e+01 1.297373812e+01 4.368396199e+01 4.368396199e+01 1.56 2.146794742e+01 2.146794742e+01 3.592831022e+01 3.592831022e+01 1.170209223e+01 1.170209223e+01 1.161718641e+01 1.161718641e+01 3.984674744e+01 3.984674744e+01 1.58 1.927444196e+01 1.927444196e+01 3.259635425e+01 3.259635425e+01 1.045143001e+01 1.045143001e+01 1.036559310e+01 1.036559310e+01 3.628751023e+01 3.628751023e+01 1.60 1.725474540e+01 1.725474540e+01 2.951314604e+01 2.951314604e+01 9.297400199e+00 9.297400199e+00 9.211364193e+00 9.211364193e+00 3.298754777e+01 3.298754777e+01 1.62 1.539599782e+01 1.539599782e+01 2.666155170e+01 2.666155170e+01 8.233077803e+00 8.233077803e+00 8.147452976e+00 8.147452976e+00 2.992936188e+01 2.992936188e+01 1.64 1.368626285e+01 1.368626285e+01 2.402556203e+01 2.402556203e+01 7.252028393e+00 7.252028393e+00 7.167319576e+00 7.167319576e+00 2.709658361e+01 2.709658361e+01 1.66 1.211446265e+01 1.211446265e+01 2.159022110e+01 2.159022110e+01 6.348272678e+00 6.348272678e+00 6.264893592e+00 6.264893592e+00 2.447390259e+01 2.447390259e+01 1.68 1.067031753e+01 1.067031753e+01 1.934155946e+01 1.934155946e+01 5.516253774e+00 5.516253774e+00 5.434539591e+00 5.434539591e+00 2.204700075e+01 2.204700075e+01 1.70 9.344289668e+00 9.344289668e+00 1.726653140e+01 1.726653140e+01 4.750806857e+00 4.750806857e+00 4.671025266e+00 4.671025266e+00 1.980249009e+01 1.980249009e+01 1.72 8.127530606e+00 8.127530606e+00 1.535295603e+01 1.535295603e+01 4.047131051e+00 4.047131051e+00 3.969491949e+00 3.969491949e+00 1.772785421e+01 1.772785421e+01 1.74 7.011832562e+00 7.011832562e+00 1.358946213e+01 1.358946213e+01 3.400763453e+00 3.400763453e+00 3.325427407e+00 3.325427407e+00 1.581139350e+01 1.581139350e+01 1.76 5.989582968e+00 5.989582968e+00 1.196543633e+01 1.196543633e+01 2.807555008e+00 2.807555008e+00 2.734640684e+00 2.734640684e+00 1.404217363e+01 1.404217363e+01 1.78 5.053722203e+00 5.053722203e+00 1.047097452e+01 1.047097452e+01 2.263648185e+00 2.263648185e+00 2.193238809e+00 2.193238809e+00 1.240997721e+01 1.240997721e+01 1.80 4.197704324e+00 4.197704324e+00 9.096836378e+00 9.096836378e+00 1.765456311e+00 1.765456311e+00 1.697605287e+00 1.697605287e+00 1.090525851e+01 1.090525851e+01 1.82 3.415460436e+00 3.415460436e+00 7.834402585e+00 7.834402585e+00 1.309644371e+00 1.309644371e+00 1.244380192e+00 1.244380192e+00 9.519100835e+00 9.519100835e+00 1.84 2.701364690e+00 2.701364690e+00 6.675634822e+00 6.675634822e+00 8.931112367e-01 8.931112367e-01 8.304417160e-01 8.304417160e-01 8.243176624e+00 8.243176624e+00 1.86 2.050202656e+00 2.050202656e+00 5.613038256e+00 5.613038256e+00 5.129732006e-01 5.129732006e-01 4.528891379e-01 4.528891379e-01 7.069710022e+00 7.069710022e+00 1.88 1.457141858e+00 1.457141858e+00 4.639626299e+00 4.639626299e+00 1.665486573e-01 1.665486573e-01 1.090270179e-01 1.090270179e-01 5.991441684e+00 5.991441684e+00 1.90 9.177044466e-01 9.177044466e-01 3.748887671e+00 3.748887671e+00 -1.486560580e-01 -1.486560580e-01 -2.036494332e-01 -2.036494332e-01 5.001595855e+00 5.001595855e+00 1.92 4.277417536e-01 4.277417536e-01 2.934755488e+00 2.934755488e+00 -4.349598333e-01 -4.349598333e-01 -4.874678860e-01 -4.874678860e-01 4.093849441e+00 4.093849441e+00 1.94 -1.658936993e-02 -1.658936993e-02 2.191578264e+00 2.191578264e+00 -6.945190089e-01 -6.945190089e-01 -7.445914637e-01 -7.445914637e-01 3.262302979e+00 3.262302979e+00 1.96 -4.188485008e-01 -4.188485008e-01 1.514092817e+00 1.514092817e+00 -9.293386966e-01 -9.293386966e-01 -9.770303735e-01 -9.770303735e-01 2.501453487e+00 2.501453487e+00 1.98 -7.823320865e-01 -7.823320865e-01 8.973988173e-01 8.973988173e-01 -1.141283321e+00 -1.141283321e+00 -1.186652687e+00 -1.186652687e+00 1.806168941e+00 1.806168941e+00 2.00 -1.110092426e+00 -1.110092426e+00 3.369349562e-01 3.369349562e-01 -1.332086401e+00 -1.332086401e+00 -1.375194358e+00 -1.375194358e+00 1.171664351e+00 1.171664351e+00 2.02 -1.404965889e+00 -1.404965889e+00 -1.715433306e-01 -1.715433306e-01 -1.503359621e+00 -1.503359621e+00 -1.544268497e+00 -1.544268497e+00 5.934793764e-01 5.934793764e-01 2.04 -1.669635125e+00 -1.669635125e+00 -6.319847917e-01 -6.319847917e-01 -1.656601284e+00 -1.656601284e+00 -1.695373976e+00 -1.695373976e+00 6.745728435e-02 6.745728435e-02 2.06 -1.906353793e+00 -1.906353793e+00 -1.048061916e+00 -1.048061916e+00 -1.793204152e+00 -1.793204152e+00 -1.829903435e+00 -1.829903435e+00 -4.102747450e-01 -4.102747450e-01 2.08 -2.117449994e+00 -2.117449994e+00 -1.423189246e+00 -1.423189246e+00 -1.914462735e+00 -1.914462735e+00 -1.949150690e+00 -1.949150690e+00 -8.433240627e-01 -8.433240627e-01 2.10 -2.304997319e+00 -2.304997319e+00 -1.760540555e+00 -1.760540555e+00 -2.021580078e+00 -2.021580078e+00 -2.054317627e+00 -2.054317627e+00 -1.235049882e+00 -1.235049882e+00 2.12 -2.470912531e+00 -2.470912531e+00 -2.063064887e+00 -2.063064887e+00 -2.115674063e+00 -2.115674063e+00 -2.146520606e+00 -2.146520606e+00 -1.588579473e+00 -1.588579473e+00 2.14 -2.616968230e+00 -2.616968230e+00 -2.333501590e+00 -2.333501590e+00 -2.198184567e+00 -2.198184567e+00 -2.226914990e+00 -2.226914990e+00 -1.906823356e+00 -1.906823356e+00 2.16 -2.744803382e+00 -2.744803382e+00 -2.574394396e+00 -2.574394396e+00 -2.274313964e+00 -2.274313964e+00 -2.296342127e+00 -2.296342127e+00 -2.192489548e+00 -2.192489548e+00 2.18 -2.855933052e+00 -2.855933052e+00 -2.788104563e+00 -2.788104563e+00 -2.336361383e+00 -2.336361383e+00 -2.355879966e+00 -2.355879966e+00 -2.448096880e+00 -2.448096880e+00 2.20 -2.951757475e+00 -2.951757475e+00 -2.976823203e+00 -2.976823203e+00 -2.388158002e+00 -2.388158002e+00 -2.406352406e+00 -2.406352406e+00 -2.675987495e+00 -2.675987495e+00 2.22 -3.033570461e+00 -3.033570461e+00 -3.142582807e+00 -3.142582807e+00 -2.431430303e+00 -2.431430303e+00 -2.448351048e+00 -2.448351048e+00 -2.878338546e+00 -2.878338546e+00 2.24 -3.102567191e+00 -3.102567191e+00 -3.287267999e+00 -3.287267999e+00 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