# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ni-Fe # implementation = 2025--Sharifi-H--Cu-Ni-Fe--LAMMPS--ipr1 # composition = CuNi2 # 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 2025-07-01 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 6.668861527e+02 0.92 6.364756182e+02 0.94 6.096265225e+02 0.96 5.843313241e+02 0.98 5.593666102e+02 1.00 5.340633291e+02 1.02 5.081341063e+02 1.04 4.815446735e+02 1.06 4.544194973e+02 1.08 4.269736560e+02 1.10 3.994646718e+02 1.12 3.721594642e+02 1.14 3.453125712e+02 1.16 3.191526981e+02 1.18 2.938752999e+02 1.20 2.696394455e+02 1.22 2.465676486e+02 1.24 2.247476457e+02 1.26 2.042353944e+02 1.28 1.850587469e+02 1.30 1.672214003e+02 1.32 1.507068668e+02 1.34 1.354822723e+02 1.36 1.215018685e+02 1.38 1.087101991e+02 1.40 9.704488214e+01 1.42 8.643900771e+01 1.44 7.682316361e+01 1.46 6.812710976e+01 1.48 6.028113466e+01 1.50 5.321712564e+01 1.52 4.686938910e+01 1.54 4.117525432e+01 1.56 3.607549330e+01 1.58 3.151458806e+01 1.60 2.744087081e+01 1.62 2.380656301e+01 1.64 2.056773411e+01 1.66 1.768419770e+01 1.68 1.511936234e+01 1.70 1.284004901e+01 1.72 1.081628645e+01 1.74 9.021093995e+00 1.76 7.430251460e+00 1.78 6.022056848e+00 1.80 4.777106970e+00 1.82 3.678085709e+00 1.84 2.709486471e+00 1.86 1.857349851e+00 1.88 1.109107596e+00 1.90 4.534507749e-01 1.92 -1.197899961e-01 1.94 -6.197532971e-01 1.96 -1.054645354e+00 1.98 -1.431829572e+00 2.00 -1.757907698e+00 2.02 -2.038793354e+00 2.04 -2.279778908e+00 2.06 -2.485596005e+00 2.08 -2.660470465e+00 2.10 -2.808172141e+00 2.12 -2.932060016e+00 2.14 -3.035123122e+00 2.16 -3.120017633e+00 2.18 -3.189098720e+00 2.20 -3.244449273e+00 2.22 -3.287911438e+00 2.24 -3.321111950e+00 2.26 -3.345484529e+00 2.28 -3.362289833e+00 2.30 -3.372540107e+00 2.32 -3.376905228e+00 2.34 -3.375959634e+00 2.36 -3.370227089e+00 2.38 -3.360185108e+00 2.40 -3.346268990e+00 2.42 -3.328875509e+00 2.44 -3.308366291e+00 2.46 -3.285070880e+00 2.48 -3.259289558e+00 2.50 -3.231295902e+00 2.52 -3.201339133e+00 2.54 -3.169646250e+00 2.56 -3.136423981e+00 2.58 -3.101860567e+00 2.60 -3.066127386e+00 2.62 -3.029380438e+00 2.64 -2.991761695e+00 2.66 -2.953400341e+00 2.68 -2.914413892e+00 2.70 -2.874909231e+00 2.72 -2.834983540e+00 2.74 -2.794725153e+00 2.76 -2.754214343e+00 2.78 -2.713524024e+00 2.80 -2.672720404e+00 2.82 -2.631863572e+00 2.84 -2.591008038e+00 2.86 -2.550203225e+00 2.88 -2.509493909e+00 2.90 -2.468920635e+00 2.92 -2.428520080e+00 2.94 -2.388325396e+00 2.96 -2.348366516e+00 2.98 -2.308670434e+00 3.00 -2.269261459e+00 3.02 -2.230161452e+00 3.04 -2.191390032e+00 3.06 -2.152964774e+00 3.08 -2.114901380e+00 3.10 -2.077213844e+00 3.12 -2.039914594e+00 3.14 -2.003014626e+00 3.16 -1.966523624e+00 3.18 -1.930450074e+00 3.20 -1.894801359e+00 3.22 -1.859583855e+00 3.24 -1.824803013e+00 3.26 -1.790463435e+00 3.28 -1.756568942e+00 3.30 -1.723122644e+00 3.32 -1.690126987e+00 3.34 -1.657583818e+00 3.36 -1.625494425e+00 3.38 -1.593859584e+00 3.40 -1.562679601e+00 3.42 -1.531954346e+00 3.44 -1.501683292e+00 3.46 -1.471865542e+00 3.48 -1.442499857e+00 3.50 -1.413584689e+00 3.52 -1.385118196e+00 3.54 -1.357098275e+00 3.56 -1.329522571e+00 3.58 -1.302388508e+00 3.60 -1.275693296e+00 3.62 -1.249433956e+00 3.64 -1.223607329e+00 3.66 -1.198210094e+00 3.68 -1.173238778e+00 3.70 -1.148689773e+00 3.72 -1.124559341e+00 3.74 -1.100843630e+00 3.76 -1.077538680e+00 3.78 -1.054640436e+00 3.80 -1.032144753e+00 3.82 -1.010047406e+00 3.84 -9.883441010e-01 3.86 -9.670304746e-01 3.88 -9.461021072e-01 3.90 -9.255545272e-01 3.92 -9.053832168e-01 3.94 -8.855836183e-01 3.96 -8.661511393e-01 3.98 -8.470811578e-01 4.00 -8.283690269e-01 4.02 -8.100100798e-01 4.04 -7.919996336e-01 4.06 -7.743329940e-01 4.08 -7.570054586e-01 4.10 -7.400123211e-01 4.12 -7.233488745e-01 4.14 -7.070104147e-01 4.16 -6.909922433e-01 4.18 -6.752896710e-01 4.20 -6.598980199e-01 4.22 -6.448126268e-01 4.24 -6.300288454e-01 4.26 -6.155146124e-01 4.28 -6.007126290e-01 4.30 -5.841101938e-01 4.32 -5.652449687e-01 4.34 -5.505129633e-01 4.36 -5.376825027e-01 4.38 -5.251156932e-01 4.40 -5.128083013e-01 4.42 -5.007561203e-01 4.44 -4.889549718e-01 4.46 -4.774007069e-01 4.48 -4.660892080e-01 4.50 -4.550163900e-01 4.52 -4.441782013e-01 4.54 -4.335706256e-01 4.56 -4.231896822e-01 4.58 -4.130314277e-01 4.60 -4.030919565e-01 4.62 -3.933674019e-01 4.64 -3.838539366e-01 4.66 -3.745477740e-01 4.68 -3.654451684e-01 4.70 -3.565424155e-01 4.72 -3.478358536e-01 4.74 -3.393218634e-01 4.76 -3.309968687e-01 4.78 -3.228573372e-01 4.80 -3.148997800e-01 4.82 -3.071207526e-01 4.84 -2.995168549e-01 4.86 -2.920847314e-01 4.88 -2.848210714e-01 4.90 -2.777226089e-01 4.92 -2.701380632e-01 4.94 -2.539274789e-01 4.96 -2.085330124e-01 4.98 -1.104339677e-01 5.00 -6.377114346e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00