# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni # implementation = 2019--Fischer-F--Cu-Ni--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 2022-05-24 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 -2.669610074e+04 0.90 -2.243667783e+04 0.92 -1.854428824e+04 0.94 -1.497875938e+04 0.96 -1.170588668e+04 0.98 -8.696737639e+03 1.00 -5.925934687e+03 1.02 -3.371431633e+03 1.04 -1.013564117e+03 1.06 5.267123685e+01 1.08 4.973045653e+01 1.10 4.725222714e+01 1.12 4.516192527e+01 1.14 4.339564305e+01 1.16 4.190203247e+01 1.18 4.064381695e+01 1.20 3.959036797e+01 1.22 3.870951883e+01 1.24 3.797048436e+01 1.26 3.735005167e+01 1.28 3.683199189e+01 1.30 3.640194836e+01 1.32 3.581201520e+01 1.34 3.528564041e+01 1.36 3.481656909e+01 1.38 3.440013092e+01 1.40 3.403280939e+01 1.42 3.371085183e+01 1.44 5.083132139e+01 1.46 4.871905619e+01 1.48 4.679462529e+01 1.50 4.504266947e+01 1.52 4.070428779e+01 1.54 3.656802553e+01 1.56 3.278803265e+01 1.58 2.933353211e+01 1.60 2.617646717e+01 1.62 2.329185440e+01 1.64 2.065758589e+01 1.66 1.825366592e+01 1.68 1.606195263e+01 1.70 1.406619296e+01 1.72 1.225180714e+01 1.74 1.060524336e+01 1.76 9.113231836e+00 1.78 7.762500277e+00 1.80 6.540097624e+00 1.82 5.433878229e+00 1.84 4.432987396e+00 1.86 3.528135878e+00 1.88 2.711133154e+00 1.90 1.974424509e+00 1.92 1.311036407e+00 1.94 7.145572770e-01 1.96 1.791092548e-01 1.98 -3.006924906e-01 2.00 -7.298075570e-01 2.02 -1.112850062e+00 2.04 -1.454041457e+00 2.06 -1.757162871e+00 2.08 -2.025698670e+00 2.10 -2.262999419e+00 2.12 -2.472298311e+00 2.14 -2.656560212e+00 2.16 -2.818319600e+00 2.18 -2.959751550e+00 2.20 -3.082716038e+00 2.22 -3.188813897e+00 2.24 -3.279494915e+00 2.26 -3.356109911e+00 2.28 -3.419896331e+00 2.30 -3.471951609e+00 2.32 -3.513227771e+00 2.34 -3.544517744e+00 2.36 -3.566445460e+00 2.38 -3.579535573e+00 2.40 -3.584291371e+00 2.42 -3.581221239e+00 2.44 -3.570859404e+00 2.46 -3.553777193e+00 2.48 -3.530587893e+00 2.50 -3.501946323e+00 2.52 -3.468543357e+00 2.54 -3.431095483e+00 2.56 -3.390329009e+00 2.58 -3.346957968e+00 2.60 -3.301654060e+00 2.62 -3.254997255e+00 2.64 -3.207412144e+00 2.66 -3.159125106e+00 2.68 -3.110187506e+00 2.70 -3.060561865e+00 2.72 -3.010180454e+00 2.74 -2.959004298e+00 2.76 -2.907065399e+00 2.78 -2.854474491e+00 2.80 -2.801401642e+00 2.82 -2.748044409e+00 2.84 -2.694596916e+00 2.86 -2.641226360e+00 2.88 -2.588057337e+00 2.90 -2.535165792e+00 2.92 -2.482599316e+00 2.94 -2.430393211e+00 2.96 -2.378572592e+00 2.98 -2.327153946e+00 3.00 -2.276146767e+00 3.02 -2.225555132e+00 3.04 -2.175379071e+00 3.06 -2.125615552e+00 3.08 -2.076259067e+00 3.10 -2.027302016e+00 3.12 -1.978735510e+00 3.14 -1.930551282e+00 3.16 -1.882745293e+00 3.18 -1.835323495e+00 3.20 -1.788301201e+00 3.22 -1.741694785e+00 3.24 -1.695521989e+00 3.26 -1.649802590e+00 3.28 -1.604557279e+00 3.30 -1.559805726e+00 3.32 -1.515566880e+00 3.34 -1.471859448e+00 3.36 -1.428700581e+00 3.38 -1.386104730e+00 3.40 -1.344083408e+00 3.42 -1.302647220e+00 3.44 -1.261806965e+00 3.46 -1.221573780e+00 3.48 -1.181959219e+00 3.50 -1.142975308e+00 3.52 -1.104634564e+00 3.54 -1.066949988e+00 3.56 -1.029935023e+00 3.58 -9.936034983e-01 3.60 -9.579695368e-01 3.62 -9.230474581e-01 3.64 -8.888516556e-01 3.66 -8.553964605e-01 3.68 -8.226959973e-01 3.70 -7.907640329e-01 3.72 -7.596138108e-01 3.74 -7.292578985e-01 3.76 -6.997080139e-01 3.78 -6.709748770e-01 3.80 -6.430680352e-01 3.82 -6.159957350e-01 3.84 -5.897647593e-01 3.86 -5.643802930e-01 3.88 -5.398458338e-01 3.90 -5.161630263e-01 3.92 -4.933315989e-01 3.94 -4.713493086e-01 3.96 -4.502118173e-01 3.98 -4.299126563e-01 4.00 -4.104432485e-01 4.02 -3.917928696e-01 4.04 -3.739486101e-01 4.06 -3.568954178e-01 4.08 -3.406162073e-01 4.10 -3.250918955e-01 4.12 -3.103015381e-01 4.14 -2.962222694e-01 4.16 -2.828295177e-01 4.18 -2.700972827e-01 4.20 -2.579981176e-01 4.22 -2.465037289e-01 4.24 -2.355845052e-01 4.26 -2.252105594e-01 4.28 -2.153510017e-01 4.30 -2.059750491e-01 4.32 -1.970519579e-01 4.34 -1.885512083e-01 4.36 -1.804437133e-01 4.38 -1.727017233e-01 4.40 -1.652978671e-01 4.42 -1.582066087e-01 4.44 -1.514036561e-01 4.46 -1.448693152e-01 4.48 -1.385890516e-01 4.50 -1.325533232e-01 4.52 -1.267538576e-01 4.54 -1.211655825e-01 4.56 -1.157652759e-01 4.58 -1.105311389e-01 4.60 -1.054224610e-01 4.62 -1.004714004e-01 4.64 -9.572368233e-02 4.66 -9.121410051e-02 4.68 -8.696854619e-02 4.70 -8.299348061e-02 4.72 -7.921102061e-02 4.74 -7.553518090e-02 4.76 -7.189590964e-02 4.78 -6.823663577e-02 4.80 -6.451226353e-02 4.82 -6.070871982e-02 4.84 -5.685877175e-02 4.86 -5.297920392e-02 4.88 -4.908663859e-02 4.90 -4.519851909e-02 4.92 -4.133361535e-02 4.94 -3.751247508e-02 4.96 -3.375776538e-02 4.98 -3.003821437e-02 5.00 -2.635463593e-02 5.02 -2.278342296e-02 5.04 -1.939127584e-02 5.06 -1.623393616e-02 5.08 -1.335486098e-02 5.10 -1.078412789e-02 5.12 -8.537900685e-03 5.14 -6.618699839e-03 5.16 -5.016571957e-03 5.18 -3.711075497e-03 5.20 -2.673852007e-03 5.22 -1.871471534e-03 5.24 -1.268209025e-03 5.26 -8.284779822e-04 5.28 -5.187535414e-04 5.30 -3.089195541e-04 5.32 -1.730589135e-04 5.34 -8.976228363e-05 5.36 -4.205835735e-05 5.38 -1.707456760e-05 5.40 -5.528187837e-06 5.42 -1.130537090e-06 5.44 3.334151398e-08 5.46 1.070224218e-07 5.48 2.173440385e-08 5.50 1.545906147e-10 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