# 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--ipr3 # 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 2024-11-27 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 3.723725907e+02 1.04 3.382358123e+02 1.06 3.075223241e+02 1.08 2.798972723e+02 1.10 2.550562395e+02 1.12 2.327238633e+02 1.14 2.126518506e+02 1.16 1.946174106e+02 1.18 1.784217279e+02 1.20 1.638798323e+02 1.22 1.508106193e+02 1.24 1.390444374e+02 1.26 1.284341808e+02 1.28 1.188536112e+02 1.30 1.101908104e+02 1.32 1.023451833e+02 1.34 9.522815777e+01 1.36 8.870338016e+01 1.38 8.187958567e+01 1.40 7.484573578e+01 1.42 6.796777079e+01 1.44 6.150668040e+01 1.46 5.558897057e+01 1.48 5.017818423e+01 1.50 4.522947925e+01 1.52 4.070428779e+01 1.54 3.656802553e+01 1.56 3.278803266e+01 1.58 2.933353211e+01 1.60 2.617646718e+01 1.62 2.329185441e+01 1.64 2.065758589e+01 1.66 1.825366593e+01 1.68 1.606195264e+01 1.70 1.406619297e+01 1.72 1.225180714e+01 1.74 1.060524336e+01 1.76 9.113231839e+00 1.78 7.762500280e+00 1.80 6.540097627e+00 1.82 5.433878231e+00 1.84 4.432987397e+00 1.86 3.528135880e+00 1.88 2.711133156e+00 1.90 1.974424510e+00 1.92 1.311036408e+00 1.94 7.145572778e-01 1.96 1.791092558e-01 1.98 -3.006924900e-01 2.00 -7.298075566e-01 2.02 -1.112850062e+00 2.04 -1.454041456e+00 2.06 -1.757162870e+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 -3.431095484e+00 2.56 -3.390329009e+00 2.58 -3.346957968e+00 2.60 -3.301654061e+00 2.62 -3.254997256e+00 2.64 -3.207412144e+00 2.66 -3.159125106e+00 2.68 -3.110187506e+00 2.70 -3.060561865e+00 2.72 -3.010180455e+00 2.74 -2.959004299e+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 -2.482599317e+00 2.94 -2.430393211e+00 2.96 -2.378572592e+00 2.98 -2.327153947e+00 3.00 -2.276146767e+00 3.02 -2.225555132e+00 3.04 -2.175379071e+00 3.06 -2.125615553e+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 -1.788301202e+00 3.22 -1.741694786e+00 3.24 -1.695521989e+00 3.26 -1.649802591e+00 3.28 -1.604557279e+00 3.30 -1.559805727e+00 3.32 -1.515566881e+00 3.34 -1.471859448e+00 3.36 -1.428700581e+00 3.38 -1.386104731e+00 3.40 -1.344083408e+00 3.42 -1.302647220e+00 3.44 -1.261806966e+00 3.46 -1.221573781e+00 3.48 -1.181959220e+00 3.50 -1.142975309e+00 3.52 -1.104634565e+00 3.54 -1.066949989e+00 3.56 -1.029935024e+00 3.58 -9.936034989e-01 3.60 -9.579695378e-01 3.62 -9.230474591e-01 3.64 -8.888516561e-01 3.66 -8.553964618e-01 3.68 -8.226959982e-01 3.70 -7.907640341e-01 3.72 -7.596138123e-01 3.74 -7.292578998e-01 3.76 -6.997080158e-01 3.78 -6.709748794e-01 3.80 -6.430680367e-01 3.82 -6.159957399e-01 3.84 -5.897647596e-01 3.86 -5.643802985e-01 3.88 -5.398458403e-01 3.90 -5.161630263e-01 3.92 -4.933316081e-01 3.94 -4.713493217e-01 3.96 -4.502118178e-01 3.98 -4.299126605e-01 4.00 -4.104432742e-01 4.02 -3.917928972e-01 4.04 -3.739486079e-01 4.06 -3.568954130e-01 4.08 -3.406162530e-01 4.10 -3.250919877e-01 4.12 -3.103015743e-01 4.14 -2.962222440e-01 4.16 -2.828294876e-01 4.18 -2.700974612e-01 4.20 -2.579984862e-01 4.22 -2.465037077e-01 4.24 -2.355839768e-01 4.26 -2.252103642e-01 4.28 -2.153517580e-01 4.30 -2.059766142e-01 4.32 -1.970544160e-01 4.34 -1.885534385e-01 4.36 -1.804425952e-01 4.38 -1.726923431e-01 4.40 -1.652824198e-01 4.42 -1.581948472e-01 4.44 -1.514088945e-01 4.46 -1.448952605e-01 4.48 -1.386283775e-01 4.50 -1.325894963e-01 4.52 -1.267693469e-01 4.54 -1.211571701e-01 4.56 -1.157423587e-01 4.58 -1.105139266e-01 4.60 -1.054447759e-01 4.62 -1.005431276e-01 4.64 -9.582615085e-02 4.66 -9.130620095e-02 4.68 -8.699140664e-02 4.70 -8.286618627e-02 4.72 -7.888882569e-02 4.74 -7.502484443e-02 4.76 -7.124598408e-02 4.78 -6.752937735e-02 4.80 -6.385688623e-02 4.82 -6.023745212e-02 4.84 -5.668067973e-02 4.86 -5.315033367e-02 4.88 -4.961807114e-02 4.90 -4.606374608e-02 4.92 -4.247518821e-02 4.94 -3.884823047e-02 4.96 -3.518690383e-02 4.98 -3.146542992e-02 5.00 -2.771563485e-02 5.02 -2.403414457e-02 5.04 -2.050494532e-02 5.06 -1.719810408e-02 5.08 -1.416842637e-02 5.10 -1.145441140e-02 5.12 -9.077884249e-03 5.14 -7.044570869e-03 5.16 -5.345694914e-03 5.18 -3.960465802e-03 5.20 -2.859160907e-03 5.22 -2.006427120e-03 5.24 -1.364416222e-03 5.26 -8.954644972e-04 5.28 -5.641578726e-04 5.30 -3.387413887e-04 5.32 -1.919202680e-04 5.34 -1.011517487e-04 5.36 -4.854733485e-05 5.38 -2.050368653e-05 5.40 -7.166144060e-06 5.42 -1.808674041e-06 5.44 -1.923952317e-07 5.46 5.533525838e-08 5.48 1.637527322e-08 5.50 1.084724050e-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