# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = Al2Cr # 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 nan 0.90 -2.483352288e+02 0.92 -2.311913688e+02 0.94 -2.152474012e+02 0.96 -2.002086201e+02 0.98 -1.863232133e+02 1.00 -1.737647015e+02 1.02 -1.624730092e+02 1.04 -1.522576782e+02 1.06 -1.429528155e+02 1.08 -1.344735594e+02 1.10 -1.266965189e+02 1.12 -1.194524800e+02 1.14 -1.126628761e+02 1.16 -1.063316547e+02 1.18 -1.005080797e+02 1.20 -9.526155597e+01 1.22 -9.057506002e+01 1.24 -8.631718508e+01 1.26 -8.241177373e+01 1.28 -7.881958558e+01 1.30 -7.550113006e+01 1.32 -7.239198360e+01 1.34 -6.939751726e+01 1.36 -6.645773899e+01 1.38 -6.354996305e+01 1.40 -6.065520490e+01 1.42 -5.774071135e+01 1.44 -5.476867674e+01 1.46 -5.168166727e+01 1.48 -4.844699508e+01 1.50 -4.511076145e+01 1.52 -4.175012776e+01 1.54 -3.843084745e+01 1.56 -3.520352594e+01 1.58 -3.210178309e+01 1.60 -2.913958340e+01 1.62 -2.630872940e+01 1.64 -2.361622384e+01 1.66 -2.107682583e+01 1.68 -1.869533282e+01 1.70 -1.647925989e+01 1.72 -1.443407783e+01 1.74 -1.255215323e+01 1.76 -1.082128770e+01 1.78 -9.218954805e+00 1.80 -7.716391814e+00 1.82 -6.286563820e+00 1.84 -4.918709433e+00 1.86 -3.631472347e+00 1.88 -2.504886779e+00 1.90 -1.672411794e+00 1.92 -1.088703879e+00 1.94 -7.076940399e-01 1.96 -4.904337529e-01 1.98 -4.033266185e-01 2.00 -4.161532282e-01 2.02 -5.014732005e-01 2.04 -6.336293671e-01 2.06 -7.891272622e-01 2.08 -9.486821497e-01 2.10 -1.109383954e+00 2.12 -1.283751001e+00 2.14 -1.472228150e+00 2.16 -1.665483488e+00 2.18 -1.856143679e+00 2.20 -2.037885629e+00 2.22 -2.206277419e+00 2.24 -2.360933680e+00 2.26 -2.502626356e+00 2.28 -2.632322735e+00 2.30 -2.751021565e+00 2.32 -2.859279423e+00 2.34 -2.957260106e+00 2.36 -3.045020767e+00 2.38 -3.122707429e+00 2.40 -3.190446400e+00 2.42 -3.248388661e+00 2.44 -3.297308369e+00 2.46 -3.338123767e+00 2.48 -3.371687524e+00 2.50 -3.398865934e+00 2.52 -3.419957293e+00 2.54 -3.434908777e+00 2.56 -3.443736760e+00 2.58 -3.446549398e+00 2.60 -3.443620915e+00 2.62 -3.435272662e+00 2.64 -3.421828551e+00 2.66 -3.403717182e+00 2.68 -3.381333164e+00 2.70 -3.355041612e+00 2.72 -3.325201349e+00 2.74 -3.292172298e+00 2.76 -3.256294667e+00 2.78 -3.217991497e+00 2.80 -3.177683090e+00 2.82 -3.135688818e+00 2.84 -3.092188485e+00 2.86 -3.047196595e+00 2.88 -3.000562200e+00 2.90 -2.952169629e+00 2.92 -2.902148307e+00 2.94 -2.850707078e+00 2.96 -2.798089884e+00 2.98 -2.744609090e+00 3.00 -2.690640322e+00 3.02 -2.636604458e+00 3.04 -2.582929636e+00 3.06 -2.529941068e+00 3.08 -2.477835212e+00 3.10 -2.426707203e+00 3.12 -2.376647566e+00 3.14 -2.327740494e+00 3.16 -2.279972670e+00 3.18 -2.233310893e+00 3.20 -2.187731631e+00 3.22 -2.143083474e+00 3.24 -2.099098284e+00 3.26 -2.055462577e+00 3.28 -2.011825151e+00 3.30 -1.967801007e+00 3.32 -1.922989197e+00 3.34 -1.877003430e+00 3.36 -1.829509434e+00 3.38 -1.780256644e+00 3.40 -1.729109370e+00 3.42 -1.676070878e+00 3.44 -1.621227982e+00 3.46 -1.564715000e+00 3.48 -1.506687162e+00 3.50 -1.447303100e+00 3.52 -1.386721518e+00 3.54 -1.325136754e+00 3.56 -1.262787266e+00 3.58 -1.199943629e+00 3.60 -1.136900285e+00 3.62 -1.073968260e+00 3.64 -1.011467420e+00 3.66 -9.497138260e-01 3.68 -8.890274211e-01 3.70 -8.297275588e-01 3.72 -7.720450051e-01 3.74 -7.161127108e-01 3.76 -6.620367610e-01 3.78 -6.099002970e-01 3.80 -5.599016840e-01 3.82 -5.148886830e-01 3.84 -4.785492506e-01 3.86 -4.525631891e-01 3.88 -4.371290655e-01 3.90 -4.314065841e-01 3.92 -4.338859027e-01 3.94 -4.426867174e-01 3.96 -4.557873786e-01 3.98 -4.711961842e-01 4.00 -4.870727417e-01 4.02 -5.018088627e-01 4.04 -5.140761197e-01 4.06 -5.228463095e-01 4.08 -5.274045668e-01 4.10 -5.273442078e-01 4.12 -5.225175396e-01 4.14 -5.130009747e-01 4.16 -4.990561701e-01 4.18 -4.810900344e-01 4.20 -4.596203900e-01 4.22 -4.352602592e-01 4.24 -4.086636871e-01 4.26 -3.798500674e-01 4.28 -3.478306337e-01 4.30 -3.121413924e-01 4.32 -2.728835681e-01 4.34 -2.305576103e-01 4.36 -1.857453650e-01 4.38 -1.390454848e-01 4.40 -9.120308501e-02 4.42 -4.304749779e-02 4.44 4.563609239e-03 4.46 5.078813209e-02 4.48 9.483332838e-02 4.50 1.359810279e-01 4.52 1.736091420e-01 4.54 2.072203453e-01 4.56 2.364253179e-01 4.58 2.609643151e-01 4.60 2.807155279e-01 4.62 2.956937330e-01 4.64 3.060434711e-01 4.66 3.120257089e-01 4.68 3.139988955e-01 4.70 3.123935413e-01 4.72 3.076805575e-01 4.74 3.003473055e-01 4.76 2.908755370e-01 4.78 2.797303824e-01 4.80 2.673482756e-01 4.82 2.541208078e-01 4.84 2.403918445e-01 4.86 2.264576921e-01 4.88 2.125687395e-01 4.90 1.989322201e-01 4.92 1.857152386e-01 4.94 1.730478955e-01 4.96 1.610267256e-01 4.98 1.497182572e-01 5.00 1.391626908e-01 5.02 1.293636131e-01 5.04 1.202578011e-01 5.06 1.117685837e-01 5.08 1.038243690e-01 5.10 9.636160310e-02 5.12 8.932456115e-02 5.14 8.266489702e-02 5.16 7.634139641e-02 5.18 7.031971793e-02 5.20 6.457201679e-02 5.22 5.907711391e-02 5.24 5.382041916e-02 5.26 4.879204512e-02 5.28 4.398644622e-02 5.30 3.940250923e-02 5.32 3.504312636e-02 5.34 3.091489032e-02 5.36 2.702737817e-02 5.38 2.339229273e-02 5.40 2.002224594e-02 5.42 1.692939402e-02 5.44 1.412400733e-02 5.46 1.161318320e-02 5.48 9.399887374e-03 5.50 7.482456347e-03 5.52 5.854715837e-03 5.54 4.502160637e-03 5.56 3.397409463e-03 5.58 2.510454494e-03 5.60 1.811085515e-03 5.62 1.270367851e-03 5.64 8.613660604e-04 5.66 5.597674532e-04 5.68 3.442355438e-04 5.70 1.963667383e-04 5.72 1.004616529e-04 5.74 4.331255673e-05 5.76 1.378081385e-05 5.78 2.186440746e-06 5.80 6.353370518e-09 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