# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Sordelet-D-J-Kramer-M-J--Cu-Zr # implementation = 2007--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # composition = Cu2Zr # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 3.121148772e+04 1.12 2.715521664e+04 1.14 2.338073052e+04 1.16 1.986392460e+04 1.18 1.658312008e+04 1.20 1.351873899e+04 1.22 1.078608150e+04 1.24 8.616338681e+03 1.26 6.898227835e+03 1.28 5.534300661e+03 1.30 4.448964271e+03 1.32 3.583350311e+03 1.34 2.891441106e+03 1.36 2.337191506e+03 1.38 1.892300135e+03 1.40 1.534473128e+03 1.42 1.246127703e+03 1.44 1.013402852e+03 1.46 8.252467635e+02 1.48 6.728852729e+02 1.50 5.493319476e+02 1.52 4.489962562e+02 1.54 3.673889549e+02 1.56 3.008969115e+02 1.58 2.466497223e+02 1.60 2.023215890e+02 1.62 1.660233320e+02 1.64 1.362560953e+02 1.66 1.118136001e+02 1.68 9.172380551e+01 1.70 7.531302284e+01 1.72 6.194534647e+01 1.74 5.104868241e+01 1.76 4.214950594e+01 1.78 3.485948685e+01 1.80 2.886327125e+01 1.82 2.389606030e+01 1.84 1.975308847e+01 1.86 1.629287429e+01 1.88 1.340265201e+01 1.90 1.098779978e+01 1.92 8.968175526e+00 1.94 7.276546093e+00 1.96 5.857071517e+00 1.98 4.663604379e+00 2.00 3.657727843e+00 2.02 2.806471547e+00 2.04 2.080539486e+00 2.06 1.454386429e+00 2.08 9.060736964e-01 2.10 4.170121022e-01 2.12 -2.799914142e-02 2.14 -4.398731887e-01 2.16 -8.252516257e-01 2.18 -1.186211297e+00 2.20 -1.519126246e+00 2.22 -1.817041220e+00 2.24 -2.075974732e+00 2.26 -2.296050343e+00 2.28 -2.479661200e+00 2.30 -2.630959783e+00 2.32 -2.755989336e+00 2.34 -2.860941786e+00 2.36 -2.951305778e+00 2.38 -3.031947070e+00 2.40 -3.106848973e+00 2.42 -3.178929160e+00 2.44 -3.250193112e+00 2.46 -3.321761166e+00 2.48 -3.393740985e+00 2.50 -3.465231911e+00 2.52 -3.534577732e+00 2.54 -3.599889183e+00 2.56 -3.659611326e+00 2.58 -3.712276058e+00 2.60 -3.756307145e+00 2.62 -3.790164350e+00 2.64 -3.812557897e+00 2.66 -3.823093276e+00 2.68 -3.822722845e+00 2.70 -3.811397004e+00 2.72 -3.789280338e+00 2.74 -3.757322127e+00 2.76 -3.717056989e+00 2.78 -3.670803737e+00 2.80 -3.621421108e+00 2.82 -3.571912436e+00 2.84 -3.524815262e+00 2.86 -3.481512177e+00 2.88 -3.441688860e+00 2.90 -3.403259034e+00 2.92 -3.364008378e+00 2.94 -3.322295247e+00 2.96 -3.276899115e+00 2.98 -3.227054557e+00 3.00 -3.172529337e+00 3.02 -3.113610674e+00 3.04 -3.051129347e+00 3.06 -2.986263036e+00 3.08 -2.920239373e+00 3.10 -2.854234072e+00 3.12 -2.789310262e+00 3.14 -2.726376018e+00 3.16 -2.666157220e+00 3.18 -2.609182883e+00 3.20 -2.555782242e+00 3.22 -2.506091672e+00 3.24 -2.460069068e+00 3.26 -2.417513944e+00 3.28 -2.378091826e+00 3.30 -2.341361349e+00 3.32 -2.306803259e+00 3.34 -2.273850482e+00 3.36 -2.241917412e+00 3.38 -2.210427393e+00 3.40 -2.178838014e+00 3.42 -2.146663491e+00 3.44 -2.113493784e+00 3.46 -2.079006262e+00 3.48 -2.042965477e+00 3.50 -2.005224494e+00 3.52 -1.965724910e+00 3.54 -1.924493122e+00 3.56 -1.881632955e+00 3.58 -1.837315314e+00 3.60 -1.791765373e+00 3.62 -1.745248173e+00 3.64 -1.698053474e+00 3.66 -1.650480933e+00 3.68 -1.602826825e+00 3.70 -1.555378512e+00 3.72 -1.508428647e+00 3.74 -1.462270889e+00 3.76 -1.417181030e+00 3.78 -1.373399382e+00 3.80 -1.331115744e+00 3.82 -1.290457698e+00 3.84 -1.251483284e+00 3.86 -1.214178993e+00 3.88 -1.178464108e+00 3.90 -1.144202615e+00 3.92 -1.111223840e+00 3.94 -1.079352945e+00 3.96 -1.048452844e+00 3.98 -1.018478201e+00 4.00 -9.894960312e-01 4.02 -9.616058338e-01 4.04 -9.348859341e-01 4.06 -9.093718725e-01 4.08 -8.850596041e-01 4.10 -8.619101089e-01 4.12 -8.398531752e-01 4.14 -8.187902290e-01 4.16 -7.985963427e-01 4.18 -7.791254042e-01 4.20 -7.602386528e-01 4.22 -7.418225218e-01 4.24 -7.237864607e-01 4.26 -7.060599061e-01 4.28 -6.885895922e-01 4.30 -6.713371430e-01 4.32 -6.542769541e-01 4.34 -6.373943458e-01 4.36 -6.206839167e-01 4.38 -6.041481162e-01 4.40 -5.877960447e-01 4.42 -5.716423764e-01 4.44 -5.557054815e-01 4.46 -5.400054233e-01 4.48 -5.245631670e-01 4.50 -5.093999605e-01 4.52 -4.945360137e-01 4.54 -4.799907903e-01 4.56 -4.657817077e-01 4.58 -4.519240002e-01 4.60 -4.384305613e-01 4.62 -4.253108422e-01 4.64 -4.125715081e-01 4.66 -4.002157018e-01 4.68 -3.882418928e-01 4.70 -3.766483540e-01 4.72 -3.654251692e-01 4.74 -3.545647198e-01 4.76 -3.440559516e-01 4.78 -3.338784603e-01 4.80 -3.240200374e-01 4.82 -3.144662903e-01 4.84 -3.051795570e-01 4.86 -2.961461398e-01 4.88 -2.873557013e-01 4.90 -2.787678824e-01 4.92 -2.701775740e-01 4.94 -2.617085369e-01 4.96 -2.535007272e-01 4.98 -2.456454282e-01 5.00 -2.382057430e-01 5.02 -2.313432853e-01 5.04 -2.247348611e-01 5.06 -2.179720580e-01 5.08 -2.107376636e-01 5.10 -2.027983032e-01 5.12 -1.942195319e-01 5.14 -1.851004673e-01 5.16 -1.755543873e-01 5.18 -1.657346108e-01 5.20 -1.556336709e-01 5.22 -1.452481337e-01 5.24 -1.346367910e-01 5.26 -1.239014372e-01 5.28 -1.131720364e-01 5.30 -1.025842559e-01 5.32 -9.229846314e-02 5.34 -8.261232950e-02 5.36 -7.375840436e-02 5.38 -6.589536393e-02 5.40 -5.912135300e-02 5.42 -5.348303785e-02 5.44 -4.898100457e-02 5.46 -4.557198684e-02 5.48 -4.316833187e-02 5.50 -4.163508137e-02 5.52 -4.078867611e-02 5.54 -4.043277458e-02 5.56 -4.039655834e-02 5.58 -4.053656471e-02 5.60 -4.073458250e-02 5.62 -4.089543160e-02 5.64 -4.094470227e-02 5.66 -4.082652345e-02 5.68 -4.050137878e-02 5.70 -3.994405527e-02 5.72 -3.914168467e-02 5.74 -3.809195314e-02 5.76 -3.680142406e-02 5.78 -3.528402350e-02 5.80 -3.355967016e-02 5.82 -3.165302535e-02 5.84 -2.959240703e-02 5.86 -2.740880089e-02 5.88 -2.513499901e-02 5.90 -2.280485172e-02 5.92 -2.045261596e-02 5.94 -1.811240155e-02 5.96 -1.581769420e-02 5.98 -1.360098156e-02 6.00 -1.149341498e-02