# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = Cu2Mn # 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 1.088660828e+03 0.92 9.992890676e+02 0.94 9.154649038e+02 0.96 8.376363062e+02 0.98 7.620126372e+02 1.00 6.868098740e+02 1.02 6.145064267e+02 1.04 5.466620037e+02 1.06 4.841425873e+02 1.08 4.273153322e+02 1.10 3.762033839e+02 1.12 3.306043247e+02 1.14 2.901779806e+02 1.16 2.545095239e+02 1.18 2.231533046e+02 1.20 1.956621691e+02 1.22 1.716060929e+02 1.24 1.505831730e+02 1.26 1.322253078e+02 1.28 1.162002845e+02 1.30 1.022114696e+02 1.32 8.999610512e+01 1.34 7.932292983e+01 1.36 6.998933963e+01 1.38 6.181842987e+01 1.40 5.465618470e+01 1.42 4.836883448e+01 1.44 4.284041637e+01 1.46 3.797056109e+01 1.48 3.367250525e+01 1.50 2.987132259e+01 1.52 2.650236157e+01 1.54 2.350985927e+01 1.56 2.084573957e+01 1.58 1.846858262e+01 1.60 1.634270088e+01 1.62 1.443734829e+01 1.64 1.272603698e+01 1.66 1.118593900e+01 1.68 9.797369459e+00 1.70 8.543340435e+00 1.72 7.409176472e+00 1.74 6.382183724e+00 1.76 5.451369521e+00 1.78 4.607239645e+00 1.80 3.841549302e+00 1.82 3.147039012e+00 1.84 2.517261500e+00 1.86 1.946466871e+00 1.88 1.429492517e+00 1.90 9.616905279e-01 1.92 5.388661907e-01 1.94 1.572226727e-01 1.96 -1.867109836e-01 1.98 -4.961367175e-01 2.00 -7.740072168e-01 2.02 -1.023041817e+00 2.04 -1.245741938e+00 2.06 -1.444406046e+00 2.08 -1.621144023e+00 2.10 -1.777890836e+00 2.12 -1.916419555e+00 2.14 -2.038353635e+00 2.16 -2.145178460e+00 2.18 -2.238252300e+00 2.20 -2.318816347e+00 2.22 -2.388004314e+00 2.24 -2.446857024e+00 2.26 -2.496337270e+00 2.28 -2.537323198e+00 2.30 -2.570613644e+00 2.32 -2.596935344e+00 2.34 -2.616949613e+00 2.36 -2.631258489e+00 2.38 -2.640410352e+00 2.40 -2.644905061e+00 2.42 -2.645182157e+00 2.44 -2.641573914e+00 2.46 -2.634391916e+00 2.48 -2.625191924e+00 2.50 -2.615528144e+00 2.52 -2.598916388e+00 2.54 -2.579753717e+00 2.56 -2.558261775e+00 2.58 -2.534649583e+00 2.60 -2.509114043e+00 2.62 -2.481840433e+00 2.64 -2.453002845e+00 2.66 -2.422764542e+00 2.68 -2.391278225e+00 2.70 -2.358686211e+00 2.72 -2.325120559e+00 2.74 -2.290703201e+00 2.76 -2.255546131e+00 2.78 -2.219751728e+00 2.80 -2.183413250e+00 2.82 -2.146615520e+00 2.84 -2.109435800e+00 2.86 -2.071944785e+00 2.88 -2.034207657e+00 2.90 -1.996285111e+00 2.92 -1.958234255e+00 2.94 -1.920109341e+00 2.96 -1.881962278e+00 2.98 -1.843842931e+00 3.00 -1.805799235e+00 3.02 -1.767911762e+00 3.04 -1.730676761e+00 3.06 -1.694294988e+00 3.08 -1.657108681e+00 3.10 -1.620175680e+00 3.12 -1.583551203e+00 3.14 -1.547266825e+00 3.16 -1.511351512e+00 3.18 -1.475831699e+00 3.20 -1.440731380e+00 3.22 -1.406072224e+00 3.24 -1.371873692e+00 3.26 -1.338153162e+00 3.28 -1.304926047e+00 3.30 -1.272205909e+00 3.32 -1.240004568e+00 3.34 -1.208332211e+00 3.36 -1.177197490e+00 3.38 -1.146607618e+00 3.40 -1.116568464e+00 3.42 -1.087084635e+00 3.44 -1.058159564e+00 3.46 -1.029795586e+00 3.48 -1.001994017e+00 3.50 -9.747552202e-01 3.52 -9.480786779e-01 3.54 -9.219630554e-01 3.56 -8.964062616e-01 3.58 -8.714055078e-01 3.60 -8.469573621e-01 3.62 -8.230578019e-01 3.64 -7.997022634e-01 3.66 -7.768856876e-01 3.68 -7.546025652e-01 3.70 -7.328469775e-01 3.72 -7.116126360e-01 3.74 -6.908929195e-01 3.76 -6.706809084e-01 3.78 -6.509694181e-01 3.80 -6.317510294e-01 3.82 -6.130181176e-01 3.84 -5.947628794e-01 3.86 -5.769773589e-01 3.88 -5.596534706e-01 3.90 -5.427830223e-01 3.92 -5.263577356e-01 3.94 -5.103692654e-01 3.96 -4.948092180e-01 3.98 -4.796691675e-01 4.00 -4.649406721e-01 4.02 -4.506152879e-01 4.04 -4.366845829e-01 4.06 -4.231401488e-01 4.08 -4.099736128e-01 4.10 -3.971766478e-01 4.12 -3.847409826e-01 4.14 -3.726584100e-01 4.16 -3.609207952e-01 4.18 -3.495200835e-01 4.20 -3.384483062e-01 4.22 -3.276975873e-01 4.24 -3.172601486e-01 4.26 -3.069548257e-01 4.28 -2.932806515e-01 4.30 -2.661591608e-01 4.32 -2.243225755e-01 4.34 -1.864415506e-01 4.36 -1.802335593e-01 4.38 -1.742229714e-01 4.40 -1.684039578e-01 4.42 -1.627708373e-01 4.44 -1.573180740e-01 4.46 -1.520402755e-01 4.48 -1.469321901e-01 4.50 -1.419887046e-01 4.52 -1.372048420e-01 4.54 -1.325757588e-01 4.56 -1.280967423e-01 4.58 -1.237632084e-01 4.60 -1.195706986e-01 4.62 -1.155148778e-01 4.64 -1.115915312e-01 4.66 -1.077965622e-01 4.68 -1.041259894e-01 4.70 -1.005759441e-01 4.72 -9.714266775e-02 4.74 -9.382250949e-02 4.76 -9.061192335e-02 4.78 -8.750746591e-02 4.80 -8.450579375e-02 4.82 -8.160366098e-02 4.84 -7.879791684e-02 4.86 -7.608550325e-02 4.88 -7.346345252e-02 4.90 -7.092888497e-02 4.92 -6.829617692e-02 4.94 -6.331021229e-02 4.96 -5.059188705e-02 4.98 -2.527224301e-02 5.00 -1.458854342e-24 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