# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = NTi2 # 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 3.541450296e+02 0.92 3.183918374e+02 0.94 2.858442288e+02 0.96 2.563755097e+02 0.98 2.298092926e+02 1.00 2.059408001e+02 1.02 1.845521528e+02 1.04 1.654231353e+02 1.06 1.483385673e+02 1.08 1.330931569e+02 1.10 1.194944950e+02 1.12 1.073646997e+02 1.14 9.654109337e+01 1.16 8.687620067e+01 1.18 7.823728555e+01 1.20 7.050558967e+01 1.22 6.357538811e+01 1.24 5.735295276e+01 1.26 5.175548202e+01 1.28 4.671004057e+01 1.30 4.215253998e+01 1.32 3.802677628e+01 1.34 3.428353698e+01 1.36 3.087978303e+01 1.38 2.777790560e+01 1.40 2.494505811e+01 1.42 2.235255933e+01 1.44 1.997536299e+01 1.46 1.779158966e+01 1.48 1.578211491e+01 1.50 1.393020832e+01 1.52 1.222121881e+01 1.54 1.064230028e+01 1.56 9.182173648e+00 1.58 7.830920607e+00 1.60 6.579805138e+00 1.62 5.421119377e+00 1.64 4.348050526e+00 1.66 3.354565879e+00 1.68 2.435313197e+00 1.70 1.585497545e+00 1.72 8.006958660e-01 1.74 7.677950976e-02 1.76 -5.901109333e-01 1.78 -1.203586912e+00 1.80 -1.767030553e+00 1.82 -2.283611097e+00 1.84 -2.756299480e+00 1.86 -3.187881350e+00 1.88 -3.580968799e+00 1.90 -3.938010990e+00 1.92 -4.261303870e+00 1.94 -4.552999113e+00 1.96 -4.815112410e+00 1.98 -5.049533253e+00 2.00 -5.258043553e+00 2.02 -5.442329733e+00 2.04 -5.603987329e+00 2.06 -5.744525125e+00 2.08 -5.865369161e+00 2.10 -5.967866618e+00 2.12 -6.053289557e+00 2.14 -6.122838531e+00 2.16 -6.177646058e+00 2.18 -6.218779964e+00 2.20 -6.247246594e+00 2.22 -6.263993894e+00 2.24 -6.269914360e+00 2.26 -6.265847869e+00 2.28 -6.252584388e+00 2.30 -6.230866559e+00 2.32 -6.201392174e+00 2.34 -6.164816536e+00 2.36 -6.121754711e+00 2.38 -6.072783680e+00 2.40 -6.018444380e+00 2.42 -5.959243663e+00 2.44 -5.895656147e+00 2.46 -5.828125983e+00 2.48 -5.757068538e+00 2.50 -5.682871989e+00 2.52 -5.605898839e+00 2.54 -5.526487366e+00 2.56 -5.444952986e+00 2.58 -5.361589550e+00 2.60 -5.276670581e+00 2.62 -5.190450441e+00 2.64 -5.103165437e+00 2.66 -5.015034872e+00 2.68 -4.926262042e+00 2.70 -4.837035176e+00 2.72 -4.747528331e+00 2.74 -4.657902234e+00 2.76 -4.568305082e+00 2.78 -4.478873300e+00 2.80 -4.389732255e+00 2.82 -4.300996936e+00 2.84 -4.212772588e+00 2.86 -4.125155321e+00 2.88 -4.038232680e+00 2.90 -3.952084185e+00 2.92 -3.866781842e+00 2.94 -3.782390621e+00 2.96 -3.698968913e+00 2.98 -3.616568960e+00 3.00 -3.535237257e+00 3.02 -3.455015902e+00 3.04 -3.375953241e+00 3.06 -3.298085770e+00 3.08 -3.221390422e+00 3.10 -3.145921572e+00 3.12 -3.071699183e+00 3.14 -2.998739075e+00 3.16 -2.927053826e+00 3.18 -2.856653012e+00 3.20 -2.787543426e+00 3.22 -2.719729291e+00 3.24 -2.653212455e+00 3.26 -2.587992576e+00 3.28 -2.524067296e+00 3.30 -2.461432406e+00 3.32 -2.400081999e+00 3.34 -2.340008610e+00 3.36 -2.281203358e+00 3.38 -2.223656064e+00 3.40 -2.167355377e+00 3.42 -2.112288882e+00 3.44 -2.058443202e+00 3.46 -2.005804097e+00 3.48 -1.954356555e+00 3.50 -1.904084877e+00 3.52 -1.854972755e+00 3.54 -1.807003347e+00 3.56 -1.760159343e+00 3.58 -1.714423034e+00 3.60 -1.669776368e+00 3.62 -1.626201006e+00 3.64 -1.583678375e+00 3.66 -1.542189714e+00 3.68 -1.501716119e+00 3.70 -1.462238585e+00 3.72 -1.423738041e+00 3.74 -1.386195388e+00 3.76 -1.349591531e+00 3.78 -1.313907407e+00 3.80 -1.279124013e+00 3.82 -1.245222430e+00 3.84 -1.212183850e+00 3.86 -1.179989591e+00 3.88 -1.148621120e+00 3.90 -1.118060068e+00 3.92 -1.088288247e+00 3.94 -1.059287664e+00 3.96 -1.031040534e+00 3.98 -1.003529288e+00 4.00 -9.767365893e-01 4.02 -9.506453350e-01 4.04 -9.252386691e-01 4.06 -9.004999875e-01 4.08 -8.764129433e-01 4.10 -8.529614527e-01 4.12 -8.301296980e-01 4.14 -8.079021320e-01 4.16 -7.862634799e-01 4.18 -7.651987414e-01 4.20 -7.446931924e-01 4.22 -7.247323851e-01 4.24 -7.053021492e-01 4.26 -6.860964879e-01 4.28 -6.601886477e-01 4.30 -5.784218147e-01 4.32 -2.070759476e-01 4.34 6.589164070e-02 4.36 7.139577252e-02 4.38 7.664266909e-02 4.40 8.164293466e-02 4.42 8.640684149e-02 4.44 9.094433879e-02 4.46 9.526506168e-02 4.48 9.937833996e-02 4.50 1.032932067e-01 4.52 1.070184067e-01 4.54 1.105624048e-01 4.56 1.139333942e-01 4.58 1.171393042e-01 4.60 1.201878082e-01 4.62 1.230863311e-01 4.64 1.258420570e-01 4.66 1.284619366e-01 4.68 1.309526937e-01 4.70 1.333208327e-01 4.72 1.355726450e-01 4.74 1.377142157e-01 4.76 1.397514297e-01 4.78 1.416899777e-01 4.80 1.435353626e-01 4.82 1.452929046e-01 4.84 1.469677470e-01 4.86 1.485648615e-01 4.88 1.500890528e-01 4.90 1.515449639e-01 4.92 1.513955138e-01 4.94 1.304132082e-01 4.96 5.000925636e-02 4.98 -6.254357972e-02 5.00 -2.907158200e-22 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