# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Liu-Z-Li-B-Guo-Y-et-al--Mo-Re # implementation = 2025--Liu-Z--Mo-Re--LAMMPS--ipr1 # composition = Mo2Re # 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 2025-12-17 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 4.531563060e+03 0.82 3.986152518e+03 0.84 3.512935890e+03 0.86 3.101424321e+03 0.88 2.744468307e+03 0.90 2.434581776e+03 0.92 2.165163429e+03 0.94 1.930466465e+03 0.96 1.725522107e+03 0.98 1.545706400e+03 1.00 1.387539772e+03 1.02 1.248485003e+03 1.04 1.124991584e+03 1.06 1.016024505e+03 1.08 9.193581802e+02 1.10 8.330548224e+02 1.12 7.557432495e+02 1.14 6.863702417e+02 1.16 6.238177947e+02 1.18 5.674474404e+02 1.20 5.165478682e+02 1.22 4.705844219e+02 1.24 4.295518950e+02 1.26 3.923832665e+02 1.28 3.585766571e+02 1.30 3.280074094e+02 1.32 3.003556919e+02 1.34 2.753124768e+02 1.36 2.525327741e+02 1.38 2.317754233e+02 1.40 2.128038562e+02 1.42 1.954006711e+02 1.44 1.793682376e+02 1.46 1.645242419e+02 1.48 1.507746570e+02 1.50 1.378900988e+02 1.52 1.258738912e+02 1.54 1.146602688e+02 1.56 1.041932565e+02 1.58 9.442478947e+01 1.60 8.531356416e+01 1.62 7.682077816e+01 1.64 6.890774560e+01 1.66 6.153942992e+01 1.68 5.472486336e+01 1.70 4.834362315e+01 1.72 4.243094953e+01 1.74 3.713418553e+01 1.76 3.253464326e+01 1.78 2.822589576e+01 1.80 2.422892758e+01 1.82 2.059340438e+01 1.84 1.732985889e+01 1.86 1.442073342e+01 1.88 1.183207592e+01 1.90 9.531704665e+00 1.92 7.490646693e+00 1.94 5.683055925e+00 1.96 4.084547468e+00 1.98 2.671143623e+00 2.00 1.447675979e+00 2.02 5.858967875e-01 2.04 -4.967077250e-02 2.06 -6.144088838e-01 2.08 -1.124726455e+00 2.10 -1.591088279e+00 2.12 -2.019250399e+00 2.14 -2.413939338e+00 2.16 -2.779267896e+00 2.18 -3.118685616e+00 2.20 -3.435019133e+00 2.22 -3.729043134e+00 2.24 -3.999393351e+00 2.26 -4.247003422e+00 2.28 -4.472269483e+00 2.30 -4.675042679e+00 2.32 -4.854730667e+00 2.34 -5.010786261e+00 2.36 -5.144008724e+00 2.38 -5.257175043e+00 2.40 -5.353101540e+00 2.42 -5.434509827e+00 2.44 -5.504026728e+00 2.46 -5.564276440e+00 2.48 -5.617411007e+00 2.50 -5.665473688e+00 2.52 -5.710439987e+00 2.54 -5.752622245e+00 2.56 -5.791573508e+00 2.58 -5.826841115e+00 2.60 -5.857969472e+00 2.62 -5.849324273e+00 2.64 -5.878562970e+00 2.66 -5.899902051e+00 2.68 -5.912787897e+00 2.70 -5.916682620e+00 2.72 -5.911137335e+00 2.74 -5.896264988e+00 2.76 -5.872421696e+00 2.78 -5.839955795e+00 2.80 -5.799525366e+00 2.82 -5.752323625e+00 2.84 -5.699529145e+00 2.86 -5.642285885e+00 2.88 -5.581656994e+00 2.90 -5.518355008e+00 2.92 -5.452939890e+00 2.94 -5.385954249e+00 2.96 -5.317800910e+00 2.98 -5.248447710e+00 3.00 -5.177755939e+00 3.02 -5.105544027e+00 3.04 -5.031621735e+00 3.06 -4.955864399e+00 3.08 -4.878286372e+00 3.10 -4.799024098e+00 3.12 -4.718247673e+00 3.14 -4.636123040e+00 3.16 -4.552812096e+00 3.18 -4.468472827e+00 3.20 -4.383259436e+00 3.22 -4.297322463e+00 3.24 -4.210808906e+00 3.26 -4.123862333e+00 3.28 -4.036622992e+00 3.30 -3.949227921e+00 3.32 -3.861811046e+00 3.34 -3.774503281e+00 3.36 -3.687432625e+00 3.38 -3.600724253e+00 3.40 -3.514500608e+00 3.42 -3.428881482e+00 3.44 -3.343984102e+00 3.46 -3.259923212e+00 3.48 -3.176811146e+00 3.50 -3.094757907e+00 3.52 -3.013871237e+00 3.54 -2.934256686e+00 3.56 -2.856017679e+00 3.58 -2.779255582e+00 3.60 -2.704069760e+00 3.62 -2.630557639e+00 3.64 -2.558792113e+00 3.66 -2.488750281e+00 3.68 -2.420385368e+00 3.70 -2.353651868e+00 3.72 -2.288505503e+00 3.74 -2.224903185e+00 3.76 -2.162802981e+00 3.78 -2.102164070e+00 3.80 -2.042946698e+00 3.82 -1.985112137e+00 3.84 -1.928622633e+00 3.86 -1.873441351e+00 3.88 -1.819532323e+00 3.90 -1.766860374e+00 3.92 -1.715391058e+00 3.94 -1.665090576e+00 3.96 -1.615925679e+00 3.98 -1.567863577e+00 4.00 -1.520871810e+00 4.02 -1.474918126e+00 4.04 -1.429970328e+00 4.06 -1.385996096e+00 4.08 -1.342962795e+00 4.10 -1.300837247e+00 4.12 -1.259585489e+00 4.14 -1.219172407e+00 4.16 -1.179561525e+00 4.18 -1.140714463e+00 4.20 -1.102590548e+00 4.22 -1.065146367e+00 4.24 -1.028335596e+00 4.26 -9.921096953e-01 4.28 -9.564155559e-01 4.30 -9.211940513e-01 4.32 -8.863788807e-01 4.34 -8.518965782e-01 4.36 -8.177000706e-01 4.38 -7.837752446e-01 4.40 -7.501116022e-01 4.42 -7.166993828e-01 4.44 -6.835291851e-01 4.46 -6.506285063e-01 4.48 -6.180208114e-01 4.50 -5.857536277e-01 4.52 -5.538309195e-01 4.54 -5.222993680e-01 4.56 -4.906987100e-01 4.58 -4.599785104e-01 4.60 -4.310210494e-01 4.62 -4.047138869e-01 4.64 -3.788713284e-01 4.66 -3.506140185e-01 4.68 -3.177305307e-01 4.70 -2.801205710e-01 4.72 -2.402053774e-01 4.74 -2.012077106e-01 4.76 -1.654525925e-01 4.78 -1.340297280e-01 4.80 -1.072528079e-01 4.82 -8.498102602e-02 4.84 -6.683434202e-02 4.86 -5.232960574e-02 4.88 -4.095976567e-02 4.90 -3.223398125e-02 4.92 -2.569254347e-02 4.94 -2.090708331e-02 4.96 -1.747361160e-02 4.98 -1.500189870e-02 5.00 -6.313404476e-03 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