# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-Y-M-Kim-N-J-Lee-B-J--Mg-Al # implementation = 2009--Kim-Y-M--Mg-Al--LAMMPS--ipr1 # composition = Al2Mg # 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 1.301575143e+02 0.92 1.235529539e+02 0.94 1.172561684e+02 0.96 1.112534320e+02 0.98 1.055316383e+02 1.00 1.000782664e+02 1.02 9.488135077e+01 1.04 8.992945250e+01 1.06 8.521163340e+01 1.08 8.071743180e+01 1.10 7.643684005e+01 1.12 7.236028358e+01 1.14 6.847860126e+01 1.16 6.478302697e+01 1.18 6.126517230e+01 1.20 5.791701016e+01 1.22 5.473085926e+01 1.24 5.169936946e+01 1.26 4.881550776e+01 1.28 4.607254505e+01 1.30 4.346404339e+01 1.32 4.098384392e+01 1.34 3.862605525e+01 1.36 3.638504244e+01 1.38 3.425541632e+01 1.40 3.223202336e+01 1.42 3.030993587e+01 1.44 2.848444268e+01 1.46 2.675104009e+01 1.48 2.510542331e+01 1.50 2.354347807e+01 1.52 2.206127275e+01 1.54 2.065505064e+01 1.56 1.932122267e+01 1.58 1.805636028e+01 1.60 1.685718863e+01 1.62 1.572058012e+01 1.64 1.464354812e+01 1.66 1.362324092e+01 1.68 1.265693597e+01 1.70 1.174203434e+01 1.72 1.087605539e+01 1.74 1.005663165e+01 1.76 9.281503910e+00 1.78 8.548516535e+00 1.80 7.855612924e+00 1.82 7.200831185e+00 1.84 6.582299981e+00 1.86 5.998234548e+00 1.88 5.446932872e+00 1.90 4.926772028e+00 1.92 4.436204673e+00 1.94 3.973755685e+00 1.96 3.538018940e+00 1.98 3.127654233e+00 2.00 2.741384315e+00 2.02 2.377992075e+00 2.04 2.036317825e+00 2.06 1.715256711e+00 2.08 1.413756231e+00 2.10 1.130813866e+00 2.12 8.654748007e-01 2.14 6.168297607e-01 2.16 3.840129276e-01 2.18 1.661999552e-01 2.20 -3.739393131e-02 2.22 -2.275157534e-01 2.24 -4.048765132e-01 2.26 -5.701528559e-01 2.28 -7.239886554e-01 2.30 -8.669965298e-01 2.32 -9.997592920e-01 2.34 -1.122831332e+00 2.36 -1.236739939e+00 2.38 -1.341986565e+00 2.40 -1.439048032e+00 2.42 -1.528377682e+00 2.44 -1.610406479e+00 2.46 -1.685544159e+00 2.48 -1.754187404e+00 2.50 -1.816714354e+00 2.52 -1.873436868e+00 2.54 -1.924712840e+00 2.56 -1.970859414e+00 2.58 -2.012177773e+00 2.60 -2.048953904e+00 2.62 -2.081459313e+00 2.64 -2.109951720e+00 2.66 -2.134675715e+00 2.68 -2.155863386e+00 2.70 -2.173734913e+00 2.72 -2.188499147e+00 2.74 -2.200354146e+00 2.76 -2.209487699e+00 2.78 -2.216077815e+00 2.80 -2.220293204e+00 2.82 -2.222293714e+00 2.84 -2.222230772e+00 2.86 -2.220247782e+00 2.88 -2.216480521e+00 2.90 -2.211057505e+00 2.92 -2.204100344e+00 2.94 -2.195724083e+00 2.96 -2.186037512e+00 2.98 -2.175143484e+00 3.00 -2.163139195e+00 3.02 -2.150116710e+00 3.04 -2.136165720e+00 3.06 -2.121369089e+00 3.08 -2.105791980e+00 3.10 -2.089514908e+00 3.12 -2.072606685e+00 3.14 -2.055131995e+00 3.16 -2.037151747e+00 3.18 -2.018723262e+00 3.20 -1.999900448e+00 3.22 -1.980733972e+00 3.24 -1.961271416e+00 3.26 -1.941557436e+00 3.28 -1.921633902e+00 3.30 -1.901540035e+00 3.32 -1.881312545e+00 3.34 -1.860985748e+00 3.36 -1.840591687e+00 3.38 -1.820160248e+00 3.40 -1.799719261e+00 3.42 -1.779294604e+00 3.44 -1.758910301e+00 3.46 -1.738588611e+00 3.48 -1.718350116e+00 3.50 -1.698213805e+00 3.52 -1.678197147e+00 3.54 -1.658316174e+00 3.56 -1.638585544e+00 3.58 -1.619018612e+00 3.60 -1.599627493e+00 3.62 -1.580423123e+00 3.64 -1.561415318e+00 3.66 -1.542612826e+00 3.68 -1.524023384e+00 3.70 -1.505653762e+00 3.72 -1.487509818e+00 3.74 -1.469596537e+00 3.76 -1.451918079e+00 3.78 -1.434477822e+00 3.80 -1.417278397e+00 3.82 -1.400321732e+00 3.84 -1.383609088e+00 3.86 -1.367141094e+00 3.88 -1.350917785e+00 3.90 -1.334938634e+00 3.92 -1.319202584e+00 3.94 -1.303708086e+00 3.96 -1.288453124e+00 3.98 -1.273435251e+00 4.00 -1.258651620e+00 4.02 -1.244099011e+00 4.04 -1.229773862e+00 4.06 -1.215672301e+00 4.08 -1.201790170e+00 4.10 -1.188123061e+00 4.12 -1.174666338e+00 4.14 -1.161415169e+00 4.16 -1.148364549e+00 4.18 -1.135509336e+00 4.20 -1.122844269e+00 4.22 -1.110363999e+00 4.24 -1.098063117e+00 4.26 -1.086078601e+00 4.28 -1.077252123e+00 4.30 -1.078161233e+00 4.32 -1.082879972e+00 4.34 -1.072405968e+00 4.36 -1.059684204e+00 4.38 -1.047090419e+00 4.40 -1.034624054e+00 4.42 -1.022284541e+00 4.44 -1.010071301e+00 4.46 -9.979837452e-01 4.48 -9.860212802e-01 4.50 -9.741833048e-01 4.52 -9.624692127e-01 4.54 -9.508783923e-01 4.56 -9.394102269e-01 4.58 -9.280640946e-01 4.60 -9.168393674e-01 4.62 -9.057354119e-01 4.64 -8.947515875e-01 4.66 -8.838872467e-01 4.68 -8.731417340e-01 4.70 -8.625143852e-01 4.72 -8.520045267e-01 4.74 -8.416114749e-01 4.76 -8.313345352e-01 4.78 -8.211730019e-01 4.80 -8.111261571e-01 4.82 -8.011932701e-01 4.84 -7.913735976e-01 4.86 -7.816663827e-01 4.88 -7.720708548e-01 4.90 -7.625862295e-01 4.92 -7.524601788e-01 4.94 -7.315330257e-01 4.96 -6.626942859e-01 4.98 -4.354864070e-01 5.00 -4.393989589e-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