# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-Y-M-Shin-Y-H-Lee-B-J--Fe-Mn # implementation = 2009--Kim-Y-M--Fe-Mn--LAMMPS--ipr1 # composition = Fe2Mn # 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 4.310013759e+02 0.74 4.019107333e+02 0.76 3.746633680e+02 0.78 3.491469152e+02 0.80 3.252556454e+02 0.82 3.028900857e+02 0.84 2.819566626e+02 0.86 2.623673646e+02 0.88 2.440394248e+02 0.90 2.268950198e+02 0.92 2.108609870e+02 0.94 1.958685562e+02 0.96 1.818530971e+02 0.98 1.687538795e+02 1.00 1.565138474e+02 1.02 1.450794053e+02 1.04 1.344002151e+02 1.06 1.244290050e+02 1.08 1.151213879e+02 1.10 1.064356900e+02 1.12 9.833278798e+01 1.14 9.077595603e+01 1.16 8.373072007e+01 1.18 7.716472075e+01 1.20 7.104758386e+01 1.22 6.535079805e+01 1.24 6.004759969e+01 1.26 5.511286442e+01 1.28 5.052300529e+01 1.30 4.625587697e+01 1.32 4.229068615e+01 1.34 3.860790745e+01 1.36 3.518920488e+01 1.38 3.201735850e+01 1.40 2.907619592e+01 1.42 2.635052849e+01 1.44 2.382609187e+01 1.46 2.148949064e+01 1.48 1.932814675e+01 1.50 1.733025152e+01 1.52 1.548472090e+01 1.54 1.378115366e+01 1.56 1.220979250e+01 1.58 1.076148748e+01 1.60 9.427661854e+00 1.62 8.200279949e+00 1.64 7.071816909e+00 1.66 6.035230158e+00 1.68 5.083932405e+00 1.70 4.211766063e+00 1.72 3.412978956e+00 1.74 2.682201218e+00 1.76 2.014423829e+00 1.78 1.404996796e+00 1.80 8.495235102e-01 1.82 3.439162122e-01 1.84 -1.155241742e-01 1.86 -5.323022022e-01 1.88 -9.096743946e-01 1.90 -1.250665013e+00 1.92 -1.558081055e+00 1.94 -1.834526500e+00 1.96 -2.082415817e+00 1.98 -2.303986753e+00 2.00 -2.501312422e+00 2.02 -2.676312713e+00 2.04 -2.830765027e+00 2.06 -2.966314380e+00 2.08 -3.084482877e+00 2.10 -3.186678594e+00 2.12 -3.274203882e+00 2.14 -3.348263126e+00 2.16 -3.409969974e+00 2.18 -3.460354073e+00 2.20 -3.500367330e+00 2.22 -3.530889732e+00 2.24 -3.552734740e+00 2.26 -3.566654288e+00 2.28 -3.573343421e+00 2.30 -3.573444574e+00 2.32 -3.567551539e+00 2.34 -3.556213125e+00 2.36 -3.539936540e+00 2.38 -3.519190516e+00 2.40 -3.494408191e+00 2.42 -3.465989768e+00 2.44 -3.434304974e+00 2.46 -3.399695322e+00 2.48 -3.362476207e+00 2.50 -3.322938830e+00 2.52 -3.281351983e+00 2.54 -3.237963694e+00 2.56 -3.193002747e+00 2.58 -3.146680083e+00 2.60 -3.099190099e+00 2.62 -3.050711849e+00 2.64 -3.001410152e+00 2.66 -2.951436621e+00 2.68 -2.900930612e+00 2.70 -2.850020105e+00 2.72 -2.798822520e+00 2.74 -2.747445479e+00 2.76 -2.695987499e+00 2.78 -2.644538653e+00 2.80 -2.593181167e+00 2.82 -2.541989987e+00 2.84 -2.491033302e+00 2.86 -2.440373025e+00 2.88 -2.390065248e+00 2.90 -2.340160659e+00 2.92 -2.290704939e+00 2.94 -2.241739117e+00 2.96 -2.193299917e+00 2.98 -2.145420067e+00 3.00 -2.098128600e+00 3.02 -2.051451120e+00 3.04 -2.005304160e+00 3.06 -1.948590736e+00 3.08 -1.826471542e+00 3.10 -1.569581757e+00 3.12 -1.347573453e+00 3.14 -1.316998990e+00 3.16 -1.286844093e+00 3.18 -1.257121964e+00 3.20 -1.227844030e+00 3.22 -1.199020069e+00 3.24 -1.170658340e+00 3.26 -1.142765691e+00 3.28 -1.115347674e+00 3.30 -1.088408638e+00 3.32 -1.061951824e+00 3.34 -1.035979454e+00 3.36 -1.010492810e+00 3.38 -9.854923086e-01 3.40 -9.609775716e-01 3.42 -9.369474929e-01 3.44 -9.134002988e-01 3.46 -8.903336051e-01 3.48 -8.677444708e-01 3.50 -8.456294476e-01 3.52 -8.219284742e-01 3.54 -7.708809191e-01 3.56 -6.283340170e-01 3.58 -3.262192232e-01 3.60 -1.393664860e-22 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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