# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-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 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 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 9.077595602e+01 1.16 8.373072006e+01 1.18 7.716472074e+01 1.20 7.104758385e+01 1.22 6.535079804e+01 1.24 6.004759968e+01 1.26 5.511286442e+01 1.28 5.052300528e+01 1.30 4.625587697e+01 1.32 4.229068615e+01 1.34 3.860790744e+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 1.733025153e+01 1.52 1.548472089e+01 1.54 1.378115366e+01 1.56 1.220979250e+01 1.58 1.076148748e+01 1.60 9.427661852e+00 1.62 8.200279948e+00 1.64 7.071816907e+00 1.66 6.035230156e+00 1.68 5.083932403e+00 1.70 4.211766061e+00 1.72 3.412978955e+00 1.74 2.682201217e+00 1.76 2.014423278e+00 1.78 1.404974891e+00 1.80 8.495051140e-01 1.82 3.439632146e-01 1.84 -1.154195536e-01 1.86 -5.321473336e-01 1.88 -9.094762283e-01 1.90 -1.250430073e+00 1.92 -1.557815441e+00 1.94 -1.834235889e+00 1.96 -2.082105465e+00 1.98 -2.303661508e+00 2.00 -2.500976736e+00 2.02 -2.675970647e+00 2.04 -2.830420273e+00 2.06 -2.965970272e+00 2.08 -3.084142408e+00 2.10 -3.186344434e+00 2.12 -3.273878397e+00 2.14 -3.347948392e+00 2.16 -3.409667799e+00 2.18 -3.460066014e+00 2.20 -3.500094710e+00 2.22 -3.530646640e+00 2.24 -3.552651741e+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 -2.005410063e+00 3.06 -1.960024933e+00 3.08 -1.915312523e+00 3.10 -1.871287121e+00 3.12 -1.827960706e+00 3.14 -1.785343123e+00 3.16 -1.743442256e+00 3.18 -1.702264176e+00 3.20 -1.661813294e+00 3.22 -1.622092493e+00 3.24 -1.583103252e+00 3.26 -1.544845770e+00 3.28 -1.507319067e+00 3.30 -1.470521093e+00 3.32 -1.434448821e+00 3.34 -1.399098332e+00 3.36 -1.364464900e+00 3.38 -1.330543070e+00 3.40 -1.297326724e+00 3.42 -1.264809153e+00 3.44 -1.232983112e+00 3.46 -1.201840882e+00 3.48 -1.171374320e+00 3.50 -1.141574909e+00 3.52 -1.112433803e+00 3.54 -1.083941868e+00 3.56 -1.056089723e+00 3.58 -1.028867773e+00 3.60 -1.002266245e+00 3.62 -9.762752171e-01 3.64 -9.508846477e-01 3.66 -9.260843999e-01 3.68 -9.018642668e-01 3.70 -8.782139929e-01 3.72 -8.551232948e-01 3.74 -8.325818792e-01 3.76 -8.105794599e-01 3.78 -7.891057737e-01 3.80 -7.681505940e-01 3.82 -7.476497464e-01 3.84 -7.228711073e-01 3.86 -6.720681244e-01 3.88 -5.723242149e-01 3.90 -4.947096993e-01 3.92 -4.812411433e-01 3.94 -4.681105676e-01 3.96 -4.553110542e-01 3.98 -4.428357288e-01 4.00 -4.306777674e-01 4.02 -4.188304036e-01 4.04 -4.072869341e-01 4.06 -3.960407244e-01 4.08 -3.850852136e-01 4.10 -3.744139189e-01 4.12 -3.640204394e-01 4.14 -3.538984594e-01 4.16 -3.440417517e-01 4.18 -3.344441802e-01 4.20 -3.250997020e-01 4.22 -3.160023695e-01 4.24 -3.071463323e-01 4.26 -2.985258378e-01 4.28 -2.901352331e-01 4.30 -2.819689655e-01 4.32 -2.740215829e-01 4.34 -2.662877345e-01 4.36 -2.587621711e-01 4.38 -2.514397447e-01 4.40 -2.443154086e-01 4.42 -2.367604354e-01 4.44 -2.210017840e-01 4.46 -1.781011095e-01 4.48 -8.997232034e-02 4.50 -6.807794217e-23 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