# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Mn # implementation = 2017--Choi-W-M--Co-Mn--LAMMPS--ipr1 # composition = Co2Mn # 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 1.631428826e+02 0.86 1.536238402e+02 0.88 1.446088534e+02 0.90 1.360710626e+02 0.92 1.279851659e+02 0.94 1.203273313e+02 0.96 1.130751091e+02 0.98 1.062073484e+02 1.00 9.970411558e+01 1.02 9.354661670e+01 1.04 8.771712348e+01 1.06 8.219890347e+01 1.08 7.697615417e+01 1.10 7.203394135e+01 1.12 6.735814147e+01 1.14 6.293538805e+01 1.16 5.875302202e+01 1.18 5.479904570e+01 1.20 5.106208026e+01 1.22 4.753132663e+01 1.24 4.419652934e+01 1.26 4.104794332e+01 1.28 3.807630332e+01 1.30 3.527279580e+01 1.32 3.262903301e+01 1.34 3.013702910e+01 1.36 2.778917816e+01 1.38 2.557823385e+01 1.40 2.349729059e+01 1.42 2.153976616e+01 1.44 1.969938545e+01 1.46 1.797016545e+01 1.48 1.634640117e+01 1.50 1.482265248e+01 1.52 1.339373181e+01 1.54 1.205469257e+01 1.56 1.080081827e+01 1.58 9.627612208e+00 1.60 8.530787780e+00 1.62 7.506259230e+00 1.64 6.550132918e+00 1.66 5.658698994e+00 1.68 4.828423465e+00 1.70 4.055940633e+00 1.72 3.338045867e+00 1.74 2.671688688e+00 1.76 2.053966152e+00 1.78 1.482116508e+00 1.80 9.535131154e-01 1.82 4.656586059e-01 1.84 1.617928468e-02 1.86 -3.971802554e-01 1.88 -7.765623021e-01 1.90 -1.124000992e+00 1.92 -1.441427099e+00 1.94 -1.730672871e+00 1.96 -1.993475468e+00 1.98 -2.231482351e+00 2.00 -2.446255089e+00 2.02 -2.639272944e+00 2.04 -2.811936795e+00 2.06 -2.965572754e+00 2.08 -3.101435630e+00 2.10 -3.220712267e+00 2.12 -3.324524735e+00 2.14 -3.413933402e+00 2.16 -3.489939877e+00 2.18 -3.553489827e+00 2.20 -3.605475688e+00 2.22 -3.646945455e+00 2.24 -3.680622142e+00 2.26 -3.703978614e+00 2.28 -3.717502092e+00 2.30 -3.723218447e+00 2.32 -3.721751141e+00 2.34 -3.713686406e+00 2.36 -3.699575144e+00 2.38 -3.679934748e+00 2.40 -3.655250832e+00 2.42 -3.625978896e+00 2.44 -3.592545899e+00 2.46 -3.555351777e+00 2.48 -3.514770876e+00 2.50 -3.471153328e+00 2.52 -3.424826359e+00 2.54 -3.376095536e+00 2.56 -3.325245953e+00 2.58 -3.272543364e+00 2.60 -3.218235256e+00 2.62 -3.162551874e+00 2.64 -3.105707196e+00 2.66 -3.047899856e+00 2.68 -2.989314026e+00 2.70 -2.930120331e+00 2.72 -2.870511910e+00 2.74 -2.810837352e+00 2.76 -2.751004559e+00 2.78 -2.690837239e+00 2.80 -2.630735592e+00 2.82 -2.570803814e+00 2.84 -2.511137243e+00 2.86 -2.451822909e+00 2.88 -2.392940051e+00 2.90 -2.334560610e+00 2.92 -2.276749690e+00 2.94 -2.219566003e+00 2.96 -2.163062279e+00 2.98 -2.107285662e+00 3.00 -2.052278081e+00 3.02 -1.998076600e+00 3.04 -1.944713751e+00 3.06 -1.892217841e+00 3.08 -1.840613256e+00 3.10 -1.789920728e+00 3.12 -1.740157607e+00 3.14 -1.691338100e+00 3.16 -1.643473508e+00 3.18 -1.596572444e+00 3.20 -1.550641037e+00 3.22 -1.505683127e+00 3.24 -1.461700445e+00 3.26 -1.418692789e+00 3.28 -1.376658176e+00 3.30 -1.335593000e+00 3.32 -1.295492169e+00 3.34 -1.256349238e+00 3.36 -1.218156534e+00 3.38 -1.180905271e+00 3.40 -1.144585657e+00 3.42 -1.109186997e+00 3.44 -1.074697789e+00 3.46 -1.041105810e+00 3.48 -1.008398197e+00 3.50 -9.765615285e-01 3.52 -9.455818910e-01 3.54 -9.154449484e-01 3.56 -8.861360028e-01 3.58 -8.576400516e-01 3.60 -8.299418406e-01 3.62 -8.030259135e-01 3.64 -7.768766569e-01 3.66 -7.514783426e-01 3.68 -7.268151662e-01 3.70 -7.028712824e-01 3.72 -6.796308383e-01 3.74 -6.570780030e-01 3.76 -6.351969952e-01 3.78 -6.139721083e-01 3.80 -5.933877334e-01 3.82 -5.734156976e-01 3.84 -5.529466562e-01 3.86 -5.264899957e-01 3.88 -4.833771271e-01 3.90 -4.419695913e-01 3.92 -4.274005677e-01 3.94 -4.132701879e-01 3.96 -3.995674674e-01 3.98 -3.862815675e-01 4.00 -3.734018028e-01 4.02 -3.609176466e-01 4.04 -3.488187371e-01 4.06 -3.370948815e-01 4.08 -3.257360602e-01 4.10 -3.147324303e-01 4.12 -3.040743284e-01 4.14 -2.937522726e-01 4.16 -2.837569645e-01 4.18 -2.740792908e-01 4.20 -2.647103236e-01 4.22 -2.556413215e-01 4.24 -2.468637291e-01 4.26 -2.383691776e-01 4.28 -2.301494835e-01 4.30 -2.221966484e-01 4.32 -2.145028578e-01 4.34 -2.070604796e-01 4.36 -1.998620630e-01 4.38 -1.929003363e-01 4.40 -1.861682057e-01 4.42 -1.793029921e-01 4.44 -1.678732189e-01 4.46 -1.402739155e-01 4.48 -7.919397883e-02 4.50 -1.064227650e-22 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