# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrCu2 # 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 nan 0.92 -4.050760828e+02 0.94 -3.764586205e+02 0.96 -3.480786023e+02 0.98 -3.229123297e+02 1.00 -3.014552457e+02 1.02 -2.833307411e+02 1.04 -2.659196258e+02 1.06 -2.490079267e+02 1.08 -2.332473538e+02 1.10 -2.183714689e+02 1.12 -2.036815084e+02 1.14 -1.888122905e+02 1.16 -1.741392041e+02 1.18 -1.604167885e+02 1.20 -1.487470714e+02 1.22 -1.394277492e+02 1.24 -1.317346149e+02 1.26 -1.243091294e+02 1.28 -1.175194899e+02 1.30 -1.106100715e+02 1.32 -1.037835863e+02 1.34 -9.698235899e+01 1.36 -9.059894762e+01 1.38 -8.474556165e+01 1.40 -7.985742807e+01 1.42 -7.521821720e+01 1.44 -7.050225774e+01 1.46 -6.591511535e+01 1.48 -6.108401065e+01 1.50 -5.622123773e+01 1.52 -5.143044927e+01 1.54 -4.666824506e+01 1.56 -4.176859970e+01 1.58 -3.661552765e+01 1.60 -3.087380913e+01 1.62 -2.459710257e+01 1.64 -1.810999840e+01 1.66 -1.224877815e+01 1.68 -7.193380358e+00 1.70 -3.583345645e+00 1.72 -1.319433117e+00 1.74 -9.491976757e-02 1.76 4.936822204e-01 1.78 6.941668500e-01 1.80 6.922299736e-01 1.82 6.087995462e-01 1.84 4.977024127e-01 1.86 3.560045055e-01 1.88 1.713276291e-01 1.90 -4.532949155e-02 1.92 -2.769715159e-01 1.94 -5.127551359e-01 1.96 -7.465567470e-01 1.98 -9.752871280e-01 2.00 -1.197832649e+00 2.02 -1.414308671e+00 2.04 -1.624015560e+00 2.06 -1.825742035e+00 2.08 -2.017687167e+00 2.10 -2.197949327e+00 2.12 -2.365038246e+00 2.14 -2.522752412e+00 2.16 -2.665056092e+00 2.18 -2.793075179e+00 2.20 -2.905230711e+00 2.22 -3.000479782e+00 2.24 -3.079341604e+00 2.26 -3.142707109e+00 2.28 -3.191483988e+00 2.30 -3.226578079e+00 2.32 -3.248726309e+00 2.34 -3.267990815e+00 2.36 -3.273678099e+00 2.38 -3.271295341e+00 2.40 -3.264297041e+00 2.42 -3.250712739e+00 2.44 -3.232892472e+00 2.46 -3.211985035e+00 2.48 -3.189106327e+00 2.50 -3.165284649e+00 2.52 -3.140956823e+00 2.54 -3.116200803e+00 2.56 -3.091042839e+00 2.58 -3.065501472e+00 2.60 -3.040826020e+00 2.62 -3.016193387e+00 2.64 -2.992461008e+00 2.66 -2.969919680e+00 2.68 -2.948504518e+00 2.70 -2.927477451e+00 2.72 -2.905682223e+00 2.74 -2.881746495e+00 2.76 -2.854177681e+00 2.78 -2.821583578e+00 2.80 -2.782700639e+00 2.82 -2.736560656e+00 2.84 -2.682571283e+00 2.86 -2.620575175e+00 2.88 -2.551135321e+00 2.90 -2.475339659e+00 2.92 -2.394455892e+00 2.94 -2.309803115e+00 2.96 -2.222658192e+00 2.98 -2.134193014e+00 3.00 -2.048340899e+00 3.02 -1.967307416e+00 3.04 -1.886499470e+00 3.06 -1.809636918e+00 3.08 -1.737629089e+00 3.10 -1.671134560e+00 3.12 -1.610632062e+00 3.14 -1.564061655e+00 3.16 -1.521469730e+00 3.18 -1.486989903e+00 3.20 -1.460164824e+00 3.22 -1.439893830e+00 3.24 -1.424590295e+00 3.26 -1.412314621e+00 3.28 -1.400914215e+00 3.30 -1.388238001e+00 3.32 -1.372397598e+00 3.34 -1.352019971e+00 3.36 -1.326482690e+00 3.38 -1.295946177e+00 3.40 -1.261161604e+00 3.42 -1.223222051e+00 3.44 -1.183347248e+00 3.46 -1.142664613e+00 3.48 -1.102053301e+00 3.50 -1.062072711e+00 3.52 -1.022963310e+00 3.54 -9.846984505e-01 3.56 -9.470657412e-01 3.58 -9.097630258e-01 3.60 -8.724632237e-01 3.62 -8.348268769e-01 3.64 -7.965039328e-01 3.66 -7.571446166e-01 3.68 -7.278991175e-01 3.70 -6.920194174e-01 3.72 -6.562334858e-01 3.74 -6.205126230e-01 3.76 -5.848298140e-01 3.78 -5.491597378e-01 3.80 -5.134789210e-01 3.82 -4.777656488e-01 3.84 -4.420003153e-01 3.86 -4.061723856e-01 3.88 -3.703355056e-01 3.90 -3.345790856e-01 3.92 -2.989969550e-01 3.94 -2.636807284e-01 3.96 -2.298160372e-01 3.98 -2.005308446e-01 4.00 -1.786018862e-01 4.02 -1.661752368e-01 4.04 -1.647714586e-01 4.06 -1.752975926e-01 4.08 -1.980662576e-01 4.10 -2.328216904e-01 4.12 -2.787734755e-01 4.14 -3.346331211e-01 4.16 -3.986609156e-01 4.18 -4.687289542e-01 4.20 -5.423905560e-01 4.22 -6.169720885e-01 4.24 -6.896406821e-01 4.26 -7.574877194e-01 4.28 -8.176298606e-01 4.30 -8.673148542e-01 4.32 -9.040368550e-01 4.34 -9.256548032e-01 4.36 -9.305153634e-01 4.38 -9.175683712e-01 4.40 -8.864786778e-01 4.42 -8.377126394e-01 4.44 -7.725980074e-01 4.46 -6.933356511e-01 4.48 -6.027638106e-01 4.50 -5.037046404e-01 4.52 -3.994449010e-01 4.54 -2.938734057e-01 4.56 -1.908386037e-01 4.58 -9.352297884e-02 4.60 -4.114932074e-03 4.62 7.636943985e-02 4.64 1.480849196e-01 4.66 2.121667958e-01 4.68 2.703886063e-01 4.70 3.247493060e-01 4.72 3.770839227e-01 4.74 4.287786208e-01 4.76 4.806259371e-01 4.78 5.328189418e-01 4.80 5.850382134e-01 4.82 6.365789174e-01 4.84 6.864705711e-01 4.86 7.335942836e-01 4.88 7.767763847e-01 4.90 8.148599432e-01 4.92 8.467551528e-01 4.94 8.714784534e-01 4.96 8.881840883e-01 4.98 8.961920994e-01 5.00 8.950169552e-01 5.02 8.843918670e-01 5.04 8.642927317e-01 5.06 8.349571525e-01 5.08 7.969003940e-01 5.10 7.509278474e-01 5.12 6.981343725e-01 5.14 6.398901608e-01 5.16 5.778071784e-01 5.18 5.136868920e-01 5.20 4.433355232e-01 5.22 3.784853279e-01 5.24 3.168496565e-01 5.26 2.600688383e-01 5.28 2.093673763e-01 5.30 1.654848015e-01 5.32 1.286551690e-01 5.34 9.864160349e-02 5.36 7.482472328e-02 5.38 5.633161753e-02 5.40 4.218171658e-02 5.42 3.142110964e-02 5.44 2.322170302e-02 5.46 1.693128763e-02 5.48 1.207659334e-02 5.50 8.333279142e-03 5.52 5.481093627e-03 5.54 3.361506324e-03 5.56 1.847144267e-03 5.58 8.244124324e-04 5.60 1.875255372e-04 5.62 -1.611249207e-04 5.64 -3.081665640e-04 5.66 -3.267003998e-04 5.68 -2.748223905e-04 5.70 -1.954790399e-04 5.72 -1.174150486e-04 5.74 -5.686501436e-05 5.76 -1.958632046e-05 5.78 -3.268022663e-06 5.80 -1.366316129e-08 5.82 1.047161370e-06 5.84 1.172075609e-05 5.86 4.375767833e-05 5.88 1.090220441e-04 5.90 2.192856068e-04 5.92 3.864753165e-04 5.94 6.224651277e-04 5.96 9.393102186e-04 5.98 1.349384072e-03 6.00 8.812651315e-04