# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = Cu2Fe # 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 2025-07-01 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 4.931504436e+02 0.92 4.360082779e+02 0.94 3.839556878e+02 0.96 3.365921900e+02 0.98 2.939422773e+02 1.00 2.558656321e+02 1.02 2.221161238e+02 1.04 1.923848815e+02 1.06 1.663311398e+02 1.08 1.436039165e+02 1.10 1.238569241e+02 1.12 1.067584495e+02 1.14 9.199752435e+01 1.16 7.928738945e+01 1.18 6.836703641e+01 1.20 5.900141312e+01 1.22 5.098071628e+01 1.24 4.411909732e+01 1.26 3.825300769e+01 1.28 3.323932270e+01 1.30 2.895332172e+01 1.32 2.528675211e+01 1.34 2.214608105e+01 1.36 1.945083551e+01 1.38 1.713204752e+01 1.40 1.513082788e+01 1.42 1.339707202e+01 1.44 1.188829640e+01 1.46 1.056860181e+01 1.48 9.407754985e+00 1.50 8.380380309e+00 1.52 7.465253103e+00 1.54 6.644684402e+00 1.56 5.903983747e+00 1.58 5.230995643e+00 1.60 4.615691423e+00 1.62 4.049835254e+00 1.64 3.526701405e+00 1.66 3.040824586e+00 1.68 2.587787719e+00 1.70 2.164042063e+00 1.72 1.766755238e+00 1.74 1.393683178e+00 1.76 1.043061280e+00 1.78 7.135142483e-01 1.80 4.039745217e-01 1.82 1.135363107e-01 1.84 -1.586398284e-01 1.86 -4.133464655e-01 1.88 -6.513551973e-01 1.90 -8.734168701e-01 1.92 -1.080260893e+00 1.94 -1.272594734e+00 1.96 -1.451103542e+00 1.98 -1.616450084e+00 2.00 -1.769274601e+00 2.02 -1.910194892e+00 2.04 -2.039806468e+00 2.06 -2.158682786e+00 2.08 -2.267375548e+00 2.10 -2.366415067e+00 2.12 -2.456310671e+00 2.14 -2.537551153e+00 2.16 -2.610605250e+00 2.18 -2.675922147e+00 2.20 -2.733932005e+00 2.22 -2.785046517e+00 2.24 -2.829665182e+00 2.26 -2.868182457e+00 2.28 -2.900973996e+00 2.30 -2.928395360e+00 2.32 -2.950783118e+00 2.34 -2.968455881e+00 2.36 -2.981715265e+00 2.38 -2.990846812e+00 2.40 -2.996120842e+00 2.42 -2.997798118e+00 2.44 -2.996139436e+00 2.46 -2.991411224e+00 2.48 -2.985165378e+00 2.50 -2.979012162e+00 2.52 -2.966135393e+00 2.54 -2.951023693e+00 2.56 -2.933856604e+00 2.58 -2.916388565e+00 2.60 -2.912784511e+00 2.62 -2.902143843e+00 2.64 -2.878776254e+00 2.66 -2.854065721e+00 2.68 -2.828136019e+00 2.70 -2.801103335e+00 2.72 -2.773076721e+00 2.74 -2.744158511e+00 2.76 -2.714444724e+00 2.78 -2.684025429e+00 2.80 -2.652985095e+00 2.82 -2.621402918e+00 2.84 -2.589353128e+00 2.86 -2.556905278e+00 2.88 -2.524124510e+00 2.90 -2.491071815e+00 2.92 -2.457804269e+00 2.94 -2.424375259e+00 2.96 -2.390834691e+00 2.98 -2.357229193e+00 3.00 -2.323602298e+00 3.02 -2.290342106e+00 3.04 -2.261773709e+00 3.06 -2.239394814e+00 3.08 -2.205961176e+00 3.10 -2.172462853e+00 3.12 -2.139151249e+00 3.14 -2.106052710e+00 3.16 -2.073191633e+00 3.18 -2.040590576e+00 3.20 -2.008270356e+00 3.22 -1.976250146e+00 3.24 -1.944547560e+00 3.26 -1.913178741e+00 3.28 -1.882158441e+00 3.30 -1.851500087e+00 3.32 -1.821215863e+00 3.34 -1.791316763e+00 3.36 -1.761812661e+00 3.38 -1.732712367e+00 3.40 -1.704023678e+00 3.42 -1.675753431e+00 3.44 -1.647907552e+00 3.46 -1.620491096e+00 3.48 -1.593508292e+00 3.50 -1.566962580e+00 3.52 -1.540856647e+00 3.54 -1.515192462e+00 3.56 -1.489971304e+00 3.58 -1.465193795e+00 3.60 -1.440859923e+00 3.62 -1.416969069e+00 3.64 -1.393520029e+00 3.66 -1.370511036e+00 3.68 -1.347939781e+00 3.70 -1.325803429e+00 3.72 -1.304098637e+00 3.74 -1.282821571e+00 3.76 -1.261967921e+00 3.78 -1.241532915e+00 3.80 -1.221511333e+00 3.82 -1.201897520e+00 3.84 -1.182685401e+00 3.86 -1.163868493e+00 3.88 -1.145439918e+00 3.90 -1.127392418e+00 3.92 -1.109718370e+00 3.94 -1.092409802e+00 3.96 -1.075458406e+00 3.98 -1.058855562e+00 4.00 -1.042592353e+00 4.02 -1.026659588e+00 4.04 -1.011047827e+00 4.06 -9.957474024e-01 4.08 -9.807484531e-01 4.10 -9.660409499e-01 4.12 -9.516147304e-01 4.14 -9.374595345e-01 4.16 -9.235650427e-01 4.18 -9.099209160e-01 4.20 -8.965168393e-01 4.22 -8.833425663e-01 4.24 -8.703879659e-01 4.26 -8.576727849e-01 4.28 -8.457653402e-01 4.30 -8.357102577e-01 4.32 -8.251019786e-01 4.34 -8.123962585e-01 4.36 -8.001099964e-01 4.38 -7.879664733e-01 4.40 -7.759635983e-01 4.42 -7.640995703e-01 4.44 -7.523728707e-01 4.46 -7.407822530e-01 4.48 -7.293267291e-01 4.50 -7.180055535e-01 4.52 -7.068182036e-01 4.54 -6.957643588e-01 4.56 -6.848438774e-01 4.58 -6.740567720e-01 4.60 -6.634031837e-01 4.62 -6.528833563e-01 4.64 -6.424976098e-01 4.66 -6.322463141e-01 4.68 -6.221298645e-01 4.70 -6.121486568e-01 4.72 -6.023030654e-01 4.74 -5.925934214e-01 4.76 -5.830199950e-01 4.78 -5.735829778e-01 4.80 -5.642824692e-01 4.82 -5.551184643e-01 4.84 -5.460908447e-01 4.86 -5.371993721e-01 4.88 -5.284436831e-01 4.90 -5.198232878e-01 4.92 -5.104139552e-01 4.94 -4.883614664e-01 4.96 -4.202184110e-01 4.98 -2.476559703e-01 5.00 -1.801466818e-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