# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni # implementation = 2025--Sharifi-H--Cr-Ni--LAMMPS--ipr1 # composition = Cr2Ni # 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 2.333562852e+02 0.92 2.185113057e+02 0.94 2.046569037e+02 0.96 1.917227424e+02 0.98 1.796253655e+02 1.00 1.682944650e+02 1.02 1.576700384e+02 1.04 1.477001809e+02 1.06 1.383393892e+02 1.08 1.295472632e+02 1.10 1.212875102e+02 1.12 1.135271822e+02 1.14 1.062360923e+02 1.16 9.938607133e+01 1.18 9.314331856e+01 1.20 8.759550954e+01 1.22 8.255009735e+01 1.24 7.786745062e+01 1.26 7.344980564e+01 1.28 6.923114999e+01 1.30 6.516913985e+01 1.32 6.123869218e+01 1.34 5.742696583e+01 1.36 5.372947553e+01 1.38 5.014712443e+01 1.40 4.668398016e+01 1.42 4.334564328e+01 1.44 4.013808740e+01 1.46 3.706685929e+01 1.48 3.413656362e+01 1.50 3.135056509e+01 1.52 2.871084989e+01 1.54 2.621800342e+01 1.56 2.387126895e+01 1.58 2.166865972e+01 1.60 1.960710433e+01 1.62 1.768260858e+01 1.64 1.589042154e+01 1.66 1.422519674e+01 1.68 1.268115052e+01 1.70 1.125220455e+01 1.72 9.932111878e+00 1.74 8.714566810e+00 1.76 7.593298541e+00 1.78 6.562147768e+00 1.80 5.615127298e+00 1.82 4.746471107e+00 1.84 3.950671868e+00 1.86 3.222507959e+00 1.88 2.557061391e+00 1.90 1.949730197e+00 1.92 1.396231644e+00 1.94 8.925973733e-01 1.96 4.351673441e-01 1.98 2.058009019e-02 2.00 -3.542575847e-01 2.02 -6.922289150e-01 2.04 -9.960314202e-01 2.06 -1.268188197e+00 2.08 -1.511058470e+00 2.10 -1.726847538e+00 2.12 -1.917616128e+00 2.14 -2.085289209e+00 2.16 -2.231664292e+00 2.18 -2.358419992e+00 2.20 -2.467125620e+00 2.22 -2.559245108e+00 2.24 -2.636142611e+00 2.26 -2.699088786e+00 2.28 -2.749266665e+00 2.30 -2.787777192e+00 2.32 -2.815644420e+00 2.34 -2.833820388e+00 2.36 -2.843189712e+00 2.38 -2.844581620e+00 2.40 -2.839023718e+00 2.42 -2.827734216e+00 2.44 -2.811777841e+00 2.46 -2.792064424e+00 2.48 -2.769367976e+00 2.50 -2.744343649e+00 2.52 -2.717542831e+00 2.54 -2.689426565e+00 2.56 -2.660377434e+00 2.58 -2.630710101e+00 2.60 -2.600680637e+00 2.62 -2.570494749e+00 2.64 -2.540315045e+00 2.66 -2.510267427e+00 2.68 -2.480446702e+00 2.70 -2.450921508e+00 2.72 -2.421738619e+00 2.74 -2.392926698e+00 2.76 -2.364499561e+00 2.78 -2.336459016e+00 2.80 -2.308797302e+00 2.82 -2.281499200e+00 2.84 -2.254543835e+00 2.86 -2.227906214e+00 2.88 -2.201558531e+00 2.90 -2.175471261e+00 2.92 -2.149614080e+00 2.94 -2.123956617e+00 2.96 -2.098469081e+00 2.98 -2.073122753e+00 3.00 -2.047890386e+00 3.02 -2.022746505e+00 3.04 -1.997667637e+00 3.06 -1.972632467e+00 3.08 -1.947621948e+00 3.10 -1.922619350e+00 3.12 -1.897610278e+00 3.14 -1.872582653e+00 3.16 -1.847526668e+00 3.18 -1.822434713e+00 3.20 -1.797301296e+00 3.22 -1.772122937e+00 3.24 -1.746898057e+00 3.26 -1.721626861e+00 3.28 -1.696311209e+00 3.30 -1.670954494e+00 3.32 -1.645561508e+00 3.34 -1.620138315e+00 3.36 -1.594692123e+00 3.38 -1.569231160e+00 3.40 -1.543764554e+00 3.42 -1.518302213e+00 3.44 -1.492854714e+00 3.46 -1.467433197e+00 3.48 -1.442049261e+00 3.50 -1.416714870e+00 3.52 -1.391442261e+00 3.54 -1.366243861e+00 3.56 -1.341132207e+00 3.58 -1.316119873e+00 3.60 -1.291219405e+00 3.62 -1.266443258e+00 3.64 -1.241803741e+00 3.66 -1.217312962e+00 3.68 -1.192982789e+00 3.70 -1.168824803e+00 3.72 -1.144850265e+00 3.74 -1.121070081e+00 3.76 -1.097494777e+00 3.78 -1.074134474e+00 3.80 -1.050998868e+00 3.82 -1.028097210e+00 3.84 -1.005438297e+00 3.86 -9.830304570e-01 3.88 -9.608815454e-01 3.90 -9.389989355e-01 3.92 -9.173895177e-01 3.94 -8.960596978e-01 3.96 -8.750153986e-01 3.98 -8.542620627e-01 4.00 -8.338046565e-01 4.02 -8.136476769e-01 4.04 -7.937951585e-01 4.06 -7.742506815e-01 4.08 -7.550173822e-01 4.10 -7.360979624e-01 4.12 -7.174947017e-01 4.14 -6.992094687e-01 4.16 -6.812437338e-01 4.18 -6.635985821e-01 4.20 -6.462747270e-01 4.22 -6.292725236e-01 4.24 -6.125919830e-01 4.26 -5.961929375e-01 4.28 -5.792826280e-01 4.30 -5.597947061e-01 4.32 -5.374341570e-01 4.34 -5.206962171e-01 4.36 -5.063711309e-01 4.38 -4.923453669e-01 4.40 -4.786171118e-01 4.42 -4.651843218e-01 4.44 -4.520447363e-01 4.46 -4.391958913e-01 4.48 -4.266351328e-01 4.50 -4.143596293e-01 4.52 -4.023663845e-01 4.54 -3.906522493e-01 4.56 -3.792139335e-01 4.58 -3.680480174e-01 4.60 -3.571509628e-01 4.62 -3.465191235e-01 4.64 -3.361487555e-01 4.66 -3.260360273e-01 4.68 -3.161770289e-01 4.70 -3.065677812e-01 4.72 -2.972042445e-01 4.74 -2.880823273e-01 4.76 -2.791978936e-01 4.78 -2.705467713e-01 4.80 -2.621247587e-01 4.82 -2.539276319e-01 4.84 -2.459511512e-01 4.86 -2.381910672e-01 4.88 -2.306431270e-01 4.90 -2.233030792e-01 4.92 -2.154830902e-01 4.94 -1.987656874e-01 4.96 -1.538569451e-01 4.98 -6.905105054e-02 5.00 -6.547624702e-24 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