# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1 # composition = CrFe2 # 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 4.526596380e+02 0.80 4.225105933e+02 0.82 3.942608293e+02 0.84 3.677946338e+02 0.86 3.430031735e+02 0.88 3.197840931e+02 0.90 2.980411376e+02 0.92 2.776837952e+02 0.94 2.586269621e+02 0.96 2.407906258e+02 0.98 2.240995668e+02 1.00 2.084830774e+02 1.02 1.938746967e+02 1.04 1.802119614e+02 1.06 1.674361702e+02 1.08 1.554921622e+02 1.10 1.443281085e+02 1.12 1.338953150e+02 1.14 1.241480375e+02 1.16 1.150433070e+02 1.18 1.065407653e+02 1.20 9.860251007e+01 1.22 9.119294919e+01 1.24 8.427866320e+01 1.26 7.782827611e+01 1.28 7.181233347e+01 1.30 6.620318776e+01 1.32 6.097489040e+01 1.34 5.610309005e+01 1.36 5.156493695e+01 1.38 4.733899277e+01 1.40 4.340514587e+01 1.42 3.974453142e+01 1.44 3.633945631e+01 1.46 3.317332847e+01 1.48 3.023059031e+01 1.50 2.749665613e+01 1.52 2.495785324e+01 1.54 2.260136655e+01 1.56 2.041518643e+01 1.58 1.838805972e+01 1.60 1.650944355e+01 1.62 1.476946204e+01 1.64 1.315886547e+01 1.66 1.166899195e+01 1.68 1.029173134e+01 1.70 9.019491379e+00 1.72 7.845165814e+00 1.74 6.762104425e+00 1.76 5.764084889e+00 1.78 4.845286323e+00 1.80 4.000264425e+00 1.82 3.223928116e+00 1.84 2.511517601e+00 1.86 1.858583756e+00 1.88 1.260968776e+00 1.90 7.147879938e-01 1.92 2.164128188e-01 1.94 -2.375452894e-01 1.96 -6.502526516e-01 1.98 -1.024862525e+00 2.00 -1.364363478e+00 2.02 -1.670233875e+00 2.04 -1.945524386e+00 2.06 -2.192468188e+00 2.08 -2.413146039e+00 2.10 -2.609495871e+00 2.12 -2.783321776e+00 2.14 -2.936302422e+00 2.16 -3.069998938e+00 2.18 -3.185862283e+00 2.20 -3.285240149e+00 2.22 -3.369383416e+00 2.24 -3.439452183e+00 2.26 -3.496521414e+00 2.28 -3.541586213e+00 2.30 -3.575566762e+00 2.32 -3.599312939e+00 2.34 -3.613608653e+00 2.36 -3.619175922e+00 2.38 -3.616678713e+00 2.40 -3.606715346e+00 2.42 -3.589303692e+00 2.44 -3.563534106e+00 2.46 -3.533432279e+00 2.48 -3.498822393e+00 2.50 -3.459108880e+00 2.52 -3.414645981e+00 2.54 -3.365757748e+00 2.56 -3.312742117e+00 2.58 -3.255875409e+00 2.60 -3.195417353e+00 2.62 -3.131616719e+00 2.64 -3.064717620e+00 2.66 -2.994966484e+00 2.68 -2.922619628e+00 2.70 -2.847951226e+00 2.72 -2.771261351e+00 2.74 -2.692883529e+00 2.76 -2.613191105e+00 2.78 -2.532601477e+00 2.80 -2.451577170e+00 2.82 -2.370622698e+00 2.84 -2.290276328e+00 2.86 -2.211096300e+00 2.88 -2.133641661e+00 2.90 -2.058448712e+00 2.92 -1.986004966e+00 2.94 -1.916723228e+00 2.96 -1.850918880e+00 2.98 -1.788793313e+00 3.00 -1.730425896e+00 3.02 -1.675775692e+00 3.04 -1.624692807e+00 3.06 -1.576937886e+00 3.08 -1.532207180e+00 3.10 -1.490160036e+00 3.12 -1.450445616e+00 3.14 -1.412726093e+00 3.16 -1.376694427e+00 3.18 -1.342085761e+00 3.20 -1.308682525e+00 3.22 -1.276314072e+00 3.24 -1.244852244e+00 3.26 -1.214204487e+00 3.28 -1.184306010e+00 3.30 -1.155112238e+00 3.32 -1.126592334e+00 3.34 -1.098724171e+00 3.36 -1.071490768e+00 3.38 -1.044877636e+00 3.40 -1.016762715e+00 3.42 -9.680550935e-01 3.44 -8.658156216e-01 3.46 -7.378799378e-01 3.48 -7.134804563e-01 3.50 -6.960817111e-01 3.52 -6.790464713e-01 3.54 -6.623701422e-01 3.56 -6.460480003e-01 3.58 -6.300752101e-01 3.60 -6.144468381e-01 3.62 -5.991578677e-01 3.64 -5.842032115e-01 3.66 -5.695777236e-01 3.68 -5.552762109e-01 3.70 -5.412934436e-01 3.72 -5.276241647e-01 3.74 -5.142630993e-01 3.76 -5.012049627e-01 3.78 -4.884444680e-01 3.80 -4.759763337e-01 3.82 -4.637952898e-01 3.84 -4.518960843e-01 3.86 -4.402734882e-01 3.88 -4.289223012e-01 3.90 -4.178373561e-01 3.92 -4.058476999e-01 3.94 -3.784301153e-01 3.96 -3.008834393e-01 3.98 -1.451949036e-01 4.00 -1.180667168e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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