# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = AlCo2 # 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 5.563771840e+02 0.92 5.130248224e+02 0.94 4.727764378e+02 0.96 4.341267571e+02 0.98 3.965022719e+02 1.00 3.601318863e+02 1.02 3.256473171e+02 1.04 2.934179805e+02 1.06 2.636269638e+02 1.08 2.363260790e+02 1.10 2.114770181e+02 1.12 1.889818436e+02 1.14 1.687053646e+02 1.16 1.504913607e+02 1.18 1.341741515e+02 1.20 1.195866804e+02 1.22 1.065659975e+02 1.24 9.495682278e+01 1.26 8.461370782e+01 1.28 7.540218492e+01 1.30 6.719920335e+01 1.32 5.989307086e+01 1.34 5.338306573e+01 1.36 4.757884064e+01 1.38 4.239970396e+01 1.40 3.777384323e+01 1.42 3.363753388e+01 1.44 2.993436213e+01 1.46 2.661448311e+01 1.48 2.363392491e+01 1.50 2.095394515e+01 1.52 1.854044364e+01 1.54 1.636342966e+01 1.56 1.439654305e+01 1.58 1.261662599e+01 1.60 1.100334133e+01 1.62 9.538834370e+00 1.64 8.207433571e+00 1.66 6.995386276e+00 1.68 5.890626080e+00 1.70 4.882567987e+00 1.72 3.961928232e+00 1.74 3.120566051e+00 1.76 2.351344161e+00 1.78 1.647979740e+00 1.80 1.004850743e+00 1.82 4.168920508e-01 1.84 -1.204592409e-01 1.86 -6.113124096e-01 1.88 -1.059367007e+00 1.90 -1.467952423e+00 1.92 -1.840063699e+00 1.94 -2.178393950e+00 1.96 -2.485363707e+00 1.98 -2.763147869e+00 2.00 -3.013717905e+00 2.02 -3.238910731e+00 2.04 -3.440453085e+00 2.06 -3.619967933e+00 2.08 -3.778980340e+00 2.10 -3.918923032e+00 2.12 -4.041141645e+00 2.14 -4.146899682e+00 2.16 -4.237383215e+00 2.18 -4.313705309e+00 2.20 -4.376910217e+00 2.22 -4.427977336e+00 2.24 -4.467824950e+00 2.26 -4.497313759e+00 2.28 -4.517250223e+00 2.30 -4.528389708e+00 2.32 -4.531439469e+00 2.34 -4.527061460e+00 2.36 -4.515874986e+00 2.38 -4.498459216e+00 2.40 -4.475355542e+00 2.42 -4.447069820e+00 2.44 -4.414074473e+00 2.46 -4.376830518e+00 2.48 -4.337147076e+00 2.50 -4.296864888e+00 2.52 -4.248919754e+00 2.54 -4.198199791e+00 2.56 -4.145014672e+00 2.58 -4.089652417e+00 2.60 -4.032380715e+00 2.62 -3.973448166e+00 2.64 -3.913085458e+00 2.66 -3.851506476e+00 2.68 -3.788909342e+00 2.70 -3.725477401e+00 2.72 -3.661380144e+00 2.74 -3.596774082e+00 2.76 -3.531803568e+00 2.78 -3.466601570e+00 2.80 -3.401290398e+00 2.82 -3.335982391e+00 2.84 -3.270780562e+00 2.86 -3.205779202e+00 2.88 -3.141064457e+00 2.90 -3.076714857e+00 2.92 -3.012801829e+00 2.94 -2.949390166e+00 2.96 -2.886538475e+00 2.98 -2.824299599e+00 3.00 -2.762721005e+00 3.02 -2.701846241e+00 3.04 -2.641726302e+00 3.06 -2.582398886e+00 3.08 -2.523840287e+00 3.10 -2.466110271e+00 3.12 -2.409231789e+00 3.14 -2.353223891e+00 3.16 -2.298102651e+00 3.18 -2.243881390e+00 3.20 -2.190570887e+00 3.22 -2.138179569e+00 3.24 -2.086713696e+00 3.26 -2.036177532e+00 3.28 -1.986573506e+00 3.30 -1.937902360e+00 3.32 -1.890163287e+00 3.34 -1.843354068e+00 3.36 -1.797471186e+00 3.38 -1.752509948e+00 3.40 -1.708464584e+00 3.42 -1.665328352e+00 3.44 -1.623093628e+00 3.46 -1.581751991e+00 3.48 -1.541294308e+00 3.50 -1.501710802e+00 3.52 -1.462991129e+00 3.54 -1.425124435e+00 3.56 -1.388099422e+00 3.58 -1.351904402e+00 3.60 -1.316527346e+00 3.62 -1.281955937e+00 3.64 -1.248177609e+00 3.66 -1.215179593e+00 3.68 -1.182948949e+00 3.70 -1.151472608e+00 3.72 -1.120737399e+00 3.74 -1.090730078e+00 3.76 -1.061437363e+00 3.78 -1.032845948e+00 3.80 -1.004942537e+00 3.82 -9.777138542e-01 3.84 -9.511466734e-01 3.86 -9.252278287e-01 3.88 -8.999442329e-01 3.90 -8.752828918e-01 3.92 -8.512309170e-01 3.94 -8.277755382e-01 3.96 -8.049041129e-01 3.98 -7.826041370e-01 4.00 -7.608632524e-01 4.02 -7.396692550e-01 4.04 -7.190101009e-01 4.06 -6.988739127e-01 4.08 -6.792489841e-01 4.10 -6.601237846e-01 4.12 -6.414869626e-01 4.14 -6.233273492e-01 4.16 -6.056339601e-01 4.18 -5.883959977e-01 4.20 -5.716028529e-01 4.22 -5.552441060e-01 4.24 -5.393095270e-01 4.26 -5.238233482e-01 4.28 -5.094586368e-01 4.30 -4.974526984e-01 4.32 -4.849729547e-01 4.34 -4.707854136e-01 4.36 -4.574208612e-01 4.38 -4.443901046e-01 4.40 -4.316857476e-01 4.42 -4.193005224e-01 4.44 -4.072272886e-01 4.46 -3.954590336e-01 4.48 -3.839888717e-01 4.50 -3.728100432e-01 4.52 -3.619159145e-01 4.54 -3.512999763e-01 4.56 -3.409558433e-01 4.58 -3.308772527e-01 4.60 -3.210580636e-01 4.62 -3.114922551e-01 4.64 -3.021739257e-01 4.66 -2.930972916e-01 4.68 -2.842566853e-01 4.70 -2.756465545e-01 4.72 -2.672614603e-01 4.74 -2.590960756e-01 4.76 -2.511451842e-01 4.78 -2.434036784e-01 4.80 -2.358665580e-01 4.82 -2.285289285e-01 4.84 -2.213859995e-01 4.86 -2.144330830e-01 4.88 -2.076655919e-01 4.90 -2.010790381e-01 4.92 -1.943440705e-01 4.94 -1.833780412e-01 4.96 -1.567591638e-01 4.98 -9.316503266e-02 5.00 -1.698326732e-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