# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CW2 # 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 2023-04-18 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 1.233377247e+04 0.82 9.848482612e+03 0.84 7.927589818e+03 0.86 6.432015923e+03 0.88 5.267905915e+03 0.90 4.343442257e+03 0.92 3.600865971e+03 0.94 2.999119780e+03 0.96 2.491475829e+03 0.98 2.057947760e+03 1.00 1.697355797e+03 1.02 1.405622193e+03 1.04 1.171175430e+03 1.06 9.738023151e+02 1.08 8.088963632e+02 1.10 6.706135309e+02 1.12 5.570984202e+02 1.14 4.655006099e+02 1.16 3.911760559e+02 1.18 3.297092364e+02 1.20 2.785057837e+02 1.22 2.363398870e+02 1.24 2.010776640e+02 1.26 1.717745290e+02 1.28 1.481575301e+02 1.30 1.290302762e+02 1.32 1.120276380e+02 1.34 9.679513896e+01 1.36 8.341714887e+01 1.38 7.165493805e+01 1.40 6.130636146e+01 1.42 5.238318163e+01 1.44 4.486586471e+01 1.46 3.865335069e+01 1.48 3.357861321e+01 1.50 2.944165494e+01 1.52 2.603430719e+01 1.54 2.316525715e+01 1.56 2.065870921e+01 1.58 1.836571078e+01 1.60 1.616238573e+01 1.62 1.403315315e+01 1.64 1.198211914e+01 1.66 1.001813623e+01 1.68 8.155941746e+00 1.70 6.416142258e+00 1.72 4.824106742e+00 1.74 3.388384945e+00 1.76 2.111002712e+00 1.78 1.000869788e+00 1.80 5.434977771e-02 1.82 -7.437255569e-01 1.84 -1.417380987e+00 1.86 -1.995688551e+00 1.88 -2.508453054e+00 1.90 -2.982047885e+00 1.92 -3.436005810e+00 1.94 -3.883108262e+00 1.96 -4.329103505e+00 1.98 -4.768732993e+00 2.00 -5.191260229e+00 2.02 -5.583109513e+00 2.04 -5.933399716e+00 2.06 -6.248571822e+00 2.08 -6.530259377e+00 2.10 -6.778059192e+00 2.12 -6.990810944e+00 2.14 -7.166724453e+00 2.16 -7.303576788e+00 2.18 -7.398981705e+00 2.20 -7.450730232e+00 2.22 -7.457192620e+00 2.24 -7.425992283e+00 2.26 -7.368159489e+00 2.28 -7.287444422e+00 2.30 -7.188504759e+00 2.32 -7.076680095e+00 2.34 -6.957636970e+00 2.36 -6.836940455e+00 2.38 -6.719615897e+00 2.40 -6.609765569e+00 2.42 -6.510294568e+00 2.44 -6.422780661e+00 2.46 -6.347497838e+00 2.48 -6.283577954e+00 2.50 -6.229273838e+00 2.52 -6.182274190e+00 2.54 -6.140017523e+00 2.56 -6.099958996e+00 2.58 -6.059758434e+00 2.60 -6.017376499e+00 2.62 -5.971085062e+00 2.64 -5.919413607e+00 2.66 -5.861063144e+00 2.68 -5.794821544e+00 2.70 -5.719509477e+00 2.72 -5.633977333e+00 2.74 -5.539631869e+00 2.76 -5.438365196e+00 2.78 -5.330313912e+00 2.80 -5.215856477e+00 2.82 -5.095578384e+00 2.84 -4.970231035e+00 2.86 -4.840686237e+00 2.88 -4.707888231e+00 2.90 -4.572805240e+00 2.92 -4.436382449e+00 2.94 -4.299498371e+00 2.96 -4.162926440e+00 2.98 -4.027303550e+00 3.00 -3.893107028e+00 3.02 -3.760641169e+00 3.04 -3.630034059e+00 3.06 -3.501244844e+00 3.08 -3.374081061e+00 3.10 -3.248224988e+00 3.12 -3.123267431e+00 3.14 -2.998746839e+00 3.16 -2.874191268e+00 3.18 -2.749160513e+00 3.20 -2.623285670e+00 3.22 -2.496303622e+00 3.24 -2.368084259e+00 3.26 -2.238648795e+00 3.28 -2.108178193e+00 3.30 -1.977011416e+00 3.32 -1.845633919e+00 3.34 -1.714657506e+00 3.36 -1.584793172e+00 3.38 -1.456818999e+00 3.40 -1.331545380e+00 3.42 -1.209779893e+00 3.44 -1.092294023e+00 3.46 -9.797936237e-01 3.48 -8.728946117e-01 3.50 -7.721049087e-01 3.52 -6.778131194e-01 3.54 -5.902839513e-01 3.56 -5.096599316e-01 3.58 -4.359686299e-01 3.60 -3.691343370e-01 3.62 -3.089930202e-01 3.64 -2.553093375e-01 3.66 -2.077945653e-01 3.68 -1.661244263e-01 3.70 -1.299560016e-01 3.72 -9.894312314e-02 3.74 -7.274986393e-02 3.76 -5.106194684e-02 3.78 -3.359606447e-02 3.80 -2.010723405e-02 3.82 -1.039439831e-02 3.84 -4.304526169e-03 3.86 -1.296468554e-03 3.88 -5.105081866e-05 3.90 -1.128671589e-15 3.92 -1.128671589e-15 3.94 -1.128671589e-15 3.96 -1.128671589e-15 3.98 -1.128671589e-15 4.00 -1.128671589e-15 4.02 -1.128671589e-15 4.04 -1.128671589e-15 4.06 -1.128671589e-15 4.08 -1.128671589e-15 4.10 -1.128671589e-15 4.12 -1.128671589e-15 4.14 -1.128671589e-15 4.16 -1.128671589e-15 4.18 -1.128671589e-15 4.20 -1.128671589e-15 4.22 -1.128671589e-15 4.24 -1.128671589e-15 4.26 -1.128671589e-15 4.28 -1.128671589e-15 4.30 -1.128671589e-15 4.32 -1.128671589e-15 4.34 -1.128671589e-15 4.36 -1.128671589e-15 4.38 -1.128671589e-15 4.40 -1.128671589e-15 4.42 -1.128671589e-15 4.44 -1.128671589e-15 4.46 -1.128671589e-15 4.48 -1.128671589e-15 4.50 -1.128671589e-15 4.52 -1.128671589e-15 4.54 -1.128671589e-15 4.56 -1.128671589e-15 4.58 -1.128671589e-15 4.60 -1.128671589e-15 4.62 -1.128671589e-15 4.64 -1.128671589e-15 4.66 -1.128671589e-15 4.68 -1.128671589e-15 4.70 -1.128671589e-15 4.72 -1.128671589e-15 4.74 -1.128671589e-15 4.76 -1.128671589e-15 4.78 -1.128671589e-15 4.80 -1.128671589e-15 4.82 -1.128671589e-15 4.84 -1.128671589e-15 4.86 -1.128671589e-15 4.88 -1.128671589e-15 4.90 -1.128671589e-15 4.92 -1.128671589e-15 4.94 -1.128671589e-15 4.96 -1.128671589e-15 4.98 -1.128671589e-15 5.00 -1.128671589e-15 5.02 -1.128671589e-15 5.04 -1.128671589e-15 5.06 -1.128671589e-15 5.08 -1.128671589e-15 5.10 -1.128671589e-15 5.12 -1.128671589e-15 5.14 -1.128671589e-15 5.16 -1.128671589e-15 5.18 -1.128671589e-15 5.20 -1.128671589e-15 5.22 -1.128671589e-15 5.24 -1.128671589e-15 5.26 -1.128671589e-15 5.28 -1.128671589e-15 5.30 -1.128671589e-15 5.32 -1.128671589e-15 5.34 -1.128671589e-15 5.36 -1.128671589e-15 5.38 -1.128671589e-15 5.40 -1.128671589e-15 5.42 -1.128671589e-15 5.44 -1.128671589e-15 5.46 -1.128671589e-15 5.48 -1.128671589e-15 5.50 -1.128671589e-15 5.52 -1.128671589e-15 5.54 -1.128671589e-15 5.56 -1.128671589e-15 5.58 -1.128671589e-15 5.60 -1.128671589e-15 5.62 -1.128671589e-15 5.64 -1.128671589e-15 5.66 -1.128671589e-15 5.68 -1.128671589e-15 5.70 -1.128671589e-15 5.72 -1.128671589e-15 5.74 -1.128671589e-15 5.76 -1.128671589e-15 5.78 -1.128671589e-15 5.80 -1.128671589e-15 5.82 -1.128671589e-15 5.84 -1.128671589e-15 5.86 -1.128671589e-15 5.88 -1.128671589e-15 5.90 -1.128671589e-15 5.92 -1.128671589e-15 5.94 -1.128671589e-15 5.96 -1.128671589e-15 5.98 -1.128671589e-15 6.00 -1.128671589e-15