# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = H2Pd # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 1.851849247e+03 0.94 1.688463090e+03 0.96 1.537234351e+03 0.98 1.396304611e+03 1.00 1.263996945e+03 1.02 1.143548539e+03 1.04 1.030351929e+03 1.06 9.247869305e+02 1.08 8.284169224e+02 1.10 7.377524943e+02 1.12 6.526100519e+02 1.14 5.737590679e+02 1.16 4.976591798e+02 1.18 4.244391514e+02 1.20 3.575930807e+02 1.22 2.978427642e+02 1.24 2.419542139e+02 1.26 1.877195919e+02 1.28 1.368147235e+02 1.30 9.059886458e+01 1.32 4.793706220e+01 1.34 2.137304447e+01 1.36 1.644949174e+01 1.38 1.444279473e+01 1.40 1.272674859e+01 1.42 1.117236783e+01 1.44 9.753564157e+00 1.46 8.456716780e+00 1.48 7.271407117e+00 1.50 6.164535839e+00 1.52 5.133772639e+00 1.54 4.207284489e+00 1.56 3.398707933e+00 1.58 2.691149987e+00 1.60 2.051591553e+00 1.62 1.473457405e+00 1.64 9.494596805e-01 1.66 4.755959439e-01 1.68 4.825434365e-02 1.70 -3.410711402e-01 1.72 -6.999066956e-01 1.74 -1.022115121e+00 1.76 -1.302666188e+00 1.78 -1.540832124e+00 1.80 -1.745209612e+00 1.82 -1.925080310e+00 1.84 -2.081612907e+00 1.86 -2.216012695e+00 1.88 -2.331039591e+00 1.90 -2.432589029e+00 1.92 -2.517026452e+00 1.94 -2.587225838e+00 1.96 -2.644606226e+00 1.98 -2.688932022e+00 2.00 -2.720238921e+00 2.02 -2.740748603e+00 2.04 -2.753362999e+00 2.06 -2.758683341e+00 2.08 -2.756842116e+00 2.10 -2.746634304e+00 2.12 -2.728506777e+00 2.14 -2.704045015e+00 2.16 -2.674396951e+00 2.18 -2.639977847e+00 2.20 -2.600962470e+00 2.22 -2.557112114e+00 2.24 -2.509068035e+00 2.26 -2.457690726e+00 2.28 -2.403973374e+00 2.30 -2.349074004e+00 2.32 -2.294140558e+00 2.34 -2.237239942e+00 2.36 -2.178589887e+00 2.38 -2.118469721e+00 2.40 -2.057147212e+00 2.42 -1.994880365e+00 2.44 -1.931765180e+00 2.46 -1.867486297e+00 2.48 -1.802509773e+00 2.50 -1.737402278e+00 2.52 -1.672688643e+00 2.54 -1.608382135e+00 2.56 -1.543953042e+00 2.58 -1.480034236e+00 2.60 -1.417166789e+00 2.62 -1.355673965e+00 2.64 -1.296067380e+00 2.66 -1.236119571e+00 2.68 -1.175213280e+00 2.70 -1.114135541e+00 2.72 -1.054358357e+00 2.74 -9.975325440e-01 2.76 -9.448799930e-01 2.78 -8.970098465e-01 2.80 -8.537021519e-01 2.82 -8.125680085e-01 2.84 -7.729186316e-01 2.86 -7.347713487e-01 2.88 -6.981442582e-01 2.90 -6.630537198e-01 2.92 -6.295113551e-01 2.94 -5.975208319e-01 2.96 -5.670748665e-01 2.98 -5.381528766e-01 3.00 -5.107196805e-01 3.02 -4.847255172e-01 3.04 -4.601075110e-01 3.06 -4.367925649e-01 3.08 -4.147015298e-01 3.10 -3.936250258e-01 3.12 -3.722474555e-01 3.14 -3.505331178e-01 3.16 -3.289564823e-01 3.18 -3.080698806e-01 3.20 -2.884493310e-01 3.22 -2.706606871e-01 3.24 -2.552603756e-01 3.26 -2.428446392e-01 3.28 -2.337426164e-01 3.30 -2.247794846e-01 3.32 -2.161637851e-01 3.34 -2.078763892e-01 3.36 -1.999042922e-01 3.38 -1.922350059e-01 3.40 -1.848565562e-01 3.42 -1.777574370e-01 3.44 -1.709266040e-01 3.46 -1.643534390e-01 3.48 -1.580277299e-01 3.50 -1.519396607e-01 3.52 -1.460797707e-01 3.54 -1.404389606e-01 3.56 -1.350084634e-01 3.58 -1.297798269e-01 3.60 -1.247449198e-01 3.62 -1.198959015e-01 3.64 -1.152252222e-01 3.66 -1.107256223e-01 3.68 -1.063901169e-01 3.70 -1.022119913e-01 3.72 -9.818480859e-02 3.74 -9.430240090e-02 3.76 -9.055885858e-02 3.78 -8.694854290e-02 3.80 -8.346608098e-02 3.82 -8.010635784e-02 3.84 -7.686451419e-02 3.86 -7.373595045e-02 3.88 -7.071632307e-02 3.90 -6.780152805e-02 3.92 -6.498770456e-02 3.94 -6.227121998e-02 3.96 -5.964867581e-02 3.98 -5.711687831e-02 4.00 -5.467283582e-02 4.02 -5.231374402e-02 4.04 -5.003696863e-02 4.06 -4.784004409e-02 4.08 -4.572063419e-02 4.10 -4.367653132e-02 4.12 -4.170563495e-02 4.14 -3.980592432e-02 4.16 -3.797546701e-02 4.18 -3.621237806e-02 4.20 -3.451480560e-02 4.22 -3.288093991e-02 4.24 -3.130897205e-02 4.26 -2.979709005e-02 4.28 -2.834349979e-02 4.30 -2.694638316e-02 4.32 -2.560389507e-02 4.34 -2.431419934e-02 4.36 -2.307543991e-02 4.38 -2.186121693e-02 4.40 -2.035827580e-02 4.42 -1.852535536e-02 4.44 -1.644459998e-02 4.46 -1.420933164e-02 4.48 -1.191735956e-02 4.50 -9.664264315e-03 4.52 -7.537766325e-03 4.54 -5.613018120e-03 4.56 -3.948871431e-03 4.58 -2.586175471e-03 4.60 -1.547016059e-03 4.62 -8.347580356e-04 4.64 -4.199816065e-04 4.66 -7.395933790e-05 4.68 3.250765645e-04 4.70 7.748332095e-04 4.72 1.260514684e-03 4.74 1.766335402e-03 4.76 2.276312660e-03 4.78 2.775001594e-03 4.80 3.248446110e-03 4.82 3.684698400e-03 4.84 4.071669129e-03 4.86 4.399892354e-03 4.88 4.662960252e-03 4.90 4.857534575e-03 4.92 4.983225626e-03 4.94 5.042368464e-03 4.96 5.045230128e-03 4.98 5.028820990e-03 5.00 4.999920583e-03 5.02 4.961427394e-03 5.04 4.915748888e-03 5.06 4.850981704e-03 5.08 4.688237368e-03 5.10 4.425327233e-03 5.12 4.077039824e-03 5.14 3.660796701e-03 5.16 3.196149716e-03 5.18 2.704030871e-03 5.20 2.201863052e-03 5.22 1.711624249e-03 5.24 1.256937577e-03 5.26 8.570610904e-04 5.28 5.258919055e-04 5.30 2.721106756e-04 5.32 1.002374620e-04 5.34 1.221591310e-05 5.36 3.490568650e-08 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