# 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 = AgPd2 # 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 6.593930818e+03 0.94 6.101029164e+03 0.96 5.645465697e+03 0.98 5.225176728e+03 1.00 4.840103749e+03 1.02 4.487681755e+03 1.04 4.163040520e+03 1.06 3.862488181e+03 1.08 3.582876070e+03 1.10 3.321949382e+03 1.12 3.077565407e+03 1.14 2.847331409e+03 1.16 2.628738623e+03 1.18 2.420334204e+03 1.20 2.221051686e+03 1.22 2.031015778e+03 1.24 1.851313822e+03 1.26 1.680772030e+03 1.28 1.520088848e+03 1.30 1.369246891e+03 1.32 1.227567553e+03 1.34 1.094597511e+03 1.36 9.696258591e+02 1.38 8.525193403e+02 1.40 7.430808870e+02 1.42 6.400624556e+02 1.44 5.431709560e+02 1.46 4.524515443e+02 1.48 3.671422403e+02 1.50 2.865503353e+02 1.52 2.107355662e+02 1.54 1.398462408e+02 1.56 7.303067870e+01 1.58 4.063285811e+01 1.60 3.300500093e+01 1.62 2.978502315e+01 1.64 2.724544173e+01 1.66 2.491650540e+01 1.68 2.277636505e+01 1.70 2.081494166e+01 1.72 1.901336529e+01 1.74 1.735426964e+01 1.76 1.582215517e+01 1.78 1.439609131e+01 1.80 1.307078249e+01 1.82 1.184554163e+01 1.84 1.071076073e+01 1.86 9.661368853e+00 1.88 8.690319977e+00 1.90 7.783528486e+00 1.92 6.942334538e+00 1.94 6.159156965e+00 1.96 5.428599278e+00 1.98 4.745711171e+00 2.00 4.106513878e+00 2.02 3.508329819e+00 2.04 2.949113239e+00 2.06 2.424269011e+00 2.08 1.925266950e+00 2.10 1.457669886e+00 2.12 1.013174968e+00 2.14 5.928158044e-01 2.16 2.031211054e-01 2.18 -1.588703593e-01 2.20 -4.942179960e-01 2.22 -8.039472666e-01 2.24 -1.089052358e+00 2.26 -1.350529125e+00 2.28 -1.589513868e+00 2.30 -1.807671758e+00 2.32 -2.007507763e+00 2.34 -2.187474908e+00 2.36 -2.348921811e+00 2.38 -2.492738873e+00 2.40 -2.619823314e+00 2.42 -2.731081606e+00 2.44 -2.827421208e+00 2.46 -2.909738146e+00 2.48 -2.978905439e+00 2.50 -3.035760483e+00 2.52 -3.081084748e+00 2.54 -3.115566433e+00 2.56 -3.139789154e+00 2.58 -3.154265072e+00 2.60 -3.159499889e+00 2.62 -3.156107860e+00 2.64 -3.144995329e+00 2.66 -3.127624959e+00 2.68 -3.105414366e+00 2.70 -3.075177563e+00 2.72 -3.038322329e+00 2.74 -2.995854413e+00 2.76 -2.949469355e+00 2.78 -2.902123033e+00 2.80 -2.855973126e+00 2.82 -2.802758721e+00 2.84 -2.745276691e+00 2.86 -2.684169887e+00 2.88 -2.620088655e+00 2.90 -2.553697051e+00 2.92 -2.485654956e+00 2.94 -2.416591068e+00 2.96 -2.347076004e+00 2.98 -2.277602882e+00 3.00 -2.208578872e+00 3.02 -2.140326329e+00 3.04 -2.073089467e+00 3.06 -2.007043618e+00 3.08 -1.942306885e+00 3.10 -1.878956274e+00 3.12 -1.817050813e+00 3.14 -1.756663115e+00 3.16 -1.697917835e+00 3.18 -1.641033737e+00 3.20 -1.586370446e+00 3.22 -1.534472430e+00 3.24 -1.486103606e+00 3.26 -1.442268581e+00 3.28 -1.403396747e+00 3.30 -1.364274307e+00 3.32 -1.326234230e+00 3.34 -1.289284512e+00 3.36 -1.253445064e+00 3.38 -1.218734808e+00 3.40 -1.185169518e+00 3.42 -1.152758545e+00 3.44 -1.121501199e+00 3.46 -1.091383903e+00 3.48 -1.062379130e+00 3.50 -1.034446558e+00 3.52 -1.007536046e+00 3.54 -9.815914972e-01 3.56 -9.565545910e-01 3.58 -9.323676801e-01 3.60 -9.089756240e-01 3.62 -8.863266766e-01 3.64 -8.643727238e-01 3.66 -8.430691742e-01 3.68 -8.223747281e-01 3.70 -8.022508295e-01 3.72 -7.826605179e-01 3.74 -7.635683328e-01 3.76 -7.449407002e-01 3.78 -7.267462835e-01 3.80 -7.089562800e-01 3.82 -6.915446415e-01 3.84 -6.744882166e-01 3.86 -6.577668253e-01 3.88 -6.413632355e-01 3.90 -6.252630258e-01 3.92 -6.094544095e-01 3.94 -5.939279546e-01 3.96 -5.786762067e-01 3.98 -5.636933327e-01 4.00 -5.489746304e-01 4.02 -5.345161029e-01 4.04 -5.203139835e-01 4.06 -5.063642984e-01 4.08 -4.926624974e-01 4.10 -4.792031147e-01 4.12 -4.659795630e-01 4.14 -4.529839996e-01 4.16 -4.402073128e-01 4.18 -4.276392587e-01 4.20 -4.152686275e-01 4.22 -4.030836258e-01 4.24 -3.910721970e-01 4.26 -3.792224771e-01 4.28 -3.675232295e-01 4.30 -3.559641687e-01 4.32 -3.445362913e-01 4.34 -3.332320398e-01 4.36 -3.220452870e-01 4.38 -3.109712248e-01 4.40 -3.000061378e-01 4.42 -2.891471263e-01 4.44 -2.783919406e-01 4.46 -2.677392207e-01 4.48 -2.571894484e-01 4.50 -2.467471564e-01 4.52 -2.364251155e-01 4.54 -2.262515079e-01 4.56 -2.162813854e-01 4.58 -2.066140278e-01 4.60 -1.974182551e-01 4.62 -1.889679201e-01 4.64 -1.811831552e-01 4.66 -1.729476231e-01 4.68 -1.647947335e-01 4.70 -1.567381960e-01 4.72 -1.487910329e-01 4.74 -1.409665888e-01 4.76 -1.332783077e-01 4.78 -1.257394830e-01 4.80 -1.183629807e-01 4.82 -1.111609401e-01 4.84 -1.041444620e-01 4.86 -9.732329388e-02 4.88 -9.070552293e-02 4.90 -8.429729200e-02 4.92 -7.810255955e-02 4.94 -7.212292140e-02 4.96 -6.635751824e-02 4.98 -6.080307447e-02 5.00 -5.545402180e-02 5.02 -5.030327483e-02 5.04 -4.534204308e-02 5.06 -4.056043865e-02 5.08 -3.594884513e-02 5.10 -3.149838003e-02 5.12 -2.720165028e-02 5.14 -2.306008966e-02 5.16 -1.908207801e-02 5.18 -1.528490213e-02 5.20 -1.169736122e-02 5.22 -8.362529571e-03 5.24 -5.340654228e-03 5.26 -2.712147364e-03 5.28 -5.806034932e-04 5.30 9.242849334e-04 5.32 1.644171869e-03 5.34 1.389403518e-03 5.36 7.981236817e-04 5.38 7.251539611e-04 5.40 6.577636292e-04 5.42 5.928560251e-04 5.44 5.306089172e-04 5.46 4.712281666e-04 5.48 4.149399255e-04 5.50 3.619795237e-04 5.52 3.125773706e-04 5.54 2.669427094e-04 5.56 2.252465645e-04 5.58 1.876056358e-04 5.60 1.540690032e-04 5.62 1.246093565e-04 5.64 9.911997719e-05 5.66 7.741787710e-05 5.68 5.925269613e-05 5.70 4.432020004e-05 5.72 3.227865171e-05 5.74 2.276618705e-05 5.76 1.541744795e-05 5.78 9.878097168e-06 5.80 5.816363829e-06 5.82 2.931261828e-06 5.84 9.575853228e-07 5.86 -3.319210666e-07 5.88 -1.126667851e-06 5.90 -1.579963724e-06 5.92 -1.811816925e-06 5.94 -1.912313020e-06 5.96 -1.945165029e-06 5.98 -1.951429216e-06 6.00 -1.951366667e-06