# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = AuZr2 # 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 2024-04-11 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 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 5.017861800e+02 1.16 4.657052567e+02 1.18 4.324070013e+02 1.20 4.016513000e+02 1.22 3.732190181e+02 1.24 3.469120082e+02 1.26 3.225524604e+02 1.28 2.999808994e+02 1.30 2.790529415e+02 1.32 2.596358218e+02 1.34 2.416074077e+02 1.36 2.248568064e+02 1.38 2.092844469e+02 1.40 1.948007465e+02 1.42 1.813243729e+02 1.44 1.687808050e+02 1.46 1.571006946e+02 1.48 1.462186364e+02 1.50 1.360735268e+02 1.52 1.266099368e+02 1.54 1.177785186e+02 1.56 1.095351543e+02 1.58 1.018393027e+02 1.60 9.465282839e+01 1.62 8.793957189e+01 1.64 8.166561682e+01 1.66 7.579951132e+01 1.68 7.031236456e+01 1.70 6.517774329e+01 1.72 6.037137281e+01 1.74 5.587082129e+01 1.76 5.165531912e+01 1.78 4.770569892e+01 1.80 4.400434770e+01 1.82 4.053501437e+01 1.84 3.728304152e+01 1.86 3.423590433e+01 1.88 3.138092883e+01 1.90 2.871054273e+01 1.92 2.622180165e+01 1.94 2.390256435e+01 1.96 2.174106703e+01 1.98 1.972634268e+01 2.00 1.784830960e+01 2.02 1.609776727e+01 2.04 1.446633523e+01 2.06 1.294636360e+01 2.08 1.153082663e+01 2.10 1.021325588e+01 2.12 8.987619277e+00 2.14 7.848234634e+00 2.16 6.789678587e+00 2.18 5.806719348e+00 2.20 4.894318528e+00 2.22 4.047637221e+00 2.24 3.262078131e+00 2.26 2.533340141e+00 2.28 1.857450495e+00 2.30 1.230823518e+00 2.32 6.502449962e-01 2.34 1.128161560e-01 2.36 -3.840981910e-01 2.38 -8.429440648e-01 2.40 -1.266036887e+00 2.42 -1.655611389e+00 2.44 -2.013829616e+00 2.46 -2.342785885e+00 2.48 -2.644481196e+00 2.50 -2.920794033e+00 2.52 -3.173461685e+00 2.54 -3.404082078e+00 2.56 -3.614133227e+00 2.58 -3.804998149e+00 2.60 -3.977983133e+00 2.62 -4.134468224e+00 2.64 -4.275593175e+00 2.66 -4.402272348e+00 2.68 -4.515389152e+00 2.70 -4.615789315e+00 2.72 -4.704279161e+00 2.74 -4.781626362e+00 2.76 -4.848560354e+00 2.78 -4.905663320e+00 2.80 -4.953196387e+00 2.82 -4.991394049e+00 2.84 -5.020542539e+00 2.86 -5.040961095e+00 2.88 -5.052993207e+00 2.90 -5.057001109e+00 2.92 -5.053362136e+00 2.94 -5.042465915e+00 2.96 -5.024711810e+00 2.98 -5.000506351e+00 3.00 -4.970260655e+00 3.02 -4.934387991e+00 3.04 -4.893295146e+00 3.06 -4.847408516e+00 3.08 -4.797157235e+00 3.10 -4.743001756e+00 3.12 -4.685284191e+00 3.14 -4.624352757e+00 3.16 -4.560556132e+00 3.18 -4.494244104e+00 3.20 -4.425758377e+00 3.22 -4.355425280e+00 3.24 -4.283550426e+00 3.26 -4.210416552e+00 3.28 -4.136282338e+00 3.30 -4.061382222e+00 3.32 -3.985933913e+00 3.34 -3.910139975e+00 3.36 -3.834186371e+00 3.38 -3.758239915e+00 3.40 -3.682443497e+00 3.42 -3.606925746e+00 3.44 -3.531785133e+00 3.46 -3.457104268e+00 3.48 -3.382949823e+00 3.50 -3.309375722e+00 3.52 -3.236425856e+00 3.54 -3.164136105e+00 3.56 -3.092535646e+00 3.58 -3.021647729e+00 3.60 -2.951490095e+00 3.62 -2.882075286e+00 3.64 -2.813411058e+00 3.66 -2.745501074e+00 3.68 -2.678346069e+00 3.70 -2.611945586e+00 3.72 -2.546300386e+00 3.74 -2.481415468e+00 3.76 -2.417303571e+00 3.78 -2.353988774e+00 3.80 -2.291509653e+00 3.82 -2.229921282e+00 3.84 -2.169295329e+00 3.86 -2.109717680e+00 3.88 -2.051283435e+00 3.90 -1.994089704e+00 3.92 -1.938222529e+00 3.94 -1.883768733e+00 3.96 -1.830778091e+00 3.98 -1.779281944e+00 4.00 -1.729286736e+00 4.02 -1.680776237e+00 4.04 -1.633715687e+00 4.06 -1.588056903e+00 4.08 -1.543743413e+00 4.10 -1.500710317e+00 4.12 -1.458907535e+00 4.14 -1.418271407e+00 4.16 -1.378748098e+00 4.18 -1.340288629e+00 4.20 -1.302849101e+00 4.22 -1.266390511e+00 4.24 -1.230878304e+00 4.26 -1.196281789e+00 4.28 -1.162573508e+00 4.30 -1.129728617e+00 4.32 -1.097724305e+00 4.34 -1.066539294e+00 4.36 -1.036153409e+00 4.38 -1.006547223e+00 4.40 -9.777017831e-01 4.42 -9.495983890e-01 4.44 -9.222184354e-01 4.46 -8.955432951e-01 4.48 -8.695542407e-01 4.50 -8.442323972e-01 4.52 -8.195587195e-01 4.54 -7.955139924e-01 4.56 -7.720788506e-01 4.58 -7.492338174e-01 4.60 -7.269593647e-01 4.62 -7.052359931e-01 4.64 -6.840443359e-01 4.66 -6.633652888e-01 4.68 -6.431801658e-01 4.70 -6.234708836e-01 4.72 -6.042201720e-01 4.74 -5.854118094e-01 4.76 -5.670308755e-01 4.78 -5.490640121e-01 4.80 -5.314914773e-01 4.82 -5.143215702e-01 4.84 -4.975372019e-01 4.86 -4.811335027e-01 4.88 -4.651079564e-01 4.90 -4.494602964e-01 4.92 -4.341922617e-01 4.94 -4.193072084e-01 4.96 -4.048095834e-01 4.98 -3.907042830e-01 5.00 -3.769959377e-01 5.02 -3.636881746e-01 5.04 -3.507829182e-01 5.06 -3.382797878e-01 5.08 -3.261756446e-01 5.10 -3.144643247e-01 5.12 -3.031365755e-01 5.14 -2.921801959e-01 5.16 -2.815803606e-01 5.18 -2.713200995e-01 5.20 -2.613808933e-01 5.22 -2.517433482e-01 5.24 -2.423879104e-01 5.26 -2.332955893e-01 5.28 -2.244486605e-01 5.30 -2.158313209e-01 5.32 -2.074302728e-01 5.34 -1.992352105e-01 5.36 -1.912391806e-01 5.38 -1.834387884e-01 5.40 -1.758342213e-01 5.42 -1.684290702e-01 5.44 -1.612299364e-01 5.46 -1.542458340e-01 5.48 -1.474874140e-01 5.50 -1.409660614e-01 5.52 -1.346929358e-01 5.54 -1.286780341e-01 5.56 -1.229293544e-01 5.58 -1.174522315e-01 5.60 -1.122487151e-01 5.62 -1.073173659e-01 5.64 -1.026541011e-01 5.66 -9.825170724e-02 5.68 -9.410020312e-02 5.70 -9.018735056e-02 5.72 -8.649920820e-02 5.74 -8.302068045e-02 5.76 -7.973602471e-02 5.78 -7.662929264e-02 5.80 -7.368469328e-02 5.82 -7.088687535e-02 5.84 -6.822113324e-02 5.86 -6.567354622e-02 5.88 -6.323106211e-02 5.90 -6.088153824e-02 5.92 -5.861375138e-02 5.94 -5.641738770e-02 5.96 -5.428302198e-02 5.98 -5.220209372e-02 6.00 -5.016688630e-02