# 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 = Au2Zr # 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 4.924818465e+02 1.16 4.566721582e+02 1.18 4.236460005e+02 1.20 3.931626554e+02 1.22 3.650034014e+02 1.24 3.389688450e+02 1.26 3.148777827e+02 1.28 2.925671240e+02 1.30 2.718904632e+02 1.32 2.527149763e+02 1.34 2.349194430e+02 1.36 2.183934376e+02 1.38 2.030366461e+02 1.40 1.887579416e+02 1.42 1.754747744e+02 1.44 1.631125905e+02 1.46 1.516032500e+02 1.48 1.408830487e+02 1.50 1.308921971e+02 1.52 1.215757793e+02 1.54 1.128843560e+02 1.56 1.047733118e+02 1.58 9.720133091e+01 1.60 9.012936254e+01 1.62 8.352046822e+01 1.64 7.734027873e+01 1.66 7.155728632e+01 1.68 6.614285471e+01 1.70 6.107091774e+01 1.72 5.631761733e+01 1.74 5.186109760e+01 1.76 4.768596277e+01 1.78 4.379945357e+01 1.80 4.018612868e+01 1.82 3.682697351e+01 1.84 3.370443300e+01 1.86 3.080234685e+01 1.88 2.810580836e+01 1.90 2.560096212e+01 1.92 2.327484108e+01 1.94 2.111521999e+01 1.96 1.911058950e+01 1.98 1.725011072e+01 2.00 1.552360737e+01 2.02 1.392158055e+01 2.04 1.243523591e+01 2.06 1.105648918e+01 2.08 9.777934678e+00 2.10 8.592787336e+00 2.12 7.494785142e+00 2.14 6.478099334e+00 2.16 5.537247686e+00 2.18 4.667033232e+00 2.20 3.862530844e+00 2.22 3.119082662e+00 2.24 2.432314296e+00 2.26 1.798154586e+00 2.28 1.212854064e+00 2.30 6.729910453e-01 2.32 1.754648951e-01 2.34 -2.825438431e-01 2.36 -7.036076945e-01 2.38 -1.090094784e+00 2.40 -1.444201596e+00 2.42 -1.767982766e+00 2.44 -2.063364660e+00 2.46 -2.332167596e+00 2.48 -2.576160422e+00 2.50 -2.797051527e+00 2.52 -2.996334238e+00 2.54 -3.175468552e+00 2.56 -3.335885941e+00 2.58 -3.478977925e+00 2.60 -3.606080462e+00 2.62 -3.718455340e+00 2.64 -3.817166473e+00 2.66 -3.903027375e+00 2.68 -3.976810454e+00 2.70 -4.039259597e+00 2.72 -4.091086953e+00 2.74 -4.132972743e+00 2.76 -4.165565776e+00 2.78 -4.189480540e+00 2.80 -4.205308141e+00 2.82 -4.213746318e+00 2.84 -4.215279877e+00 2.86 -4.210239332e+00 2.88 -4.198959071e+00 2.90 -4.181776594e+00 2.92 -4.159033122e+00 2.94 -4.131074986e+00 2.96 -4.098255326e+00 2.98 -4.060935586e+00 3.00 -4.019479383e+00 3.02 -3.974247564e+00 3.04 -3.925608022e+00 3.06 -3.873931188e+00 3.08 -3.819581484e+00 3.10 -3.762907612e+00 3.12 -3.704230860e+00 3.14 -3.643849327e+00 3.16 -3.582017965e+00 3.18 -3.518962609e+00 3.20 -3.454882395e+00 3.22 -3.389958197e+00 3.24 -3.324362045e+00 3.26 -3.258265577e+00 3.28 -3.191845687e+00 3.30 -3.125285982e+00 3.32 -3.058773551e+00 3.34 -2.992491818e+00 3.36 -2.926611414e+00 3.38 -2.861281595e+00 3.40 -2.796623021e+00 3.42 -2.732731888e+00 3.44 -2.669672165e+00 3.46 -2.607486802e+00 3.48 -2.546201343e+00 3.50 -2.485829176e+00 3.52 -2.426375801e+00 3.54 -2.367841829e+00 3.56 -2.310224808e+00 3.58 -2.253520122e+00 3.60 -2.197721295e+00 3.62 -2.142819995e+00 3.64 -2.088805974e+00 3.66 -2.035667144e+00 3.68 -1.983389916e+00 3.70 -1.931959907e+00 3.72 -1.881363057e+00 3.74 -1.831587137e+00 3.76 -1.782623565e+00 3.78 -1.734469325e+00 3.80 -1.687128689e+00 3.82 -1.640614356e+00 3.84 -1.594947608e+00 3.86 -1.550157171e+00 3.88 -1.506276710e+00 3.90 -1.463341176e+00 3.92 -1.421382555e+00 3.94 -1.380425777e+00 3.96 -1.340485510e+00 3.98 -1.301564388e+00 4.00 -1.263652832e+00 4.02 -1.226730308e+00 4.04 -1.190767592e+00 4.06 -1.155729551e+00 4.08 -1.121577993e+00 4.10 -1.088268877e+00 4.12 -1.055777090e+00 4.14 -1.024062548e+00 4.16 -9.930965774e-01 4.18 -9.628561393e-01 4.20 -9.333243699e-01 4.22 -9.044907752e-01 4.24 -8.763510747e-01 4.26 -8.489066730e-01 4.28 -8.221637480e-01 4.30 -7.961319751e-01 4.32 -7.708229511e-01 4.34 -7.462484310e-01 4.36 -7.224185333e-01 4.38 -6.993400885e-01 4.40 -6.770152929e-01 4.42 -6.554407932e-01 4.44 -6.346072623e-01 4.46 -6.144994617e-01 4.48 -5.950967218e-01 4.50 -5.763737354e-01 4.52 -5.583015385e-01 4.54 -5.408485591e-01 4.56 -5.239816378e-01 4.58 -5.076669490e-01 4.60 -4.918707883e-01 4.62 -4.765602117e-01 4.64 -4.617035358e-01 4.66 -4.472707215e-01 4.68 -4.332336644e-01 4.70 -4.195664229e-01 4.72 -4.062454049e-01 4.74 -3.932495348e-01 4.76 -3.805604092e-01 4.78 -3.681624485e-01 4.80 -3.560388729e-01 4.82 -3.441891868e-01 4.84 -3.326020316e-01 4.86 -3.212742469e-01 4.88 -3.102057824e-01 4.90 -2.993995193e-01 4.92 -2.888609616e-01 4.94 -2.785977908e-01 4.96 -2.686192892e-01 4.98 -2.589356551e-01 5.00 -2.495572459e-01 5.02 -2.404938017e-01 5.04 -2.317537062e-01 5.06 -2.233433434e-01 5.08 -2.152665962e-01 5.10 -2.075245241e-01 5.12 -2.001152289e-01 5.14 -1.930339067e-01 5.16 -1.862730614e-01 5.18 -1.798228426e-01 5.20 -1.736714452e-01 5.22 -1.678053394e-01 5.24 -1.622103825e-01 5.26 -1.568719110e-01 5.28 -1.517749973e-01 5.30 -1.469048048e-01 5.32 -1.422468681e-01 5.34 -1.377873011e-01 5.36 -1.335129397e-01 5.38 -1.294114298e-01 5.40 -1.254712690e-01 5.42 -1.216818129e-01 5.44 -1.180332549e-01 5.46 -1.145165864e-01 5.48 -1.111235452e-01 5.50 -1.078465561e-01 5.52 -1.046786679e-01 5.54 -1.016134901e-01 5.56 -9.864513041e-02 5.58 -9.576813561e-02 5.60 -9.297743571e-02 5.62 -9.026829218e-02 5.64 -8.763625053e-02 5.66 -8.507709700e-02 5.68 -8.258681961e-02 5.70 -8.016157301e-02 5.72 -7.779764729e-02 5.74 -7.549144043e-02 5.76 -7.323943426e-02 5.78 -7.103817407e-02 5.80 -6.888425170e-02 5.82 -6.677429242e-02 5.84 -6.470494577e-02 5.86 -6.267288078e-02 5.88 -6.067478599e-02 5.90 -5.870737492e-02 5.92 -5.676739763e-02 5.94 -5.485165920e-02 5.96 -5.295704580e-02 5.98 -5.108055918e-02 6.00 -4.921936020e-02