# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--Fe-H--LAMMPS--ipr1 # composition = Fe2H # 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 2023-04-28 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 4.490270920e+02 0.86 4.024017306e+02 0.88 3.609685522e+02 0.90 3.241611563e+02 0.92 2.914476569e+02 0.94 2.622799411e+02 0.96 2.361776981e+02 0.98 2.127610920e+02 1.00 1.916717401e+02 1.02 1.726677060e+02 1.04 1.555490059e+02 1.06 1.401177720e+02 1.08 1.261961202e+02 1.10 1.136286990e+02 1.12 1.022839384e+02 1.14 9.204882348e+01 1.16 8.280830535e+01 1.18 7.444849395e+01 1.20 6.685946580e+01 1.22 5.991176036e+01 1.24 5.354177692e+01 1.26 4.772414810e+01 1.28 4.242797429e+01 1.30 3.762261271e+01 1.32 3.327806391e+01 1.34 2.936900898e+01 1.36 2.586570939e+01 1.38 2.273330138e+01 1.40 1.993694843e+01 1.42 1.743960941e+01 1.44 1.520356939e+01 1.46 1.318950121e+01 1.48 1.136292811e+01 1.50 9.697911735e+00 1.52 8.179990981e+00 1.54 6.804879530e+00 1.56 5.566637158e+00 1.58 4.455118178e+00 1.60 3.455475706e+00 1.62 2.553218645e+00 1.64 1.737357105e+00 1.66 1.001669743e+00 1.68 3.470310789e-01 1.70 -2.288447559e-01 1.72 -7.363351753e-01 1.74 -1.180976391e+00 1.76 -1.568561172e+00 1.78 -1.904830324e+00 1.80 -2.195463644e+00 1.82 -2.445138986e+00 1.84 -2.657897799e+00 1.86 -2.834773793e+00 1.88 -2.976143348e+00 1.90 -3.083984407e+00 1.92 -3.160761029e+00 1.94 -3.209742627e+00 1.96 -3.234534638e+00 1.98 -3.238668202e+00 2.00 -3.225582702e+00 2.02 -3.199161247e+00 2.04 -3.163469887e+00 2.06 -3.121845712e+00 2.08 -3.077520568e+00 2.10 -3.032584818e+00 2.12 -2.989032668e+00 2.14 -2.945691103e+00 2.16 -2.901433576e+00 2.18 -2.855189558e+00 2.20 -2.806346241e+00 2.22 -2.754661643e+00 2.24 -2.700326353e+00 2.26 -2.643586547e+00 2.28 -2.584530584e+00 2.30 -2.523052378e+00 2.32 -2.459010168e+00 2.34 -2.392221959e+00 2.36 -2.322905988e+00 2.38 -2.251559149e+00 2.40 -2.178674633e+00 2.42 -2.104810402e+00 2.44 -2.030802087e+00 2.46 -1.957466262e+00 2.48 -1.885566497e+00 2.50 -1.815854375e+00 2.52 -1.749069203e+00 2.54 -1.685937311e+00 2.56 -1.627171247e+00 2.58 -1.571696133e+00 2.60 -1.523333810e+00 2.62 -1.479549082e+00 2.64 -1.439529081e+00 2.66 -1.402420038e+00 2.68 -1.367366045e+00 2.70 -1.333512095e+00 2.72 -1.300254556e+00 2.74 -1.267443527e+00 2.76 -1.234976037e+00 2.78 -1.202748665e+00 2.80 -1.170646885e+00 2.82 -1.138548709e+00 2.84 -1.106337607e+00 2.86 -1.073849352e+00 2.88 -1.040909326e+00 2.90 -1.007340907e+00 2.92 -9.729656141e-01 2.94 -9.376032354e-01 2.96 -9.011378027e-01 2.98 -8.636921407e-01 3.00 -8.254425413e-01 3.02 -7.865641104e-01 3.04 -7.472309050e-01 3.06 -7.076160726e-01 3.08 -6.678919940e-01 3.10 -6.282304306e-01 3.12 -5.888026657e-01 3.14 -5.497675803e-01 3.16 -5.112495543e-01 3.18 -4.733669729e-01 3.20 -4.362261366e-01 3.22 -3.998373731e-01 3.24 -3.641664788e-01 3.26 -3.291801120e-01 3.28 -2.948464426e-01 3.30 -2.611377801e-01 3.32 -2.280909859e-01 3.34 -1.958158718e-01 3.36 -1.644300769e-01 3.38 -1.340563958e-01 3.40 -1.048241497e-01 3.42 -7.687182340e-02 3.44 -5.035242651e-02 3.46 -2.543174965e-02 3.48 -2.286056223e-03 3.50 1.889826208e-02 3.52 3.795067949e-02 3.54 5.481316885e-02 3.56 6.861383278e-02 3.58 7.948737489e-02 3.60 8.837107356e-02 3.62 9.540647576e-02 3.64 1.471114271e-01 3.66 1.485501302e-01 3.68 1.485950321e-01 3.70 1.474015907e-01 3.72 1.451248668e-01 3.74 1.419195140e-01 3.76 1.379397867e-01 3.78 1.333395769e-01 3.80 1.282724907e-01 3.82 1.228895980e-01 3.84 1.172800000e-01 3.86 1.114668669e-01 3.88 1.054709704e-01 3.90 9.931456600e-02 3.92 9.302224393e-02 3.94 8.662200103e-02 3.96 8.014648531e-02 3.98 7.363424521e-02 4.00 6.713191920e-02 4.02 6.070200410e-02 4.04 5.441511220e-02 4.06 4.834166552e-02 4.08 4.254464802e-02 4.10 3.707484940e-02 4.12 3.197301961e-02 4.14 2.727621400e-02 4.16 2.302102237e-02 4.18 1.922784614e-02 4.20 1.587595196e-02 4.22 1.293814465e-02 4.24 1.038714199e-02 4.26 8.195639993e-03 4.28 6.336334695e-03 4.30 4.781922115e-03 4.32 3.505098277e-03 4.34 2.478559206e-03 4.36 1.675000924e-03 4.38 1.067119456e-03 4.40 6.276108239e-04 4.42 3.291710526e-04 4.44 1.444961654e-04 4.46 4.628218594e-05 4.48 7.225137753e-06 4.50 2.104450023e-08 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 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