# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = F2IdNa # 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 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 1.701111426e+03 1.701111426e+03 1.30 1.467606948e+03 1.467606948e+03 1.32 1.270213022e+03 1.270213022e+03 1.34 1.102846482e+03 1.102846482e+03 1.36 9.604844820e+02 9.604844820e+02 1.38 8.390341065e+02 8.390341065e+02 1.40 7.351028396e+02 7.351028396e+02 1.42 6.459129176e+02 6.459129176e+02 1.44 5.691571407e+02 5.691571407e+02 1.46 5.029222466e+02 5.029222466e+02 1.48 4.456087507e+02 4.456087507e+02 1.50 3.958714200e+02 3.958714200e+02 1.52 3.525877199e+02 3.525877199e+02 1.54 3.148278902e+02 3.148278902e+02 1.56 2.818045789e+02 2.818045789e+02 1.58 2.528507683e+02 2.528507683e+02 1.60 2.274009619e+02 2.274009619e+02 1.62 2.049767761e+02 2.049767761e+02 1.64 1.851700136e+02 1.851700136e+02 1.66 1.676376779e+02 1.676376779e+02 1.68 1.520825239e+02 1.520825239e+02 1.70 1.382435050e+02 1.382435050e+02 1.72 1.259064712e+02 1.259064712e+02 1.74 1.148838371e+02 1.148838371e+02 1.76 1.050120870e+02 1.050120870e+02 1.78 9.614968059e+01 9.614968059e+01 1.80 8.817586834e+01 8.817586834e+01 1.82 8.098626878e+01 8.098626878e+01 1.84 7.448809113e+01 7.448809113e+01 1.86 6.860522872e+01 6.860522872e+01 1.88 6.326771709e+01 6.326771709e+01 1.90 5.841507909e+01 5.841507909e+01 1.92 5.399341530e+01 5.399341530e+01 1.94 4.995687792e+01 4.995687792e+01 1.96 4.626551732e+01 4.626551732e+01 1.98 4.288399805e+01 4.288399805e+01 2.00 3.978229318e+01 3.978229318e+01 2.02 3.693256728e+01 3.693256728e+01 2.04 3.431095767e+01 3.431095767e+01 2.06 3.189594488e+01 3.189594488e+01 2.08 2.966808925e+01 2.966808925e+01 2.10 2.760935732e+01 2.760935732e+01 2.12 2.570624766e+01 2.570624766e+01 2.14 2.394381150e+01 2.394381150e+01 2.16 2.231039157e+01 2.231039157e+01 2.18 2.079416702e+01 2.079416702e+01 2.20 1.938548967e+01 1.938548967e+01 2.22 1.807555769e+01 1.807555769e+01 2.24 1.685500157e+01 1.685500157e+01 2.26 1.571713009e+01 1.571713009e+01 2.28 1.465535582e+01 1.465535582e+01 2.30 1.366329969e+01 1.366329969e+01 2.32 1.273549603e+01 1.273549603e+01 2.34 1.186646764e+01 1.186646764e+01 2.36 1.105163578e+01 1.105163578e+01 2.38 1.028752053e+01 1.028752053e+01 2.40 9.571140079e+00 9.571140079e+00 2.42 8.899271083e+00 8.899271083e+00 2.44 8.269036190e+00 8.269036190e+00 2.46 7.677853137e+00 7.677853137e+00 2.48 7.123348912e+00 7.123348912e+00 2.50 6.603135639e+00 6.603135639e+00 2.52 6.115634300e+00 6.115634300e+00 2.54 5.659066466e+00 5.659066466e+00 2.56 5.231688118e+00 5.231688118e+00 2.58 4.831849760e+00 4.831849760e+00 2.60 4.457914502e+00 4.457914502e+00 2.62 4.108454533e+00 4.108454533e+00 2.64 3.782552073e+00 3.782552073e+00 2.66 3.478431309e+00 3.478431309e+00 2.68 3.195060182e+00 3.195060182e+00 2.70 2.931572568e+00 2.931572568e+00 2.72 2.686754854e+00 2.686754854e+00 2.74 2.459452024e+00 2.459452024e+00 2.76 2.248558181e+00 2.248558181e+00 2.78 2.053015951e+00 2.053015951e+00 2.80 1.871772986e+00 1.871772986e+00 2.82 1.703601231e+00 1.703601231e+00 2.84 1.547936191e+00 1.547936191e+00 2.86 1.403870108e+00 1.403870108e+00 2.88 1.270544375e+00 1.270544375e+00 2.90 1.147122960e+00 1.147122960e+00 2.92 1.032820849e+00 1.032820849e+00 2.94 9.268962716e-01 9.268962716e-01 2.96 8.286508900e-01 8.286508900e-01 2.98 7.374308278e-01 7.374308278e-01 3.00 6.526159944e-01 6.526159944e-01 3.02 5.734769064e-01 5.734769064e-01 3.04 4.996809412e-01 4.996809412e-01 3.06 4.307994846e-01 4.307994846e-01 3.08 3.663968173e-01 3.663968173e-01 3.10 3.060829312e-01 3.060829312e-01 3.12 2.495114256e-01 2.495114256e-01 3.14 1.963770402e-01 1.963770402e-01 3.16 1.464128426e-01 1.464128426e-01 3.18 9.935165799e-02 9.935165799e-02 3.20 5.499589886e-02 5.499589886e-02 3.22 1.322967090e-02 1.322967090e-02 3.24 -2.609866299e-02 -2.609866299e-02 3.26 -6.313800023e-02 -6.313800023e-02 3.28 -9.806098973e-02 -9.806098973e-02 3.30 -1.308648345e-01 -1.308648345e-01 3.32 -1.616344533e-01 -1.616344533e-01 3.34 -1.904431713e-01 -1.904431713e-01 3.36 -2.173521495e-01 -2.173521495e-01 3.38 -2.424209960e-01 -2.424209960e-01 3.40 -2.657348435e-01 -2.657348435e-01 3.42 -2.873177781e-01 -2.873177781e-01 3.44 -3.072191965e-01 -3.072191965e-01 3.46 -3.254926988e-01 -3.254926988e-01 3.48 -3.421930149e-01 -3.421930149e-01 3.50 -3.578848230e-01 -3.578848230e-01 3.52 -3.720342696e-01 -3.720342696e-01 3.54 -3.846738154e-01 -3.846738154e-01 3.56 -3.958884969e-01 -3.958884969e-01 3.58 -4.057612020e-01 -4.057612020e-01 3.60 -4.143732902e-01 -4.143732902e-01 3.62 -4.218048281e-01 -4.218048281e-01 3.64 -4.281347039e-01 -4.281347039e-01 3.66 -4.334406309e-01 -4.334406309e-01 3.68 -4.378030022e-01 -4.378030022e-01 3.70 -4.415461248e-01 -4.415461248e-01 3.72 -4.444367337e-01 -4.444367337e-01 3.74 -4.465549300e-01 -4.465549300e-01 3.76 -4.479775248e-01 -4.479775248e-01 3.78 -4.487775391e-01 -4.487775391e-01 3.80 -4.490239927e-01 -4.490239927e-01 3.82 -4.487817059e-01 -4.487817059e-01 3.84 -4.481111240e-01 -4.481111240e-01 3.86 -4.470681772e-01 -4.470681772e-01 3.88 -4.457041820e-01 -4.457041820e-01 3.90 -4.440657915e-01 -4.440657915e-01 3.92 -4.421949997e-01 -4.421949997e-01 3.94 -4.401292006e-01 -4.401292006e-01 3.96 -4.379121738e-01 -4.379121738e-01 3.98 -4.356078606e-01 -4.356078606e-01 4.00 -4.331830989e-01 -4.331830989e-01 4.02 -4.306603413e-01 -4.306603413e-01 4.04 -4.280582520e-01 -4.280582520e-01 4.06 -4.253920564e-01 -4.253920564e-01 4.08 -4.226739076e-01 -4.226739076e-01 4.10 -4.199132613e-01 -4.199132613e-01 4.12 -4.171172510e-01 -4.171172510e-01 4.14 -4.142910532e-01 -4.142910532e-01 4.16 -4.114382362e-01 -4.114382362e-01 4.18 -4.085610866e-01 -4.085610866e-01 4.20 -4.056609061e-01 -4.056609061e-01 4.22 -4.027382764e-01 -4.027382764e-01 4.24 -3.997932885e-01 -3.997932885e-01 4.26 -3.968257352e-01 -3.968257352e-01 4.28 -3.938352661e-01 -3.938352661e-01 4.30 -3.908215072e-01 -3.908215072e-01 4.32 -3.877840993e-01 -3.877840993e-01 4.34 -3.847228913e-01 -3.847228913e-01 4.36 -3.816378347e-01 -3.816378347e-01 4.38 -3.785295683e-01 -3.785295683e-01 4.40 -3.753978573e-01 -3.753978573e-01 4.42 -3.722427250e-01 -3.722427250e-01 4.44 -3.690645351e-01 -3.690645351e-01 4.46 -3.658636377e-01 -3.658636377e-01 4.48 -3.626403129e-01 -3.626403129e-01 4.50 -3.594821846e-01 -3.594821846e-01 4.52 -3.565080762e-01 -3.565080762e-01 4.54 -3.534657737e-01 -3.534657737e-01 4.56 -3.503594192e-01 -3.503594192e-01 4.58 -3.471946353e-01 -3.471946353e-01 4.60 -3.439750468e-01 -3.439750468e-01 4.62 -3.407032909e-01 -3.407032909e-01 4.64 -3.373810959e-01 -3.373810959e-01 4.66 -3.340093513e-01 -3.340093513e-01 4.68 -3.305881806e-01 -3.305881806e-01 4.70 -3.271170189e-01 -3.271170189e-01 4.72 -3.235946919e-01 -3.235946919e-01 4.74 -3.200194989e-01 -3.200194989e-01 4.76 -3.163892949e-01 -3.163892949e-01 4.78 -3.127015751e-01 -3.127015751e-01 4.80 -3.089535585e-01 -3.089535585e-01 4.82 -3.051422700e-01 -3.051422700e-01 4.84 -3.012646222e-01 -3.012646222e-01 4.86 -2.974132891e-01 -2.974132891e-01 4.88 -2.935181609e-01 -2.935181609e-01 4.90 -2.895312898e-01 -2.895312898e-01 4.92 -2.854515924e-01 -2.854515924e-01 4.94 -2.812780861e-01 -2.812780861e-01 4.96 -2.770099226e-01 -2.770099226e-01 4.98 -2.726464105e-01 -2.726464105e-01 5.00 -2.681874534e-01 -2.681874534e-01 5.02 -2.636331215e-01 -2.636331215e-01 5.04 -2.589838842e-01 -2.589838842e-01 5.06 -2.542406517e-01 -2.542406517e-01 5.08 -2.494048107e-01 -2.494048107e-01 5.10 -2.444782532e-01 -2.444782532e-01 5.12 -2.394633994e-01 -2.394633994e-01 5.14 -2.343632136e-01 -2.343632136e-01 5.16 -2.291812139e-01 -2.291812139e-01 5.18 -2.239214758e-01 -2.239214758e-01 5.20 -2.185886307e-01 -2.185886307e-01 5.22 -2.132647207e-01 -2.132647207e-01 5.24 -2.078845196e-01 -2.078845196e-01 5.26 -2.024355451e-01 -2.024355451e-01 5.28 -1.969260708e-01 -1.969260708e-01 5.30 -1.913646637e-01 -1.913646637e-01 5.32 -1.857601604e-01 -1.857601604e-01 5.34 -1.801216378e-01 -1.801216378e-01 5.36 -1.744583809e-01 -1.744583809e-01 5.38 -1.687798457e-01 -1.687798457e-01 5.40 -1.630956193e-01 -1.630956193e-01 5.42 -1.574153771e-01 -1.574153771e-01 5.44 -1.517488372e-01 -1.517488372e-01 5.46 -1.461057126e-01 -1.461057126e-01 5.48 -1.404956626e-01 -1.404956626e-01 5.50 -1.349282428e-01 -1.349282428e-01 5.52 -1.294128550e-01 -1.294128550e-01 5.54 -1.239586971e-01 -1.239586971e-01 5.56 -1.185747139e-01 -1.185747139e-01 5.58 -1.132695497e-01 -1.132695497e-01 5.60 -1.080515023e-01 -1.080515023e-01 5.62 -1.029284794e-01 -1.029284794e-01 5.64 -9.790795844e-02 -9.790795844e-02 5.66 -9.299694925e-02 -9.299694925e-02 5.68 -8.820196074e-02 -8.820196074e-02 5.70 -8.352897149e-02 -8.352897149e-02 5.72 -7.898340478e-02 -7.898340478e-02 5.74 -7.457012198e-02 -7.457012198e-02 5.76 -7.029341363e-02 -7.029341363e-02 5.78 -6.615687198e-02 -6.615687198e-02 5.80 -6.216354383e-02 -6.216354383e-02 5.82 -5.831586586e-02 -5.831586586e-02 5.84 -5.461566806e-02 -5.461566806e-02 5.86 -5.106418172e-02 -5.106418172e-02 5.88 -4.766205174e-02 -4.766205174e-02 5.90 -4.440935308e-02 -4.440935308e-02 5.92 -4.130561104e-02 -4.130561104e-02 5.94 -3.834982499e-02 -3.834982499e-02 5.96 -3.554049527e-02 -3.554049527e-02 5.98 -3.287565279e-02 -3.287565279e-02 6.00 -3.035289101e-02 -3.035289101e-02