# 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 = BrLiNa2 # 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 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 1.472719051e+04 1.472719051e+04 1.28 1.175292020e+04 1.175292020e+04 1.30 9.414862618e+03 9.414862618e+03 1.32 7.570137113e+03 7.570137113e+03 1.34 6.109118452e+03 6.109118452e+03 1.36 4.947850365e+03 4.947850365e+03 1.38 4.021518044e+03 4.021518044e+03 1.40 3.279935551e+03 3.279935551e+03 1.42 2.684366184e+03 2.684366184e+03 1.44 2.204346474e+03 2.204346474e+03 1.46 1.816168581e+03 1.816168581e+03 1.48 1.501323447e+03 1.501323447e+03 1.50 1.245077362e+03 1.245077362e+03 1.52 1.035881401e+03 1.035881401e+03 1.54 8.646067718e+02 8.646067718e+02 1.56 7.239615388e+02 7.239615388e+02 1.58 6.080606661e+02 6.080606661e+02 1.60 5.122842678e+02 5.122842678e+02 1.62 4.329139788e+02 4.329139788e+02 1.64 3.669570070e+02 3.669570070e+02 1.66 3.119607567e+02 3.119607567e+02 1.68 2.659702975e+02 2.659702975e+02 1.70 2.274006633e+02 2.274006633e+02 1.72 1.949731291e+02 1.949731291e+02 1.74 1.676217289e+02 1.676217289e+02 1.76 1.444865052e+02 1.444865052e+02 1.78 1.248599789e+02 1.248599789e+02 1.80 1.081624076e+02 1.081624076e+02 1.82 9.392931417e+01 9.392931417e+01 1.84 8.177634080e+01 8.177634080e+01 1.86 7.134910407e+01 7.134910407e+01 1.88 6.237791060e+01 6.237791060e+01 1.90 5.463919806e+01 5.463919806e+01 1.92 4.794699197e+01 4.794699197e+01 1.94 4.214425245e+01 4.214425245e+01 1.96 3.710123933e+01 3.710123933e+01 1.98 3.271147580e+01 3.271147580e+01 2.00 2.887310593e+01 2.887310593e+01 2.02 2.550826824e+01 2.550826824e+01 2.04 2.255085087e+01 2.255085087e+01 2.06 1.994370798e+01 1.994370798e+01 2.08 1.763918493e+01 1.763918493e+01 2.10 1.559763337e+01 1.559763337e+01 2.12 1.378477706e+01 1.378477706e+01 2.14 1.217326249e+01 1.217326249e+01 2.16 1.073474962e+01 1.073474962e+01 2.18 9.448036169e+00 9.448036169e+00 2.20 8.294899194e+00 8.294899194e+00 2.22 7.259433750e+00 7.259433750e+00 2.24 6.327954696e+00 6.327954696e+00 2.26 5.488657355e+00 5.488657355e+00 2.28 4.731342209e+00 4.731342209e+00 2.30 4.046830505e+00 4.046830505e+00 2.32 3.427740521e+00 3.427740521e+00 2.34 2.867399431e+00 2.867399431e+00 2.36 2.359963757e+00 2.359963757e+00 2.38 1.901885597e+00 1.901885597e+00 2.40 1.485904355e+00 1.485904355e+00 2.42 1.108487039e+00 1.108487039e+00 2.44 7.658221726e-01 7.658221726e-01 2.46 4.548515935e-01 4.548515935e-01 2.48 1.728212020e-01 1.728212020e-01 2.50 -8.323672958e-02 -8.323672958e-02 2.52 -3.156765720e-01 -3.156765720e-01 2.54 -5.261575033e-01 -5.261575033e-01 2.56 -7.166538988e-01 -7.166538988e-01 2.58 -8.888710576e-01 -8.888710576e-01 2.60 -1.044427274e+00 -1.044427274e+00 2.62 -1.184786872e+00 -1.184786872e+00 2.64 -1.311317236e+00 -1.311317236e+00 2.66 -1.425148146e+00 -1.425148146e+00 2.68 -1.527363886e+00 -1.527363886e+00 2.70 -1.619043402e+00 -1.619043402e+00 2.72 -1.702266550e+00 -1.702266550e+00 2.74 -1.776276604e+00 -1.776276604e+00 2.76 -1.841734896e+00 -1.841734896e+00 2.78 -1.899442057e+00 -1.899442057e+00 2.80 -1.950057247e+00 -1.950057247e+00 2.82 -1.994197531e+00 -1.994197531e+00 2.84 -2.032280614e+00 -2.032280614e+00 2.86 -2.064770820e+00 -2.064770820e+00 2.88 -2.092165683e+00 -2.092165683e+00 2.90 -2.115021106e+00 -2.115021106e+00 2.92 -2.133381808e+00 -2.133381808e+00 2.94 -2.147573181e+00 -2.147573181e+00 2.96 -2.157893303e+00 -2.157893303e+00 2.98 -2.164641554e+00 -2.164641554e+00 3.00 -2.168082383e+00 -2.168082383e+00 3.02 -2.168392969e+00 -2.168392969e+00 3.04 -2.165794837e+00 -2.165794837e+00 3.06 -2.160493682e+00 -2.160493682e+00 3.08 -2.152703001e+00 -2.152703001e+00 3.10 -2.142587703e+00 -2.142587703e+00 3.12 -2.130302477e+00 -2.130302477e+00 3.14 -2.116006729e+00 -2.116006729e+00 3.16 -2.099850845e+00 -2.099850845e+00 3.18 -2.081977080e+00 -2.081977080e+00 3.20 -2.062520309e+00 -2.062520309e+00 3.22 -2.041615458e+00 -2.041615458e+00 3.24 -2.019430482e+00 -2.019430482e+00 3.26 -1.996067181e+00 -1.996067181e+00 3.28 -1.971826789e+00 -1.971826789e+00 3.30 -1.946620971e+00 -1.946620971e+00 3.32 -1.920431910e+00 -1.920431910e+00 3.34 -1.893375943e+00 -1.893375943e+00 3.36 -1.865559849e+00 -1.865559849e+00 3.38 -1.837065389e+00 -1.837065389e+00 3.40 -1.807994122e+00 -1.807994122e+00 3.42 -1.778432795e+00 -1.778432795e+00 3.44 -1.748462322e+00 -1.748462322e+00 3.46 -1.718158271e+00 -1.718158271e+00 3.48 -1.687591036e+00 -1.687591036e+00 3.50 -1.656825995e+00 -1.656825995e+00 3.52 -1.625923638e+00 -1.625923638e+00 3.54 -1.594939696e+00 -1.594939696e+00 3.56 -1.563925260e+00 -1.563925260e+00 3.58 -1.532926910e+00 -1.532926910e+00 3.60 -1.501986854e+00 -1.501986854e+00 3.62 -1.471143084e+00 -1.471143084e+00 3.64 -1.440429553e+00 -1.440429553e+00 3.66 -1.409876373e+00 -1.409876373e+00 3.68 -1.379510033e+00 -1.379510033e+00 3.70 -1.349353644e+00 -1.349353644e+00 3.72 -1.319515187e+00 -1.319515187e+00 3.74 -1.289937888e+00 -1.289937888e+00 3.76 -1.260601988e+00 -1.260601988e+00 3.78 -1.231522929e+00 -1.231522929e+00 3.80 -1.202712732e+00 -1.202712732e+00 3.82 -1.174183603e+00 -1.174183603e+00 3.84 -1.145944839e+00 -1.145944839e+00 3.86 -1.118004288e+00 -1.118004288e+00 3.88 -1.090368658e+00 -1.090368658e+00 3.90 -1.063043773e+00 -1.063043773e+00 3.92 -1.036034798e+00 -1.036034798e+00 3.94 -1.009346438e+00 -1.009346438e+00 3.96 -9.830057421e-01 -9.830057421e-01 3.98 -9.570872214e-01 -9.570872214e-01 4.00 -9.314790985e-01 -9.314790985e-01 4.02 -9.061892357e-01 -9.061892357e-01 4.04 -8.812250846e-01 -8.812250846e-01 4.06 -8.565937653e-01 -8.565937653e-01 4.08 -8.323021223e-01 -8.323021223e-01 4.10 -8.083567582e-01 -8.083567582e-01 4.12 -7.847640989e-01 -7.847640989e-01 4.14 -7.615515170e-01 -7.615515170e-01 4.16 -7.387000840e-01 -7.387000840e-01 4.18 -7.162154128e-01 -7.162154128e-01 4.20 -6.941034627e-01 -6.941034627e-01 4.22 -6.724542741e-01 -6.724542741e-01 4.24 -6.511983832e-01 -6.511983832e-01 4.26 -6.303099667e-01 -6.303099667e-01 4.28 -6.097968638e-01 -6.097968638e-01 4.30 -5.896659142e-01 -5.896659142e-01 4.32 -5.699230037e-01 -5.699230037e-01 4.34 -5.505730321e-01 -5.505730321e-01 4.36 -5.316201729e-01 -5.316201729e-01 4.38 -5.130677471e-01 -5.130677471e-01 4.40 -4.949182653e-01 -4.949182653e-01 4.42 -4.771735042e-01 -4.771735042e-01 4.44 -4.598345481e-01 -4.598345481e-01 4.46 -4.429018305e-01 -4.429018305e-01 4.48 -4.263751748e-01 -4.263751748e-01 4.50 -4.102538331e-01 -4.102538331e-01 4.52 -3.945365250e-01 -3.945365250e-01 4.54 -3.792214740e-01 -3.792214740e-01 4.56 -3.643061767e-01 -3.643061767e-01 4.58 -3.497882689e-01 -3.497882689e-01 4.60 -3.356647008e-01 -3.356647008e-01 4.62 -3.219320565e-01 -3.219320565e-01 4.64 -3.085865904e-01 -3.085865904e-01 4.66 -2.956242556e-01 -2.956242556e-01 4.68 -2.830407314e-01 -2.830407314e-01 4.70 -2.708314488e-01 -2.708314488e-01 4.72 -2.589916142e-01 -2.589916142e-01 4.74 -2.475162325e-01 -2.475162325e-01 4.76 -2.363992364e-01 -2.363992364e-01 4.78 -2.256348917e-01 -2.256348917e-01 4.80 -2.152193220e-01 -2.152193220e-01 4.82 -2.051468847e-01 -2.051468847e-01 4.84 -1.954118276e-01 -1.954118276e-01 4.86 -1.860083022e-01 -1.860083022e-01 4.88 -1.769303757e-01 -1.769303757e-01 4.90 -1.681720419e-01 -1.681720419e-01 4.92 -1.597272309e-01 -1.597272309e-01 4.94 -1.515898175e-01 -1.515898175e-01 4.96 -1.437536293e-01 -1.437536293e-01 4.98 -1.362124530e-01 -1.362124530e-01 5.00 -1.289600406e-01 -1.289600406e-01 5.02 -1.219901151e-01 -1.219901151e-01 5.04 -1.152963744e-01 -1.152963744e-01 5.06 -1.088724965e-01 -1.088724965e-01 5.08 -1.027121426e-01 -1.027121426e-01 5.10 -9.680896123e-02 -9.680896123e-02 5.12 -9.115659135e-02 -9.115659135e-02 5.14 -8.574866570e-02 -8.574866570e-02 5.16 -8.057885525e-02 -8.057885525e-02 5.18 -7.591466629e-02 -7.591466629e-02 5.20 -7.149118299e-02 -7.149118299e-02 5.22 -6.725401761e-02 -6.725401761e-02 5.24 -6.319979736e-02 -6.319979736e-02 5.26 -5.932493920e-02 -5.932493920e-02 5.28 -5.562566640e-02 -5.562566640e-02 5.30 -5.209802508e-02 -5.209802508e-02 5.32 -4.873805668e-02 -4.873805668e-02 5.34 -4.554158337e-02 -4.554158337e-02 5.36 -4.250390708e-02 -4.250390708e-02 5.38 -3.962054198e-02 -3.962054198e-02 5.40 -3.688690674e-02 -3.688690674e-02 5.42 -3.429834077e-02 -3.429834077e-02 5.44 -3.185012024e-02 -3.185012024e-02 5.46 -2.953747373e-02 -2.953747373e-02 5.48 -2.735559755e-02 -2.735559755e-02 5.50 -2.529967057e-02 -2.529967057e-02 5.52 -2.336486860e-02 -2.336486860e-02 5.54 -2.154637826e-02 -2.154637826e-02 5.56 -1.983941018e-02 -1.983941018e-02 5.58 -1.823921169e-02 -1.823921169e-02 5.60 -1.675174910e-02 -1.675174910e-02 5.62 -1.539326045e-02 -1.539326045e-02 5.64 -1.412155348e-02 -1.412155348e-02 5.66 -1.293281875e-02 -1.293281875e-02 5.68 -1.182327117e-02 -1.182327117e-02 5.70 -1.078916305e-02 -1.078916305e-02 5.72 -9.826796087e-03 -9.826796087e-03 5.74 -8.932532469e-03 -8.932532469e-03 5.76 -8.102804922e-03 -8.102804922e-03 5.78 -7.334125744e-03 -7.334125744e-03 5.80 -6.623094846e-03 -6.623094846e-03 5.82 -5.966406791e-03 -5.966406791e-03 5.84 -5.360856863e-03 -5.360856863e-03 5.86 -4.803346184e-03 -4.803346184e-03 5.88 -4.290885914e-03 -4.290885914e-03 5.90 -3.820600578e-03 -3.820600578e-03 5.92 -3.389730551e-03 -3.389730551e-03 5.94 -2.995633751e-03 -2.995633751e-03 5.96 -2.635786590e-03 -2.635786590e-03 5.98 -2.307784238e-03 -2.307784238e-03 6.00 -2.009340237e-03 -2.009340237e-03