# 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 = Cl2KLi # 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 nan nan 1.28 nan nan 1.30 1.165108553e+05 1.165108553e+05 1.32 9.603514689e+04 9.603514689e+04 1.34 7.938155949e+04 7.938155949e+04 1.36 6.579518979e+04 6.579518979e+04 1.38 5.467857712e+04 5.467857712e+04 1.40 4.555681936e+04 4.555681936e+04 1.42 3.805109003e+04 3.805109003e+04 1.44 3.185877037e+04 3.185877037e+04 1.46 2.673638196e+04 2.673638196e+04 1.48 2.248837347e+04 2.248837347e+04 1.50 1.895696854e+04 1.895696854e+04 1.52 1.601408717e+04 1.601408717e+04 1.54 1.355594455e+04 1.355594455e+04 1.56 1.149818201e+04 1.149818201e+04 1.58 9.771694888e+03 9.771694888e+03 1.60 8.320045785e+03 8.320045785e+03 1.62 7.096997444e+03 7.096997444e+03 1.64 6.064492783e+03 6.064492783e+03 1.66 5.191057139e+03 5.191057139e+03 1.68 4.450769651e+03 4.450769651e+03 1.70 3.822178283e+03 3.822178283e+03 1.72 3.287500028e+03 3.287500028e+03 1.74 2.831846798e+03 2.831846798e+03 1.76 2.442873343e+03 2.442873343e+03 1.78 2.110266907e+03 2.110266907e+03 1.80 1.825405372e+03 1.825405372e+03 1.82 1.581058740e+03 1.581058740e+03 1.84 1.371133087e+03 1.371133087e+03 1.86 1.190509572e+03 1.190509572e+03 1.88 1.034873188e+03 1.034873188e+03 1.90 9.005786595e+02 9.005786595e+02 1.92 7.845522198e+02 7.845522198e+02 1.94 6.841864201e+02 6.841864201e+02 1.96 5.972342669e+02 5.972342669e+02 1.98 5.218093220e+02 5.218093220e+02 2.00 4.563015273e+02 4.563015273e+02 2.02 3.993378530e+02 3.993378530e+02 2.04 3.497481014e+02 3.497481014e+02 2.06 3.065307196e+02 3.065307196e+02 2.08 2.688359005e+02 2.688359005e+02 2.10 2.359098923e+02 2.359098923e+02 2.12 2.071188148e+02 2.071188148e+02 2.14 1.819174824e+02 1.819174824e+02 2.16 1.598360057e+02 1.598360057e+02 2.18 1.404693542e+02 1.404693542e+02 2.20 1.234683667e+02 1.234683667e+02 2.22 1.085297542e+02 1.085297542e+02 2.24 9.539165984e+01 9.539165984e+01 2.26 8.383047914e+01 8.383047914e+01 2.28 7.364541199e+01 7.364541199e+01 2.30 6.466548351e+01 6.466548351e+01 2.32 5.674232235e+01 5.674232235e+01 2.34 4.974517749e+01 4.974517749e+01 2.36 4.356293638e+01 4.356293638e+01 2.38 3.809755182e+01 3.809755182e+01 2.40 3.326359975e+01 3.326359975e+01 2.42 2.898669454e+01 2.898669454e+01 2.44 2.520118216e+01 2.520118216e+01 2.46 2.184955350e+01 2.184955350e+01 2.48 1.888139137e+01 1.888139137e+01 2.50 1.625491034e+01 1.625491034e+01 2.52 1.392864388e+01 1.392864388e+01 2.54 1.186778070e+01 1.186778070e+01 2.56 1.004073707e+01 1.004073707e+01 2.58 8.422907209e+00 8.422907209e+00 2.60 6.991113850e+00 6.991113850e+00 2.62 5.724490609e+00 5.724490609e+00 2.64 4.604635488e+00 4.604635488e+00 2.66 3.615353635e+00 3.615353635e+00 2.68 2.742346331e+00 2.742346331e+00 2.70 1.972719565e+00 1.972719565e+00 2.72 1.295062725e+00 1.295062725e+00 2.74 6.992914976e-01 6.992914976e-01 2.76 1.763912585e-01 1.763912585e-01 2.78 -2.817436377e-01 -2.817436377e-01 2.80 -6.820359128e-01 -6.820359128e-01 2.82 -1.030850798e+00 -1.030850798e+00 2.84 -1.333436746e+00 -1.333436746e+00 2.86 -1.595703504e+00 -1.595703504e+00 2.88 -1.821718517e+00 -1.821718517e+00 2.90 -2.015398927e+00 -2.015398927e+00 2.92 -2.180316171e+00 -2.180316171e+00 2.94 -2.319564169e+00 -2.319564169e+00 2.96 -2.436054365e+00 -2.436054365e+00 2.98 -2.532272208e+00 -2.532272208e+00 3.00 -2.610412028e+00 -2.610412028e+00 3.02 -2.672413222e+00 -2.672413222e+00 3.04 -2.719989681e+00 -2.719989681e+00 3.06 -2.754671198e+00 -2.754671198e+00 3.08 -2.777804300e+00 -2.777804300e+00 3.10 -2.790550726e+00 -2.790550726e+00 3.12 -2.793972145e+00 -2.793972145e+00 3.14 -2.789113573e+00 -2.789113573e+00 3.16 -2.776713315e+00 -2.776713315e+00 3.18 -2.757544668e+00 -2.757544668e+00 3.20 -2.732313059e+00 -2.732313059e+00 3.22 -2.701665387e+00 -2.701665387e+00 3.24 -2.666199317e+00 -2.666199317e+00 3.26 -2.626470974e+00 -2.626470974e+00 3.28 -2.583026596e+00 -2.583026596e+00 3.30 -2.536742849e+00 -2.536742849e+00 3.32 -2.487640521e+00 -2.487640521e+00 3.34 -2.436077561e+00 -2.436077561e+00 3.36 -2.382495999e+00 -2.382495999e+00 3.38 -2.327273575e+00 -2.327273575e+00 3.40 -2.270799796e+00 -2.270799796e+00 3.42 -2.213495175e+00 -2.213495175e+00 3.44 -2.155701578e+00 -2.155701578e+00 3.46 -2.097724654e+00 -2.097724654e+00 3.48 -2.039850867e+00 -2.039850867e+00 3.50 -1.982340498e+00 -1.982340498e+00 3.52 -1.925427147e+00 -1.925427147e+00 3.54 -1.869317406e+00 -1.869317406e+00 3.56 -1.814190757e+00 -1.814190757e+00 3.58 -1.760199772e+00 -1.760199772e+00 3.60 -1.707470621e+00 -1.707470621e+00 3.62 -1.656103940e+00 -1.656103940e+00 3.64 -1.606245941e+00 -1.606245941e+00 3.66 -1.557878018e+00 -1.557878018e+00 3.68 -1.511024317e+00 -1.511024317e+00 3.70 -1.465699142e+00 -1.465699142e+00 3.72 -1.421980337e+00 -1.421980337e+00 3.74 -1.379773255e+00 -1.379773255e+00 3.76 -1.339026593e+00 -1.339026593e+00 3.78 -1.299700887e+00 -1.299700887e+00 3.80 -1.261750231e+00 -1.261750231e+00 3.82 -1.225125246e+00 -1.225125246e+00 3.84 -1.189768757e+00 -1.189768757e+00 3.86 -1.155620815e+00 -1.155620815e+00 3.88 -1.122620186e+00 -1.122620186e+00 3.90 -1.090705605e+00 -1.090705605e+00 3.92 -1.059816813e+00 -1.059816813e+00 3.94 -1.029895365e+00 -1.029895365e+00 3.96 -1.000885244e+00 -1.000885244e+00 3.98 -9.727332781e-01 -9.727332781e-01 4.00 -9.453894042e-01 -9.453894042e-01 4.02 -9.188067849e-01 -9.188067849e-01 4.04 -8.934031903e-01 -8.934031903e-01 4.06 -8.686371291e-01 -8.686371291e-01 4.08 -8.444126116e-01 -8.444126116e-01 4.10 -8.207134363e-01 -8.207134363e-01 4.12 -7.975230570e-01 -7.975230570e-01 4.14 -7.748246860e-01 -7.748246860e-01 4.16 -7.526013875e-01 -7.526013875e-01 4.18 -7.308361642e-01 -7.308361642e-01 4.20 -7.095120385e-01 -7.095120385e-01 4.22 -6.886121319e-01 -6.886121319e-01 4.24 -6.681197432e-01 -6.681197432e-01 4.26 -6.480184277e-01 -6.480184277e-01 4.28 -6.282920788e-01 -6.282920788e-01 4.30 -6.089250129e-01 -6.089250129e-01 4.32 -5.899088010e-01 -5.899088010e-01 4.34 -5.712705781e-01 -5.712705781e-01 4.36 -5.529369308e-01 -5.529369308e-01 4.38 -5.348966245e-01 -5.348966245e-01 4.40 -5.171389816e-01 -5.171389816e-01 4.42 -4.996541113e-01 -4.996541113e-01 4.44 -4.824313756e-01 -4.824313756e-01 4.46 -4.654627593e-01 -4.654627593e-01 4.48 -4.487436120e-01 -4.487436120e-01 4.50 -4.322700051e-01 -4.322700051e-01 4.52 -4.162130933e-01 -4.162130933e-01 4.54 -4.003689683e-01 -4.003689683e-01 4.56 -3.847372612e-01 -3.847372612e-01 4.58 -3.693205143e-01 -3.693205143e-01 4.60 -3.541224835e-01 -3.541224835e-01 4.62 -3.391478644e-01 -3.391478644e-01 4.64 -3.244004871e-01 -3.244004871e-01 4.66 -3.098907232e-01 -3.098907232e-01 4.68 -2.956269755e-01 -2.956269755e-01 4.70 -2.816186553e-01 -2.816186553e-01 4.72 -2.678760683e-01 -2.678760683e-01 4.74 -2.544102792e-01 -2.544102792e-01 4.76 -2.412329579e-01 -2.412329579e-01 4.78 -2.283562090e-01 -2.283562090e-01 4.80 -2.157923888e-01 -2.157923888e-01 4.82 -2.035539045e-01 -2.035539045e-01 4.84 -1.916527535e-01 -1.916527535e-01 4.86 -1.801011930e-01 -1.801011930e-01 4.88 -1.689106179e-01 -1.689106179e-01 4.90 -1.580916925e-01 -1.580916925e-01 4.92 -1.476541691e-01 -1.476541691e-01 4.94 -1.376067185e-01 -1.376067185e-01 4.96 -1.279567777e-01 -1.279567777e-01 4.98 -1.187104168e-01 -1.187104168e-01 5.00 -1.098722278e-01 -1.098722278e-01 5.02 -1.014452368e-01 -1.014452368e-01 5.04 -9.343084102e-02 -9.343084102e-02 5.06 -8.582877138e-02 -8.582877138e-02 5.08 -7.863708075e-02 -7.863708075e-02 5.10 -7.185215733e-02 -7.185215733e-02 5.12 -6.546876225e-02 -6.546876225e-02 5.14 -5.948008993e-02 -5.948008993e-02 5.16 -5.387784930e-02 -5.387784930e-02 5.18 -4.865236361e-02 -4.865236361e-02 5.20 -4.379268630e-02 -4.379268630e-02 5.22 -3.928673007e-02 -3.928673007e-02 5.24 -3.512140643e-02 -3.512140643e-02 5.26 -3.128277254e-02 -3.128277254e-02 5.28 -2.775618258e-02 -2.775618258e-02 5.30 -2.452644064e-02 -2.452644064e-02 5.32 -2.157795257e-02 -2.157795257e-02 5.34 -1.889487410e-02 -1.889487410e-02 5.36 -1.646125322e-02 -1.646125322e-02 5.38 -1.426116459e-02 -1.426116459e-02 5.40 -1.227883452e-02 -1.227883452e-02 5.42 -1.049875511e-02 -1.049875511e-02 5.44 -8.916480406e-03 -8.916480406e-03 5.46 -7.561566138e-03 -7.561566138e-03 5.48 -6.355875640e-03 -6.355875640e-03 5.50 -5.286852840e-03 -5.286852840e-03 5.52 -4.342498940e-03 -4.342498940e-03 5.54 -3.511416779e-03 -3.511416779e-03 5.56 -2.782844979e-03 -2.782844979e-03 5.58 -2.146680685e-03 -2.146680685e-03 5.60 -1.593491829e-03 -1.593491829e-03 5.62 -1.114519925e-03 -1.114519925e-03 5.64 -7.016744682e-04 -7.016744682e-04 5.66 -3.475200390e-04 -3.475200390e-04 5.68 -6.679538187e-05 -6.679538187e-05 5.70 2.778805237e-05 2.778805237e-05 5.72 2.576938106e-05 2.576938106e-05 5.74 2.386245855e-05 2.386245855e-05 5.76 2.206452980e-05 2.206452980e-05 5.78 2.037250055e-05 2.037250055e-05 5.80 1.878299973e-05 1.878299973e-05 5.82 1.729243619e-05 1.729243619e-05 5.84 1.589704993e-05 1.589704993e-05 5.86 1.459295827e-05 1.459295827e-05 5.88 1.337619704e-05 1.337619704e-05 5.90 1.224275726e-05 1.224275726e-05 5.92 1.118861759e-05 1.118861759e-05 5.94 1.020977273e-05 1.020977273e-05 5.96 9.302258119e-06 9.302258119e-06 5.98 8.413824766e-06 8.413824766e-06 6.00 7.467370068e-06 7.467370068e-06