# 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 = ClCs2Li # 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 1.480015580e+05 1.480015580e+05 1.32 nan nan 1.34 1.045165829e+05 1.045165829e+05 1.36 8.817061652e+04 8.817061652e+04 1.38 7.456551269e+04 7.456551269e+04 1.40 6.321156949e+04 6.321156949e+04 1.42 5.371189509e+04 5.371189509e+04 1.44 4.574364712e+04 4.574364712e+04 1.46 3.904383248e+04 3.904383248e+04 1.48 3.339696485e+04 3.339696485e+04 1.50 2.862681511e+04 2.862681511e+04 1.52 2.458805059e+04 2.458805059e+04 1.54 2.116109102e+04 2.116109102e+04 1.56 1.824703576e+04 1.824703576e+04 1.58 1.576376946e+04 1.576376946e+04 1.60 1.364350542e+04 1.364350542e+04 1.62 1.182959532e+04 1.182959532e+04 1.64 1.027462950e+04 1.027462950e+04 1.66 8.939230399e+03 8.939230399e+03 1.68 7.790241614e+03 7.790241614e+03 1.70 6.799868804e+03 6.799868804e+03 1.72 5.944703860e+03 5.944703860e+03 1.74 5.205056156e+03 5.205056156e+03 1.76 4.564257279e+03 4.564257279e+03 1.78 4.008145468e+03 4.008145468e+03 1.80 3.524728700e+03 3.524728700e+03 1.82 3.103880097e+03 3.103880097e+03 1.84 2.736939868e+03 2.736939868e+03 1.86 2.416534210e+03 2.416534210e+03 1.88 2.136311014e+03 2.136311014e+03 1.90 1.890906143e+03 1.890906143e+03 1.92 1.675699969e+03 1.675699969e+03 1.94 1.486714611e+03 1.486714611e+03 1.96 1.320530719e+03 1.320530719e+03 1.98 1.174197913e+03 1.174197913e+03 2.00 1.045174303e+03 1.045174303e+03 2.02 9.312600191e+02 9.312600191e+02 2.04 8.305740083e+02 8.305740083e+02 2.06 7.414763324e+02 7.414763324e+02 2.08 6.625411413e+02 6.625411413e+02 2.10 5.925271378e+02 5.925271378e+02 2.12 5.303292611e+02 5.303292611e+02 2.14 4.750363257e+02 4.750363257e+02 2.16 4.258322297e+02 4.258322297e+02 2.18 3.820007975e+02 3.820007975e+02 2.20 3.429156101e+02 3.429156101e+02 2.22 3.080283176e+02 3.080283176e+02 2.24 2.768579610e+02 2.768579610e+02 2.26 2.489825251e+02 2.489825251e+02 2.28 2.240200544e+02 2.240200544e+02 2.30 2.016554849e+02 2.016554849e+02 2.32 1.816038007e+02 1.816038007e+02 2.34 1.636106389e+02 1.636106389e+02 2.36 1.474529140e+02 1.474529140e+02 2.38 1.329320389e+02 1.329320389e+02 2.40 1.198722360e+02 1.198722360e+02 2.42 1.081182531e+02 1.081182531e+02 2.44 9.753194851e+01 9.753194851e+01 2.46 8.799079741e+01 8.799079741e+01 2.48 7.938310278e+01 7.938310278e+01 2.50 7.161524201e+01 7.161524201e+01 2.52 6.460147984e+01 6.460147984e+01 2.54 5.826487568e+01 5.826487568e+01 2.56 5.253682920e+01 5.253682920e+01 2.58 4.735612191e+01 4.735612191e+01 2.60 4.266807849e+01 4.266807849e+01 2.62 3.842382612e+01 3.842382612e+01 2.64 3.457958727e+01 3.457958727e+01 2.66 3.109630980e+01 3.109630980e+01 2.68 2.793920192e+01 2.793920192e+01 2.70 2.507550993e+01 2.507550993e+01 2.72 2.247771290e+01 2.247771290e+01 2.74 2.011853225e+01 2.011853225e+01 2.76 1.797614688e+01 1.797614688e+01 2.78 1.603235080e+01 1.603235080e+01 2.80 1.426856493e+01 1.426856493e+01 2.82 1.266805513e+01 1.266805513e+01 2.84 1.121573618e+01 1.121573618e+01 2.86 9.897855064e+00 9.897855064e+00 2.88 8.702272125e+00 8.702272125e+00 2.90 7.617912232e+00 7.617912232e+00 2.92 6.634717815e+00 6.634717815e+00 2.94 5.743585139e+00 5.743585139e+00 2.96 4.936283448e+00 4.936283448e+00 2.98 4.205302387e+00 4.205302387e+00 3.00 3.543801860e+00 3.543801860e+00 3.02 2.945638193e+00 2.945638193e+00 3.04 2.405226912e+00 2.405226912e+00 3.06 1.917466731e+00 1.917466731e+00 3.08 1.477714345e+00 1.477714345e+00 3.10 1.081739790e+00 1.081739790e+00 3.12 7.249087290e-01 7.249087290e-01 3.14 4.036976980e-01 4.036976980e-01 3.16 1.159707546e-01 1.159707546e-01 3.18 -1.412367604e-01 -1.412367604e-01 3.20 -3.706384641e-01 -3.706384641e-01 3.22 -5.748332948e-01 -5.748332948e-01 3.24 -7.560289743e-01 -7.560289743e-01 3.26 -9.161786856e-01 -9.161786856e-01 3.28 -1.057167683e+00 -1.057167683e+00 3.30 -1.180752110e+00 -1.180752110e+00 3.32 -1.288531296e+00 -1.288531296e+00 3.34 -1.381966621e+00 -1.381966621e+00 3.36 -1.462392224e+00 -1.462392224e+00 3.38 -1.531029719e+00 -1.531029719e+00 3.40 -1.588997666e+00 -1.588997666e+00 3.42 -1.637320037e+00 -1.637320037e+00 3.44 -1.676933807e+00 -1.676933807e+00 3.46 -1.708695756e+00 -1.708695756e+00 3.48 -1.733452653e+00 -1.733452653e+00 3.50 -1.751882600e+00 -1.751882600e+00 3.52 -1.764591968e+00 -1.764591968e+00 3.54 -1.772174779e+00 -1.772174779e+00 3.56 -1.775170293e+00 -1.775170293e+00 3.58 -1.774067051e+00 -1.774067051e+00 3.60 -1.769390750e+00 -1.769390750e+00 3.62 -1.761442973e+00 -1.761442973e+00 3.64 -1.750580078e+00 -1.750580078e+00 3.66 -1.737126184e+00 -1.737126184e+00 3.68 -1.721371711e+00 -1.721371711e+00 3.70 -1.703576437e+00 -1.703576437e+00 3.72 -1.684290069e+00 -1.684290069e+00 3.74 -1.663449525e+00 -1.663449525e+00 3.76 -1.641129982e+00 -1.641129982e+00 3.78 -1.617504411e+00 -1.617504411e+00 3.80 -1.592727338e+00 -1.592727338e+00 3.82 -1.566935129e+00 -1.566935129e+00 3.84 -1.540307531e+00 -1.540307531e+00 3.86 -1.512893317e+00 -1.512893317e+00 3.88 -1.484789245e+00 -1.484789245e+00 3.90 -1.456113469e+00 -1.456113469e+00 3.92 -1.427054118e+00 -1.427054118e+00 3.94 -1.397537824e+00 -1.397537824e+00 3.96 -1.367639107e+00 -1.367639107e+00 3.98 -1.337426551e+00 -1.337426551e+00 4.00 -1.306963522e+00 -1.306963522e+00 4.02 -1.276308849e+00 -1.276308849e+00 4.04 -1.245747945e+00 -1.245747945e+00 4.06 -1.215081591e+00 -1.215081591e+00 4.08 -1.184328561e+00 -1.184328561e+00 4.10 -1.153543285e+00 -1.153543285e+00 4.12 -1.122776143e+00 -1.122776143e+00 4.14 -1.092073851e+00 -1.092073851e+00 4.16 -1.061479812e+00 -1.061479812e+00 4.18 -1.031034426e+00 -1.031034426e+00 4.20 -1.000775362e+00 -1.000775362e+00 4.22 -9.707377992e-01 -9.707377992e-01 4.24 -9.409546351e-01 -9.409546351e-01 4.26 -9.114566638e-01 -9.114566638e-01 4.28 -8.822727299e-01 -8.822727299e-01 4.30 -8.534298571e-01 -8.534298571e-01 4.32 -8.249533559e-01 -8.249533559e-01 4.34 -7.968668619e-01 -7.968668619e-01 4.36 -7.691925499e-01 -7.691925499e-01 4.38 -7.419510766e-01 -7.419510766e-01 4.40 -7.151616273e-01 -7.151616273e-01 4.42 -6.888419735e-01 -6.888419735e-01 4.44 -6.630085003e-01 -6.630085003e-01 4.46 -6.376762283e-01 -6.376762283e-01 4.48 -6.128588321e-01 -6.128588321e-01 4.50 -5.885686548e-01 -5.885686548e-01 4.52 -5.648167228e-01 -5.648167228e-01 4.54 -5.416127596e-01 -5.416127596e-01 4.56 -5.189652020e-01 -5.189652020e-01 4.58 -4.968812168e-01 -4.968812168e-01 4.60 -4.753667218e-01 -4.753667218e-01 4.62 -4.544259995e-01 -4.544259995e-01 4.64 -4.340591564e-01 -4.340591564e-01 4.66 -4.142728174e-01 -4.142728174e-01 4.68 -3.950674037e-01 -3.950674037e-01 4.70 -3.764438542e-01 -3.764438542e-01 4.72 -3.584011349e-01 -3.584011349e-01 4.74 -3.409372059e-01 -3.409372059e-01 4.76 -3.240490662e-01 -3.240490662e-01 4.78 -3.077328007e-01 -3.077328007e-01 4.80 -2.919836294e-01 -2.919836294e-01 4.82 -2.767959571e-01 -2.767959571e-01 4.84 -2.621634242e-01 -2.621634242e-01 4.86 -2.480789569e-01 -2.480789569e-01 4.88 -2.345485366e-01 -2.345485366e-01 4.90 -2.215603920e-01 -2.215603920e-01 4.92 -2.090917573e-01 -2.090917573e-01 4.94 -1.971335815e-01 -1.971335815e-01 4.96 -1.856763069e-01 -1.856763069e-01 4.98 -1.747099166e-01 -1.747099166e-01 5.00 -1.642239794e-01 -1.642239794e-01 5.02 -1.542076933e-01 -1.542076933e-01 5.04 -1.446499267e-01 -1.446499267e-01 5.06 -1.355392575e-01 -1.355392575e-01 5.08 -1.268640111e-01 -1.268640111e-01 5.10 -1.186122953e-01 -1.186122953e-01 5.12 -1.107720352e-01 -1.107720352e-01 5.14 -1.033310053e-01 -1.033310053e-01 5.16 -9.627686101e-02 -9.627686101e-02 5.18 -8.959728788e-02 -8.959728788e-02 5.20 -8.327993366e-02 -8.327993366e-02 5.22 -7.731193442e-02 -7.731193442e-02 5.24 -7.168076883e-02 -7.168076883e-02 5.26 -6.637393531e-02 -6.637393531e-02 5.28 -6.137897770e-02 -6.137897770e-02 5.30 -5.668351016e-02 -5.668351016e-02 5.32 -5.227524126e-02 -5.227524126e-02 5.34 -4.814199753e-02 -4.814199753e-02 5.36 -4.427174607e-02 -4.427174607e-02 5.38 -4.065261645e-02 -4.065261645e-02 5.40 -3.727292175e-02 -3.727292175e-02 5.42 -3.413784310e-02 -3.413784310e-02 5.44 -3.122222734e-02 -3.122222734e-02 5.46 -2.850833929e-02 -2.850833929e-02 5.48 -2.598603077e-02 -2.598603077e-02 5.50 -2.364534400e-02 -2.364534400e-02 5.52 -2.147653504e-02 -2.147653504e-02 5.54 -1.947009497e-02 -1.947009497e-02 5.56 -1.761676902e-02 -1.761676902e-02 5.58 -1.590757335e-02 -1.590757335e-02 5.60 -1.433380972e-02 -1.433380972e-02 5.62 -1.288707784e-02 -1.288707784e-02 5.64 -1.155928558e-02 -1.155928558e-02 5.66 -1.034265703e-02 -1.034265703e-02 5.68 -9.229738497e-03 -9.229738497e-03 5.70 -8.213402449e-03 -8.213402449e-03 5.72 -7.286849631e-03 -7.286849631e-03 5.74 -6.443609334e-03 -6.443609334e-03 5.76 -5.677537995e-03 -5.677537995e-03 5.78 -4.982816242e-03 -4.982816242e-03 5.80 -4.353944491e-03 -4.353944491e-03 5.82 -3.785737261e-03 -3.785737261e-03 5.84 -3.273316310e-03 -3.273316310e-03 5.86 -2.812102740e-03 -2.812102740e-03 5.88 -2.397808209e-03 -2.397808209e-03 5.90 -2.026425371e-03 -2.026425371e-03 5.92 -1.694217678e-03 -1.694217678e-03 5.94 -1.397708667e-03 -1.397708667e-03 5.96 -1.133670845e-03 -1.133670845e-03 5.98 -9.164621237e-04 -9.164621237e-04 6.00 -7.724808018e-04 -7.724808018e-04