# 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 = Cl2KRb # 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 2.070986100e+06 2.070986100e+06 1.32 nan nan 1.34 nan nan 1.36 1.043877561e+06 1.043877561e+06 1.38 8.364503147e+05 8.364503147e+05 1.40 6.724221040e+05 6.724221040e+05 1.42 5.422683362e+05 5.422683362e+05 1.44 4.386503305e+05 4.386503305e+05 1.46 3.558908164e+05 3.558908164e+05 1.48 2.895829509e+05 2.895829509e+05 1.50 2.362942806e+05 2.362942806e+05 1.52 1.933406438e+05 1.933406438e+05 1.54 1.586171935e+05 1.586171935e+05 1.56 1.304681963e+05 1.304681963e+05 1.58 1.075858432e+05 1.075858432e+05 1.60 8.893491318e+04 8.893491318e+04 1.62 7.369339619e+04 7.369339619e+04 1.64 6.120643559e+04 6.120643559e+04 1.66 5.095067121e+04 5.095067121e+04 1.68 4.250707078e+04 4.250707078e+04 1.70 3.553914967e+04 3.553914967e+04 1.72 2.977581925e+04 2.977581925e+04 1.74 2.499800056e+04 2.499800056e+04 1.76 2.102851633e+04 2.102851633e+04 1.78 1.772357222e+04 1.772357222e+04 1.80 1.496622450e+04 1.496622450e+04 1.82 1.266102500e+04 1.266102500e+04 1.84 1.072998297e+04 1.072998297e+04 1.86 9.109230556e+03 9.109230556e+03 1.88 7.746337280e+03 7.746337280e+03 1.90 6.598179020e+03 6.598179020e+03 1.92 5.629180430e+03 5.629180430e+03 1.94 4.809964378e+03 4.809964378e+03 1.96 4.116150542e+03 4.116150542e+03 1.98 3.527556525e+03 3.527556525e+03 2.00 3.027410282e+03 3.027410282e+03 2.02 2.601774192e+03 2.601774192e+03 2.04 2.238952550e+03 2.238952550e+03 2.06 1.929203840e+03 1.929203840e+03 2.08 1.664390914e+03 1.664390914e+03 2.10 1.437644304e+03 1.437644304e+03 2.12 1.243216295e+03 1.243216295e+03 2.14 1.076269562e+03 1.076269562e+03 2.16 9.327312794e+02 9.327312794e+02 2.18 8.091603984e+02 8.091603984e+02 2.20 7.026341909e+02 7.026341909e+02 2.22 6.106849292e+02 6.106849292e+02 2.24 5.312199504e+02 5.312199504e+02 2.26 4.624679391e+02 4.624679391e+02 2.28 4.029097819e+02 4.029097819e+02 2.30 3.512572970e+02 3.512572970e+02 2.32 3.064120067e+02 3.064120067e+02 2.34 2.674330852e+02 2.674330852e+02 2.36 2.335219443e+02 2.335219443e+02 2.38 2.039880188e+02 2.039880188e+02 2.40 1.782401930e+02 1.782401930e+02 2.42 1.557719142e+02 1.557719142e+02 2.44 1.361476479e+02 1.361476479e+02 2.46 1.189924668e+02 1.189924668e+02 2.48 1.039832654e+02 1.039832654e+02 2.50 9.084591829e+01 9.084591829e+01 2.52 7.933473223e+01 7.933473223e+01 2.54 6.924035031e+01 6.924035031e+01 2.56 6.038130121e+01 6.038130121e+01 2.58 5.260280186e+01 5.260280186e+01 2.60 4.576951545e+01 4.576951545e+01 2.62 3.976672909e+01 3.976672909e+01 2.64 3.448804684e+01 3.448804684e+01 2.66 2.984429791e+01 2.984429791e+01 2.68 2.575789703e+01 2.575789703e+01 2.70 2.216106996e+01 2.216106996e+01 2.72 1.899448091e+01 1.899448091e+01 2.74 1.620636476e+01 1.620636476e+01 2.76 1.375141181e+01 1.375141181e+01 2.78 1.158992372e+01 1.158992372e+01 2.80 9.686803335e+00 9.686803335e+00 2.82 8.011804650e+00 8.011804650e+00 2.84 6.538988281e+00 6.538988281e+00 2.86 5.243641814e+00 5.243641814e+00 2.88 4.105119085e+00 4.105119085e+00 2.90 3.105212897e+00 3.105212897e+00 2.92 2.227845383e+00 2.227845383e+00 2.94 1.459046859e+00 1.459046859e+00 2.96 7.861477264e-01 7.861477264e-01 2.98 1.987517604e-01 1.987517604e-01 3.00 -3.136614445e-01 -3.136614445e-01 3.02 -7.594300881e-01 -7.594300881e-01 3.04 -1.146054131e+00 -1.146054131e+00 3.06 -1.480164433e+00 -1.480164433e+00 3.08 -1.767607594e+00 -1.767607594e+00 3.10 -2.013497607e+00 -2.013497607e+00 3.12 -2.222413555e+00 -2.222413555e+00 3.14 -2.398411855e+00 -2.398411855e+00 3.16 -2.545080768e+00 -2.545080768e+00 3.18 -2.665629196e+00 -2.665629196e+00 3.20 -2.762898010e+00 -2.762898010e+00 3.22 -2.839395199e+00 -2.839395199e+00 3.24 -2.897395024e+00 -2.897395024e+00 3.26 -2.938939165e+00 -2.938939165e+00 3.28 -2.965849979e+00 -2.965849979e+00 3.30 -2.980134270e+00 -2.980134270e+00 3.32 -2.982960367e+00 -2.982960367e+00 3.34 -2.975604124e+00 -2.975604124e+00 3.36 -2.959325089e+00 -2.959325089e+00 3.38 -2.935173816e+00 -2.935173816e+00 3.40 -2.904187441e+00 -2.904187441e+00 3.42 -2.867451494e+00 -2.867451494e+00 3.44 -2.825828581e+00 -2.825828581e+00 3.46 -2.780087366e+00 -2.780087366e+00 3.48 -2.730933496e+00 -2.730933496e+00 3.50 -2.679016149e+00 -2.679016149e+00 3.52 -2.624913091e+00 -2.624913091e+00 3.54 -2.569074868e+00 -2.569074868e+00 3.56 -2.511989407e+00 -2.511989407e+00 3.58 -2.454096365e+00 -2.454096365e+00 3.60 -2.395782619e+00 -2.395782619e+00 3.62 -2.337383194e+00 -2.337383194e+00 3.64 -2.279085930e+00 -2.279085930e+00 3.66 -2.221122245e+00 -2.221122245e+00 3.68 -2.163686718e+00 -2.163686718e+00 3.70 -2.106940490e+00 -2.106940490e+00 3.72 -2.051014651e+00 -2.051014651e+00 3.74 -1.996013579e+00 -1.996013579e+00 3.76 -1.942018167e+00 -1.942018167e+00 3.78 -1.889084350e+00 -1.889084350e+00 3.80 -1.837255766e+00 -1.837255766e+00 3.82 -1.786566306e+00 -1.786566306e+00 3.84 -1.737031767e+00 -1.737031767e+00 3.86 -1.688657931e+00 -1.688657931e+00 3.88 -1.641442531e+00 -1.641442531e+00 3.90 -1.595376943e+00 -1.595376943e+00 3.92 -1.550447637e+00 -1.550447637e+00 3.94 -1.506637372e+00 -1.506637372e+00 3.96 -1.463926176e+00 -1.463926176e+00 3.98 -1.422292118e+00 -1.422292118e+00 4.00 -1.381710955e+00 -1.381710955e+00 4.02 -1.342159202e+00 -1.342159202e+00 4.04 -1.304073842e+00 -1.304073842e+00 4.06 -1.266928612e+00 -1.266928612e+00 4.08 -1.230639498e+00 -1.230639498e+00 4.10 -1.195199302e+00 -1.195199302e+00 4.12 -1.160597763e+00 -1.160597763e+00 4.14 -1.126821911e+00 -1.126821911e+00 4.16 -1.093856396e+00 -1.093856396e+00 4.18 -1.061683789e+00 -1.061683789e+00 4.20 -1.030284878e+00 -1.030284878e+00 4.22 -9.996389416e-01 -9.996389416e-01 4.24 -9.697240061e-01 -9.697240061e-01 4.26 -9.405170997e-01 -9.405170997e-01 4.28 -9.119944924e-01 -9.119944924e-01 4.30 -8.841319290e-01 -8.841319290e-01 4.32 -8.569116033e-01 -8.569116033e-01 4.34 -8.303508510e-01 -8.303508510e-01 4.36 -8.043654400e-01 -8.043654400e-01 4.38 -7.789329686e-01 -7.789329686e-01 4.40 -7.540313691e-01 -7.540313691e-01 4.42 -7.296391238e-01 -7.296391238e-01 4.44 -7.057301809e-01 -7.057301809e-01 4.46 -6.822847795e-01 -6.822847795e-01 4.48 -6.592913181e-01 -6.592913181e-01 4.50 -6.367795250e-01 -6.367795250e-01 4.52 -6.146934659e-01 -6.146934659e-01 4.54 -5.930003550e-01 -5.930003550e-01 4.56 -5.716894465e-01 -5.716894465e-01 4.58 -5.507516068e-01 -5.507516068e-01 4.60 -5.301794058e-01 -5.301794058e-01 4.62 -5.099667186e-01 -5.099667186e-01 4.64 -4.901057426e-01 -4.901057426e-01 4.66 -4.705990907e-01 -4.705990907e-01 4.68 -4.514468415e-01 -4.514468415e-01 4.70 -4.326503117e-01 -4.326503117e-01 4.72 -4.142124367e-01 -4.142124367e-01 4.74 -3.961376492e-01 -3.961376492e-01 4.76 -3.784317327e-01 -3.784317327e-01 4.78 -3.611016515e-01 -3.611016515e-01 4.80 -3.441553608e-01 -3.441553608e-01 4.82 -3.276015933e-01 -3.276015933e-01 4.84 -3.114493793e-01 -3.114493793e-01 4.86 -2.957086912e-01 -2.957086912e-01 4.88 -2.803892901e-01 -2.803892901e-01 4.90 -2.655008236e-01 -2.655008236e-01 4.92 -2.510526024e-01 -2.510526024e-01 4.94 -2.370533884e-01 -2.370533884e-01 4.96 -2.235107251e-01 -2.235107251e-01 4.98 -2.104320910e-01 -2.104320910e-01 5.00 -1.978236066e-01 -1.978236066e-01 5.02 -1.856900154e-01 -1.856900154e-01 5.04 -1.740347076e-01 -1.740347076e-01 5.06 -1.628596283e-01 -1.628596283e-01 5.08 -1.521652116e-01 -1.521652116e-01 5.10 -1.419503417e-01 -1.419503417e-01 5.12 -1.322123382e-01 -1.322123382e-01 5.14 -1.229469685e-01 -1.229469685e-01 5.16 -1.141484812e-01 -1.141484812e-01 5.18 -1.058096629e-01 -1.058096629e-01 5.20 -9.792191349e-02 -9.792191349e-02 5.22 -9.047533863e-02 -9.047533863e-02 5.24 -8.345885611e-02 -8.345885611e-02 5.26 -7.686031404e-02 -7.686031404e-02 5.28 -7.066661746e-02 -7.066661746e-02 5.30 -6.486386073e-02 -6.486386073e-02 5.32 -5.943746310e-02 -5.943746310e-02 5.34 -5.437230481e-02 -5.437230481e-02 5.36 -4.965286133e-02 -4.965286133e-02 5.38 -4.526333378e-02 -4.526333378e-02 5.40 -4.118777352e-02 -4.118777352e-02 5.42 -3.741019948e-02 -3.741019948e-02 5.44 -3.392539606e-02 -3.392539606e-02 5.46 -3.076188551e-02 -3.076188551e-02 5.48 -2.784019958e-02 -2.784019958e-02 5.50 -2.514621330e-02 -2.514621330e-02 5.52 -2.266611495e-02 -2.266611495e-02 5.54 -2.038647328e-02 -2.038647328e-02 5.56 -1.829429119e-02 -1.829429119e-02 5.58 -1.637704908e-02 -1.637704908e-02 5.60 -1.462273842e-02 -1.462273842e-02 5.62 -1.301988634e-02 -1.301988634e-02 5.64 -1.155757190e-02 -1.155757190e-02 5.66 -1.022543498e-02 -1.022543498e-02 5.68 -9.013678581e-03 -9.013678581e-03 5.70 -8.046117239e-03 -8.046117239e-03 5.72 -7.262951885e-03 -7.262951885e-03 5.74 -6.539878212e-03 -6.539878212e-03 5.76 -5.873668294e-03 -5.873668294e-03 5.78 -5.261131303e-03 -5.261131303e-03 5.80 -4.699128044e-03 -4.699128044e-03 5.82 -4.184584043e-03 -4.184584043e-03 5.84 -3.714501181e-03 -3.714501181e-03 5.86 -3.285967862e-03 -3.285967862e-03 5.88 -2.896167747e-03 -2.896167747e-03 5.90 -2.542387075e-03 -2.542387075e-03 5.92 -2.222020627e-03 -2.222020627e-03 5.94 -1.932576378e-03 -1.932576378e-03 5.96 -1.671678924e-03 -1.671678924e-03 5.98 -1.437071744e-03 -1.437071744e-03 6.00 -1.226618383e-03 -1.226618383e-03