# 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 = Br2ClF # 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 7.526580348e+02 7.526580348e+02 1.24 7.095740744e+02 7.095740744e+02 1.26 6.693449485e+02 6.693449485e+02 1.28 6.317456879e+02 6.317456879e+02 1.30 5.965679884e+02 5.965679884e+02 1.32 5.636313094e+02 5.636313094e+02 1.34 5.327612510e+02 5.327612510e+02 1.36 5.037997391e+02 5.037997391e+02 1.38 4.766097120e+02 4.766097120e+02 1.40 4.510639004e+02 4.510639004e+02 1.42 4.270448292e+02 4.270448292e+02 1.44 4.044486170e+02 4.044486170e+02 1.46 3.831791211e+02 3.831791211e+02 1.48 3.631519631e+02 3.631519631e+02 1.50 3.442877094e+02 3.442877094e+02 1.52 3.265076803e+02 3.265076803e+02 1.54 3.097383215e+02 3.097383215e+02 1.56 2.939214189e+02 2.939214189e+02 1.58 2.789908681e+02 2.789908681e+02 1.60 2.648885807e+02 2.648885807e+02 1.62 2.515602424e+02 2.515602424e+02 1.64 2.389539529e+02 2.389539529e+02 1.66 2.270214239e+02 2.270214239e+02 1.68 2.157241631e+02 2.157241631e+02 1.70 2.050229247e+02 2.050229247e+02 1.72 1.948802776e+02 1.948802776e+02 1.74 1.852642808e+02 1.852642808e+02 1.76 1.761450491e+02 1.761450491e+02 1.78 1.674944550e+02 1.674944550e+02 1.80 1.592864108e+02 1.592864108e+02 1.82 1.514972666e+02 1.514972666e+02 1.84 1.441062505e+02 1.441062505e+02 1.86 1.370936957e+02 1.370936957e+02 1.88 1.304397481e+02 1.304397481e+02 1.90 1.241231618e+02 1.241231618e+02 1.92 1.181284287e+02 1.181284287e+02 1.94 1.124383665e+02 1.124383665e+02 1.96 1.070360862e+02 1.070360862e+02 1.98 1.019037458e+02 1.019037458e+02 2.00 9.702698203e+01 9.702698203e+01 2.02 9.239298991e+01 9.239298991e+01 2.04 8.798784662e+01 8.798784662e+01 2.06 8.379860458e+01 8.379860458e+01 2.08 7.981281815e+01 7.981281815e+01 2.10 7.601887417e+01 7.601887417e+01 2.12 7.240560585e+01 7.240560585e+01 2.14 6.896300268e+01 6.896300268e+01 2.16 6.568126657e+01 6.568126657e+01 2.18 6.255241093e+01 6.255241093e+01 2.20 5.956845048e+01 5.956845048e+01 2.22 5.672160658e+01 5.672160658e+01 2.24 5.400459947e+01 5.400459947e+01 2.26 5.140938368e+01 5.140938368e+01 2.28 4.893171716e+01 4.893171716e+01 2.30 4.656567364e+01 4.656567364e+01 2.32 4.430580158e+01 4.430580158e+01 2.34 4.214633653e+01 4.214633653e+01 2.36 4.008359238e+01 4.008359238e+01 2.38 3.811334019e+01 3.811334019e+01 2.40 3.623156450e+01 3.623156450e+01 2.42 3.443455130e+01 3.443455130e+01 2.44 3.271814263e+01 3.271814263e+01 2.46 3.107900025e+01 3.107900025e+01 2.48 2.951541317e+01 2.951541317e+01 2.50 2.802434028e+01 2.802434028e+01 2.52 2.660290207e+01 2.660290207e+01 2.54 2.524834975e+01 2.524834975e+01 2.56 2.395797036e+01 2.395797036e+01 2.58 2.272870777e+01 2.272870777e+01 2.60 2.155883856e+01 2.155883856e+01 2.62 2.044579588e+01 2.044579588e+01 2.64 1.938724799e+01 1.938724799e+01 2.66 1.838080951e+01 1.838080951e+01 2.68 1.742301277e+01 1.742301277e+01 2.70 1.651269122e+01 1.651269122e+01 2.72 1.564806018e+01 1.564806018e+01 2.74 1.482681637e+01 1.482681637e+01 2.76 1.404673282e+01 1.404673282e+01 2.78 1.330565654e+01 1.330565654e+01 2.80 1.260150759e+01 1.260150759e+01 2.82 1.193227951e+01 1.193227951e+01 2.84 1.129604075e+01 1.129604075e+01 2.86 1.069079477e+01 1.069079477e+01 2.88 1.011491905e+01 1.011491905e+01 2.90 9.566757309e+00 9.566757309e+00 2.92 9.044694955e+00 9.044694955e+00 2.94 8.547209992e+00 8.547209992e+00 2.96 8.072875129e+00 8.072875129e+00 2.98 7.620308182e+00 7.620308182e+00 3.00 7.188250522e+00 7.188250522e+00 3.02 6.775675987e+00 6.775675987e+00 3.04 6.381530094e+00 6.381530094e+00 3.06 6.004851010e+00 6.004851010e+00 3.08 5.644764891e+00 5.644764891e+00 3.10 5.300480142e+00 5.300480142e+00 3.12 4.971280716e+00 4.971280716e+00 3.14 4.656518646e+00 4.656518646e+00 3.16 4.355371872e+00 4.355371872e+00 3.18 4.067540218e+00 4.067540218e+00 3.20 3.792592430e+00 3.792592430e+00 3.22 3.530057274e+00 3.530057274e+00 3.24 3.279493739e+00 3.279493739e+00 3.26 3.040483647e+00 3.040483647e+00 3.28 2.812625116e+00 2.812625116e+00 3.30 2.595527021e+00 2.595527021e+00 3.32 2.388804529e+00 2.388804529e+00 3.34 2.192075758e+00 2.192075758e+00 3.36 2.004959514e+00 2.004959514e+00 3.38 1.826602816e+00 1.826602816e+00 3.40 1.657161607e+00 1.657161607e+00 3.42 1.496291590e+00 1.496291590e+00 3.44 1.343530308e+00 1.343530308e+00 3.46 1.198448955e+00 1.198448955e+00 3.48 1.060790519e+00 1.060790519e+00 3.50 9.301681448e-01 9.301681448e-01 3.52 8.057332342e-01 8.057332342e-01 3.54 6.874253520e-01 6.874253520e-01 3.56 5.752510733e-01 5.752510733e-01 3.58 4.688507450e-01 4.688507450e-01 3.60 3.678900317e-01 3.678900317e-01 3.62 2.720597271e-01 2.720597271e-01 3.64 1.810752732e-01 1.810752732e-01 3.66 9.467600373e-02 9.467600373e-02 3.68 1.262186658e-02 1.262186658e-02 3.70 -6.542706472e-02 -6.542706472e-02 3.72 -1.395142914e-01 -1.395142914e-01 3.74 -2.098211623e-01 -2.098211623e-01 3.76 -2.765118161e-01 -2.765118161e-01 3.78 -3.397345178e-01 -3.397345178e-01 3.80 -3.996234376e-01 -3.996234376e-01 3.82 -4.563003957e-01 -4.563003957e-01 3.84 -5.098765383e-01 -5.098765383e-01 3.86 -5.604539148e-01 -5.604539148e-01 3.88 -6.081269329e-01 -6.081269329e-01 3.90 -6.529836773e-01 -6.529836773e-01 3.92 -6.951070810e-01 -6.951070810e-01 3.94 -7.345759455e-01 -7.345759455e-01 3.96 -7.714658125e-01 -7.714658125e-01 3.98 -8.058496930e-01 -8.058496930e-01 4.00 -8.377986622e-01 -8.377986622e-01 4.02 -8.673823336e-01 -8.673823336e-01 4.04 -8.948999118e-01 -8.948999118e-01 4.06 -9.201685736e-01 -9.201685736e-01 4.08 -9.432261187e-01 -9.432261187e-01 4.10 -9.641483400e-01 -9.641483400e-01 4.12 -9.830091481e-01 -9.830091481e-01 4.14 -9.998807778e-01 -9.998807778e-01 4.16 -1.014833961e+00 -1.014833961e+00 4.18 -1.027938071e+00 -1.027938071e+00 4.20 -1.039261234e+00 -1.039261234e+00 4.22 -1.049029565e+00 -1.049029565e+00 4.24 -1.057164825e+00 -1.057164825e+00 4.26 -1.063677834e+00 -1.063677834e+00 4.28 -1.068639391e+00 -1.068639391e+00 4.30 -1.072118334e+00 -1.072118334e+00 4.32 -1.074181687e+00 -1.074181687e+00 4.34 -1.074894789e+00 -1.074894789e+00 4.36 -1.074321400e+00 -1.074321400e+00 4.38 -1.072523799e+00 -1.072523799e+00 4.40 -1.069562855e+00 -1.069562855e+00 4.42 -1.065498088e+00 -1.065498088e+00 4.44 -1.060387704e+00 -1.060387704e+00 4.46 -1.054288623e+00 -1.054288623e+00 4.48 -1.047256492e+00 -1.047256492e+00 4.50 -1.039345673e+00 -1.039345673e+00 4.52 -1.030609235e+00 -1.030609235e+00 4.54 -1.021098925e+00 -1.021098925e+00 4.56 -1.010865134e+00 -1.010865134e+00 4.58 -9.999568542e-01 -9.999568542e-01 4.60 -9.884216392e-01 -9.884216392e-01 4.62 -9.763055514e-01 -9.763055514e-01 4.64 -9.636531159e-01 -9.636531159e-01 4.66 -9.505072738e-01 -9.505072738e-01 4.68 -9.369093381e-01 -9.369093381e-01 4.70 -9.228989558e-01 -9.228989558e-01 4.72 -9.085140752e-01 -9.085140752e-01 4.74 -8.937909215e-01 -8.937909215e-01 4.76 -8.787639811e-01 -8.787639811e-01 4.78 -8.634659956e-01 -8.634659956e-01 4.80 -8.479279657e-01 -8.479279657e-01 4.82 -8.321791663e-01 -8.321791663e-01 4.84 -8.162471718e-01 -8.162471718e-01 4.86 -8.001578927e-01 -8.001578927e-01 4.88 -7.839356219e-01 -7.839356219e-01 4.90 -7.676030920e-01 -7.676030920e-01 4.92 -7.511815404e-01 -7.511815404e-01 4.94 -7.346907839e-01 -7.346907839e-01 4.96 -7.181493003e-01 -7.181493003e-01 4.98 -7.015743158e-01 -7.015743158e-01 5.00 -6.849818983e-01 -6.849818983e-01 5.02 -6.683870542e-01 -6.683870542e-01 5.04 -6.518038271e-01 -6.518038271e-01 5.06 -6.352453990e-01 -6.352453990e-01 5.08 -6.187241905e-01 -6.187241905e-01 5.10 -6.022519596e-01 -6.022519596e-01 5.12 -5.858398993e-01 -5.858398993e-01 5.14 -5.694987294e-01 -5.694987294e-01 5.16 -5.532387859e-01 -5.532387859e-01 5.18 -5.370701029e-01 -5.370701029e-01 5.20 -5.210024887e-01 -5.210024887e-01 5.22 -5.050455946e-01 -5.050455946e-01 5.24 -4.892089758e-01 -4.892089758e-01 5.26 -4.735021429e-01 -4.735021429e-01 5.28 -4.579346060e-01 -4.579346060e-01 5.30 -4.425159082e-01 -4.425159082e-01 5.32 -4.272556505e-01 -4.272556505e-01 5.34 -4.121635072e-01 -4.121635072e-01 5.36 -3.972492321e-01 -3.972492321e-01 5.38 -3.825226556e-01 -3.825226556e-01 5.40 -3.679936726e-01 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