# 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 = IdK2Rb # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 1.327123439e+06 1.327123439e+06 1.42 nan nan 1.44 8.839445079e+05 8.839445079e+05 1.46 7.244048217e+05 7.244048217e+05 1.48 5.952381694e+05 5.952381694e+05 1.50 4.903658829e+05 4.903658829e+05 1.52 4.049840703e+05 4.049840703e+05 1.54 3.352841679e+05 3.352841679e+05 1.56 2.782378553e+05 2.782378553e+05 1.58 2.314295900e+05 2.314295900e+05 1.60 1.929273932e+05 1.929273932e+05 1.62 1.611814738e+05 1.611814738e+05 1.64 1.349449343e+05 1.349449343e+05 1.66 1.132123669e+05 1.132123669e+05 1.68 9.517078092e+04 9.517078092e+04 1.70 8.016086124e+04 8.016086124e+04 1.72 6.764691773e+04 6.764691773e+04 1.74 5.719254909e+04 5.719254909e+04 1.76 4.844129726e+04 4.844129726e+04 1.78 4.110140773e+04 4.110140773e+04 1.80 3.493355777e+04 3.493355777e+04 1.82 2.974100471e+04 2.974100471e+04 1.84 2.536162365e+04 2.536162365e+04 1.86 2.166151915e+04 2.166151915e+04 1.88 1.852996278e+04 1.852996278e+04 1.90 1.587513714e+04 1.587513714e+04 1.92 1.362076750e+04 1.362076750e+04 1.94 1.170336796e+04 1.170336796e+04 1.96 1.007000932e+04 1.007000932e+04 1.98 8.676493551e+03 8.676493551e+03 2.00 7.485821448e+03 7.485821448e+03 2.02 6.466978330e+03 6.466978330e+03 2.04 5.593928289e+03 5.593928289e+03 2.06 4.844758806e+03 4.844758806e+03 2.08 4.201017340e+03 4.201017340e+03 2.10 3.647144554e+03 3.647144554e+03 2.12 3.169958120e+03 3.169958120e+03 2.14 2.758317016e+03 2.758317016e+03 2.16 2.402782948e+03 2.402782948e+03 2.18 2.095331677e+03 2.095331677e+03 2.20 1.829137595e+03 1.829137595e+03 2.22 1.598395179e+03 1.598395179e+03 2.24 1.398154702e+03 1.398154702e+03 2.26 1.224188146e+03 1.224188146e+03 2.28 1.072882461e+03 1.072882461e+03 2.30 9.411443679e+02 9.411443679e+02 2.32 8.263245567e+02 8.263245567e+02 2.34 7.261473682e+02 7.261473682e+02 2.36 6.386546536e+02 6.386546536e+02 2.38 5.621647741e+02 5.621647741e+02 2.40 4.952310996e+02 4.952310996e+02 2.42 4.366013620e+02 4.366013620e+02 2.44 3.851978531e+02 3.851978531e+02 2.46 3.400888165e+02 3.400888165e+02 2.48 3.004680994e+02 3.004680994e+02 2.50 2.656376045e+02 2.656376045e+02 2.52 2.349918114e+02 2.349918114e+02 2.54 2.080064363e+02 2.080064363e+02 2.56 1.842237229e+02 1.842237229e+02 2.58 1.632467529e+02 1.632467529e+02 2.60 1.447307119e+02 1.447307119e+02 2.62 1.283737804e+02 1.283737804e+02 2.64 1.139133332e+02 1.139133332e+02 2.66 1.011201525e+02 1.011201525e+02 2.68 8.979397289e+01 8.979397289e+01 2.70 7.975960139e+01 7.975960139e+01 2.72 7.086371536e+01 7.086371536e+01 2.74 6.297181919e+01 6.297181919e+01 2.76 5.596616631e+01 5.596616631e+01 2.78 4.974354222e+01 4.974354222e+01 2.80 4.421370757e+01 4.421370757e+01 2.82 3.929668083e+01 3.929668083e+01 2.84 3.492167010e+01 3.492167010e+01 2.86 3.102686689e+01 3.102686689e+01 2.88 2.755834382e+01 2.755834382e+01 2.90 2.446744790e+01 2.446744790e+01 2.92 2.171177856e+01 2.171177856e+01 2.94 1.925390078e+01 1.925390078e+01 2.96 1.706072535e+01 1.706072535e+01 2.98 1.510298283e+01 1.510298283e+01 3.00 1.335476402e+01 1.335476402e+01 3.02 1.179311823e+01 1.179311823e+01 3.04 1.039770183e+01 1.039770183e+01 3.06 9.150445106e+00 9.150445106e+00 3.08 8.035319904e+00 8.035319904e+00 3.10 7.038161633e+00 7.038161633e+00 3.12 6.146329984e+00 6.146329984e+00 3.14 5.348588274e+00 5.348588274e+00 3.16 4.634942712e+00 4.634942712e+00 3.18 3.996464899e+00 3.996464899e+00 3.20 3.425267725e+00 3.425267725e+00 3.22 2.914277016e+00 2.914277016e+00 3.24 2.457265320e+00 2.457265320e+00 3.26 2.048627566e+00 2.048627566e+00 3.28 1.683366138e+00 1.683366138e+00 3.30 1.357022830e+00 1.357022830e+00 3.32 1.065618461e+00 1.065618461e+00 3.34 8.055992616e-01 8.055992616e-01 3.36 5.737892525e-01 5.737892525e-01 3.38 3.673479351e-01 3.673479351e-01 3.40 1.837327082e-01 1.837327082e-01 3.42 2.066589977e-02 2.066589977e-02 3.44 -1.238959475e-01 -1.238959475e-01 3.46 -2.517877155e-01 -2.517877155e-01 3.48 -3.646586870e-01 -3.646586870e-01 3.50 -4.639933440e-01 -4.639933440e-01 3.52 -5.511212077e-01 -5.511212077e-01 3.54 -6.273262894e-01 -6.273262894e-01 3.56 -6.936417540e-01 -6.936417540e-01 3.58 -7.510296547e-01 -7.510296547e-01 3.60 -8.003882834e-01 -8.003882834e-01 3.62 -8.425324982e-01 -8.425324982e-01 3.64 -8.782077257e-01 -8.782077257e-01 3.66 -9.080824140e-01 -9.080824140e-01 3.68 -9.327632891e-01 -9.327632891e-01 3.70 -9.528057300e-01 -9.528057300e-01 3.72 -9.687145588e-01 -9.687145588e-01 3.74 -9.809484430e-01 -9.809484430e-01 3.76 -9.900173803e-01 -9.900173803e-01 3.78 -9.963684396e-01 -9.963684396e-01 3.80 -1.000119239e+00 -1.000119239e+00 3.82 -1.001591322e+00 -1.001591322e+00 3.84 -1.001067148e+00 -1.001067148e+00 3.86 -9.987972093e-01 -9.987972093e-01 3.88 -9.950284694e-01 -9.950284694e-01 3.90 -9.899653554e-01 -9.899653554e-01 3.92 -9.837891926e-01 -9.837891926e-01 3.94 -9.766600267e-01 -9.766600267e-01 3.96 -9.687184508e-01 -9.687184508e-01 3.98 -9.600877359e-01 -9.600877359e-01 4.00 -9.508748337e-01 -9.508748337e-01 4.02 -9.411721871e-01 -9.411721871e-01 4.04 -9.310592099e-01 -9.310592099e-01 4.06 -9.206036899e-01 -9.206036899e-01 4.08 -9.098631175e-01 -9.098631175e-01 4.10 -8.988859339e-01 -8.988859339e-01 4.12 -8.877126996e-01 -8.877126996e-01 4.14 -8.763771776e-01 -8.763771776e-01 4.16 -8.649073328e-01 -8.649073328e-01 4.18 -8.533254237e-01 -8.533254237e-01 4.20 -8.416512598e-01 -8.416512598e-01 4.22 -8.299006860e-01 -8.299006860e-01 4.24 -8.180866951e-01 -8.180866951e-01 4.26 -8.062201739e-01 -8.062201739e-01 4.28 -7.943103928e-01 -7.943103928e-01 4.30 -7.823654194e-01 -7.823654194e-01 4.32 -7.704059497e-01 -7.704059497e-01 4.34 -7.585225626e-01 -7.585225626e-01 4.36 -7.466020295e-01 -7.466020295e-01 4.38 -7.346539207e-01 -7.346539207e-01 4.40 -7.226872962e-01 -7.226872962e-01 4.42 -7.107108350e-01 -7.107108350e-01 4.44 -6.987329376e-01 -6.987329376e-01 4.46 -6.867618002e-01 -6.867618002e-01 4.48 -6.748054622e-01 -6.748054622e-01 4.50 -6.630057653e-01 -6.630057653e-01 4.52 -6.512556960e-01 -6.512556960e-01 4.54 -6.395108534e-01 -6.395108534e-01 4.56 -6.277843857e-01 -6.277843857e-01 4.58 -6.160884921e-01 -6.160884921e-01 4.60 -6.044344943e-01 -6.044344943e-01 4.62 -5.928328994e-01 -5.928328994e-01 4.64 -5.812934561e-01 -5.812934561e-01 4.66 -5.698252055e-01 -5.698252055e-01 4.68 -5.584365244e-01 -5.584365244e-01 4.70 -5.471351647e-01 -5.471351647e-01 4.72 -5.359282868e-01 -5.359282868e-01 4.74 -5.248224892e-01 -5.248224892e-01 4.76 -5.138238343e-01 -5.138238343e-01 4.78 -5.029378698e-01 -5.029378698e-01 4.80 -4.921696484e-01 -4.921696484e-01 4.82 -4.815237404e-01 -4.815237404e-01 4.84 -4.710041401e-01 -4.710041401e-01 4.86 -4.606146384e-01 -4.606146384e-01 4.88 -4.503584516e-01 -4.503584516e-01 4.90 -4.402383666e-01 -4.402383666e-01 4.92 -4.302567513e-01 -4.302567513e-01 4.94 -4.204155652e-01 -4.204155652e-01 4.96 -4.107155509e-01 -4.107155509e-01 4.98 -4.011565727e-01 -4.011565727e-01 5.00 -3.917425766e-01 -3.917425766e-01 5.02 -3.824731786e-01 -3.824731786e-01 5.04 -3.733484518e-01 -3.733484518e-01 5.06 -3.643681368e-01 -3.643681368e-01 5.08 -3.555316591e-01 -3.555316591e-01 5.10 -3.468381469e-01 -3.468381469e-01 5.12 -3.382864510e-01 -3.382864510e-01 5.14 -3.298751662e-01 -3.298751662e-01 5.16 -3.216026535e-01 -3.216026535e-01 5.18 -3.134670647e-01 -3.134670647e-01 5.20 -3.054663668e-01 -3.054663668e-01 5.22 -2.975983688e-01 -2.975983688e-01 5.24 -2.898607480e-01 -2.898607480e-01 5.26 -2.822510779e-01 -2.822510779e-01 5.28 -2.747668558e-01 -2.747668558e-01 5.30 -2.674055306e-01 -2.674055306e-01 5.32 -2.601645306e-01 -2.601645306e-01 5.34 -2.530412906e-01 -2.530412906e-01 5.36 -2.460332780e-01 -2.460332780e-01 5.38 -2.391380187e-01 -2.391380187e-01 5.40 -2.323531206e-01 -2.323531206e-01 5.42 -2.256762966e-01 -2.256762966e-01 5.44 -2.191053852e-01 -2.191053852e-01 5.46 -2.126383690e-01 -2.126383690e-01 5.48 -2.062733918e-01 -2.062733918e-01 5.50 -2.000120950e-01 -2.000120950e-01 5.52 -1.938564022e-01 -1.938564022e-01 5.54 -1.877966905e-01 -1.877966905e-01 5.56 -1.818320614e-01 -1.818320614e-01 5.58 -1.759618017e-01 -1.759618017e-01 5.60 -1.701853877e-01 -1.701853877e-01 5.62 -1.645024851e-01 -1.645024851e-01 5.64 -1.589129474e-01 -1.589129474e-01 5.66 -1.534168112e-01 -1.534168112e-01 5.68 -1.480142888e-01 -1.480142888e-01 5.70 -1.427057588e-01 -1.427057588e-01 5.72 -1.374917548e-01 -1.374917548e-01 5.74 -1.323729516e-01 -1.323729516e-01 5.76 -1.273501500e-01 -1.273501500e-01 5.78 -1.224242604e-01 -1.224242604e-01 5.80 -1.175962845e-01 -1.175962845e-01 5.82 -1.128672964e-01 -1.128672964e-01 5.84 -1.082384236e-01 -1.082384236e-01 5.86 -1.037108258e-01 -1.037108258e-01 5.88 -9.928567585e-02 -9.928567585e-02 5.90 -9.496413834e-02 -9.496413834e-02 5.92 -9.074735026e-02 -9.074735026e-02 5.94 -8.663640125e-02 -8.663640125e-02 5.96 -8.263231474e-02 -8.263231474e-02 5.98 -7.873603009e-02 -7.873603009e-02 6.00 -7.494838567e-02 -7.494838567e-02